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_F 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 0.000 176.515 176.600 -0.141 0.000 1.382 1 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 1 E CB 0.000 29.530 29.700 -0.283 0.000 0.812 2 V N 2.580 122.372 119.914 -0.204 0.000 2.357 2 V HA 0.253 4.372 4.120 -0.000 0.000 0.284 2 V C -0.068 176.018 176.094 -0.014 0.000 1.018 2 V CA -0.756 61.406 62.300 -0.230 0.000 0.841 2 V CB 1.522 32.995 31.823 -0.582 0.000 0.991 2 V HN 0.452 nan 8.190 nan 0.000 0.437 3 V N 6.925 126.877 119.914 0.063 0.000 2.406 3 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 3 V C 0.881 177.086 176.094 0.185 0.000 1.043 3 V CA -0.043 62.354 62.300 0.162 0.000 0.915 3 V CB 1.276 33.166 31.823 0.112 0.000 0.988 3 V HN 0.744 nan 8.190 nan 0.000 0.466 4 L N 4.392 125.768 121.223 0.254 0.000 2.316 4 L HA 0.353 4.692 4.340 -0.000 0.000 0.207 4 L C 0.187 177.161 176.870 0.173 0.000 1.070 4 L CA 0.757 55.731 54.840 0.223 0.000 0.820 4 L CB 0.339 42.578 42.059 0.301 0.000 0.992 4 L HN 0.469 nan 8.230 nan 0.000 0.466 5 L N -0.595 120.764 121.223 0.227 0.000 2.445 5 L HA 0.537 4.876 4.340 -0.000 0.000 0.262 5 L C -1.950 175.099 176.870 0.297 0.000 0.974 5 L CA -0.169 54.815 54.840 0.240 0.000 0.822 5 L CB 2.096 44.291 42.059 0.228 0.000 1.339 5 L HN -0.191 nan 8.230 nan 0.000 0.409 6 D N 2.679 123.260 120.400 0.301 0.000 2.328 6 D HA 0.138 4.778 4.640 -0.000 0.000 0.243 6 D C 0.275 176.758 176.300 0.305 0.000 1.324 6 D CA -0.309 53.863 54.000 0.288 0.000 0.966 6 D CB 0.528 41.441 40.800 0.187 0.000 1.324 6 D HN 0.404 nan 8.370 nan 0.000 0.549 7 F N 3.557 123.659 119.950 0.252 0.000 2.126 7 F HA -0.074 4.453 4.527 0.000 0.000 0.299 7 F C 1.848 177.696 175.800 0.080 0.000 1.096 7 F CA 2.048 60.156 58.000 0.179 0.000 1.255 7 F CB 0.150 39.229 39.000 0.131 0.000 0.997 7 F HN 0.388 nan 8.300 nan 0.000 0.479 8 A N 0.424 123.259 122.820 0.025 0.000 2.119 8 A HA 0.384 4.704 4.320 -0.000 0.000 0.217 8 A C 1.527 179.066 177.584 -0.075 0.000 1.153 8 A CA 0.602 52.592 52.037 -0.078 0.000 0.692 8 A CB -1.368 17.691 19.000 0.099 0.000 0.799 8 A HN 0.457 nan 8.150 nan 0.000 0.458 9 A N -0.684 122.121 122.820 -0.025 0.000 2.296 9 A HA 0.584 4.904 4.320 -0.000 0.000 0.264 9 A C 1.013 178.568 177.584 -0.049 0.000 1.097 9 A CA 0.101 52.131 52.037 -0.011 0.000 0.811 9 A CB -0.049 18.970 19.000 0.031 0.000 1.072 9 A HN 1.227 nan 8.150 nan 0.000 0.495 10 A N -0.359 122.447 122.820 -0.024 0.000 3.004 10 A HA 0.456 4.776 4.320 -0.000 0.000 0.254 10 A C 1.118 178.675 177.584 -0.044 0.000 1.857 10 A CA 0.776 52.795 52.037 -0.030 0.000 1.460 10 A CB -1.629 17.367 19.000 -0.007 0.000 0.963 10 A HN 2.362 nan 8.150 nan 0.000 0.624 11 G N -1.797 106.948 108.800 -0.092 0.000 3.290 11 G HA2 0.024 3.984 3.960 -0.000 0.000 0.220 11 G HA3 0.024 3.984 3.960 -0.000 0.000 0.220 11 G C 0.886 175.750 174.900 -0.060 0.000 0.940 11 G CA 0.213 45.261 45.100 -0.086 0.000 0.884 11 G HN 1.041 nan 8.290 nan 0.000 0.649 12 G N 1.263 110.007 108.800 -0.094 0.000 2.534 12 G HA2 0.100 4.059 3.960 -0.000 0.000 0.217 12 G HA3 0.100 4.059 3.960 -0.000 0.000 0.217 12 G C 1.373 176.265 174.900 -0.012 0.000 1.128 12 G CA 1.433 46.555 45.100 0.036 0.000 0.784 12 G HN 0.604 nan 8.290 nan 0.000 0.542 13 E N 0.276 120.228 120.200 -0.413 0.000 2.427 13 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 13 E C 0.383 176.887 176.600 -0.160 0.000 1.028 13 E CA -0.033 56.072 56.400 -0.492 0.000 0.864 13 E CB -0.187 28.903 29.700 -1.018 0.000 0.813 13 E HN 0.125 nan 8.360 nan 0.000 0.514 14 L N 0.845 122.066 121.223 -0.003 0.000 2.375 14 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 14 L C 1.478 178.587 176.870 0.399 0.000 1.107 14 L CA 1.057 55.978 54.840 0.135 0.000 0.806 14 L CB 0.426 42.529 42.059 0.073 0.000 1.146 14 L HN 0.354 nan 8.230 nan 0.000 0.447 15 G N 0.876 109.906 108.800 0.383 0.000 2.131 15 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.223 15 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.223 15 G C -0.503 174.667 174.900 0.449 0.000 0.990 15 G CA -0.419 44.898 45.100 0.362 0.000 0.671 15 G HN 0.422 nan 8.290 nan 0.000 0.521 16 W N -0.376 121.024 121.300 0.167 0.000 2.448 16 W HA 0.792 5.452 4.660 -0.000 0.000 0.339 16 W C 0.401 176.958 176.519 0.063 0.000 1.124 16 W CA -1.267 56.139 57.345 0.101 0.000 1.262 16 W CB 0.922 30.396 29.460 0.023 0.000 1.251 16 W HN 0.217 nan 8.180 nan 0.000 0.597 17 L N 2.604 123.931 121.223 0.175 0.000 2.329 17 L HA 0.743 5.082 4.340 -0.000 0.000 0.279 17 L C 0.037 176.920 176.870 0.022 0.000 1.014 17 L CA -0.387 54.498 54.840 0.077 0.000 0.814 17 L CB 1.458 43.504 42.059 -0.021 0.000 1.257 17 L HN 0.526 nan 8.230 nan 0.000 0.424 18 T N 0.005 114.640 114.554 0.135 0.000 2.824 18 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 18 T C -0.934 173.916 174.700 0.249 0.000 0.993 18 T CA -0.594 61.617 62.100 0.185 0.000 0.967 18 T CB 1.232 70.296 68.868 0.326 0.000 0.960 18 T HN 0.763 nan 8.240 nan 0.000 0.441 19 H N 2.831 121.963 119.070 0.102 0.000 2.877 19 H HA 0.562 5.117 4.556 -0.001 0.000 0.347 19 H C -3.037 172.433 175.328 0.238 0.000 1.042 19 H CA -1.585 54.548 56.048 0.142 0.000 1.276 19 H CB 2.224 32.025 29.762 0.065 0.000 1.681 19 H HN 0.457 nan 8.280 nan 0.000 0.521 20 P HA 0.069 nan 4.420 nan 0.000 0.274 20 P C -1.277 176.029 177.300 0.010 0.000 1.237 20 P CA -0.248 62.642 63.100 -0.349 0.000 0.793 20 P CB 0.631 32.157 31.700 -0.290 0.000 0.977 21 Y N 0.767 121.048 120.300 -0.031 0.000 2.308 21 Y HA 0.480 5.030 4.550 -0.001 0.000 0.329 21 Y C 1.428 177.344 175.900 0.027 0.000 1.111 21 Y CA 1.576 59.700 58.100 0.040 0.000 1.179 21 Y CB 0.709 39.211 38.460 0.069 0.000 1.201 21 Y HN 0.788 nan 8.280 nan 0.000 0.483 22 G N 4.362 112.662 108.800 -0.835 0.000 2.491 22 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.203 22 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.203 22 G C 0.518 175.226 174.900 -0.320 0.000 1.052 22 G CA 0.253 44.977 45.100 -0.626 0.000 0.675 22 G HN 0.591 nan 8.290 nan 0.000 0.504 23 K N 0.167 120.445 120.400 -0.205 