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 1n0t_1_C DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.702 174.700 0.004 0.000 1.109 5 T CA 0.000 62.119 62.100 0.032 0.000 1.349 5 T CB 0.000 68.882 68.868 0.023 0.000 0.612 6 V N 3.408 123.323 119.914 0.001 0.000 2.521 6 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 6 V C 0.535 176.628 176.094 -0.000 0.000 1.034 6 V CA -0.282 61.957 62.300 -0.101 0.000 1.045 6 V CB 1.105 32.696 31.823 -0.387 0.000 0.974 6 V HN 0.713 nan 8.190 nan 0.000 0.480 7 V N 6.765 126.657 119.914 -0.037 0.000 2.348 7 V HA 0.244 4.364 4.120 -0.000 0.000 0.270 7 V C 0.127 176.212 176.094 -0.015 0.000 1.037 7 V CA -0.298 61.998 62.300 -0.007 0.000 0.872 7 V CB 1.360 33.170 31.823 -0.022 0.000 1.002 7 V HN 0.621 nan 8.190 nan 0.000 0.464 8 V N 4.278 124.212 119.914 0.033 0.000 2.439 8 V HA 0.408 4.528 4.120 -0.000 0.000 0.282 8 V C 0.458 176.536 176.094 -0.026 0.000 1.039 8 V CA -0.205 62.100 62.300 0.009 0.000 0.913 8 V CB 1.848 33.715 31.823 0.073 0.000 0.983 8 V HN 0.867 nan 8.190 nan 0.000 0.460 9 T N 3.521 118.040 114.554 -0.059 0.000 2.794 9 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 9 T C -0.329 174.306 174.700 -0.108 0.000 0.987 9 T CA -0.027 62.024 62.100 -0.082 0.000 0.993 9 T CB 1.311 70.129 68.868 -0.082 0.000 0.939 9 T HN 0.950 nan 8.240 nan 0.000 0.449 10 T N 3.639 118.106 114.554 -0.144 0.000 2.681 10 T HA 0.733 5.083 4.350 -0.000 0.000 0.296 10 T C -1.687 172.880 174.700 -0.222 0.000 1.157 10 T CA -0.662 61.332 62.100 -0.177 0.000 1.025 10 T CB 1.221 69.985 68.868 -0.175 0.000 1.441 10 T HN 0.683 nan 8.240 nan 0.000 0.504 11 I N 1.311 121.735 120.570 -0.242 0.000 2.802 11 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 11 I C -1.275 174.738 176.117 -0.173 0.000 1.176 11 I CA -1.286 59.865 61.300 -0.248 0.000 1.025 11 I CB 1.766 39.519 38.000 -0.412 0.000 1.243 11 I HN 0.584 nan 8.210 nan 0.000 0.424 12 L N 5.900 127.048 121.223 -0.125 0.000 2.385 12 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 12 L C -0.579 176.283 176.870 -0.014 0.000 1.106 12 L CA 0.371 55.173 54.840 -0.063 0.000 0.856 12 L CB 0.188 42.230 42.059 -0.027 0.000 1.186 12 L HN 0.512 nan 8.230 nan 0.000 0.453 13 E N 1.996 122.207 120.200 0.018 0.000 2.343 13 E HA 0.284 4.634 4.350 -0.000 0.000 0.286 13 E C -1.329 175.308 176.600 0.062 0.000 0.915 13 E CA -0.369 56.083 56.400 0.085 0.000 0.784 13 E CB 1.674 31.467 29.700 0.155 0.000 1.251 13 E HN 0.394 nan 8.360 nan 0.000 0.407 14 S N 5.305 120.969 115.700 -0.060 0.000 2.548 14 S HA 0.332 4.801 4.470 -0.000 0.000 0.277 14 S C -1.964 172.138 174.600 -0.830 0.000 1.315 14 S CA -0.871 57.122 58.200 -0.345 0.000 1.050 14 S CB 1.057 64.124 63.200 -0.222 0.000 0.918 14 S HN 0.469 nan 8.310 nan 0.000 0.497 15 P HA 0.233 nan 4.420 nan 0.000 0.257 15 P C -0.254 176.521 177.300 -0.875 0.000 1.737 15 P CA -0.161 62.341 63.100 -0.998 0.000 1.130 15 P CB -0.039 31.031 31.700 -1.051 0.000 1.572 16 Y N 0.031 120.099 120.300 -0.387 0.000 2.176 16 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 16 Y C 1.415 177.154 175.900 -0.268 0.000 1.122 16 Y CA 0.990 58.956 58.100 -0.223 0.000 1.128 16 Y CB -0.213 38.191 38.460 -0.093 0.000 1.005 16 Y HN -0.240 nan 8.280 nan 0.000 0.509 17 V N 1.360 121.238 119.914 -0.060 0.000 2.612 17 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 17 V C -0.742 175.317 176.094 -0.059 0.000 1.059 17 V CA -0.902 61.337 62.300 -0.102 0.000 0.886 17 V CB 1.641 33.383 31.823 -0.135 0.000 1.007 17 V HN 0.113 nan 8.190 nan 0.000 0.426 18 M N 4.579 124.174 119.600 -0.009 0.000 2.484 18 M HA 0.610 5.090 4.480 -0.000 0.000 0.289 18 M C -0.865 175.522 176.300 0.144 0.000 1.206 18 M CA -0.547 54.782 55.300 0.049 0.000 0.892 18 M CB 2.762 35.359 32.600 -0.005 0.000 1.712 18 M HN 0.393 nan 8.290 nan 0.000 0.462 19 M N 2.327 121.989 119.600 0.104 0.000 2.188 19 M HA 0.292 4.772 4.480 -0.000 0.000 0.354 19 M C -0.173 176.167 176.300 0.067 0.000 1.342 19 M CA -0.102 55.186 55.300 -0.020 0.000 1.117 19 M CB 0.435 32.867 32.600 -0.281 0.000 1.670 19 M HN 0.545 nan 8.290 nan 0.000 0.466 20 K N 2.329 122.775 120.400 0.076 0.000 2.440 20 K HA 0.001 4.321 4.320 -0.000 0.000 0.270 20 K C 0.867 177.564 176.600 0.161 0.000 0.980 20 K CA 0.103 56.460 56.287 0.117 0.000 0.953 20 K CB 0.735 33.288 32.500 0.088 0.000 0.925 20 K HN 0.548 nan 8.250 nan 0.000 0.497 21 K N 1.354 121.818 120.400 0.107 0.000 2.113 21 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 21 K C 1.097 177.689 176.600 -0.012 0.000 1.047 21 K CA 1.662 57.990 56.287 0.069 0.000 0.928 21 K CB -0.102 32.425 32.500 0.044 0.000 0.716 21 K HN 0.608 nan 8.250 nan 0.000 0.446 22 N N 0.631 119.319 118.700 -0.019 0.000 2.320 22 N HA -0.048 4.692 4.740 -0.000 0.000 0.237 22 N C 0.849 176.295 175.510 -0.107 0.000 1.129 22 N CA 0.057 53.056 53.050 -0.086 0.000 0.854 22 N CB -0.306 38.157 38.487 -0.040 0.000 1.083 22 N HN 0.390 nan 8.380 nan 0.000 0.504 23 H N 1.144 120.184 119.070 -0.050 0.000 2.426 23 H HA -0.177 4.378 4.556 -0.000 0.000 0.298 23 H C 1.565 176.841 175.328 -0.086 0.000 1.107 23 H CA 1.944 57.936 56.048 -0.094 0.000 1.298 23 H CB -0.357 29.320 29.762 -0.141 0.000 1.377 23 H HN 0.573 nan 8.280 nan 0.000 0.519 24 E N 0.676 120.643 120.200 -0.387 0.000 2.267 24 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 24 E C 1.641 178.194 176.600 -0.078 0.000 0.998 24 E CA 1.489 57.787 56.400 -0.170 0.000 0.830 24 E CB -0.283 29.273 29.700 -0.239 0.000 0.751 24 E HN 0.631 nan 8.360 nan 0.000 0.491 25 M N 0.663 120.215 119.600 -0.081 0.000 2.428 25 M HA 0.248 4.728 4.480 -0.000 0.000 0.239 25 M C 0.280 176.563 176.300 -0.028 0.000 1.121 25 M CA 0.160 55.432 55.300 -0.047 0.000 1.019 25 M CB 0.334 32.906 32.600 -0.047 0.000 1.485 25 M HN 0.052 nan 8.290 nan 0.000 0.484 26 L N -0.338 120.871 121.223 -0.024 0.000 2.331 26 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 26 L C -0.149 176.705 176.870 -0.027 0.000 1.015 26 L CA -0.661 54.166 54.840 -0.021 0.000 0.807 26 L CB 1.487 43.533 42.059 -0.022 0.000 1.293 26 L HN 0.000 nan 8.230 nan 0.000 0.451 27 E N -0.990 119.191 120.200 -0.031 0.000 2.393 27 E HA 0.504 4.854 4.350 -0.000 0.000 0.273 27 E C -0.003 176.577 176.600 -0.033 0.000 0.918 27 E CA 0.047 56.429 56.400 -0.030 0.000 0.773 27 E CB 2.073 31.762 29.700 -0.018 0.000 1.275 27 E HN 0.719 nan 8.360 nan 0.000 0.451 28 G N 2.628 111.415 108.800 -0.021 0.000 2.627 28 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.312 28 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.312 28 G C 0.621 175.543 174.900 0.037 0.000 1.299 28 G CA 0.793 45.896 45.100 0.005 0.000 0.989 28 G HN 0.825 nan 8.290 nan 0.000 0.547 29 N N 0.510 119.236 118.700 0.045 0.000 2.272 29 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 29 N C 2.028 177.608 175.510 0.116 0.000 1.014 29 N CA 1.103 54.229 53.050 0.126 0.000 0.870 29 N CB -0.087 38.396 38.487 -0.006 0.000 0.975 29 N HN 0.647 nan 8.380 nan 0.000 0.433 30 E N 1.183 121.399 120.200 0.027 0.000 2.333 30 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 30 E C 1.582 178.162 176.600 -0.035 0.000 1.007 30 E CA 0.499 56.908 56.400 0.015 0.000 0.845 30 E CB 0.171 29.872 29.700 0.002 0.000 0.766 30 E HN 0.345 nan 8.360 nan 0.000 0.507 31 R N -0.724 119.678 120.500 -0.164 0.000 2.189 31 R HA -0.085 4.255 4.340 -0.000 0.000 0.223 31 R C 0.104 176.139 176.300 -0.442 0.000 1.092 31 R CA 0.776 56.659 56.100 -0.362 0.000 0.989 31 R CB 0.041 29.936 30.300 -0.676 0.000 0.876 31 R HN 0.102 nan 8.270 nan 0.000 0.457 32 Y N 0.336 120.647 120.300 0.018 0.000 2.457 32 Y HA 0.288 4.837 4.550 -0.000 0.000 0.333 32 Y C 0.226 176.135 175.900 0.016 0.000 1.119 32 Y CA -1.329 56.771 58.100 0.000 0.000 1.143 32 Y CB 1.218 39.665 38.460 -0.021 0.000 1.230 32 Y HN -0.005 nan 8.280 nan 0.000 0.469 33 E N 0.231 120.522 120.200 0.151 0.000 2.429 33 E HA 0.843 5.193 4.350 -0.000 0.000 0.276 33 E C -0.682 175.762 176.600 -0.261 0.000 0.953 33 E CA -1.195 55.247 56.400 0.070 0.000 0.787 33 E CB 2.672 32.502 29.700 0.215 0.000 1.307 33 E HN 0.894 nan 8.360 nan 0.000 0.458 34 G N 0.038 108.403 108.800 -0.725 0.000 2.361 34 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.331 34 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.331 34 G C -0.665 173.481 174.900 -1.257 0.000 1.324 34 G CA -0.297 43.869 45.100 -1.557 0.000 0.984 34 G HN 0.608 nan 8.290 nan 0.000 0.586 35 Y N -0.057 119.452 120.300 -1.317 0.000 2.145 35 Y HA -0.076 4.473 4.550 -0.000 0.000 0.286 35 Y C 2.963 178.779 175.900 -0.140 0.000 1.145 35 Y CA 3.052 60.874 58.100 -0.462 0.000 1.148 35 Y CB -0.412 38.014 38.460 -0.057 0.000 0.981 35 Y HN 0.549 nan 8.280 nan 0.000 0.507 36 C N -1.050 118.340 119.300 0.151 0.000 2.446 36 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 36 C C 2.767 177.713 174.990 -0.073 0.000 1.366 36 C CA 0.753 59.811 59.018 0.066 0.000 1.763 36 C CB -1.092 26.719 27.740 0.118 0.000 1.929 36 C HN 0.488 nan 8.230 nan 0.000 0.509 37 V N 1.263 121.126 119.914 -0.085 0.000 2.358 37 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 37 V C 2.082 178.176 176.094 -0.002 0.000 1.047 37 V CA 2.136 64.425 62.300 -0.019 0.000 1.035 