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 3hei_1_O 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 0.000 176.500 176.600 -0.167 0.000 1.382 1 E CA 0.000 56.303 56.400 -0.161 0.000 0.976 1 E CB 0.000 29.466 29.700 -0.390 0.000 0.812 2 V N 2.542 122.312 119.914 -0.240 0.000 2.370 2 V HA 0.269 4.389 4.120 -0.000 0.000 0.283 2 V C 0.064 176.156 176.094 -0.003 0.000 1.023 2 V CA -0.792 61.372 62.300 -0.226 0.000 0.857 2 V CB 1.623 33.158 31.823 -0.480 0.000 0.985 2 V HN 0.495 nan 8.190 nan 0.000 0.443 3 V N 6.795 126.761 119.914 0.087 0.000 2.432 3 V HA 0.268 4.388 4.120 -0.000 0.000 0.275 3 V C 0.869 177.097 176.094 0.223 0.000 1.043 3 V CA -0.052 62.364 62.300 0.194 0.000 0.925 3 V CB 1.416 33.318 31.823 0.133 0.000 0.985 3 V HN 0.758 nan 8.190 nan 0.000 0.466 4 L N 4.839 126.236 121.223 0.290 0.000 2.463 4 L HA 0.372 4.712 4.340 -0.000 0.000 0.219 4 L C 0.071 177.068 176.870 0.210 0.000 1.088 4 L CA 0.633 55.625 54.840 0.254 0.000 0.849 4 L CB 0.352 42.592 42.059 0.301 0.000 1.012 4 L HN 0.474 nan 8.230 nan 0.000 0.468 5 L N -0.729 120.646 121.223 0.254 0.000 2.545 5 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 5 L C -2.104 174.946 176.870 0.300 0.000 0.942 5 L CA -0.212 54.790 54.840 0.270 0.000 0.855 5 L CB 2.243 44.476 42.059 0.290 0.000 1.374 5 L HN -0.211 nan 8.230 nan 0.000 0.411 6 D N 2.799 123.372 120.400 0.289 0.000 2.337 6 D HA 0.128 4.767 4.640 -0.000 0.000 0.238 6 D C 0.278 176.724 176.300 0.243 0.000 1.331 6 D CA -0.330 53.826 54.000 0.260 0.000 0.967 6 D CB 0.596 41.492 40.800 0.160 0.000 1.382 6 D HN 0.419 nan 8.370 nan 0.000 0.549 7 F N 3.798 123.865 119.950 0.196 0.000 2.069 7 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 7 F C 1.960 177.745 175.800 -0.024 0.000 1.113 7 F CA 2.320 60.343 58.000 0.039 0.000 1.214 7 F CB -0.053 38.955 39.000 0.012 0.000 0.978 7 F HN 0.393 nan 8.300 nan 0.000 0.474 8 A N 0.239 123.011 122.820 -0.081 0.000 2.019 8 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 8 A C 2.289 179.746 177.584 -0.212 0.000 1.164 8 A CA 1.493 53.402 52.037 -0.212 0.000 0.644 8 A CB -1.503 17.524 19.000 0.044 0.000 0.805 8 A HN 0.562 nan 8.150 nan 0.000 0.449 9 A N -0.666 122.079 122.820 -0.125 0.000 2.066 9 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 9 A C 2.075 179.575 177.584 -0.141 0.000 1.157 9 A CA 1.367 53.351 52.037 -0.089 0.000 0.670 9 A CB -0.488 18.500 19.000 -0.021 0.000 0.804 9 A HN 0.995 nan 8.150 nan 0.000 0.453 10 A N -1.144 121.530 122.820 -0.244 0.000 2.275 10 A HA 0.443 4.763 4.320 -0.000 0.000 0.212 10 A C 1.540 178.929 177.584 -0.326 0.000 1.201 10 A CA 0.796 52.690 52.037 -0.238 0.000 0.843 10 A CB -1.031 17.835 19.000 -0.224 0.000 0.873 10 A HN 1.713 nan 8.150 nan 0.000 0.492 11 G N -0.774 107.808 108.800 -0.363 0.000 2.393 11 G HA2 0.126 4.086 3.960 -0.000 0.000 0.299 11 G HA3 0.126 4.086 3.960 -0.000 0.000 0.299 11 G C 1.403 175.828 174.900 -0.792 0.000 0.990 11 G CA 0.842 45.735 45.100 -0.346 0.000 1.118 11 G HN 2.041 nan 8.290 nan 0.000 0.513 12 G N -1.125 106.920 108.800 -1.259 0.000 2.184 12 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 12 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 12 G C 0.792 175.261 174.900 -0.718 0.000 0.975 12 G CA 1.157 45.274 45.100 -1.638 0.000 0.642 12 G HN 0.794 nan 8.290 nan 0.000 0.536 13 E N -0.609 119.298 120.200 -0.489 0.000 2.385 13 E HA 0.231 4.581 4.350 -0.000 0.000 0.194 13 E C 0.988 177.496 176.600 -0.153 0.000 1.013 13 E CA -0.013 56.236 56.400 -0.252 0.000 0.866 13 E CB 0.112 29.707 29.700 -0.175 0.000 0.832 13 E HN 0.620 nan 8.360 nan 0.000 0.500 14 L N 0.437 121.544 121.223 -0.194 0.000 2.292 14 L HA 0.420 4.759 4.340 -0.000 0.000 0.284 14 L C 0.579 177.418 176.870 -0.051 0.000 1.065 14 L CA -0.715 54.083 54.840 -0.070 0.000 0.806 14 L CB 1.314 43.315 42.059 -0.098 0.000 1.175 14 L HN -0.112 nan 8.230 nan 0.000 0.431 15 G N 2.539 111.415 108.800 0.127 0.000 3.565 15 G HA2 0.302 4.262 3.960 -0.000 0.000 0.346 15 G HA3 0.302 4.262 3.960 -0.000 0.000 0.346 15 G C -0.875 174.239 174.900 0.356 0.000 1.363 15 G CA -0.358 44.861 45.100 0.198 0.000 1.134 15 G HN 0.338 nan 8.290 nan 0.000 0.471 16 W N 1.498 122.919 121.300 0.201 0.000 2.181 16 W HA 0.271 4.931 4.660 -0.000 0.000 0.335 16 W C 0.749 177.253 176.519 -0.026 0.000 1.310 16 W CA -1.381 55.986 57.345 0.036 0.000 1.226 16 W CB 0.549 29.917 29.460 -0.155 0.000 1.155 16 W HN 0.245 nan 8.180 nan 0.000 0.565 17 L N 4.208 125.522 121.223 0.151 0.000 2.499 17 L HA 0.134 4.473 4.340 -0.000 0.000 0.273 17 L C 0.784 177.604 176.870 -0.084 0.000 1.195 17 L CA 0.622 55.474 54.840 0.020 0.000 0.882 17 L CB 0.305 42.317 42.059 -0.079 0.000 1.133 17 L HN 0.502 nan 8.230 nan 0.000 0.483 18 T N 0.932 115.485 114.554 -0.003 0.000 2.885 18 T HA 0.494 4.844 4.350 -0.000 0.000 0.285 18 T C -0.879 173.870 174.700 0.081 0.000 1.019 18 T CA -0.744 61.371 62.100 0.025 0.000 1.010 18 T CB 1.592 70.534 68.868 0.123 0.000 1.022 18 T HN 0.750 nan 8.240 nan 0.000 0.466 19 H N 1.508 120.587 119.070 0.014 0.000 2.894 19 H HA 0.559 5.115 4.556 -0.000 0.000 0.367 19 H C -2.975 172.464 175.328 0.186 0.000 1.144 19 H CA -1.768 54.331 56.048 0.084 0.000 1.180 19 H CB 2.212 32.000 29.762 0.043 0.000 1.758 19 H HN 0.457 nan 8.280 nan 0.000 0.541 20 P HA 0.017 nan 4.420 nan 0.000 0.274 20 P C -0.874 176.332 177.300 -0.156 0.000 1.237 20 P CA -0.230 62.489 63.100 -0.636 0.000 0.793 20 P CB 0.438 31.892 31.700 -0.408 0.000 0.977 21 Y N 1.381 121.593 120.300 -0.147 0.000 2.810 21 Y HA 0.216 4.766 4.550 -0.000 0.000 0.332 21 Y C 1.560 177.451 175.900 -0.015 0.000 1.243 21 Y CA 1.691 59.774 58.100 -0.029 0.000 1.537 21 Y CB -0.593 37.865 38.460 -0.003 0.000 1.265 21 Y HN 0.853 nan 8.280 nan 0.000 0.572 22 G N 3.630 111.939 108.800 -0.818 0.000 2.148 22 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 22 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 22 G C -0.096 174.630 174.900 -0.289 0.000 0.981 22 G CA 0.410 45.077 45.100 -0.722 0.000 0.670 22 G HN 0.692 nan 8.290 nan 0.000 0.528 23 K N -1.360 118.938 120.400 -0.170 0.000 2.512 23 K HA 