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_I 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 0.000 176.469 176.600 -0.218 0.000 1.382 1 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 1 E CB 0.000 29.498 29.700 -0.337 0.000 0.812 2 V N 2.754 122.457 119.914 -0.351 0.000 2.357 2 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 2 V C -0.081 175.922 176.094 -0.152 0.000 1.018 2 V CA -0.749 61.346 62.300 -0.343 0.000 0.841 2 V CB 1.632 33.041 31.823 -0.690 0.000 0.991 2 V HN 0.473 nan 8.190 nan 0.000 0.437 3 V N 7.040 126.948 119.914 -0.009 0.000 2.530 3 V HA 0.223 4.343 4.120 -0.000 0.000 0.282 3 V C 0.873 177.055 176.094 0.146 0.000 1.048 3 V CA 0.072 62.441 62.300 0.115 0.000 0.997 3 V CB 1.288 33.166 31.823 0.092 0.000 0.987 3 V HN 0.759 nan 8.190 nan 0.000 0.477 4 L N 4.659 126.013 121.223 0.218 0.000 2.575 4 L HA 0.409 4.749 4.340 -0.000 0.000 0.228 4 L C -0.029 176.952 176.870 0.186 0.000 1.075 4 L CA 0.512 55.479 54.840 0.211 0.000 0.867 4 L CB 0.437 42.664 42.059 0.281 0.000 1.097 4 L HN 0.480 nan 8.230 nan 0.000 0.485 5 L N -0.363 120.998 121.223 0.230 0.000 2.565 5 L HA 0.550 4.890 4.340 -0.000 0.000 0.261 5 L C -2.150 174.894 176.870 0.291 0.000 0.932 5 L CA -0.199 54.798 54.840 0.261 0.000 0.878 5 L CB 2.018 44.255 42.059 0.297 0.000 1.333 5 L HN -0.190 nan 8.230 nan 0.000 0.409 6 D N 3.161 123.726 120.400 0.275 0.000 2.375 6 D HA 0.154 4.794 4.640 -0.000 0.000 0.241 6 D C 0.181 176.623 176.300 0.237 0.000 1.361 6 D CA -0.333 53.818 54.000 0.250 0.000 0.995 6 D CB 0.719 41.612 40.800 0.156 0.000 1.312 6 D HN 0.399 nan 8.370 nan 0.000 0.576 7 F N 4.080 124.136 119.950 0.176 0.000 2.084 7 F HA -0.007 4.520 4.527 -0.000 0.000 0.296 7 F C 1.951 177.740 175.800 -0.019 0.000 1.111 7 F CA 1.967 59.993 58.000 0.043 0.000 1.224 7 F CB -0.066 38.947 39.000 0.022 0.000 0.991 7 F HN 0.396 nan 8.300 nan 0.000 0.471 8 A N 0.554 123.347 122.820 -0.046 0.000 1.978 8 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 8 A C 2.323 179.808 177.584 -0.164 0.000 1.170 8 A CA 1.821 53.774 52.037 -0.140 0.000 0.636 8 A CB -1.581 17.463 19.000 0.073 0.000 0.810 8 A HN 0.567 nan 8.150 nan 0.000 0.448 9 A N -0.782 121.984 122.820 -0.090 0.000 2.119 9 A HA 0.382 4.702 4.320 -0.000 0.000 0.216 9 A C 2.195 179.707 177.584 -0.119 0.000 1.152 9 A CA 1.360 53.356 52.037 -0.068 0.000 0.708 9 A CB -0.554 18.440 19.000 -0.010 0.000 0.805 9 A HN 0.985 nan 8.150 nan 0.000 0.460 10 A N -1.215 121.482 122.820 -0.205 0.000 2.169 10 A HA 0.404 4.724 4.320 -0.000 0.000 0.212 10 A C 1.716 179.118 177.584 -0.304 0.000 1.153 10 A CA 1.036 52.940 52.037 -0.221 0.000 0.756 10 A CB -0.950 17.917 19.000 -0.222 0.000 0.813 10 A HN 1.783 nan 8.150 nan 0.000 0.471 11 G N -1.380 107.209 108.800 -0.352 0.000 2.295 11 G HA2 0.144 4.104 3.960 -0.000 0.000 0.287 11 G HA3 0.144 4.104 3.960 -0.000 0.000 0.287 11 G C 1.401 175.857 174.900 -0.739 0.000 1.055 11 G CA 0.800 45.727 45.100 -0.289 0.000 0.922 11 G HN 2.044 nan 8.290 nan 0.000 0.503 12 G N -1.224 106.882 108.800 -1.157 0.000 2.162 12 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 12 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 12 G C 0.812 175.258 174.900 -0.757 0.000 0.976 12 G CA 1.194 45.350 45.100 -1.572 0.000 0.655 12 G HN 0.821 nan 8.290 nan 0.000 0.533 13 E N -0.502 119.403 120.200 -0.491 0.000 2.371 13 E HA 0.173 4.523 4.350 -0.000 0.000 0.194 13 E C 1.109 177.613 176.600 -0.161 0.000 1.012 13 E CA 0.003 56.250 56.400 -0.256 0.000 0.860 13 E CB 0.077 29.673 29.700 -0.173 0.000 0.811 13 E HN 0.605 nan 8.360 nan 0.000 0.502 14 L N 1.109 122.212 121.223 -0.200 0.000 2.319 14 L HA 0.290 4.629 4.340 -0.000 0.000 0.280 14 L C 0.619 177.458 176.870 -0.052 0.000 1.099 14 L CA -0.588 54.199 54.840 -0.089 0.000 0.828 14 L CB 0.852 42.829 42.059 -0.136 0.000 1.150 14 L HN -0.062 nan 8.230 nan 0.000 0.442 15 G N 3.196 112.064 108.800 0.113 0.000 2.522 15 G HA2 0.389 4.349 3.960 -0.000 0.000 0.318 15 G HA3 0.389 4.349 3.960 -0.000 0.000 0.318 15 G C -1.068 174.069 174.900 0.396 0.000 1.192 15 G CA -0.334 44.894 45.100 0.215 0.000 0.988 15 G HN 0.364 nan 8.290 nan 0.000 0.480 16 W N 2.042 123.481 121.300 0.231 0.000 2.313 16 W HA 0.445 5.105 4.660 -0.000 0.000 0.328 16 W C 0.421 176.939 176.519 -0.002 0.000 1.197 16 W CA -1.555 55.823 57.345 0.055 0.000 1.235 16 W CB 1.175 30.539 29.460 -0.160 0.000 1.158 16 W HN 0.312 nan 8.180 nan 0.000 0.578 17 L N 3.490 124.817 121.223 0.173 0.000 2.416 17 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 17 L C 0.470 177.314 176.870 -0.044 0.000 1.161 17 L CA 0.313 55.191 54.840 0.064 0.000 0.845 17 L CB 0.549 42.609 42.059 0.003 0.000 1.119 17 L HN 0.513 nan 8.230 nan 0.000 0.464 18 T N 0.499 115.073 114.554 0.033 0.000 2.841 18 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 18 T C -0.880 173.883 174.700 0.104 0.000 1.000 18 T CA -0.716 61.413 62.100 0.048 0.000 0.977 18 T CB 1.439 70.398 68.868 0.151 0.000 0.979 18 T HN 0.745 nan 8.240 nan 0.000 0.446 19 H N 2.528 121.583 119.070 -0.025 0.000 2.637 19 H HA 0.617 5.173 4.556 -0.000 0.000 0.363 19 H C -2.906 172.517 175.328 0.159 0.000 1.131 19 H CA -1.854 54.222 56.048 0.047 0.000 1.183 19 H CB 2.152 31.896 29.762 -0.030 0.000 1.637 19 H HN 0.437 nan 8.280 nan 0.000 0.531 20 P HA 0.019 nan 4.420 nan 0.000 0.271 20 P C -0.867 176.421 177.300 -0.021 0.000 1.218 20 P CA -0.211 62.606 63.100 -0.472 0.000 0.780 20 P CB 0.170 31.635 31.700 -0.392 0.000 0.901 21 Y N 2.348 122.677 120.300 0.048 0.000 2.944 21 Y HA 0.152 4.702 4.550 -0.000 0.000 0.340 21 Y C 1.482 177.411 175.900 0.048 0.000 1.275 21 Y CA 1.314 59.458 58.100 0.073 0.000 1.590 21 Y CB -0.789 37.721 38.460 0.084 0.000 1.218 21 Y HN 0.868 nan 8.280 nan 0.000 0.576 22 G N 4.370 112.830 108.800 -0.567 0.000 2.249 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 22 G C -0.143 174.559 174.900 -0.331 0.000 1.036 22 G CA 0.525 45.228 45.100 -0.662 0.000 0.824 22 G HN 0.739 nan 8.290 nan 0.000 0.504 23 K N -1.375 118.917 120.400 -0.179 0.000 2.466 23 K HA 0.766 5.086 4.320 -0.000 0.000 0.260 23 K C 