37 V CB -0.582 31.245 31.823 0.006 0.000 0.658 37 V HN 0.455 nan 8.190 nan 0.000 0.452 38 D N -0.099 120.284 120.400 -0.027 0.000 2.117 38 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 38 D C 1.946 178.181 176.300 -0.107 0.000 0.982 38 D CA 0.953 54.954 54.000 0.002 0.000 0.828 38 D CB -0.326 40.527 40.800 0.090 0.000 0.967 38 D HN 0.320 nan 8.370 nan 0.000 0.464 39 L N 1.125 122.209 121.223 -0.231 0.000 2.046 39 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 39 L C 2.089 178.815 176.870 -0.240 0.000 1.077 39 L CA 1.760 56.427 54.840 -0.289 0.000 0.747 39 L CB -0.900 40.915 42.059 -0.407 0.000 0.896 39 L HN -0.022 nan 8.230 nan 0.000 0.432 40 A N -0.418 122.271 122.820 -0.218 0.000 1.908 40 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 40 A C 2.475 179.830 177.584 -0.382 0.000 1.181 40 A CA 2.054 53.905 52.037 -0.311 0.000 0.627 40 A CB -1.240 17.611 19.000 -0.249 0.000 0.818 40 A HN 0.601 nan 8.150 nan 0.000 0.445 41 A N -0.493 122.244 122.820 -0.139 0.000 1.877 41 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 41 A C 1.970 179.504 177.584 -0.084 0.000 1.186 41 A CA 1.770 53.800 52.037 -0.012 0.000 0.620 41 A CB -0.464 18.589 19.000 0.089 0.000 0.822 41 A HN 0.467 nan 8.150 nan 0.000 0.443 42 E N 0.010 120.152 120.200 -0.097 0.000 2.051 42 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 42 E C 2.100 178.625 176.600 -0.126 0.000 0.991 42 E CA 1.012 57.367 56.400 -0.074 0.000 0.799 42 E CB -0.434 29.193 29.700 -0.121 0.000 0.748 42 E HN 0.566 nan 8.360 nan 0.000 0.449 43 I N 1.205 121.640 120.570 -0.225 0.000 2.127 43 I HA -0.238 3.932 4.170 -0.000 0.000 0.241 43 I C 2.476 178.364 176.117 -0.382 0.000 1.075 43 I CA 1.239 62.395 61.300 -0.241 0.000 1.334 43 I CB -1.568 36.316 38.000 -0.194 0.000 1.040 43 I HN -0.038 nan 8.210 nan 0.000 0.405 44 A N 0.798 123.242 122.820 -0.626 0.000 1.908 44 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 44 A C 2.473 179.704 177.584 -0.589 0.000 1.181 44 A CA 2.214 53.579 52.037 -1.121 0.000 0.627 44 A CB -0.656 17.898 19.000 -0.743 0.000 0.818 44 A HN 0.436 nan 8.150 nan 0.000 0.445 45 K N -1.310 118.946 120.400 -0.240 0.000 1.978 45 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 45 K C 2.010 178.561 176.600 -0.082 0.000 1.049 45 K CA 2.012 58.240 56.287 -0.098 0.000 0.939 45 K CB -0.379 32.124 32.500 0.005 0.000 0.721 45 K HN 0.572 nan 8.250 nan 0.000 0.441 46 H N -0.248 118.729 119.070 -0.156 0.000 2.319 46 H HA -0.127 4.428 4.556 -0.000 0.000 0.299 46 H C 2.216 177.484 175.328 -0.100 0.000 1.092 46 H CA 1.916 57.903 56.048 -0.102 0.000 1.302 46 H CB -0.555 29.160 29.762 -0.078 0.000 1.373 46 H HN 0.296 nan 8.280 nan 0.000 0.497 47 C N -0.157 119.128 119.300 -0.024 0.000 2.472 47 C HA 0.211 4.671 4.460 -0.000 0.000 0.278 47 C C 1.576 176.558 174.990 -0.012 0.000 1.447 47 C CA 0.711 59.730 59.018 0.002 0.000 1.773 47 C CB -1.224 26.562 27.740 0.078 0.000 1.793 47 C HN 0.884 nan 8.230 nan 0.000 0.544 48 G N 1.569 110.287 108.800 -0.137 0.000 2.351 48 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.297 48 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.297 48 G C -0.403 174.529 174.900 0.052 0.000 1.054 48 G CA 0.538 45.601 45.100 -0.061 0.000 1.123 48 G HN 0.791 nan 8.290 nan 0.000 0.512 49 F N -2.075 117.915 119.950 0.066 0.000 2.643 49 F HA 0.875 5.402 4.527 -0.000 0.000 0.314 49 F C -0.307 175.581 175.800 0.146 0.000 1.096 49 F CA -2.638 55.409 58.000 0.079 0.000 0.953 49 F CB 1.115 40.151 39.000 0.061 0.000 1.345 49 F HN 0.061 nan 8.300 nan 0.000 0.468 50 K N 1.180 121.886 120.400 0.511 0.000 2.110 50 K HA 0.565 4.885 4.320 -0.000 0.000 0.263 50 K C -1.635 175.282 176.600 0.528 0.000 0.975 50 K CA -0.754 55.765 56.287 0.386 0.000 0.895 50 K CB 1.811 34.407 32.500 0.160 0.000 1.060 50 K HN 0.803 nan 8.250 nan 0.000 0.448 51 Y N -1.396 119.044 120.300 0.233 0.000 2.625 51 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 51 Y C -1.381 174.578 175.900 0.098 0.000 1.123 51 Y CA -1.471 56.735 58.100 0.177 0.000 1.046 51 Y CB 1.371 40.006 38.460 0.292 0.000 1.299 51 Y HN 0.412 nan 8.280 nan 0.000 0.464 52 K N 2.393 122.852 120.400 0.097 0.000 2.471 52 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 52 K C -1.909 174.755 176.600 0.107 0.000 0.938 52 K CA -0.632 55.662 56.287 0.011 0.000 0.796 52 K CB 1.339 33.843 32.500 0.006 0.000 1.161 52 K HN 0.889 nan 8.250 nan 0.000 0.425 53 L N 4.371 125.654 121.223 0.100 0.000 2.315 53 L HA 0.275 4.615 4.340 -0.000 0.000 0.283 53 L C 0.248 177.108 176.870 -0.017 0.000 1.089 53 L CA -0.337 54.535 54.840 0.053 0.000 0.833 53 L CB 0.941 43.004 42.059 0.007 0.000 1.170 53 L HN 0.753 nan 8.230 nan 0.000 0.442 54 T N 0.957 115.482 114.554 -0.048 0.000 2.856 54 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 54 T C -0.276 174.359 174.700 -0.108 0.000 1.008 54 T CA -0.884 61.185 62.100 -0.051 0.000 0.997 54 T CB 1.985 70.838 68.868 -0.024 0.000 0.992 54 T HN 0.153 nan 8.240 nan 0.000 0.454 55 I N 3.157 123.667 120.570 -0.101 0.000 2.325 55 I HA 0.239 4.408 4.170 -0.000 0.000 0.291 55 I C 0.932 176.997 176.117 -0.087 0.000 1.019 55 I CA -1.162 60.064 61.300 -0.123 0.000 1.302 55 I CB 1.092 39.031 38.000 -0.102 0.000 1.401 55 I HN 0.634 nan 8.210 nan 0.000 0.485 56 V N 7.621 127.470 119.914 -0.109 0.000 2.584 56 V HA 0.017 4.137 4.120 -0.000 0.000 0.303 56 V C 1.627 177.685 176.094 -0.059 0.000 1.035 56 V CA 0.979 63.228 62.300 -0.085 0.000 1.172 56 V CB 0.984 32.736 31.823 -0.119 0.000 0.896 56 V HN 1.042 nan 8.190 nan 0.000 0.486 57 G N 4.997 113.778 108.800 -0.032 0.000 2.440 57 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 57 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 57 G C 0.924 175.816 174.900 -0.014 0.000 1.154 57 G CA 0.915 46.005 45.100 -0.018 0.000 0.767 57 G HN 1.001 nan 8.290 nan 0.000 0.552 58 D N -0.472 119.922 120.400 -0.010 0.000 2.340 58 D HA 0.204 4.844 4.640 -0.000 0.000 0.220 58 D C 1.713 178.010 176.300 -0.006 0.000 1.039 58 D CA 0.562 54.562 54.000 0.000 0.000 0.866 58 D CB -0.703 40.108 40.800 0.018 0.000 0.913 58 D HN 0.512 nan 8.370 nan 0.000 0.523 59 G N 0.281 109.059 108.800 -0.037 0.000 2.203 59 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.263 59 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.263 59 G C 0.063 174.936 174.900 -0.046 0.000 1.012 59 G CA 0.380 45.448 45.100 -0.053 0.000 0.749 59 G HN 0.372 nan 8.290 nan 0.000 0.512 60 K N -1.437 118.937 120.400 -0.042 0.000 2.221 60 K HA 0.613 4.933 4.320 -0.000 0.000 0.243 60 K C 0.617 177.181 176.600 -0.059 0.000 0.968 60 K CA -0.989 55.315 56.287 0.029 0.000 0.846 60 K CB 1.018 33.568 32.500 0.083 0.000 1.141 60 K HN 0.044 nan 8.250 nan 0.000 0.434 61 Y N 0.008 120.331 120.300 0.040 0.000 2.230 61 Y HA 0.161 4.710 4.550 -0.000 0.000 0.294 61 Y C 1.147 177.096 175.900 0.082 0.000 1.120 61 Y CA 1.039 59.160 58.100 0.034 0.000 1.129 61 Y CB 0.564 39.036 38.460 0.020 0.000 1.040 61 Y HN 0.790 nan 8.280 nan 0.000 0.519 62 G N -0.519 108.458 108.800 0.294 0.000 2.110 62 G HA2 0.497 4.457 3.960 -0.000 0.000 0.218 62 G HA3 0.497 4.457 3.960 -0.000 0.000 0.218 62 G C -1.702 173.456 174.900 0.430 0.000 2.460 62 G CA -0.254 45.045 45.100 0.332 0.000 0.838 62 G HN 0.370 nan 8.290 nan 0.000 0.534 63 A N 2.477 125.508 122.820 0.351 0.000 2.475 63 A HA 0.925 5.245 4.320 -0.000 0.000 0.301 63 A C -0.218 177.249 177.584 -0.196 0.000 1.059 63 A CA -0.878 51.239 52.037 0.133 0.000 0.710 63 A CB 1.801 20.839 19.000 0.064 0.000 1.288 63 A HN 0.773 nan 8.150 nan 0.000 0.408 64 R N 1.384 121.446 120.500 -0.729 0.000 2.229 64 R HA 0.279 4.618 4.340 -0.000 0.000 0.328 64 R C -1.041 174.982 176.300 -0.462 0.000 1.009 64 R CA -0.416 55.072 56.100 -1.018 0.000 0.864 64 R CB 0.648 29.947 30.300 -1.669 0.000 1.085 64 R HN 0.857 nan 8.270 nan 0.000 0.453 65 D N 3.177 123.397 120.400 -0.300 0.000 2.450 65 D HA 0.020 4.660 4.640 -0.000 0.000 0.247 65 D C 1.060 177.261 176.300 -0.165 0.000 1.162 65 D CA 0.427 54.325 54.000 -0.169 0.000 0.879 65 D CB 1.328 42.065 40.800 -0.105 0.000 1.163 65 D HN 0.593 nan 8.370 nan 0.000 0.472 66 A N 4.055 126.800 122.820 -0.124 0.000 1.940 66 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 66 A C 1.697 179.236 177.584 -0.075 0.000 1.176 66 A CA 1.521 53.498 52.037 -0.099 0.000 0.631 66 A CB -0.254 18.704 19.000 -0.071 0.000 0.814 66 A HN 0.694 nan 8.150 nan 0.000 0.446 67 D N -0.723 119.639 120.400 -0.063 0.000 2.154 67 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 67 D C 2.334 178.607 176.300 -0.045 0.000 0.977 67 D CA 2.296 56.268 54.000 -0.046 0.000 0.869 67 D CB -0.919 39.859 40.800 -0.037 0.000 1.022 67 D HN 0.570 nan 8.370 nan 0.000 0.461 68 T N -1.398 113.125 114.554 -0.051 0.000 3.023 68 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 68 T C 0.937 175.609 174.700 -0.047 0.000 1.093 68 T CA 0.466 62.540 62.100 -0.042 0.000 1.129 68 T CB 0.001 68.844 68.868 -0.041 0.000 0.899 68 T HN 0.123 nan 8.240 nan 0.000 0.491 69 K N 0.445 120.793 120.400 -0.087 0.000 3.160 69 K HA -0.122 4.198 4.320 -0.000 0.000 0.280 69 K C -0.471 176.066 176.600 -0.105 0.000 1.154 69 K CA 0.401 56.612 56.287 -0.125 0.000 0.822 69 K CB -2.050 30.414 32.500 -0.059 0.000 1.239 69 K HN 0.556 nan 8.250 nan 0.000 0.489 70 I N 0.460 120.986 120.570 -0.073 0.000 2.385 70 I HA 0.194 4.364 4.170 -0.000 0.000 0.294 70 I C 0.471 176.609 176.117 0.035 0.000 0.988 70 I CA -0.621 60.722 61.300 0.072 0.000 1.265 70 I CB 0.595 38.612 38.000 0.029 0.000 1.388 70 I HN 0.003 nan 8.210 nan 0.000 0.480 71 W N 5.881 127.353 121.300 0.286 0.000 2.316 71 W HA 0.220 4.880 4.660 0.000 0.000 0.311 71 W C 0.419 177.061 176.519 0.204 0.000 1.217 71 W CA -0.206 57.245 57.345 0.177 0.000 1.199 71 W CB 0.599 30.087 29.460 0.047 0.000 1.202 71 W HN 0.500 nan 8.180 nan 0.000 0.528 72 N N 1.716 120.610 118.700 0.324 0.000 2.643 72 N HA 0.770 5.510 4.740 -0.000 0.000 0.305 72 N C 0.672 176.307 175.510 0.209 0.000 1.283 72 N CA 0.109 53.290 53.050 0.219 0.000 0.946 72 N CB -0.176 38.387 38.487 0.127 0.000 1.149 72 N HN 0.682 nan 8.380 nan 0.000 0.600 73 G N -0.781 108.092 108.800 0.122 0.000 2.601 73 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 73 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 73 G C 0.642 175.561 174.900 0.031 0.000 1.289 73 G CA 0.576 45.712 45.100 0.061 0.000 0.920 73 G HN 0.672 nan 8.290 nan 0.000 0.571 74 M N -0.577 119.005 119.600 -0.031 0.000 2.213 74 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 74 M C 2.759 179.020 176.300 -0.065 0.000 1.062 74 M CA 1.774 57.036 55.300 -0.063 0.000 1.105 74 M CB -0.467 32.069 32.600 -0.106 0.000 1.385 74 M HN 0.362 nan 8.290 nan 0.000 0.417 75 V N 0.322 120.214 119.914 -0.037 0.000 2.295 75 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 75 V C 2.594 178.585 176.094 -0.172 0.000 1.049 75 V CA 2.243 64.451 62.300 -0.154 0.000 1.024 75 V CB -1.620 30.120 31.823 -0.139 0.000 0.648 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.328 108.488 108.800 0.027 0.000 2.440 76 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 76 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 76 G C 1.442 176.372 174.900 0.050 0.000 1.154 76 G CA 0.768 45.932 45.100 0.106 0.000 0.767 76 G HN 0.494 nan 8.290 nan 0.000 0.552 77 E N 0.429 120.648 120.200 0.032 0.000 2.118 77 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 77 E C 2.659 179.226 176.600 -0.056 0.000 0.992 77 E CA 0.642 57.050 56.400 0.014 0.000 0.804 77 E CB -0.287 29.401 29.700 -0.019 0.000 0.741 77 E HN 0.485 nan 8.360 nan 0.000 0.458 78 L N -0.018 121.122 121.223 -0.140 0.000 2.068 78 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 78 L C 2.583 179.305 176.870 -0.247 0.000 1.076 78 L CA 0.483 55.210 54.840 -0.189 0.000 0.753 78 L CB -0.529 41.386 42.059 -0.240 0.000 0.910 78 L HN -0.056 nan 8.230 nan 0.000 0.439 79 V N -0.752 118.927 119.914 -0.392 0.000 2.332 79 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 79 V C 1.790 177.587 176.094 -0.495 0.000 1.055 79 V CA 1.799 63.768 62.300 -0.552 0.000 1.038 79 V CB -0.630 30.668 31.823 -0.875 0.000 0.651 79 V HN 0.372 nan 8.190 nan 0.000 0.450 80 Y N 0.248 120.526 120.300 -0.037 0.000 2.470 80 Y HA 0.466 5.016 4.550 0.000 0.000 0.284 80 Y C 1.722 177.606 175.900 -0.026 0.000 1.188 80 Y CA -0.178 57.913 58.100 -0.015 0.000 1.269 80 Y CB -0.473 37.993 38.460 0.010 0.000 1.094 80 Y HN 0.302 nan 8.280 nan 0.000 0.518 81 G N 0.611 109.424 108.800 0.021 0.000 2.246 81 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 81 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 81 G C 1.129 176.036 174.900 0.012 0.000 1.055 81 G CA 0.358 45.459 45.100 0.002 0.000 0.851 81 G HN 0.256 nan 8.290 nan 0.000 0.500 82 K N -0.826 119.582 120.400 0.014 0.000 2.348 82 K HA 0.556 4.876 4.320 -0.000 0.000 0.194 82 K C 1.149 177.738 176.600 -0.017 0.000 1.052 82 K CA 1.147 57.441 56.287 0.011 0.000 1.004 82 K CB 0.799 33.319 32.500 0.034 0.000 0.873 82 K HN 1.091 nan 8.250 nan 0.000 0.523 83 A N 0.687 123.483 122.820 -0.040 0.000 2.515 83 A HA 0.453 4.773 4.320 -0.000 0.000 0.296 83 A C -0.390 177.145 177.584 -0.081 0.000 1.094 83 A CA -0.600 51.403 52.037 -0.057 0.000 0.718 83 A CB 1.209 20.172 19.000 -0.061 0.000 1.307 83 A HN -0.080 nan 8.150 nan 0.000 0.408 84 D N -0.080 120.265 120.400 -0.092 0.000 2.240 84 D HA 0.165 4.805 4.640 -0.000 0.000 0.206 84 D C 0.237 176.455 176.300 -0.136 0.000 0.963 84 D CA 1.323 55.251 54.000 -0.121 0.000 0.863 84 D CB 0.653 41.364 40.800 -0.149 0.000 0.973 84 D HN 0.489 nan 8.370 nan 0.000 0.501 85 I N -0.536 119.960 120.570 -0.122 0.000 2.908 85 I HA 0.444 4.614 4.170 -0.000 0.000 0.300 85 I C -2.048 174.012 176.117 -0.095 0.000 1.385 85 I CA -0.878 60.352 61.300 -0.116 0.000 1.004 85 I CB 2.231 40.161 38.000 -0.116 0.000 1.309 85 I HN -0.197 nan 8.210 nan 0.000 0.449 86 A N 7.837 130.602 122.820 -0.092 0.000 2.304 86 A HA 0.767 5.087 4.320 -0.000 0.000 0.314 86 A C -1.037 176.529 177.584 -0.031 0.000 1.187 86 A CA -0.429 51.564 52.037 -0.073 0.000 0.810 86 A CB 0.583 19.531 19.000 -0.087 0.000 1.183 86 A HN 0.563 nan 8.150 nan 0.000 0.487 87 I N 2.684 123.227 120.570 -0.044 0.000 2.464 87 I HA 0.600 4.770 4.170 -0.000 0.000 0.277 87 I C 0.261 176.356 176.117 -0.036 0.000 1.040 87 I CA 0.059 61.333 61.300 -0.044 0.000 1.153 87 I CB 1.117 39.058 38.000 -0.099 0.000 1.274 87 I HN 0.781 nan 8.210 nan 0.000 0.469 88 A N 7.674 130.517 122.820 0.037 0.000 2.536 88 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 88 A C -2.802 174.795 177.584 0.023 0.000 1.119 88 A CA -0.922 51.109 52.037 -0.010 0.000 0.654 88 A CB 1.323 20.267 19.000 -0.094 0.000 1.291 88 A HN 0.343 nan 8.150 nan 0.000 0.439 89 P HA 0.287 nan 4.420 nan 0.000 0.230 89 P C -0.909 175.902 177.300 -0.815 0.000 1.791 89 P CA 0.172 62.614 63.100 -1.097 0.000 1.020 89 P CB -0.320 30.291 31.700 -1.815 0.000 1.977 90 L N 2.564 123.675 121.223 -0.187 0.000 2.255 90 L HA 0.311 4.651 4.340 -0.000 0.000 0.289 90 L C 0.119 177.072 176.870 0.139 0.000 1.046 90 L CA 0.051 54.957 54.840 0.111 0.000 0.816 90 L CB 0.633 42.870 42.059 0.298 0.000 1.197 90 L HN -0.011 nan 8.230 nan 0.000 0.427 91 T N 6.166 120.783 114.554 0.105 0.000 2.902 91 T HA 0.242 4.591 4.350 -0.000 0.000 0.301 91 T C 0.585 175.107 174.700 -0.296 0.000 1.012 91 T CA 0.169 62.274 62.100 0.008 0.000 1.151 91 T CB -0.004 68.858 68.868 -0.010 0.000 0.946 91 T HN 0.399 nan 8.240 nan 0.000 0.542 92 I N 4.387 124.615 120.570 -0.569 0.000 2.436 92 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 92 I C 1.095 176.938 176.117 -0.457 0.000 1.083 92 I CA -0.093 60.604 61.300 -1.005 0.000 1.372 92 I CB 0.157 37.666 38.000 -0.818 0.000 1.408 92 I HN 0.732 nan 8.210 nan 0.000 0.516 93 T N 2.697 117.076 114.554 -0.291 0.000 2.883 93 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 93 T C 0.481 175.187 174.700 0.009 0.000 1.117 93 T CA -0.893 61.158 62.100 -0.082 0.000 1.006 93 T CB 1.850 70.721 68.868 0.005 0.000 1.191 93 T HN 0.369 nan 8.240 nan 0.000 0.508 94 L N 2.496 123.732 121.223 0.023 0.000 1.989 94 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 94 L C 2.696 179.626 176.870 0.100 0.000 1.071 94 L CA 2.681 57.551 54.840 0.050 0.000 0.749 94 L CB -1.039 41.041 42.059 0.035 0.000 0.890 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.168 117.830 119.914 0.141 0.000 2.469 95 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 95 V C 2.559 178.807 176.094 0.257 0.000 1.064 95 V CA 2.039 64.484 62.300 0.242 0.000 1.066 95 V CB -1.108 30.902 31.823 0.312 0.000 0.667 95 V HN 0.514 nan 8.190 nan 0.000 0.461 96 R N 0.275 120.889 120.500 0.190 0.000 2.075 96 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 96 R C 2.396 178.718 176.300 0.037 0.000 1.114 96 R CA 1.341 57.462 56.100 0.035 0.000 0.972 96 R CB -0.351 30.110 30.300 0.268 0.000 0.869 96 R HN 0.572 nan 8.270 nan 0.000 0.437 97 E N 1.430 121.743 120.200 0.188 0.000 2.265 97 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 97 E C 1.159 177.777 176.600 0.029 0.000 0.996 97 E CA 1.247 57.746 56.400 0.164 0.000 0.832 97 E CB 0.109 29.906 29.700 0.161 0.000 0.756 97 E HN 0.334 nan 8.360 nan 0.000 0.491 98 E N -0.844 119.368 120.200 0.019 0.000 2.358 98 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 98 E C 1.688 178.252 176.600 -0.060 0.000 1.010 98 E CA 1.115 57.519 56.400 0.006 0.000 0.856 98 E CB 0.371 30.109 29.700 0.063 0.000 0.795 98 E HN 0.375 nan 8.360 nan 0.000 0.504 99 V N -1.690 118.117 119.914 -0.179 0.000 3.612 99 V HA 0.280 4.400 4.120 -0.000 0.000 0.268 99 V C 0.708 176.592 176.094 -0.350 0.000 1.365 99 V CA -0.303 61.817 62.300 -0.299 0.000 1.044 99 V CB -0.258 31.232 31.823 -0.555 0.000 0.820 99 V HN 0.122 nan 8.190 nan 0.000 0.444 100 I N -3.006 117.356 120.570 -0.347 0.000 3.279 100 I HA 0.734 4.903 4.170 -0.000 0.000 0.315 100 I C -1.608 174.322 176.117 -0.311 0.000 1.187 100 I CA -0.851 60.226 61.300 -0.372 0.000 0.953 100 I CB 2.123 39.807 38.000 -0.526 0.000 1.279 100 I HN -0.204 nan 8.210 nan 0.000 0.465 101 D N 1.543 121.759 120.400 -0.308 0.000 2.181 101 D HA 0.572 5.212 4.640 -0.000 0.000 0.248 101 D C -1.377 174.747 176.300 -0.294 0.000 1.020 101 D CA 0.246 54.130 54.000 -0.193 0.000 0.891 101 D CB 2.020 42.754 40.800 -0.110 0.000 1.187 101 D HN 0.280 nan 8.370 nan 0.000 0.443 102 F N 0.415 120.346 119.950 -0.030 0.000 