0.667 4.987 4.320 -0.000 0.000 0.263 23 K C 0.840 177.424 176.600 -0.026 0.000 0.966 23 K CA -0.239 55.996 56.287 -0.086 0.000 0.851 23 K CB 1.989 34.444 32.500 -0.076 0.000 1.395 23 K HN 1.363 nan 8.250 nan 0.000 0.440 24 G N 0.873 109.649 108.800 -0.041 0.000 2.509 24 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 24 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 24 G C -1.149 173.744 174.900 -0.011 0.000 1.152 24 G CA -0.219 44.840 45.100 -0.068 0.000 0.951 24 G HN 0.540 nan 8.290 nan 0.000 0.559 25 W N 2.304 123.616 121.300 0.021 0.000 2.193 25 W HA 0.538 5.198 4.660 -0.000 0.000 0.338 25 W C 0.323 176.921 176.519 0.131 0.000 1.310 25 W CA 0.444 57.828 57.345 0.065 0.000 1.243 25 W CB 0.479 29.964 29.460 0.042 0.000 1.165 25 W HN 0.396 nan 8.180 nan 0.000 0.566 26 D N 2.138 122.788 120.400 0.417 0.000 2.780 26 D HA 0.186 4.825 4.640 -0.000 0.000 0.242 26 D C -1.261 175.192 176.300 0.255 0.000 1.135 26 D CA -0.874 53.298 54.000 0.288 0.000 0.859 26 D CB 2.595 43.479 40.800 0.141 0.000 1.530 26 D HN 0.114 nan 8.370 nan 0.000 0.493 27 L N 3.246 124.539 121.223 0.117 0.000 2.369 27 L HA 0.253 4.593 4.340 -0.000 0.000 0.279 27 L C -0.702 176.155 176.870 -0.023 0.000 1.108 27 L CA 0.284 55.006 54.840 -0.198 0.000 0.852 27 L CB 0.071 41.996 42.059 -0.224 0.000 1.169 27 L HN 0.255 nan 8.230 nan 0.000 0.452 28 M N 4.233 123.822 119.600 -0.019 0.000 2.724 28 M HA 0.503 4.983 4.480 -0.000 0.000 0.310 28 M C -0.653 175.608 176.300 -0.065 0.000 1.217 28 M CA -0.460 54.837 55.300 -0.006 0.000 0.894 28 M CB 1.825 34.432 32.600 0.012 0.000 1.719 28 M HN 0.538 nan 8.290 nan 0.000 0.479 29 Q N 0.894 120.609 119.800 -0.141 0.000 2.375 29 Q HA 0.620 4.960 4.340 -0.000 0.000 0.271 29 Q C -1.095 174.784 176.000 -0.201 0.000 1.074 29 Q CA -0.673 54.936 55.803 -0.323 0.000 0.808 29 Q CB 2.924 31.434 28.738 -0.380 0.000 1.327 29 Q HN 0.591 nan 8.270 nan 0.000 0.441 30 N N 1.214 119.787 118.700 -0.211 0.000 2.825 30 N HA 0.498 5.238 4.740 -0.000 0.000 0.253 30 N C -1.367 174.070 175.510 -0.122 0.000 1.426 30 N CA -0.554 52.422 53.050 -0.123 0.000 0.851 30 N CB 1.718 40.164 38.487 -0.068 0.000 1.470 30 N HN 0.383 nan 8.380 nan 0.000 0.517 31 I N 1.493 122.016 120.570 -0.079 0.000 2.359 31 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 31 I C -0.262 175.829 176.117 -0.042 0.000 0.987 31 I CA -0.258 61.004 61.300 -0.063 0.000 1.225 31 I CB 1.398 39.366 38.000 -0.053 0.000 1.366 31 I HN 0.309 nan 8.210 nan 0.000 0.466 32 M N 6.937 126.516 119.600 -0.036 0.000 2.151 32 M HA 0.377 4.857 4.480 -0.000 0.000 0.290 32 M C -0.696 175.594 176.300 -0.017 0.000 0.965 32 M CA -0.225 55.062 55.300 -0.022 0.000 0.930 32 M CB 0.773 33.363 32.600 -0.016 0.000 1.560 32 M HN 0.572 nan 8.290 nan 0.000 0.438 33 N N 3.731 122.423 118.700 -0.014 0.000 2.746 33 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 33 N C -0.858 174.644 175.510 -0.014 0.000 1.055 33 N CA 1.431 54.474 53.050 -0.011 0.000 0.699 33 N CB -0.885 37.597 38.487 -0.007 0.000 0.919 33 N HN 1.002 nan 8.380 nan 0.000 0.548 34 D N -2.060 118.329 120.400 -0.017 0.000 3.018 34 D HA -0.229 4.411 4.640 -0.000 0.000 0.224 34 D C 0.558 176.846 176.300 -0.021 0.000 1.185 34 D CA 1.636 55.625 54.000 -0.018 0.000 0.858 34 D CB -0.995 39.796 40.800 -0.015 0.000 1.112 34 D HN 0.724 nan 8.370 nan 0.000 0.415 35 M N -2.341 117.245 119.600 -0.024 0.000 2.530 35 M HA 0.589 5.069 4.480 -0.000 0.000 0.307 35 M C -3.048 173.226 176.300 -0.043 0.000 1.161 35 M CA -2.087 53.197 55.300 -0.027 0.000 0.903 35 M CB 2.728 35.317 32.600 -0.018 0.000 1.711 35 M HN -0.389 nan 8.290 nan 0.000 0.451 36 P HA 0.454 nan 4.420 nan 0.000 0.282 36 P C -1.168 176.070 177.300 -0.103 0.000 1.262 36 P CA -0.081 62.959 63.100 -0.101 0.000 0.773 36 P CB 0.482 32.130 31.700 -0.087 0.000 0.879 37 I N 0.419 120.888 120.570 -0.169 0.000 2.934 37 I HA 0.612 4.781 4.170 -0.000 0.000 0.306 37 I C -1.002 174.971 176.117 -0.240 0.000 1.110 37 I CA -1.414 59.826 61.300 -0.100 0.000 1.019 37 I CB 1.862 39.848 38.000 -0.023 0.000 1.227 37 I HN 0.095 nan 8.210 nan 0.000 0.434 38 Y N 3.297 123.550 120.300 -0.079 0.000 2.567 38 Y HA 0.831 5.381 4.550 -0.000 0.000 0.333 38 Y C 0.184 176.152 175.900 0.112 0.000 1.106 38 Y CA -0.774 57.295 58.100 -0.052 0.000 1.157 38 Y CB 2.052 40.403 38.460 -0.182 0.000 1.277 38 Y HN 0.701 nan 8.280 nan 0.000 0.490 39 M N 0.058 119.797 119.600 0.232 0.000 2.603 39 M HA 0.491 4.971 4.480 -0.000 0.000 0.275 39 M C -2.443 173.827 176.300 -0.050 0.000 1.226 39 M CA -0.930 54.472 55.300 0.169 0.000 0.870 39 M CB 2.221 34.893 32.600 0.119 0.000 1.716 39 M HN 0.567 nan 8.290 nan 0.000 0.482 40 Y N 1.415 121.680 120.300 -0.058 0.000 2.326 40 Y HA 0.633 5.183 4.550 -0.000 0.000 0.337 40 Y C 0.427 176.465 175.900 0.230 0.000 1.023 40 Y CA 0.302 58.420 58.100 0.030 0.000 1.143 40 Y CB 1.657 39.993 38.460 -0.206 0.000 1.183 40 Y HN 0.832 nan 8.280 nan 0.000 0.485 41 S N 2.645 118.595 115.700 0.417 0.000 2.627 41 S HA 0.861 5.331 4.470 -0.000 0.000 0.283 41 S C -1.594 173.058 174.600 0.085 0.000 1.127 41 S CA -0.803 57.555 58.200 0.263 0.000 0.863 41 S CB 1.996 65.275 63.200 0.130 0.000 1.121 41 S HN 0.565 nan 8.310 nan 0.000 0.479 42 V N 0.268 120.062 119.914 -0.200 0.000 2.924 42 V HA 0.689 4.809 4.120 -0.000 0.000 0.300 42 V C -1.259 174.674 176.094 -0.267 0.000 1.227 42 V CA -0.376 61.704 62.300 -0.367 0.000 0.954 42 V CB 1.713 32.992 31.823 -0.907 0.000 1.055 42 V HN 1.405 nan 8.190 nan 0.000 0.429 43 c N 5.505 123.994 118.600 -0.185 0.000 3.327 43 c HA 0.416 4.986 4.570 -0.000 0.000 0.281 43 c C 0.382 174.368 174.090 -0.172 0.000 2.479 43 c CA -0.498 55.755 56.329 -0.127 0.000 1.427 43 c CB -1.444 41.058 42.510 -0.014 0.000 2.734 43 c HN 0.909 nan 8.230 nan 0.000 0.491 44 N N 1.034 119.618 118.700 -0.193 0.000 3.124 44 N HA 0.114 4.854 4.740 -0.000 0.000 0.284 44 N C 1.281 176.672 175.510 -0.198 0.000 1.209 44 N CA -0.087 52.857 53.050 -0.177 0.000 1.149 44 N CB 0.765 39.161 38.487 -0.152 0.000 1.434 44 N HN 0.623 nan 8.380 nan 0.000 0.529 45 V N -1.751 117.993 119.914 -0.284 0.000 3.650 45 V HA 0.097 4.217 