0.000 4.253 23 K HA 0.603 4.923 4.320 -0.000 0.000 0.209 23 K C 1.695 178.220 176.600 -0.124 0.000 1.106 23 K CA 0.193 56.394 56.287 -0.142 0.000 1.876 23 K CB -0.665 31.768 32.500 -0.111 0.000 2.732 23 K HN 1.187 nan 8.250 nan 0.000 0.648 24 G N 1.235 109.963 108.800 -0.120 0.000 2.551 24 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.383 24 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.383 24 G C -0.671 174.170 174.900 -0.099 0.000 1.370 24 G CA 0.581 45.602 45.100 -0.132 0.000 0.940 24 G HN 0.432 nan 8.290 nan 0.000 0.524 25 W N 0.471 121.767 121.300 -0.007 0.000 2.193 25 W HA 0.487 5.146 4.660 -0.001 0.000 0.338 25 W C 0.469 177.076 176.519 0.147 0.000 1.310 25 W CA 0.659 58.037 57.345 0.055 0.000 1.243 25 W CB 0.540 30.013 29.460 0.022 0.000 1.165 25 W HN 0.438 nan 8.180 nan 0.000 0.566 26 D N 2.618 123.304 120.400 0.478 0.000 2.890 26 D HA 0.123 4.763 4.640 -0.000 0.000 0.233 26 D C -1.753 174.610 176.300 0.105 0.000 1.306 26 D CA -0.767 53.384 54.000 0.252 0.000 0.929 26 D CB 1.687 42.540 40.800 0.087 0.000 1.512 26 D HN 0.178 nan 8.370 nan 0.000 0.568 27 L N 4.456 125.617 121.223 -0.104 0.000 2.313 27 L HA 0.411 4.750 4.340 -0.000 0.000 0.282 27 L C -0.609 176.191 176.870 -0.117 0.000 1.092 27 L CA 0.358 54.920 54.840 -0.464 0.000 0.831 27 L CB 0.233 41.968 42.059 -0.540 0.000 1.159 27 L HN 0.356 nan 8.230 nan 0.000 0.442 28 M N 4.958 124.512 119.600 -0.077 0.000 2.465 28 M HA 0.380 4.860 4.480 -0.000 0.000 0.316 28 M C -0.748 175.499 176.300 -0.088 0.000 1.121 28 M CA -0.524 54.752 55.300 -0.039 0.000 0.934 28 M CB 2.047 34.628 32.600 -0.032 0.000 1.692 28 M HN 0.521 nan 8.290 nan 0.000 0.444 29 Q N 2.842 122.524 119.800 -0.196 0.000 2.368 29 Q HA 0.300 4.640 4.340 -0.000 0.000 0.256 29 Q C -1.173 174.660 176.000 -0.278 0.000 0.980 29 Q CA -0.446 55.077 55.803 -0.466 0.000 0.887 29 Q CB 0.981 29.349 28.738 -0.618 0.000 1.221 29 Q HN 0.602 nan 8.270 nan 0.000 0.458 30 N N 3.565 122.123 118.700 -0.236 0.000 2.493 30 N HA 0.483 5.223 4.740 -0.000 0.000 0.275 30 N C -0.566 174.842 175.510 -0.169 0.000 1.186 30 N CA -0.040 52.920 53.050 -0.150 0.000 0.978 30 N CB 0.995 39.433 38.487 -0.082 0.000 1.184 30 N HN 0.541 nan 8.380 nan 0.000 0.487 31 I N 0.990 121.493 120.570 -0.111 0.000 2.498 31 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 31 I C -0.748 175.332 176.117 -0.061 0.000 1.032 31 I CA -0.644 60.598 61.300 -0.096 0.000 1.073 31 I CB 1.810 39.759 38.000 -0.085 0.000 1.251 31 I HN 0.201 nan 8.210 nan 0.000 0.426 32 M N 6.458 126.026 119.600 -0.052 0.000 2.213 32 M HA 0.440 4.920 4.480 -0.000 0.000 0.286 32 M C -0.470 175.812 176.300 -0.030 0.000 1.008 32 M CA -0.116 55.163 55.300 -0.035 0.000 0.937 32 M CB 0.995 33.577 32.600 -0.030 0.000 1.600 32 M HN 0.501 nan 8.290 nan 0.000 0.450 33 N N 3.672 122.358 118.700 -0.024 0.000 2.714 33 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 33 N C -0.662 174.836 175.510 -0.021 0.000 1.014 33 N CA 1.287 54.325 53.050 -0.020 0.000 0.735 33 N CB -0.930 37.547 38.487 -0.016 0.000 0.924 33 N HN 0.953 nan 8.380 nan 0.000 0.540 34 D N -2.518 117.866 120.400 -0.025 0.000 3.006 34 D HA -0.191 4.448 4.640 -0.000 0.000 0.208 34 D C -0.037 176.245 176.300 -0.030 0.000 1.116 34 D CA 1.171 55.155 54.000 -0.026 0.000 0.998 34 D CB -0.450 40.339 40.800 -0.018 0.000 1.124 34 D HN 0.423 nan 8.370 nan 0.000 0.413 35 M N 0.562 120.142 119.600 -0.034 0.000 2.144 35 M HA 0.301 4.781 4.480 -0.000 0.000 0.356 35 M C -2.170 174.092 176.300 -0.064 0.000 1.217 35 M CA -2.065 53.214 55.300 -0.035 0.000 1.087 35 M CB 0.560 33.144 32.600 -0.026 0.000 1.609 35 M HN -0.215 nan 8.290 nan 0.000 0.467 36 P HA 0.237 nan 4.420 nan 0.000 0.271 36 P C -0.645 176.553 177.300 -0.170 0.000 1.226 36 P CA -0.086 62.912 63.100 -0.170 0.000 0.765 36 P CB 0.564 32.182 31.700 -0.137 0.000 0.835 37 I N 4.098 124.526 120.570 -0.235 0.000 2.420 37 I HA 0.342 4.512 4.170 -0.000 0.000 0.282 37 I C -1.122 174.880 176.117 -0.192 0.000 1.019 37 I CA -1.123 60.089 61.300 -0.145 0.000 1.130 37 I CB 0.514 38.480 38.000 -0.057 0.000 1.262 37 I HN 0.128 nan 8.210 nan 0.000 0.454 38 Y N 7.653 127.890 120.300 -0.105 0.000 2.307 38 Y HA 0.596 5.145 4.550 -0.000 0.000 0.324 38 Y C 0.568 176.539 175.900 0.117 0.000 1.238 38 Y CA -0.304 57.738 58.100 -0.097 0.000 1.280 38 Y CB 1.519 39.797 38.460 -0.302 0.000 1.248 38 Y HN 0.575 nan 8.280 nan 0.000 0.508 39 M N 0.910 120.689 119.600 0.299 0.000 2.520 39 M HA 0.492 4.972 4.480 -0.000 0.000 0.280 39 M C -2.410 173.884 176.300 -0.010 0.000 1.232 39 M CA -0.967 54.476 55.300 0.239 0.000 0.892 39 M CB 2.241 34.919 32.600 0.129 0.000 1.728 39 M HN 0.539 nan 8.290 nan 0.000 0.475 40 Y N 0.682 120.912 120.300 -0.116 0.000 2.328 40 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 40 Y C 0.045 176.055 175.900 0.183 0.000 1.008 40 Y CA 0.181 58.250 58.100 -0.052 0.000 1.129 40 Y CB 1.922 40.158 38.460 -0.373 0.000 1.185 40 Y HN 0.817 nan 8.280 nan 0.000 0.476 41 S N 3.042 118.983 115.700 0.402 0.000 2.540 41 S HA 0.795 5.265 4.470 -0.000 0.000 0.275 41 S C -1.951 172.647 174.600 -0.003 0.000 1.123 41 S CA -0.612 57.694 58.200 0.178 0.000 0.907 41 S CB 1.468 64.717 63.200 0.082 0.000 1.081 41 S HN 0.498 nan 8.310 nan 0.000 0.476 42 V N 3.594 123.350 119.914 -0.265 0.000 2.969 42 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 42 V C -1.211 174.705 176.094 -0.296 0.000 1.192 42 V CA -0.381 61.675 62.300 -0.408 0.000 0.962 42 V CB 1.813 33.091 31.823 -0.908 0.000 1.045 42 V HN 1.055 nan 8.190 nan 0.000 0.428 43 c N 5.795 124.264 118.600 -0.218 0.000 3.235 43 c HA 0.429 4.999 4.570 -0.000 0.000 0.198 43 c C 0.250 174.219 174.090 -0.202 0.000 1.527 43 c CA -0.598 55.634 56.329 -0.162 0.000 1.167 43 c CB -1.278 41.206 42.510 -0.044 0.000 1.938 43 c HN 0.918 nan 8.230 nan 0.000 0.593 44 N N 1.131 119.692 118.700 -0.232 0.000 3.298 44 N HA 0.120 4.860 4.740 -0.000 0.000 0.292 44 N C 1.324 176.689 175.510 -0.242 0.000 1.271 44 N CA -0.167 52.754 53.050 -0.214 0.000 1.184 44 N CB 0.853 39.228 38.487 -0.187 0.000 1.452 44 N HN 0.634 nan 8.380 nan 0.000 