2.532 102 F HA 0.235 4.762 4.527 -0.000 0.000 0.321 102 F C 0.979 176.788 175.800 0.015 0.000 1.089 102 F CA -0.790 57.207 58.000 -0.004 0.000 0.926 102 F CB 1.630 40.626 39.000 -0.007 0.000 1.168 102 F HN 0.141 nan 8.300 nan 0.000 0.459 103 S N 2.455 118.321 115.700 0.275 0.000 2.634 103 S HA 0.439 4.908 4.470 -0.000 0.000 0.261 103 S C -0.045 174.654 174.600 0.166 0.000 1.271 103 S CA -1.002 57.306 58.200 0.181 0.000 0.985 103 S CB 0.661 63.971 63.200 0.182 0.000 0.968 103 S HN 0.391 nan 8.310 nan 0.000 0.568 104 K N 1.755 122.221 120.400 0.111 0.000 2.336 104 K HA 0.262 4.582 4.320 -0.000 0.000 0.262 104 K C -2.306 174.338 176.600 0.074 0.000 0.992 104 K CA -1.787 54.539 56.287 0.065 0.000 0.927 104 K CB -0.528 32.001 32.500 0.047 0.000 0.956 104 K HN 0.556 nan 8.250 nan 0.000 0.495 105 P HA -0.019 nan 4.420 nan 0.000 0.268 105 P C 0.074 177.377 177.300 0.006 0.000 1.204 105 P CA 0.115 63.162 63.100 -0.089 0.000 0.768 105 P CB 0.127 31.714 31.700 -0.188 0.000 0.842 106 F N 1.127 121.121 119.950 0.074 0.000 2.721 106 F HA 0.521 5.048 4.527 -0.000 0.000 0.301 106 F C 0.508 176.372 175.800 0.107 0.000 1.096 106 F CA -0.507 57.560 58.000 0.111 0.000 1.308 106 F CB 0.202 39.309 39.000 0.179 0.000 1.086 106 F HN 0.125 nan 8.300 nan 0.000 0.587 107 M N 0.489 119.909 119.600 -0.301 0.000 2.414 107 M HA 0.469 4.949 4.480 -0.000 0.000 0.287 107 M C -1.576 174.456 176.300 -0.447 0.000 1.181 107 M CA -0.281 54.854 55.300 -0.276 0.000 0.933 107 M CB 2.111 34.574 32.600 -0.229 0.000 1.732 107 M HN -0.097 nan 8.290 nan 0.000 0.486 108 S N 4.414 119.902 115.700 -0.353 0.000 2.608 108 S HA 0.931 5.401 4.470 -0.000 0.000 0.291 108 S C -0.904 173.445 174.600 -0.419 0.000 1.146 108 S CA -0.817 57.164 58.200 -0.365 0.000 1.043 108 S CB 1.518 64.579 63.200 -0.231 0.000 1.037 108 S HN 0.655 nan 8.310 nan 0.000 0.520 109 L N -0.995 119.975 121.223 -0.422 0.000 2.801 109 L HA 1.072 5.412 4.340 -0.000 0.000 0.264 109 L C -0.509 176.184 176.870 -0.295 0.000 1.086 109 L CA -0.987 53.633 54.840 -0.368 0.000 0.920 109 L CB 1.350 43.111 42.059 -0.497 0.000 1.529 109 L HN 0.792 nan 8.230 nan 0.000 0.399 110 G N -0.081 108.568 108.800 -0.251 0.000 2.523 110 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 110 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 110 G C -1.569 173.176 174.900 -0.258 0.000 1.450 110 G CA -0.950 43.991 45.100 -0.265 0.000 0.790 110 G HN 0.706 nan 8.290 nan 0.000 0.496 111 I N 1.708 122.062 120.570 -0.360 0.000 2.618 111 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 111 I C 0.914 176.890 176.117 -0.235 0.000 1.146 111 I CA 0.378 61.475 61.300 -0.338 0.000 1.425 111 I CB 1.052 38.707 38.000 -0.575 0.000 1.383 111 I HN 0.614 nan 8.210 nan 0.000 0.562 112 S N 6.365 121.976 115.700 -0.147 0.000 2.697 112 S HA 0.712 5.182 4.470 -0.000 0.000 0.289 112 S C -0.756 173.804 174.600 -0.066 0.000 1.149 112 S CA -0.979 57.168 58.200 -0.089 0.000 0.850 112 S CB 1.787 64.956 63.200 -0.051 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.491 113 I N 1.618 122.165 120.570 -0.038 0.000 2.354 113 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 113 I C -0.250 175.868 176.117 0.001 0.000 0.989 113 I CA -0.464 60.815 61.300 -0.034 0.000 1.188 113 I CB 1.632 39.608 38.000 -0.041 0.000 1.342 113 I HN 0.638 nan 8.210 nan 0.000 0.457 114 M N 8.695 128.310 119.600 0.026 0.000 2.205 114 M HA 0.641 5.121 4.480 -0.000 0.000 0.344 114 M C -1.162 175.183 176.300 0.074 0.000 1.085 114 M CA -0.511 54.840 55.300 0.085 0.000 1.001 114 M CB 1.285 33.992 32.600 0.178 0.000 1.626 114 M HN 0.625 nan 8.290 nan 0.000 0.442 115 I N 1.100 121.707 120.570 0.063 0.000 2.828 115 I HA 0.570 4.740 4.170 -0.000 0.000 0.302 115 I C -1.111 175.046 176.117 0.066 0.000 1.101 115 I CA -1.094 60.238 61.300 0.053 0.000 1.031 115 I CB 2.001 40.015 38.000 0.024 0.000 1.231 115 I HN 0.695 nan 8.210 nan 0.000 0.427 116 K N 3.759 124.201 120.400 0.069 0.000 2.298 116 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 116 K C -0.325 176.303 176.600 0.047 0.000 1.032 116 K CA -0.433 55.892 56.287 0.064 0.000 0.958 116 K CB 0.763 33.304 32.500 0.069 0.000 0.978 116 K HN 0.617 nan 8.250 nan 0.000 0.472 117 K N 1.706 122.131 120.400 0.041 0.000 2.550 117 K HA -0.088 4.231 4.320 -0.000 0.000 0.280 117 K C 0.835 177.452 176.600 0.028 0.000 0.987 117 K CA 1.276 57.582 56.287 0.032 0.000 1.048 117 K CB 0.209 32.726 32.500 0.029 0.000 0.879 117 K HN 0.987 nan 8.250 nan 0.000 0.491 118 G N 1.883 110.697 108.800 0.022 0.000 2.213 118 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 118 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 118 G C 0.186 175.097 174.900 0.018 0.000 0.991 118 G CA -0.009 45.102 45.100 0.019 0.000 0.629 118 G HN 0.576 nan 8.290 nan 0.000 0.517 119 T N 4.160 118.726 114.554 0.020 0.000 2.834 119 T HA 0.455 4.805 4.350 -0.000 0.000 0.298 119 T C -1.517 173.186 174.700 0.006 0.000 0.966 119 T CA 0.102 62.212 62.100 0.017 0.000 1.141 119 T CB 1.627 70.507 68.868 0.019 0.000 0.905 119 T HN 0.221 nan 8.240 nan 0.000 0.535 120 P HA 0.258 nan 4.420 nan 0.000 0.231 120 P C -0.905 176.386 177.300 -0.016 0.000 1.756 120 P CA -0.037 63.060 63.100 -0.005 0.000 0.990 120 P CB -0.268 31.431 31.700 -0.002 0.000 1.973 121 I N 1.319 121.877 120.570 -0.020 0.000 2.571 121 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 121 I C 0.878 176.977 176.117 -0.030 0.000 1.115 121 I CA -0.565 60.712 61.300 -0.038 0.000 1.045 121 I CB 2.455 40.420 38.000 -0.059 0.000 1.238 121 I HN 0.065 nan 8.210 nan 0.000 0.424 122 E N 2.802 122.984 120.200 -0.030 0.000 2.485 122 E HA 0.132 4.482 4.350 -0.000 0.000 0.213 122 E C 0.177 176.765 176.600 -0.019 0.000 0.923 122 E CA 0.097 56.486 56.400 -0.019 0.000 1.054 122 E CB 1.111 30.802 29.700 -0.014 0.000 1.077 122 E HN 0.689 nan 8.360 nan 0.000 0.509 123 S N -1.050 114.632 115.700 -0.029 0.000 2.656 123 S HA 0.608 5.078 4.470 -0.000 0.000 0.273 123 S C 0.665 175.246 174.600 -0.031 0.000 1.168 123 S CA -0.347 57.844 58.200 -0.014 0.000 0.817 123 S CB 1.286 64.486 63.200 -0.001 0.000 1.146 123 S HN -0.025 nan 8.310 nan 0.000 0.475 124 A N 0.534 123.371 122.820 0.028 0.000 1.930 124 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 124 A C 1.956 179.540 177.584 0.001 0.000 1.175 124 A CA 1.852 53.918 52.037 0.049 0.000 0.627 124 A CB -1.214 17.975 19.000 0.314 0.000 0.815 124 A HN 0.971 nan 8.150 nan 0.000 0.443 125 E N -0.028 120.180 120.200 0.013 0.000 2.085 125 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 125 E C 1.286 177.853 176.600 -0.056 0.000 0.994 125 E CA 1.480 57.867 56.400 -0.022 0.000 0.801 125 E CB -0.168 29.516 29.700 -0.027 0.000 0.743 125 E HN 0.523 nan 8.360 nan 0.000 0.453 126 D N 0.590 120.951 120.400 -0.065 0.000 2.116 126 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 126 D C 2.120 178.341 176.300 -0.132 0.000 0.998 126 D CA 1.005 54.957 54.000 -0.079 0.000 0.836 126 D CB -0.305 40.453 40.800 -0.070 0.000 0.951 126 D HN 0.272 nan 8.370 nan 0.000 0.449 127 L N 0.908 121.994 121.223 -0.228 0.000 2.017 127 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 127 L C 2.582 179.241 176.870 -0.351 0.000 1.073 127 L CA 1.477 56.055 54.840 -0.437 0.000 0.745 127 L CB -0.599 40.921 42.059 -0.899 0.000 0.894 127 L HN 0.091 nan 8.230 nan 0.000 0.432 128 S N -0.409 115.154 115.700 -0.228 0.000 2.442 128 S HA -0.201 4.269 4.470 -0.000 0.000 0.236 128 S C 1.752 176.336 174.600 -0.027 0.000 1.007 128 S CA 0.993 59.161 58.200 -0.054 0.000 0.965 128 S CB -0.315 62.898 63.200 0.023 0.000 0.773 128 S HN 0.405 nan 8.310 nan 0.000 0.504 129 K N 0.822 121.192 120.400 -0.049 0.000 2.444 129 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 129 K C 0.408 176.990 176.600 -0.030 0.000 1.024 129 K CA 0.155 56.425 56.287 -0.028 0.000 1.077 129 K CB 0.145 32.628 32.500 -0.028 0.000 0.833 129 K HN 0.728 nan 8.250 nan 0.000 0.517 130 Q N -1.796 117.974 119.800 -0.051 0.000 2.615 130 Q HA 0.263 4.603 4.340 -0.000 0.000 0.298 130 Q C 0.182 176.135 176.000 -0.078 0.000 1.023 130 Q CA -0.865 54.913 55.803 -0.042 0.000 0.768 130 Q CB 1.151 29.869 28.738 -0.033 0.000 1.500 130 Q HN -0.039 nan 8.270 nan 0.000 0.441 131 T N -4.518 110.013 114.554 -0.038 0.000 3.130 131 T HA 0.178 4.528 4.350 -0.000 0.000 0.288 131 T C 0.920 175.645 174.700 0.042 0.000 0.936 131 T CA 0.444 62.529 62.100 -0.025 0.000 0.897 131 T CB 0.148 69.071 68.868 0.091 0.000 1.178 131 T HN 0.493 nan 8.240 nan 0.000 0.543 132 E N 2.282 122.499 120.200 0.029 0.000 2.058 132 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 132 E C 0.295 176.929 176.600 0.058 0.000 0.997 132 E CA 0.980 57.404 56.400 0.040 0.000 0.801 132 E CB -0.375 29.340 29.700 0.026 0.000 0.746 132 E HN 0.732 nan 8.360 nan 0.000 0.450 133 I N 1.553 122.156 120.570 0.055 0.000 2.291 133 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 133 I C 0.073 176.270 176.117 0.133 0.000 1.050 133 I CA -0.727 60.622 61.300 0.081 0.000 1.245 133 I CB 1.010 39.039 38.000 0.048 0.000 1.405 133 I HN 0.092 nan 8.210 nan 0.000 0.478 134 A N 7.317 130.238 122.820 0.168 0.000 2.366 134 A HA 0.537 4.857 4.320 -0.000 0.000 0.249 134 A C -0.745 176.918 