4.120 -0.000 0.000 0.271 45 V C 1.519 177.447 176.094 -0.275 0.000 1.281 45 V CA 0.403 62.504 62.300 -0.332 0.000 1.120 45 V CB -0.174 31.276 31.823 -0.622 0.000 0.856 45 V HN 0.350 nan 8.190 nan 0.000 0.443 46 M N 1.519 120.981 119.600 -0.230 0.000 2.087 46 M HA 0.247 4.727 4.480 -0.000 0.000 0.233 46 M C 1.297 177.534 176.300 -0.105 0.000 1.211 46 M CA 1.242 56.450 55.300 -0.153 0.000 1.106 46 M CB -1.411 31.112 32.600 -0.127 0.000 1.125 46 M HN 0.570 nan 8.290 nan 0.000 0.438 47 S N 1.569 117.217 115.700 -0.086 0.000 4.684 47 S HA -0.001 4.469 4.470 -0.000 0.000 0.564 47 S C 0.635 175.198 174.600 -0.062 0.000 0.942 47 S CA 0.106 58.266 58.200 -0.068 0.000 1.089 47 S CB -1.717 61.440 63.200 -0.072 0.000 1.736 47 S HN 0.650 nan 8.310 nan 0.000 0.387 48 G N 1.494 110.269 108.800 -0.042 0.000 2.486 48 G HA2 0.385 4.344 3.960 -0.000 0.000 0.272 48 G HA3 0.385 4.344 3.960 -0.000 0.000 0.272 48 G C -0.232 174.655 174.900 -0.022 0.000 1.426 48 G CA -0.503 44.579 45.100 -0.030 0.000 1.058 48 G HN 0.825 nan 8.290 nan 0.000 0.531 49 D N -0.132 120.264 120.400 -0.007 0.000 2.859 49 D HA -0.101 4.539 4.640 -0.000 0.000 0.215 49 D C 0.208 176.515 176.300 0.011 0.000 1.253 49 D CA 0.936 54.941 54.000 0.009 0.000 0.673 49 D CB -0.399 40.410 40.800 0.015 0.000 0.941 49 D HN 0.173 nan 8.370 nan 0.000 0.394 50 Q N 0.798 120.598 119.800 -0.001 0.000 2.261 50 Q HA 0.407 4.746 4.340 -0.000 0.000 0.252 50 Q C 0.063 176.087 176.000 0.039 0.000 0.915 50 Q CA 0.004 55.804 55.803 -0.005 0.000 0.915 50 Q CB 1.615 30.319 28.738 -0.057 0.000 1.204 50 Q HN 0.203 nan 8.270 nan 0.000 0.421 51 D N 2.483 122.936 120.400 0.089 0.000 2.714 51 D HA 0.145 4.785 4.640 -0.000 0.000 0.264 51 D C -1.165 175.323 176.300 0.314 0.000 1.231 51 D CA -0.319 53.796 54.000 0.192 0.000 0.802 51 D CB 0.175 41.129 40.800 0.258 0.000 1.319 51 D HN 0.267 nan 8.370 nan 0.000 0.528 52 N N 1.675 120.484 118.700 0.183 0.000 2.419 52 N HA 0.310 5.050 4.740 -0.000 0.000 0.277 52 N C -0.750 175.027 175.510 0.444 0.000 1.006 52 N CA -0.176 53.040 53.050 0.276 0.000 0.923 52 N CB 0.949 39.435 38.487 -0.002 0.000 1.140 52 N HN 0.216 nan 8.380 nan 0.000 0.488 53 W N 1.738 123.221 121.300 0.305 0.000 2.666 53 W HA 0.527 5.187 4.660 -0.000 0.000 0.334 53 W C -0.301 176.158 176.519 -0.100 0.000 1.051 53 W CA -0.743 56.675 57.345 0.121 0.000 1.224 53 W CB 1.074 30.498 29.460 -0.060 0.000 1.405 53 W HN 0.230 nan 8.180 nan 0.000 0.513 54 L N 4.208 125.333 121.223 -0.163 0.000 2.376 54 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 54 L C -0.652 175.995 176.870 -0.372 0.000 0.987 54 L CA -0.939 53.631 54.840 -0.450 0.000 0.828 54 L CB 1.172 42.579 42.059 -1.087 0.000 1.249 54 L HN 0.470 nan 8.230 nan 0.000 0.409 55 R N 2.589 122.824 120.500 -0.441 0.000 2.562 55 R HA 0.613 4.953 4.340 -0.000 0.000 0.298 55 R C -0.288 175.672 176.300 -0.567 0.000 0.961 55 R CA -0.101 55.721 56.100 -0.464 0.000 0.881 55 R CB 1.514 31.494 30.300 -0.534 0.000 1.159 55 R HN 0.864 nan 8.270 nan 0.000 0.450 56 T N 0.626 114.743 114.554 -0.728 0.000 2.732 56 T HA 0.106 4.456 4.350 -0.000 0.000 0.287 56 T C 0.624 175.130 174.700 -0.324 0.000 0.993 56 T CA -0.765 60.564 62.100 -1.285 0.000 0.966 56 T CB 0.400 68.708 68.868 -0.932 0.000 1.047 56 T HN 0.729 nan 8.240 nan 0.000 0.527 57 N N -0.603 118.032 118.700 -0.110 0.000 2.326 57 N HA -0.037 4.703 4.740 -0.000 0.000 0.239 57 N C -0.549 175.070 175.510 0.182 0.000 1.301 57 N CA -0.578 52.609 53.050 0.229 0.000 0.909 57 N CB 0.182 38.854 38.487 0.308 0.000 1.156 57 N HN 0.777 nan 8.380 nan 0.000 0.462 58 W N 0.881 122.129 121.300 -0.087 0.000 2.223 58 W HA 0.224 4.884 4.660 -0.000 0.000 0.334 58 W C -0.762 175.532 176.519 -0.375 0.000 1.334 58 W CA -0.336 56.698 57.345 -0.518 0.000 1.246 58 W CB 0.243 29.444 29.460 -0.433 0.000 1.184 58 W HN 0.190 nan 8.180 nan 0.000 0.563 59 V N 8.610 127.912 119.914 -1.021 0.000 2.357 59 V HA 0.049 4.168 4.120 -0.000 0.000 0.284 59 V C -0.534 174.902 176.094 -1.097 0.000 1.018 59 V CA -1.261 60.476 62.300 -0.939 0.000 0.841 59 V CB 0.471 31.532 31.823 -1.271 0.000 0.991 59 V HN 0.299 nan 8.190 nan 0.000 0.437 60 Y N 4.847 124.677 120.300 -0.785 0.000 2.650 60 Y HA 0.091 4.640 4.550 -0.000 0.000 0.331 60 Y C 1.516 177.191 175.900 -0.375 0.000 1.165 60 Y CA 0.272 57.980 58.100 -0.654 0.000 1.473 60 Y CB 0.441 38.708 38.460 -0.323 0.000 1.224 60 Y HN 0.692 nan 8.280 nan 0.000 0.533 61 R N 4.393 124.453 120.500 -0.733 0.000 2.115 61 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 61 R C 1.530 177.463 176.300 -0.612 0.000 1.100 61 R CA 1.037 56.868 56.100 -0.448 0.000 0.980 61 R CB -0.598 29.525 30.300 -0.294 0.000 0.875 61 R HN 1.141 nan 8.270 nan 0.000 0.445 62 G N 1.136 109.257 108.800 -1.132 0.000 2.634 62 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.309 62 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.309 62 G C 0.411 175.082 174.900 -0.382 0.000 1.265 62 G CA 0.769 45.464 45.100 -0.675 0.000 0.998 62 G HN 0.651 nan 8.290 nan 0.000 0.551 63 E N 1.037 121.083 120.200 -0.257 0.000 2.489 63 E HA 0.510 4.860 4.350 -0.000 0.000 0.193 63 E C 1.289 177.650 176.600 -0.398 0.000 1.057 63 E CA 0.542 56.813 56.400 -0.215 0.000 0.866 63 E CB -0.004 29.666 29.700 -0.051 0.000 0.916 63 E HN 1.148 nan 8.360 nan 0.000 0.500 64 A N 1.632 124.015 122.820 -0.730 0.000 2.511 64 A HA -0.005 4.315 4.320 -0.000 0.000 0.242 64 A C 0.770 178.090 177.584 -0.441 0.000 1.069 64 A CA 0.270 51.749 52.037 -0.930 0.000 0.763 64 A CB 0.496 18.882 19.000 -1.023 0.000 1.001 64 A HN 0.469 nan 8.150 nan 0.000 0.498 65 E N 1.365 121.381 120.200 -0.307 0.000 2.406 65 E HA 0.114 4.464 4.350 -0.000 0.000 0.204 65 E C 0.691 177.171 176.600 -0.199 0.000 0.820 65 E CA -0.172 56.106 56.400 -0.203 0.000 1.136 65 E CB 0.324 29.949 29.700 -0.125 0.000 1.129 65 E HN 0.682 nan 8.360 nan 0.000 0.530 66 R N 1.971 122.381 120.500 -0.151 0.000 2.393 66 R HA 0.380 4.720 4.340 -0.000 0.000 0.315 66 R C -0.578 175.611 176.300 -0.185 0.000 0.952 66 R CA -0.497 55.484 56.100 -0.199 0.000 0.842 66 R CB 0.898 31.117 30.300 -0.134 0.000 1.163 66 R HN 0.178 