0.994 177.566 176.600 -0.047 0.000 1.011 23 K CA -0.536 55.687 56.287 -0.107 0.000 0.871 23 K CB 1.776 34.215 32.500 -0.101 0.000 1.404 23 K HN 1.298 nan 8.250 nan 0.000 0.450 24 G N 0.724 109.482 108.800 -0.070 0.000 2.523 24 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.271 24 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.271 24 G C -1.081 173.778 174.900 -0.067 0.000 1.146 24 G CA -0.065 44.965 45.100 -0.116 0.000 0.961 24 G HN 0.562 nan 8.290 nan 0.000 0.549 25 W N 2.350 123.654 121.300 0.007 0.000 2.181 25 W HA 0.580 5.240 4.660 -0.000 0.000 0.335 25 W C 0.360 176.963 176.519 0.139 0.000 1.310 25 W CA 0.401 57.782 57.345 0.060 0.000 1.226 25 W CB 0.523 30.002 29.460 0.032 0.000 1.155 25 W HN 0.430 nan 8.180 nan 0.000 0.565 26 D N 1.544 122.199 120.400 0.424 0.000 2.732 26 D HA 0.225 4.864 4.640 -0.000 0.000 0.229 26 D C -1.476 174.991 176.300 0.277 0.000 1.152 26 D CA -0.853 53.331 54.000 0.307 0.000 0.854 26 D CB 2.707 43.598 40.800 0.151 0.000 1.590 26 D HN 0.106 nan 8.370 nan 0.000 0.468 27 L N 2.912 124.194 121.223 0.098 0.000 2.278 27 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 27 L C -0.774 176.078 176.870 -0.029 0.000 1.072 27 L CA 0.137 54.834 54.840 -0.238 0.000 0.819 27 L CB 0.227 42.128 42.059 -0.263 0.000 1.176 27 L HN 0.261 nan 8.230 nan 0.000 0.435 28 M N 3.998 123.592 119.600 -0.010 0.000 2.716 28 M HA 0.509 4.989 4.480 -0.000 0.000 0.307 28 M C -0.781 175.495 176.300 -0.040 0.000 1.223 28 M CA -0.492 54.812 55.300 0.006 0.000 0.871 28 M CB 1.926 34.537 32.600 0.019 0.000 1.739 28 M HN 0.509 nan 8.290 nan 0.000 0.475 29 Q N 0.984 120.716 119.800 -0.113 0.000 2.356 29 Q HA 0.597 4.937 4.340 -0.000 0.000 0.270 29 Q C -1.175 174.711 176.000 -0.191 0.000 1.058 29 Q CA -0.652 54.978 55.803 -0.288 0.000 0.802 29 Q CB 2.863 31.417 28.738 -0.306 0.000 1.303 29 Q HN 0.581 nan 8.270 nan 0.000 0.444 30 N N 1.442 120.019 118.700 -0.206 0.000 2.610 30 N HA 0.446 5.186 4.740 -0.000 0.000 0.264 30 N C -1.309 174.119 175.510 -0.138 0.000 1.348 30 N CA -0.607 52.364 53.050 -0.131 0.000 0.819 30 N CB 1.746 40.184 38.487 -0.083 0.000 1.521 30 N HN 0.380 nan 8.380 nan 0.000 0.497 31 I N 1.589 122.099 120.570 -0.099 0.000 2.331 31 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 31 I C 0.147 176.222 176.117 -0.070 0.000 0.998 31 I CA -0.071 61.178 61.300 -0.085 0.000 1.267 31 I CB 0.741 38.700 38.000 -0.069 0.000 1.386 31 I HN 0.463 nan 8.210 nan 0.000 0.476 32 M N 6.822 126.383 119.600 -0.066 0.000 2.213 32 M HA 0.359 4.839 4.480 -0.000 0.000 0.286 32 M C -0.466 175.802 176.300 -0.054 0.000 1.008 32 M CA -0.213 55.051 55.300 -0.059 0.000 0.937 32 M CB 0.834 33.401 32.600 -0.054 0.000 1.600 32 M HN 0.547 nan 8.290 nan 0.000 0.450 33 N N 3.724 122.392 118.700 -0.054 0.000 2.725 33 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 33 N C -0.779 174.705 175.510 -0.042 0.000 1.031 33 N CA 1.665 54.686 53.050 -0.049 0.000 0.720 33 N CB -0.989 37.469 38.487 -0.048 0.000 0.930 33 N HN 1.028 nan 8.380 nan 0.000 0.543 34 D N -2.620 117.754 120.400 -0.043 0.000 3.059 34 D HA -0.238 4.401 4.640 -0.000 0.000 0.220 34 D C 0.001 176.277 176.300 -0.041 0.000 1.169 34 D CA 1.159 55.136 54.000 -0.039 0.000 0.902 34 D CB -0.888 39.892 40.800 -0.033 0.000 1.116 34 D HN 0.537 nan 8.370 nan 0.000 0.417 35 M N 0.231 119.803 119.600 -0.046 0.000 2.465 35 M HA 0.359 4.839 4.480 -0.000 0.000 0.316 35 M C -2.456 173.804 176.300 -0.067 0.000 1.121 35 M CA -1.744 53.528 55.300 -0.047 0.000 0.934 35 M CB 2.780 35.357 32.600 -0.038 0.000 1.692 35 M HN -0.326 nan 8.290 nan 0.000 0.444 36 P HA 0.310 nan 4.420 nan 0.000 0.282 36 P C -1.391 175.821 177.300 -0.147 0.000 1.274 36 P CA -0.095 62.926 63.100 -0.131 0.000 0.770 36 P CB 0.083 31.714 31.700 -0.116 0.000 0.867 37 I N 0.932 121.375 120.570 -0.211 0.000 3.002 37 I HA 0.610 4.780 4.170 -0.000 0.000 0.310 37 I C -1.135 174.794 176.117 -0.314 0.000 1.087 37 I CA -1.522 59.687 61.300 -0.152 0.000 1.017 37 I CB 2.019 39.990 38.000 -0.050 0.000 1.226 37 I HN 0.096 nan 8.210 nan 0.000 0.443 38 Y N 3.210 123.454 120.300 -0.093 0.000 2.587 38 Y HA 0.804 5.354 4.550 -0.000 0.000 0.337 38 Y C 0.150 176.110 175.900 0.101 0.000 1.065 38 Y CA -0.825 57.234 58.100 -0.068 0.000 1.126 38 Y CB 2.051 40.396 38.460 -0.192 0.000 1.279 38 Y HN 0.681 nan 8.280 nan 0.000 0.489 39 M N 0.202 119.959 119.600 0.261 0.000 2.490 39 M HA 0.497 4.977 4.480 -0.000 0.000 0.286 39 M C -2.482 173.819 176.300 0.001 0.000 1.185 39 M CA -0.888 54.535 55.300 0.204 0.000 0.912 39 M CB 2.148 34.830 32.600 0.137 0.000 1.744 39 M HN 0.568 nan 8.290 nan 0.000 0.494 40 Y N 1.446 121.745 120.300 -0.001 0.000 2.326 40 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 40 Y C 0.451 176.495 175.900 0.239 0.000 1.023 40 Y CA 0.288 58.432 58.100 0.074 0.000 1.143 40 Y CB 1.716 40.105 38.460 -0.118 0.000 1.183 40 Y HN 0.844 nan 8.280 nan 0.000 0.485 41 S N 2.618 118.561 115.700 0.405 0.000 2.627 41 S HA 0.885 5.355 4.470 -0.000 0.000 0.283 41 S C -1.489 173.142 174.600 0.051 0.000 1.127 41 S CA -0.770 57.569 58.200 0.231 0.000 0.863 41 S CB 2.021 65.293 63.200 0.120 0.000 1.121 41 S HN 0.601 nan 8.310 nan 0.000 0.479 42 V N -0.163 119.629 119.914 -0.205 0.000 3.098 42 V HA 0.715 4.835 4.120 -0.000 0.000 0.294 42 V C -1.512 174.422 176.094 -0.267 0.000 1.351 42 V CA -0.263 61.819 62.300 -0.363 0.000 0.999 42 V CB 1.755 33.035 31.823 -0.905 0.000 1.104 42 V HN 1.587 nan 8.190 nan 0.000 0.438 43 c N 5.158 123.642 118.600 -0.193 0.000 2.839 43 c HA 0.384 4.954 4.570 -0.000 0.000 0.252 43 c C -0.009 173.992 174.090 -0.148 0.000 1.530 43 c CA -0.450 55.812 56.329 -0.111 0.000 1.016 43 c CB -1.345 41.176 42.510 0.019 0.000 1.935 43 c HN 0.910 nan 8.230 nan 0.000 0.674 44 N N 1.149 119.737 118.700 -0.186 0.000 3.229 44 N HA 0.170 4.910 4.740 -0.000 0.000 0.275 44 N C 1.229 176.618 175.510 -0.202 0.000 1.225 44 N CA -0.074 52.872 53.050 -0.174 0.000 1.119 44 N CB 0.926 39.320 38.487 -0.155 0.000 1.392 44 N HN 0.615 nan 8.380 nan 0.000 0.520 45 V N -1.597 118.144 119.914 -0.288 0.000 3.608 45 V HA 0.108 