177.584 0.131 0.000 1.084 134 A CA 0.173 52.332 52.037 0.203 0.000 0.794 134 A CB 0.244 19.402 19.000 0.263 0.000 1.034 134 A HN 0.721 nan 8.150 nan 0.000 0.491 135 Y N -1.842 118.463 120.300 0.009 0.000 2.552 135 Y HA 0.742 5.292 4.550 0.000 0.000 0.337 135 Y C 0.019 175.837 175.900 -0.136 0.000 1.094 135 Y CA -0.458 57.465 58.100 -0.294 0.000 1.028 135 Y CB 0.805 39.112 38.460 -0.255 0.000 1.321 135 Y HN 1.082 nan 8.280 nan 0.000 0.456 136 G N 0.248 109.001 108.800 -0.078 0.000 2.706 136 G HA2 0.677 4.637 3.960 -0.000 0.000 0.307 136 G HA3 0.677 4.637 3.960 -0.000 0.000 0.307 136 G C -1.205 173.803 174.900 0.180 0.000 1.307 136 G CA -0.382 44.713 45.100 -0.009 0.000 0.790 136 G HN 1.250 nan 8.290 nan 0.000 0.503 137 T N -2.638 112.106 114.554 0.316 0.000 2.681 137 T HA 0.670 5.020 4.350 -0.000 0.000 0.296 137 T C -0.283 174.781 174.700 0.606 0.000 1.157 137 T CA -0.766 61.575 62.100 0.402 0.000 1.025 137 T CB 0.852 69.935 68.868 0.358 0.000 1.441 137 T HN 0.510 nan 8.240 nan 0.000 0.504 138 L N 1.982 123.494 121.223 0.480 0.000 2.483 138 L HA 0.189 4.529 4.340 -0.000 0.000 0.276 138 L C 1.300 178.367 176.870 0.328 0.000 1.213 138 L CA -0.221 54.853 54.840 0.390 0.000 0.843 138 L CB 0.349 42.573 42.059 0.275 0.000 1.107 138 L HN 0.933 nan 8.230 nan 0.000 0.487 139 D N -0.769 119.763 120.400 0.219 0.000 2.403 139 D HA -0.059 4.580 4.640 -0.000 0.000 0.227 139 D C 0.230 176.500 176.300 -0.050 0.000 0.995 139 D CA 0.528 54.528 54.000 -0.000 0.000 0.928 139 D CB -0.051 40.754 40.800 0.009 0.000 0.887 139 D HN 0.437 nan 8.370 nan 0.000 0.529 140 S N -2.984 112.745 115.700 0.049 0.000 2.587 140 S HA 0.712 5.182 4.470 -0.000 0.000 0.269 140 S C -0.090 174.554 174.600 0.074 0.000 1.154 140 S CA -0.514 57.708 58.200 0.037 0.000 0.824 140 S CB 1.817 65.031 63.200 0.023 0.000 1.118 140 S HN 0.936 nan 8.310 nan 0.000 0.462 141 G N 0.798 109.632 108.800 0.057 0.000 2.353 141 G HA2 0.254 4.214 3.960 -0.000 0.000 0.615 141 G HA3 0.254 4.214 3.960 -0.000 0.000 0.615 141 G C 0.477 175.410 174.900 0.055 0.000 1.280 141 G CA 0.445 45.581 45.100 0.060 0.000 1.000 141 G HN 1.987 nan 8.290 nan 0.000 0.516 142 S N -1.476 114.249 115.700 0.042 0.000 2.428 142 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 142 S C 2.146 176.783 174.600 0.061 0.000 1.014 142 S CA 2.452 60.672 58.200 0.034 0.000 0.957 142 S CB -0.347 62.856 63.200 0.004 0.000 0.784 142 S HN 0.985 nan 8.310 nan 0.000 0.499 143 T N 2.384 116.983 114.554 0.076 0.000 2.737 143 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 143 T C 1.757 176.654 174.700 0.328 0.000 1.038 143 T CA 1.618 63.800 62.100 0.136 0.000 1.144 143 T CB -0.324 68.618 68.868 0.123 0.000 0.866 143 T HN 0.581 nan 8.240 nan 0.000 0.434 144 K N 0.799 121.376 120.400 0.295 0.000 2.032 144 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 144 K C 2.225 178.905 176.600 0.135 0.000 1.048 144 K CA 1.343 57.837 56.287 0.345 0.000 0.927 144 K CB 0.020 32.664 32.500 0.239 0.000 0.712 144 K HN 0.133 nan 8.250 nan 0.000 0.441 145 E N 0.160 120.379 120.200 0.032 0.000 2.110 145 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 145 E C 1.757 178.283 176.600 -0.125 0.000 0.988 145 E CA 0.862 57.202 56.400 -0.101 0.000 0.804 145 E CB -0.357 29.310 29.700 -0.055 0.000 0.745 145 E HN 0.383 nan 8.360 nan 0.000 0.458 146 F N 0.774 120.618 119.950 -0.177 0.000 2.091 146 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 146 F C 1.977 177.566 175.800 -0.351 0.000 1.103 146 F CA 1.407 59.231 58.000 -0.293 0.000 1.228 146 F CB -0.361 38.387 39.000 -0.420 0.000 0.984 146 F HN -0.100 nan 8.300 nan 0.000 0.477 147 F N 0.456 120.331 119.950 -0.125 0.000 2.128 147 F HA -0.041 4.486 4.527 0.000 0.000 0.295 147 F C 2.747 178.239 175.800 -0.514 0.000 1.100 147 F CA 1.712 59.626 58.000 -0.143 0.000 1.260 147 F CB -0.977 38.200 39.000 0.294 0.000 1.009 147 F HN -0.149 nan 8.300 nan 0.000 0.476 148 R N 0.408 120.382 120.500 -0.877 0.000 2.103 148 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 148 R C 1.807 177.681 176.300 -0.709 0.000 1.142 148 R CA 1.464 56.621 56.100 -1.571 0.000 0.960 148 R CB -0.004 29.547 30.300 -1.249 0.000 0.858 148 R HN 0.097 nan 8.270 nan 0.000 0.439 149 R N -0.050 120.169 120.500 -0.470 0.000 2.312 149 R HA 0.131 4.471 4.340 -0.000 0.000 0.205 149 R C 0.726 176.855 176.300 -0.286 0.000 0.904 149 R CA 0.063 55.977 56.100 -0.309 0.000 1.052 149 R CB -0.031 30.124 30.300 -0.242 0.000 1.014 149 R HN 0.026 nan 8.270 nan 0.000 0.503 150 S N 1.302 116.770 115.700 -0.386 0.000 2.560 150 S HA 0.031 4.501 4.470 -0.000 0.000 0.284 150 S C 0.824 175.353 174.600 -0.119 0.000 1.327 150 S CA 0.072 58.072 58.200 -0.333 0.000 1.055 150 S CB 0.738 63.685 63.200 -0.421 0.000 0.868 150 S HN 0.178 nan 8.310 nan 0.000 0.506 151 K N 3.222 123.571 120.400 -0.086 0.000 2.374 151 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 151 K C -0.096 176.487 176.600 -0.028 0.000 1.023 151 K CA -0.140 56.123 56.287 -0.039 0.000 1.103 151 K CB 0.200 32.676 32.500 -0.040 0.000 0.848 151 K HN 0.503 nan 8.250 nan 0.000 0.528 152 I N 1.865 122.416 120.570 -0.032 0.000 2.533 152 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 152 I C 1.674 177.740 176.117 -0.084 0.000 1.109 152 I CA 0.123 61.361 61.300 -0.104 0.000 1.412 152 I CB 0.479 38.332 38.000 -0.245 0.000 1.396 152 I HN 0.125 nan 8.210 nan 0.000 0.543 153 A N 7.101 129.868 122.820 -0.088 0.000 1.869 153 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 153 A C 2.252 179.827 177.584 -0.015 0.000 1.203 153 A CA 2.181 54.197 52.037 -0.035 0.000 0.638 153 A CB -0.759 18.215 19.000 -0.044 0.000 0.831 153 A HN 0.588 nan 8.150 nan 0.000 0.450 154 V N -0.887 118.952 119.914 -0.124 0.000 2.255 154 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 154 V C 2.411 178.612 176.094 0.179 0.000 1.051 154 V CA 2.340 64.602 62.300 -0.063 0.000 1.018 154 V CB -1.035 30.652 31.823 -0.226 0.000 0.641 154 V HN 0.564 nan 8.190 nan 0.000 0.445 155 F N 0.592 120.659 119.950 0.195 0.000 2.186 155 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 155 F C 2.253 178.284 175.800 0.386 0.000 1.090 155 F CA 1.376 59.582 58.000 0.344 0.000 1.307 155 F CB -1.167 37.915 39.000 0.137 0.000 1.019 155 F HN 0.306 nan 8.300 nan 0.000 0.489 156 D N 0.265 120.900 120.400 0.392 0.000 2.144 156 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 156 D C 2.226 178.747 176.300 0.367 0.000 0.978 156 D CA 1.230 55.442 54.000 0.354 0.000 0.833 156 D CB -0.091 40.832 40.800 0.204 0.000 0.961 156 D HN 0.180 nan 8.370 nan 0.000 0.470 157 K N -0.496 120.072 120.400 0.279 0.000 2.057 157 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 157 K C 2.167 178.947 176.600 0.299 0.000 1.050 157 K CA 1.007 57.433 56.287 0.232 0.000 0.935 157 K CB -0.083 32.513 32.500 0.160 0.000 0.715 157 K HN 0.194 nan 8.250 nan 0.000 0.439 158 M N -0.187 119.645 119.600 0.386 0.000 2.159 158 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 158 M C 2.056 178.587 176.300 0.386 0.000 1.063 158 M CA 1.604 57.169 55.300 0.442 0.000 1.110 158 M CB -0.440 32.423 32.600 0.438 0.000 1.374 158 M HN 0.439 nan 8.290 nan 0.000 0.411 159 W N 1.076 122.539 121.300 0.272 0.000 2.355 159 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 159 W C 1.674 178.292 176.519 0.165 0.000 1.206 159 W CA 1.790 59.269 57.345 0.223 0.000 1.284 159 W CB -0.471 29.161 29.460 0.286 0.000 1.145 159 W HN 0.129 nan 8.180 nan 0.000 0.502 160 T N 0.539 115.066 114.554 -0.044 0.000 2.759 160 T HA -0.307 4.043 4.350 -0.000 0.000 0.269 160 T C 1.327 175.908 174.700 -0.199 0.000 1.042 160 T CA 2.024 64.008 62.100 -0.193 0.000 1.140 160 T CB -0.848 68.031 68.868 0.019 0.000 0.864 160 T HN 0.405 nan 8.240 nan 0.000 0.455 161 Y N 1.634 121.835 120.300 -0.166 0.000 2.133 161 Y HA -0.094 4.456 4.550 -0.000 0.000 0.287 161 Y C 2.293 177.983 175.900 -0.350 0.000 1.134 161 Y CA 1.333 59.308 58.100 -0.208 0.000 1.133 161 Y CB -0.466 37.902 38.460 -0.152 0.000 0.987 161 Y HN 0.088 nan 8.280 nan 0.000 0.502 162 M N 0.005 119.278 119.600 -0.545 0.000 2.108 162 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 162 M C 2.470 178.388 176.300 -0.636 0.000 1.066 162 M CA 2.014 56.860 55.300 -0.756 0.000 1.107 162 M CB -0.445 31.874 32.600 -0.468 0.000 1.356 162 M HN 0.233 nan 8.290 nan 0.000 0.406 163 R N 0.187 120.330 120.500 -0.596 0.000 2.115 163 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 163 R C 2.065 178.185 176.300 -0.300 0.000 1.111 163 R CA 1.771 57.597 56.100 -0.458 0.000 0.976 163 R CB 0.014 29.784 30.300 -0.883 0.000 0.870 163 R HN 0.446 nan 8.270 nan 0.000 0.445 164 S N -1.149 114.330 115.700 -0.370 0.000 2.540 164 S HA 0.298 4.768 4.470 -0.000 0.000 0.218 164 S C 0.464 174.871 174.600 -0.321 0.000 0.977 164 S CA -0.181 57.855 58.200 -0.273 0.000 0.918 164 S CB 0.703 63.775 63.200 -0.214 0.000 0.806 164 S HN 0.288 nan 8.310 nan 0.000 0.496 165 A N 1.789 124.297 122.820 -0.521 0.000 2.477 165 A HA 0.490 4.810 4.320 -0.000 0.000 0.246 165 A C 0.106 177.506 177.584 -0.306 0.000 1.078 165 A CA -0.167 51.538 52.037 -0.552 0.000 0.770 165 A CB 0.133 18.534 19.000 -0.999 0.000 1.011 165 A HN 0.601 nan 8.150 nan 0.000 0.494 