0.534 45 V N -1.627 118.082 119.914 -0.343 0.000 3.235 45 V HA 0.087 4.206 4.120 -0.000 0.000 0.259 45 V C 1.504 177.408 176.094 -0.317 0.000 1.133 45 V CA 0.711 62.766 62.300 -0.408 0.000 1.128 45 V CB -0.062 31.294 31.823 -0.778 0.000 0.757 45 V HN 0.487 nan 8.190 nan 0.000 0.469 46 M N 1.705 121.149 119.600 -0.261 0.000 2.441 46 M HA 0.329 4.809 4.480 -0.000 0.000 0.244 46 M C 0.635 176.867 176.300 -0.114 0.000 1.122 46 M CA 0.408 55.605 55.300 -0.172 0.000 1.041 46 M CB -0.188 32.329 32.600 -0.140 0.000 1.438 46 M HN 0.675 nan 8.290 nan 0.000 0.484 47 S N -0.725 114.907 115.700 -0.114 0.000 2.526 47 S HA 0.817 5.287 4.470 -0.000 0.000 0.293 47 S C 0.215 174.770 174.600 -0.076 0.000 1.092 47 S CA -0.818 57.334 58.200 -0.081 0.000 0.980 47 S CB 2.273 65.429 63.200 -0.072 0.000 1.048 47 S HN 0.271 nan 8.310 nan 0.000 0.483 48 G N -0.102 108.666 108.800 -0.053 0.000 2.535 48 G HA2 0.478 4.437 3.960 -0.000 0.000 0.282 48 G HA3 0.478 4.437 3.960 -0.000 0.000 0.282 48 G C -0.513 174.366 174.900 -0.034 0.000 1.350 48 G CA -0.551 44.524 45.100 -0.042 0.000 1.039 48 G HN 0.836 nan 8.290 nan 0.000 0.509 49 D N -1.106 119.282 120.400 -0.019 0.000 2.870 49 D HA -0.106 4.533 4.640 -0.000 0.000 0.228 49 D C 0.140 176.436 176.300 -0.007 0.000 1.147 49 D CA 0.861 54.858 54.000 -0.004 0.000 0.757 49 D CB -0.586 40.214 40.800 -0.001 0.000 1.091 49 D HN 0.256 nan 8.370 nan 0.000 0.429 50 Q N 0.529 120.313 119.800 -0.027 0.000 2.332 50 Q HA 0.331 4.671 4.340 -0.000 0.000 0.263 50 Q C 0.215 176.210 176.000 -0.007 0.000 0.979 50 Q CA 0.612 56.390 55.803 -0.042 0.000 0.885 50 Q CB 1.092 29.774 28.738 -0.093 0.000 1.218 50 Q HN 0.163 nan 8.270 nan 0.000 0.405 51 D N 2.389 122.804 120.400 0.025 0.000 2.823 51 D HA 0.148 4.788 4.640 -0.000 0.000 0.255 51 D C -1.186 175.222 176.300 0.181 0.000 1.257 51 D CA -0.312 53.756 54.000 0.113 0.000 0.803 51 D CB 0.126 41.055 40.800 0.215 0.000 1.384 51 D HN 0.266 nan 8.370 nan 0.000 0.541 52 N N 1.452 120.165 118.700 0.022 0.000 2.400 52 N HA 0.389 5.129 4.740 -0.000 0.000 0.288 52 N C -0.852 174.773 175.510 0.192 0.000 1.024 52 N CA -0.199 52.921 53.050 0.117 0.000 0.894 52 N CB 1.135 39.557 38.487 -0.107 0.000 1.173 52 N HN 0.212 nan 8.380 nan 0.000 0.487 53 W N 1.629 123.108 121.300 0.298 0.000 2.656 53 W HA 0.497 5.156 4.660 -0.002 0.000 0.327 53 W C -0.491 175.973 176.519 -0.092 0.000 1.041 53 W CA -0.721 56.681 57.345 0.095 0.000 1.229 53 W CB 1.221 30.602 29.460 -0.131 0.000 1.397 53 W HN 0.230 nan 8.180 nan 0.000 0.479 54 L N 4.588 125.692 121.223 -0.197 0.000 2.349 54 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 54 L C -0.693 176.059 176.870 -0.196 0.000 0.996 54 L CA -0.963 53.629 54.840 -0.413 0.000 0.825 54 L CB 1.212 42.603 42.059 -1.114 0.000 1.243 54 L HN 0.457 nan 8.230 nan 0.000 0.412 55 R N 2.812 123.176 120.500 -0.225 0.000 2.534 55 R HA 0.524 4.864 4.340 -0.000 0.000 0.301 55 R C -0.405 175.737 176.300 -0.264 0.000 0.961 55 R CA -0.169 55.798 56.100 -0.221 0.000 0.871 55 R CB 1.503 31.573 30.300 -0.384 0.000 1.170 55 R HN 0.882 nan 8.270 nan 0.000 0.446 56 T N 1.159 115.411 114.554 -0.503 0.000 2.734 56 T HA 0.015 4.365 4.350 -0.000 0.000 0.314 56 T C 0.739 175.224 174.700 -0.358 0.000 1.057 56 T CA -0.637 60.831 62.100 -1.054 0.000 1.047 56 T CB 0.339 68.718 68.868 -0.815 0.000 0.991 56 T HN 0.725 nan 8.240 nan 0.000 0.540 57 N N -0.134 118.333 118.700 -0.389 0.000 2.297 57 N HA -0.080 4.660 4.740 -0.000 0.000 0.232 57 N C -0.357 175.157 175.510 0.006 0.000 1.311 57 N CA -0.524 52.517 53.050 -0.015 0.000 0.897 57 N CB 0.061 38.548 38.487 0.000 0.000 1.137 57 N HN 0.798 nan 8.380 nan 0.000 0.449 58 W N 0.890 122.050 121.300 -0.233 0.000 2.264 58 W HA 0.234 4.893 4.660 -0.001 0.000 0.331 58 W C -0.879 175.253 176.519 -0.645 0.000 1.364 58 W CA -0.497 56.415 57.345 -0.721 0.000 1.253 58 W CB -0.068 29.053 29.460 -0.566 0.000 1.215 58 W HN 0.200 nan 8.180 nan 0.000 0.561 59 V N 8.703 127.911 119.914 -1.177 0.000 2.444 59 V HA 0.174 4.293 4.120 -0.000 0.000 0.294 59 V C -0.474 174.790 176.094 -1.383 0.000 1.022 59 V CA -1.309 60.312 62.300 -1.131 0.000 0.850 59 V CB 0.536 31.596 31.823 -1.271 0.000 0.992 59 V HN 0.243 nan 8.190 nan 0.000 0.426 60 Y N 3.186 122.936 120.300 -0.916 0.000 2.597 60 Y HA 0.114 4.664 4.550 0.000 0.000 0.336 60 Y C 1.589 177.296 175.900 -0.321 0.000 1.216 60 Y CA 0.364 58.050 58.100 -0.691 0.000 1.463 60 Y CB 0.524 38.704 38.460 -0.466 0.000 1.303 60 Y HN 0.581 nan 8.280 nan 0.000 0.576 61 R N 1.977 122.459 120.500 -0.029 0.000 2.100 61 R HA 0.093 4.433 4.340 -0.000 0.000 0.220 61 R C 1.513 177.800 176.300 -0.021 0.000 1.091 61 R CA 0.970 57.114 56.100 0.072 0.000 0.986 61 R CB -0.436 29.891 30.300 0.046 0.000 0.888 61 R HN 1.096 nan 8.270 nan 0.000 0.444 62 G N 1.185 109.979 108.800 -0.010 0.000 2.622 62 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.307 62 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.307 62 G C 0.334 175.182 174.900 -0.087 0.000 1.226 62 G CA 0.702 45.781 45.100 -0.035 0.000 0.997 62 G HN 0.629 nan 8.290 nan 0.000 0.551 63 E N 1.052 121.175 120.200 -0.128 0.000 2.463 63 E HA 0.563 4.913 4.350 -0.000 0.000 0.193 63 E C 1.146 177.552 176.600 -0.324 0.000 1.041 63 E CA 0.449 56.762 56.400 -0.145 0.000 0.879 63 E CB 0.171 29.848 29.700 -0.038 0.000 0.997 63 E HN 1.148 nan 8.360 nan 0.000 0.478 64 A N 1.423 123.857 122.820 -0.644 0.000 2.540 64 A HA 0.011 4.330 4.320 -0.000 0.000 0.239 64 A C 0.569 177.925 177.584 -0.380 0.000 1.061 64 A CA 0.086 51.603 52.037 -0.867 0.000 0.758 64 A CB 0.466 18.886 19.000 -0.967 0.000 0.991 64 A HN 0.359 nan 8.150 nan 0.000 0.502 65 E N 0.630 120.667 120.200 -0.271 0.000 2.288 65 E HA 0.124 4.474 4.350 -0.000 0.000 0.200 65 E C 0.736 177.203 176.600 -0.223 0.000 0.880 65 E CA 0.098 56.386 56.400 -0.187 0.000 0.971 65 E CB 0.379 30.011 29.700 -0.112 0.000 0.954 65 E HN 0.673 nan 8.360 nan 0.000 0.489 66 R N 1.661 122.035 120.500 -0.211 0.000 2.393 66 R HA 0.372 4.711 4.340 -0.000 0.000 0.315 66 R C -0.822 175.250 176.300 -0.379 0.000 0.952 66 R CA -0.362 55.536 56.100 -0.336 0.000 0.842 66 R CB 0.713 30.810 30.300 -0.339 0.000 1.163 66 R HN 0.095 nan 8.270 nan 0.000 0.450 67 I N 0.449 120.724 120.570 -0.492 0.000 2.498 67 I HA 0.538 4.708 4.170 -0.000 0.000 0.301 67 I C -1.181 174.546 176.117 -0.649 0.000 0.984 67 I CA -0.775 60.293 61.300 -0.387 0.000 1.204 67 I CB 1.238 39.021 38.000 -0.361 0.000 1.362 67 I HN 0.345 nan 8.210 nan 0.000 0.471 68 F N 4.899 124.575 119.950 -0.457 0.000 2.469 68 F HA 0.629 5.156 4.527 0.001 0.000 0.332 68 F C -0.082 175.474 175.800 -0.406 0.000 1.103 68 F CA -0.589 57.085 58.000 -0.543 0.000 0.979 68 F CB 1.766 40.200 39.000 -0.943 0.000 1.137 68 F HN 0.276 nan 8.300 nan 0.000 0.463 69 I N 2.497 123.077 120.570 0.017 0.000 2.410 69 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 69 I C -0.601 175.663 176.117 0.245 0.000 1.009 69 I CA -0.491 60.894 61.300 0.141 0.000 1.111 69 I CB 1.693 39.752 38.000 0.099 0.000 1.262 69 I HN 0.586 nan 8.210 nan 0.000 0.443 70 E N 7.759 128.160 120.200 0.334 0.000 2.151 70 E HA 0.554 4.903 4.350 -0.000 0.000 0.275 70 E C -1.562 175.242 176.600 0.339 0.000 0.936 70 E CA -0.616 55.985 56.400 0.337 0.000 0.777 70 E CB 1.445 31.362 29.700 0.361 0.000 1.108 70 E HN 0.555 nan 8.360 nan 0.000 0.401 71 L N 4.471 125.906 121.223 0.353 0.000 2.341 71 L HA 0.507 4.846 4.340 -0.000 0.000 0.278 71 L C -0.334 176.817 176.870 0.469 0.000 1.005 71 L CA -0.797 54.294 54.840 0.419 0.000 0.818 71 L CB 1.707 44.046 42.059 0.467 0.000 1.259 71 L HN 0.388 nan 8.230 nan 0.000 0.418 72 K N 4.605 125.247 120.400 0.404 0.000 2.292 72 K HA 0.746 5.065 4.320 -0.000 0.000 0.257 72 K C -1.201 175.630 176.600 0.386 0.000 0.940 72 K CA -0.515 55.960 56.287 0.312 0.000 0.811 72 K CB 2.210 34.815 32.500 0.174 0.000 1.120 72 K HN 0.435 nan 8.250 nan 0.000 0.428 73 F N -1.757 118.270 119.950 0.128 0.000 2.741 73 F HA 0.513 5.040 4.527 0.000 0.000 0.311 73 F C -0.909 174.959 175.800 0.113 0.000 1.149 73 F CA -1.071 56.998 58.000 0.114 0.000 0.930 73 F CB 1.340 40.441 39.000 0.169 0.000 1.312 73 F HN 0.404 nan 8.300 nan 0.000 0.450 74 T N -0.430 114.237 114.554 0.188 0.000 2.908 74 T HA 0.827 5.177 4.350 -0.000 0.000 0.290 74 T C -1.488 173.373 174.700 0.268 0.000 1.034 74 T CA -0.882 61.279 62.100 0.101 0.000 1.010 74 T CB 1.770 70.681 68.868 0.072 0.000 1.068 74 T HN 0.790 nan 8.240 nan 0.000 0.481 75 V N 2.027 122.078 119.914 0.228 0.000 2.483 75 V HA 0.535 4.655 4.120 -0.000 0.000 0.297 75 V C 0.225 176.443 176.094 0.206 0.000 1.027 75 V CA -1.078 61.381 62.300 0.266 0.000 0.855 75 V CB 1.620 33.650 31.823 0.345 0.000 0.995 75 V HN 1.015 nan 8.190 nan 0.000 0.424 76 R N 2.976 123.623 120.500 0.246 0.000 2.438 76 R HA 0.157 4.496 4.340 -0.000 0.000 0.287 76 R C 0.091 176.535 176.300 0.240 0.000 1.077 76 R CA -0.411 55.849 56.100 0.267 0.000 1.034 76 R CB 0.607 31.100 30.300 0.322 0.000 0.993 76 R HN 0.818 nan 8.270 nan 0.000 0.459 77 D N 3.397 123.897 120.400 0.166 0.000 2.450 77 D HA -0.067 4.573 4.640 -0.000 0.000 0.247 77 D C 0.539 176.959 176.300 0.199 0.000 1.162 77 D CA -0.007 54.076 54.000 0.140 0.000 0.879 77 D CB 0.786 41.633 40.800 0.078 0.000 1.163 77 D HN 0.572 nan 8.370 nan 0.000 0.472 78 c N 3.485 122.230 118.600 0.241 0.000 2.419 78 c HA -0.109 4.461 4.570 -0.000 0.000 0.283 78 c C 1.972 176.236 174.090 0.289 0.000 1.373 78 c CA 0.461 56.986 56.329 0.327 0.000 1.781 78 c CB -1.322 41.300 42.510 0.186 0.000 1.886 78 c HN 0.696 nan 8.230 nan 0.000 0.520 79 N N 0.719 119.511 118.700 0.153 0.000 2.521 79 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 79 N C 1.424 176.959 175.510 0.041 0.000 1.146 79 N CA 0.800 53.909 53.050 0.097 0.000 0.893 79 N CB -0.013 38.511 38.487 0.061 0.000 0.975 79 N HN 0.615 nan 8.380 nan 0.000 0.451 80 S N -0.171 115.504 115.700 -0.042 0.000 2.631 80 S HA 0.114 4.584 4.470 -0.000 0.000 0.217 80 S C 0.013 174.366 174.600 -0.412 0.000 0.958 80 S CA -0.347 57.719 58.200 -0.224 0.000 0.920 80 S CB -0.360 62.673 63.200 -0.278 0.000 0.776 80 S HN 0.081 nan 8.310 nan 0.000 0.517 81 F N 3.051 123.008 119.950 0.011 0.000 2.303 81 F HA 0.494 5.021 4.527 -0.000 0.000 0.368 81 F C -2.313 173.484 175.800 -0.005 0.000 1.105 81 F CA -2.468 55.528 58.000 -0.006 0.000 1.153 81 F CB 0.308 39.302 39.000 -0.009 0.000 1.362 81 F HN 0.015 nan 8.300 nan 0.000 0.511 82 P HA 0.092 nan 4.420 nan 0.000 0.267 82 P C 1.008 178.348 177.300 0.066 0.000 1.195 82 P CA 1.015 64.147 63.100 0.054 0.000 0.773 82 P CB 0.664 32.380 31.700 0.027 0.000 0.837 83 G N 0.289 109.116 108.800 0.046 0.000 2.347 83 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.247 83 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.247 83 G C 0.732 175.656 174.900 0.041 0.000 1.037 83 G CA 0.589 45.712 45.100 0.038 0.000 0.622 83 G HN 1.063 nan 8.290 nan 0.000 0.521 84 G N -1.053 107.782 108.800 0.059 0.000 3.118 84 G HA2 0.497 4.456 3.960 -0.000 0.000 0.105 84 G HA3 0.497 4.456 3.960 -0.000 0.000 0.105 84 G C 1.066 175.998 174.900 0.053 0.000 1.918 84 G CA 1.908 47.038 45.100 0.049 0.000 1.038 84 G HN 2.238 nan 8.290 nan 0.000 0.293 85 A N -0.093 122.742 122.820 0.026 0.000 2.251 85 A HA 0.089 4.409 4.320 -0.000 0.000 0.283 85 A C 1.747 179.321 177.584 -0.016 0.000 1.415 85 A CA 1.863 53.887 52.037 -0.022 0.000 0.742 85 A CB -1.931 17.036 19.000 -0.054 0.000 1.151 85 A HN 2.263 nan 8.150 nan 0.000 0.354 86 S N -0.190 115.502 115.700 -0.013 0.000 2.481 86 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 86 S C 1.556 176.148 174.600 -0.014 0.000 0.996 86 S CA 1.221 59.418 58.200 -0.004 0.000 0.942 86 S CB -0.380 62.819 63.200 -0.002 0.000 0.768 86 S HN 2.114 nan 8.310 nan 0.000 0.520 87 S N -0.338 115.340 115.700 -0.036 0.000 2.577 87 S HA 0.242 4.711 4.470 -0.000 0.000 0.219 87 S C 0.615 175.181 174.600 -0.057 0.000 0.962 87 S CA -0.326 57.849 58.200 -0.041 0.000 0.921 87 S CB -1.020 62.149 63.200 -0.050 0.000 0.789 87 S HN 0.591 nan 8.310 nan 0.000 0.497 88 c N 3.252 121.814 118.600 -0.064 0.000 2.644 88 c HA 0.529 5.098 4.570 -0.000 0.000 0.417 88 c C 0.128 174.212 174.090 -0.011 0.000 1.304 88 c CA -0.334 55.950 56.329 -0.075 