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 3a6k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKSVFVGELT WKEYEARVAA GDCVLMLPVG ALEQHGHHMC MNVDVLLPTA DATA SEQUENCE VCKRVAERIG ALVMPGLQYG YKSQQKSGGG NHFPGTTSLD GATLTGTVQD DATA SEQUENCE IIRELARHGA RRLVLMNGHY QNSMFIVEGI DLALRELRYA GIQDFKVVVL DATA SEQUENCE SYWDFVKDPA VIQQLYPEGF LGWDIEHGGV FETSLMLALY PDLVDLDRVV DATA SEQUENCE DHPPATFPPY DVFPVDPART PAPGTLSSAK TASREKGELI LEVCVQGIAD DATA SEQUENCE AIREEFPPT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 K N 2.086 122.495 120.400 0.015 0.000 2.005 3 K HA 0.188 4.508 4.320 -0.000 0.000 0.206 3 K C 1.002 177.627 176.600 0.042 0.000 1.044 3 K CA 1.508 57.813 56.287 0.030 0.000 0.942 3 K CB 0.023 32.547 32.500 0.040 0.000 0.727 3 K HN 0.511 nan 8.250 nan 0.000 0.439 4 S N -1.458 114.275 115.700 0.055 0.000 2.757 4 S HA 0.139 4.609 4.470 -0.000 0.000 0.285 4 S C 0.674 175.281 174.600 0.011 0.000 1.196 4 S CA -0.401 57.836 58.200 0.061 0.000 0.856 4 S CB 0.997 64.291 63.200 0.158 0.000 1.212 4 S HN -0.036 nan 8.310 nan 0.000 0.516 5 V N -1.908 117.959 119.914 -0.078 0.000 3.406 5 V HA 0.468 4.588 4.120 -0.000 0.000 0.263 5 V C 0.093 176.003 176.094 -0.307 0.000 1.172 5 V CA 0.327 62.489 62.300 -0.231 0.000 1.140 5 V CB -1.299 30.300 31.823 -0.374 0.000 0.784 5 V HN 0.546 nan 8.190 nan 0.000 0.467 6 F N 0.449 120.416 119.950 0.028 0.000 2.413 6 F HA 0.465 4.992 4.527 -0.000 0.000 0.359 6 F C 1.490 177.316 175.800 0.044 0.000 1.122 6 F CA -0.196 57.824 58.000 0.033 0.000 1.160 6 F CB 1.415 40.428 39.000 0.023 0.000 1.146 6 F HN -0.203 nan 8.300 nan 0.000 0.514 7 V N 3.429 123.460 119.914 0.196 0.000 2.380 7 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 7 V C 2.359 178.517 176.094 0.107 0.000 1.063 7 V CA 2.373 64.761 62.300 0.148 0.000 1.055 7 V CB -1.126 30.759 31.823 0.103 0.000 0.657 7 V HN 1.058 nan 8.190 nan 0.000 0.455 8 G N -0.577 108.299 108.800 0.126 0.000 2.470 8 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 8 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 8 G C 1.327 176.270 174.900 0.071 0.000 1.121 8 G CA 0.657 45.801 45.100 0.073 0.000 0.766 8 G HN 0.630 nan 8.290 nan 0.000 0.553 9 E N -0.455 119.811 120.200 0.111 0.000 2.479 9 E HA 0.218 4.568 4.350 -0.000 0.000 0.193 9 E C 0.366 177.016 176.600 0.083 0.000 1.049 9 E CA -0.314 56.139 56.400 0.089 0.000 0.870 9 E CB 0.292 30.062 29.700 0.116 0.000 0.944 9 E HN 0.350 nan 8.360 nan 0.000 0.492 10 L N 1.236 122.515 121.223 0.093 0.000 2.375 10 L HA 0.261 4.600 4.340 -0.000 0.000 0.268 10 L C 0.873 177.794 176.870 0.085 0.000 1.058 10 L CA -0.814 54.080 54.840 0.089 0.000 0.803 10 L CB 1.158 43.292 42.059 0.125 0.000 1.212 10 L HN -0.020 nan 8.230 nan 0.000 0.451 11 T N -3.249 111.345 114.554 0.067 0.000 2.874 11 T HA 0.068 4.418 4.350 -0.000 0.000 0.281 11 T C 1.161 175.937 174.700 0.126 0.000 0.994 11 T CA -0.703 61.441 62.100 0.074 0.000 1.015 11 T CB 0.938 69.796 68.868 -0.017 0.000 1.028 11 T HN 0.802 nan 8.240 nan 0.000 0.523 12 W N 0.860 122.173 121.300 0.023 0.000 2.392 12 W HA 0.003 4.663 4.660 -0.000 0.000 0.279 12 W C 0.871 177.439 176.519 0.081 0.000 1.225 12 W CA 0.422 57.792 57.345 0.042 0.000 1.233 12 W CB -0.813 28.644 29.460 -0.006 0.000 1.122 12 W HN 0.471 nan 8.180 nan 0.000 0.561 13 K N 1.453 121.526 120.400 -0.546 0.000 2.103 13 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 13 K C 1.841 178.314 176.600 -0.212 0.000 1.052 13 K CA 1.625 57.562 56.287 -0.582 0.000 0.945 13 K CB -0.620 31.480 32.500 -0.667 0.000 0.722 13 K HN 0.367 nan 8.250 nan 0.000 0.443 14 E N -0.174 119.962 120.200 -0.107 0.000 2.077 14 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 14 E C 1.988 178.602 176.600 0.023 0.000 0.989 14 E CA 1.075 57.453 56.400 -0.036 0.000 0.800 14 E CB -0.291 29.409 29.700 0.001 0.000 0.746 14 E HN 0.276 nan 8.360 nan 0.000 0.452 15 Y N 1.996 122.282 120.300 -0.023 0.000 2.145 15 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 15 Y C 2.308 178.210 175.900 0.003 0.000 1.145 15 Y CA 2.058 60.162 58.100 0.007 0.000 1.148 15 Y CB -0.111 38.375 38.460 0.043 0.000 0.981 15 Y HN -0.012 nan 8.280 nan 0.000 0.507 16 E N 0.064 120.297 120.200 0.055 0.000 2.085 16 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 16 E C 2.230 178.758 176.600 -0.119 0.000 0.994 16 E CA 1.233 57.616 56.400 -0.028 0.000 0.801 16 E CB -0.361 29.390 29.700 0.086 0.000 0.743 16 E HN 0.573 nan 8.360 nan 0.000 0.453 17 A N 1.280 124.032 122.820 -0.113 0.000 1.933 17 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 17 A C 2.164 179.674 177.584 -0.123 0.000 1.175 17 A CA 1.178 53.151 52.037 -0.108 0.000 0.628 17 A CB -0.362 18.579 19.000 -0.098 0.000 0.814 17 A HN 0.132 nan 8.150 nan 0.000 0.444 18 R N -0.455 119.951 120.500 -0.156 0.000 2.075 18 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 18 R C 2.100 178.275 176.300 -0.208 0.000 1.126 18 R CA 1.434 57.434 56.100 -0.167 0.000 0.963 18 R CB -1.248 28.953 30.300 -0.165 0.000 0.858 18 R HN 0.428 nan 8.270 nan 0.000 0.435 19 V N 1.500 121.227 119.914 -0.312 0.000 2.427 19 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 19 V C 2.497 178.499 176.094 -0.155 0.000 1.051 19 V CA 1.655 63.789 62.300 -0.277 0.000 1.048 19 V CB -0.851 30.744 31.823 -0.379 0.000 0.666 19 V HN 0.295 nan 8.190 nan 0.000 0.456 20 A N 0.184 122.929 122.820 -0.124 0.000 2.076 20 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 20 A C 2.421 179.964 177.584 -0.070 0.000 1.160 20 A CA 1.721 53.714 52.037 -0.074 0.000 0.653 20 A CB -0.632 18.334 19.000 -0.058 0.000 0.801 20 A HN 0.585 nan 8.150 nan 0.000 0.455 21 A N -1.629 121.140 122.820 -0.086 0.000 1.986 21 A HA 0.194 4.514 4.320 -0.000 0.000 0.220 21 A C 2.309 179.854 177.584 -0.064 0.000 1.171 21 A CA 2.004 53.998 52.037 -0.072 0.000 0.640 21 A CB -0.937 18.014 19.000 -0.082 0.000 0.811 21 A HN 1.928 nan 8.150 nan 0.000 0.451 22 G N -0.999 107.756 108.800 -0.075 0.000 2.232 22 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 22 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 22 G C 0.187 175.040 174.900 -0.078 0.000 0.996 22 G CA 0.928 45.989 45.100 -0.065 0.000 0.626 22 G HN 1.126 nan 8.290 nan 0.000 0.509 23 D N -0.425 119.921 120.400 -0.090 0.000 2.760 23 D HA 0.314 4.954 4.640 -0.000 0.000 0.314 23 D C 0.514 176.729 176.300 -0.142 0.000 1.464 23 D CA 0.104 54.044 54.000 -0.099 0.000 0.797 23 D CB -0.828 39.938 40.800 -0.055 0.000 1.149 23 D HN 0.415 nan 8.370 nan 0.000 0.455 24 C N 1.002 120.203 119.300 -0.166 0.000 2.648 24 C HA 0.428 4.888 4.460 -0.000 0.000 0.419 24 C C 0.363 175.200 174.990 -0.254 0.000 1.352 24 C CA -0.022 58.884 59.018 -0.185 0.000 1.816 24 C CB -0.219 27.406 27.740 -0.192 0.000 2.598 24 C HN 0.237 nan 8.230 nan 0.000 0.598 25 V N 8.216 127.984 119.914 -0.243 0.000 2.398 25 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 25 V C 0.119 176.093 176.094 -0.200 0.000 1.026 25 V CA -0.264 61.838 62.300 -0.330 0.000 0.868 25 V CB 1.333 32.977 31.823 -0.299 0.000 0.982 25 V HN 0.726 nan 8.190 nan 0.000 0.443 26 L N 5.688 126.800 121.223 -0.185 0.000 2.334 26 L HA 0.669 5.009 4.340 -0.000 0.000 0.276 26 L C -0.370 176.482 176.870 -0.031 0.000 1.014 26 L CA -0.452 54.357 54.840 -0.051 0.000 0.815 26 L CB 1.912 43.992 42.059 0.034 0.000 1.268 26 L HN 0.494 nan 8.230 nan 0.000 0.428 27 M N 4.317 123.918 119.600 0.001 0.000 2.393 27 M HA 0.475 4.955 4.480 -0.000 0.000 0.316 27 M C -1.339 174.992 176.300 0.052 0.000 1.087 27 M CA -0.695 54.617 55.300 0.019 0.000 0.937 27 M CB 2.766 35.360 32.600 -0.010 0.000 1.668 27 M HN 0.289 nan 8.290 nan 0.000 0.438 28 L N 5.459 126.723 121.223 0.068 0.000 2.372 28 L HA 0.656 4.995 4.340 -0.000 0.000 0.273 28 L C -2.778 174.143 176.870 0.085 0.000 0.989 28 L CA -1.567 53.323 54.840 0.083 0.000 0.841 28 L CB 1.641 43.753 42.059 0.087 0.000 1.225 28 L HN 0.297 nan 8.230 nan 0.000 0.414 29 P HA 0.301 nan 4.420 nan 0.000 0.280 29 P C -1.280 176.082 177.300 0.102 0.000 1.244 29 P CA -0.190 62.970 63.100 0.101 0.000 0.784 29 P CB 1.282 33.047 31.700 0.108 0.000 0.913 30 V N 3.399 123.384 119.914 0.118 0.000 2.380 30 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 30 V C 0.726 176.918 176.094 0.163 0.000 1.015 30 V CA -0.164 62.213 62.300 0.129 0.000 0.834 30 V CB 1.104 33.007 31.823 0.133 0.000 1.009 30 V HN 0.765 nan 8.190 nan 0.000 0.428 31 G N 2.932 111.808 108.800 0.127 0.000 3.247 31 G HA2 0.977 4.937 3.960 -0.000 0.000 0.163 31 G HA3 0.977 4.937 3.960 -0.000 0.000 0.163 31 G C -0.498 174.436 174.900 0.058 0.000 1.206 31 G CA -0.147 45.032 45.100 0.131 0.000 0.918 31 G HN 1.265 nan 8.290 nan 0.000 0.625 32 A N -1.910 120.877 122.820 -0.055 0.000 2.567 32 A HA 0.546 4.865 4.320 -0.000 0.000 0.291 32 A C -2.165 175.318 177.584 -0.168 0.000 1.048 32 A CA -0.488 51.440 52.037 -0.182 0.000 0.661 32 A CB 1.227 19.895 19.000 -0.553 0.000 1.288 32 A HN 1.377 nan 8.150 nan 0.000 0.424 33 L N 1.248 122.378 121.223 -0.156 0.000 2.283 33 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 33 L C -0.095 176.764 176.870 -0.018 0.000 1.033 33 L CA 0.342 55.121 54.840 -0.102 0.000 0.848 33 L CB 0.459 42.457 42.059 -0.102 