166 E N 2.364 122.441 120.200 -0.205 0.000 2.256 166 E HA 0.447 4.796 4.350 -0.000 0.000 0.268 166 E C -2.492 174.055 176.600 -0.088 0.000 0.877 166 E CA -1.627 54.699 56.400 -0.122 0.000 0.757 166 E CB 0.965 30.613 29.700 -0.087 0.000 1.183 166 E HN 0.601 nan 8.360 nan 0.000 0.418 167 P HA 0.003 nan 4.420 nan 0.000 0.271 167 P C -0.367 176.876 177.300 -0.094 0.000 1.233 167 P CA -0.406 62.653 63.100 -0.068 0.000 0.789 167 P CB 0.518 32.185 31.700 -0.055 0.000 0.951 168 S N 0.135 115.796 115.700 -0.064 0.000 2.563 168 S HA 0.022 4.492 4.470 -0.000 0.000 0.294 168 S C 1.038 175.577 174.600 -0.102 0.000 1.279 168 S CA -0.328 57.842 58.200 -0.050 0.000 1.069 168 S CB -0.178 63.061 63.200 0.065 0.000 0.828 168 S HN 0.328 nan 8.310 nan 0.000 0.497 169 V N 3.762 123.522 119.914 -0.257 0.000 3.649 169 V HA 0.413 4.533 4.120 -0.000 0.000 0.275 169 V C 0.183 176.188 176.094 -0.149 0.000 1.281 169 V CA -0.126 62.063 62.300 -0.185 0.000 1.143 169 V CB -1.265 30.380 31.823 -0.298 0.000 0.892 169 V HN 0.621 nan 8.190 nan 0.000 0.441 170 F N 1.449 121.451 119.950 0.087 0.000 2.371 170 F HA 0.700 5.227 4.527 -0.000 0.000 0.329 170 F C 0.337 176.195 175.800 0.096 0.000 1.107 170 F CA -0.644 57.435 58.000 0.133 0.000 1.137 170 F CB 1.591 40.647 39.000 0.094 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.536 171 V N 0.198 120.312 119.914 0.334 0.000 3.001 171 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 171 V C 0.505 176.699 176.094 0.166 0.000 1.099 171 V CA -1.064 61.335 62.300 0.165 0.000 0.989 171 V CB 1.953 33.815 31.823 0.065 0.000 1.040 171 V HN 0.843 nan 8.190 nan 0.000 0.434 172 R N 0.807 121.364 120.500 0.096 0.000 2.119 172 R HA 0.147 4.487 4.340 -0.000 0.000 0.222 172 R C 0.764 177.120 176.300 0.095 0.000 1.088 172 R CA 1.501 57.654 56.100 0.087 0.000 0.984 172 R CB 0.129 30.461 30.300 0.055 0.000 0.884 172 R HN 1.037 nan 8.270 nan 0.000 0.447 173 T N -5.083 109.519 114.554 0.080 0.000 2.883 173 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 173 T C 0.696 175.445 174.700 0.081 0.000 1.117 173 T CA -0.760 61.393 62.100 0.089 0.000 1.006 173 T CB 1.837 70.743 68.868 0.064 0.000 1.191 173 T HN -0.129 nan 8.240 nan 0.000 0.508 174 T N 1.244 115.872 114.554 0.123 0.000 2.708 174 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 174 T C 2.397 177.112 174.700 0.024 0.000 1.037 174 T CA 1.788 63.974 62.100 0.144 0.000 1.146 174 T CB -0.900 68.083 68.868 0.191 0.000 0.865 174 T HN 0.857 nan 8.240 nan 0.000 0.435 175 A N 1.205 124.048 122.820 0.039 0.000 1.978 175 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 175 A C 2.204 179.761 177.584 -0.044 0.000 1.170 175 A CA 1.964 54.010 52.037 0.015 0.000 0.636 175 A CB -0.579 18.441 19.000 0.033 0.000 0.810 175 A HN 0.644 nan 8.150 nan 0.000 0.448 176 E N -0.580 119.582 120.200 -0.064 0.000 2.107 176 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 176 E C 2.088 178.561 176.600 -0.212 0.000 0.982 176 E CA 0.880 57.219 56.400 -0.102 0.000 0.809 176 E CB -0.387 29.273 29.700 -0.066 0.000 0.756 176 E HN 0.507 nan 8.360 nan 0.000 0.459 177 G N 0.668 109.237 108.800 -0.385 0.000 2.418 177 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 177 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 177 G C 1.641 176.226 174.900 -0.526 0.000 1.158 177 G CA 0.940 45.537 45.100 -0.838 0.000 0.771 177 G HN 0.222 nan 8.290 nan 0.000 0.545 178 V N 1.495 121.222 119.914 -0.313 0.000 2.358 178 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 178 V C 3.306 179.388 176.094 -0.020 0.000 1.047 178 V CA 1.904 64.173 62.300 -0.051 0.000 1.035 178 V CB -0.784 31.059 31.823 0.033 0.000 0.658 178 V HN 0.468 nan 8.190 nan 0.000 0.452 179 A N 0.040 122.827 122.820 -0.055 0.000 1.933 179 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 179 A C 2.400 179.956 177.584 -0.046 0.000 1.175 179 A CA 2.034 54.049 52.037 -0.037 0.000 0.628 179 A CB -0.557 18.416 19.000 -0.045 0.000 0.814 179 A HN 0.481 nan 8.150 nan 0.000 0.444 180 R N -0.517 119.922 120.500 -0.102 0.000 2.096 180 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 180 R C 1.891 178.205 176.300 0.022 0.000 1.127 180 R CA 1.535 57.541 56.100 -0.157 0.000 0.968 180 R CB -0.333 29.693 30.300 -0.458 0.000 0.861 180 R HN 0.317 nan 8.270 nan 0.000 0.440 181 V N 0.832 120.845 119.914 0.165 0.000 2.270 181 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 181 V C 2.299 178.471 176.094 0.130 0.000 1.043 181 V CA 1.951 64.400 62.300 0.249 0.000 1.014 181 V CB -0.462 31.497 31.823 0.227 0.000 0.645 181 V HN 0.377 nan 8.190 nan 0.000 0.447 182 R N 0.841 121.389 120.500 0.079 0.000 2.152 182 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 182 R C 1.908 178.230 176.300 0.038 0.000 1.117 182 R CA 1.567 57.698 56.100 0.052 0.000 0.981 182 R CB -0.187 30.134 30.300 0.036 0.000 0.870 182 R HN 0.611 nan 8.270 nan 0.000 0.451 183 K N -1.170 119.246 120.400 0.026 0.000 2.373 183 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 183 K C 0.670 177.280 176.600 0.018 0.000 1.025 183 K CA 0.296 56.591 56.287 0.013 0.000 1.115 183 K CB 0.776 33.272 32.500 -0.007 0.000 0.858 183 K HN -0.231 nan 8.250 nan 0.000 0.525 184 S N 1.431 117.158 115.700 0.045 0.000 2.597 184 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 184 S C -0.435 174.204 174.600 0.066 0.000 0.955 184 S CA -0.519 57.716 58.200 0.059 0.000 0.933 184 S CB -0.282 62.986 63.200 0.113 0.000 0.788 184 S HN 0.395 nan 8.310 nan 0.000 0.488 185 K N 0.746 121.178 120.400 0.054 0.000 3.071 185 K HA -0.225 4.095 4.320 -0.000 0.000 0.262 185 K C 0.786 177.419 176.600 0.055 0.000 0.977 185 K CA 0.350 56.665 56.287 0.047 0.000 0.721 185 K CB -2.022 30.499 32.500 0.035 0.000 1.293 185 K HN 0.645 nan 8.250 nan 0.000 0.475 186 G N -0.097 108.747 108.800 0.072 0.000 2.143 186 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 186 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 186 G C 0.482 175.431 174.900 0.082 0.000 0.981 186 G CA 0.519 45.661 45.100 0.070 0.000 0.665 186 G HN 0.241 nan 8.290 nan 0.000 0.528 187 K N -0.872 119.593 120.400 0.108 0.000 2.372 187 K HA 0.305 4.625 4.320 -0.000 0.000 0.200 187 K C -0.241 176.484 176.600 0.208 0.000 1.022 187 K CA -0.204 56.157 56.287 0.123 0.000 1.125 187 K CB 0.458 33.018 32.500 0.100 0.000 0.855 187 K HN 0.568 nan 8.250 nan 0.000 0.524 188 Y N 0.190 120.530 120.300 0.067 0.000 2.396 188 Y HA 0.479 5.029 4.550 -0.000 0.000 0.332 188 Y C -1.540 174.432 175.900 0.119 0.000 1.034 188 Y CA -1.322 56.833 58.100 0.091 0.000 1.057 188 Y CB 1.555 40.054 38.460 0.066 0.000 1.220 188 Y HN -0.018 nan 8.280 nan 0.000 0.440 189 A N 5.129 127.675 122.820 -0.458 0.000 2.350 189 A HA 0.647 4.966 4.320 -0.000 0.000 0.324 189 A C -2.391 174.913 177.584 -0.465 0.000 1.118 189 A CA -0.560 51.311 52.037 -0.277 0.000 0.783 189 A CB 0.772 19.689 19.000 -0.138 0.000 1.236 189 A HN 0.692 nan 8.150 nan 0.000 0.457 190 Y N 3.009 123.154 120.300 -0.258 0.000 2.364 190 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 190 Y C -1.017 174.885 175.900 0.002 0.000 0.975 190 Y CA -1.463 56.577 58.100 -0.101 0.000 1.089 190 Y CB 1.314 39.849 38.460 0.125 0.000 1.192 190 Y HN 0.475 nan 8.280 nan 0.000 0.454 191 L N 8.385 129.340 121.223 -0.446 0.000 2.264 191 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 191 L C -0.319 176.201 176.870 -0.583 0.000 1.044 191 L CA -0.421 54.220 54.840 -0.331 0.000 0.807 191 L CB 0.332 42.356 42.059 -0.059 0.000 1.192 191 L HN 0.811 nan 8.230 nan 0.000 0.425 192 L N 0.342 121.345 121.223 -0.367 0.000 2.654 192 L HA 0.608 4.948 4.340 -0.000 0.000 0.257 192 L C -0.402 176.406 176.870 -0.105 0.000 1.093 192 L CA -1.100 53.583 54.840 -0.261 0.000 0.903 192 L CB 1.992 43.927 42.059 -0.208 0.000 1.520 192 L HN 0.356 nan 8.230 nan 0.000 0.402 193 E N 0.909 121.086 120.200 -0.038 0.000 2.415 193 E HA 0.031 4.381 4.350 -0.000 0.000 0.263 193 E C 0.911 177.526 176.600 0.024 0.000 0.995 193 E CA 0.534 56.920 56.400 -0.023 0.000 0.915 193 E CB 1.222 30.944 29.700 0.036 0.000 0.951 193 E HN 0.744 nan 8.360 nan 0.000 0.449 194 S N 2.115 117.800 115.700 -0.026 0.000 2.387 194 S HA -0.272 4.198 4.470 -0.000 0.000 0.230 194 S C 2.015 176.676 174.600 0.103 0.000 1.035 194 S CA 1.915 60.121 58.200 0.010 0.000 1.014 194 S CB -0.825 62.343 63.200 -0.055 0.000 0.836 194 S HN 0.736 nan 8.310 nan 0.000 0.466 195 T N -0.204 114.424 114.554 0.124 0.000 2.720 195 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 195 T C 1.715 176.726 174.700 0.518 0.000 1.037 195 T CA 1.611 63.886 62.100 0.291 0.000 1.144 195 T CB -0.604 68.491 68.868 0.378 0.000 0.864 195 T HN 0.374 nan 8.240 nan 0.000 0.444 196 M N 2.129 121.963 119.600 0.390 0.000 2.200 196 M HA 0.122 4.602 4.480 -0.000 0.000 0.265 196 M C 1.981 178.485 176.300 0.340 0.000 1.066 196 M CA 1.304 56.827 55.300 0.371 0.000 1.127 196 M CB -0.991 31.781 32.600 0.288 0.000 1.379 196 M HN 0.204 nan 8.290 nan 0.000 0.420 197 N N 0.549 119.406 118.700 0.261 0.000 2.084 197 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 197 N C 1.436 177.084 175.510 0.231 0.000 1.030 197 N CA 1.938 55.114 53.050 0.210 0.000 0.849 197 N CB -0.166 38.404 38.487 0.138 