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 3blw_1_M DATA FIRST_RESID 6 DATA SEQUENCE AERTLPKKYG GRFTVTLIPG DGVGKEITDS VRTIFEAENI PIDWETINIX DATA SEQUENCE XXXXKEGVYE AVESLKRNKI GLKGLWHTPA DQTGHGSLNV ALRKQLDIYA DATA SEQUENCE NVALFKSLKG VKTRIPDIDL IVIRENTEGE FSGLEHESVP GVVESLKVMT DATA SEQUENCE RPKTERIARF AFDFAKKYNR KSVTAVHKAN IMKLGDGLFR NIITEIGQKE DATA SEQUENCE YPDIDVSSII VDNASMQAVA KPHQFDVLVT PSMYGTILGN IGAALIGGPG DATA SEQUENCE LVAGANFGRD YAVFEPGSRH VGLDIKGQNV ANPTAMILSS TLMLNHLGLN DATA SEQUENCE EYATRISKAV HETIAEGKHT TRDIGGSSST TDFTNEIINK LSTM 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.596 177.584 0.019 0.000 1.274 6 A CA 0.000 52.048 52.037 0.019 0.000 0.836 6 A CB 0.000 19.011 19.000 0.017 0.000 0.831 7 E N 0.237 120.448 120.200 0.018 0.000 2.202 7 E HA -0.244 4.103 4.350 -0.005 0.000 0.214 7 E C 0.403 177.015 176.600 0.020 0.000 1.303 7 E CA 1.171 57.582 56.400 0.018 0.000 0.714 7 E CB -1.428 28.279 29.700 0.013 0.000 1.130 7 E HN 0.695 nan 8.360 nan 0.000 0.356 8 R N -0.898 119.618 120.500 0.027 0.000 2.404 8 R HA 0.112 4.449 4.340 -0.005 0.000 0.236 8 R C 1.374 177.701 176.300 0.045 0.000 1.044 8 R CA 0.986 57.106 56.100 0.034 0.000 1.133 8 R CB -0.242 30.083 30.300 0.041 0.000 1.142 8 R HN 0.190 nan 8.270 nan 0.000 0.512 9 T N -3.171 111.408 114.554 0.041 0.000 3.058 9 T HA 0.291 4.638 4.350 -0.005 0.000 0.278 9 T C 0.226 174.961 174.700 0.058 0.000 0.974 9 T CA -0.517 61.611 62.100 0.047 0.000 0.893 9 T CB 0.110 68.995 68.868 0.028 0.000 1.138 9 T HN 0.080 nan 8.240 nan 0.000 0.529 10 L N 1.212 122.469 121.223 0.057 0.000 2.567 10 L HA 0.626 4.962 4.340 -0.005 0.000 0.238 10 L C -2.470 174.463 176.870 0.105 0.000 1.168 10 L CA -2.571 52.316 54.840 0.078 0.000 0.817 10 L CB -0.309 41.788 42.059 0.063 0.000 1.409 10 L HN -0.140 nan 8.230 nan 0.000 0.502 11 P HA 0.142 nan 4.420 nan 0.000 0.281 11 P C -1.097 176.287 177.300 0.140 0.000 1.252 11 P CA -0.641 62.574 63.100 0.192 0.000 0.778 11 P CB 0.579 32.441 31.700 0.270 0.000 0.895 12 K N 3.069 123.513 120.400 0.072 0.000 2.472 12 K HA -0.076 4.240 4.320 -0.005 0.000 0.269 12 K C -0.049 176.474 176.600 -0.127 0.000 1.056 12 K CA 1.229 57.473 56.287 -0.072 0.000 1.158 12 K CB -0.394 32.100 32.500 -0.010 0.000 0.821 12 K HN 0.343 nan 8.250 nan 0.000 0.486 13 K N 3.942 124.092 120.400 -0.418 0.000 2.571 13 K HA 0.256 4.572 4.320 -0.005 0.000 0.252 13 K C -1.793 174.472 176.600 -0.558 0.000 0.956 13 K CA -0.584 55.430 56.287 -0.456 0.000 0.822 13 K CB 0.704 32.910 32.500 -0.490 0.000 1.286 13 K HN 0.526 nan 8.250 nan 0.000 0.439 14 Y N 1.372 121.586 120.300 -0.143 0.000 2.346 14 Y HA 0.307 4.854 4.550 -0.006 0.000 0.332 14 Y C 0.704 176.534 175.900 -0.116 0.000 0.985 14 Y CA -0.703 57.337 58.100 -0.100 0.000 1.112 14 Y CB 2.473 40.897 38.460 -0.060 0.000 1.170 14 Y HN 0.904 nan 8.280 nan 0.000 0.447 15 G N 2.360 111.199 108.800 0.066 0.000 2.266 15 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.269 15 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.269 15 G C 1.079 175.942 174.900 -0.063 0.000 0.863 15 G CA 1.066 46.162 45.100 -0.006 0.000 1.268 15 G HN 1.689 nan 8.290 nan 0.000 0.426 16 G N -0.280 108.434 108.800 -0.143 0.000 2.184 16 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.264 16 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.264 16 G C 0.497 175.236 174.900 -0.268 0.000 0.975 16 G CA 0.789 45.770 45.100 -0.199 0.000 0.642 16 G HN 1.093 nan 8.290 nan 0.000 0.536 17 R N -0.154 120.206 120.500 -0.234 0.000 2.337 17 R HA 0.524 4.860 4.340 -0.005 0.000 0.319 17 R C -0.458 175.718 176.300 -0.206 0.000 0.954 17 R CA -0.708 55.287 56.100 -0.175 0.000 0.840 17 R CB 0.693 30.957 30.300 -0.060 0.000 1.164 17 R HN 0.109 nan 8.270 nan 0.000 0.472 18 F N 0.849 120.745 119.950 -0.090 0.000 2.459 18 F HA 0.094 4.617 4.527 -0.006 0.000 0.346 18 F C 1.249 176.995 175.800 -0.090 0.000 1.128 18 F CA 0.493 58.438 58.000 -0.091 0.000 1.268 18 F CB 0.917 39.862 39.000 -0.091 0.000 1.161 18 F HN 0.230 nan 8.300 nan 0.000 0.583 19 T N 3.065 117.701 114.554 0.137 0.000 2.893 19 T HA 0.446 4.792 4.350 -0.005 0.000 0.324 19 T C -0.375 174.390 174.700 0.108 0.000 1.082 19 T CA -0.474 61.679 62.100 0.088 0.000 0.983 19 T CB 0.530 69.456 68.868 0.097 0.000 1.005 19 T HN 0.220 nan 8.240 nan 0.000 0.475 20 V N 3.413 123.378 119.914 0.085 0.000 2.617 20 V HA 0.392 4.508 4.120 -0.005 0.000 0.298 20 V C 0.804 177.042 176.094 0.239 0.000 1.048 20 V CA -0.616 61.777 62.300 0.155 0.000 0.964 20 V CB 1.872 33.784 31.823 0.147 0.000 1.004 20 V HN 0.797 nan 8.190 nan 0.000 0.466 21 T N 5.227 119.900 114.554 0.198 0.000 2.869 21 T HA 0.462 4.809 4.350 -0.005 0.000 0.295 21 T C -0.542 174.255 174.700 0.161 0.000 0.987 21 T CA -0.010 62.185 62.100 0.157 0.000 1.109 21 T CB 0.747 69.659 68.868 0.074 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.912 126.197 121.223 0.102 0.000 2.343 22 L HA 0.597 4.934 4.340 -0.005 0.000 0.278 22 L C -1.114 175.691 176.870 -0.109 0.000 0.996 22 L CA -0.321 54.484 54.840 -0.057 0.000 0.831 22 L CB 0.928 42.884 42.059 -0.171 0.000 1.232 22 L HN 0.635 nan 8.230 nan 0.000 0.413 23 I N 7.964 128.424 120.570 -0.184 0.000 2.502 23 I HA 0.297 4.464 4.170 -0.005 0.000 0.276 23 I C -1.709 174.213 176.117 -0.324 0.000 1.057 23 I CA -1.550 59.611 61.300 -0.232 0.000 1.163 23 I CB 1.538 39.342 38.000 -0.327 0.000 1.288 23 I HN 0.475 nan 8.210 nan 0.000 0.479 24 P HA -0.070 nan 4.420 nan 0.000 0.214 24 P C 0.909 178.041 177.300 -0.280 0.000 1.163 24 P CA 1.268 64.222 63.100 -0.242 0.000 0.883 24 P CB 0.222 31.823 31.700 -0.164 0.000 0.788 25 G N -0.646 107.992 108.800 -0.270 0.000 2.693 25 G HA2 -0.151 3.805 3.960 -0.005 0.000 0.226 25 G HA3 -0.151 3.805 3.960 -0.005 0.000 0.226 25 G C -0.981 173.873 174.900 -0.076 0.000 1.354 25 G CA -0.291 44.608 45.100 -0.334 0.000 0.873 25 G HN 0.150 nan 8.290 nan 0.000 0.562 26 D N 0.868 121.287 120.400 0.031 0.000 2.387 26 D HA 0.572 5.209 4.640 -0.005 0.000 0.251 26 D C 1.309 177.628 176.300 0.032 0.000 1.141 26 D CA 1.380 55.435 54.000 0.092 0.000 0.987 26 D CB 0.569 41.492 40.800 0.205 0.000 1.116 26 D HN 1.861 nan 8.370 nan 0.000 0.491 27 G N -0.422 108.393 108.800 0.024 0.000 2.564 27 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.273 27 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.273 27 G C 1.082 175.973 174.900 -0.015 0.000 1.242 27 G CA 0.617 45.720 45.100 0.005 0.000 0.951 