0.000 1.226 33 L HN 0.770 nan 8.230 nan 0.000 0.429 34 E N 2.262 122.487 120.200 0.043 0.000 2.340 34 E HA 0.377 4.727 4.350 -0.000 0.000 0.273 34 E C -1.235 175.488 176.600 0.204 0.000 0.891 34 E CA -0.895 55.565 56.400 0.101 0.000 0.757 34 E CB 1.558 31.318 29.700 0.099 0.000 1.231 34 E HN 0.617 nan 8.360 nan 0.000 0.439 35 Q N 1.854 121.703 119.800 0.082 0.000 2.361 35 Q HA 0.110 4.450 4.340 -0.000 0.000 0.276 35 Q C -1.022 174.984 176.000 0.010 0.000 1.022 35 Q CA 0.734 56.563 55.803 0.043 0.000 0.898 35 Q CB 0.496 29.171 28.738 -0.105 0.000 1.246 35 Q HN 0.493 nan 8.270 nan 0.000 0.410 36 H N 1.915 120.935 119.070 -0.082 0.000 2.624 36 H HA 0.484 5.040 4.556 -0.000 0.000 0.233 36 H C 0.343 175.550 175.328 -0.202 0.000 1.376 36 H CA 0.481 56.409 56.048 -0.201 0.000 1.137 36 H CB 0.583 30.200 29.762 -0.242 0.000 1.867 36 H HN 1.100 nan 8.280 nan 0.000 0.547 37 G N -0.210 108.571 108.800 -0.031 0.000 2.645 37 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.239 37 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.239 37 G C 0.455 175.513 174.900 0.264 0.000 1.331 37 G CA 0.145 45.303 45.100 0.097 0.000 0.890 37 G HN 0.665 nan 8.290 nan 0.000 0.572 38 H N 0.357 119.551 119.070 0.205 0.000 2.563 38 H HA 0.068 4.624 4.556 -0.000 0.000 0.264 38 H C 2.043 177.476 175.328 0.175 0.000 0.957 38 H CA 0.759 56.905 56.048 0.164 0.000 1.173 38 H CB 0.217 30.075 29.762 0.160 0.000 1.420 38 H HN 0.660 nan 8.280 nan 0.000 0.551 39 H N -0.762 118.405 119.070 0.161 0.000 2.595 39 H HA 0.235 4.791 4.556 -0.000 0.000 0.265 39 H C 0.468 175.840 175.328 0.073 0.000 0.953 39 H CA -0.022 56.086 56.048 0.099 0.000 1.197 39 H CB 0.464 30.268 29.762 0.071 0.000 1.438 39 H HN 0.161 nan 8.280 nan 0.000 0.531 40 M N 1.248 120.670 119.600 -0.297 0.000 2.644 40 M HA 0.338 4.818 4.480 -0.000 0.000 0.304 40 M C 0.118 176.352 176.300 -0.109 0.000 1.215 40 M CA -1.088 54.087 55.300 -0.209 0.000 0.871 40 M CB 3.038 35.451 32.600 -0.311 0.000 1.740 40 M HN 0.190 nan 8.290 nan 0.000 0.464 41 C N -0.116 119.117 119.300 -0.110 0.000 2.640 41 C HA 0.335 4.795 4.460 -0.000 0.000 0.330 41 C C 1.318 176.239 174.990 -0.116 0.000 1.416 41 C CA -0.545 58.416 59.018 -0.096 0.000 2.396 41 C CB -0.107 27.563 27.740 -0.118 0.000 2.330 41 C HN 1.001 nan 8.230 nan 0.000 0.704 42 M N 1.812 121.365 119.600 -0.079 0.000 2.428 42 M HA 0.069 4.549 4.480 -0.000 0.000 0.239 42 M C 0.913 177.145 176.300 -0.114 0.000 1.121 42 M CA 0.301 55.578 55.300 -0.038 0.000 1.019 42 M CB -0.537 32.073 32.600 0.017 0.000 1.485 42 M HN 0.917 nan 8.290 nan 0.000 0.484 43 N N -0.092 118.499 118.700 -0.182 0.000 2.279 43 N HA 0.053 4.793 4.740 -0.000 0.000 0.226 43 N C 0.820 176.195 175.510 -0.225 0.000 1.126 43 N CA -0.098 52.835 53.050 -0.194 0.000 0.846 43 N CB -0.605 37.764 38.487 -0.196 0.000 1.050 43 N HN -0.002 nan 8.380 nan 0.000 0.502 44 V N 0.751 120.466 119.914 -0.333 0.000 2.287 44 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 44 V C 1.306 177.340 176.094 -0.100 0.000 1.053 44 V CA 2.125 64.236 62.300 -0.316 0.000 1.027 44 V CB -0.456 30.968 31.823 -0.666 0.000 0.646 44 V HN 0.295 nan 8.190 nan 0.000 0.447 45 D N -0.578 119.806 120.400 -0.027 0.000 2.351 45 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 45 D C 1.812 178.193 176.300 0.135 0.000 0.968 45 D CA 0.778 54.884 54.000 0.177 0.000 0.899 45 D CB 0.051 41.004 40.800 0.255 0.000 0.907 45 D HN 0.377 nan 8.370 nan 0.000 0.514 46 V N -0.061 119.865 119.914 0.019 0.000 2.672 46 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 46 V C 2.421 178.518 176.094 0.004 0.000 1.059 46 V CA 0.360 62.663 62.300 0.005 0.000 1.081 46 V CB -0.034 31.746 31.823 -0.072 0.000 0.752 46 V HN 0.135 nan 8.190 nan 0.000 0.472 47 L N -0.332 120.860 121.223 -0.053 0.000 1.994 47 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 47 L C 2.450 179.358 176.870 0.062 0.000 1.071 47 L CA 1.698 56.509 54.840 -0.047 0.000 0.745 47 L CB -0.584 41.340 42.059 -0.225 0.000 0.892 47 L HN 0.288 nan 8.230 nan 0.000 0.431 48 L N -0.096 121.158 121.223 0.050 0.000 1.970 48 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 48 L C -0.028 176.763 176.870 -0.132 0.000 1.071 48 L CA 1.556 56.380 54.840 -0.025 0.000 0.751 48 L CB -2.202 39.867 42.059 0.016 0.000 0.889 48 L HN 0.253 nan 8.230 nan 0.000 0.432 49 P HA -0.138 nan 4.420 nan 0.000 0.217 49 P C 1.489 178.807 177.300 0.029 0.000 1.150 49 P CA 1.585 64.701 63.100 0.026 0.000 0.832 49 P CB -0.144 31.683 31.700 0.211 0.000 0.787 50 T N 0.284 114.882 114.554 0.074 0.000 2.746 50 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 50 T C 2.120 176.898 174.700 0.131 0.000 1.039 50 T CA 1.687 63.865 62.100 0.131 0.000 1.142 50 T CB -0.795 68.166 68.868 0.154 0.000 0.866 50 T HN 0.099 nan 8.240 nan 0.000 0.444 51 A N 1.007 123.881 122.820 0.090 0.000 1.902 51 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 51 A C 2.578 180.151 177.584 -0.018 0.000 1.181 51 A CA 1.333 53.408 52.037 0.064 0.000 0.623 51 A CB -0.966 18.063 19.000 0.049 0.000 0.818 51 A HN 0.361 nan 8.150 nan 0.000 0.443 52 V N -0.980 118.883 119.914 -0.085 0.000 2.358 52 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 52 V C 2.647 178.693 176.094 -0.080 0.000 1.047 52 V CA 1.909 64.139 62.300 -0.117 0.000 1.035 52 V CB -1.157 30.549 31.823 -0.195 0.000 0.658 52 V HN 0.707 nan 8.190 nan 0.000 0.452 53 C N -0.142 119.127 119.300 -0.050 0.000 2.413 53 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 53 C C 2.849 177.771 174.990 -0.114 0.000 1.236 53 C CA 1.663 60.645 59.018 -0.060 0.000 1.735 53 C CB -0.899 26.828 27.740 -0.021 0.000 2.031 53 C HN 0.621 nan 8.230 nan 0.000 0.474 54 K N 0.516 120.854 120.400 -0.104 0.000 2.044 54 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 54 K C 2.234 178.756 176.600 -0.131 0.000 1.049 54 K CA 1.676 57.851 56.287 -0.187 0.000 0.927 54 K CB -0.220 32.288 32.500 0.012 0.000 0.713 54 K HN 0.465 nan 8.250 nan 0.000 0.443 55 R N 0.018 120.471 120.500 -0.078 0.000 2.075 55 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 55 R C 2.361 178.615 176.300 -0.077 0.000 1.126 55 R CA 1.297 57.355 56.100 -0.069 0.000 0.963 55 R CB -0.280 29.984 30.300 -0.059 0.000 0.858 55 R HN 0.048 nan 8.270 nan 0.000 0.435 56 V N 1.101 120.964 119.914 -0.085 0.000 2.343 56 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 56 V C 2.405 178.449 176.094 -0.082 0.000 1.051 56 V CA 1.982 64.233 62.300 -0.082 0.000 1.036 56 V CB -0.680 31.088 31.823 -0.091 0.000 0.654 56 V HN 0.424 nan 8.190 nan 0.000 0.451 57 A N -0.252 122.503 122.820 -0.108 0.000 1.933 57 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 57 A C 2.143 179.665 177.584 -0.103 0.000 1.175 57 A CA 1.920 53.885 52.037 -0.120 0.000 0.628 57 A CB -0.449 18.439 19.000 -0.187 0.000 0.814 57 A HN 0.652 nan 8.150 nan 0.000 0.444 58 E N -0.599 119.541 120.200 -0.100 0.000 2.150 58 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 58 E C 2.205 178.773 176.600 -0.054 0.000 0.985 58 E CA 1.006 57.361 56.400 -0.074 0.000 0.814 58 E CB -0.125 29.536 29.700 -0.065 0.000 0.752 58 E HN 0.560 nan 8.360 nan 0.000 0.466 59 R N 0.475 120.944 120.500 -0.051 0.000 2.173 59 R HA 0.081 4.421 4.340 -0.000 0.000 0.208 59 R C 2.296 178.577 176.300 -0.032 0.000 1.035 59 R CA 0.827 56.904 56.100 -0.038 0.000 1.004 59 R CB 0.013 30.293 30.300 -0.034 0.000 0.917 59 R HN 0.309 nan 8.270 nan 0.000 0.462 60 I N -4.050 116.498 120.570 -0.037 0.000 4.082 60 I HA 0.428 4.598 4.170 -0.000 0.000 0.337 60 I C 0.531 176.627 176.117 -0.035 0.000 1.352 60 I CA 0.200 61.483 61.300 -0.027 0.000 1.097 60 I CB 0.973 38.964 38.000 -0.015 0.000 1.048 60 I HN 0.123 nan 8.210 nan 0.000 0.393 61 G N 2.084 110.855 108.800 -0.048 0.000 2.212 61 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.255 61 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.255 61 G C 0.139 174.998 174.900 -0.068 0.000 1.062 61 G CA 0.128 45.195 45.100 -0.055 0.000 0.815 61 G HN 0.936 nan 8.290 nan 0.000 0.497 62 A N -0.890 121.883 122.820 -0.079 0.000 2.261 62 A HA 0.966 5.286 4.320 -0.000 0.000 0.323 62 A C 0.170 177.695 177.584 -0.098 0.000 1.107 62 A CA -0.707 51.276 52.037 -0.090 0.000 0.883 62 A CB 1.105 20.052 19.000 -0.087 0.000 1.251 62 A HN 0.844 nan 8.150 nan 0.000 0.502 63 L N 0.036 121.211 121.223 -0.081 0.000 2.342 63 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 63 L C -1.057 175.774 176.870 -0.064 0.000 1.008 63 L CA -1.002 53.800 54.840 -0.063 0.000 0.818 63 L CB 2.013 44.089 42.059 0.028 0.000 1.296 63 L HN 0.391 nan 8.230 nan 0.000 0.427 64 V N 2.903 122.751 119.914 -0.110 0.000 2.384 64 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 64 V C 0.382 176.532 176.094 0.093 0.000 1.020 64 V CA -0.617 61.647 62.300 -0.061 0.000 0.850 64 V CB 1.569 33.245 31.823 -0.244 0.000 0.987 64 V HN 0.632 nan 8.190 nan 0.000 0.436 65 M N 5.000 124.666 119.600 0.110 0.000 2.202 65 M HA 0.393 4.872 4.480 -0.000 0.000 0.316 65 M C -2.376 174.013 176.300 0.149 0.000 1.138 65 M CA -2.271 53.103 55.300 0.124 0.000 1.151 65 M CB 0.127 32.788 32.600 0.102 0.000 1.422 65 M HN 0.266 nan 8.290 nan 0.000 0.471 66 P HA 0.100 nan 