0.000 2.035 88 c CB -0.239 42.221 42.510 -0.085 0.000 2.673 88 c HN 0.427 nan 8.230 nan 0.000 0.602 89 K N 3.749 124.148 120.400 -0.001 0.000 2.281 89 K HA 0.358 4.677 4.320 -0.000 0.000 0.242 89 K C 0.015 176.664 176.600 0.082 0.000 0.971 89 K CA -0.393 55.918 56.287 0.039 0.000 0.834 89 K CB 1.516 34.036 32.500 0.033 0.000 1.181 89 K HN 0.712 nan 8.250 nan 0.000 0.435 90 E N 0.642 120.903 120.200 0.102 0.000 2.651 90 E HA 0.071 4.421 4.350 -0.000 0.000 0.208 90 E C -0.342 176.364 176.600 0.175 0.000 0.997 90 E CA -0.077 56.410 56.400 0.146 0.000 1.020 90 E CB 0.974 30.756 29.700 0.135 0.000 1.052 90 E HN 0.671 nan 8.360 nan 0.000 0.465 91 T N -1.641 113.007 114.554 0.157 0.000 2.865 91 T HA 0.699 5.049 4.350 -0.000 0.000 0.294 91 T C -0.597 174.241 174.700 0.230 0.000 1.119 91 T CA -0.974 61.207 62.100 0.135 0.000 1.007 91 T CB 1.476 70.363 68.868 0.032 0.000 1.225 91 T HN 0.111 nan 8.240 nan 0.000 0.515 92 F N -1.216 118.738 119.950 0.008 0.000 2.685 92 F HA 0.801 5.328 4.527 -0.000 0.000 0.315 92 F C -1.346 174.478 175.800 0.039 0.000 1.126 92 F CA -1.300 56.718 58.000 0.032 0.000 0.950 92 F CB 1.201 40.254 39.000 0.089 0.000 1.360 92 F HN 0.471 nan 8.300 nan 0.000 0.469 93 N N 1.343 120.166 118.700 0.205 0.000 2.417 93 N HA 0.556 5.295 4.740 -0.000 0.000 0.300 93 N C -1.848 173.787 175.510 0.209 0.000 1.102 93 N CA -0.506 52.608 53.050 0.108 0.000 0.886 93 N CB 2.366 40.992 38.487 0.230 0.000 1.203 93 N HN 0.761 nan 8.380 nan 0.000 0.496 94 L N 2.363 123.613 121.223 0.045 0.000 2.313 94 L HA 0.531 4.870 4.340 -0.000 0.000 0.283 94 L C -1.565 175.322 176.870 0.029 0.000 1.013 94 L CA -0.366 54.492 54.840 0.031 0.000 0.816 94 L CB 0.441 42.485 42.059 -0.026 0.000 1.236 94 L HN 0.421 nan 8.230 nan 0.000 0.419 95 Y N 4.148 124.473 120.300 0.041 0.000 2.605 95 Y HA 0.668 5.217 4.550 -0.002 0.000 0.343 95 Y C -0.794 175.368 175.900 0.436 0.000 1.036 95 Y CA -0.461 57.815 58.100 0.294 0.000 1.065 95 Y CB 2.004 40.743 38.460 0.466 0.000 1.288 95 Y HN 0.620 nan 8.280 nan 0.000 0.481 96 Y N -0.746 119.851 120.300 0.494 0.000 2.670 96 Y HA 0.958 5.507 4.550 -0.000 0.000 0.334 96 Y C -1.801 174.116 175.900 0.029 0.000 1.185 96 Y CA -1.637 56.667 58.100 0.341 0.000 1.053 96 Y CB 1.424 39.957 38.460 0.122 0.000 1.298 96 Y HN 0.731 nan 8.280 nan 0.000 0.459 97 A N 1.601 124.155 122.820 -0.444 0.000 2.517 97 A HA 0.579 4.898 4.320 -0.000 0.000 0.297 97 A C -1.639 175.890 177.584 -0.092 0.000 1.050 97 A CA -0.885 50.724 52.037 -0.712 0.000 0.694 97 A CB 1.683 19.841 19.000 -1.403 0.000 1.277 97 A HN 0.795 nan 8.150 nan 0.000 0.400 98 E N 0.635 120.805 120.200 -0.049 0.000 2.248 98 E HA 0.675 5.025 4.350 -0.000 0.000 0.272 98 E C -0.193 176.504 176.600 0.163 0.000 1.008 98 E CA -0.319 56.178 56.400 0.163 0.000 0.856 98 E CB 1.762 31.540 29.700 0.130 0.000 1.120 98 E HN 0.859 nan 8.360 nan 0.000 0.397 99 S N 0.781 116.621 115.700 0.233 0.000 2.567 99 S HA 0.202 4.671 4.470 -0.000 0.000 0.270 99 S C -0.550 174.146 174.600 0.161 0.000 1.152 99 S CA -0.861 57.416 58.200 0.128 0.000 0.835 99 S CB 1.362 64.573 63.200 0.018 0.000 1.115 99 S HN 0.381 nan 8.310 nan 0.000 0.459 100 D N 0.824 121.248 120.400 0.041 0.000 2.340 100 D HA 0.259 4.899 4.640 -0.000 0.000 0.220 100 D C 0.505 176.823 176.300 0.030 0.000 1.039 100 D CA 0.646 54.701 54.000 0.091 0.000 0.866 100 D CB -0.032 40.786 40.800 0.029 0.000 0.913 100 D HN 0.634 nan 8.370 nan 0.000 0.523 101 L N -2.410 118.645 121.223 -0.280 0.000 2.465 101 L HA 0.542 4.881 4.340 -0.000 0.000 0.257 101 L C -0.832 175.254 176.870 -1.306 0.000 0.988 101 L CA -1.182 53.258 54.840 -0.666 0.000 0.827 101 L CB 2.270 44.053 42.059 -0.460 0.000 1.397 101 L HN -0.435 nan 8.230 nan 0.000 0.410 102 D N 0.784 120.269 120.400 -1.526 0.000 2.358 102 D HA 0.146 4.786 4.640 -0.000 0.000 0.258 102 D C 0.286 176.223 176.300 -0.605 0.000 1.223 102 D CA 0.335 53.549 54.000 -1.309 0.000 0.886 102 D CB 0.676 40.990 40.800 -0.809 0.000 1.120 102 D HN 0.536 nan 8.370 nan 0.000 0.482 103 Y N 3.032 123.166 120.300 -0.276 0.000 2.571 103 Y HA 0.087 4.637 4.550 -0.001 0.000 0.294 103 Y C 2.103 177.928 175.900 -0.125 0.000 1.141 103 Y CA 0.806 58.797 58.100 -0.182 0.000 1.308 103 Y CB -0.230 38.107 38.460 -0.206 0.000 1.002 103 Y HN 0.716 nan 8.280 nan 0.000 0.551 104 G N 0.341 109.173 108.800 0.053 0.000 2.565 104 G HA2 -0.432 3.527 3.960 -0.000 0.000 0.295 104 G HA3 -0.432 3.527 3.960 -0.000 0.000 0.295 104 G C 1.132 176.069 174.900 0.062 0.000 1.165 104 G CA 1.065 46.195 45.100 0.050 0.000 0.977 104 G HN 0.433 nan 8.290 nan 0.000 0.546 105 T N -1.280 113.295 114.554 0.035 0.000 3.086 105 T HA 0.251 4.600 4.350 -0.000 0.000 0.250 105 T C 0.843 175.543 174.700 0.000 0.000 1.074 105 T CA 1.019 63.132 62.100 0.022 0.000 0.988 105 T CB -0.112 68.765 68.868 0.015 0.000 0.988 105 T HN 0.712 nan 8.240 nan 0.000 0.530 106 N N 1.041 119.736 118.700 -0.009 0.000 2.508 106 N HA 0.177 4.917 4.740 -0.000 0.000 0.253 106 N C -1.169 174.232 175.510 -0.182 0.000 1.145 106 N CA -0.542 52.462 53.050 -0.076 0.000 0.973 106 N CB -0.018 38.440 38.487 -0.049 0.000 1.305 106 N HN 0.333 nan 8.380 nan 0.000 0.506 107 F N 3.102 122.841 119.950 -0.351 0.000 2.404 107 F HA 0.324 4.852 4.527 0.001 0.000 0.339 107 F C -0.649 174.832 175.800 -0.531 0.000 1.105 107 F CA -0.419 57.302 58.000 -0.465 0.000 1.087 107 F CB 1.060 39.794 39.000 -0.443 0.000 1.143 107 F HN 0.319 nan 8.300 nan 0.000 0.491 108 Q N 6.305 125.256 119.800 -1.415 0.000 2.275 108 Q HA 0.196 4.536 4.340 -0.000 0.000 0.266 108 Q C 0.384 175.512 176.000 -1.453 0.000 1.002 108 Q CA -0.750 54.293 55.803 -1.266 0.000 0.761 108 Q CB 2.230 30.539 28.738 -0.715 0.000 1.255 108 Q HN 0.801 nan 8.270 nan 0.000 0.446 109 K N 1.068 120.505 120.400 -1.604 0.000 2.077 109 K HA -0.210 4.110 4.320 -0.000 0.000 0.213 109 K C 1.658 177.870 176.600 -0.647 0.000 1.051 109 K CA 1.664 57.131 56.287 -1.366 0.000 0.929 109 K CB 0.103 32.002 32.500 -1.001 0.000 0.715 109 K HN 0.375 nan 8.250 nan 0.000 0.451 110 R N 0.582 120.809 120.500 -0.456 0.000 2.237 110 R HA -0.022 4.318 4.340 -0.000 