0.000 1.012 197 N HN 0.605 nan 8.380 nan 0.000 0.423 198 E N -1.440 118.934 120.200 0.290 0.000 2.150 198 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 198 E C 1.510 178.357 176.600 0.412 0.000 0.985 198 E CA 0.652 57.256 56.400 0.341 0.000 0.814 198 E CB -0.196 29.712 29.700 0.347 0.000 0.752 198 E HN 0.455 nan 8.360 nan 0.000 0.466 199 Y N 1.644 122.129 120.300 0.308 0.000 2.153 199 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 199 Y C 2.021 177.914 175.900 -0.011 0.000 1.127 199 Y CA 1.184 59.271 58.100 -0.021 0.000 1.131 199 Y CB -0.118 38.188 38.460 -0.258 0.000 0.995 199 Y HN -0.077 nan 8.280 nan 0.000 0.505 200 I N 1.084 121.666 120.570 0.020 0.000 2.264 200 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 200 I C 2.383 178.461 176.117 -0.064 0.000 1.111 200 I CA 1.921 63.184 61.300 -0.062 0.000 1.382 200 I CB -1.500 36.558 38.000 0.097 0.000 1.060 200 I HN 0.457 nan 8.210 nan 0.000 0.418 201 E N 0.728 120.942 120.200 0.025 0.000 2.265 201 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 201 E C 1.311 177.919 176.600 0.012 0.000 0.996 201 E CA 0.874 57.301 56.400 0.045 0.000 0.832 201 E CB 0.211 29.974 29.700 0.106 0.000 0.756 201 E HN 0.461 nan 8.360 nan 0.000 0.491 202 Q N 0.456 120.224 119.800 -0.054 0.000 2.204 202 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 202 Q C -0.386 175.513 176.000 -0.167 0.000 0.861 202 Q CA 0.145 55.907 55.803 -0.067 0.000 0.971 202 Q CB 0.739 29.447 28.738 -0.050 0.000 1.095 202 Q HN 0.081 nan 8.270 nan 0.000 0.486 203 R N 0.638 121.023 120.500 -0.191 0.000 2.670 203 R HA 0.421 4.761 4.340 -0.000 0.000 0.289 203 R C -0.035 176.212 176.300 -0.089 0.000 0.965 203 R CA -0.685 55.301 56.100 -0.190 0.000 0.899 203 R CB 1.575 31.695 30.300 -0.300 0.000 1.173 203 R HN -0.037 nan 8.270 nan 0.000 0.456 204 K N 2.740 123.103 120.400 -0.061 0.000 2.469 204 K HA 0.040 4.359 4.320 -0.000 0.000 0.274 204 K C -1.247 175.340 176.600 -0.023 0.000 0.983 204 K CA -0.856 55.414 56.287 -0.029 0.000 0.974 204 K CB 0.476 32.966 32.500 -0.018 0.000 0.913 204 K HN 0.337 nan 8.250 nan 0.000 0.493 205 P HA 0.021 nan 4.420 nan 0.000 0.252 205 P C -0.636 176.666 177.300 0.002 0.000 1.265 205 P CA 0.103 63.203 63.100 -0.000 0.000 0.775 205 P CB -0.389 31.314 31.700 0.006 0.000 1.128 206 c N 1.112 119.710 118.600 -0.003 0.000 4.235 206 c HA -0.120 4.450 4.570 -0.000 0.000 0.301 206 c C 1.152 175.252 174.090 0.016 0.000 1.409 206 c CA 0.944 57.275 56.329 0.005 0.000 2.024 206 c CB -3.120 39.393 42.510 0.006 0.000 1.286 206 c HN 0.518 nan 8.230 nan 0.000 0.746 207 D N -0.358 120.054 120.400 0.021 0.000 2.395 207 D HA 0.165 4.805 4.640 -0.000 0.000 0.213 207 D C 0.582 176.906 176.300 0.040 0.000 1.110 207 D CA 0.853 54.870 54.000 0.028 0.000 0.835 207 D CB 0.074 40.891 40.800 0.028 0.000 0.965 207 D HN 0.711 nan 8.370 nan 0.000 0.505 208 T N -1.753 112.828 114.554 0.044 0.000 2.930 208 T HA 0.728 5.078 4.350 -0.000 0.000 0.290 208 T C -0.086 174.649 174.700 0.059 0.000 1.052 208 T CA -0.964 61.172 62.100 0.059 0.000 1.017 208 T CB 2.349 71.263 68.868 0.077 0.000 1.137 208 T HN 0.236 nan 8.240 nan 0.000 0.511 209 M N -0.169 119.470 119.600 0.064 0.000 2.534 209 M HA 0.595 5.075 4.480 -0.000 0.000 0.280 209 M C -1.511 174.828 176.300 0.064 0.000 1.217 209 M CA -1.083 54.255 55.300 0.063 0.000 0.893 209 M CB 2.317 34.946 32.600 0.049 0.000 1.730 209 M HN 0.704 nan 8.290 nan 0.000 0.483 210 K N 2.179 122.619 120.400 0.067 0.000 2.205 210 K HA 0.687 5.007 4.320 -0.000 0.000 0.279 210 K C -1.126 175.495 176.600 0.034 0.000 1.027 210 K CA -0.647 55.673 56.287 0.055 0.000 0.932 210 K CB 1.321 33.861 32.500 0.066 0.000 1.032 210 K HN 0.697 nan 8.250 nan 0.000 0.466 211 V N 0.504 120.430 119.914 0.019 0.000 2.823 211 V HA 0.870 4.990 4.120 -0.000 0.000 0.312 211 V C 0.133 176.227 176.094 0.001 0.000 1.072 211 V CA 0.016 62.322 62.300 0.008 0.000 0.937 211 V CB 0.703 32.526 31.823 0.001 0.000 1.013 211 V HN 1.100 nan 8.190 nan 0.000 0.430 212 G N 2.148 110.949 108.800 0.001 0.000 2.796 212 G HA2 0.333 4.293 3.960 -0.000 0.000 0.226 212 G HA3 0.333 4.293 3.960 -0.000 0.000 0.226 212 G C 0.209 175.109 174.900 -0.000 0.000 1.381 212 G CA -0.007 45.095 45.100 0.002 0.000 0.867 212 G HN 2.120 nan 8.290 nan 0.000 0.552 213 G N -0.573 108.228 108.800 0.002 0.000 2.522 213 G HA2 0.561 4.521 3.960 -0.000 0.000 0.304 213 G HA3 0.561 4.521 3.960 -0.000 0.000 0.304 213 G C 0.111 174.998 174.900 -0.022 0.000 1.210 213 G CA -0.189 44.905 45.100 -0.009 0.000 0.960 213 G HN 0.851 nan 8.290 nan 0.000 0.497 214 N N -0.546 118.124 118.700 -0.051 0.000 2.453 214 N HA 0.086 4.826 4.740 -0.000 0.000 0.253 214 N C 1.408 176.857 175.510 -0.101 0.000 1.252 214 N CA -0.346 52.644 53.050 -0.100 0.000 0.917 214 N CB 1.380 39.787 38.487 -0.133 0.000 1.117 214 N HN 0.303 nan 8.380 nan 0.000 0.442 215 L N -0.525 120.569 121.223 -0.214 0.000 2.446 215 L HA 0.085 4.425 4.340 -0.000 0.000 0.219 215 L C 0.292 176.983 176.870 -0.298 0.000 1.116 215 L CA 0.535 55.221 54.840 -0.258 0.000 0.844 215 L CB -0.357 41.314 42.059 -0.646 0.000 0.970 215 L HN 0.613 nan 8.230 nan 0.000 0.457 216 D N -2.139 118.039 120.400 -0.370 0.000 2.677 216 D HA 0.292 4.932 4.640 -0.000 0.000 0.298 216 D C -0.990 175.171 176.300 -0.231 0.000 1.250 216 D CA -0.518 53.309 54.000 -0.287 0.000 0.888 216 D CB 1.543 42.060 40.800 -0.472 0.000 1.397 216 D HN -0.276 nan 8.370 nan 0.000 0.461 217 S N -0.818 114.774 115.700 -0.181 0.000 2.594 217 S HA 0.692 5.162 4.470 -0.000 0.000 0.296 217 S C -0.594 173.893 174.600 -0.188 0.000 1.124 217 S CA -0.943 57.152 58.200 -0.176 0.000 1.011 217 S CB 1.478 64.602 63.200 -0.128 0.000 1.016 217 S HN 0.630 nan 8.310 nan 0.000 0.485 218 K N 0.759 121.018 120.400 -0.235 0.000 2.428 218 K HA 0.879 5.199 4.320 -0.000 0.000 0.279 218 K C -0.600 175.799 176.600 -0.334 0.000 1.041 218 K CA -1.331 54.804 56.287 -0.254 0.000 0.887 218 K CB 1.213 33.566 32.500 -0.246 0.000 1.535 218 K HN 0.651 nan 8.250 nan 0.000 0.417 219 G N -0.147 108.434 108.800 -0.365 0.000 2.692 219 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 219 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 219 G C -1.957 172.674 174.900 -0.449 0.000 1.423 219 G CA -0.614 44.203 45.100 -0.472 0.000 0.843 219 G HN 0.291 nan 8.290 nan 0.000 0.486 220 Y N -0.252 119.721 120.300 -0.544 0.000 2.320 220 Y HA 0.703 5.253 4.550 -0.000 0.000 0.324 220 Y C 0.940 176.424 175.900 -0.694 0.000 1.190 220 Y CA -0.814 56.903 58.100 -0.638 0.000 1.215 220 Y CB 1.970 39.904 38.460 -0.876 0.000 1.221 220 Y HN 0.732 nan 8.280 nan 0.000 0.486 221 G N 1.800 110.587 108.800 -0.022 0.000 2.619 221 G HA2 0.621 4.581 3.960 -0.000 0.000 0.296 221 G HA3 0.621 4.581 3.960 -0.000 0.000 0.296 221 G C -1.457 173.834 174.900 0.652 0.000 1.334 221 G CA -0.964 44.321 45.100 0.308 0.000 0.934 221 G HN 0.541 nan 8.290 nan 0.000 0.476 222 I N 1.292 122.198 120.570 0.561 0.000 2.441 222 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 222 I C 0.761 176.985 176.117 0.178 0.000 1.049 222 I CA -0.261 61.231 61.300 0.320 0.000 1.381 222 I CB 1.481 39.584 38.000 0.172 0.000 1.409 222 I HN 0.527 nan 8.210 nan 0.000 0.523 223 A N 4.965 127.783 122.820 -0.004 0.000 2.340 223 A HA 0.877 5.197 4.320 -0.000 0.000 0.331 223 A C -0.173 177.278 177.584 -0.221 0.000 1.140 223 A CA -0.396 51.468 52.037 -0.288 0.000 0.801 223 A CB 1.313 19.954 19.000 -0.599 0.000 1.234 223 A HN 0.722 nan 8.150 nan 0.000 0.469 224 T N -0.729 113.673 114.554 -0.255 0.000 2.883 224 T HA 0.727 5.077 4.350 -0.000 0.000 0.301 224 T C -3.231 171.335 174.700 -0.224 0.000 1.158 224 T CA -1.980 60.003 62.100 -0.195 0.000 1.007 224 T CB 1.437 70.225 68.868 -0.135 0.000 1.186 224 T HN 0.298 nan 8.240 nan 0.000 0.499 225 P HA 0.205 nan 4.420 nan 0.000 0.269 225 P C -0.358 176.844 177.300 -0.163 0.000 1.209 225 P CA -0.428 62.558 63.100 -0.190 0.000 0.776 225 P CB 0.353 31.963 31.700 -0.150 0.000 0.876 226 K N 2.019 122.318 120.400 -0.167 0.000 2.472 226 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 226 K C 1.104 177.649 176.600 -0.092 0.000 1.028 226 K CA 1.254 57.465 56.287 -0.127 0.000 1.045 226 K CB -0.662 31.766 32.500 -0.120 0.000 0.902 226 K HN 0.840 nan 8.250 nan 0.000 0.478 227 G N 2.142 110.898 108.800 -0.073 0.000 2.149 227 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.235 227 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.235 227 G C 0.030 174.896 174.900 -0.057 0.000 1.018 227 G CA 0.370 45.438 45.100 -0.055 0.000 0.728 227 G HN 0.590 nan 8.290 nan 0.000 0.508 228 S N -0.030 115.628 115.700 -0.069 0.000 2.548 228 S HA 0.528 4.997 4.470 -0.000 0.000 0.277 228 S C 1.848 176.416 174.600 -0.053 0.000 1.315 228 S CA 0.779 58.936 58.200 -0.071 0.000 1.050 228 S CB 0.910 64.055 63.200 -0.092 0.000 0.918 228 S HN 1.495 nan 8.310 nan 0.000 0.497 229 S N 4.798 120.468 115.700 -0.049 0.000 2.603 229 S HA 0.061 4.531 4.470 -0.000 0.000 0.229 229 S C 1.385 175.967 174.600 -0.030 0.000 0.972 229 S CA 0.285 58.465 58.200 -0.033 0.000 0.935 229 S CB -0.394 62.789 63.200 -0.029 0.000 0.769 229 S HN 0.737 nan 8.310 nan 0.000 0.536 230 L N 0.561 121.755 121.223 -0.049 0.000 2.298 230 L