4.420 nan 0.000 0.267 66 P C -0.001 177.349 177.300 0.083 0.000 1.205 66 P CA 0.120 63.276 63.100 0.093 0.000 0.765 66 P CB 0.271 32.004 31.700 0.055 0.000 0.828 67 G N 3.289 112.135 108.800 0.077 0.000 2.569 67 G HA2 0.312 4.272 3.960 -0.000 0.000 0.249 67 G HA3 0.312 4.272 3.960 -0.000 0.000 0.249 67 G C -0.516 174.411 174.900 0.045 0.000 1.216 67 G CA -0.644 44.496 45.100 0.067 0.000 0.845 67 G HN 0.425 nan 8.290 nan 0.000 0.568 68 L N 1.815 123.072 121.223 0.057 0.000 2.313 68 L HA 0.135 4.475 4.340 -0.000 0.000 0.282 68 L C 1.369 178.244 176.870 0.009 0.000 1.092 68 L CA -0.632 54.244 54.840 0.059 0.000 0.831 68 L CB 1.451 43.563 42.059 0.090 0.000 1.159 68 L HN 0.553 nan 8.230 nan 0.000 0.442 69 Q N 2.600 122.364 119.800 -0.060 0.000 2.245 69 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 69 Q C -0.443 175.287 176.000 -0.450 0.000 0.955 69 Q CA 1.112 56.740 55.803 -0.291 0.000 0.870 69 Q CB 0.022 28.484 28.738 -0.460 0.000 0.945 69 Q HN 0.505 nan 8.270 nan 0.000 0.461 70 Y N -0.248 120.059 120.300 0.011 0.000 2.352 70 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 70 Y C 0.827 176.744 175.900 0.029 0.000 0.992 70 Y CA -0.682 57.419 58.100 0.002 0.000 1.100 70 Y CB 1.817 40.276 38.460 -0.002 0.000 1.192 70 Y HN -0.089 nan 8.280 nan 0.000 0.458 71 G N 0.722 109.610 108.800 0.148 0.000 3.175 71 G HA2 0.283 4.242 3.960 -0.000 0.000 0.255 71 G HA3 0.283 4.242 3.960 -0.000 0.000 0.255 71 G C -1.894 173.140 174.900 0.224 0.000 1.352 71 G CA -0.730 44.488 45.100 0.197 0.000 1.037 71 G HN 0.468 nan 8.290 nan 0.000 0.556 72 Y N 1.017 121.441 120.300 0.207 0.000 2.379 72 Y HA 0.324 4.874 4.550 -0.000 0.000 0.337 72 Y C 1.239 177.263 175.900 0.207 0.000 1.238 72 Y CA -0.187 57.975 58.100 0.103 0.000 1.405 72 Y CB 0.508 39.015 38.460 0.078 0.000 1.310 72 Y HN 0.378 nan 8.280 nan 0.000 0.569 73 K N 2.340 122.147 120.400 -0.989 0.000 2.561 73 K HA -0.009 4.310 4.320 -0.000 0.000 0.280 73 K C 0.158 176.639 176.600 -0.197 0.000 0.975 73 K CA 0.395 56.327 56.287 -0.592 0.000 1.024 73 K CB 0.182 32.221 32.500 -0.768 0.000 0.883 73 K HN 0.600 nan 8.250 nan 0.000 0.496 74 S N 2.288 117.989 115.700 0.003 0.000 2.548 74 S HA 0.037 4.507 4.470 -0.000 0.000 0.277 74 S C -0.500 174.143 174.600 0.072 0.000 1.315 74 S CA -0.794 57.460 58.200 0.089 0.000 1.050 74 S CB 0.524 63.761 63.200 0.061 0.000 0.918 74 S HN 0.302 nan 8.310 nan 0.000 0.497 75 Q N 2.970 122.810 119.800 0.067 0.000 2.256 75 Q HA 0.227 4.567 4.340 -0.000 0.000 0.257 75 Q C 0.916 176.896 176.000 -0.032 0.000 0.936 75 Q CA -0.400 55.449 55.803 0.077 0.000 0.903 75 Q CB 1.399 30.205 28.738 0.113 0.000 1.263 75 Q HN 0.921 nan 8.270 nan 0.000 0.440 76 Q N 2.613 122.381 119.800 -0.053 0.000 2.045 76 Q HA -0.198 4.141 4.340 -0.000 0.000 0.206 76 Q C 0.576 176.322 176.000 -0.422 0.000 0.991 76 Q CA 1.830 57.551 55.803 -0.137 0.000 0.851 76 Q CB 0.260 28.907 28.738 -0.151 0.000 0.911 76 Q HN 0.447 nan 8.270 nan 0.000 0.418 77 K N -0.567 119.448 120.400 -0.640 0.000 2.555 77 K HA 0.024 4.344 4.320 -0.000 0.000 0.193 77 K C 1.074 177.419 176.600 -0.425 0.000 1.032 77 K CA 0.644 56.361 56.287 -0.950 0.000 1.004 77 K CB 0.368 32.400 32.500 -0.779 0.000 0.804 77 K HN 0.060 nan 8.250 nan 0.000 0.496 78 S N -0.876 114.672 115.700 -0.253 0.000 2.649 78 S HA 0.135 4.605 4.470 -0.000 0.000 0.246 78 S C 0.837 175.295 174.600 -0.237 0.000 1.057 78 S CA -0.007 58.091 58.200 -0.170 0.000 1.051 78 S CB 1.617 64.850 63.200 0.055 0.000 1.018 78 S HN 0.444 nan 8.310 nan 0.000 0.569 79 G N 0.040 108.630 108.800 -0.349 0.000 5.371 79 G HA2 0.465 4.425 3.960 -0.000 0.000 0.208 79 G HA3 0.465 4.425 3.960 -0.000 0.000 0.208 79 G C 0.726 175.243 174.900 -0.639 0.000 0.815 79 G CA 0.186 44.773 45.100 -0.854 0.000 0.735 79 G HN 0.649 nan 8.290 nan 0.000 0.284 80 G N -0.399 108.242 108.800 -0.265 0.000 2.498 80 G HA2 0.348 4.308 3.960 -0.000 0.000 0.229 80 G HA3 0.348 4.308 3.960 -0.000 0.000 0.229 80 G C 1.255 176.296 174.900 0.235 0.000 1.156 80 G CA 1.222 46.301 45.100 -0.036 0.000 0.680 80 G HN 2.564 nan 8.290 nan 0.000 0.512 81 G N -1.026 107.859 108.800 0.141 0.000 2.402 81 G HA2 0.339 4.299 3.960 -0.000 0.000 0.666 81 G HA3 0.339 4.299 3.960 -0.000 0.000 0.666 81 G C -0.469 174.620 174.900 0.316 0.000 1.402 81 G CA 0.411 45.714 45.100 0.338 0.000 0.920 81 G HN 1.118 nan 8.290 nan 0.000 0.651 82 N N 0.226 119.094 118.700 0.280 0.000 2.441 82 N HA 0.110 4.850 4.740 -0.000 0.000 0.225 82 N C 1.481 177.122 175.510 0.218 0.000 1.208 82 N CA 0.673 53.831 53.050 0.180 0.000 0.847 82 N CB -0.022 38.519 38.487 0.090 0.000 1.121 82 N HN 0.660 nan 8.380 nan 0.000 0.479 83 H N -2.405 116.762 119.070 0.162 0.000 2.705 83 H HA 0.157 4.713 4.556 -0.000 0.000 0.269 83 H C -0.271 175.068 175.328 0.017 0.000 0.998 83 H CA -0.442 55.639 56.048 0.054 0.000 1.193 83 H CB -0.363 29.385 29.762 -0.022 0.000 1.485 83 H HN 0.002 nan 8.280 nan 0.000 0.521 84 F N 4.139 123.867 119.950 -0.370 0.000 2.410 84 F HA 0.357 4.883 4.527 -0.000 0.000 0.334 84 F C -1.542 174.213 175.800 -0.076 0.000 1.134 84 F CA -2.033 55.828 58.000 -0.233 0.000 1.227 84 F CB 0.587 39.462 39.000 -0.208 0.000 1.194 84 F HN 0.037 nan 8.300 nan 0.000 0.571 85 P HA 0.324 nan 4.420 nan 0.000 0.276 85 P C 0.426 177.794 177.300 0.113 0.000 1.252 85 P CA 0.275 63.433 63.100 0.097 0.000 0.802 85 P CB 1.463 33.204 31.700 0.067 0.000 1.035 86 G N 0.539 109.389 108.800 0.082 0.000 2.812 86 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 86 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 86 G C 0.305 175.251 174.900 0.077 0.000 1.275 86 G CA 0.301 45.447 45.100 0.075 0.000 0.769 86 G HN 0.700 nan 8.290 nan 0.000 0.527 87 T N 2.968 117.571 114.554 0.083 0.000 2.792 87 T HA 0.448 4.798 4.350 -0.000 0.000 0.286 87 T C 0.081 174.824 174.700 0.071 0.000 0.970 87 T CA 1.367 63.508 62.100 0.069 0.000 1.187 87 T CB 0.616 69.522 68.868 0.064 0.000 0.915 87 T HN 0.469 nan 8.240 nan 0.000 0.529 88 T N 4.280 118.890 114.554 0.095 0.000 2.912 88 T HA 0.419 4.769 4.350 -0.000 0.000 0.326 88 T C -0.070 174.709 174.700 0.130 0.000 1.080 88 T CA -0.692 61.479 62.100 0.118 0.000 1.000 88 T CB 0.803 69.796 68.868 0.209 0.000 1.008 88 T HN 0.459 nan 8.240 nan 0.000 0.473 89 S N 3.046 118.768 115.700 0.037 0.000 2.593 89 S HA 0.673 5.143 4.470 -0.000 0.000 0.297 89 S C -0.008 174.573 174.600 -0.032 0.000 1.112 89 S CA -0.939 57.263 58.200 0.003 0.000 1.043 89 S CB 1.067 64.217 63.200 -0.083 0.000 1.054 89 S HN 0.484 nan 8.310 nan 0.000 0.516 90 L N 1.418 122.637 121.223 -0.008 0.000 2.399 90 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 90 L C -0.021 176.829 176.870 -0.033 0.000 1.089 90 L CA -1.041 53.787 54.840 -0.020 0.000 0.802 90 L CB 0.585 42.660 42.059 0.025 0.000 1.180 90 L HN 0.481 nan 8.230 nan 0.000 0.454 91 D N 0.650 121.029 120.400 -0.036 0.000 2.357 91 D HA 0.109 4.749 4.640 -0.000 0.000 0.242 91 D C 0.986 177.235 176.300 -0.085 0.000 1.153 91 D CA 0.305 54.291 54.000 -0.024 0.000 0.918 91 D CB 1.635 42.416 40.800 -0.031 0.000 1.181 91 D HN 0.685 nan 8.370 nan 0.000 0.435 92 G N 0.935 109.590 108.800 -0.241 0.000 2.440 92 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 92 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 92 G C 1.394 176.141 174.900 -0.254 0.000 1.154 92 G CA 1.177 45.774 45.100 -0.838 0.000 0.767 92 G HN 0.537 nan 8.290 nan 0.000 0.552 93 A N 0.125 122.895 122.820 -0.083 0.000 1.972 93 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 93 A C 2.526 180.106 177.584 -0.007 0.000 1.169 93 A CA 2.404 54.438 52.037 -0.006 0.000 0.635 93 A CB -0.757 18.244 19.000 0.002 0.000 0.810 93 A HN 0.315 nan 8.150 nan 0.000 0.446 94 T N -0.088 114.450 114.554 -0.026 0.000 2.812 94 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 94 T C 1.822 176.528 174.700 0.010 0.000 1.042 94 T CA 1.415 63.509 62.100 -0.010 0.000 1.140 94 T CB -0.308 68.548 68.868 -0.020 0.000 0.870 94 T HN 0.328 nan 8.240 nan 0.000 0.445 95 L N 1.109 122.337 121.223 0.008 0.000 2.093 95 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 95 L C 2.417 179.333 176.870 0.075 0.000 1.085 95 L CA 1.762 56.636 54.840 0.056 0.000 0.755 95 L CB -1.191 40.913 42.059 0.076 0.000 0.904 95 L HN 0.143 nan 8.230 nan 0.000 0.435 96 T N -0.508 114.094 114.554 0.079 0.000 2.708 96 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 96 T C 1.672 176.399 174.700 0.046 0.000 1.037 96 T CA 1.303 63.458 62.100 0.090 0.000 1.146 96 T CB -0.815 68.122 68.868 0.114 0.000 0.865 96 T HN 0.588 nan 8.240 nan 0.000 0.435 97 G N 0.868 109.687 108.800 0.032 0.000 2.422 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 97 G C 1.707 176.615 174.900 0.014 0.000 1.146 97 G CA 1.432 46.541 45.100 0.016 0.000 0.769 97 G HN 0.444 nan 8.290 nan 0.000 0.547 98 T N 0.853 115.423 114.554 0.025 0.000 2.708 98 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 98 T C 2.561 177.276 174.700 0.025 0.000 1.037 98 T CA 1.272 63.389 62.100 0.029 0.000 1.146 98 T CB -0.321 68.576 68.868 0.048 0.000 0.865 98 T HN 0.058 nan 8.240 nan 0.000 0.435 99 V N 1.582 121.517 119.914 0.034 0.000 2.343 99 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 