4.228 4.120 -0.000 0.000 0.269 45 V C 1.589 177.499 176.094 -0.306 0.000 1.245 45 V CA 0.453 62.538 62.300 -0.358 0.000 1.138 45 V CB -0.078 31.342 31.823 -0.671 0.000 0.841 45 V HN 0.444 nan 8.190 nan 0.000 0.451 46 M N 1.846 121.302 119.600 -0.240 0.000 2.394 46 M HA 0.262 4.742 4.480 -0.000 0.000 0.266 46 M C 1.028 177.261 176.300 -0.112 0.000 1.098 46 M CA 0.989 56.189 55.300 -0.167 0.000 1.149 46 M CB -0.344 32.177 32.600 -0.132 0.000 1.369 46 M HN 0.723 nan 8.290 nan 0.000 0.450 47 S N -0.195 115.443 115.700 -0.104 0.000 2.519 47 S HA 0.759 5.229 4.470 -0.000 0.000 0.309 47 S C 0.205 174.764 174.600 -0.069 0.000 1.100 47 S CA -0.736 57.420 58.200 -0.074 0.000 1.059 47 S CB 2.006 65.168 63.200 -0.063 0.000 1.008 47 S HN 0.295 nan 8.310 nan 0.000 0.478 48 G N 0.642 109.411 108.800 -0.051 0.000 2.553 48 G HA2 0.421 4.381 3.960 -0.000 0.000 0.278 48 G HA3 0.421 4.381 3.960 -0.000 0.000 0.278 48 G C -0.301 174.582 174.900 -0.029 0.000 1.349 48 G CA -0.430 44.646 45.100 -0.040 0.000 1.037 48 G HN 0.870 nan 8.290 nan 0.000 0.508 49 D N -1.060 119.332 120.400 -0.015 0.000 2.837 49 D HA -0.110 4.530 4.640 -0.000 0.000 0.230 49 D C 0.100 176.399 176.300 -0.002 0.000 1.152 49 D CA 0.874 54.874 54.000 0.000 0.000 0.736 49 D CB -0.549 40.253 40.800 0.003 0.000 1.084 49 D HN 0.258 nan 8.370 nan 0.000 0.429 50 Q N 0.677 120.466 119.800 -0.018 0.000 2.289 50 Q HA 0.215 4.555 4.340 -0.000 0.000 0.273 50 Q C 0.280 176.290 176.000 0.016 0.000 1.029 50 Q CA 0.762 56.548 55.803 -0.028 0.000 0.896 50 Q CB 0.858 29.552 28.738 -0.072 0.000 1.182 50 Q HN 0.147 nan 8.270 nan 0.000 0.385 51 D N 2.836 123.269 120.400 0.054 0.000 2.621 51 D HA 0.150 4.790 4.640 -0.000 0.000 0.274 51 D C -1.115 175.342 176.300 0.261 0.000 1.215 51 D CA -0.346 53.754 54.000 0.167 0.000 0.810 51 D CB 0.200 41.139 40.800 0.231 0.000 1.248 51 D HN 0.277 nan 8.370 nan 0.000 0.517 52 N N 1.499 120.269 118.700 0.115 0.000 2.419 52 N HA 0.283 5.023 4.740 -0.000 0.000 0.277 52 N C -0.751 174.938 175.510 0.298 0.000 1.006 52 N CA -0.191 52.962 53.050 0.171 0.000 0.923 52 N CB 1.035 39.472 38.487 -0.085 0.000 1.140 52 N HN 0.192 nan 8.380 nan 0.000 0.488 53 W N 1.897 123.330 121.300 0.222 0.000 2.587 53 W HA 0.456 5.116 4.660 -0.000 0.000 0.324 53 W C -0.365 176.064 176.519 -0.149 0.000 1.040 53 W CA -0.712 56.663 57.345 0.050 0.000 1.222 53 W CB 1.103 30.480 29.460 -0.138 0.000 1.381 53 W HN 0.241 nan 8.180 nan 0.000 0.483 54 L N 4.994 126.073 121.223 -0.241 0.000 2.298 54 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 54 L C -0.390 176.259 176.870 -0.368 0.000 1.013 54 L CA -0.866 53.673 54.840 -0.501 0.000 0.824 54 L CB 0.823 42.169 42.059 -1.188 0.000 1.221 54 L HN 0.428 nan 8.230 nan 0.000 0.418 55 R N 2.919 123.186 120.500 -0.388 0.000 2.445 55 R HA 0.537 4.877 4.340 -0.000 0.000 0.308 55 R C -0.289 175.740 176.300 -0.453 0.000 0.961 55 R CA -0.181 55.710 56.100 -0.349 0.000 0.862 55 R CB 1.332 31.430 30.300 -0.337 0.000 1.144 55 R HN 0.856 nan 8.270 nan 0.000 0.447 56 T N 0.885 115.062 114.554 -0.629 0.000 2.726 56 T HA 0.075 4.424 4.350 -0.000 0.000 0.294 56 T C 0.708 175.247 174.700 -0.270 0.000 1.013 56 T CA -0.742 60.629 62.100 -1.215 0.000 0.996 56 T CB 0.396 68.747 68.868 -0.862 0.000 1.016 56 T HN 0.730 nan 8.240 nan 0.000 0.529 57 N N -0.549 118.111 118.700 -0.065 0.000 2.326 57 N HA -0.050 4.690 4.740 -0.000 0.000 0.239 57 N C -0.578 175.040 175.510 0.180 0.000 1.301 57 N CA -0.585 52.624 53.050 0.265 0.000 0.909 57 N CB 0.281 38.977 38.487 0.348 0.000 1.156 57 N HN 0.804 nan 8.380 nan 0.000 0.462 58 W N 0.966 122.204 121.300 -0.104 0.000 2.216 58 W HA 0.281 4.941 4.660 -0.000 0.000 0.326 58 W C -0.891 175.382 176.519 -0.409 0.000 1.319 58 W CA -0.378 56.610 57.345 -0.596 0.000 1.213 58 W CB 0.370 29.529 29.460 -0.503 0.000 1.171 58 W HN 0.196 nan 8.180 nan 0.000 0.557 59 V N 8.724 128.001 119.914 -1.061 0.000 2.357 59 V HA 0.062 4.182 4.120 -0.000 0.000 0.284 59 V C -0.541 174.786 176.094 -1.279 0.000 1.018 59 V CA -1.165 60.523 62.300 -1.021 0.000 0.841 59 V CB 0.449 31.493 31.823 -1.297 0.000 0.991 59 V HN 0.358 nan 8.190 nan 0.000 0.437 60 Y N 4.927 124.690 120.300 -0.895 0.000 2.650 60 Y HA 0.091 4.641 4.550 -0.000 0.000 0.331 60 Y C 1.526 177.188 175.900 -0.398 0.000 1.165 60 Y CA 0.373 58.033 58.100 -0.734 0.000 1.473 60 Y CB 0.462 38.757 38.460 -0.276 0.000 1.224 60 Y HN 0.694 nan 8.280 nan 0.000 0.533 61 R N 4.430 124.504 120.500 -0.711 0.000 2.090 61 R HA 0.088 4.428 4.340 -0.000 0.000 0.228 61 R C 1.611 177.711 176.300 -0.334 0.000 1.110 61 R CA 1.122 57.027 56.100 -0.325 0.000 0.973 61 R CB -0.582 29.572 30.300 -0.244 0.000 0.869 61 R HN 1.118 nan 8.270 nan 0.000 0.440 62 G N 1.109 109.515 108.800 -0.657 0.000 2.660 62 G HA2 -0.494 3.466 3.960 -0.000 0.000 0.321 62 G HA3 -0.494 3.466 3.960 -0.000 0.000 0.321 62 G C 0.553 175.324 174.900 -0.215 0.000 1.246 62 G CA 0.789 45.715 45.100 -0.290 0.000 1.000 62 G HN 0.633 nan 8.290 nan 0.000 0.550 63 E N 1.438 121.538 120.200 -0.167 0.000 2.442 63 E HA 0.456 4.806 4.350 -0.000 0.000 0.195 63 E C 1.458 177.777 176.600 -0.468 0.000 1.030 63 E CA 0.718 56.972 56.400 -0.243 0.000 0.869 63 E CB -0.168 29.451 29.700 -0.136 0.000 0.857 63 E HN 1.250 nan 8.360 nan 0.000 0.505 64 A N 1.755 124.178 122.820 -0.663 0.000 2.548 64 A HA -0.069 4.251 4.320 -0.000 0.000 0.247 64 A C 0.828 178.192 177.584 -0.367 0.000 1.067 64 A CA 0.466 52.057 52.037 -0.742 0.000 0.757 64 A CB 0.334 19.102 19.000 -0.387 0.000 0.996 64 A HN 0.524 nan 8.150 nan 0.000 0.504 65 E N 1.831 121.857 120.200 -0.291 0.000 2.175 65 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 65 E C 0.881 177.374 176.600 -0.179 0.000 0.934 65 E CA 0.049 56.337 56.400 -0.187 0.000 0.870 65 E CB 0.215 29.837 29.700 -0.131 0.000 0.838 65 E HN 0.699 nan 8.360 nan 0.000 0.474 66 R N 1.172 121.591 120.500 -0.135 0.000 2.599 66 R HA 0.431 4.771 4.340 -0.000 0.000 0.295 66 R C -0.870 175.348 176.300 -0.137 0.000 0.963 66 R CA -0.586 55.406 56.100 -0.180 0.000 0.883 66 R CB 1.175 31.391 30.300 -0.140 0.000 1.171 66 R HN 0.178 nan 8.270 