27 G HN 0.929 nan 8.290 nan 0.000 0.564 28 V N 0.011 119.915 119.914 -0.017 0.000 3.330 28 V HA 0.243 4.360 4.120 -0.005 0.000 0.273 28 V C 2.626 178.689 176.094 -0.052 0.000 1.179 28 V CA 2.219 64.500 62.300 -0.031 0.000 1.174 28 V CB -1.317 30.490 31.823 -0.028 0.000 0.794 28 V HN 2.107 nan 8.190 nan 0.000 0.527 29 G N 1.358 110.121 108.800 -0.062 0.000 2.586 29 G HA2 -0.441 3.516 3.960 -0.005 0.000 0.218 29 G HA3 -0.441 3.516 3.960 -0.005 0.000 0.218 29 G C 1.426 176.257 174.900 -0.115 0.000 1.216 29 G CA 1.436 46.473 45.100 -0.105 0.000 0.786 29 G HN 0.631 nan 8.290 nan 0.000 0.583 30 K N 1.214 121.559 120.400 -0.091 0.000 2.074 30 K HA -0.138 4.179 4.320 -0.005 0.000 0.209 30 K C 2.382 178.926 176.600 -0.093 0.000 1.048 30 K CA 2.167 58.399 56.287 -0.092 0.000 0.926 30 K CB -0.394 32.071 32.500 -0.059 0.000 0.713 30 K HN 0.591 nan 8.250 nan 0.000 0.444 31 E N -0.100 120.057 120.200 -0.072 0.000 2.051 31 E HA -0.094 4.253 4.350 -0.005 0.000 0.189 31 E C 2.211 178.766 176.600 -0.074 0.000 0.979 31 E CA 1.133 57.496 56.400 -0.061 0.000 0.803 31 E CB -0.261 29.415 29.700 -0.039 0.000 0.761 31 E HN 0.307 nan 8.360 nan 0.000 0.451 32 I N 1.858 122.380 120.570 -0.080 0.000 2.454 32 I HA -0.221 3.946 4.170 -0.005 0.000 0.254 32 I C 1.829 177.864 176.117 -0.136 0.000 1.156 32 I CA 1.172 62.421 61.300 -0.084 0.000 1.433 32 I CB -0.077 37.877 38.000 -0.076 0.000 1.082 32 I HN 0.185 nan 8.210 nan 0.000 0.432 33 T N -0.858 113.586 114.554 -0.183 0.000 2.809 33 T HA -0.126 4.221 4.350 -0.005 0.000 0.260 33 T C 1.505 176.028 174.700 -0.296 0.000 1.039 33 T CA 1.075 63.005 62.100 -0.283 0.000 1.141 33 T CB -0.428 68.248 68.868 -0.320 0.000 0.869 33 T HN 0.246 nan 8.240 nan 0.000 0.437 34 D N 1.474 121.746 120.400 -0.212 0.000 2.133 34 D HA -0.149 4.488 4.640 -0.005 0.000 0.192 34 D C 2.349 178.577 176.300 -0.121 0.000 1.001 34 D CA 1.615 55.519 54.000 -0.160 0.000 0.844 34 D CB -0.723 40.019 40.800 -0.098 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.055 115.590 115.700 -0.092 0.000 2.372 35 S HA -0.207 4.260 4.470 -0.005 0.000 0.227 35 S C 2.155 176.712 174.600 -0.073 0.000 1.044 35 S CA 1.865 60.035 58.200 -0.050 0.000 1.050 35 S CB -0.468 62.724 63.200 -0.013 0.000 0.901 35 S HN 0.118 nan 8.310 nan 0.000 0.447 36 V N 2.674 122.489 119.914 -0.165 0.000 2.295 36 V HA -0.144 3.973 4.120 -0.005 0.000 0.246 36 V C 2.855 178.813 176.094 -0.227 0.000 1.049 36 V CA 2.099 64.241 62.300 -0.263 0.000 1.024 36 V CB -0.863 30.684 31.823 -0.460 0.000 0.648 36 V HN 0.471 nan 8.190 nan 0.000 0.447 37 R N 0.076 120.437 120.500 -0.232 0.000 2.112 37 R HA -0.208 4.129 4.340 -0.005 0.000 0.242 37 R C 2.373 178.772 176.300 0.165 0.000 1.137 37 R CA 2.244 58.352 56.100 0.014 0.000 0.944 37 R CB -1.230 29.020 30.300 -0.084 0.000 0.857 37 R HN 0.525 nan 8.270 nan 0.000 0.435 38 T N 1.767 116.364 114.554 0.072 0.000 2.684 38 T HA -0.115 4.232 4.350 -0.005 0.000 0.267 38 T C 1.972 176.749 174.700 0.128 0.000 1.036 38 T CA 1.461 63.614 62.100 0.087 0.000 1.148 38 T CB -0.225 68.666 68.868 0.038 0.000 0.863 38 T HN 0.215 nan 8.240 nan 0.000 0.436 39 I N -0.156 120.496 120.570 0.136 0.000 2.454 39 I HA -0.106 4.061 4.170 -0.005 0.000 0.254 39 I C 1.993 178.302 176.117 0.320 0.000 1.156 39 I CA 1.070 62.479 61.300 0.182 0.000 1.433 39 I CB -0.389 37.714 38.000 0.171 0.000 1.082 39 I HN 0.133 nan 8.210 nan 0.000 0.432 40 F N 1.730 121.732 119.950 0.087 0.000 2.149 40 F HA -0.135 4.389 4.527 -0.005 0.000 0.294 40 F C 2.631 178.454 175.800 0.038 0.000 1.095 40 F CA 1.510 59.557 58.000 0.078 0.000 1.276 40 F CB -0.640 38.483 39.000 0.205 0.000 1.023 40 F HN 0.188 nan 8.300 nan 0.000 0.480 41 E N -0.152 120.201 120.200 0.256 0.000 2.208 41 E HA -0.038 4.308 4.350 -0.005 0.000 0.193 41 E C 1.986 178.640 176.600 0.090 0.000 0.988 41 E CA 0.980 57.460 56.400 0.135 0.000 0.828 41 E CB -0.473 29.311 29.700 0.140 0.000 0.763 41 E HN 0.189 nan 8.360 nan 0.000 0.478 42 A N 0.950 123.832 122.820 0.102 0.000 2.119 42 A HA -0.099 4.217 4.320 -0.005 0.000 0.217 42 A C 1.899 179.524 177.584 0.068 0.000 1.153 42 A CA 1.309 53.390 52.037 0.073 0.000 0.692 42 A CB -0.218 18.822 19.000 0.067 0.000 0.799 42 A HN 0.238 nan 8.150 nan 0.000 0.458 43 E N -0.687 119.557 120.200 0.074 0.000 2.498 43 E HA 0.092 4.439 4.350 -0.005 0.000 0.203 43 E C 0.144 176.797 176.600 0.089 0.000 1.013 43 E CA -0.089 56.366 56.400 0.092 0.000 0.927 43 E CB -0.348 29.413 29.700 0.101 0.000 1.012 43 E HN 0.381 nan 8.360 nan 0.000 0.482 44 N N 0.749 119.466 118.700 0.028 0.000 2.699 44 N HA -0.212 4.525 4.740 -0.005 0.000 0.256 44 N C -1.110 174.334 175.510 -0.109 0.000 0.993 44 N CA 0.536 53.582 53.050 -0.008 0.000 0.759 44 N CB -1.091 37.415 38.487 0.032 0.000 0.906 44 N HN 0.323 nan 8.380 nan 0.000 0.541 45 I N 1.038 121.399 120.570 -0.348 0.000 2.471 45 I HA 0.111 4.278 4.170 -0.005 0.000 0.286 45 I C -1.052 174.812 176.117 -0.422 0.000 1.079 45 I CA -1.611 59.244 61.300 -0.742 0.000 1.398 45 I CB 0.867 38.124 38.000 -1.238 0.000 1.403 45 I HN 0.118 nan 8.210 nan 0.000 0.530 46 P HA 0.028 nan 4.420 nan 0.000 0.286 46 P C -0.363 176.865 177.300 -0.121 0.000 1.577 46 P CA 0.500 63.513 63.100 -0.144 0.000 0.805 46 P CB -0.261 31.403 31.700 -0.060 0.000 1.706 47 I N -0.188 120.244 120.570 -0.231 0.000 2.530 47 I HA 0.471 4.638 4.170 -0.005 0.000 0.297 47 I C -1.407 174.463 176.117 -0.412 0.000 1.011 47 I CA -0.917 60.227 61.300 -0.260 0.000 1.107 47 I CB 2.656 40.461 38.000 -0.324 0.000 1.285 47 I HN -0.269 nan 8.210 nan 0.000 0.436 48 D N 6.861 127.076 120.400 -0.309 0.000 2.308 48 D HA 0.306 4.942 4.640 -0.005 0.000 0.242 48 D C -1.159 175.003 176.300 -0.229 0.000 1.059 48 D CA 0.317 54.162 54.000 -0.259 0.000 0.830 48 D CB 0.875 41.638 40.800 -0.062 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.288 122.630 121.300 0.069 0.000 2.304 49 W HA 0.202 4.859 4.660 -0.006 0.000 0.313 49 W C 1.031 177.574 176.519 0.041 0.000 1.323 49 W CA -0.745 56.627 57.345 0.046 0.000 1.223 49 W CB 0.585 30.056 29.460 0.017 0.000 1.237 49 W HN 0.259 nan 8.180 nan 0.000 0.535 50 E N 2.800 123.159 120.200 0.265 0.000 2.081 50 E HA 0.173 4.520 4.350 -0.005 0.000 0.281 50 E C -0.536 176.159 176.600 0.158 0.000 0.986 50 E CA -0.288 56.216 56.400 0.173 0.000 0.796 50 E CB 0.924 30.698 29.700 0.123 0.000 1.085 50 E HN 0.324 nan 8.360 nan 0.000 0.398 51 T N 5.563 120.190 114.554 0.122 0.000 2.797 51 T HA 0.514 4.861 