99 V C 2.653 178.742 176.094 -0.010 0.000 1.051 99 V CA 1.837 64.153 62.300 0.025 0.000 1.036 99 V CB -0.709 31.138 31.823 0.040 0.000 0.654 99 V HN 0.500 nan 8.190 nan 0.000 0.451 100 Q N -0.244 119.547 119.800 -0.016 0.000 2.050 100 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 100 Q C 2.004 177.968 176.000 -0.059 0.000 0.980 100 Q CA 2.133 57.908 55.803 -0.046 0.000 0.840 100 Q CB -0.134 28.585 28.738 -0.032 0.000 0.898 100 Q HN 0.632 nan 8.270 nan 0.000 0.424 101 D N 0.399 120.779 120.400 -0.035 0.000 2.117 101 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 101 D C 1.931 178.202 176.300 -0.049 0.000 0.987 101 D CA 1.061 55.039 54.000 -0.036 0.000 0.829 101 D CB -0.213 40.577 40.800 -0.016 0.000 0.961 101 D HN 0.363 nan 8.370 nan 0.000 0.460 102 I N 0.693 121.243 120.570 -0.034 0.000 2.179 102 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 102 I C 2.391 178.468 176.117 -0.067 0.000 1.088 102 I CA 0.784 62.066 61.300 -0.030 0.000 1.357 102 I CB -0.130 37.875 38.000 0.008 0.000 1.051 102 I HN -0.038 nan 8.210 nan 0.000 0.409 103 I N 0.238 120.746 120.570 -0.102 0.000 2.286 103 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 103 I C 2.778 178.728 176.117 -0.279 0.000 1.115 103 I CA 1.125 62.291 61.300 -0.223 0.000 1.392 103 I CB -0.452 37.352 38.000 -0.327 0.000 1.065 103 I HN 0.219 nan 8.210 nan 0.000 0.418 104 R N 0.982 121.364 120.500 -0.197 0.000 2.091 104 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 104 R C 2.136 178.352 176.300 -0.139 0.000 1.136 104 R CA 1.471 57.475 56.100 -0.160 0.000 0.959 104 R CB -0.017 30.221 30.300 -0.102 0.000 0.856 104 R HN 0.334 nan 8.270 nan 0.000 0.437 105 E N 0.630 120.738 120.200 -0.154 0.000 2.072 105 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 105 E C 2.158 178.439 176.600 -0.532 0.000 0.982 105 E CA 0.914 57.169 56.400 -0.243 0.000 0.803 105 E CB -0.147 29.448 29.700 -0.175 0.000 0.755 105 E HN 0.405 nan 8.360 nan 0.000 0.453 106 L N 0.630 121.644 121.223 -0.348 0.000 2.131 106 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 106 L C 2.544 179.448 176.870 0.056 0.000 1.092 106 L CA 1.029 55.749 54.840 -0.199 0.000 0.759 106 L CB -0.525 41.636 42.059 0.169 0.000 0.903 106 L HN 0.065 nan 8.230 nan 0.000 0.435 107 A N 0.127 123.015 122.820 0.113 0.000 1.930 107 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 107 A C 2.446 180.099 177.584 0.116 0.000 1.175 107 A CA 1.542 53.709 52.037 0.217 0.000 0.627 107 A CB -0.530 18.515 19.000 0.075 0.000 0.815 107 A HN 0.355 nan 8.150 nan 0.000 0.443 108 R N -0.827 119.690 120.500 0.028 0.000 2.120 108 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 108 R C 1.763 178.185 176.300 0.203 0.000 1.123 108 R CA 1.700 57.848 56.100 0.080 0.000 0.975 108 R CB -0.454 29.878 30.300 0.053 0.000 0.866 108 R HN 0.801 nan 8.270 nan 0.000 0.446 109 H N -1.882 117.273 119.070 0.143 0.000 2.495 109 H HA 0.051 4.607 4.556 -0.000 0.000 0.287 109 H C 1.146 176.546 175.328 0.120 0.000 1.033 109 H CA 0.311 56.464 56.048 0.174 0.000 1.307 109 H CB 0.415 30.355 29.762 0.296 0.000 1.401 109 H HN 0.594 nan 8.280 nan 0.000 0.555 110 G N 0.145 109.076 108.800 0.218 0.000 2.184 110 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 110 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 110 G C 0.414 175.350 174.900 0.059 0.000 0.995 110 G CA -0.073 45.097 45.100 0.117 0.000 0.651 110 G HN 0.615 nan 8.290 nan 0.000 0.511 111 A N -0.120 122.754 122.820 0.090 0.000 2.406 111 A HA 0.750 5.070 4.320 -0.000 0.000 0.243 111 A C 1.256 178.693 177.584 -0.244 0.000 1.082 111 A CA 0.580 52.587 52.037 -0.049 0.000 0.786 111 A CB 0.332 19.360 19.000 0.047 0.000 1.029 111 A HN 0.354 nan 8.150 nan 0.000 0.495 112 R N -0.067 120.103 120.500 -0.550 0.000 2.504 112 R HA 0.131 4.471 4.340 -0.000 0.000 0.341 112 R C -0.658 175.019 176.300 -1.039 0.000 0.905 112 R CA 0.142 55.685 56.100 -0.928 0.000 1.133 112 R CB 0.519 30.601 30.300 -0.364 0.000 1.704 112 R HN 0.781 nan 8.270 nan 0.000 0.503 113 R N 0.892 120.879 120.500 -0.854 0.000 2.473 113 R HA 0.452 4.791 4.340 -0.000 0.000 0.303 113 R C -1.344 174.580 176.300 -0.626 0.000 1.002 113 R CA -0.706 54.891 56.100 -0.838 0.000 0.884 113 R CB 2.067 31.688 30.300 -1.133 0.000 1.173 113 R HN -0.171 nan 8.270 nan 0.000 0.464 114 L N 2.869 123.928 121.223 -0.273 0.000 2.408 114 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 114 L C -1.380 175.575 176.870 0.141 0.000 0.986 114 L CA -0.748 54.092 54.840 0.000 0.000 0.820 114 L CB 2.414 44.625 42.059 0.254 0.000 1.303 114 L HN 0.340 nan 8.230 nan 0.000 0.411 115 V N 6.150 126.127 119.914 0.105 0.000 2.378 115 V HA 0.444 4.564 4.120 -0.000 0.000 0.288 115 V C -0.341 175.816 176.094 0.105 0.000 1.016 115 V CA -0.450 61.943 62.300 0.154 0.000 0.840 115 V CB 1.454 33.361 31.823 0.140 0.000 0.994 115 V HN 0.575 nan 8.190 nan 0.000 0.431 116 L N 5.515 126.801 121.223 0.105 0.000 2.257 116 L HA 0.540 4.880 4.340 -0.000 0.000 0.290 116 L C -0.015 176.893 176.870 0.063 0.000 1.044 116 L CA 0.151 55.040 54.840 0.083 0.000 0.810 116 L CB 1.251 43.358 42.059 0.080 0.000 1.193 116 L HN 0.655 nan 8.230 nan 0.000 0.425 117 M N 4.364 124.002 119.600 0.063 0.000 2.055 117 M HA 0.318 4.798 4.480 -0.000 0.000 0.347 117 M C -0.409 175.937 176.300 0.076 0.000 1.123 117 M CA -0.430 54.904 55.300 0.057 0.000 1.035 117 M CB 0.465 33.105 32.600 0.067 0.000 1.484 117 M HN 0.516 nan 8.290 nan 0.000 0.428 118 N N 2.802 121.514 118.700 0.020 0.000 2.514 118 N HA 0.442 5.182 4.740 -0.000 0.000 0.277 118 N C 0.524 176.071 175.510 0.062 0.000 1.126 118 N CA 0.182 53.259 53.050 0.046 0.000 0.978 118 N CB 1.444 39.927 38.487 -0.006 0.000 1.106 118 N HN 0.736 nan 8.380 nan 0.000 0.461 119 G N 0.876 109.843 108.800 0.278 0.000 3.228 119 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.245 119 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.245 119 G C -0.529 174.780 174.900 0.682 0.000 1.051 119 G CA -0.007 45.403 45.100 0.515 0.000 0.809 119 G HN 0.692 nan 8.290 nan 0.000 0.531 120 H N -0.511 118.827 119.070 0.446 0.000 2.762 120 H HA 0.356 4.912 4.556 -0.000 0.000 0.310 120 H C 0.748 176.361 175.328 0.474 0.000 1.004 120 H CA -1.429 54.875 56.048 0.426 0.000 1.267 120 H CB 0.637 30.577 29.762 0.297 0.000 1.437 120 H HN 0.005 nan 8.280 nan 0.000 0.498 121 Y N 3.615 124.033 120.300 0.196 0.000 2.096 121 Y HA -0.369 4.181 4.550 -0.000 0.000 0.276 121 Y C 1.604 177.505 175.900 0.001 0.000 1.209 121 Y CA 2.481 60.668 58.100 0.144 0.000 1.137 121 Y CB -0.006 38.411 38.460 -0.072 0.000 0.956 121 Y HN 0.696 nan 8.280 nan 0.000 0.506 122 Q N 0.083 119.680 119.800 -0.339 0.000 2.364 122 Q HA -0.123 4.217 4.340 -0.000 0.000 0.207 122 Q C 1.735 177.801 176.000 0.110 0.000 0.970 122 Q CA 1.188 56.898 55.803 -0.154 0.000 0.888 122 Q CB -0.231 28.504 28.738 -0.005 0.000 0.951 122 Q HN 0.499 nan 8.270 nan 0.000 0.469 123 N N -0.654 118.131 118.700 0.142 0.000 2.331 123 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 123 N C 1.358 176.946 175.510 0.130 0.000 1.019 123 N CA 0.802 54.015 53.050 0.271 0.000 0.881 123 N CB -0.117 38.541 38.487 0.286 0.000 0.972 123 N HN 0.092 nan 8.380 nan 0.000 0.435 124 S N 1.402 117.095 115.700 -0.012 0.000 2.422 124 S HA -0.213 4.257 4.470 -0.000 0.000 0.248 124 S C 1.880 176.392 174.600 -0.147 0.000 1.069 124 S CA 1.457 59.604 58.200 -0.089 0.000 1.214 124 S CB -0.233 62.870 63.200 -0.163 0.000 1.122 124 S HN 0.280 nan 8.310 nan 0.000 0.432 125 M N -0.046 119.373 119.600 -0.301 0.000 2.213 125 M HA 0.025 4.505 4.480 -0.000 0.000 0.263 125 M C 1.836 177.822 176.300 -0.522 0.000 1.062 125 M CA 1.284 56.311 55.300 -0.456 0.000 1.105 125 M CB -1.546 30.672 32.600 -0.637 0.000 1.385 125 M HN 0.306 nan 8.290 nan 0.000 0.417 126 F N -0.352 119.510 119.950 -0.147 0.000 2.456 126 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 126 F C 2.243 178.008 175.800 -0.058 0.000 1.104 126 F CA 0.479 58.405 58.000 -0.123 0.000 1.435 126 F CB -0.636 38.271 39.000 -0.156 0.000 1.078 126 F HN 0.031 nan 8.300 nan 0.000 0.546 127 I N -0.837 119.783 120.570 0.084 0.000 2.286 127 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 127 I C 2.287 178.409 176.117 0.008 0.000 1.104 127 I CA 0.715 62.051 61.300 0.060 0.000 1.397 127 I CB -0.478 37.554 38.000 0.054 0.000 1.072 127 I HN -0.094 nan 8.210 nan 0.000 0.417 128 V N 0.944 120.835 119.914 -0.039 0.000 2.332 128 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 128 V C 2.527 178.587 176.094 -0.056 0.000 1.055 128 V CA 2.259 64.525 62.300 -0.056 0.000 1.038 128 V CB -0.558 31.208 31.823 -0.094 0.000 0.651 128 V HN 0.441 nan 8.190 nan 0.000 0.450 129 E N 0.667 120.825 120.200 -0.070 0.000 2.150 129 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 129 E C 2.162 178.749 176.600 -0.021 0.000 0.985 129 E CA 1.433 57.803 56.400 -0.050 0.000 0.814 129 E CB -0.647 29.024 29.700 -0.048 0.000 0.752 129 E HN 0.482 nan 8.360 nan 0.000 0.466 130 G N 0.614 109.414 108.800 0.001 0.000 2.408 130 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 130 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 130 G C 1.648 176.528 