0.000 0.219 110 R C 1.845 178.048 176.300 -0.161 0.000 1.080 110 R CA 0.643 56.604 56.100 -0.231 0.000 0.995 110 R CB -0.066 30.113 30.300 -0.201 0.000 0.875 110 R HN 0.236 nan 8.270 nan 0.000 0.462 111 L N -0.364 120.740 121.223 -0.199 0.000 2.558 111 L HA 0.091 4.431 4.340 -0.000 0.000 0.225 111 L C 0.005 176.750 176.870 -0.208 0.000 1.128 111 L CA 0.054 54.770 54.840 -0.208 0.000 0.868 111 L CB 0.046 41.903 42.059 -0.336 0.000 1.006 111 L HN -0.048 nan 8.230 nan 0.000 0.454 112 F N -0.311 119.508 119.950 -0.218 0.000 2.399 112 F HA 0.288 4.814 4.527 -0.002 0.000 0.334 112 F C 0.738 176.621 175.800 0.138 0.000 1.097 112 F CA -0.453 57.523 58.000 -0.040 0.000 1.076 112 F CB 1.396 40.427 39.000 0.053 0.000 1.162 112 F HN -0.323 nan 8.300 nan 0.000 0.495 113 T N 3.183 117.832 114.554 0.159 0.000 2.794 113 T HA 0.211 4.561 4.350 -0.000 0.000 0.280 113 T C -0.277 174.481 174.700 0.097 0.000 0.987 113 T CA -0.885 61.269 62.100 0.090 0.000 0.993 113 T CB 1.047 69.831 68.868 -0.140 0.000 0.939 113 T HN 0.396 nan 8.240 nan 0.000 0.449 114 K N 3.133 123.388 120.400 -0.241 0.000 2.368 114 K HA 0.252 4.572 4.320 -0.000 0.000 0.282 114 K C 0.632 177.089 176.600 -0.238 0.000 1.035 114 K CA -0.138 55.690 56.287 -0.766 0.000 0.973 114 K CB 0.380 32.461 32.500 -0.698 0.000 0.957 114 K HN 0.533 nan 8.250 nan 0.000 0.474 115 I N 1.604 122.055 120.570 -0.199 0.000 2.385 115 I HA -0.006 4.164 4.170 -0.000 0.000 0.244 115 I C 0.374 176.413 176.117 -0.130 0.000 1.089 115 I CA 0.584 61.822 61.300 -0.104 0.000 1.410 115 I CB 0.202 38.149 38.000 -0.089 0.000 1.117 115 I HN 0.667 nan 8.210 nan 0.000 0.429 116 D N -1.427 118.879 120.400 -0.158 0.000 2.683 116 D HA 0.153 4.793 4.640 -0.000 0.000 0.246 116 D C -1.042 175.167 176.300 -0.151 0.000 1.238 116 D CA -0.357 53.565 54.000 -0.130 0.000 0.759 116 D CB 1.445 42.185 40.800 -0.100 0.000 1.349 116 D HN -0.201 nan 8.370 nan 0.000 0.426 117 T N 2.050 116.529 114.554 -0.125 0.000 2.888 117 T HA 0.301 4.650 4.350 -0.000 0.000 0.301 117 T C 0.315 174.882 174.700 -0.222 0.000 1.001 117 T CA -0.217 61.795 62.100 -0.146 0.000 1.147 117 T CB 0.125 68.943 68.868 -0.084 0.000 0.931 117 T HN 0.155 nan 8.240 nan 0.000 0.541 118 I N 2.848 123.157 120.570 -0.436 0.000 2.336 118 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 118 I C 0.355 176.208 176.117 -0.440 0.000 0.991 118 I CA -0.977 59.959 61.300 -0.607 0.000 1.227 118 I CB 0.513 37.716 38.000 -1.328 0.000 1.366 118 I HN 0.678 nan 8.210 nan 0.000 0.466 119 A N 9.127 131.888 122.820 -0.097 0.000 2.393 119 A HA 0.872 5.191 4.320 -0.000 0.000 0.306 119 A C -2.693 175.077 177.584 0.310 0.000 1.050 119 A CA -1.319 50.775 52.037 0.095 0.000 0.724 119 A CB 1.749 20.783 19.000 0.056 0.000 1.248 119 A HN 0.490 nan 8.150 nan 0.000 0.424 120 P HA 0.226 nan 4.420 nan 0.000 0.280 120 P C -0.466 176.911 177.300 0.128 0.000 1.244 120 P CA 0.012 63.281 63.100 0.283 0.000 0.784 120 P CB 1.236 33.093 31.700 0.261 0.000 0.913 121 D N 0.952 121.390 120.400 0.062 0.000 2.183 121 D HA -0.056 4.583 4.640 -0.000 0.000 0.203 121 D C 0.205 176.517 176.300 0.021 0.000 0.969 121 D CA 1.514 55.536 54.000 0.037 0.000 0.842 121 D CB 0.408 41.216 40.800 0.015 0.000 0.957 121 D HN 0.472 nan 8.370 nan 0.000 0.484 122 E N 0.398 120.596 120.200 -0.003 0.000 2.255 122 E HA 0.251 4.601 4.350 -0.000 0.000 0.256 122 E C -0.505 176.095 176.600 0.000 0.000 0.887 122 E CA -0.571 55.825 56.400 -0.007 0.000 0.782 122 E CB 2.300 31.981 29.700 -0.031 0.000 1.214 122 E HN 0.025 nan 8.360 nan 0.000 0.417 123 I N 1.464 122.051 120.570 0.028 0.000 2.720 123 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 123 I C 0.496 176.613 176.117 -0.000 0.000 1.090 123 I CA 0.514 61.841 61.300 0.046 0.000 1.384 123 I CB 0.974 39.014 38.000 0.068 0.000 1.420 123 I HN 0.234 nan 8.210 nan 0.000 0.575 124 T N 6.224 120.769 114.554 -0.015 0.000 2.733 124 T HA 0.391 4.741 4.350 -0.000 0.000 0.294 124 T C -0.155 174.499 174.700 -0.077 0.000 0.956 124 T CA -0.554 61.469 62.100 -0.128 0.000 0.987 124 T CB 0.475 69.175 68.868 -0.280 0.000 0.920 124 T HN 0.420 nan 8.240 nan 0.000 0.470 125 V N 2.023 121.889 119.914 -0.080 0.000 3.214 125 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 125 V C 1.744 177.861 176.094 0.037 0.000 1.078 125 V CA -0.385 61.908 62.300 -0.011 0.000 1.077 125 V CB 1.058 32.873 31.823 -0.015 0.000 1.121 125 V HN 0.763 nan 8.190 nan 0.000 0.468 126 S N 1.184 116.933 115.700 0.081 0.000 2.374 126 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 126 S C 1.940 176.632 174.600 0.154 0.000 1.037 126 S CA 2.438 60.720 58.200 0.137 0.000 1.024 126 S CB -0.661 62.556 63.200 0.029 0.000 0.861 126 S HN 1.338 nan 8.310 nan 0.000 0.456 127 S N 0.311 116.043 115.700 0.052 0.000 2.489 127 S HA 0.003 4.472 4.470 -0.000 0.000 0.228 127 S C 1.331 175.932 174.600 0.001 0.000 0.995 127 S CA 0.703 58.919 58.200 0.026 0.000 0.934 127 S CB -0.383 62.807 63.200 -0.016 0.000 0.771 127 S HN 0.424 nan 8.310 nan 0.000 0.522 128 D N 1.590 121.950 120.400 -0.067 0.000 2.149 128 D HA -0.043 4.596 4.640 -0.000 0.000 0.198 128 D C 1.350 177.549 176.300 -0.168 0.000 0.990 128 D CA 0.999 54.904 54.000 -0.158 0.000 0.839 128 D CB -0.456 40.171 40.800 -0.288 0.000 0.948 128 D HN 0.490 nan 8.370 nan 0.000 0.460 129 F N 1.154 121.102 119.950 -0.003 0.000 2.102 129 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 129 F C 2.512 178.310 175.800 -0.004 0.000 1.105 129 F CA 0.971 58.967 58.000 -0.007 0.000 1.239 129 F CB -0.296 38.687 39.000 -0.028 0.000 0.991 129 F HN -0.080 nan 8.300 nan 0.000 0.474 130 E N -0.045 120.261 120.200 0.177 0.000 2.152 130 E HA -0.079 4.270 4.350 -0.000 0.000 0.192 130 E C 2.145 178.778 176.600 0.056 0.000 0.983 130 E CA 0.776 57.231 56.400 0.092 0.000 0.818 130 E CB -0.221 29.515 29.700 0.061 0.000 0.758 130 E HN 0.328 nan 8.360 nan 0.000 0.467 131 A N 0.536 123.379 122.820 0.040 0.000 2.209 131 A HA 0.002 4.321 4.320 -0.000 0.000 0.212 131 A C 0.774 178.398 177.584 0.067 0.000 1.158 131 A CA 0.319 52.373 52.037 0.029 0.000 0.742 131 A CB -0.223 18.763 19.000 -0.023 