nan 0.000 0.450 67 I N 0.075 120.450 120.570 -0.325 0.000 2.603 67 I HA 0.555 4.725 4.170 -0.000 0.000 0.300 67 I C -1.279 174.550 176.117 -0.480 0.000 1.017 67 I CA -0.918 60.224 61.300 -0.263 0.000 1.098 67 I CB 1.621 39.394 38.000 -0.378 0.000 1.279 67 I HN 0.334 nan 8.210 nan 0.000 0.437 68 F N 5.201 124.879 119.950 -0.454 0.000 2.469 68 F HA 0.653 5.180 4.527 -0.000 0.000 0.332 68 F C -0.122 175.442 175.800 -0.392 0.000 1.103 68 F CA -0.694 56.994 58.000 -0.520 0.000 0.979 68 F CB 1.803 40.241 39.000 -0.936 0.000 1.137 68 F HN 0.285 nan 8.300 nan 0.000 0.463 69 I N 2.538 123.089 120.570 -0.031 0.000 2.439 69 I HA 0.271 4.441 4.170 -0.000 0.000 0.283 69 I C -0.684 175.544 176.117 0.186 0.000 1.023 69 I CA -0.450 60.903 61.300 0.087 0.000 1.100 69 I CB 1.703 39.724 38.000 0.034 0.000 1.238 69 I HN 0.575 nan 8.210 nan 0.000 0.445 70 E N 7.874 128.240 120.200 0.275 0.000 2.145 70 E HA 0.592 4.942 4.350 -0.000 0.000 0.270 70 E C -1.593 175.195 176.600 0.313 0.000 0.906 70 E CA -0.581 55.999 56.400 0.300 0.000 0.761 70 E CB 1.409 31.312 29.700 0.339 0.000 1.116 70 E HN 0.552 nan 8.360 nan 0.000 0.408 71 L N 4.045 125.469 121.223 0.334 0.000 2.346 71 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 71 L C -0.419 176.715 176.870 0.439 0.000 1.007 71 L CA -0.912 54.165 54.840 0.395 0.000 0.818 71 L CB 1.856 44.191 42.059 0.461 0.000 1.284 71 L HN 0.433 nan 8.230 nan 0.000 0.424 72 K N 3.795 124.432 120.400 0.394 0.000 2.471 72 K HA 0.720 5.040 4.320 -0.000 0.000 0.252 72 K C -1.370 175.427 176.600 0.328 0.000 0.938 72 K CA -0.541 55.909 56.287 0.271 0.000 0.796 72 K CB 2.364 34.951 32.500 0.146 0.000 1.161 72 K HN 0.439 nan 8.250 nan 0.000 0.425 73 F N -1.827 118.203 119.950 0.134 0.000 2.693 73 F HA 0.505 5.032 4.527 -0.000 0.000 0.309 73 F C -0.724 175.146 175.800 0.117 0.000 1.129 73 F CA -1.066 57.007 58.000 0.122 0.000 0.948 73 F CB 1.259 40.368 39.000 0.182 0.000 1.315 73 F HN 0.391 nan 8.300 nan 0.000 0.447 74 T N -0.086 114.604 114.554 0.227 0.000 2.925 74 T HA 0.846 5.196 4.350 -0.000 0.000 0.285 74 T C -1.222 173.656 174.700 0.297 0.000 1.021 74 T CA -0.772 61.418 62.100 0.150 0.000 1.042 74 T CB 1.717 70.628 68.868 0.072 0.000 1.037 74 T HN 0.783 nan 8.240 nan 0.000 0.481 75 V N 2.154 122.219 119.914 0.252 0.000 2.709 75 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 75 V C -0.078 176.129 176.094 0.189 0.000 1.062 75 V CA -1.122 61.338 62.300 0.267 0.000 0.901 75 V CB 1.980 34.009 31.823 0.342 0.000 1.003 75 V HN 1.048 nan 8.190 nan 0.000 0.425 76 R N 2.247 122.868 120.500 0.202 0.000 2.407 76 R HA 0.341 4.681 4.340 -0.000 0.000 0.303 76 R C -0.435 175.979 176.300 0.190 0.000 0.981 76 R CA -0.653 55.558 56.100 0.185 0.000 0.905 76 R CB 1.227 31.657 30.300 0.216 0.000 1.099 76 R HN 0.781 nan 8.270 nan 0.000 0.459 77 D N 2.840 123.311 120.400 0.118 0.000 2.531 77 D HA -0.081 4.559 4.640 -0.000 0.000 0.239 77 D C 0.578 176.990 176.300 0.185 0.000 1.144 77 D CA 0.078 54.144 54.000 0.109 0.000 0.869 77 D CB 0.717 41.545 40.800 0.046 0.000 1.160 77 D HN 0.530 nan 8.370 nan 0.000 0.484 78 c N 3.206 121.947 118.600 0.234 0.000 2.437 78 c HA -0.075 4.494 4.570 -0.000 0.000 0.283 78 c C 1.759 176.027 174.090 0.297 0.000 1.424 78 c CA 0.241 56.765 56.329 0.325 0.000 1.782 78 c CB -1.258 41.356 42.510 0.174 0.000 1.833 78 c HN 0.637 nan 8.230 nan 0.000 0.532 79 N N 0.615 119.409 118.700 0.157 0.000 2.336 79 N HA -0.037 4.703 4.740 -0.000 0.000 0.189 79 N C 1.373 176.901 175.510 0.030 0.000 1.113 79 N CA 0.520 53.629 53.050 0.098 0.000 0.858 79 N CB 0.022 38.543 38.487 0.057 0.000 0.970 79 N HN 0.563 nan 8.380 nan 0.000 0.471 80 S N -0.428 115.233 115.700 -0.065 0.000 2.671 80 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 80 S C -0.093 174.227 174.600 -0.467 0.000 0.951 80 S CA -0.455 57.584 58.200 -0.269 0.000 0.932 80 S CB -0.544 62.469 63.200 -0.312 0.000 0.777 80 S HN 0.040 nan 8.310 nan 0.000 0.508 81 F N 1.960 121.882 119.950 -0.048 0.000 2.415 81 F HA 0.475 5.002 4.527 -0.000 0.000 0.348 81 F C -1.425 174.343 175.800 -0.053 0.000 1.119 81 F CA -2.177 55.786 58.000 -0.061 0.000 1.069 81 F CB 1.247 40.221 39.000 -0.044 0.000 1.124 81 F HN -0.011 nan 8.300 nan 0.000 0.472 82 P HA 0.024 nan 4.420 nan 0.000 0.221 82 P C 1.716 179.049 177.300 0.056 0.000 1.155 82 P CA 0.715 63.840 63.100 0.042 0.000 0.812 82 P CB 0.178 31.879 31.700 0.002 0.000 0.801 83 G N -0.459 108.389 108.800 0.080 0.000 2.806 83 G HA2 0.009 3.969 3.960 -0.000 0.000 0.214 83 G HA3 0.009 3.969 3.960 -0.000 0.000 0.214 83 G C 1.207 176.123 174.900 0.026 0.000 1.331 83 G CA 1.627 46.751 45.100 0.040 0.000 0.807 83 G HN 0.445 nan 8.290 nan 0.000 0.644 84 G N -2.238 106.577 108.800 0.025 0.000 4.335 84 G HA2 0.465 4.425 3.960 -0.000 0.000 0.188 84 G HA3 0.465 4.425 3.960 -0.000 0.000 0.188 84 G C 0.727 175.627 174.900 -0.001 0.000 1.061 84 G CA 1.135 46.242 45.100 0.012 0.000 1.014 84 G HN 1.800 nan 8.290 nan 0.000 0.340 85 A N 0.108 122.889 122.820 -0.065 0.000 2.519 85 A HA 0.013 4.333 4.320 -0.000 0.000 0.297 85 A C 1.728 179.276 177.584 -0.059 0.000 1.472 85 A CA 1.913 53.873 52.037 -0.128 0.000 0.739 85 A CB -2.048 16.800 19.000 -0.253 0.000 1.096 85 A HN 2.068 nan 8.150 nan 0.000 0.414 86 S N -0.547 115.127 115.700 -0.043 0.000 2.470 86 S HA 0.142 4.612 4.470 -0.000 0.000 0.225 86 S C 1.316 175.901 174.600 -0.025 0.000 1.006 86 S CA 1.048 59.236 58.200 -0.020 0.000 0.934 86 S CB -0.206 62.985 63.200 -0.014 0.000 0.778 86 S HN 2.196 nan 8.310 nan 0.000 0.517 87 S N 0.406 116.079 115.700 -0.046 0.000 2.519 87 S HA 0.393 4.863 4.470 -0.000 0.000 0.245 87 S C -0.009 174.555 174.600 -0.061 0.000 1.152 87 S CA -0.747 57.427 58.200 -0.043 0.000 1.175 87 S CB -0.855 62.320 63.200 -0.042 0.000 0.829 87 S HN 0.534 nan 8.310 nan 0.000 0.472 88 c N 2.273 120.838 118.600 -0.059 0.000 2.341 88 c HA 0.725 5.295 4.570 -0.000 0.000 0.338 88 c C -0.183 173.902 174.090 -0.009 0.000 1.257 88 c CA -0.468 55.820 56.329 -0.067 0.000 1.883 88 c CB 0.525 42.983 42.510 -0.086 0.000 2.334 88 c HN 0.628 nan 8.230 nan 0.000 0.524 89 K N 