174.900 -0.035 0.000 1.150 130 G CA 0.901 45.999 45.100 -0.002 0.000 0.776 130 G HN 0.315 nan 8.290 nan 0.000 0.542 131 I N 0.650 121.201 120.570 -0.032 0.000 2.202 131 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 131 I C 2.416 178.492 176.117 -0.068 0.000 1.091 131 I CA 1.577 62.848 61.300 -0.049 0.000 1.368 131 I CB -0.245 37.745 38.000 -0.016 0.000 1.058 131 I HN 0.138 nan 8.210 nan 0.000 0.410 132 D N 0.975 121.342 120.400 -0.055 0.000 2.117 132 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 132 D C 2.284 178.535 176.300 -0.082 0.000 0.987 132 D CA 1.263 55.225 54.000 -0.063 0.000 0.829 132 D CB 0.009 40.777 40.800 -0.053 0.000 0.961 132 D HN 0.203 nan 8.370 nan 0.000 0.460 133 L N -0.057 121.125 121.223 -0.070 0.000 2.083 133 L HA -0.099 4.240 4.340 -0.000 0.000 0.209 133 L C 2.582 179.386 176.870 -0.110 0.000 1.083 133 L CA 1.064 55.860 54.840 -0.073 0.000 0.752 133 L CB -0.584 41.451 42.059 -0.040 0.000 0.899 133 L HN 0.093 nan 8.230 nan 0.000 0.433 134 A N 0.333 123.080 122.820 -0.121 0.000 1.873 134 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 134 A C 2.243 179.702 177.584 -0.209 0.000 1.186 134 A CA 1.236 53.172 52.037 -0.167 0.000 0.616 134 A CB -0.698 18.182 19.000 -0.199 0.000 0.823 134 A HN 0.337 nan 8.150 nan 0.000 0.442 135 L N -0.854 120.253 121.223 -0.194 0.000 2.127 135 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 135 L C 2.790 179.533 176.870 -0.213 0.000 1.089 135 L CA 1.668 56.401 54.840 -0.178 0.000 0.757 135 L CB -0.492 41.502 42.059 -0.109 0.000 0.899 135 L HN 0.507 nan 8.230 nan 0.000 0.434 136 R N 0.550 120.900 120.500 -0.250 0.000 2.073 136 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 136 R C 2.078 177.955 176.300 -0.704 0.000 1.134 136 R CA 1.592 57.440 56.100 -0.421 0.000 0.952 136 R CB -0.088 30.018 30.300 -0.323 0.000 0.850 136 R HN 0.392 nan 8.270 nan 0.000 0.433 137 E N 0.528 120.469 120.200 -0.431 0.000 2.051 137 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 137 E C 2.136 178.613 176.600 -0.204 0.000 0.991 137 E CA 1.424 57.651 56.400 -0.288 0.000 0.799 137 E CB -0.102 29.535 29.700 -0.105 0.000 0.748 137 E HN 0.372 nan 8.360 nan 0.000 0.449 138 L N 0.342 121.453 121.223 -0.186 0.000 2.079 138 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 138 L C 2.701 179.526 176.870 -0.076 0.000 1.081 138 L CA 1.169 55.945 54.840 -0.107 0.000 0.752 138 L CB -0.409 41.579 42.059 -0.117 0.000 0.896 138 L HN 0.082 nan 8.230 nan 0.000 0.433 139 R N -0.695 119.711 120.500 -0.156 0.000 2.073 139 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 139 R C 2.335 178.649 176.300 0.023 0.000 1.134 139 R CA 1.594 57.636 56.100 -0.097 0.000 0.952 139 R CB -0.234 29.959 30.300 -0.178 0.000 0.850 139 R HN 0.206 nan 8.270 nan 0.000 0.433 140 Y N -0.594 119.705 120.300 -0.002 0.000 2.403 140 Y HA -0.017 4.533 4.550 -0.000 0.000 0.291 140 Y C 1.913 177.815 175.900 0.002 0.000 1.143 140 Y CA 0.586 58.686 58.100 -0.001 0.000 1.257 140 Y CB -0.519 37.937 38.460 -0.006 0.000 0.984 140 Y HN 0.171 nan 8.280 nan 0.000 0.550 141 A N -0.974 121.927 122.820 0.135 0.000 2.275 141 A HA 0.491 4.811 4.320 -0.000 0.000 0.212 141 A C 2.063 179.685 177.584 0.064 0.000 1.201 141 A CA 0.689 52.776 52.037 0.084 0.000 0.843 141 A CB -0.752 18.281 19.000 0.055 0.000 0.873 141 A HN 0.526 nan 8.150 nan 0.000 0.492 142 G N -0.759 108.080 108.800 0.065 0.000 2.176 142 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 142 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 142 G C 0.089 175.018 174.900 0.047 0.000 0.979 142 G CA 0.248 45.380 45.100 0.053 0.000 0.641 142 G HN 0.474 nan 8.290 nan 0.000 0.530 143 I N 1.151 121.748 120.570 0.044 0.000 2.315 143 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 143 I C 1.007 177.156 176.117 0.052 0.000 1.006 143 I CA -0.319 61.015 61.300 0.057 0.000 1.265 143 I CB 1.372 39.416 38.000 0.073 0.000 1.387 143 I HN 0.121 nan 8.210 nan 0.000 0.475 144 Q N 4.176 124.013 119.800 0.062 0.000 2.103 144 Q HA 0.063 4.403 4.340 -0.000 0.000 0.219 144 Q C -0.120 175.928 176.000 0.080 0.000 0.784 144 Q CA 0.001 55.839 55.803 0.058 0.000 1.014 144 Q CB 0.944 29.705 28.738 0.039 0.000 1.183 144 Q HN 0.756 nan 8.270 nan 0.000 0.469 145 D N -0.433 120.026 120.400 0.099 0.000 2.402 145 D HA 0.025 4.664 4.640 -0.000 0.000 0.216 145 D C -0.143 176.227 176.300 0.117 0.000 1.128 145 D CA -0.459 53.595 54.000 0.089 0.000 0.833 145 D CB -0.209 40.622 40.800 0.053 0.000 0.971 145 D HN -0.047 nan 8.370 nan 0.000 0.503 146 F N 2.197 122.164 119.950 0.028 0.000 2.424 146 F HA 0.339 4.866 4.527 -0.000 0.000 0.356 146 F C 0.241 176.079 175.800 0.064 0.000 1.110 146 F CA -0.796 57.226 58.000 0.036 0.000 1.161 146 F CB 0.950 39.958 39.000 0.013 0.000 1.115 146 F HN -0.289 nan 8.300 nan 0.000 0.507 147 K N 5.365 125.888 120.400 0.205 0.000 2.270 147 K HA 0.703 5.023 4.320 -0.000 0.000 0.255 147 K C -1.936 174.907 176.600 0.404 0.000 0.936 147 K CA -0.701 55.768 56.287 0.304 0.000 0.809 147 K CB 1.600 34.276 32.500 0.293 0.000 1.131 147 K HN 0.488 nan 8.250 nan 0.000 0.427 148 V N 4.078 124.204 119.914 0.353 0.000 2.588 148 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 148 V C -0.826 175.403 176.094 0.225 0.000 1.042 148 V CA -0.954 61.544 62.300 0.331 0.000 0.877 148 V CB 1.812 33.789 31.823 0.256 0.000 0.996 148 V HN 0.527 nan 8.190 nan 0.000 0.425 149 V N 5.367 125.434 119.914 0.254 0.000 2.378 149 V HA 0.505 4.625 4.120 -0.000 0.000 0.288 149 V C -0.278 175.894 176.094 0.129 0.000 1.016 149 V CA -0.583 61.802 62.300 0.142 0.000 0.840 149 V CB 1.889 33.785 31.823 0.122 0.000 0.994 149 V HN 0.650 nan 8.190 nan 0.000 0.431 150 V N 8.289 128.251 119.914 0.080 0.000 2.459 150 V HA 0.880 5.000 4.120 -0.000 0.000 0.295 150 V C -0.967 175.149 176.094 0.037 0.000 1.029 150 V CA -0.340 61.994 62.300 0.056 0.000 0.874 150 V CB 1.557 33.401 31.823 0.035 0.000 0.985 150 V HN 0.835 nan 8.190 nan 0.000 0.438 151 L N 3.780 125.016 121.223 0.021 0.000 2.540 151 L HA 0.792 5.132 4.340 -0.000 0.000 0.256 151 L C -0.602 176.187 176.870 -0.135 0.000 1.001 151 L CA -0.518 54.323 54.840 0.002 0.000 0.843 151 L CB 1.746 43.904 42.059 0.164 0.000 1.436 151 L HN 0.392 nan 8.230 nan 0.000 0.410 152 S N 0.436 115.932 115.700 -0.340 0.000 2.433 152 S HA 0.342 4.812 4.470 -0.000 0.000 0.310 152 S C 0.473 174.598 174.600 -0.791 0.000 1.097 152 S CA -0.364 57.295 58.200 -0.901 0.000 1.103 152 S CB 0.551 62.802 63.200 -1.581 0.000 0.992 152 S HN 0.812 nan 8.310 nan 0.000 0.469 153 Y N 2.015 122.046 120.300 -0.448 0.000 2.228 153 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 153 Y C 1.630 177.554 175.900 0.040 0.000 1.178 153 Y CA 1.517 59.540 58.100 -0.128 0.000 1.202 153 Y CB -0.987 37.453 38.460 -0.033 0.000 0.974 153 Y HN 0.841 nan 8.280 nan 0.000 0.527 154 W N 1.164 122.174 121.300 -0.484 0.000 2.525 154 W HA 0.055 4.715 4.660 -0.000 0.000 0.259 154 W C 0.850 177.217 176.519 -0.254 0.000 1.253 154 W CA 0.511 57.561 57.345 -0.492 0.000 1.262 154 W CB -0.825 27.799 29.460 -1.392 0.000 1.122 154 W HN -0.011 nan 8.180 nan 0.000 0.607 155 D N 0.447 120.767 120.400 -0.132 0.000 2.371 155 D HA -0.090 4.550 4.640 -0.000 0.000 0.221 155 D C 0.810 177.138 176.300 0.046 0.000 0.986 155 D CA 0.833 54.860 54.000 0.045 0.000 0.899 155 D CB -0.421 40.309 40.800 -0.116 0.000 0.902 155 D HN 0.256 nan 8.370 nan 0.000 0.530 156 F N 0.190 120.205 119.950 0.108 0.000 2.732 156 F HA 0.064 4.591 4.527 -0.000 0.000 0.303 156 F C 1.031 176.956 175.800 0.209 0.000 1.110 156 F CA 0.017 58.102 58.000 0.142 0.000 1.355 156 F CB 0.537 39.609 39.000 0.121 0.000 1.081 156 F HN -0.291 nan 8.300 nan 0.000 0.565 157 V N 0.746 120.914 119.914 0.424 0.000 2.180 157 V HA 0.313 4.433 4.120 -0.000 0.000 0.265 157 V C 0.762 177.063 176.094 0.346 0.000 1.214 157 V CA 0.259 62.819 62.300 0.434 0.000 1.130 157 V CB -0.193 32.019 31.823 0.648 0.000 1.266 157 V HN 0.290 nan 8.190 nan 0.000 0.473 158 K N 1.360 121.892 120.400 0.221 0.000 2.399 158 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 158 K C 0.739 177.391 176.600 0.087 0.000 1.117 158 K CA 0.423 56.796 56.287 0.144 0.000 0.965 158 K CB 0.015 32.575 32.500 0.100 0.000 0.983 158 K HN 0.590 nan 8.250 nan 0.000 0.531 159 D N 1.202 121.658 120.400 0.092 0.000 2.502 159 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 159 D C -1.712 174.615 176.300 0.044 0.000 1.188 159 D CA -1.653 52.386 54.000 0.065 0.000 0.890 159 D CB 1.380 42.224 40.800 0.072 0.000 1.140 159 D HN 0.076 nan 8.370 nan 0.000 0.505 160 P HA -0.246 nan 4.420 nan 0.000 0.216 160 P C 0.959 178.271 177.300 0.020 0.000 1.154 160 P CA 2.063 65.171 63.100 0.014 0.000 0.865 160 P CB 0.076 31.786 31.700 0.017 0.000 0.789 161 A N -0.612 122.224 122.820 0.027 0.000 1.859 161 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 161 A C 2.324 179.927 177.584 0.031 0.000 1.198 161 A CA 2.537 54.590 52.037 0.028 0.000 0.629 161 A CB -1.812 17.206 19.000 0.029 0.000 0.830 161 A HN 0.051 nan 8.150 nan 0.000 0.446 162 V N 0.507 120.446 119.914 0.043 0.000 2.392 162 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 162 V C 2.406 178.529 176.094 