nan 8.270 nan 0.000 0.450 67 I N 0.692 121.038 120.570 -0.374 0.000 2.437 67 I HA 0.498 4.668 4.170 -0.000 0.000 0.298 67 I C -1.148 174.649 176.117 -0.533 0.000 0.984 67 I CA -0.810 60.297 61.300 -0.322 0.000 1.214 67 I CB 1.204 38.950 38.000 -0.424 0.000 1.365 67 I HN 0.343 nan 8.210 nan 0.000 0.469 68 F N 5.521 125.192 119.950 -0.466 0.000 2.420 68 F HA 0.599 5.126 4.527 -0.000 0.000 0.342 68 F C -0.013 175.574 175.800 -0.356 0.000 1.113 68 F CA -0.567 57.110 58.000 -0.538 0.000 1.059 68 F CB 1.651 40.071 39.000 -0.966 0.000 1.128 68 F HN 0.307 nan 8.300 nan 0.000 0.475 69 I N 2.708 123.268 120.570 -0.016 0.000 2.382 69 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 69 I C -0.448 175.800 176.117 0.218 0.000 1.007 69 I CA -0.387 60.986 61.300 0.122 0.000 1.142 69 I CB 1.387 39.431 38.000 0.074 0.000 1.289 69 I HN 0.563 nan 8.210 nan 0.000 0.453 70 E N 7.803 128.186 120.200 0.306 0.000 2.133 70 E HA 0.555 4.904 4.350 -0.000 0.000 0.274 70 E C -1.479 175.311 176.600 0.317 0.000 0.930 70 E CA -0.603 55.986 56.400 0.315 0.000 0.770 70 E CB 1.217 31.124 29.700 0.345 0.000 1.104 70 E HN 0.547 nan 8.360 nan 0.000 0.403 71 L N 4.239 125.660 121.223 0.329 0.000 2.329 71 L HA 0.539 4.879 4.340 -0.000 0.000 0.279 71 L C -0.278 176.862 176.870 0.450 0.000 1.014 71 L CA -0.886 54.183 54.840 0.382 0.000 0.814 71 L CB 1.725 44.026 42.059 0.403 0.000 1.257 71 L HN 0.375 nan 8.230 nan 0.000 0.424 72 K N 4.197 124.837 120.400 0.401 0.000 2.426 72 K HA 0.720 5.040 4.320 -0.000 0.000 0.254 72 K C -1.297 175.519 176.600 0.361 0.000 0.936 72 K CA -0.533 55.932 56.287 0.296 0.000 0.801 72 K CB 2.283 34.883 32.500 0.168 0.000 1.139 72 K HN 0.468 nan 8.250 nan 0.000 0.424 73 F N -1.720 118.299 119.950 0.114 0.000 2.678 73 F HA 0.458 4.985 4.527 -0.000 0.000 0.308 73 F C -0.679 175.175 175.800 0.089 0.000 1.118 73 F CA -1.068 56.995 58.000 0.105 0.000 0.959 73 F CB 1.271 40.376 39.000 0.176 0.000 1.305 73 F HN 0.389 nan 8.300 nan 0.000 0.443 74 T N 0.022 114.657 114.554 0.135 0.000 2.925 74 T HA 0.841 5.191 4.350 -0.000 0.000 0.285 74 T C -1.233 173.605 174.700 0.231 0.000 1.021 74 T CA -0.775 61.358 62.100 0.055 0.000 1.042 74 T CB 1.745 70.610 68.868 -0.006 0.000 1.037 74 T HN 0.784 nan 8.240 nan 0.000 0.481 75 V N 1.995 122.015 119.914 0.177 0.000 2.709 75 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 75 V C -0.072 176.100 176.094 0.131 0.000 1.062 75 V CA -1.101 61.332 62.300 0.221 0.000 0.901 75 V CB 1.988 33.999 31.823 0.313 0.000 1.003 75 V HN 1.032 nan 8.190 nan 0.000 0.425 76 R N 2.365 122.960 120.500 0.158 0.000 2.368 76 R HA 0.347 4.687 4.340 -0.000 0.000 0.302 76 R C -0.401 175.988 176.300 0.149 0.000 1.002 76 R CA -0.615 55.568 56.100 0.137 0.000 0.929 76 R CB 1.115 31.532 30.300 0.194 0.000 1.073 76 R HN 0.796 nan 8.270 nan 0.000 0.464 77 D N 2.994 123.432 120.400 0.063 0.000 2.450 77 D HA -0.051 4.588 4.640 -0.000 0.000 0.247 77 D C 0.538 176.903 176.300 0.109 0.000 1.162 77 D CA -0.072 53.966 54.000 0.064 0.000 0.879 77 D CB 0.840 41.647 40.800 0.011 0.000 1.163 77 D HN 0.538 nan 8.370 nan 0.000 0.472 78 c N 3.337 122.059 118.600 0.204 0.000 2.422 78 c HA -0.084 4.486 4.570 -0.000 0.000 0.286 78 c C 1.952 176.207 174.090 0.275 0.000 1.412 78 c CA 0.369 56.894 56.329 0.326 0.000 1.786 78 c CB -1.388 41.238 42.510 0.194 0.000 1.835 78 c HN 0.682 nan 8.230 nan 0.000 0.533 79 N N 0.671 119.444 118.700 0.122 0.000 2.467 79 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 79 N C 1.526 177.037 175.510 0.002 0.000 1.106 79 N CA 0.881 53.973 53.050 0.069 0.000 0.892 79 N CB -0.010 38.501 38.487 0.041 0.000 0.969 79 N HN 0.583 nan 8.380 nan 0.000 0.454 80 S N -0.332 115.293 115.700 -0.124 0.000 2.605 80 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 80 S C -0.071 174.246 174.600 -0.472 0.000 0.958 80 S CA -0.480 57.544 58.200 -0.292 0.000 0.919 80 S CB -0.432 62.572 63.200 -0.327 0.000 0.780 80 S HN 0.050 nan 8.310 nan 0.000 0.507 81 F N 2.673 122.613 119.950 -0.016 0.000 2.385 81 F HA 0.429 4.956 4.527 -0.000 0.000 0.360 81 F C -1.170 174.608 175.800 -0.036 0.000 1.122 81 F CA -2.299 55.679 58.000 -0.037 0.000 1.090 81 F CB 1.244 40.229 39.000 -0.025 0.000 1.150 81 F HN -0.018 nan 8.300 nan 0.000 0.472 82 P HA -0.209 nan 4.420 nan 0.000 0.216 82 P C 1.690 179.027 177.300 0.061 0.000 1.154 82 P CA 1.659 64.785 63.100 0.044 0.000 0.865 82 P CB -0.017 31.692 31.700 0.015 0.000 0.789 83 G N -0.940 107.911 108.800 0.086 0.000 2.604 83 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 83 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 83 G C 1.343 176.275 174.900 0.054 0.000 1.265 83 G CA 2.088 47.219 45.100 0.052 0.000 0.804 83 G HN 0.535 nan 8.290 nan 0.000 0.579 84 G N -1.712 107.137 108.800 0.083 0.000 4.025 84 G HA2 0.380 4.339 3.960 -0.000 0.000 0.195 84 G HA3 0.380 4.339 3.960 -0.000 0.000 0.195 84 G C 0.708 175.639 174.900 0.053 0.000 1.546 84 G CA 1.120 46.261 45.100 0.069 0.000 1.007 84 G HN 2.046 nan 8.290 nan 0.000 0.388 85 A N -0.291 122.528 122.820 -0.001 0.000 2.381 85 A HA 0.228 4.548 4.320 -0.000 0.000 0.283 85 A C 1.869 179.432 177.584 -0.035 0.000 1.419 85 A CA 1.820 53.821 52.037 -0.059 0.000 0.727 85 A CB -2.043 16.858 19.000 -0.164 0.000 1.152 85 A HN 2.369 nan 8.150 nan 0.000 0.366 86 S N 0.136 115.823 115.700 -0.021 0.000 2.387 86 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 86 S C 1.490 176.084 174.600 -0.011 0.000 1.035 86 S CA 1.704 59.900 58.200 -0.007 0.000 1.014 86 S CB -0.622 62.576 63.200 -0.004 0.000 0.836 86 S HN 2.315 nan 8.310 nan 0.000 0.466 87 S N -0.178 115.504 115.700 -0.029 0.000 2.602 87 S HA 0.367 4.837 4.470 -0.000 0.000 0.246 87 S C 0.255 174.833 174.600 -0.037 0.000 1.009 87 S CA -0.525 57.659 58.200 -0.026 0.000 1.052 87 S CB -0.963 62.220 63.200 -0.027 0.000 0.778 87 S HN 0.595 nan 8.310 nan 0.000 0.455 88 c N 2.985 121.564 118.600 -0.034 0.000 2.452 88 c HA 0.620 5.190 4.570 -0.000 0.000 0.379 88 c C 0.034 174.133 174.090 0.015 0.000 1.275 88 c CA -0.412 55.897 56.329 -0.034 0.000 2.056 88 c CB -0.074 42.416 42.510 -0.033 0.000 2.506 88 c HN 0.562 