3.206 123.608 120.400 0.003 0.000 2.350 89 K HA 0.404 4.724 4.320 -0.000 0.000 0.241 89 K C -0.270 176.378 176.600 0.079 0.000 0.994 89 K CA -0.412 55.899 56.287 0.039 0.000 0.839 89 K CB 1.653 34.173 32.500 0.033 0.000 1.244 89 K HN 0.708 nan 8.250 nan 0.000 0.443 90 E N 0.487 120.745 120.200 0.096 0.000 2.812 90 E HA 0.073 4.422 4.350 -0.000 0.000 0.211 90 E C -0.535 176.157 176.600 0.154 0.000 0.986 90 E CA -0.117 56.364 56.400 0.135 0.000 1.119 90 E CB 1.165 30.943 29.700 0.129 0.000 1.046 90 E HN 0.671 nan 8.360 nan 0.000 0.474 91 T N -1.905 112.730 114.554 0.135 0.000 2.865 91 T HA 0.723 5.073 4.350 -0.000 0.000 0.294 91 T C -0.640 174.176 174.700 0.192 0.000 1.119 91 T CA -0.931 61.234 62.100 0.109 0.000 1.007 91 T CB 1.518 70.397 68.868 0.018 0.000 1.225 91 T HN 0.107 nan 8.240 nan 0.000 0.515 92 F N -1.051 118.890 119.950 -0.014 0.000 2.715 92 F HA 0.817 5.344 4.527 -0.000 0.000 0.318 92 F C -1.491 174.309 175.800 0.001 0.000 1.141 92 F CA -1.269 56.737 58.000 0.010 0.000 0.950 92 F CB 1.260 40.303 39.000 0.071 0.000 1.374 92 F HN 0.528 nan 8.300 nan 0.000 0.477 93 N N 1.386 120.150 118.700 0.106 0.000 2.269 93 N HA 0.527 5.267 4.740 -0.000 0.000 0.304 93 N C -1.967 173.572 175.510 0.048 0.000 1.072 93 N CA -0.484 52.546 53.050 -0.034 0.000 0.802 93 N CB 2.610 41.144 38.487 0.079 0.000 1.348 93 N HN 0.786 nan 8.380 nan 0.000 0.484 94 L N 2.270 123.411 121.223 -0.137 0.000 2.295 94 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 94 L C -1.503 175.226 176.870 -0.236 0.000 1.035 94 L CA -0.292 54.472 54.840 -0.126 0.000 0.806 94 L CB 0.422 42.411 42.059 -0.116 0.000 1.214 94 L HN 0.432 nan 8.230 nan 0.000 0.426 95 Y N 4.250 124.529 120.300 -0.034 0.000 2.576 95 Y HA 0.627 5.177 4.550 -0.000 0.000 0.346 95 Y C -0.830 175.293 175.900 0.370 0.000 1.018 95 Y CA -0.344 57.891 58.100 0.225 0.000 1.050 95 Y CB 2.005 40.670 38.460 0.342 0.000 1.280 95 Y HN 0.634 nan 8.280 nan 0.000 0.474 96 Y N -0.360 120.177 120.300 0.396 0.000 2.615 96 Y HA 0.972 5.522 4.550 -0.000 0.000 0.341 96 Y C -1.665 174.293 175.900 0.097 0.000 1.089 96 Y CA -1.603 56.689 58.100 0.320 0.000 1.049 96 Y CB 1.493 40.006 38.460 0.088 0.000 1.296 96 Y HN 0.679 nan 8.280 nan 0.000 0.470 97 A N 1.786 124.391 122.820 -0.359 0.000 2.449 97 A HA 0.579 4.899 4.320 -0.000 0.000 0.302 97 A C -1.438 176.070 177.584 -0.125 0.000 1.048 97 A CA -0.967 50.664 52.037 -0.675 0.000 0.708 97 A CB 1.568 19.790 19.000 -1.296 0.000 1.274 97 A HN 0.803 nan 8.150 nan 0.000 0.410 98 E N 0.800 120.938 120.200 -0.104 0.000 2.277 98 E HA 0.605 4.955 4.350 -0.000 0.000 0.274 98 E C -0.264 176.422 176.600 0.144 0.000 1.022 98 E CA -0.361 56.096 56.400 0.095 0.000 0.853 98 E CB 1.650 31.390 29.700 0.067 0.000 1.086 98 E HN 0.769 nan 8.360 nan 0.000 0.397 99 S N 0.847 116.698 115.700 0.252 0.000 2.547 99 S HA 0.200 4.670 4.470 -0.000 0.000 0.270 99 S C -0.290 174.495 174.600 0.310 0.000 1.150 99 S CA -0.867 57.494 58.200 0.269 0.000 0.850 99 S CB 1.486 64.858 63.200 0.286 0.000 1.118 99 S HN 0.359 nan 8.310 nan 0.000 0.461 100 D N 0.949 121.438 120.400 0.148 0.000 2.317 100 D HA 0.181 4.821 4.640 -0.000 0.000 0.211 100 D C 0.714 176.978 176.300 -0.059 0.000 0.966 100 D CA 1.001 55.078 54.000 0.127 0.000 0.876 100 D CB -0.165 40.668 40.800 0.055 0.000 0.927 100 D HN 0.648 nan 8.370 nan 0.000 0.519 101 L N -1.768 119.201 121.223 -0.422 0.000 2.393 101 L HA 0.541 4.881 4.340 -0.000 0.000 0.260 101 L C -0.562 175.490 176.870 -1.364 0.000 1.002 101 L CA -1.265 53.062 54.840 -0.855 0.000 0.818 101 L CB 2.083 43.799 42.059 -0.573 0.000 1.369 101 L HN -0.413 nan 8.230 nan 0.000 0.412 102 D N 0.459 120.010 120.400 -1.414 0.000 2.312 102 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 102 D C -0.252 175.758 176.300 -0.483 0.000 1.150 102 D CA 0.182 53.578 54.000 -1.007 0.000 0.870 102 D CB 0.915 41.310 40.800 -0.674 0.000 1.153 102 D HN 0.491 nan 8.370 nan 0.000 0.457 103 Y N 2.540 122.857 120.300 0.027 0.000 2.457 103 Y HA 0.247 4.797 4.550 -0.000 0.000 0.263 103 Y C 1.940 177.862 175.900 0.038 0.000 1.164 103 Y CA 0.166 58.276 58.100 0.017 0.000 1.274 103 Y CB 0.134 38.610 38.460 0.026 0.000 1.097 103 Y HN 0.672 nan 8.280 nan 0.000 0.523 104 G N 1.005 109.919 108.800 0.190 0.000 2.634 104 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.318 104 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.318 104 G C 1.417 176.406 174.900 0.150 0.000 1.207 104 G CA 1.464 46.653 45.100 0.148 0.000 0.987 104 G HN 0.429 nan 8.290 nan 0.000 0.547 105 T N -0.629 113.989 114.554 0.107 0.000 3.113 105 T HA 0.187 4.537 4.350 -0.000 0.000 0.256 105 T C 0.875 175.624 174.700 0.083 0.000 1.131 105 T CA 1.013 63.168 62.100 0.093 0.000 1.074 105 T CB -0.315 68.591 68.868 0.064 0.000 0.944 105 T HN 0.650 nan 8.240 nan 0.000 0.516 106 N N 1.404 120.148 118.700 0.074 0.000 2.497 106 N HA 0.429 5.169 4.740 -0.000 0.000 0.268 106 N C -1.306 174.230 175.510 0.042 0.000 1.171 106 N CA -0.385 52.676 53.050 0.019 0.000 0.948 106 N CB 0.322 38.780 38.487 -0.048 0.000 1.069 106 N HN 0.368 nan 8.380 nan 0.000 0.460 107 F N 1.870 121.693 119.950 -0.211 0.000 2.617 107 F HA 0.289 4.816 4.527 -0.000 0.000 0.325 107 F C -1.531 174.041 175.800 -0.380 0.000 1.179 107 F CA -0.715 57.115 58.000 -0.283 0.000 0.965 107 F CB 1.287 40.106 39.000 -0.303 0.000 1.232 107 F HN 0.317 nan 8.300 nan 0.000 0.461 108 Q N 6.685 125.865 119.800 -1.034 0.000 2.339 108 Q HA 0.279 4.619 4.340 -0.000 0.000 0.268 108 Q C 0.253 175.595 176.000 -1.097 0.000 1.027 108 Q CA -0.719 54.510 55.803 -0.956 0.000 0.759 108 Q CB 1.993 30.416 28.738 -0.526 0.000 1.244 108 Q HN 0.824 nan 8.270 nan 0.000 0.464 109 K N 1.441 121.007 120.400 -1.389 0.000 2.074 109 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 109 K C 1.860 178.143 176.600 -0.530 0.000 1.048 109 K CA 1.673 57.211 56.287 -1.249 0.000 0.926 109 K CB -0.010 31.677 32.500 -1.356 0.000 0.713 109 K HN 0.485 nan 8.250 nan 0.000 0.444 110 R N 1.651 121.908 120.500 -0.406 0.000 2.178 110 R HA -0.199 4.141 4.340 -0.000 0.000 0.257 110 R C 1.827 178.042 176.300 -0.142 