0.049 0.000 1.059 162 V CA 2.072 64.404 62.300 0.052 0.000 1.051 162 V CB -0.944 30.931 31.823 0.087 0.000 0.658 162 V HN 0.574 nan 8.190 nan 0.000 0.455 163 I N 0.399 120.990 120.570 0.035 0.000 2.361 163 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 163 I C 3.036 179.193 176.117 0.067 0.000 1.133 163 I CA 1.787 63.093 61.300 0.010 0.000 1.413 163 I CB -0.863 37.062 38.000 -0.125 0.000 1.073 163 I HN 0.490 nan 8.210 nan 0.000 0.424 164 Q N 0.725 120.552 119.800 0.045 0.000 2.083 164 Q HA -0.224 4.116 4.340 -0.000 0.000 0.198 164 Q C 2.041 178.064 176.000 0.038 0.000 0.969 164 Q CA 1.452 57.289 55.803 0.056 0.000 0.838 164 Q CB -0.950 27.811 28.738 0.037 0.000 0.900 164 Q HN 0.603 nan 8.270 nan 0.000 0.436 165 Q N -0.532 119.276 119.800 0.014 0.000 2.364 165 Q HA 0.070 4.410 4.340 -0.000 0.000 0.207 165 Q C 2.025 177.989 176.000 -0.061 0.000 0.970 165 Q CA 1.065 56.860 55.803 -0.013 0.000 0.888 165 Q CB 0.004 28.737 28.738 -0.008 0.000 0.951 165 Q HN 0.662 nan 8.270 nan 0.000 0.469 166 L N -1.818 119.349 121.223 -0.093 0.000 2.357 166 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 166 L C 0.030 176.555 176.870 -0.575 0.000 1.075 166 L CA 0.347 55.000 54.840 -0.313 0.000 0.830 166 L CB 0.459 42.342 42.059 -0.294 0.000 0.996 166 L HN 0.131 nan 8.230 nan 0.000 0.467 167 Y N -1.161 119.145 120.300 0.010 0.000 2.584 167 Y HA 0.304 4.854 4.550 -0.000 0.000 0.358 167 Y C -1.931 173.984 175.900 0.024 0.000 1.028 167 Y CA -1.923 56.198 58.100 0.035 0.000 1.148 167 Y CB 0.288 38.785 38.460 0.061 0.000 1.126 167 Y HN -0.096 nan 8.280 nan 0.000 0.658 168 P HA -0.105 nan 4.420 nan 0.000 0.228 168 P C 1.169 178.516 177.300 0.078 0.000 1.151 168 P CA 1.766 64.906 63.100 0.066 0.000 0.770 168 P CB 0.372 32.090 31.700 0.029 0.000 0.786 169 E N -0.121 120.145 120.200 0.110 0.000 2.496 169 E HA 0.481 4.831 4.350 -0.000 0.000 0.200 169 E C 0.727 177.387 176.600 0.100 0.000 1.016 169 E CA 0.043 56.497 56.400 0.090 0.000 0.962 169 E CB -0.663 29.084 29.700 0.078 0.000 1.071 169 E HN 0.236 nan 8.360 nan 0.000 0.457 170 G N -0.164 108.713 108.800 0.129 0.000 3.039 170 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.686 170 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.686 170 G C -0.171 174.801 174.900 0.120 0.000 1.066 170 G CA -0.390 44.772 45.100 0.104 0.000 0.774 170 G HN 0.649 nan 8.290 nan 0.000 0.591 171 F N 0.781 120.629 119.950 -0.169 0.000 2.378 171 F HA 0.581 5.108 4.527 -0.000 0.000 0.290 171 F C 1.680 177.239 175.800 -0.401 0.000 1.282 171 F CA 0.263 57.981 58.000 -0.469 0.000 1.278 171 F CB 0.394 39.122 39.000 -0.454 0.000 1.364 171 F HN 0.364 nan 8.300 nan 0.000 0.514 172 L N 0.626 121.211 121.223 -1.064 0.000 4.183 172 L HA 0.276 4.616 4.340 -0.000 0.000 0.406 172 L C -0.050 176.127 176.870 -1.156 0.000 1.119 172 L CA 0.283 54.621 54.840 -0.837 0.000 1.467 172 L CB 0.504 42.290 42.059 -0.455 0.000 1.684 172 L HN 0.926 nan 8.230 nan 0.000 0.633 173 G N -0.408 106.988 108.800 -2.339 0.000 2.716 173 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 173 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 173 G C -0.299 174.039 174.900 -0.937 0.000 1.337 173 G CA -0.158 43.967 45.100 -1.625 0.000 0.829 173 G HN 0.332 nan 8.290 nan 0.000 0.599 174 W N -0.206 120.850 121.300 -0.408 0.000 2.982 174 W HA 0.148 4.808 4.660 -0.000 0.000 0.239 174 W C 1.609 177.879 176.519 -0.416 0.000 1.303 174 W CA 0.144 57.254 57.345 -0.392 0.000 1.448 174 W CB 0.177 29.339 29.460 -0.497 0.000 1.133 174 W HN 0.559 nan 8.180 nan 0.000 0.698 175 D N 0.968 121.242 120.400 -0.209 0.000 2.348 175 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 175 D C 1.237 177.488 176.300 -0.082 0.000 0.970 175 D CA 1.109 55.006 54.000 -0.171 0.000 0.889 175 D CB 0.190 40.902 40.800 -0.146 0.000 0.912 175 D HN 0.360 nan 8.370 nan 0.000 0.524 176 I N -2.776 117.755 120.570 -0.063 0.000 3.809 176 I HA 0.196 4.366 4.170 -0.000 0.000 0.325 176 I C 0.386 176.547 176.117 0.074 0.000 1.447 176 I CA -0.362 60.962 61.300 0.040 0.000 1.027 176 I CB 0.263 38.292 38.000 0.048 0.000 1.567 176 I HN -0.363 nan 8.210 nan 0.000 0.616 177 E N 1.308 121.547 120.200 0.066 0.000 2.335 177 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 177 E C -0.135 176.551 176.600 0.143 0.000 1.077 177 E CA -0.088 56.413 56.400 0.168 0.000 1.010 177 E CB -0.551 29.337 29.700 0.315 0.000 1.141 177 E HN 0.557 nan 8.360 nan 0.000 0.452 178 H N -0.777 118.305 119.070 0.020 0.000 2.846 178 H HA 0.402 4.958 4.556 -0.000 0.000 0.278 178 H C 1.140 176.490 175.328 0.037 0.000 1.117 178 H CA 0.855 56.890 56.048 -0.022 0.000 1.406 178 H CB 0.203 29.910 29.762 -0.092 0.000 1.445 178 H HN 0.257 nan 8.280 nan 0.000 0.469 179 G N 3.221 111.867 108.800 -0.257 0.000 2.148 179 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 179 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 179 G C 0.765 175.779 174.900 0.190 0.000 0.981 179 G CA 0.416 45.475 45.100 -0.068 0.000 0.670 179 G HN 1.028 nan 8.290 nan 0.000 0.528 180 G N -0.892 108.024 108.800 0.193 0.000 2.546 180 G HA2 0.492 4.452 3.960 -0.000 0.000 0.239 180 G HA3 0.492 4.452 3.960 -0.000 0.000 0.239 180 G C 1.400 176.451 174.900 0.251 0.000 1.476 180 G CA 0.671 45.904 45.100 0.222 0.000 1.064 180 G HN 0.703 nan 8.290 nan 0.000 0.561 181 V N -0.423 119.647 119.914 0.260 0.000 2.287 181 V HA -0.175 3.944 4.120 -0.000 0.000 0.248 181 V C 2.326 178.550 176.094 0.217 0.000 1.053 181 V CA 2.235 64.644 62.300 0.182 0.000 1.027 181 V CB -0.853 31.027 31.823 0.096 0.000 0.646 181 V HN 0.511 nan 8.190 nan 0.000 0.447 182 F N 0.957 121.055 119.950 0.247 0.000 2.046 182 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 182 F C 2.558 178.492 175.800 0.224 0.000 1.123 182 F CA 2.337 60.502 58.000 0.275 0.000 1.199 182 F CB -0.244 39.028 39.000 0.453 0.000 0.972 182 F HN 0.160 nan 8.300 nan 0.000 0.474 183 E N -0.843 119.631 120.200 0.458 0.000 2.072 183 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 183 E C 2.081 178.774 176.600 0.155 0.000 0.985 183 E CA 1.740 58.328 56.400 0.313 0.000 0.801 183 E CB -0.321 29.574 29.700 0.326 0.000 0.750 183 E HN 0.413 nan 8.360 nan 0.000 0.452 184 T N 0.618 115.275 114.554 0.171 0.000 2.746 184 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 184 T C 2.140 176.879 174.700 0.064 0.000 1.039 184 T CA 1.297 63.485 62.100 0.146 0.000 1.142 184 T CB -0.169 68.833 68.868 0.223 0.000 0.866 184 T HN 0.035 nan 8.240 nan 0.000 0.444 185 S N 1.406 117.113 115.700 0.011 0.000 2.356 185 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 185 S C 2.048 176.606 174.600 -0.072 0.000 1.032 185 S CA 0.883 59.053 58.200 -0.050 0.000 1.005 185 S CB -0.511 62.624 63.200 -0.109 0.000 0.867 185 S HN 0.353 nan 8.310 nan 0.000 0.449 186 L N 0.775 121.935 121.223 -0.106 0.000 2.079 186 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 186 L C 2.567 179.421 176.870 -0.027 0.000 1.081 186 L CA 0.877 55.659 54.840 -0.098 0.000 0.752 186 L CB -0.454 41.539 42.059 -0.109 0.000 0.896 186 L HN 0.332 nan 8.230 nan 0.000 0.433 187 M N -0.706 118.907 119.600 0.023 0.000 2.132 187 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 187 M C 2.371 178.699 176.300 0.046 0.000 1.065 187 M CA 1.641 56.985 55.300 0.073 0.000 1.122 187 M CB -0.879 31.763 32.600 0.070 0.000 1.365 187 M HN 0.242 nan 8.290 nan 0.000 0.411 188 L N -0.301 120.936 121.223 0.022 0.000 2.127 188 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 188 L C 2.539 179.394 176.870 -0.025 0.000 1.089 188 L CA 1.160 56.005 54.840 0.008 0.000 0.757 188 L CB -0.747 41.314 42.059 0.003 0.000 0.899 188 L HN 0.272 nan 8.230 nan 0.000 0.434 189 A N -0.780 122.010 122.820 -0.049 0.000 1.984 189 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 189 A C 2.111 179.617 177.584 -0.130 0.000 1.173 189 A CA 0.671 52.660 52.037 -0.079 0.000 0.673 189 A CB -0.100 18.850 19.000 -0.083 0.000 0.830 189 A HN 0.328 nan 8.150 nan 0.000 0.453 190 L N -2.970 118.159 121.223 -0.156 0.000 2.286 190 L HA 0.154 4.494 4.340 -0.000 0.000 0.203 190 L C 0.040 176.525 176.870 -0.641 0.000 1.068 190 L CA 0.607 55.222 54.840 -0.375 0.000 0.811 190 L CB 0.195 42.072 42.059 -0.303 0.000 0.989 190 L HN 0.398 nan 8.230 nan 0.000 0.467 191 Y N -1.416 118.863 120.300 -0.035 0.000 2.535 191 Y HA 0.279 4.829 4.550 -0.000 0.000 0.351 191 Y C -1.969 173.917 175.900 -0.024 0.000 1.050 191 Y CA -1.819 56.262 58.100 -0.032 0.000 1.168 191 Y CB 0.301 38.737 38.460 -0.040 0.000 1.116 191 Y HN -0.093 nan 8.280 nan 0.000 0.654 192 P HA -0.153 nan 4.420 nan 0.000 0.216 192 P C 0.857 178.192 177.300 0.058 0.000 1.153 192 P CA 1.682 64.809 63.100 0.045 0.000 0.858 192 P CB 0.455 32.162 31.700 0.012 0.000 0.789 193 D N -1.236 119.204 120.400 0.066 0.000 2.311 193 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 193 D C 1.236 177.566 176.300 0.049 0.000 0.972 193 D CA 0.883 54.916 54.000 0.055 0.000 0.887 193 D CB -0.455 40.380 40.800 0.057 0.000 0.915 193 D HN 0.211 nan 8.370 nan 0.000 0.497 194 L N -0.194 121.067 121.223 0.063 0.000 2.700 194 L HA 0.231 4.571 4.340 -0.000 0.000 0.234 194 L C -0.404 176.477 176.870 0.019 0.000 