nan 8.230 nan 0.000 0.560 89 K N 3.859 124.273 120.400 0.023 0.000 2.352 89 K HA 0.397 4.717 4.320 -0.000 0.000 0.240 89 K C -0.288 176.362 176.600 0.084 0.000 1.017 89 K CA -0.490 55.826 56.287 0.049 0.000 0.851 89 K CB 1.366 33.890 32.500 0.040 0.000 1.261 89 K HN 0.689 nan 8.250 nan 0.000 0.451 90 E N 0.579 120.836 120.200 0.095 0.000 2.734 90 E HA 0.069 4.419 4.350 -0.000 0.000 0.211 90 E C -0.558 176.129 176.600 0.145 0.000 0.991 90 E CA -0.098 56.379 56.400 0.129 0.000 1.065 90 E CB 1.118 30.889 29.700 0.118 0.000 1.047 90 E HN 0.672 nan 8.360 nan 0.000 0.470 91 T N -1.897 112.732 114.554 0.126 0.000 2.887 91 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 91 T C -0.575 174.238 174.700 0.188 0.000 1.087 91 T CA -0.960 61.202 62.100 0.103 0.000 1.009 91 T CB 1.433 70.305 68.868 0.007 0.000 1.203 91 T HN 0.098 nan 8.240 nan 0.000 0.518 92 F N -0.873 119.074 119.950 -0.005 0.000 2.650 92 F HA 0.819 5.346 4.527 -0.000 0.000 0.320 92 F C -1.162 174.643 175.800 0.008 0.000 1.091 92 F CA -1.286 56.723 58.000 0.016 0.000 0.962 92 F CB 1.333 40.383 39.000 0.084 0.000 1.363 92 F HN 0.492 nan 8.300 nan 0.000 0.482 93 N N 1.413 120.209 118.700 0.161 0.000 2.314 93 N HA 0.526 5.266 4.740 -0.000 0.000 0.304 93 N C -1.899 173.673 175.510 0.103 0.000 1.073 93 N CA -0.511 52.546 53.050 0.011 0.000 0.822 93 N CB 2.556 41.095 38.487 0.086 0.000 1.280 93 N HN 0.787 nan 8.380 nan 0.000 0.489 94 L N 2.170 123.355 121.223 -0.062 0.000 2.296 94 L HA 0.520 4.859 4.340 -0.000 0.000 0.286 94 L C -1.506 175.303 176.870 -0.101 0.000 1.023 94 L CA -0.333 54.496 54.840 -0.018 0.000 0.812 94 L CB 0.408 42.453 42.059 -0.022 0.000 1.223 94 L HN 0.410 nan 8.230 nan 0.000 0.421 95 Y N 4.315 124.604 120.300 -0.018 0.000 2.630 95 Y HA 0.681 5.231 4.550 -0.000 0.000 0.337 95 Y C -0.631 175.487 175.900 0.364 0.000 1.051 95 Y CA -0.213 58.013 58.100 0.209 0.000 1.121 95 Y CB 1.935 40.590 38.460 0.325 0.000 1.299 95 Y HN 0.644 nan 8.280 nan 0.000 0.498 96 Y N -0.910 119.647 120.300 0.428 0.000 2.670 96 Y HA 0.934 5.484 4.550 -0.000 0.000 0.334 96 Y C -1.848 174.160 175.900 0.180 0.000 1.185 96 Y CA -1.708 56.602 58.100 0.350 0.000 1.053 96 Y CB 1.390 39.925 38.460 0.125 0.000 1.298 96 Y HN 0.699 nan 8.280 nan 0.000 0.459 97 A N 1.523 124.246 122.820 -0.160 0.000 2.513 97 A HA 0.519 4.839 4.320 -0.000 0.000 0.296 97 A C -1.695 175.894 177.584 0.008 0.000 1.052 97 A CA -0.930 50.810 52.037 -0.494 0.000 0.714 97 A CB 1.321 19.612 19.000 -1.181 0.000 1.279 97 A HN 0.755 nan 8.150 nan 0.000 0.397 98 E N 1.145 121.343 120.200 -0.003 0.000 2.313 98 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 98 E C -0.017 176.686 176.600 0.172 0.000 1.038 98 E CA -0.338 56.157 56.400 0.159 0.000 0.863 98 E CB 1.551 31.320 29.700 0.115 0.000 1.060 98 E HN 0.773 nan 8.360 nan 0.000 0.402 99 S N 0.743 116.607 115.700 0.272 0.000 2.607 99 S HA 0.260 4.730 4.470 -0.000 0.000 0.273 99 S C -0.260 174.475 174.600 0.225 0.000 1.148 99 S CA -0.894 57.435 58.200 0.216 0.000 0.833 99 S CB 1.539 64.846 63.200 0.178 0.000 1.130 99 S HN 0.405 nan 8.310 nan 0.000 0.470 100 D N 0.332 120.783 120.400 0.085 0.000 2.348 100 D HA 0.251 4.891 4.640 -0.000 0.000 0.211 100 D C 0.573 176.826 176.300 -0.080 0.000 0.998 100 D CA 0.678 54.739 54.000 0.102 0.000 0.873 100 D CB -0.052 40.780 40.800 0.053 0.000 0.925 100 D HN 0.593 nan 8.370 nan 0.000 0.524 101 L N -1.508 119.439 121.223 -0.461 0.000 2.283 101 L HA 0.568 4.908 4.340 -0.000 0.000 0.259 101 L C -0.311 175.641 176.870 -1.531 0.000 1.027 101 L CA -1.296 52.992 54.840 -0.920 0.000 0.828 101 L CB 1.354 43.049 42.059 -0.608 0.000 1.380 101 L HN -0.418 nan 8.230 nan 0.000 0.425 102 D N -0.655 118.813 120.400 -1.554 0.000 2.277 102 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 102 D C -0.145 175.808 176.300 -0.579 0.000 1.134 102 D CA 0.014 53.304 54.000 -1.183 0.000 0.863 102 D CB 0.975 41.308 40.800 -0.779 0.000 1.143 102 D HN 0.481 nan 8.370 nan 0.000 0.458 103 Y N 2.753 123.023 120.300 -0.050 0.000 2.511 103 Y HA 0.234 4.784 4.550 -0.000 0.000 0.279 103 Y C 1.976 177.885 175.900 0.016 0.000 1.157 103 Y CA 0.403 58.492 58.100 -0.019 0.000 1.300 103 Y CB -0.075 38.384 38.460 -0.002 0.000 1.052 103 Y HN 0.694 nan 8.280 nan 0.000 0.529 104 G N 0.653 109.556 108.800 0.171 0.000 2.536 104 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.280 104 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.280 104 G C 1.277 176.264 174.900 0.146 0.000 1.152 104 G CA 0.963 46.145 45.100 0.137 0.000 0.970 104 G HN 0.390 nan 8.290 nan 0.000 0.549 105 T N -0.910 113.711 114.554 0.112 0.000 3.085 105 T HA 0.102 4.452 4.350 -0.000 0.000 0.263 105 T C 1.102 175.867 174.700 0.109 0.000 1.127 105 T CA 1.330 63.494 62.100 0.106 0.000 1.103 105 T CB -0.175 68.743 68.868 0.083 0.000 0.921 105 T HN 0.770 nan 8.240 nan 0.000 0.510 106 N N 0.942 119.702 118.700 0.101 0.000 2.549 106 N HA 0.089 4.828 4.740 -0.000 0.000 0.267 106 N C -1.208 174.333 175.510 0.051 0.000 1.182 106 N CA -0.509 52.575 53.050 0.057 0.000 1.019 106 N CB -0.165 38.342 38.487 0.033 0.000 1.380 106 N HN 0.269 nan 8.380 nan 0.000 0.505 107 F N 3.172 123.043 119.950 -0.132 0.000 2.411 107 F HA 0.318 4.845 4.527 -0.000 0.000 0.350 107 F C -0.601 175.006 175.800 -0.321 0.000 1.114 107 F CA -0.462 57.399 58.000 -0.232 0.000 1.135 107 F CB 1.038 39.882 39.000 -0.260 0.000 1.120 107 F HN 0.316 nan 8.300 nan 0.000 0.495 108 Q N 6.643 125.877 119.800 -0.944 0.000 2.303 108 Q HA 0.186 4.526 4.340 -0.000 0.000 0.267 108 Q C 0.583 175.898 176.000 -1.142 0.000 1.011 108 Q CA -0.510 54.717 55.803 -0.961 0.000 0.740 108 Q CB 2.008 30.402 28.738 -0.573 0.000 1.250 108 Q HN 0.822 nan 8.270 nan 0.000 0.458 109 K N 1.037 120.542 120.400 -1.493 0.000 2.074 109 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 109 K C 1.655 177.928 176.600 -0.544 0.000 1.048 109 K CA 1.300 56.809 56.287 -1.297 0.000 0.926 109 K CB 0.223 31.982 32.500 -1.235 0.000 0.713 109 K HN 0.325 nan 8.250 nan 0.000 0.444 110 R N 0.768 121.011 120.500 -0.430 0.000 2.241 110 R HA -0.023 4.316 4.340 -0.000 0.000 0.224 110 R