0.000 1.163 110 R CA 1.633 57.602 56.100 -0.219 0.000 0.981 110 R CB -0.416 29.755 30.300 -0.214 0.000 0.878 110 R HN 0.253 nan 8.270 nan 0.000 0.454 111 L N 0.367 121.495 121.223 -0.159 0.000 2.610 111 L HA 0.106 4.446 4.340 -0.000 0.000 0.232 111 L C -0.001 176.739 176.870 -0.218 0.000 1.149 111 L CA -0.189 54.542 54.840 -0.182 0.000 0.872 111 L CB 0.063 41.971 42.059 -0.252 0.000 0.992 111 L HN 0.023 nan 8.230 nan 0.000 0.447 112 F N -0.742 119.119 119.950 -0.148 0.000 2.399 112 F HA 0.274 4.801 4.527 -0.000 0.000 0.334 112 F C 0.731 176.650 175.800 0.198 0.000 1.097 112 F CA -0.529 57.488 58.000 0.027 0.000 1.076 112 F CB 1.336 40.413 39.000 0.128 0.000 1.162 112 F HN -0.336 nan 8.300 nan 0.000 0.495 113 T N 3.343 118.047 114.554 0.250 0.000 2.771 113 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 113 T C -0.226 174.607 174.700 0.223 0.000 0.982 113 T CA -0.880 61.333 62.100 0.189 0.000 0.978 113 T CB 0.925 69.751 68.868 -0.069 0.000 0.930 113 T HN 0.405 nan 8.240 nan 0.000 0.447 114 K N 3.440 123.816 120.400 -0.039 0.000 2.412 114 K HA 0.114 4.434 4.320 -0.000 0.000 0.281 114 K C 0.570 177.031 176.600 -0.233 0.000 1.027 114 K CA -0.427 55.498 56.287 -0.602 0.000 0.989 114 K CB 0.300 32.511 32.500 -0.482 0.000 0.935 114 K HN 0.350 nan 8.250 nan 0.000 0.475 115 I N 1.784 122.195 120.570 -0.265 0.000 2.499 115 I HA 0.090 4.260 4.170 -0.000 0.000 0.243 115 I C 0.630 176.637 176.117 -0.183 0.000 1.085 115 I CA 0.903 62.102 61.300 -0.169 0.000 1.422 115 I CB -0.716 37.176 38.000 -0.179 0.000 1.165 115 I HN 0.697 nan 8.210 nan 0.000 0.440 116 D N -1.427 118.841 120.400 -0.220 0.000 2.694 116 D HA 0.194 4.834 4.640 -0.000 0.000 0.260 116 D C -1.056 175.114 176.300 -0.215 0.000 1.250 116 D CA -0.279 53.612 54.000 -0.182 0.000 0.763 116 D CB 1.561 42.274 40.800 -0.146 0.000 1.311 116 D HN -0.171 nan 8.370 nan 0.000 0.420 117 T N 1.632 116.081 114.554 -0.174 0.000 2.851 117 T HA 0.362 4.712 4.350 -0.000 0.000 0.298 117 T C 0.286 174.830 174.700 -0.259 0.000 0.977 117 T CA -0.394 61.590 62.100 -0.194 0.000 1.126 117 T CB 0.223 69.022 68.868 -0.114 0.000 0.916 117 T HN 0.145 nan 8.240 nan 0.000 0.529 118 I N 3.132 123.414 120.570 -0.479 0.000 2.325 118 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 118 I C 0.476 176.370 176.117 -0.372 0.000 1.019 118 I CA -0.858 60.095 61.300 -0.579 0.000 1.302 118 I CB 0.270 37.509 38.000 -1.268 0.000 1.401 118 I HN 0.653 nan 8.210 nan 0.000 0.485 119 A N 9.538 132.315 122.820 -0.071 0.000 2.355 119 A HA 0.870 5.189 4.320 -0.000 0.000 0.317 119 A C -2.569 175.189 177.584 0.290 0.000 1.094 119 A CA -1.371 50.720 52.037 0.089 0.000 0.764 119 A CB 1.447 20.482 19.000 0.058 0.000 1.230 119 A HN 0.499 nan 8.150 nan 0.000 0.448 120 P HA 0.237 nan 4.420 nan 0.000 0.279 120 P C -0.568 176.822 177.300 0.149 0.000 1.239 120 P CA -0.127 63.171 63.100 0.331 0.000 0.789 120 P CB 1.292 33.187 31.700 0.325 0.000 0.933 121 D N 0.670 121.115 120.400 0.075 0.000 2.103 121 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 121 D C 0.301 176.618 176.300 0.027 0.000 0.978 121 D CA 1.503 55.529 54.000 0.043 0.000 0.829 121 D CB 0.183 40.996 40.800 0.022 0.000 0.981 121 D HN 0.460 nan 8.370 nan 0.000 0.464 122 E N 0.746 120.948 120.200 0.004 0.000 2.109 122 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 122 E C -0.314 176.298 176.600 0.019 0.000 0.954 122 E CA -0.659 55.740 56.400 -0.002 0.000 0.779 122 E CB 2.140 31.828 29.700 -0.020 0.000 1.093 122 E HN 0.073 nan 8.360 nan 0.000 0.401 123 I N 2.088 122.678 120.570 0.034 0.000 2.519 123 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 123 I C 0.021 176.155 176.117 0.028 0.000 1.047 123 I CA 0.219 61.553 61.300 0.056 0.000 1.381 123 I CB 1.016 39.055 38.000 0.065 0.000 1.417 123 I HN 0.220 nan 8.210 nan 0.000 0.540 124 T N 7.172 121.754 114.554 0.047 0.000 2.728 124 T HA 0.477 4.827 4.350 -0.000 0.000 0.296 124 T C -0.136 174.605 174.700 0.068 0.000 0.940 124 T CA -0.491 61.625 62.100 0.026 0.000 1.013 124 T CB 0.482 69.357 68.868 0.013 0.000 0.912 124 T HN 0.489 nan 8.240 nan 0.000 0.484 125 V N 1.194 121.139 119.914 0.051 0.000 3.193 125 V HA 0.527 4.647 4.120 -0.000 0.000 0.320 125 V C 1.307 177.474 176.094 0.122 0.000 1.112 125 V CA -0.678 61.656 62.300 0.056 0.000 1.026 125 V CB 1.281 33.112 31.823 0.014 0.000 1.128 125 V HN 0.734 nan 8.190 nan 0.000 0.452 126 S N 1.624 117.349 115.700 0.042 0.000 2.381 126 S HA -0.229 4.241 4.470 -0.000 0.000 0.230 126 S C 1.886 176.567 174.600 0.135 0.000 1.052 126 S CA 2.320 60.528 58.200 0.013 0.000 1.068 126 S CB -0.757 62.404 63.200 -0.066 0.000 0.918 126 S HN 1.228 nan 8.310 nan 0.000 0.448 127 S N 1.552 117.306 115.700 0.089 0.000 2.481 127 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 127 S C 1.125 175.785 174.600 0.099 0.000 0.996 127 S CA 0.705 58.951 58.200 0.077 0.000 0.942 127 S CB -0.337 62.879 63.200 0.027 0.000 0.768 127 S HN 0.330 nan 8.310 nan 0.000 0.520 128 D N 1.297 121.758 120.400 0.102 0.000 2.218 128 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 128 D C 1.249 177.539 176.300 -0.018 0.000 0.976 128 D CA 0.818 54.829 54.000 0.019 0.000 0.853 128 D CB -0.325 40.434 40.800 -0.067 0.000 0.939 128 D HN 0.463 nan 8.370 nan 0.000 0.481 129 F N 1.109 121.051 119.950 -0.014 0.000 2.060 129 F HA -0.101 4.426 4.527 -0.000 0.000 0.295 129 F C 2.529 178.325 175.800 -0.006 0.000 1.120 129 F CA 0.660 58.651 58.000 -0.014 0.000 1.205 129 F CB -0.203 38.775 39.000 -0.036 0.000 0.986 129 F HN -0.204 nan 8.300 nan 0.000 0.470 130 E N 0.391 120.698 120.200 0.179 0.000 2.160 130 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 130 E C 1.882 178.517 176.600 0.059 0.000 0.991 130 E CA 1.088 57.543 56.400 0.092 0.000 0.810 130 E CB -0.534 29.205 29.700 0.064 0.000 0.742 130 E HN 0.294 nan 8.360 nan 0.000 0.466 131 A N 0.104 122.959 122.820 0.058 0.000 2.307 131 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 131 A C 0.127 177.734 177.584 0.038 0.000 1.228 131 A CA -0.029 52.037 52.037 0.049 0.000 0.857 131 A CB -0.319 18.718 19.000 0.061 0.000 0.897 131 