4.350 -0.005 0.000 0.279 51 T C -0.164 174.563 174.700 0.046 0.000 0.991 51 T CA -0.854 61.285 62.100 0.065 0.000 0.979 51 T CB 0.527 69.414 68.868 0.031 0.000 0.943 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 I N 2.240 122.832 120.570 0.037 0.000 2.646 52 I HA 0.706 4.873 4.170 -0.005 0.000 0.299 52 I C -1.070 175.092 176.117 0.074 0.000 1.036 52 I CA -0.984 60.351 61.300 0.057 0.000 1.074 52 I CB 2.377 40.419 38.000 0.071 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.836 122.587 118.700 0.085 0.000 2.357 53 N HA 0.716 5.453 4.740 -0.005 0.000 0.284 53 N C -1.084 174.485 175.510 0.098 0.000 1.236 53 N CA -0.233 52.881 53.050 0.105 0.000 0.774 53 N CB 2.862 41.389 38.487 0.066 0.000 1.534 53 N HN 0.683 nan 8.380 nan 0.000 0.478 61 E N 0.156 120.251 120.200 -0.175 0.000 2.630 61 E HA 0.159 4.506 4.350 -0.005 0.000 0.218 61 E C 0.874 177.424 176.600 -0.083 0.000 0.977 61 E CA 0.304 56.615 56.400 -0.148 0.000 1.038 61 E CB 1.498 31.135 29.700 -0.105 0.000 1.051 61 E HN 0.368 nan 8.360 nan 0.000 0.487 62 G N 1.694 110.448 108.800 -0.076 0.000 2.882 62 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.206 62 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.206 62 G C 1.440 176.331 174.900 -0.014 0.000 1.155 62 G CA 0.126 45.236 45.100 0.016 0.000 0.800 62 G HN 0.213 nan 8.290 nan 0.000 0.524 63 V N 0.093 119.923 119.914 -0.140 0.000 2.828 63 V HA -0.232 3.885 4.120 -0.005 0.000 0.260 63 V C 2.006 178.087 176.094 -0.023 0.000 1.101 63 V CA 1.971 64.159 62.300 -0.186 0.000 1.123 63 V CB -0.611 31.016 31.823 -0.326 0.000 0.704 63 V HN 0.612 nan 8.190 nan 0.000 0.493 64 Y N 1.374 121.619 120.300 -0.091 0.000 2.097 64 Y HA -0.220 4.329 4.550 -0.003 0.000 0.282 64 Y C 2.475 178.359 175.900 -0.026 0.000 1.152 64 Y CA 2.450 60.520 58.100 -0.051 0.000 1.136 64 Y CB -0.152 38.279 38.460 -0.047 0.000 0.975 64 Y HN 0.387 nan 8.280 nan 0.000 0.498 65 E N 0.143 120.302 120.200 -0.069 0.000 2.204 65 E HA -0.158 4.189 4.350 -0.005 0.000 0.194 65 E C 2.279 178.810 176.600 -0.115 0.000 0.989 65 E CA 0.647 56.952 56.400 -0.158 0.000 0.824 65 E CB -0.194 29.521 29.700 0.024 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.034 123.836 122.820 -0.029 0.000 1.873 66 A HA -0.117 4.200 4.320 -0.005 0.000 0.215 66 A C 2.512 180.059 177.584 -0.062 0.000 1.186 66 A CA 0.948 53.003 52.037 0.030 0.000 0.616 66 A CB -0.650 18.475 19.000 0.208 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.018 119.829 119.914 -0.111 0.000 2.255 67 V HA -0.260 3.857 4.120 -0.005 0.000 0.247 67 V C 2.651 178.597 176.094 -0.247 0.000 1.051 67 V CA 2.538 64.734 62.300 -0.174 0.000 1.018 67 V CB -0.721 31.014 31.823 -0.147 0.000 0.641 67 V HN 0.628 nan 8.190 nan 0.000 0.445 68 E N 0.006 120.001 120.200 -0.340 0.000 2.085 68 E HA -0.193 4.154 4.350 -0.005 0.000 0.194 68 E C 2.480 178.965 176.600 -0.192 0.000 0.994 68 E CA 1.636 57.838 56.400 -0.331 0.000 0.801 68 E CB -0.530 28.841 29.700 -0.549 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 S N -0.566 115.042 115.700 -0.153 0.000 2.343 69 S HA -0.136 4.331 4.470 -0.005 0.000 0.219 69 S C 2.013 176.570 174.600 -0.071 0.000 1.033 69 S CA 1.305 59.461 58.200 -0.073 0.000 1.014 69 S CB -0.446 62.735 63.200 -0.032 0.000 0.915 69 S HN 0.341 nan 8.310 nan 0.000 0.435 70 L N 0.761 121.914 121.223 -0.116 0.000 2.127 70 L HA -0.113 4.224 4.340 -0.005 0.000 0.211 70 L C 2.696 179.423 176.870 -0.237 0.000 1.089 70 L CA 1.456 56.204 54.840 -0.153 0.000 0.757 70 L CB -0.335 41.593 42.059 -0.218 0.000 0.899 70 L HN 0.337 nan 8.230 nan 0.000 0.434 71 K N -0.603 119.623 120.400 -0.289 0.000 2.148 71 K HA -0.127 4.190 4.320 -0.005 0.000 0.204 71 K C 2.198 178.816 176.600 0.030 0.000 1.050 71 K CA 1.023 57.189 56.287 -0.203 0.000 0.942 71 K CB 0.064 32.474 32.500 -0.151 0.000 0.724 71 K HN 0.291 nan 8.250 nan 0.000 0.446 72 R N 0.289 120.793 120.500 0.007 0.000 2.055 72 R HA -0.002 4.335 4.340 -0.005 0.000 0.228 72 R C 1.739 178.085 176.300 0.076 0.000 1.143 72 R CA 1.337 57.468 56.100 0.050 0.000 0.945 72 R CB -0.297 30.026 30.300 0.039 0.000 0.841 72 R HN 0.181 nan 8.270 nan 0.000 0.429 73 N N 0.383 119.124 118.700 0.068 0.000 2.416 73 N HA -0.047 4.690 4.740 -0.005 0.000 0.177 73 N C 0.410 176.004 175.510 0.140 0.000 1.036 73 N CA 0.487 53.594 53.050 0.095 0.000 0.901 73 N CB 0.216 38.759 38.487 0.094 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.671 119.831 120.400 0.170 0.000 3.495 74 K HA -0.186 4.131 4.320 -0.005 0.000 0.288 74 K C 0.129 176.875 176.600 0.242 0.000 0.908 74 K CA 1.121 57.585 56.287 0.296 0.000 1.231 74 K CB -1.307 31.357 32.500 0.274 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.232 120.911 120.570 0.182 0.000 2.689 75 I HA 0.592 4.759 4.170 -0.005 0.000 0.299 75 I C 0.480 176.690 176.117 0.154 0.000 1.059 75 I CA -0.579 60.833 61.300 0.187 0.000 1.055 75 I CB 2.357 40.492 38.000 0.225 0.000 1.243 75 I HN 0.190 nan 8.210 nan 0.000 0.425 76 G N 5.171 114.067 108.800 0.160 0.000 2.690 76 G HA2 0.646 4.603 3.960 -0.005 0.000 0.291 76 G HA3 0.646 4.603 3.960 -0.005 0.000 0.291 76 G C -2.045 172.954 174.900 0.165 0.000 1.403 76 G CA -0.402 44.774 45.100 0.126 0.000 0.864 76 G HN 0.389 nan 8.290 nan 0.000 0.480 77 L N 1.068 122.343 121.223 0.088 0.000 2.439 77 L HA 0.712 5.049 4.340 -0.005 0.000 0.270 77 L C -0.940 175.857 176.870 -0.122 0.000 0.972 77 L CA -0.708 54.144 54.840 0.020 0.000 0.836 77 L CB 1.682 43.746 42.059 0.008 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.697 123.002 120.400 -0.158 0.000 2.512 78 K HA 0.797 5.113 4.320 -0.005 0.000 0.263 78 K C -0.477 175.964 176.600 -0.265 0.000 0.966 78 K CA -0.731 55.398 56.287 -0.264 0.000 0.851 78 K CB 2.134 34.427 32.500 -0.345 0.000 1.395 78 K HN 0.477 nan 8.250 nan 0.000 0.440 79 G N 1.019 109.624 108.800 -0.324 0.000 2.574 79 G HA2 0.412 4.368 3.960 -0.005 0.000 0.248 79 G HA3 0.412 4.368 3.960 -0.005 0.000 0.248 79 G C -0.880 173.831 174.900 -0.315 0.000 1.422 79 G CA -0.888 44.052 45.100 -0.267 0.000 1.051 79 G HN 0.290 nan 8.290 nan 0.000 0.560 80 L N -0.225 120.862 121.223 -0.226 0.000 2.331 80 L HA 0.447 4.783 4.340 -0.005 0.000 0.275 80 L C -0.410 176.387 176.870 -0.123 0.000 1.022 80 L CA -0.782 53.961 54.840 -0.162 0.000 0.812 80 L CB 1.553 43.583 42.059 -0.048 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.805 122.107 121.300 0.003 0.000 2.213 81 W HA 0.230 4.889 4.660 -0.003 0.000 0.356 