0.000 0.790 131 A HN 0.151 nan 8.150 nan 0.000 0.472 132 R N -1.014 119.521 120.500 0.058 0.000 3.422 132 R HA -0.186 4.154 4.340 -0.000 0.000 0.267 132 R C 0.067 176.392 176.300 0.042 0.000 1.074 132 R CA 1.037 57.163 56.100 0.043 0.000 0.718 132 R CB -2.639 27.682 30.300 0.035 0.000 1.157 132 R HN 0.738 nan 8.270 nan 0.000 0.440 133 H N -0.680 118.330 119.070 -0.100 0.000 2.528 133 H HA 0.218 4.774 4.556 -0.001 0.000 0.256 133 H C -0.407 174.817 175.328 -0.173 0.000 1.204 133 H CA -0.243 55.739 56.048 -0.110 0.000 0.955 133 H CB 0.352 30.055 29.762 -0.097 0.000 1.817 133 H HN -0.059 nan 8.280 nan 0.000 0.579 134 V N 2.145 121.969 119.914 -0.150 0.000 2.585 134 V HA -0.037 4.083 4.120 -0.000 0.000 0.296 134 V C 0.443 176.435 176.094 -0.171 0.000 1.035 134 V CA 0.322 62.485 62.300 -0.229 0.000 1.084 134 V CB 0.767 32.474 31.823 -0.193 0.000 0.953 134 V HN 0.371 nan 8.190 nan 0.000 0.483 135 K N 4.453 124.758 120.400 -0.159 0.000 2.253 135 K HA 0.460 4.780 4.320 -0.000 0.000 0.277 135 K C -0.694 175.826 176.600 -0.134 0.000 1.053 135 K CA -0.465 55.745 56.287 -0.128 0.000 0.892 135 K CB 1.158 33.603 32.500 -0.093 0.000 1.102 135 K HN 0.470 nan 8.250 nan 0.000 0.469 136 L N 4.087 125.229 121.223 -0.135 0.000 2.265 136 L HA 0.271 4.611 4.340 -0.000 0.000 0.288 136 L C -0.736 176.009 176.870 -0.209 0.000 1.058 136 L CA 0.023 54.774 54.840 -0.149 0.000 0.809 136 L CB 0.501 42.505 42.059 -0.092 0.000 1.179 136 L HN 0.555 nan 8.230 nan 0.000 0.429 137 N N 3.937 122.397 118.700 -0.400 0.000 2.456 137 N HA 0.492 5.232 4.740 -0.000 0.000 0.296 137 N C -1.319 173.978 175.510 -0.355 0.000 1.102 137 N CA -0.443 52.308 53.050 -0.499 0.000 0.924 137 N CB 2.396 40.295 38.487 -0.979 0.000 1.186 137 N HN 0.333 nan 8.380 nan 0.000 0.492 138 V N 1.771 121.621 119.914 -0.107 0.000 2.444 138 V HA 0.342 4.462 4.120 -0.000 0.000 0.294 138 V C -0.365 175.833 176.094 0.174 0.000 1.022 138 V CA -0.617 61.729 62.300 0.076 0.000 0.850 138 V CB 1.770 33.633 31.823 0.068 0.000 0.992 138 V HN 0.517 nan 8.190 nan 0.000 0.426 139 E N 3.088 123.478 120.200 0.316 0.000 2.246 139 E HA 0.483 4.832 4.350 -0.000 0.000 0.266 139 E C -0.961 175.790 176.600 0.251 0.000 0.880 139 E CA -0.464 56.113 56.400 0.294 0.000 0.762 139 E CB 3.089 33.025 29.700 0.394 0.000 1.180 139 E HN 0.775 nan 8.360 nan 0.000 0.416 140 E N 2.392 122.708 120.200 0.192 0.000 2.195 140 E HA 0.456 4.806 4.350 -0.000 0.000 0.271 140 E C -0.660 176.022 176.600 0.137 0.000 0.923 140 E CA -0.726 55.789 56.400 0.191 0.000 0.790 140 E CB 1.065 30.895 29.700 0.216 0.000 1.155 140 E HN 0.174 nan 8.360 nan 0.000 0.402 141 R N 0.974 121.537 120.500 0.106 0.000 2.836 141 R HA 0.522 4.861 4.340 -0.000 0.000 0.269 141 R C -1.072 175.191 176.300 -0.061 0.000 1.010 141 R CA -0.849 55.263 56.100 0.019 0.000 0.930 141 R CB 1.739 32.025 30.300 -0.023 0.000 1.218 141 R HN 0.698 nan 8.270 nan 0.000 0.473 142 S N -0.868 114.722 115.700 -0.183 0.000 2.569 142 S HA 0.815 5.285 4.470 -0.000 0.000 0.280 142 S C -0.671 173.678 174.600 -0.417 0.000 1.111 142 S CA -0.670 57.276 58.200 -0.423 0.000 0.887 142 S CB 2.001 64.792 63.200 -0.682 0.000 1.095 142 S HN 0.236 nan 8.310 nan 0.000 0.476 143 V N 0.084 119.680 119.914 -0.530 0.000 3.007 143 V HA 1.020 5.140 4.120 -0.000 0.000 0.311 143 V C 0.475 176.267 176.094 -0.504 0.000 1.120 143 V CA 0.070 62.044 62.300 -0.542 0.000 0.980 143 V CB 1.341 32.674 31.823 -0.817 0.000 1.033 143 V HN 1.671 nan 8.190 nan 0.000 0.429 144 G N 2.156 110.725 108.800 -0.386 0.000 2.339 144 G HA2 0.526 4.486 3.960 -0.000 0.000 0.302 144 G HA3 0.526 4.486 3.960 -0.000 0.000 0.302 144 G C -3.441 171.355 174.900 -0.173 0.000 1.425 144 G CA -0.625 44.306 45.100 -0.281 0.000 0.899 144 G HN 0.683 nan 8.290 nan 0.000 0.619 145 P HA 0.547 nan 4.420 nan 0.000 0.280 145 P C -0.141 177.086 177.300 -0.121 0.000 1.244 145 P CA -0.416 62.605 63.100 -0.132 0.000 0.784 145 P CB 1.079 32.725 31.700 -0.089 0.000 0.913 146 L N 2.202 123.328 121.223 -0.162 0.000 2.371 146 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 146 L C 1.480 178.307 176.870 -0.072 0.000 1.124 146 L CA -0.028 54.740 54.840 -0.120 0.000 0.816 146 L CB 0.909 42.844 42.059 -0.206 0.000 1.129 146 L HN 0.588 nan 8.230 nan 0.000 0.448 147 T N -2.695 111.845 114.554 -0.024 0.000 2.993 147 T HA 0.213 4.563 4.350 -0.000 0.000 0.260 147 T C 0.800 175.507 174.700 0.011 0.000 0.939 147 T CA -0.556 61.536 62.100 -0.014 0.000 0.886 147 T CB 0.376 69.239 68.868 -0.010 0.000 1.209 147 T HN 0.329 nan 8.240 nan 0.000 0.518 148 R N 1.416 121.940 120.500 0.039 0.000 2.531 148 R HA 0.487 4.827 4.340 -0.000 0.000 0.260 148 R C 1.248 177.593 176.300 0.075 0.000 1.144 148 R CA -0.619 55.521 56.100 0.067 0.000 1.171 148 R CB 0.709 31.068 30.300 0.099 0.000 1.199 148 R HN 0.112 nan 8.270 nan 0.000 0.594 149 K N -0.189 120.274 120.400 0.104 0.000 2.148 149 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 149 K C 0.745 177.311 176.600 -0.057 0.000 1.050 149 K CA 1.493 57.834 56.287 0.090 0.000 0.942 149 K CB 0.105 32.720 32.500 0.192 0.000 0.724 149 K HN 0.684 nan 8.250 nan 0.000 0.446 150 G N -0.786 108.024 108.800 0.017 0.000 2.721 150 G HA2 0.528 4.488 3.960 -0.000 0.000 0.296 150 G HA3 0.528 4.488 3.960 -0.000 0.000 0.296 150 G C -1.506 173.460 174.900 0.111 0.000 1.383 150 G CA -0.782 44.111 45.100 -0.345 0.000 0.788 150 G HN 0.201 nan 8.290 nan 0.000 0.500 151 F N -2.213 117.593 119.950 -0.240 0.000 2.741 151 F HA 0.800 5.327 4.527 -0.000 0.000 0.311 151 F C -2.283 173.427 175.800 -0.151 0.000 1.149 151 F CA -1.945 56.033 58.000 -0.036 0.000 0.930 151 F CB 1.154 40.169 39.000 0.025 0.000 1.312 151 F HN 0.511 nan 8.300 nan 0.000 0.450 152 Y N 1.358 121.893 120.300 0.392 0.000 2.524 152 Y HA 0.763 5.312 4.550 -0.001 0.000 0.344 152 Y C -1.051 175.126 175.900 0.461 0.000 1.012 152 Y CA -1.174 57.117 58.100 0.318 0.000 1.068 152 Y CB 2.042 40.734 38.460 0.388 0.000 1.249 152 Y HN 0.621 nan 8.280 nan 0.000 0.468 153 L N 1.798 123.299 121.223 0.463 0.000 2.342 153 L HA 0.909 5.249 4.340 -0.000 0.000 0.271 153 L C -0.587 176.348 