A HN 0.187 nan 8.150 nan 0.000 0.495 132 R N -0.320 120.186 120.500 0.010 0.000 3.484 132 R HA -0.236 4.104 4.340 -0.000 0.000 0.260 132 R C -0.323 175.952 176.300 -0.042 0.000 1.053 132 R CA 1.070 57.148 56.100 -0.035 0.000 0.703 132 R CB -2.590 27.688 30.300 -0.036 0.000 1.089 132 R HN 0.852 nan 8.270 nan 0.000 0.459 133 H N -0.399 118.605 119.070 -0.110 0.000 2.562 133 H HA 0.394 4.950 4.556 -0.000 0.000 0.314 133 H C -0.385 174.859 175.328 -0.141 0.000 1.079 133 H CA -0.556 55.432 56.048 -0.101 0.000 1.349 133 H CB 1.019 30.736 29.762 -0.074 0.000 1.432 133 H HN -0.010 nan 8.280 nan 0.000 0.479 134 V N 6.441 126.282 119.914 -0.122 0.000 2.347 134 V HA 0.171 4.291 4.120 -0.000 0.000 0.280 134 V C -0.300 175.830 176.094 0.060 0.000 1.021 134 V CA -0.667 61.603 62.300 -0.049 0.000 0.847 134 V CB 1.142 32.902 31.823 -0.105 0.000 0.990 134 V HN 0.777 nan 8.190 nan 0.000 0.444 135 K N 4.887 125.355 120.400 0.113 0.000 2.296 135 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 135 K C -0.827 175.761 176.600 -0.020 0.000 1.088 135 K CA -0.426 55.918 56.287 0.095 0.000 0.980 135 K CB 1.013 33.546 32.500 0.054 0.000 1.430 135 K HN 0.450 nan 8.250 nan 0.000 0.441 136 L N 3.833 125.029 121.223 -0.044 0.000 2.257 136 L HA 0.253 4.593 4.340 -0.000 0.000 0.290 136 L C -0.536 176.233 176.870 -0.168 0.000 1.044 136 L CA -0.141 54.637 54.840 -0.104 0.000 0.810 136 L CB 0.467 42.489 42.059 -0.061 0.000 1.193 136 L HN 0.493 nan 8.230 nan 0.000 0.425 137 N N 3.874 122.352 118.700 -0.370 0.000 2.524 137 N HA 0.397 5.137 4.740 -0.000 0.000 0.283 137 N C -1.153 174.146 175.510 -0.352 0.000 1.142 137 N CA -0.373 52.395 53.050 -0.471 0.000 0.984 137 N CB 2.084 39.974 38.487 -0.994 0.000 1.155 137 N HN 0.306 nan 8.380 nan 0.000 0.467 138 V N 1.542 121.381 119.914 -0.125 0.000 2.443 138 V HA 0.313 4.433 4.120 -0.000 0.000 0.293 138 V C -0.300 175.881 176.094 0.144 0.000 1.021 138 V CA -0.693 61.633 62.300 0.044 0.000 0.848 138 V CB 1.716 33.574 31.823 0.058 0.000 0.998 138 V HN 0.522 nan 8.190 nan 0.000 0.424 139 E N 3.056 123.428 120.200 0.287 0.000 2.248 139 E HA 0.560 4.910 4.350 -0.000 0.000 0.267 139 E C -0.945 175.794 176.600 0.232 0.000 0.877 139 E CA -0.530 56.034 56.400 0.274 0.000 0.759 139 E CB 3.324 33.246 29.700 0.369 0.000 1.182 139 E HN 0.792 nan 8.360 nan 0.000 0.418 140 E N 2.181 122.485 120.200 0.173 0.000 2.222 140 E HA 0.440 4.789 4.350 -0.000 0.000 0.267 140 E C -0.800 175.853 176.600 0.088 0.000 0.884 140 E CA -0.735 55.764 56.400 0.165 0.000 0.764 140 E CB 1.171 30.999 29.700 0.212 0.000 1.169 140 E HN 0.157 nan 8.360 nan 0.000 0.413 141 R N 0.943 121.463 120.500 0.032 0.000 2.836 141 R HA 0.538 4.878 4.340 -0.000 0.000 0.269 141 R C -1.046 175.121 176.300 -0.221 0.000 1.010 141 R CA -0.818 55.233 56.100 -0.083 0.000 0.930 141 R CB 1.743 31.983 30.300 -0.102 0.000 1.218 141 R HN 0.705 nan 8.270 nan 0.000 0.473 142 S N -0.908 114.574 115.700 -0.363 0.000 2.595 142 S HA 0.777 5.247 4.470 -0.000 0.000 0.281 142 S C -1.021 173.265 174.600 -0.522 0.000 1.117 142 S CA -0.662 57.161 58.200 -0.628 0.000 0.873 142 S CB 2.076 64.564 63.200 -1.185 0.000 1.108 142 S HN 0.183 nan 8.310 nan 0.000 0.477 143 V N 0.893 120.458 119.914 -0.581 0.000 2.808 143 V HA 0.932 5.052 4.120 -0.000 0.000 0.308 143 V C 0.402 176.214 176.094 -0.470 0.000 1.099 143 V CA 0.417 62.385 62.300 -0.554 0.000 0.920 143 V CB 1.655 32.975 31.823 -0.838 0.000 1.014 143 V HN 1.531 nan 8.190 nan 0.000 0.425 144 G N 4.204 112.802 108.800 -0.337 0.000 2.451 144 G HA2 0.693 4.653 3.960 -0.000 0.000 0.292 144 G HA3 0.693 4.653 3.960 -0.000 0.000 0.292 144 G C -3.349 171.457 174.900 -0.156 0.000 1.427 144 G CA -0.600 44.352 45.100 -0.246 0.000 0.792 144 G HN 0.591 nan 8.290 nan 0.000 0.498 145 P HA 0.588 nan 4.420 nan 0.000 0.281 145 P C -0.560 176.672 177.300 -0.114 0.000 1.249 145 P CA -0.496 62.531 63.100 -0.121 0.000 0.810 145 P CB 1.462 33.110 31.700 -0.087 0.000 1.008 146 L N 1.358 122.496 121.223 -0.141 0.000 2.357 146 L HA 0.366 4.705 4.340 -0.000 0.000 0.273 146 L C 1.519 178.339 176.870 -0.085 0.000 1.080 146 L CA -0.192 54.581 54.840 -0.113 0.000 0.803 146 L CB 1.470 43.421 42.059 -0.179 0.000 1.174 146 L HN 0.590 nan 8.230 nan 0.000 0.443 147 T N -2.691 111.833 114.554 -0.049 0.000 2.980 147 T HA 0.226 4.576 4.350 -0.000 0.000 0.252 147 T C 0.923 175.602 174.700 -0.035 0.000 0.962 147 T CA -0.473 61.601 62.100 -0.044 0.000 0.932 147 T CB 0.354 69.205 68.868 -0.027 0.000 1.188 147 T HN 0.318 nan 8.240 nan 0.000 0.500 148 R N 1.279 121.773 120.500 -0.011 0.000 2.574 148 R HA 0.454 4.794 4.340 -0.000 0.000 0.266 148 R C 1.263 177.553 176.300 -0.017 0.000 1.157 148 R CA -0.573 55.537 56.100 0.017 0.000 1.187 148 R CB 0.616 30.956 30.300 0.067 0.000 1.179 148 R HN 0.120 nan 8.270 nan 0.000 0.600 149 K N -0.168 120.258 120.400 0.044 0.000 2.211 149 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 149 K C 0.693 177.136 176.600 -0.261 0.000 1.050 149 K CA 1.319 57.597 56.287 -0.014 0.000 0.945 149 K CB 0.153 32.798 32.500 0.242 0.000 0.732 149 K HN 0.676 nan 8.250 nan 0.000 0.451 150 G N -0.604 108.069 108.800 -0.212 0.000 2.663 150 G HA2 0.505 4.465 3.960 -0.000 0.000 0.299 150 G HA3 0.505 4.465 3.960 -0.000 0.000 0.299 150 G C -1.570 173.049 174.900 -0.468 0.000 1.372 150 G CA -0.792 43.731 45.100 -0.961 0.000 0.781 150 G HN 0.183 nan 8.290 nan 0.000 0.491 151 F N -2.199 117.251 119.950 -0.834 0.000 2.693 151 F HA 0.798 5.325 4.527 -0.000 0.000 0.309 151 F C -2.250 173.322 175.800 -0.381 0.000 1.129 151 F CA -2.023 55.760 58.000 -0.361 0.000 0.948 151 F CB 1.173 40.095 39.000 -0.130 0.000 1.315 151 F HN 0.502 nan 8.300 nan 0.000 0.447 152 Y N 1.800 122.253 120.300 0.255 0.000 2.446 152 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 152 Y C -0.800 175.360 175.900 0.433 0.000 0.984 152 Y CA -1.197 57.068 58.100 0.274 0.000 1.058 152 Y CB 1.844 40.559 38.460 0.426 0.000 1.220 152 Y HN 0.471 nan 8.280 nan 0.000 0.455 153 L N 2.324 123.801 121.223 0.424 0.000 2.360 153 L HA 0.836 5.176 4.340 -0.000 0.000 0.271 153 L C -0.108 176.769 