C 1.835 178.031 176.300 -0.172 0.000 1.101 110 R CA 0.611 56.569 56.100 -0.236 0.000 0.995 110 R CB 0.013 30.177 30.300 -0.226 0.000 0.870 110 R HN 0.187 nan 8.270 nan 0.000 0.463 111 L N -0.209 120.885 121.223 -0.215 0.000 2.418 111 L HA 0.049 4.389 4.340 -0.000 0.000 0.218 111 L C 0.066 176.752 176.870 -0.307 0.000 1.125 111 L CA 0.099 54.789 54.840 -0.251 0.000 0.835 111 L CB -0.047 41.810 42.059 -0.335 0.000 0.953 111 L HN -0.002 nan 8.230 nan 0.000 0.454 112 F N -0.101 119.752 119.950 -0.161 0.000 2.375 112 F HA 0.237 4.764 4.527 -0.000 0.000 0.333 112 F C 0.717 176.616 175.800 0.166 0.000 1.104 112 F CA -0.273 57.739 58.000 0.020 0.000 1.149 112 F CB 1.098 40.169 39.000 0.120 0.000 1.190 112 F HN -0.298 nan 8.300 nan 0.000 0.533 113 T N 2.374 117.084 114.554 0.259 0.000 2.807 113 T HA 0.253 4.603 4.350 -0.000 0.000 0.279 113 T C -0.530 174.257 174.700 0.146 0.000 0.993 113 T CA -0.995 61.187 62.100 0.137 0.000 0.970 113 T CB 1.420 70.170 68.868 -0.196 0.000 0.950 113 T HN 0.414 nan 8.240 nan 0.000 0.441 114 K N 3.004 123.315 120.400 -0.147 0.000 2.322 114 K HA 0.335 4.655 4.320 -0.000 0.000 0.283 114 K C 0.541 177.007 176.600 -0.222 0.000 1.042 114 K CA -0.263 55.626 56.287 -0.664 0.000 0.958 114 K CB 0.380 32.506 32.500 -0.623 0.000 0.984 114 K HN 0.527 nan 8.250 nan 0.000 0.473 115 I N 1.676 122.122 120.570 -0.207 0.000 2.385 115 I HA 0.023 4.193 4.170 -0.000 0.000 0.244 115 I C 0.408 176.430 176.117 -0.158 0.000 1.089 115 I CA 0.544 61.771 61.300 -0.122 0.000 1.410 115 I CB 0.188 38.117 38.000 -0.118 0.000 1.117 115 I HN 0.691 nan 8.210 nan 0.000 0.429 116 D N -1.547 118.737 120.400 -0.195 0.000 2.742 116 D HA 0.157 4.797 4.640 -0.000 0.000 0.262 116 D C -1.059 175.126 176.300 -0.190 0.000 1.240 116 D CA -0.369 53.533 54.000 -0.163 0.000 0.752 116 D CB 1.433 42.156 40.800 -0.130 0.000 1.290 116 D HN -0.222 nan 8.370 nan 0.000 0.420 117 T N 1.718 116.176 114.554 -0.160 0.000 2.870 117 T HA 0.376 4.726 4.350 -0.000 0.000 0.300 117 T C 0.129 174.684 174.700 -0.242 0.000 0.989 117 T CA -0.244 61.749 62.100 -0.177 0.000 1.139 117 T CB 0.191 68.994 68.868 -0.108 0.000 0.920 117 T HN 0.151 nan 8.240 nan 0.000 0.537 118 I N 3.101 123.409 120.570 -0.438 0.000 2.330 118 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 118 I C 0.305 176.168 176.117 -0.424 0.000 1.001 118 I CA -0.889 60.067 61.300 -0.573 0.000 1.193 118 I CB 0.644 37.892 38.000 -1.254 0.000 1.345 118 I HN 0.648 nan 8.210 nan 0.000 0.461 119 A N 9.451 132.210 122.820 -0.101 0.000 2.365 119 A HA 0.919 5.239 4.320 -0.000 0.000 0.318 119 A C -2.635 175.108 177.584 0.265 0.000 1.091 119 A CA -1.370 50.707 52.037 0.066 0.000 0.763 119 A CB 1.566 20.589 19.000 0.040 0.000 1.248 119 A HN 0.459 nan 8.150 nan 0.000 0.442 120 P HA 0.272 nan 4.420 nan 0.000 0.284 120 P C -0.583 176.779 177.300 0.102 0.000 1.253 120 P CA -0.093 63.165 63.100 0.263 0.000 0.800 120 P CB 1.283 33.120 31.700 0.229 0.000 0.961 121 D N 0.494 120.912 120.400 0.030 0.000 2.183 121 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 121 D C 0.235 176.529 176.300 -0.011 0.000 0.969 121 D CA 1.487 55.493 54.000 0.009 0.000 0.842 121 D CB 0.355 41.151 40.800 -0.008 0.000 0.957 121 D HN 0.497 nan 8.370 nan 0.000 0.484 122 E N 0.225 120.398 120.200 -0.045 0.000 2.220 122 E HA 0.280 4.630 4.350 -0.000 0.000 0.256 122 E C -0.850 175.717 176.600 -0.055 0.000 0.881 122 E CA -0.656 55.710 56.400 -0.058 0.000 0.766 122 E CB 2.332 31.976 29.700 -0.094 0.000 1.187 122 E HN -0.025 nan 8.360 nan 0.000 0.419 123 I N 1.886 122.443 120.570 -0.023 0.000 2.581 123 I HA 0.072 4.242 4.170 -0.000 0.000 0.288 123 I C 0.042 176.130 176.117 -0.049 0.000 1.047 123 I CA 0.335 61.633 61.300 -0.004 0.000 1.374 123 I CB 1.388 39.405 38.000 0.029 0.000 1.423 123 I HN 0.288 nan 8.210 nan 0.000 0.549 124 T N 6.668 121.192 114.554 -0.050 0.000 2.744 124 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 124 T C -0.140 174.536 174.700 -0.039 0.000 0.957 124 T CA -0.515 61.521 62.100 -0.107 0.000 1.002 124 T CB 0.638 69.414 68.868 -0.153 0.000 0.919 124 T HN 0.440 nan 8.240 nan 0.000 0.468 125 V N 1.361 121.258 119.914 -0.027 0.000 3.267 125 V HA 0.539 4.659 4.120 -0.000 0.000 0.317 125 V C 1.385 177.561 176.094 0.136 0.000 1.131 125 V CA -0.715 61.604 62.300 0.031 0.000 1.031 125 V CB 0.946 32.778 31.823 0.016 0.000 1.159 125 V HN 0.750 nan 8.190 nan 0.000 0.454 126 S N 1.366 117.125 115.700 0.098 0.000 2.368 126 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 126 S C 2.041 176.763 174.600 0.204 0.000 1.044 126 S CA 2.273 60.543 58.200 0.116 0.000 1.062 126 S CB -0.833 62.366 63.200 -0.001 0.000 0.931 126 S HN 1.285 nan 8.310 nan 0.000 0.440 127 S N 1.973 117.741 115.700 0.113 0.000 2.442 127 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 127 S C 1.225 175.887 174.600 0.103 0.000 1.007 127 S CA 1.200 59.457 58.200 0.095 0.000 0.965 127 S CB -0.528 62.706 63.200 0.056 0.000 0.773 127 S HN 0.344 nan 8.310 nan 0.000 0.504 128 D N 0.910 121.355 120.400 0.075 0.000 2.263 128 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 128 D C 1.224 177.456 176.300 -0.113 0.000 0.971 128 D CA 0.783 54.758 54.000 -0.042 0.000 0.867 128 D CB -0.339 40.350 40.800 -0.185 0.000 0.929 128 D HN 0.532 nan 8.370 nan 0.000 0.492 129 F N 0.802 120.745 119.950 -0.011 0.000 2.293 129 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 129 F C 2.464 178.264 175.800 0.000 0.000 1.089 129 F CA 0.508 58.502 58.000 -0.010 0.000 1.377 129 F CB 0.111 39.095 39.000 -0.028 0.000 1.051 129 F HN -0.200 nan 8.300 nan 0.000 0.511 130 E N 0.439 120.742 120.200 0.171 0.000 2.112 130 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 130 E C 2.197 178.830 176.600 0.055 0.000 0.979 130 E CA 0.858 57.315 56.400 0.094 0.000 0.814 130 E CB -0.538 29.204 29.700 0.069 0.000 0.762 130 E HN 0.196 nan 8.360 nan 0.000 0.460 131 A N 0.415 123.265 122.820 0.050 0.000 2.216 131 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 131 A C 0.636 178.235 177.584 0.025 0.000 1.160 131 A CA 0.604 52.657 52.037 0.026 0.000 0.725 131 A CB -0.527 18.494 19.000 