176.870 0.109 0.000 1.008 153 L CA -0.602 54.406 54.840 0.280 0.000 0.818 153 L CB 1.858 43.975 42.059 0.096 0.000 1.296 153 L HN 0.790 nan 8.230 nan 0.000 0.427 154 A N 2.089 124.873 122.820 -0.060 0.000 2.539 154 A HA 0.864 5.184 4.320 -0.000 0.000 0.296 154 A C -1.811 175.458 177.584 -0.525 0.000 1.073 154 A CA -0.397 51.519 52.037 -0.202 0.000 0.700 154 A CB 1.145 20.132 19.000 -0.022 0.000 1.296 154 A HN 0.374 nan 8.150 nan 0.000 0.405 155 F N 0.593 120.493 119.950 -0.084 0.000 2.507 155 F HA 0.509 5.037 4.527 0.000 0.000 0.328 155 F C 0.278 175.928 175.800 -0.249 0.000 1.136 155 F CA -0.283 57.643 58.000 -0.122 0.000 0.930 155 F CB 2.290 41.083 39.000 -0.344 0.000 1.166 155 F HN 0.642 nan 8.300 nan 0.000 0.436 156 Q N 3.079 122.766 119.800 -0.188 0.000 2.340 156 Q HA 0.214 4.554 4.340 -0.000 0.000 0.259 156 Q C -1.280 174.740 176.000 0.034 0.000 0.964 156 Q CA -0.681 54.771 55.803 -0.585 0.000 0.900 156 Q CB 1.242 29.288 28.738 -1.154 0.000 1.228 156 Q HN 0.724 nan 8.270 nan 0.000 0.449 157 D N 3.848 124.310 120.400 0.103 0.000 2.277 157 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 157 D C 0.736 176.972 176.300 -0.107 0.000 1.134 157 D CA -0.321 53.643 54.000 -0.059 0.000 0.863 157 D CB 0.704 41.206 40.800 -0.496 0.000 1.143 157 D HN 0.669 nan 8.370 nan 0.000 0.458 158 I N 0.762 121.305 120.570 -0.045 0.000 3.956 158 I HA 0.508 4.678 4.170 -0.000 0.000 0.333 158 I C 0.984 177.069 176.117 -0.053 0.000 1.302 158 I CA -0.387 60.893 61.300 -0.032 0.000 1.122 158 I CB 0.255 38.264 38.000 0.014 0.000 1.013 158 I HN 0.521 nan 8.210 nan 0.000 0.405 159 G N 1.393 110.135 108.800 -0.097 0.000 2.244 159 G HA2 0.173 4.133 3.960 -0.000 0.000 0.163 159 G HA3 0.173 4.133 3.960 -0.000 0.000 0.163 159 G C -0.054 174.780 174.900 -0.111 0.000 1.064 159 G CA -0.262 44.767 45.100 -0.119 0.000 0.757 159 G HN 0.696 nan 8.290 nan 0.000 0.484 160 A N -0.948 121.811 122.820 -0.102 0.000 2.261 160 A HA 0.807 5.126 4.320 -0.000 0.000 0.323 160 A C 0.474 178.005 177.584 -0.088 0.000 1.107 160 A CA -0.098 51.913 52.037 -0.043 0.000 0.883 160 A CB 1.498 20.529 19.000 0.051 0.000 1.251 160 A HN 1.421 nan 8.150 nan 0.000 0.502 161 c N 1.620 120.233 118.600 0.022 0.000 2.250 161 c HA 0.642 5.212 4.570 -0.000 0.000 0.319 161 c C -0.719 173.424 174.090 0.088 0.000 1.124 161 c CA -0.281 56.082 56.329 0.058 0.000 1.527 161 c CB -1.758 40.910 42.510 0.263 0.000 2.001 161 c HN 0.535 nan 8.230 nan 0.000 0.435 162 V N 4.857 124.760 119.914 -0.017 0.000 2.604 162 V HA 0.793 4.913 4.120 -0.000 0.000 0.305 162 V C 0.252 176.367 176.094 0.035 0.000 1.043 162 V CA -0.490 61.824 62.300 0.023 0.000 0.888 162 V CB 1.631 33.364 31.823 -0.151 0.000 0.995 162 V HN 0.890 nan 8.190 nan 0.000 0.429 163 A N 4.610 127.504 122.820 0.123 0.000 2.267 163 A HA 0.754 5.074 4.320 -0.000 0.000 0.315 163 A C -0.891 176.776 177.584 0.139 0.000 1.297 163 A CA -0.461 51.651 52.037 0.125 0.000 0.865 163 A CB 0.720 19.793 19.000 0.121 0.000 1.165 163 A HN 0.832 nan 8.150 nan 0.000 0.513 164 L N 4.141 125.407 121.223 0.072 0.000 2.295 164 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 164 L C 0.255 177.100 176.870 -0.042 0.000 1.079 164 L CA -0.085 54.727 54.840 -0.047 0.000 0.830 164 L CB 0.444 42.276 42.059 -0.379 0.000 1.200 164 L HN 0.650 nan 8.230 nan 0.000 0.438 165 L N 2.556 123.836 121.223 0.094 0.000 2.513 165 L HA 0.319 4.659 4.340 -0.000 0.000 0.222 165 L C 0.622 177.665 176.870 0.287 0.000 1.096 165 L CA 0.565 55.515 54.840 0.183 0.000 0.857 165 L CB -0.510 41.642 42.059 0.155 0.000 1.026 165 L HN 0.701 nan 8.230 nan 0.000 0.469 166 S N -0.716 115.112 115.700 0.215 0.000 2.535 166 S HA 0.649 5.119 4.470 -0.000 0.000 0.272 166 S C -1.317 173.434 174.600 0.252 0.000 1.149 166 S CA -0.376 58.014 58.200 0.317 0.000 0.888 166 S CB 1.987 65.344 63.200 0.262 0.000 1.110 166 S HN -0.208 nan 8.310 nan 0.000 0.463 167 V N 4.831 124.956 119.914 0.352 0.000 2.532 167 V HA 0.580 4.700 4.120 -0.000 0.000 0.294 167 V C -0.314 176.043 176.094 0.437 0.000 1.036 167 V CA -0.639 61.895 62.300 0.390 0.000 0.876 167 V CB 1.511 33.615 31.823 0.468 0.000 1.012 167 V HN 0.827 nan 8.190 nan 0.000 0.432 168 R N 3.394 124.129 120.500 0.391 0.000 2.480 168 R HA 0.839 5.178 4.340 -0.000 0.000 0.306 168 R C -1.814 174.743 176.300 0.429 0.000 0.958 168 R CA -0.412 55.917 56.100 0.382 0.000 0.861 168 R CB 2.167 32.659 30.300 0.320 0.000 1.171 168 R HN 0.510 nan 8.270 nan 0.000 0.445 169 V N 6.035 126.198 119.914 0.415 0.000 2.487 169 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 169 V C -1.149 175.201 176.094 0.427 0.000 1.028 169 V CA -0.642 61.877 62.300 0.366 0.000 0.860 169 V CB 1.194 33.227 31.823 0.349 0.000 0.991 169 V HN 0.807 nan 8.190 nan 0.000 0.427 170 Y N 4.056 124.519 120.300 0.272 0.000 2.670 170 Y HA 0.864 5.414 4.550 0.000 0.000 0.334 170 Y C -1.187 174.938 175.900 0.374 0.000 1.185 170 Y CA -1.757 56.491 58.100 0.246 0.000 1.053 170 Y CB 1.546 40.082 38.460 0.127 0.000 1.298 170 Y HN 0.657 nan 8.280 nan 0.000 0.459 171 Y N -0.872 119.610 120.300 0.303 0.000 2.634 171 Y HA 0.743 5.293 4.550 -0.000 0.000 0.340 171 Y C -1.446 174.647 175.900 0.322 0.000 1.058 171 Y CA -1.965 56.300 58.100 0.276 0.000 1.081 171 Y CB 1.779 40.321 38.460 0.136 0.000 1.295 171 Y HN 0.544 nan 8.280 nan 0.000 0.487 172 K N 2.458 123.081 120.400 0.372 0.000 2.234 172 K HA 0.329 4.649 4.320 -0.000 0.000 0.277 172 K C -1.128 175.571 176.600 0.164 0.000 1.038 172 K CA -0.830 55.558 56.287 0.169 0.000 0.888 172 K CB 1.585 34.181 32.500 0.159 0.000 1.091 172 K HN 0.608 nan 8.250 nan 0.000 0.467 173 K N 3.424 123.833 120.400 0.014 0.000 2.463 173 K HA 0.254 4.574 4.320 -0.000 0.000 0.255 173 K C -0.781 175.839 176.600 0.033 0.000 0.942 173 K CA -0.395 55.932 56.287 0.066 0.000 0.814 173 K CB 0.910 33.414 32.500 0.006 0.000 1.122 173 K HN 0.864 nan 8.250 nan 0.000 0.425 174 C N 0.000 119.333 119.300 0.054 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.037 59.018 0.032 0.000 1.963 174 C CB 0.000 27.753 27.740 0.021 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568