HA 0.247 4.586 4.340 -0.000 0.000 0.209 230 L C 2.839 179.701 176.870 -0.014 0.000 1.084 230 L CA 0.548 55.362 54.840 -0.042 0.000 0.816 230 L CB -1.119 40.876 42.059 -0.107 0.000 0.967 230 L HN 0.482 nan 8.230 nan 0.000 0.460 231 G N 1.074 109.856 108.800 -0.030 0.000 2.681 231 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.220 231 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.220 231 G C 1.232 176.138 174.900 0.010 0.000 1.210 231 G CA 1.720 46.809 45.100 -0.017 0.000 0.783 231 G HN 0.402 nan 8.290 nan 0.000 0.609 232 N N 1.088 119.794 118.700 0.010 0.000 2.021 232 N HA -0.092 4.648 4.740 -0.000 0.000 0.198 232 N C 2.436 177.966 175.510 0.034 0.000 1.041 232 N CA 2.604 55.667 53.050 0.021 0.000 0.862 232 N CB -0.552 37.944 38.487 0.016 0.000 1.048 232 N HN 0.362 nan 8.380 nan 0.000 0.427 233 A N -0.104 122.741 122.820 0.042 0.000 1.877 233 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 233 A C 2.511 180.136 177.584 0.068 0.000 1.186 233 A CA 1.804 53.878 52.037 0.061 0.000 0.620 233 A CB -1.064 17.986 19.000 0.084 0.000 0.822 233 A HN 0.217 nan 8.150 nan 0.000 0.443 234 V N 0.914 120.873 119.914 0.075 0.000 2.332 234 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 234 V C 2.466 178.593 176.094 0.054 0.000 1.055 234 V CA 2.437 64.780 62.300 0.072 0.000 1.038 234 V CB -1.116 30.749 31.823 0.070 0.000 0.651 234 V HN 0.802 nan 8.190 nan 0.000 0.450 235 N N 0.075 118.808 118.700 0.055 0.000 2.084 235 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 235 N C 1.544 177.082 175.510 0.047 0.000 1.030 235 N CA 1.490 54.576 53.050 0.059 0.000 0.849 235 N CB -0.287 38.232 38.487 0.054 0.000 1.012 235 N HN 0.248 nan 8.380 nan 0.000 0.423 236 L N 0.571 121.818 121.223 0.040 0.000 2.079 236 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 236 L C 2.310 179.194 176.870 0.024 0.000 1.081 236 L CA 1.652 56.513 54.840 0.035 0.000 0.752 236 L CB -1.363 40.719 42.059 0.039 0.000 0.896 236 L HN 0.306 nan 8.230 nan 0.000 0.433 237 A N -1.314 121.515 122.820 0.014 0.000 1.898 237 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 237 A C 2.390 179.927 177.584 -0.078 0.000 1.181 237 A CA 1.676 53.687 52.037 -0.044 0.000 0.620 237 A CB -0.808 18.161 19.000 -0.052 0.000 0.819 237 A HN 0.201 nan 8.150 nan 0.000 0.442 238 V N 0.254 120.157 119.914 -0.017 0.000 2.343 238 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 238 V C 2.569 178.678 176.094 0.025 0.000 1.051 238 V CA 1.960 64.271 62.300 0.018 0.000 1.036 238 V CB -0.756 31.126 31.823 0.099 0.000 0.654 238 V HN 0.570 nan 8.190 nan 0.000 0.451 239 L N -0.264 120.976 121.223 0.028 0.000 2.046 239 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 239 L C 2.593 179.471 176.870 0.013 0.000 1.077 239 L CA 1.974 56.830 54.840 0.027 0.000 0.747 239 L CB -0.633 41.442 42.059 0.028 0.000 0.896 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 K N 0.687 121.086 120.400 -0.002 0.000 2.057 240 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 240 K C 2.159 178.742 176.600 -0.028 0.000 1.049 240 K CA 1.265 57.551 56.287 -0.002 0.000 0.931 240 K CB -0.063 32.446 32.500 0.015 0.000 0.714 240 K HN 0.222 nan 8.250 nan 0.000 0.440 241 L N 0.943 122.111 121.223 -0.090 0.000 2.083 241 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 241 L C 2.344 179.206 176.870 -0.014 0.000 1.083 241 L CA 1.224 56.008 54.840 -0.094 0.000 0.752 241 L CB -0.558 41.412 42.059 -0.148 0.000 0.899 241 L HN 0.342 nan 8.230 nan 0.000 0.433 242 N N 0.393 119.101 118.700 0.015 0.000 2.171 242 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 242 N C 1.719 177.246 175.510 0.030 0.000 1.021 242 N CA 1.290 54.364 53.050 0.040 0.000 0.854 242 N CB 0.085 38.604 38.487 0.053 0.000 0.994 242 N HN 0.261 nan 8.380 nan 0.000 0.426 243 E N -0.398 119.815 120.200 0.022 0.000 2.204 243 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 243 E C 1.438 178.053 176.600 0.025 0.000 0.989 243 E CA 0.672 57.086 56.400 0.022 0.000 0.824 243 E CB 0.019 29.732 29.700 0.022 0.000 0.756 243 E HN 0.549 nan 8.360 nan 0.000 0.477 244 Q N -0.943 118.872 119.800 0.026 0.000 2.403 244 Q HA 0.067 4.407 4.340 -0.000 0.000 0.203 244 Q C 0.976 176.994 176.000 0.030 0.000 0.932 244 Q CA 0.424 56.246 55.803 0.032 0.000 0.945 244 Q CB 0.857 29.621 28.738 0.042 0.000 1.045 244 Q HN 0.382 nan 8.270 nan 0.000 0.511 245 G N 0.964 109.783 108.800 0.031 0.000 2.159 245 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 245 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 245 G C 0.564 175.490 174.900 0.044 0.000 0.977 245 G CA 0.309 45.431 45.100 0.037 0.000 0.652 245 G HN 0.395 nan 8.290 nan 0.000 0.531 246 L N 0.298 121.541 121.223 0.034 0.000 2.093 246 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 246 L C 2.706 179.603 176.870 0.045 0.000 1.085 246 L CA 2.228 57.084 54.840 0.027 0.000 0.755 246 L CB -0.694 41.361 42.059 -0.007 0.000 0.904 246 L HN 0.481 nan 8.230 nan 0.000 0.435 247 L N -0.392 120.874 121.223 0.071 0.000 2.083 247 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 247 L C 2.267 179.261 176.870 0.206 0.000 1.083 247 L CA 1.257 56.189 54.840 0.154 0.000 0.752 247 L CB -0.707 41.470 42.059 0.197 0.000 0.899 247 L HN 0.233 nan 8.230 nan 0.000 0.433 248 D N 0.071 120.555 120.400 0.140 0.000 2.149 248 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 248 D C 2.100 178.495 176.300 0.158 0.000 0.972 248 D CA 0.937 55.019 54.000 0.136 0.000 0.835 248 D CB 0.009 40.861 40.800 0.086 0.000 0.966 248 D HN 0.218 nan 8.370 nan 0.000 0.476 249 K N 0.704 121.178 120.400 0.124 0.000 2.032 249 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 249 K C 2.219 178.915 176.600 0.159 0.000 1.048 249 K CA 0.789 57.144 56.287 0.113 0.000 0.927 249 K CB -0.115 32.428 32.500 0.071 0.000 0.712 249 K HN 0.104 nan 8.250 nan 0.000 0.441 250 L N 0.658 121.991 121.223 0.184 0.000 2.056 250 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 250 L C 2.622 179.844 176.870 0.588 0.000 1.078 250 L CA 1.231 56.241 54.840 0.284 0.000 0.749 250 L CB -0.478 41.561 42.059 -0.034 0.000 0.901 250 L HN 0.175 nan 8.230 nan 0.000 0.433 251 K N 1.032 121.770 120.400 0.563 0.000 2.009 251 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 251 K C 1.669 178.526 176.600 0.427 0.000 1.049 251 K CA 1.940 58.476 56.287 0.415 0.000 0.929 251 K CB -0.327 32.231 32.500 0.097 0.000 0.714 251 K HN 0.308 nan 8.250 nan 0.000 0.440 252 N N -0.079 118.839 118.700 0.364 0.000 2.166 252 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 252 N C 1.662 177.355 175.510 0.304 0.000 1.019 252 N CA 1.159 54.461 53.050 0.419 0.000 0.856 252 N CB -0.118 38.538 38.487 0.282 0.000 0.993 252 N HN 0.228 nan 8.380 nan 0.000 0.426 253 K N 0.422 120.940 120.400 0.198 0.000 2.026 253 K HA -0.152 4.167 4.320 -0.000 0.000 0.208 253 K C 1.192 177.707 176.600 -0.142 0.000 1.048 253 K CA 1.373 57.634 56.287 -0.044 0.000 0.929 253 K CB -0.082 32.298 32.500 -0.199 0.000 0.713 253 K HN 0.268 nan 8.250 nan 0.000 0.439 254 W N -0.961 120.510 121.300 0.286 0.000 2.863 254 W HA 0.058 4.718 4.660 -0.000 0.000 0.258 254 W C 1.860 178.416 176.519 0.061 0.000 1.298 254 W CA -0.484 56.963 57.345 0.169 0.000 1.451 254 W CB 0.087 29.630 29.460 0.138 0.000 1.107 254 W HN 0.208 nan 8.180 nan 0.000 0.641 255 W N -2.185 119.129 121.300 0.023 0.000 2.728 255 W HA -0.018 4.642 4.660 0.000 0.000 0.270 255 W C 1.416 177.629 176.519 -0.509 0.000 1.150 255 W CA 0.761 57.924 57.345 -0.303 0.000 1.518 255 W CB -0.582 28.420 29.460 -0.764 0.000 1.069 255 W HN -0.088 nan 8.180 nan 0.000 0.590 256 Y N 0.350 120.852 120.300 0.336 0.000 2.382 256 Y HA 0.007 4.557 4.550 -0.000 0.000 0.292 256 Y C 2.194 178.148 175.900 0.091 0.000 1.151 256 Y CA 0.343 58.548 58.100 0.176 0.000 1.198 256 Y CB -1.197 37.354 38.460 0.152 0.000 1.195 256 Y HN -0.261 nan 8.280 nan 0.000 0.530 257 D N 1.120 121.637 120.400 0.195 0.000 2.106 257 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 257 D C 1.015 177.326 176.300 0.018 0.000 0.997 257 D CA 1.549 55.594 54.000 0.075 0.000 0.834 257 D CB -0.344 40.462 40.800 0.009 0.000 0.956 257 D HN 0.304 nan 8.370 nan 0.000 0.448 258 K N 0.987 121.375 120.400 -0.021 0.000 2.589 258 K HA 0.197 4.517 4.320 -0.000 0.000 0.204 258 K C 0.906 177.503 176.600 -0.004 0.000 1.029 258 K CA -0.352 55.913 56.287 -0.037 0.000 1.177 258 K CB 0.302 32.756 32.500 -0.077 0.000 0.902 258 K HN 0.018 nan 8.250 nan 0.000 0.501 259 G N 0.897 109.710 108.800 0.023 0.000 2.634 259 G HA2 0.003 3.963 3.960 -0.000 0.000 0.255 259 G HA3 0.003 3.963 3.960 -0.000 0.000 0.255 259 G C 0.047 174.946 174.900 -0.002 0.000 1.205 259 G CA -0.356 44.751 45.100 0.012 0.000 0.884 259 G HN 0.315 nan 8.290 nan 0.000 0.549 260 E N -1.077 119.111 120.200 -0.021 0.000 2.676 260 E HA 0.158 4.508 4.350 -0.000 0.000 0.225 260 E C -0.076 176.521 176.600 -0.006 0.000 0.944 260 E CA -0.316 56.074 56.400 -0.016 0.000 1.156 260 E CB 0.748 30.426 29.700 -0.035 0.000 1.117 260 E HN 0.334 nan 8.360 nan 0.000 0.523 261 c N 0.000 118.604 118.600 0.006 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.338 56.329 0.015 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568