81 W C 0.234 176.800 176.519 0.078 0.000 1.273 81 W CA -0.327 57.037 57.345 0.033 0.000 1.391 81 W CB 0.691 30.157 29.460 0.010 0.000 1.187 81 W HN 0.533 nan 8.180 nan 0.000 0.649 82 H N -0.252 118.996 119.070 0.297 0.000 2.481 82 H HA 0.397 4.949 4.556 -0.006 0.000 0.339 82 H C -0.813 174.621 175.328 0.175 0.000 1.131 82 H CA 0.394 56.547 56.048 0.175 0.000 1.301 82 H CB 1.065 30.906 29.762 0.131 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.763 120.905 114.554 -0.687 0.000 2.841 83 T HA 0.305 4.652 4.350 -0.005 0.000 0.285 83 T C -2.560 171.761 174.700 -0.632 0.000 0.991 83 T CA -1.323 60.507 62.100 -0.451 0.000 0.966 83 T CB 1.367 70.096 68.868 -0.232 0.000 0.962 83 T HN 0.534 nan 8.240 nan 0.000 0.438 84 P HA 0.391 nan 4.420 nan 0.000 0.270 84 P C 0.090 177.270 177.300 -0.201 0.000 1.223 84 P CA -0.429 62.516 63.100 -0.258 0.000 0.785 84 P CB 0.560 32.060 31.700 -0.334 0.000 0.923 85 A N 0.816 123.566 122.820 -0.116 0.000 2.324 85 A HA 0.083 4.400 4.320 -0.005 0.000 0.220 85 A C 0.647 178.183 177.584 -0.080 0.000 1.209 85 A CA -0.063 51.917 52.037 -0.094 0.000 0.918 85 A CB -0.462 18.503 19.000 -0.059 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.656 119.697 120.400 -0.078 0.000 2.371 86 D HA 0.021 4.658 4.640 -0.005 0.000 0.242 86 D C 0.094 176.349 176.300 -0.075 0.000 1.218 86 D CA -0.306 53.656 54.000 -0.064 0.000 0.945 86 D CB 0.676 41.444 40.800 -0.054 0.000 1.137 86 D HN 0.035 nan 8.370 nan 0.000 0.464 87 Q N -0.190 119.575 119.800 -0.057 0.000 2.123 87 Q HA -0.056 4.281 4.340 -0.005 0.000 0.199 87 Q C 1.698 177.665 176.000 -0.055 0.000 0.966 87 Q CA 1.383 57.154 55.803 -0.053 0.000 0.845 87 Q CB -0.399 28.316 28.738 -0.039 0.000 0.907 87 Q HN 0.730 nan 8.270 nan 0.000 0.439 88 T N -1.481 113.041 114.554 -0.054 0.000 3.206 88 T HA 0.367 4.713 4.350 -0.005 0.000 0.253 88 T C 0.797 175.456 174.700 -0.069 0.000 1.042 88 T CA 0.035 62.106 62.100 -0.048 0.000 0.931 88 T CB 0.029 68.878 68.868 -0.033 0.000 1.029 88 T HN 0.136 nan 8.240 nan 0.000 0.564 89 G N 1.374 110.105 108.800 -0.115 0.000 2.606 89 G HA2 0.335 4.292 3.960 -0.005 0.000 0.252 89 G HA3 0.335 4.292 3.960 -0.005 0.000 0.252 89 G C 0.594 175.375 174.900 -0.198 0.000 1.206 89 G CA -0.508 44.458 45.100 -0.223 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.094 117.938 119.070 -0.065 0.000 2.482 90 H HA 0.398 4.950 4.556 -0.006 0.000 0.286 90 H C 1.205 176.478 175.328 -0.091 0.000 1.017 90 H CA -0.048 55.954 56.048 -0.077 0.000 1.322 90 H CB -0.236 29.473 29.762 -0.089 0.000 1.426 90 H HN 1.218 nan 8.280 nan 0.000 0.546 91 G N -0.406 108.420 108.800 0.043 0.000 2.697 91 G HA2 -0.206 3.750 3.960 -0.005 0.000 0.686 91 G HA3 -0.206 3.750 3.960 -0.005 0.000 0.686 91 G C 0.735 175.675 174.900 0.068 0.000 1.179 91 G CA 0.145 45.252 45.100 0.011 0.000 0.765 91 G HN 0.507 nan 8.290 nan 0.000 0.649 92 S N 0.815 116.493 115.700 -0.036 0.000 2.426 92 S HA -0.299 4.167 4.470 -0.005 0.000 0.259 92 S C 2.592 177.195 174.600 0.005 0.000 1.096 92 S CA 4.101 62.285 58.200 -0.027 0.000 1.219 92 S CB -0.601 62.555 63.200 -0.074 0.000 1.124 92 S HN 2.663 nan 8.310 nan 0.000 0.436 93 L N -0.843 120.356 121.223 -0.041 0.000 4.914 93 L HA -0.244 4.093 4.340 -0.005 0.000 0.443 93 L C 0.717 177.616 176.870 0.047 0.000 1.095 93 L CA 2.152 56.917 54.840 -0.125 0.000 0.975 93 L CB -2.772 39.053 42.059 -0.390 0.000 1.914 93 L HN 0.352 nan 8.230 nan 0.000 0.837 94 N N 0.686 119.501 118.700 0.192 0.000 2.220 94 N HA 0.054 4.791 4.740 -0.005 0.000 0.182 94 N C 1.954 177.560 175.510 0.159 0.000 1.023 94 N CA 2.060 55.283 53.050 0.288 0.000 0.856 94 N CB -0.136 38.477 38.487 0.210 0.000 0.997 94 N HN 0.684 nan 8.380 nan 0.000 0.429 95 V N -0.386 119.588 119.914 0.100 0.000 2.427 95 V HA 0.038 4.155 4.120 -0.005 0.000 0.248 95 V C 2.355 178.489 176.094 0.067 0.000 1.051 95 V CA 1.645 64.003 62.300 0.097 0.000 1.048 95 V CB -1.165 30.708 31.823 0.082 0.000 0.666 95 V HN 0.147 nan 8.190 nan 0.000 0.456 96 A N 0.944 123.783 122.820 0.033 0.000 1.892 96 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 96 A C 2.224 179.827 177.584 0.033 0.000 1.188 96 A CA 2.461 54.505 52.037 0.012 0.000 0.631 96 A CB -0.878 18.098 19.000 -0.040 0.000 0.822 96 A HN 0.662 nan 8.150 nan 0.000 0.447 97 L N -0.225 121.039 121.223 0.069 0.000 2.012 97 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 97 L C 2.538 179.438 176.870 0.049 0.000 1.073 97 L CA 2.296 57.188 54.840 0.087 0.000 0.748 97 L CB -0.499 41.683 42.059 0.205 0.000 0.891 97 L HN 0.395 nan 8.230 nan 0.000 0.431 98 R N -0.646 119.885 120.500 0.053 0.000 2.066 98 R HA -0.123 4.214 4.340 -0.005 0.000 0.232 98 R C 2.319 178.653 176.300 0.057 0.000 1.131 98 R CA 1.586 57.707 56.100 0.034 0.000 0.955 98 R CB -0.369 29.947 30.300 0.026 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.734 121.173 120.400 0.064 0.000 2.063 99 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 99 K C 2.118 178.759 176.600 0.069 0.000 1.048 99 K CA 1.456 57.785 56.287 0.069 0.000 0.928 99 K CB 0.016 32.553 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.067 119.766 119.800 0.054 0.000 2.378 100 Q HA 0.009 4.346 4.340 -0.005 0.000 0.205 100 Q C 1.320 177.358 176.000 0.064 0.000 0.954 100 Q CA 0.612 56.445 55.803 0.050 0.000 0.901 100 Q CB 0.329 29.084 28.738 0.029 0.000 0.981 100 Q HN 0.309 nan 8.270 nan 0.000 0.483 101 L N -0.344 120.924 121.223 0.075 0.000 2.766 101 L HA 0.130 4.466 4.340 -0.005 0.000 0.242 101 L C -0.048 176.977 176.870 0.258 0.000 1.136 101 L CA -0.258 54.670 54.840 0.147 0.000 0.933 101 L CB 0.485 42.553 42.059 0.015 0.000 1.241 101 L HN 0.080 nan 8.230 nan 0.000 0.522 102 D N 1.844 122.349 120.400 0.175 0.000 2.737 102 D HA -0.217 4.419 4.640 -0.005 0.000 0.233 102 D C 0.278 176.711 176.300 0.221 0.000 1.155 102 D CA 0.631 54.748 54.000 0.195 0.000 0.667 102 D CB -0.747 40.168 40.800 0.192 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.301 121.943 120.570 0.120 0.000 2.352 103 I HA -0.038 4.128 4.170 -0.005 0.000 0.303 103 I C 1.565 177.622 176.117 -0.100 0.000 1.194 103 I CA -0.377 60.905 61.300 -0.030 0.000 1.518 103 I CB -0.719 37.234 38.000 -0.079 0.000 1.489 103 I HN 0.119 nan 8.210 nan 0.000 0.702 104 Y N 3.232 123.488 120.300 -0.075 0.000 2.523 104 Y HA 0.543 5.090 4.550 -0.006 0.000 0.279 104 Y C 0.858 176.635 175.900 -0.205 0.000 1.139 104 Y CA -0.554 57.483 58.100 -0.106 0.000 1.296 104 Y CB -0.015 