1.156 194 L CA -0.178 54.674 54.840 0.020 0.000 0.946 194 L CB 0.634 42.680 42.059 -0.021 0.000 1.216 194 L HN -0.197 nan 8.230 nan 0.000 0.493 195 V N -0.944 118.997 119.914 0.046 0.000 2.789 195 V HA 0.419 4.539 4.120 -0.000 0.000 0.311 195 V C -1.331 174.810 176.094 0.078 0.000 1.073 195 V CA -0.615 61.723 62.300 0.065 0.000 0.921 195 V CB 2.680 34.551 31.823 0.081 0.000 1.009 195 V HN -0.017 nan 8.190 nan 0.000 0.426 196 D N 2.517 122.984 120.400 0.111 0.000 2.328 196 D HA 0.344 4.984 4.640 -0.000 0.000 0.243 196 D C 0.710 177.079 176.300 0.115 0.000 1.324 196 D CA -0.400 53.657 54.000 0.095 0.000 0.966 196 D CB 1.115 41.963 40.800 0.080 0.000 1.324 196 D HN 0.362 nan 8.370 nan 0.000 0.549 197 L N 1.562 122.832 121.223 0.078 0.000 2.263 197 L HA -0.139 4.201 4.340 -0.000 0.000 0.216 197 L C 1.128 178.007 176.870 0.015 0.000 1.111 197 L CA 0.933 55.791 54.840 0.030 0.000 0.773 197 L CB -0.075 41.986 42.059 0.004 0.000 0.906 197 L HN 0.402 nan 8.230 nan 0.000 0.439 198 D N 0.138 120.559 120.400 0.035 0.000 2.221 198 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 198 D C 2.152 178.482 176.300 0.050 0.000 0.982 198 D CA 1.076 55.096 54.000 0.033 0.000 0.857 198 D CB -0.026 40.795 40.800 0.035 0.000 0.934 198 D HN 0.338 nan 8.370 nan 0.000 0.475 199 R N -0.106 120.445 120.500 0.084 0.000 2.297 199 R HA 0.122 4.462 4.340 -0.000 0.000 0.197 199 R C 0.324 176.702 176.300 0.130 0.000 0.943 199 R CA -0.117 56.062 56.100 0.133 0.000 1.038 199 R CB 0.498 30.906 30.300 0.179 0.000 0.957 199 R HN -0.032 nan 8.270 nan 0.000 0.484 200 V N 2.439 122.362 119.914 0.014 0.000 2.509 200 V HA -0.055 4.065 4.120 -0.000 0.000 0.297 200 V C 0.421 176.463 176.094 -0.088 0.000 1.014 200 V CA 0.388 62.594 62.300 -0.156 0.000 1.127 200 V CB 0.914 32.547 31.823 -0.317 0.000 0.925 200 V HN -0.048 nan 8.190 nan 0.000 0.480 201 V N 4.903 124.768 119.914 -0.081 0.000 2.408 201 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 201 V C 0.269 176.278 176.094 -0.142 0.000 1.047 201 V CA -0.369 61.912 62.300 -0.031 0.000 0.937 201 V CB 1.353 33.196 31.823 0.032 0.000 0.999 201 V HN 0.905 nan 8.190 nan 0.000 0.472 202 D N 4.746 125.076 120.400 -0.117 0.000 2.365 202 D HA 0.373 5.013 4.640 -0.000 0.000 0.237 202 D C -0.236 175.997 176.300 -0.111 0.000 1.190 202 D CA 0.012 53.902 54.000 -0.183 0.000 0.867 202 D CB 0.145 40.885 40.800 -0.100 0.000 1.050 202 D HN 0.817 nan 8.370 nan 0.000 0.491 203 H N 0.969 120.026 119.070 -0.022 0.000 2.928 203 H HA 0.679 5.234 4.556 -0.000 0.000 0.371 203 H C -2.670 172.646 175.328 -0.019 0.000 1.186 203 H CA -2.063 53.973 56.048 -0.019 0.000 1.134 203 H CB 0.179 29.930 29.762 -0.019 0.000 1.824 203 H HN 0.044 nan 8.280 nan 0.000 0.554 204 P HA 0.174 nan 4.420 nan 0.000 0.272 204 P C -2.497 174.884 177.300 0.134 0.000 1.230 204 P CA -1.121 62.030 63.100 0.086 0.000 0.788 204 P CB -0.045 31.675 31.700 0.033 0.000 0.949 205 P HA 0.039 nan 4.420 nan 0.000 0.265 205 P C -0.276 177.007 177.300 -0.028 0.000 1.187 205 P CA 0.431 63.552 63.100 0.036 0.000 0.766 205 P CB 0.115 31.805 31.700 -0.018 0.000 0.820 206 A N 2.612 125.406 122.820 -0.044 0.000 2.371 206 A HA 0.566 4.886 4.320 -0.000 0.000 0.257 206 A C 0.274 177.620 177.584 -0.397 0.000 1.089 206 A CA 0.133 52.019 52.037 -0.252 0.000 0.794 206 A CB -0.119 18.780 19.000 -0.168 0.000 1.029 206 A HN 0.590 nan 8.150 nan 0.000 0.488 207 T N -0.633 113.509 114.554 -0.687 0.000 2.886 207 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 207 T C -0.792 173.410 174.700 -0.829 0.000 1.012 207 T CA -0.455 61.324 62.100 -0.534 0.000 0.982 207 T CB 0.818 69.521 68.868 -0.275 0.000 1.018 207 T HN 0.377 nan 8.240 nan 0.000 0.451 208 F N 1.294 121.170 119.950 -0.123 0.000 2.588 208 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 208 F C -1.975 173.690 175.800 -0.225 0.000 1.069 208 F CA -2.171 55.725 58.000 -0.174 0.000 0.931 208 F CB 0.915 39.809 39.000 -0.176 0.000 1.260 208 F HN 0.485 nan 8.300 nan 0.000 0.465 209 P HA 0.185 nan 4.420 nan 0.000 0.272 209 P C -2.556 174.563 177.300 -0.302 0.000 1.254 209 P CA -1.178 61.719 63.100 -0.338 0.000 0.795 209 P CB -0.009 31.220 31.700 -0.786 0.000 1.022 210 P HA 0.172 nan 4.420 nan 0.000 0.235 210 P C -0.990 176.377 177.300 0.113 0.000 1.725 210 P CA 0.201 63.304 63.100 0.005 0.000 0.894 210 P CB -0.943 30.806 31.700 0.081 0.000 1.704 211 Y N -3.584 116.724 120.300 0.014 0.000 2.741 211 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 211 Y C -1.607 174.269 175.900 -0.040 0.000 1.226 211 Y CA -1.707 56.393 58.100 -0.000 0.000 1.072 211 Y CB 0.335 38.798 38.460 0.004 0.000 1.331 211 Y HN -0.297 nan 8.280 nan 0.000 0.453 212 D N 0.463 120.967 120.400 0.173 0.000 2.340 212 D HA 0.733 5.372 4.640 -0.000 0.000 0.240 212 D C -1.285 174.956 176.300 -0.098 0.000 1.001 212 D CA -0.552 53.400 54.000 -0.081 0.000 0.888 212 D CB 2.599 43.291 40.800 -0.179 0.000 1.310 212 D HN 0.563 nan 8.370 nan 0.000 0.474 213 V N 1.499 121.186 119.914 -0.378 0.000 2.769 213 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 213 V C -1.140 174.554 176.094 -0.666 0.000 1.061 213 V CA -0.705 61.420 62.300 -0.291 0.000 0.931 213 V CB 1.369 33.153 31.823 -0.064 0.000 1.010 213 V HN 0.433 nan 8.190 nan 0.000 0.433 214 F N 2.003 121.982 119.950 0.048 0.000 2.574 214 F HA 0.651 5.178 4.527 -0.000 0.000 0.313 214 F C -2.000 173.812 175.800 0.019 0.000 1.130 214 F CA -1.848 56.169 58.000 0.029 0.000 0.936 214 F CB 1.114 40.136 39.000 0.036 0.000 1.219 214 F HN 0.348 nan 8.300 nan 0.000 0.445 215 P HA 0.187 nan 4.420 nan 0.000 0.269 215 P C -0.557 176.763 177.300 0.033 0.000 1.209 215 P CA -0.421 62.767 63.100 0.147 0.000 0.776 215 P CB 0.718 32.462 31.700 0.073 0.000 0.876 216 V N 1.635 121.556 119.914 0.012 0.000 2.901 216 V HA -0.023 4.097 4.120 -0.000 0.000 0.307 216 V C 0.005 175.993 176.094 -0.175 0.000 1.084 216 V CA 0.234 62.456 62.300 -0.129 0.000 1.184 216 V CB 0.689 32.443 31.823 -0.116 0.000 0.941 216 V HN 0.624 nan 8.190 nan 0.000 0.493 217 D N 6.568 126.865 120.400 -0.171 0.000 2.454 217 D HA 0.469 5.109 4.640 -0.000 0.000 0.225 217 D C -1.683 174.510 176.300 -0.178 0.000 1.081 217 D CA -2.147 51.767 54.000 -0.144 0.000 0.864 217 D CB 1.909 42.667 40.800 -0.070 0.000 1.040 217 D HN 0.301 nan 8.370 nan 0.000 0.517 218 P HA -0.199 nan 4.420 nan 0.000 0.217 218 P C 0.988 178.278 177.300 -0.017 0.000 1.148 218 P CA 1.416 64.390 63.100 -0.209 0.000 0.834 218 P CB 0.237 31.838 31.700 -0.164 0.000 0.783 219 A N -0.150 122.651 122.820 -0.031 0.000 2.019 219 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 219 A C 1.969 179.557 177.584 0.007 0.000 1.164 219 A CA 1.162 53.194 52.037 -0.007 0.000 0.644 219 A CB -0.855 18.133 19.000 -0.019 0.000 0.805 219 A HN 0.181 nan 8.150 nan 0.000 0.449 220 R N -0.643 119.875 120.500 0.030 0.000 2.319 220 R HA 0.052 4.392 4.340 -0.000 0.000 0.204 220 R C 0.144 176.537 176.300 0.155 0.000 0.954 220 R CA 0.789 56.926 56.100 0.062 0.000 1.066 220 R CB -0.300 30.066 30.300 0.110 0.000 0.991 220 R HN 0.369 nan 8.270 nan 0.000 0.486 221 T N 0.851 115.508 114.554 0.173 0.000 2.886 221 T HA 0.359 4.709 4.350 -0.000 0.000 0.292 221 T C -2.722 172.062 174.700 0.139 0.000 1.012 221 T CA -2.515 59.733 62.100 0.246 0.000 0.982 221 T CB 1.742 70.848 68.868 0.397 0.000 1.018 221 T HN -0.214 nan 8.240 nan 0.000 0.451 222 P HA 0.124 nan 4.420 nan 0.000 0.266 222 P C 0.516 177.858 177.300 0.070 0.000 1.180 222 P CA 0.100 63.133 63.100 -0.111 0.000 0.765 222 P CB 0.350 31.802 31.700 -0.414 0.000 0.806 223 A N 6.603 129.448 122.820 0.042 0.000 1.902 223 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 223 A C -0.174 177.563 177.584 0.256 0.000 1.181 223 A CA 1.609 53.735 52.037 0.148 0.000 0.623 223 A CB -2.358 16.702 19.000 0.099 0.000 0.818 223 A HN 0.553 nan 8.150 nan 0.000 0.443 224 P HA -0.032 nan 4.420 nan 0.000 0.222 224 P C 1.162 178.508 177.300 0.076 0.000 1.147 224 P CA 1.921 64.970 63.100 -0.085 0.000 0.790 224 P CB -0.173 31.304 31.700 -0.372 0.000 0.780 225 G N -0.916 107.936 108.800 0.086 0.000 2.259 225 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 225 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 225 G C 0.393 175.274 174.900 -0.033 0.000 1.001 225 G CA 0.242 45.203 45.100 -0.232 0.000 0.627 225 G HN 0.633 nan 8.290 nan 0.000 0.501 226 T N -0.112 114.501 114.554 0.098 0.000 2.913 226 T HA 0.670 5.020 4.350 -0.000 0.000 0.297 226 T C 1.439 176.289 174.700 0.249 0.000 1.029 226 T CA -0.108 62.111 62.100 0.199 0.000 1.104 226 T CB 1.764 70.786 68.868 0.258 0.000 0.964 226 T HN 0.287 nan 8.240 nan 0.000 0.532 227 L N 1.114 122.490 121.223 0.255 0.000 2.585 227 L HA 0.252 4.592 4.340 -0.000 0.000 0.226 227 L C 1.011 178.033 176.870 0.253 0.000 1.113 227 L CA -0.164 54.821 54.840 0.242 0.000 0.876 227 L CB -0.138 42.057 42.059 0.227 0.000 1.072 227 L HN 0.970 nan 8.230 nan 0.000 0.468 228 S N -2.638 113.218 115.700 0.260 0.000 2.588 228 S HA 0.327 4.797 4.470 -0.000 0.000 0.269 228 S C -0.669 173.920 174.600 -0.018 0.000 1.157 228 S CA -0.719 57.564 58.200 0.139 0.000 0.824 228 S CB 1.832 65.101 63.200 0.115 0.000 1.126 228 S HN -0.078 nan 