0.035 0.000 0.784 131 A HN 0.259 nan 8.150 nan 0.000 0.472 132 R N -0.622 119.895 120.500 0.028 0.000 3.322 132 R HA -0.213 4.127 4.340 -0.000 0.000 0.253 132 R C -0.190 176.132 176.300 0.036 0.000 0.987 132 R CA 0.957 57.063 56.100 0.010 0.000 0.666 132 R CB -2.272 28.034 30.300 0.010 0.000 1.072 132 R HN 0.878 nan 8.270 nan 0.000 0.447 133 H N -0.351 118.654 119.070 -0.108 0.000 2.519 133 H HA 0.352 4.907 4.556 -0.000 0.000 0.316 133 H C -0.405 174.838 175.328 -0.142 0.000 1.065 133 H CA -0.924 55.062 56.048 -0.103 0.000 1.264 133 H CB 0.847 30.558 29.762 -0.086 0.000 1.413 133 H HN -0.065 nan 8.280 nan 0.000 0.465 134 V N 6.758 126.673 119.914 0.003 0.000 2.364 134 V HA 0.133 4.253 4.120 -0.000 0.000 0.272 134 V C -0.115 175.836 176.094 -0.237 0.000 1.036 134 V CA -0.565 61.651 62.300 -0.139 0.000 0.880 134 V CB 1.101 32.887 31.823 -0.062 0.000 0.991 134 V HN 0.747 nan 8.190 nan 0.000 0.460 135 K N 4.974 125.174 120.400 -0.334 0.000 2.300 135 K HA 0.427 4.747 4.320 -0.000 0.000 0.264 135 K C -0.892 175.580 176.600 -0.214 0.000 1.083 135 K CA -0.633 55.463 56.287 -0.318 0.000 0.958 135 K CB 1.186 33.467 32.500 -0.366 0.000 1.318 135 K HN 0.418 nan 8.250 nan 0.000 0.448 136 L N 4.350 125.475 121.223 -0.164 0.000 2.259 136 L HA 0.192 4.532 4.340 -0.000 0.000 0.288 136 L C -0.444 176.296 176.870 -0.216 0.000 1.051 136 L CA -0.203 54.538 54.840 -0.165 0.000 0.824 136 L CB 0.192 42.201 42.059 -0.084 0.000 1.206 136 L HN 0.461 nan 8.230 nan 0.000 0.429 137 N N 3.721 122.177 118.700 -0.408 0.000 2.518 137 N HA 0.245 4.984 4.740 -0.000 0.000 0.266 137 N C -0.876 174.414 175.510 -0.367 0.000 1.196 137 N CA -0.180 52.564 53.050 -0.510 0.000 0.947 137 N CB 1.792 39.649 38.487 -1.050 0.000 1.098 137 N HN 0.280 nan 8.380 nan 0.000 0.450 138 V N 1.787 121.628 119.914 -0.123 0.000 2.495 138 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 138 V C -0.084 176.115 176.094 0.175 0.000 1.031 138 V CA -0.646 61.692 62.300 0.064 0.000 0.871 138 V CB 1.924 33.789 31.823 0.070 0.000 0.988 138 V HN 0.530 nan 8.190 nan 0.000 0.432 139 E N 2.972 123.367 120.200 0.325 0.000 2.272 139 E HA 0.529 4.878 4.350 -0.000 0.000 0.269 139 E C -1.045 175.696 176.600 0.236 0.000 0.877 139 E CA -0.542 56.032 56.400 0.289 0.000 0.755 139 E CB 3.268 33.193 29.700 0.375 0.000 1.192 139 E HN 0.820 nan 8.360 nan 0.000 0.422 140 E N 2.439 122.747 120.200 0.179 0.000 2.248 140 E HA 0.448 4.798 4.350 -0.000 0.000 0.267 140 E C -0.760 175.906 176.600 0.110 0.000 0.877 140 E CA -0.681 55.827 56.400 0.180 0.000 0.759 140 E CB 1.225 31.061 29.700 0.227 0.000 1.182 140 E HN 0.201 nan 8.360 nan 0.000 0.418 141 R N 1.067 121.600 120.500 0.056 0.000 2.905 141 R HA 0.602 4.942 4.340 -0.000 0.000 0.260 141 R C -0.949 175.229 176.300 -0.204 0.000 1.086 141 R CA -0.863 55.202 56.100 -0.058 0.000 0.978 141 R CB 1.617 31.861 30.300 -0.093 0.000 1.215 141 R HN 0.727 nan 8.270 nan 0.000 0.480 142 S N -1.112 114.358 115.700 -0.384 0.000 2.588 142 S HA 0.766 5.236 4.470 -0.000 0.000 0.275 142 S C -0.924 173.340 174.600 -0.560 0.000 1.130 142 S CA -0.759 57.018 58.200 -0.706 0.000 0.855 142 S CB 2.030 64.380 63.200 -1.417 0.000 1.116 142 S HN 0.205 nan 8.310 nan 0.000 0.472 143 V N 0.436 119.978 119.914 -0.620 0.000 2.808 143 V HA 0.951 5.071 4.120 -0.000 0.000 0.308 143 V C 0.339 176.133 176.094 -0.500 0.000 1.099 143 V CA 0.360 62.309 62.300 -0.585 0.000 0.920 143 V CB 1.535 32.838 31.823 -0.867 0.000 1.014 143 V HN 1.576 nan 8.190 nan 0.000 0.425 144 G N 4.102 112.686 108.800 -0.361 0.000 2.328 144 G HA2 0.629 4.588 3.960 -0.000 0.000 0.295 144 G HA3 0.629 4.588 3.960 -0.000 0.000 0.295 144 G C -3.485 171.315 174.900 -0.166 0.000 1.413 144 G CA -0.685 44.258 45.100 -0.263 0.000 0.817 144 G HN 0.589 nan 8.290 nan 0.000 0.546 145 P HA 0.587 nan 4.420 nan 0.000 0.284 145 P C -0.282 176.945 177.300 -0.123 0.000 1.253 145 P CA -0.540 62.484 63.100 -0.126 0.000 0.800 145 P CB 1.002 32.650 31.700 -0.086 0.000 0.961 146 L N 1.623 122.750 121.223 -0.161 0.000 2.379 146 L HA 0.435 4.775 4.340 -0.000 0.000 0.269 146 L C 1.272 178.080 176.870 -0.103 0.000 1.084 146 L CA -0.116 54.641 54.840 -0.137 0.000 0.802 146 L CB 1.203 43.127 42.059 -0.225 0.000 1.175 146 L HN 0.595 nan 8.230 nan 0.000 0.448 147 T N -3.156 111.362 114.554 -0.061 0.000 3.046 147 T HA 0.217 4.567 4.350 -0.000 0.000 0.270 147 T C 0.738 175.418 174.700 -0.035 0.000 0.920 147 T CA -0.525 61.544 62.100 -0.053 0.000 0.874 147 T CB 0.345 69.194 68.868 -0.031 0.000 1.214 147 T HN 0.332 nan 8.240 nan 0.000 0.536 148 R N 1.411 121.907 120.500 -0.008 0.000 2.546 148 R HA 0.463 4.803 4.340 -0.000 0.000 0.266 148 R C 1.297 177.603 176.300 0.009 0.000 1.086 148 R CA -0.578 55.541 56.100 0.032 0.000 1.160 148 R CB 0.887 31.237 30.300 0.084 0.000 1.138 148 R HN 0.117 nan 8.270 nan 0.000 0.567 149 K N 0.057 120.504 120.400 0.078 0.000 2.089 149 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 149 K C 0.869 177.357 176.600 -0.185 0.000 1.048 149 K CA 1.914 58.238 56.287 0.062 0.000 0.926 149 K CB -0.017 32.684 32.500 0.336 0.000 0.714 149 K HN 0.712 nan 8.250 nan 0.000 0.448 150 G N -1.390 107.341 108.800 -0.114 0.000 2.827 150 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 150 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 150 G C -1.406 173.390 174.900 -0.173 0.000 1.362 150 G CA -0.684 44.006 45.100 -0.683 0.000 0.809 150 G HN 0.248 nan 8.290 nan 0.000 0.522 151 F N -2.313 117.297 119.950 -0.566 0.000 2.713 151 F HA 0.808 5.335 4.527 -0.000 0.000 0.311 151 F C -2.095 173.546 175.800 -0.265 0.000 1.141 151 F CA -1.895 55.983 58.000 -0.203 0.000 0.939 151 F CB 1.237 40.208 39.000 -0.048 0.000 1.325 151 F HN 0.492 nan 8.300 nan 0.000 0.453 152 Y N 1.296 121.755 120.300 0.264 0.000 2.549 152 Y HA 0.721 5.271 4.550 -0.000 0.000 0.339 152 Y C -0.822 175.320 175.900 0.404 0.000 1.053 152 Y CA -1.225 57.016 58.100 0.235 0.000 1.105 152 Y CB 1.750 40.468 38.460 0.430 0.000 1.258 152 Y HN 0.490 nan 8.280 nan 0.000 0.478 153 L N 1.644 123.082 121.223 0.357 0.000 2.334 153 L HA 0.872 5.212 4.340 -0.000 0.000 0.270 153 L C -0.261 176.546 176.870 -0.106 0.000 1.018 153 L CA -0.804 54.120 54.840 0.139 0.000 0.811 153 L CB 1.530 43.506 42.059 -0.138 0.000 1.271 153 L HN 0.808 nan 8.230 nan 0.000 0.443 154 A N 1.322 123.967 122.820 -0.291 0.000 2.556 154 A HA 0.852 5.172 4.320 -0.000 0.000 0.294 154 A C -1.733 175.380 177.584 -0.784 0.000 1.091 154 A CA -0.407 51.319 52.037 -0.519 0.000 0.704 154 A CB 1.159 19.997 19.000 -0.269 0.000 1.300 154 A HN 0.367 nan 8.150 nan 0.000 0.406 155 F N 0.669 120.516 119.950 -0.171 0.000 2.477 155 F HA 0.549 5.076 4.527 -0.000 0.000 0.335 155 F C 0.308 176.009 175.800 -0.165 0.000 1.130 155 F CA -0.271 57.658 58.000 -0.119 0.000 0.948 155 F CB 2.234 41.009 39.000 -0.375 0.000 1.154 155 F HN 0.633 nan 8.300 nan 0.000 0.439 156 Q N 3.103 122.880 119.800 -0.039 0.000 2.333 156 Q HA 0.270 4.610 4.340 -0.000 0.000 0.265 156 Q C -1.675 174.363 176.000 0.062 0.000 0.989 156 Q CA -0.756 54.811 55.803 -0.394 0.000 0.842 156 Q CB 1.874 29.933 28.738 -1.132 0.000 1.262 156 Q HN 0.743 nan 8.270 nan 0.000 0.451 157 D N 3.712 124.171 120.400 0.098 0.000 2.232 157 D HA 0.214 4.854 4.640 -0.000 0.000 0.242 157 D C 0.615 176.882 176.300 -0.056 0.000 1.093 157 D CA -0.462 53.527 54.000 -0.018 0.000 0.845 157 D CB 0.822 41.384 40.800 -0.397 0.000 1.124 157 D HN 0.661 nan 8.370 nan 0.000 0.467 158 I N 0.592 121.150 120.570 -0.021 0.000 4.018 158 I HA 0.558 4.728 4.170 -0.000 0.000 0.337 158 I C 0.990 177.092 176.117 -0.026 0.000 1.327 158 I CA -0.402 60.895 61.300 -0.006 0.000 1.100 158 I CB 0.598 38.614 38.000 0.026 0.000 1.025 158 I HN 0.507 nan 8.210 nan 0.000 0.396 159 G N 1.240 110.001 108.800 -0.064 0.000 2.321 159 G HA2 0.277 4.236 3.960 -0.000 0.000 0.219 159 G HA3 0.277 4.236 3.960 -0.000 0.000 0.219 159 G C -0.154 174.700 174.900 -0.077 0.000 1.057 159 G CA -0.219 44.833 45.100 -0.079 0.000 0.849 159 G HN 0.681 nan 8.290 nan 0.000 0.520 160 A N -0.969 121.802 122.820 -0.081 0.000 2.309 160 A HA 0.838 5.158 4.320 -0.000 0.000 0.317 160 A C 0.078 177.624 177.584 -0.063 0.000 1.134 160 A CA -0.273 51.750 52.037 -0.024 0.000 0.866 160 A CB 1.711 20.745 19.000 0.057 0.000 1.329 160 A HN 1.350 nan 8.150 nan 0.000 0.477 161 c N 1.547 120.174 118.600 0.045 0.000 2.294 161 c HA 0.687 5.257 4.570 -0.000 0.000 0.319 161 c C -0.815 173.329 174.090 0.089 0.000 1.164 161 c CA -0.181 56.194 56.329 0.076 0.000 1.497 161 c CB -1.547 41.139 42.510 0.294 0.000 2.061 161 c HN 0.571 nan 8.230 nan 0.000 0.438 162 V N 4.810 124.718 119.914 -0.009 0.000 2.789 162 V HA 0.858 4.978 4.120 -0.000 0.000 0.311 162 V C 0.045 176.175 176.094 0.061 0.000 1.073 162 V CA -0.436 61.886 62.300 0.037 0.000 0.921 162 V CB 1.839 33.607 31.823 -0.091 0.000 1.009 162 V HN 0.940 nan 8.190 nan 0.000 0.426 163 A N 4.074 126.975 122.820 0.135 0.000 2.335 163 A HA 0.829 5.149 4.320 -0.000 0.000 0.304 163 A C -1.281 176.399 177.584 0.160 0.000 1.118 163 A CA -0.482 51.641 52.037 0.143 0.000 0.757 163 A CB 1.184 20.248 19.000 0.107 0.000 1.188 163 A HN 0.814 nan 8.150 nan 0.000 0.460 164 L N 3.993 125.278 121.223 0.105 0.000 2.262 164 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 164 L C 0.090 176.947 176.870 -0.022 0.000 1.035 164 L CA -0.163 54.669 54.840 -0.014 0.000 0.820 164 L CB 0.696 42.559 42.059 -0.326 0.000 1.204 164 L HN 0.711 nan 8.230 nan 0.000 0.424 165 L N 2.163 123.448 121.223 0.103 0.000 2.470 165 L HA 0.333 4.673 4.340 -0.000 0.000 0.219 165 L C 0.483 177.555 176.870 0.336 0.000 1.071 165 L CA 0.495 55.461 54.840 0.210 0.000 0.850 165 L CB 0.212 42.372 42.059 0.169 0.000 1.040 165 L HN 0.679 nan 8.230 nan 0.000 0.475 166 S N -0.387 115.468 115.700 0.258 0.000 2.572 166 S HA 0.620 5.090 4.470 -0.000 0.000 0.274 166 S C -1.152 173.622 174.600 0.289 0.000 1.150 166 S CA -0.345 58.054 58.200 0.333 0.000 0.944 166 S CB 2.061 65.414 63.200 0.255 0.000 1.071 166 S HN -0.163 nan 8.310 nan 0.000 0.479 167 V N 5.377 125.521 119.914 0.383 0.000 2.462 167 V HA 0.566 4.686 4.120 -0.000 0.000 0.288 167 V C -0.225 176.126 176.094 0.428 0.000 1.020 167 V CA -0.650 61.895 62.300 0.409 0.000 0.857 167 V CB 1.432 33.573 31.823 0.531 0.000 1.013 167 V HN 0.825 nan 8.190 nan 0.000 0.431 168 R N 3.547 124.272 120.500 0.376 0.000 2.480 168 R HA 0.820 5.160 4.340 -0.000 0.000 0.306 168 R C -1.719 174.824 176.300 0.404 0.000 0.958 168 R CA -0.380 55.940 56.100 0.366 0.000 0.861 168 R CB 2.037 32.524 30.300 0.312 0.000 1.171 168 R HN 0.509 nan 8.270 nan 0.000 0.445 169 V N 6.046 126.197 119.914 0.395 0.000 2.487 169 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 169 V C -1.112 175.230 176.094 0.413 0.000 1.028 169 V CA -0.639 61.877 62.300 0.361 0.000 0.860 169 V CB 1.271 33.306 31.823 0.353 0.000 0.991 169 V HN 0.807 nan 8.190 nan 0.000 0.427 170 Y N 3.866 124.326 120.300 0.267 0.000 2.655 170 Y HA 0.853 5.403 4.550 -0.000 0.000 0.336 170 Y C -1.273 174.833 175.900 0.343 0.000 1.154 170 Y CA -1.860 56.387 58.100 0.244 0.000 1.055 170 Y CB 1.629 40.162 38.460 0.121 0.000 1.295 170 Y HN 0.661 nan 8.280 nan 0.000 0.465 171 Y N -0.610 119.851 120.300 0.268 0.000 2.536 171 Y HA 0.760 5.310 4.550 -0.000 0.000 0.347 171 Y C -1.442 174.605 175.900 0.246 0.000 1.000 171 Y CA -1.899 56.314 58.100 0.188 0.000 1.051 171 Y CB 1.847 40.364 38.460 0.095 0.000 1.259 171 Y HN 0.560 nan 8.280 nan 0.000 0.468 172 K N 3.285 123.833 120.400 0.248 0.000 2.227 172 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 172 K C -0.937 175.721 176.600 0.098 0.000 1.041 172 K CA -0.872 55.469 56.287 0.091 0.000 0.905 172 K CB 1.332 33.855 32.500 0.037 0.000 1.068 172 K HN 0.582 nan 8.250 nan 0.000 0.470 173 K N 3.967 124.365 120.400 -0.004 0.000 2.545 173 K HA 0.255 4.575 4.320 -0.000 0.000 0.252 173 K C -0.971 175.632 176.600 0.004 0.000 0.948 173 K CA -0.376 55.935 56.287 0.039 0.000 0.827 173 K CB 0.848 33.384 32.500 0.059 0.000 1.128 173 K HN 0.898 nan 8.250 nan 0.000 0.429 174 C N 0.000 119.311 119.300 0.018 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.020 59.018 0.004 0.000 1.963 174 C CB 0.000 27.741 27.740 0.001 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568