38.402 38.460 -0.072 0.000 1.045 104 Y HN 0.403 nan 8.280 nan 0.000 0.538 105 A N 1.490 123.879 122.820 -0.719 0.000 2.304 105 A HA 0.455 4.772 4.320 -0.005 0.000 0.314 105 A C -1.259 176.026 177.584 -0.497 0.000 1.187 105 A CA -0.773 50.818 52.037 -0.743 0.000 0.810 105 A CB 0.286 18.290 19.000 -1.659 0.000 1.183 105 A HN 0.504 nan 8.150 nan 0.000 0.487 106 N N 1.684 120.188 118.700 -0.327 0.000 2.421 106 N HA 0.550 5.287 4.740 -0.005 0.000 0.285 106 N C -1.254 174.154 175.510 -0.169 0.000 1.027 106 N CA -0.239 52.673 53.050 -0.231 0.000 0.918 106 N CB 1.418 39.793 38.487 -0.187 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.091 121.935 119.914 -0.116 0.000 2.448 107 V HA 0.785 4.901 4.120 -0.005 0.000 0.295 107 V C -0.287 175.728 176.094 -0.133 0.000 1.025 107 V CA -0.829 61.399 62.300 -0.119 0.000 0.859 107 V CB 1.026 32.810 31.823 -0.065 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.863 128.578 122.820 -0.175 0.000 2.342 108 A HA 0.900 5.216 4.320 -0.005 0.000 0.323 108 A C -0.934 176.354 177.584 -0.494 0.000 1.125 108 A CA -0.562 51.266 52.037 -0.348 0.000 0.785 108 A CB 1.032 19.824 19.000 -0.348 0.000 1.221 108 A HN 0.808 nan 8.150 nan 0.000 0.463 109 L N 2.571 123.456 121.223 -0.562 0.000 2.295 109 L HA 0.411 4.748 4.340 -0.005 0.000 0.281 109 L C -1.393 175.186 176.870 -0.485 0.000 1.018 109 L CA -0.039 54.579 54.840 -0.371 0.000 0.841 109 L CB 0.591 42.571 42.059 -0.133 0.000 1.218 109 L HN 0.692 nan 8.230 nan 0.000 0.424 110 F N 3.171 123.146 119.950 0.041 0.000 2.329 110 F HA 0.381 4.905 4.527 -0.006 0.000 0.362 110 F C 0.434 176.265 175.800 0.051 0.000 1.113 110 F CA -0.502 57.520 58.000 0.037 0.000 1.212 110 F CB 0.712 39.725 39.000 0.021 0.000 1.509 110 F HN 0.334 nan 8.300 nan 0.000 0.546 111 K N 2.451 122.949 120.400 0.163 0.000 2.413 111 K HA 0.428 4.744 4.320 -0.005 0.000 0.257 111 K C -0.178 176.504 176.600 0.138 0.000 0.946 111 K CA -0.559 55.818 56.287 0.149 0.000 0.823 111 K CB 1.273 33.854 32.500 0.134 0.000 1.109 111 K HN 0.561 nan 8.250 nan 0.000 0.427 112 S N 3.738 119.515 115.700 0.129 0.000 2.584 112 S HA 0.283 4.750 4.470 -0.005 0.000 0.270 112 S C 0.191 174.854 174.600 0.105 0.000 1.346 112 S CA -0.620 57.642 58.200 0.104 0.000 1.018 112 S CB 0.542 63.798 63.200 0.094 0.000 0.899 112 S HN 0.494 nan 8.310 nan 0.000 0.542 113 L N 1.309 122.574 121.223 0.072 0.000 2.342 113 L HA 0.474 4.811 4.340 -0.005 0.000 0.271 113 L C 1.413 178.321 176.870 0.064 0.000 1.008 113 L CA -0.931 53.944 54.840 0.058 0.000 0.818 113 L CB 1.502 43.543 42.059 -0.031 0.000 1.296 113 L HN 0.775 nan 8.230 nan 0.000 0.427 114 K N 1.950 122.403 120.400 0.087 0.000 2.009 114 K HA -0.119 4.198 4.320 -0.005 0.000 0.210 114 K C 1.352 177.987 176.600 0.058 0.000 1.049 114 K CA 1.704 58.039 56.287 0.079 0.000 0.929 114 K CB -0.135 32.421 32.500 0.093 0.000 0.714 114 K HN 0.873 nan 8.250 nan 0.000 0.440 115 G N 0.187 109.019 108.800 0.052 0.000 3.424 115 G HA2 0.240 4.197 3.960 -0.005 0.000 0.263 115 G HA3 0.240 4.197 3.960 -0.005 0.000 0.263 115 G C -0.814 174.104 174.900 0.031 0.000 1.310 115 G CA -0.290 44.837 45.100 0.045 0.000 1.089 115 G HN 0.056 nan 8.290 nan 0.000 0.534 116 V N 0.499 120.429 119.914 0.027 0.000 2.525 116 V HA 0.263 4.380 4.120 -0.005 0.000 0.299 116 V C -0.332 175.774 176.094 0.021 0.000 1.034 116 V CA -1.501 60.809 62.300 0.016 0.000 0.863 116 V CB 1.792 33.619 31.823 0.007 0.000 0.999 116 V HN 0.505 nan 8.190 nan 0.000 0.423 117 K N 2.253 122.661 120.400 0.014 0.000 2.382 117 K HA 0.471 4.787 4.320 -0.005 0.000 0.286 117 K C 0.150 176.759 176.600 0.014 0.000 1.062 117 K CA -0.092 56.204 56.287 0.015 0.000 1.000 117 K CB 0.234 32.740 32.500 0.010 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.555 114.012 114.554 0.022 0.000 2.907 118 T HA 0.313 4.660 4.350 -0.005 0.000 0.292 118 T C 0.736 175.449 174.700 0.022 0.000 1.043 118 T CA -1.228 60.884 62.100 0.020 0.000 1.003 118 T CB 2.027 70.910 68.868 0.026 0.000 1.084 118 T HN 0.671 nan 8.240 nan 0.000 0.483 119 R N 0.470 120.979 120.500 0.015 0.000 2.096 119 R HA 0.132 4.469 4.340 -0.005 0.000 0.235 119 R C -0.054 176.263 176.300 0.028 0.000 1.127 119 R CA 1.246 57.356 56.100 0.016 0.000 0.968 119 R CB -0.336 29.968 30.300 0.006 0.000 0.861 119 R HN 0.727 nan 8.270 nan 0.000 0.440 120 I N 1.308 121.896 120.570 0.030 0.000 2.418 120 I HA 0.388 4.555 4.170 -0.005 0.000 0.287 120 I C -2.416 173.748 176.117 0.079 0.000 1.008 120 I CA -2.690 58.646 61.300 0.060 0.000 1.104 120 I CB 1.900 39.920 38.000 0.033 0.000 1.264 120 I HN -0.029 nan 8.210 nan 0.000 0.438 121 P HA 0.474 nan 4.420 nan 0.000 0.285 121 P C -1.107 176.327 177.300 0.223 0.000 1.285 121 P CA -0.469 62.709 63.100 0.129 0.000 0.854 121 P CB 0.679 32.435 31.700 0.094 0.000 1.180 122 D N -1.000 119.508 120.400 0.180 0.000 2.760 122 D HA -0.168 4.468 4.640 -0.005 0.000 0.244 122 D C -0.484 176.017 176.300 0.335 0.000 1.123 122 D CA 0.902 55.026 54.000 0.207 0.000 0.719 122 D CB -1.345 39.538 40.800 0.137 0.000 1.045 122 D HN 0.384 nan 8.370 nan 0.000 0.426 123 I N -0.323 120.369 120.570 0.204 0.000 2.433 123 I HA 0.482 4.649 4.170 -0.005 0.000 0.292 123 I C -1.100 175.095 176.117 0.130 0.000 1.001 123 I CA -0.624 60.741 61.300 0.108 0.000 1.119 123 I CB 1.822 39.791 38.000 -0.052 0.000 1.289 123 I HN -0.162 nan 8.210 nan 0.000 0.438 124 D N 8.203 128.689 120.400 0.144 0.000 2.328 124 D HA 0.403 5.040 4.640 -0.005 0.000 0.243 124 D C -1.685 174.715 176.300 0.166 0.000 1.324 124 D CA -0.223 53.870 54.000 0.155 0.000 0.966 124 D CB 0.993 41.880 40.800 0.145 0.000 1.324 124 D HN 0.516 nan 8.370 nan 0.000 0.549 125 L N 0.426 121.766 121.223 0.195 0.000 2.393 125 L HA 0.760 5.097 4.340 -0.005 0.000 0.260 125 L C -1.147 175.877 176.870 0.257 0.000 1.002 125 L CA -0.891 54.075 54.840 0.209 0.000 0.818 125 L CB 1.805 43.982 42.059 0.196 0.000 1.369 125 L HN 0.094 nan 8.230 nan 0.000 0.412 126 I N 1.761 122.450 120.570 0.200 0.000 2.509 126 I HA 0.637 4.804 4.170 -0.005 0.000 0.293 126 I C -0.982 175.205 176.117 0.117 0.000 1.020 126 I CA -1.115 60.274 61.300 0.149 0.000 1.088 126 I CB 2.321 40.380 38.000 0.098 0.000 1.267 126 I HN 0.379 nan 8.210 nan 0.000 0.430 127 V N 6.939 126.926 119.914 0.122 0.000 2.376 127 V HA 0.434 4.551 4.120 -0.005 0.000 0.287 127 V C -0.083 176.002 176.094 -0.015 0.000 1.015 127 V CA -0.383 61.967 62.300 0.082 0.000 0.834 127 V CB 1.726 33.671 31.823 0.203 