8.310 nan 0.000 0.464 229 S N 0.031 115.631 115.700 -0.166 0.000 2.565 229 S HA 0.595 5.065 4.470 -0.000 0.000 0.276 229 S C 0.823 175.364 174.600 -0.098 0.000 1.326 229 S CA -0.066 57.989 58.200 -0.241 0.000 1.045 229 S CB 0.650 63.691 63.200 -0.266 0.000 0.918 229 S HN 1.529 nan 8.310 nan 0.000 0.505 230 A N 4.363 127.087 122.820 -0.160 0.000 2.465 230 A HA 0.269 4.589 4.320 -0.000 0.000 0.255 230 A C 1.740 179.254 177.584 -0.117 0.000 1.274 230 A CA -0.104 51.876 52.037 -0.094 0.000 0.920 230 A CB -0.283 18.659 19.000 -0.097 0.000 1.033 230 A HN 0.945 nan 8.150 nan 0.000 0.516 231 K N 0.749 121.069 120.400 -0.132 0.000 2.089 231 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 231 K C 1.494 178.058 176.600 -0.060 0.000 1.048 231 K CA 2.046 58.273 56.287 -0.100 0.000 0.926 231 K CB -0.218 32.228 32.500 -0.090 0.000 0.714 231 K HN 0.527 nan 8.250 nan 0.000 0.448 232 T N -1.812 112.715 114.554 -0.045 0.000 3.272 232 T HA 0.384 4.733 4.350 -0.000 0.000 0.250 232 T C 0.235 174.905 174.700 -0.049 0.000 1.082 232 T CA -0.170 61.907 62.100 -0.039 0.000 0.968 232 T CB 0.265 69.115 68.868 -0.030 0.000 1.015 232 T HN 0.254 nan 8.240 nan 0.000 0.563 233 A N 1.691 124.488 122.820 -0.039 0.000 2.354 233 A HA 0.682 5.002 4.320 -0.000 0.000 0.269 233 A C 0.528 178.093 177.584 -0.032 0.000 1.109 233 A CA -0.490 51.529 52.037 -0.031 0.000 0.800 233 A CB 0.422 19.426 19.000 0.007 0.000 1.045 233 A HN 0.854 nan 8.150 nan 0.000 0.489 234 S N 1.119 116.794 115.700 -0.042 0.000 2.556 234 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 234 S C 0.541 175.117 174.600 -0.041 0.000 1.135 234 S CA -0.628 57.550 58.200 -0.037 0.000 0.858 234 S CB 1.451 64.626 63.200 -0.041 0.000 1.114 234 S HN 0.811 nan 8.310 nan 0.000 0.468 235 R N 0.342 120.821 120.500 -0.033 0.000 2.159 235 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 235 R C 1.031 177.303 176.300 -0.047 0.000 1.131 235 R CA 1.867 57.944 56.100 -0.039 0.000 0.982 235 R CB -0.280 30.001 30.300 -0.032 0.000 0.868 235 R HN 0.780 nan 8.270 nan 0.000 0.453 236 E N 0.422 120.596 120.200 -0.043 0.000 2.046 236 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 236 E C 1.792 178.361 176.600 -0.053 0.000 0.982 236 E CA 1.325 57.699 56.400 -0.043 0.000 0.800 236 E CB 0.051 29.730 29.700 -0.036 0.000 0.756 236 E HN 0.270 nan 8.360 nan 0.000 0.449 237 K N -0.169 120.192 120.400 -0.065 0.000 2.147 237 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 237 K C 2.133 178.673 176.600 -0.101 0.000 1.049 237 K CA 1.090 57.326 56.287 -0.084 0.000 0.936 237 K CB -0.282 32.153 32.500 -0.109 0.000 0.722 237 K HN 0.212 nan 8.250 nan 0.000 0.446 238 G N 1.853 110.593 108.800 -0.100 0.000 2.421 238 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 238 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 238 G C 1.268 176.110 174.900 -0.097 0.000 1.171 238 G CA 0.502 45.531 45.100 -0.118 0.000 0.775 238 G HN 0.195 nan 8.290 nan 0.000 0.543 239 E N 0.231 120.388 120.200 -0.071 0.000 2.153 239 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 239 E C 2.437 179.011 176.600 -0.042 0.000 0.988 239 E CA 0.579 56.945 56.400 -0.057 0.000 0.811 239 E CB -0.377 29.296 29.700 -0.046 0.000 0.746 239 E HN 0.419 nan 8.360 nan 0.000 0.466 240 L N 0.949 122.148 121.223 -0.039 0.000 2.072 240 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 240 L C 2.186 179.057 176.870 0.003 0.000 1.079 240 L CA 1.286 56.117 54.840 -0.015 0.000 0.752 240 L CB -0.414 41.637 42.059 -0.014 0.000 0.906 240 L HN -0.001 nan 8.230 nan 0.000 0.436 241 I N -1.121 119.433 120.570 -0.028 0.000 2.179 241 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 241 I C 2.389 178.520 176.117 0.023 0.000 1.088 241 I CA 1.101 62.400 61.300 -0.001 0.000 1.357 241 I CB -0.435 37.446 38.000 -0.199 0.000 1.051 241 I HN 0.313 nan 8.210 nan 0.000 0.409 242 L N 1.214 122.414 121.223 -0.038 0.000 1.990 242 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 242 L C 2.448 179.311 176.870 -0.012 0.000 1.072 242 L CA 2.079 56.895 54.840 -0.040 0.000 0.755 242 L CB -0.670 41.347 42.059 -0.070 0.000 0.889 242 L HN 0.169 nan 8.230 nan 0.000 0.432 243 E N -0.976 119.222 120.200 -0.004 0.000 2.106 243 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 243 E C 2.089 178.710 176.600 0.034 0.000 0.984 243 E CA 1.527 57.930 56.400 0.005 0.000 0.806 243 E CB -0.328 29.374 29.700 0.003 0.000 0.750 243 E HN 0.360 nan 8.360 nan 0.000 0.458 244 V N -0.225 119.729 119.914 0.067 0.000 2.295 244 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 244 V C 2.495 178.672 176.094 0.139 0.000 1.049 244 V CA 1.834 64.203 62.300 0.114 0.000 1.024 244 V CB -0.559 31.358 31.823 0.156 0.000 0.648 244 V HN 0.457 nan 8.190 nan 0.000 0.447 245 C N -0.773 118.610 119.300 0.138 0.000 2.462 245 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 245 C C 2.738 177.694 174.990 -0.056 0.000 1.253 245 C CA 0.697 59.776 59.018 0.101 0.000 1.713 245 C CB -0.830 27.003 27.740 0.156 0.000 2.049 245 C HN 0.426 nan 8.230 nan 0.000 0.477 246 V N 0.752 120.641 119.914 -0.042 0.000 2.252 246 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 246 V C 2.524 178.580 176.094 -0.063 0.000 1.056 246 V CA 2.123 64.379 62.300 -0.072 0.000 1.022 246 V CB -0.947 30.845 31.823 -0.052 0.000 0.641 246 V HN 0.617 nan 8.190 nan 0.000 0.445 247 Q N -0.238 119.552 119.800 -0.016 0.000 2.084 247 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 247 Q C 2.400 178.416 176.000 0.025 0.000 0.978 247 Q CA 1.694 57.501 55.803 0.008 0.000 0.844 247 Q CB -0.558 28.199 28.738 0.032 0.000 0.898 247 Q HN 0.745 nan 8.270 nan 0.000 0.426 248 G N 0.926 109.763 108.800 0.061 0.000 2.421 248 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 248 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 248 G C 1.404 176.313 174.900 0.016 0.000 1.171 248 G CA 0.600 45.814 45.100 0.190 0.000 0.775 248 G HN 0.220 nan 8.290 nan 0.000 0.543 249 I N 1.291 121.596 120.570 -0.441 0.000 2.353 249 I HA -0.093 4.076 4.170 -0.000 0.000 0.248 249 I C 3.274 179.283 176.117 -0.179 0.000 1.119 249 I CA 0.783 61.727 61.300 -0.593 0.000 1.417 249 I CB -0.180 37.412 38.000 -0.680 0.000 1.078 249 I HN 0.237 nan 8.210 nan 0.000 0.421 250 A N 0.617 123.370 122.820 -0.112 0.000 1.908 250 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 250 A C 1.979 179.564 177.584 0.001 0.000 1.181 250 A CA 2.085 54.096 52.037 -0.043 0.000 0.627 250 A CB -0.559 18.420 19.000 -0.035 0.000 0.818 250 A HN 0.344 nan 8.150 nan 0.000 0.445 251 D N -0.172 120.241 120.400 0.022 0.000 2.183 251 D HA 0.014 4.654 4.640 -0.000 0.000 0.203 251 D C 2.222 178.561 176.300 0.065 0.000 0.969 251 D CA 1.303 55.332 54.000 0.048 0.000 0.842 251 D CB -0.328 40.510 40.800 0.064 0.000 0.957 251 D HN 0.429 nan 8.370 nan 0.000 0.484 252 A N 0.920 123.801 122.820 0.102 0.000 1.898 252 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 252 A C 2.342 179.958 177.584 0.054 0.000 1.181 252 A CA 0.761 52.873 52.037 0.125 0.000 0.620 252 A CB -0.612 18.560 19.000 0.287 0.000 0.819 252 A HN 0.172 nan 8.150 nan 0.000 0.442 253 I N -0.875 119.731 120.570 0.059 0.000 2.252 253 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 253 I C 2.720 178.901 176.117 0.106 0.000 1.102 253 I CA 1.180 62.546 61.300 0.109 0.000 1.385 253 I CB -0.389 37.697 38.000 0.143 0.000 1.064 253 I HN 0.305 nan 8.210 nan 0.000 0.414 254 R N 0.549 121.090 120.500 0.067 0.000 2.096 254 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 254 R C 2.198 178.516 176.300 0.029 0.000 1.127 254 R CA 1.615 57.749 56.100 0.056 0.000 0.968 254 R CB -0.336 29.985 30.300 0.035 0.000 0.861 254 R HN 0.327 nan 8.270 nan 0.000 0.440 255 E N 0.980 121.184 120.200 0.005 0.000 2.031 255 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 255 E C 1.775 178.324 176.600 -0.084 0.000 0.994 255 E CA 1.348 57.733 56.400 -0.024 0.000 0.800 255 E CB 0.140 29.831 29.700 -0.014 0.000 0.752 255 E HN 0.152 nan 8.360 nan 0.000 0.447 256 E N -0.665 119.430 120.200 -0.176 0.000 2.152 256 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 256 E C -0.057 176.228 176.600 -0.525 0.000 0.983 256 E CA 0.622 56.770 56.400 -0.419 0.000 0.818 256 E CB 0.064 29.365 29.700 -0.665 0.000 0.758 256 E HN 0.238 nan 8.360 nan 0.000 0.467 257 F N 1.922 121.866 119.950 -0.010 0.000 2.449 257 F HA 0.288 4.815 4.527 -0.000 0.000 0.344 257 F C -2.118 173.668 175.800 -0.024 0.000 1.180 257 F CA -3.002 54.983 58.000 -0.025 0.000 1.209 257 F CB 0.960 39.938 39.000 -0.037 0.000 1.440 257 F HN -0.207 nan 8.300 nan 0.000 0.526 258 P HA 0.179 nan 4.420 nan 0.000 0.275 258 P C -2.446 174.888 177.300 0.057 0.000 1.227 258 P CA -1.217 61.921 63.100 0.064 0.000 0.781 258 P CB 0.638 32.356 31.700 0.030 0.000 0.906 259 P HA 0.022 nan 4.420 nan 0.000 0.269 259 P C -0.784 176.521 177.300 0.009 0.000 1.209 259 P CA 0.224 63.333 63.100 0.015 0.000 0.776 259 P CB 0.532 32.235 31.700 0.005 0.000 0.876 260 T N 0.000 114.554 114.554 0.000 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 260 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 260 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658