176.870 0.011 0.000 1.057 153 L CA -0.840 54.124 54.840 0.207 0.000 0.803 153 L CB 1.271 43.312 42.059 -0.031 0.000 1.207 153 L HN 0.781 nan 8.230 nan 0.000 0.445 154 A N 1.542 124.259 122.820 -0.173 0.000 2.515 154 A HA 0.837 5.157 4.320 -0.000 0.000 0.298 154 A C -1.601 175.562 177.584 -0.701 0.000 1.059 154 A CA -0.424 51.391 52.037 -0.369 0.000 0.698 154 A CB 1.043 19.952 19.000 -0.152 0.000 1.289 154 A HN 0.361 nan 8.150 nan 0.000 0.404 155 F N 0.749 120.572 119.950 -0.211 0.000 2.467 155 F HA 0.563 5.090 4.527 -0.000 0.000 0.336 155 F C 0.461 176.114 175.800 -0.245 0.000 1.123 155 F CA -0.329 57.572 58.000 -0.165 0.000 0.964 155 F CB 2.074 40.853 39.000 -0.368 0.000 1.136 155 F HN 0.633 nan 8.300 nan 0.000 0.447 156 Q N 3.013 122.728 119.800 -0.142 0.000 2.325 156 Q HA 0.249 4.589 4.340 -0.000 0.000 0.262 156 Q C -1.510 174.526 176.000 0.060 0.000 0.968 156 Q CA -0.730 54.777 55.803 -0.494 0.000 0.877 156 Q CB 1.539 29.693 28.738 -0.973 0.000 1.253 156 Q HN 0.773 nan 8.270 nan 0.000 0.448 157 D N 3.598 124.057 120.400 0.098 0.000 2.198 157 D HA 0.231 4.871 4.640 -0.000 0.000 0.245 157 D C 0.265 176.530 176.300 -0.059 0.000 1.079 157 D CA -0.522 53.475 54.000 -0.005 0.000 0.854 157 D CB 0.802 41.363 40.800 -0.398 0.000 1.148 157 D HN 0.652 nan 8.370 nan 0.000 0.456 158 I N 0.671 121.230 120.570 -0.020 0.000 3.833 158 I HA 0.604 4.774 4.170 -0.000 0.000 0.328 158 I C 0.755 176.853 176.117 -0.032 0.000 1.554 158 I CA -0.519 60.776 61.300 -0.008 0.000 1.116 158 I CB 0.504 38.523 38.000 0.031 0.000 1.182 158 I HN 0.560 nan 8.210 nan 0.000 0.459 159 G N 0.936 109.688 108.800 -0.079 0.000 2.155 159 G HA2 0.086 4.046 3.960 -0.000 0.000 0.135 159 G HA3 0.086 4.046 3.960 -0.000 0.000 0.135 159 G C 0.077 174.921 174.900 -0.093 0.000 1.023 159 G CA -0.232 44.808 45.100 -0.100 0.000 0.688 159 G HN 0.840 nan 8.290 nan 0.000 0.499 160 A N -1.074 121.697 122.820 -0.081 0.000 2.298 160 A HA 0.808 5.128 4.320 -0.000 0.000 0.302 160 A C 0.592 178.139 177.584 -0.062 0.000 1.177 160 A CA 0.018 52.039 52.037 -0.027 0.000 0.912 160 A CB 1.394 20.429 19.000 0.058 0.000 1.331 160 A HN 1.548 nan 8.150 nan 0.000 0.504 161 c N 1.237 119.864 118.600 0.046 0.000 2.409 161 c HA 0.659 5.229 4.570 -0.000 0.000 0.297 161 c C -0.851 173.297 174.090 0.096 0.000 1.083 161 c CA -0.275 56.107 56.329 0.089 0.000 1.515 161 c CB -1.694 41.006 42.510 0.316 0.000 1.869 161 c HN 0.546 nan 8.230 nan 0.000 0.413 162 V N 4.660 124.568 119.914 -0.010 0.000 2.735 162 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 162 V C 0.168 176.294 176.094 0.054 0.000 1.061 162 V CA -0.404 61.910 62.300 0.024 0.000 0.913 162 V CB 1.773 33.513 31.823 -0.138 0.000 1.005 162 V HN 0.921 nan 8.190 nan 0.000 0.428 163 A N 4.167 127.066 122.820 0.131 0.000 2.319 163 A HA 0.831 5.151 4.320 -0.000 0.000 0.310 163 A C -1.244 176.441 177.584 0.168 0.000 1.152 163 A CA -0.489 51.633 52.037 0.143 0.000 0.783 163 A CB 1.225 20.292 19.000 0.111 0.000 1.184 163 A HN 0.847 nan 8.150 nan 0.000 0.474 164 L N 4.096 125.396 121.223 0.129 0.000 2.262 164 L HA 0.456 4.796 4.340 -0.000 0.000 0.288 164 L C 0.087 176.985 176.870 0.046 0.000 1.035 164 L CA -0.082 54.782 54.840 0.040 0.000 0.820 164 L CB 0.527 42.444 42.059 -0.238 0.000 1.204 164 L HN 0.749 nan 8.230 nan 0.000 0.424 165 L N 2.109 123.419 121.223 0.145 0.000 2.470 165 L HA 0.323 4.663 4.340 -0.000 0.000 0.219 165 L C 0.616 177.686 176.870 0.332 0.000 1.071 165 L CA 0.317 55.291 54.840 0.224 0.000 0.850 165 L CB 0.167 42.326 42.059 0.167 0.000 1.040 165 L HN 0.656 nan 8.230 nan 0.000 0.475 166 S N -0.240 115.620 115.700 0.267 0.000 2.540 166 S HA 0.657 5.127 4.470 -0.000 0.000 0.275 166 S C -1.093 173.678 174.600 0.285 0.000 1.123 166 S CA -0.382 58.012 58.200 0.322 0.000 0.907 166 S CB 2.285 65.633 63.200 0.246 0.000 1.081 166 S HN -0.146 nan 8.310 nan 0.000 0.476 167 V N 4.901 125.036 119.914 0.368 0.000 2.532 167 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 167 V C -0.367 175.974 176.094 0.411 0.000 1.036 167 V CA -0.636 61.899 62.300 0.392 0.000 0.876 167 V CB 1.575 33.686 31.823 0.481 0.000 1.012 167 V HN 0.835 nan 8.190 nan 0.000 0.432 168 R N 3.391 124.108 120.500 0.362 0.000 2.439 168 R HA 0.805 5.145 4.340 -0.000 0.000 0.310 168 R C -1.567 174.959 176.300 0.378 0.000 0.955 168 R CA -0.382 55.929 56.100 0.352 0.000 0.853 168 R CB 1.999 32.486 30.300 0.311 0.000 1.171 168 R HN 0.537 nan 8.270 nan 0.000 0.449 169 V N 5.915 126.046 119.914 0.361 0.000 2.448 169 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 169 V C -0.958 175.347 176.094 0.352 0.000 1.025 169 V CA -0.720 61.764 62.300 0.308 0.000 0.859 169 V CB 1.085 33.108 31.823 0.333 0.000 0.988 169 V HN 0.774 nan 8.190 nan 0.000 0.431 170 Y N 3.868 124.299 120.300 0.219 0.000 2.644 170 Y HA 0.868 5.418 4.550 -0.000 0.000 0.338 170 Y C -1.115 174.936 175.900 0.252 0.000 1.119 170 Y CA -1.796 56.392 58.100 0.147 0.000 1.060 170 Y CB 1.549 40.029 38.460 0.033 0.000 1.294 170 Y HN 0.661 nan 8.280 nan 0.000 0.472 171 Y N -0.734 119.719 120.300 0.255 0.000 2.602 171 Y HA 0.804 5.354 4.550 -0.000 0.000 0.342 171 Y C -1.434 174.591 175.900 0.208 0.000 1.029 171 Y CA -2.076 56.138 58.100 0.190 0.000 1.080 171 Y CB 1.759 40.291 38.460 0.119 0.000 1.284 171 Y HN 0.595 nan 8.280 nan 0.000 0.485 172 K N 1.750 122.375 120.400 0.375 0.000 2.206 172 K HA 0.317 4.637 4.320 -0.000 0.000 0.264 172 K C -1.167 175.604 176.600 0.285 0.000 0.967 172 K CA -1.019 55.379 56.287 0.185 0.000 0.844 172 K CB 1.791 34.325 32.500 0.056 0.000 1.099 172 K HN 0.625 nan 8.250 nan 0.000 0.441 173 K N 3.828 124.327 120.400 0.165 0.000 2.266 173 K HA 0.163 4.483 4.320 -0.000 0.000 0.274 173 K C -0.656 176.002 176.600 0.096 0.000 1.090 173 K CA -0.334 56.057 56.287 0.174 0.000 0.925 173 K CB -0.074 32.508 32.500 0.136 0.000 1.225 173 K HN 0.784 nan 8.250 nan 0.000 0.458 174 C N 0.000 119.356 119.300 0.094 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.053 59.018 0.059 0.000 1.963 174 C CB 0.000 27.769 27.740 0.049 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568