0.000 1.001 127 V HN 0.460 nan 8.190 nan 0.000 0.428 128 I N 6.360 126.898 120.570 -0.053 0.000 2.321 128 I HA 0.585 4.752 4.170 -0.005 0.000 0.291 128 I C 0.290 176.381 176.117 -0.044 0.000 0.998 128 I CA -0.479 60.776 61.300 -0.075 0.000 1.227 128 I CB 1.294 39.259 38.000 -0.059 0.000 1.368 128 I HN 0.692 nan 8.210 nan 0.000 0.466 129 R N 4.935 125.384 120.500 -0.085 0.000 2.803 129 R HA 0.510 4.846 4.340 -0.005 0.000 0.276 129 R C -0.691 175.541 176.300 -0.113 0.000 0.978 129 R CA -0.820 55.222 56.100 -0.097 0.000 0.939 129 R CB 2.057 32.263 30.300 -0.157 0.000 1.179 129 R HN 0.385 nan 8.270 nan 0.000 0.472 130 E N 1.526 121.679 120.200 -0.079 0.000 2.313 130 E HA 0.078 4.424 4.350 -0.005 0.000 0.276 130 E C -0.462 176.054 176.600 -0.140 0.000 1.031 130 E CA -0.185 56.187 56.400 -0.046 0.000 0.857 130 E CB 1.135 30.858 29.700 0.039 0.000 1.040 130 E HN 0.638 nan 8.360 nan 0.000 0.408 131 N N 1.247 119.898 118.700 -0.081 0.000 2.415 131 N HA -0.067 4.669 4.740 -0.005 0.000 0.174 131 N C 1.342 176.852 175.510 0.000 0.000 1.048 131 N CA 1.096 54.092 53.050 -0.090 0.000 0.895 131 N CB 0.354 38.803 38.487 -0.063 0.000 1.036 131 N HN 0.541 nan 8.380 nan 0.000 0.449 132 T N -3.126 111.450 114.554 0.037 0.000 3.040 132 T HA 0.263 4.610 4.350 -0.005 0.000 0.250 132 T C 0.765 175.506 174.700 0.068 0.000 1.058 132 T CA 0.061 62.206 62.100 0.074 0.000 0.988 132 T CB 1.144 70.059 68.868 0.078 0.000 0.993 132 T HN 0.029 nan 8.240 nan 0.000 0.519 133 E N -0.503 119.718 120.200 0.036 0.000 2.475 133 E HA 0.538 4.885 4.350 -0.005 0.000 0.221 133 E C 0.774 177.374 176.600 -0.001 0.000 0.793 133 E CA -0.338 56.077 56.400 0.026 0.000 0.922 133 E CB 1.244 30.953 29.700 0.016 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.868 109.650 108.800 -0.031 0.000 2.550 134 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.277 134 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.277 134 G C 0.505 175.392 174.900 -0.022 0.000 1.190 134 G CA 0.579 45.626 45.100 -0.088 0.000 0.971 134 G HN 0.648 nan 8.290 nan 0.000 0.559 135 E N 0.284 120.471 120.200 -0.021 0.000 2.511 135 E HA 0.093 4.440 4.350 -0.005 0.000 0.196 135 E C 1.430 178.168 176.600 0.229 0.000 1.066 135 E CA 0.725 57.167 56.400 0.071 0.000 0.871 135 E CB 0.066 29.789 29.700 0.037 0.000 0.863 135 E HN 0.389 nan 8.360 nan 0.000 0.520 136 F N 2.132 122.029 119.950 -0.088 0.000 2.660 136 F HA 0.107 4.631 4.527 -0.005 0.000 0.302 136 F C 1.992 177.766 175.800 -0.043 0.000 1.103 136 F CA -0.359 57.603 58.000 -0.063 0.000 1.340 136 F CB 0.067 39.028 39.000 -0.064 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -1.012 114.754 115.700 0.112 0.000 2.489 137 S HA 0.123 4.590 4.470 -0.005 0.000 0.228 137 S C 1.828 176.442 174.600 0.023 0.000 0.995 137 S CA 0.488 58.723 58.200 0.059 0.000 0.934 137 S CB -0.616 62.609 63.200 0.041 0.000 0.771 137 S HN 0.479 nan 8.310 nan 0.000 0.522 138 G N 1.234 110.031 108.800 -0.005 0.000 2.338 138 G HA2 -0.231 3.725 3.960 -0.005 0.000 0.296 138 G HA3 -0.231 3.725 3.960 -0.005 0.000 0.296 138 G C -0.301 174.591 174.900 -0.012 0.000 1.040 138 G CA 0.459 45.539 45.100 -0.033 0.000 1.004 138 G HN 0.589 nan 8.290 nan 0.000 0.509 139 L N 0.511 121.734 121.223 0.001 0.000 2.298 139 L HA 0.675 5.012 4.340 -0.005 0.000 0.284 139 L C 0.335 177.212 176.870 0.013 0.000 1.013 139 L CA -0.616 54.237 54.840 0.022 0.000 0.824 139 L CB 1.234 43.316 42.059 0.038 0.000 1.221 139 L HN 0.585 nan 8.230 nan 0.000 0.418 140 E N 3.345 123.557 120.200 0.020 0.000 2.392 140 E HA 0.571 4.917 4.350 -0.005 0.000 0.279 140 E C -1.648 174.969 176.600 0.028 0.000 0.964 140 E CA -0.932 55.444 56.400 -0.041 0.000 0.777 140 E CB 2.524 32.179 29.700 -0.076 0.000 1.249 140 E HN 0.613 nan 8.360 nan 0.000 0.449 141 H N -0.161 118.901 119.070 -0.014 0.000 3.017 141 H HA 0.457 5.009 4.556 -0.006 0.000 0.346 141 H C -1.404 173.917 175.328 -0.012 0.000 1.286 141 H CA -0.931 55.109 56.048 -0.013 0.000 1.120 141 H CB 2.057 31.813 29.762 -0.010 0.000 1.860 141 H HN 0.672 nan 8.280 nan 0.000 0.542 142 E N 1.529 121.812 120.200 0.139 0.000 2.141 142 E HA 0.234 4.581 4.350 -0.005 0.000 0.259 142 E C 0.316 176.998 176.600 0.136 0.000 0.883 142 E CA -0.327 56.120 56.400 0.077 0.000 0.744 142 E CB 1.276 30.995 29.700 0.032 0.000 1.150 142 E HN 0.686 nan 8.360 nan 0.000 0.420 143 S N 2.877 118.677 115.700 0.167 0.000 2.349 143 S HA -0.102 4.365 4.470 -0.005 0.000 0.216 143 S C 1.191 175.826 174.600 0.059 0.000 1.033 143 S CA 1.098 59.376 58.200 0.131 0.000 1.021 143 S CB -0.638 62.637 63.200 0.126 0.000 0.968 143 S HN 0.387 nan 8.310 nan 0.000 0.426 144 V N -1.106 118.833 119.914 0.042 0.000 2.994 144 V HA 0.625 4.742 4.120 -0.005 0.000 0.318 144 V C -2.947 173.158 176.094 0.018 0.000 1.085 144 V CA -3.143 59.171 62.300 0.024 0.000 0.998 144 V CB 0.988 32.821 31.823 0.017 0.000 1.063 144 V HN 0.186 nan 8.190 nan 0.000 0.447 145 P HA 0.221 nan 4.420 nan 0.000 0.264 145 P C 0.860 178.161 177.300 0.002 0.000 1.193 145 P CA 1.673 64.776 63.100 0.005 0.000 0.763 145 P CB 0.728 32.430 31.700 0.003 0.000 0.810 146 G N 1.711 110.510 108.800 -0.002 0.000 2.195 146 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.246 146 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.246 146 G C -0.175 174.720 174.900 -0.008 0.000 0.984 146 G CA -0.078 45.018 45.100 -0.006 0.000 0.633 146 G HN 0.549 nan 8.290 nan 0.000 0.525 147 V N 1.152 121.063 119.914 -0.005 0.000 2.378 147 V HA 0.688 4.804 4.120 -0.005 0.000 0.288 147 V C 0.051 176.131 176.094 -0.023 0.000 1.016 147 V CA -0.793 61.502 62.300 -0.009 0.000 0.840 147 V CB 1.791 33.615 31.823 0.003 0.000 0.994 147 V HN 0.281 nan 8.190 nan 0.000 0.431 148 V N 4.531 124.415 119.914 -0.050 0.000 2.540 148 V HA 0.500 4.616 4.120 -0.005 0.000 0.302 148 V C -0.274 175.730 176.094 -0.149 0.000 1.035 148 V CA -0.634 61.609 62.300 -0.095 0.000 0.873 148 V CB 2.152 33.929 31.823 -0.078 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.995 122.014 120.200 -0.302 0.000 2.176 149 E HA 0.492 4.839 4.350 -0.005 0.000 0.267 149 E C -0.804 175.594 176.600 -0.336 0.000 0.893 149 E CA -0.295 55.907 56.400 -0.330 0.000 0.761 149 E CB 2.019 31.476 29.700 -0.405 0.000 1.133 149 E HN 0.606 nan 8.360 nan 0.000 0.409 150 S N 4.266 119.863 115.700 -0.172 0.000 2.433 150 S HA 0.401 4.868 4.470 -0.005 0.000 0.310 150 S C -0.570 173.990 174.600 -0.068 0.000 1.097 150 S CA -0.726 57.407 58.200 -0.113 0.000 1.103 150 S CB 0.188 63.342 63.200 -0.076 0.000 0.992 150 S HN 0.397 nan 8.310 nan 0.000 0.469 151 L N 5.080 126.282 121.223 -0.036 0.000 2.290 151 L HA 0.509 4.846 4.340 -0.005 0.000 0.284 151 L C 0.372 177.245 176.870 0.004 0.000 1.078 151 L CA -0.407 54.434 54.840 0.002 0.000 0.815 151 L CB 0.868 42.951 42.059 0.039 0.000 1.162 151 L HN 0.589 nan 8.230 nan 0.000 0.435 152 K N 3.745 124.148 120.400 0.004 0.000 2.334 152 K HA 0.479 4.796 4.320 -0.005 0.000 0.265 152 K C -1.183 175.420 176.600 0.007 0.000 1.039 152 K CA -0.552 55.736 56.287 0.000 0.000 0.920 152 K CB 1.335 33.827 32.500 -0.013 0.000 1.160 152 K HN 0.381 nan 8.250 nan 0.000 0.451 153 V N 5.590 125.511 119.914 0.011 0.000 2.509 153 V HA 0.394 4.511 4.120 -0.005 0.000 0.284 153 V C 0.057 176.161 176.094 0.017 0.000 1.047 153 V CA -0.430 61.881 62.300 0.018 0.000 0.952 153 V CB 1.430 33.266 31.823 0.023 0.000 0.988 153 V HN 0.809 nan 8.190 nan 0.000 0.469 154 M N 4.658 124.276 119.600 0.029 0.000 2.213 154 M HA 0.403 4.880 4.480 -0.005 0.000 0.286 154 M C -0.465 175.864 176.300 0.048 0.000 1.008 154 M CA -0.278 55.051 55.300 0.047 0.000 0.937 154 M CB 1.953 34.592 32.600 0.066 0.000 1.600 154 M HN 0.809 nan 8.290 nan 0.000 0.450 155 T N -0.914 113.668 114.554 0.045 0.000 2.876 155 T HA 0.517 4.863 4.350 -0.005 0.000 0.289 155 T C 0.824 175.538 174.700 0.024 0.000 1.014 155 T CA -0.841 61.277 62.100 0.030 0.000 0.986 155 T CB 2.629 71.507 68.868 0.017 0.000 1.021 155 T HN 0.856 nan 8.240 nan 0.000 0.458 156 R N 2.071 122.582 120.500 0.017 0.000 2.096 156 R HA -0.054 4.283 4.340 -0.005 0.000 0.240 156 R C -1.104 175.191 176.300 -0.009 0.000 1.139 156 R CA 1.854 57.958 56.100 0.007 0.000 0.952 156 R CB -1.638 28.666 30.300 0.006 0.000 0.854 156 R HN 0.498 nan 8.270 nan 0.000 0.436 157 P HA -0.150 nan 4.420 nan 0.000 0.214 157 P C 0.541 177.802 177.300 -0.064 0.000 1.163 157 P CA 1.631 64.711 63.100 -0.034 0.000 0.883 157 P CB -0.082 31.600 31.700 -0.030 0.000 0.788 158 K N -1.223 119.140 120.400 -0.061 0.000 2.209 158 K HA -0.065 4.252 4.320 -0.005 0.000 0.204 158 K C 1.870 178.429 176.600 -0.068 0.000 1.048 158 K CA 1.524 57.755 56.287 -0.094 0.000 0.940 158 K CB -0.488 31.985 32.500 -0.045 0.000 0.729 158 K HN 0.173 nan 8.250 nan 0.000 0.451 159 T N 0.426 114.967 114.554 -0.023 0.000 2.937 159 T HA -0.042 4.305 4.350 -0.005 0.000 0.260 159 T C 1.447 176.110 174.700 -0.061 0.000 1.051 159 T CA 0.756 62.844 62.100 -0.020 0.000 1.141 159 T CB 0.045 68.915 68.868 0.003 0.000 0.879 159 T HN 0.257 nan 8.240 nan 0.000 0.459 160 E N 0.958 121.134 120.200 -0.041 0.000 2.110 160 E HA -0.114 4.232 4.350 -0.005 0.000 0.193 160 E C 2.388 178.992 176.600 0.007 0.000 0.988 160 E CA 0.721 57.114 56.400 -0.012 0.000 0.804 160 E CB -0.014 29.686 29.700 0.000 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.534 121.004 120.500 -0.050 0.000 2.082 161 R HA -0.190 4.147 4.340 -0.005 0.000 0.234 161 R C 2.379 178.718 176.300 0.066 0.000 1.136 161 R CA 1.581 57.630 56.100 -0.085 0.000 0.935 161 R CB -0.336 29.728 30.300 -0.393 0.000 0.842 161 R HN 0.141 nan 8.270 nan 0.000 0.430 162 I N 0.841 121.444 120.570 0.054 0.000 2.286 162 I HA -0.160 4.007 4.170 -0.005 0.000 0.248 162 I C 2.061 178.263 176.117 0.141 0.000 1.115 162 I CA 1.567 62.980 61.300 0.188 0.000 1.392 162 I CB -0.301 37.781 38.000 0.136 0.000 1.065 162 I HN 0.321 nan 8.210 nan 0.000 0.418 163 A N 0.722 123.561 122.820 0.032 0.000 1.883 163 A HA -0.246 4.071 4.320 -0.005 0.000 0.217 163 A C 2.468 180.125 177.584 0.121 0.000 1.186 163 A CA 1.968 54.008 52.037 0.004 0.000 0.624 163 A CB -0.678 18.334 19.000 0.020 0.000 0.822 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 R N -2.052 118.558 120.500 0.183 0.000 2.075 164 R HA -0.079 4.258 4.340 -0.005 0.000 0.232 164 R C 2.082 178.475 176.300 0.155 0.000 1.126 164 R CA 1.401 57.617 56.100 0.193 0.000 0.963 164 R CB -0.632 29.822 30.300 0.257 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.960 121.971 119.950 0.101 0.000 2.091 165 F HA -0.294 4.230 4.527 -0.005 0.000 0.299 165 F C 2.343 178.160 175.800 0.029 0.000 1.103 165 F CA 1.704 59.765 58.000 0.102 0.000 1.228 165 F CB -0.287 38.808 39.000 0.158 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.115 123.008 122.820 0.121 0.000 1.877 166 A HA -0.160 4.157 4.320 -0.005 0.000 0.216 166 A C 2.060 179.486 177.584 -0.264 0.000 1.186 166 A CA 1.856 53.821 52.037 -0.120 0.000 0.620 166 A CB -1.491 17.346 19.000 -0.272 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.628 120.424 119.950 -0.256 0.000 2.113 167 F HA -0.133 4.391 4.527 -0.005 0.000 0.297 167 F C 2.192 177.799 175.800 -0.321 0.000 1.103 167 F CA 1.525 59.248 58.000 -0.462 0.000 1.248 167 F CB -0.686 37.584 39.000 -1.218 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.211 120.126 120.400 -0.105 0.000 2.133 168 D HA -0.262 4.374 4.640 -0.005 0.000 0.192 168 D C 2.131 178.395 176.300 -0.060 0.000 1.001 168 D CA 1.437 55.450 54.000 0.023 0.000 0.844 168 D CB -0.828 39.976 40.800 0.006 0.000 0.944 168 D HN 0.238 nan 8.370 nan 0.000 0.447 169 F N 1.321 121.077 119.950 -0.322 0.000 2.102 169 F HA -0.169 4.355 4.527 -0.005 0.000 0.298 169 F C 2.249 178.052 175.800 0.006 0.000 1.105 169 F CA 1.709 59.566 58.000 -0.239 0.000 1.239 169 F CB -0.233 38.500 39.000 -0.445 0.000 0.991 169 F HN -0.053 nan 8.300 nan 0.000 0.474 170 A N -0.185 122.769 122.820 0.224 0.000 1.933 170 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 170 A C 2.291 179.930 177.584 0.092 0.000 1.175 170 A CA 1.760 53.912 52.037 0.191 0.000 0.628 170 A CB -0.743 18.358 19.000 0.170 0.000 0.814 170 A HN 0.452 nan 8.150 nan 0.000 0.444 171 K N -0.193 120.249 120.400 0.069 0.000 2.025 171 K HA -0.151 4.166 4.320 -0.005 0.000 0.207 171 K C 2.207 178.758 176.600 -0.083 0.000 1.049 171 K CA 1.644 57.956 56.287 0.043 0.000 0.933 171 K CB -0.170 32.397 32.500 0.110 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.300 119.971 120.400 -0.214 0.000 2.103 172 K HA -0.169 4.148 4.320 -0.005 0.000 0.207 172 K C 0.554 176.783 176.600 -0.618 0.000 1.048 172 K CA 1.500 57.506 56.287 -0.468 0.000 0.930 172 K CB -0.004 32.079 32.500 -0.696 0.000 0.716 172 K HN 0.195 nan 8.250 nan 0.000 0.444 173 Y N 1.413 121.542 120.300 -0.285 0.000 2.756 173 Y HA 0.257 4.804 4.550 -0.006 0.000 0.300 173 Y C -0.479 175.357 175.900 -0.107 0.000 1.113 173 Y CA -0.778 57.176 58.100 -0.243 0.000 1.291 173 Y CB 0.066 38.276 38.460 -0.416 0.000 1.175 173 Y HN 0.065 nan 8.280 nan 0.000 0.534 174 N N 2.156 120.862 118.700 0.009 0.000 2.678 174 N HA -0.207 4.530 4.740 -0.005 0.000 0.268 174 N C -0.804 174.755 175.510 0.081 0.000 1.010 174 N CA 0.628 53.701 53.050 0.039 0.000 0.784 174 N CB -0.385 38.117 38.487 0.025 0.000 0.905 174 N HN 0.288 nan 8.380 nan 0.000 0.552 175 R N 1.110 121.673 120.500 0.106 0.000 2.346 175 R HA 0.212 4.549 4.340 -0.005 0.000 0.311 175 R C 1.222 177.596 176.300 0.124 0.000 0.983 175 R CA -0.645 55.533 56.100 0.130 0.000 0.880 175 R CB 1.594 31.998 30.300 0.174 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.283 120.752 120.400 0.116 0.000 2.262 176 K HA 0.182 4.499 4.320 -0.005 0.000 0.200 176 K C -0.255 176.423 176.600 0.130 0.000 1.049 176 K CA 0.845 57.198 56.287 0.111 0.000 0.979 176 K CB 0.613 33.166 32.500 0.089 0.000 0.773 176 K HN 0.422 nan 8.250 nan 0.000 0.474 177 S N -0.368 115.414 115.700 0.137 0.000 2.500 177 S HA 0.579 5.046 4.470 -0.005 0.000 0.301 177 S C -1.393 173.294 174.600 0.144 0.000 1.092 177 S CA -0.879 57.410 58.200 0.147 0.000 1.030 177 S CB 2.431 65.714 63.200 0.139 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.851 122.854 119.914 0.147 0.000 2.483 178 V HA 0.565 4.682 4.120 -0.005 0.000 0.297 178 V C -0.534 175.610 176.094 0.083 0.000 1.027 178 V CA -0.450 61.883 62.300 0.055 0.000 0.855 178 V CB 2.083 33.831 31.823 -0.126 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.023 118.619 114.554 0.069 0.000 2.824 179 T HA 0.694 5.040 4.350 -0.005 0.000 0.282 179 T C -0.061 174.695 174.700 0.094 0.000 0.993 179 T CA -0.352 61.815 62.100 0.113 0.000 0.967 179 T CB 1.727 70.693 68.868 0.164 0.000 0.960 179 T HN 0.859 nan 8.240 nan 0.000 0.441 180 A N 3.105 126.015 122.820 0.151 0.000 2.276 180 A HA 0.653 4.970 4.320 -0.005 0.000 0.300 180 A C 0.016 177.793 177.584 0.321 0.000 1.235 180 A CA -0.544 51.641 52.037 0.246 0.000 0.867 180 A CB 0.213 19.349 19.000 0.226 0.000 1.137 180 A HN 0.707 nan 8.150 nan 0.000 0.527 181 V N 4.606 124.685 119.914 0.275 0.000 2.465 181 V HA 0.567 4.684 4.120 -0.005 0.000 0.279 181 V C 0.109 176.332 176.094 0.216 0.000 1.045 181 V CA 0.045 62.424 62.300 0.132 0.000 0.938 181 V CB 0.529 32.348 31.823 -0.007 0.000 0.986 181 V HN 1.219 nan 8.190 nan 0.000 0.467 182 H N 2.746 121.799 119.070 -0.027 0.000 2.918 182 H HA 0.733 5.286 4.556 -0.006 0.000 0.303 182 H C -0.783 174.464 175.328 -0.135 0.000 1.380 182 H CA -1.154 54.909 56.048 0.025 0.000 1.134 182 H CB 1.621 31.474 29.762 0.153 0.000 1.842 182 H HN 0.261 nan 8.280 nan 0.000 0.533 183 K N -0.040 120.395 120.400 0.058 0.000 3.165 183 K HA 0.553 4.870 4.320 -0.005 0.000 0.206 183 K C 0.291 176.994 176.600 0.171 0.000 1.123 183 K CA 0.307 56.573 56.287 -0.035 0.000 0.978 183 K CB 0.169 32.638 32.500 -0.051 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.663 123.764 122.820 0.467 0.000 2.168 184 A HA -0.108 4.209 4.320 -0.005 0.000 0.215 184 A C 1.381 179.071 177.584 0.176 0.000 1.152 184 A CA 1.214 53.433 52.037 0.304 0.000 0.716 184 A CB -0.518 18.607 19.000 0.208 0.000 0.794 184 A HN 0.606 nan 8.150 nan 0.000 0.465 185 N N -0.162 118.629 118.700 0.153 0.000 2.494 185 N HA 0.011 4.748 4.740 -0.005 0.000 0.182 185 N C 1.083 176.628 175.510 0.058 0.000 1.076 185 N CA 1.081 54.185 53.050 0.089 0.000 0.908 185 N CB -0.160 38.365 38.487 0.064 0.000 0.967 185 N HN 0.557 nan 8.380 nan 0.000 0.449 186 I N -0.632 119.974 120.570 0.060 0.000 4.033 186 I HA 0.190 4.356 4.170 -0.005 0.000 0.296 186 I C 0.380 176.528 176.117 0.051 0.000 1.210 186 I CA 0.194 61.520 61.300 0.043 0.000 1.341 186 I CB 0.336 38.353 38.000 0.029 0.000 1.369 186 I HN -0.093 nan 8.210 nan 0.000 0.453 187 M N 1.762 121.403 119.600 0.069 0.000 3.028 187 M HA 0.252 4.728 4.480 -0.005 0.000 0.296 187 M C 0.603 176.950 176.300 0.079 0.000 1.314 187 M CA -0.036 55.306 55.300 0.070 0.000 1.383 187 M CB 0.464 33.113 32.600 0.080 0.000 1.128 187 M HN 0.008 nan 8.290 nan 0.000 0.544 188 K N 0.279 120.717 120.400 0.064 0.000 2.211 188 K HA -0.091 4.226 4.320 -0.005 0.000 0.203 188 K C 1.326 177.960 176.600 0.057 0.000 1.050 188 K CA 1.000 57.324 56.287 0.061 0.000 0.945 188 K CB 0.165 32.693 32.500 0.047 0.000 0.732 188 K HN 0.381 nan 8.250 nan 0.000 0.451 189 L N -0.189 121.066 121.223 0.053 0.000 2.121 189 L HA 0.074 4.411 4.340 -0.005 0.000 0.200 189 L C 2.327 179.235 176.870 0.063 0.000 1.077 189 L CA 1.703 56.574 54.840 0.050 0.000 0.766 189 L CB -1.314 40.769 42.059 0.041 0.000 0.931 189 L HN 0.194 nan 8.230 nan 0.000 0.452 190 G N -0.545 108.293 108.800 0.064 0.000 2.604 190 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.216 190 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.216 190 G C 1.147 176.110 174.900 0.105 0.000 1.265 190 G CA 0.972 46.114 45.100 0.070 0.000 0.804 190 G HN 0.332 nan 8.290 nan 0.000 0.579 191 D N 0.448 120.919 120.400 0.119 0.000 2.219 191 D HA 0.028 4.664 4.640 -0.005 0.000 0.205 191 D C 2.547 178.957 176.300 0.183 0.000 0.970 191 D CA 1.013 55.120 54.000 0.178 0.000 0.851 191 D CB -0.616 40.321 40.800 0.228 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.039 109.911 108.800 0.119 0.000 2.480 192 G HA2 -0.267 3.689 3.960 -0.005 0.000 0.216 192 G HA3 -0.267 3.689 3.960 -0.005 0.000 0.216 192 G C 1.572 176.514 174.900 0.069 0.000 1.200 192 G CA 0.843 45.983 45.100 0.067 0.000 0.782 192 G HN 0.303 nan 8.290 nan 0.000 0.554 193 L N -0.349 120.927 121.223 0.089 0.000 2.013 193 L HA -0.046 4.290 4.340 -0.005 0.000 0.212 193 L C 2.499 179.429 176.870 0.099 0.000 1.073 193 L CA 2.103 56.991 54.840 0.079 0.000 0.753 193 L CB -0.637 41.470 42.059 0.081 0.000 0.890 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 F N 0.502 120.457 119.950 0.009 0.000 2.069 194 F HA -0.275 4.249 4.527 -0.006 0.000 0.298 194 F C 2.829 178.629 175.800 0.001 0.000 1.113 194 F CA 2.278 60.287 58.000 0.016 0.000 1.214 194 F CB -0.334 38.690 39.000 0.038 0.000 0.978 194 F HN 0.122 nan 8.300 nan 0.000 0.474 195 R N 0.420 121.018 120.500 0.163 0.000 2.096 195 R HA -0.183 4.154 4.340 -0.005 0.000 0.235 195 R C 1.984 178.242 176.300 -0.069 0.000 1.127 195 R CA 1.891 57.972 56.100 -0.030 0.000 0.968 195 R CB -0.401 29.707 30.300 -0.321 0.000 0.861 195 R HN 0.322 nan 8.270 nan 0.000 0.440 196 N N 1.039 119.712 118.700 -0.045 0.000 2.047 196 N HA -0.139 4.598 4.740 -0.005 0.000 0.193 196 N C 1.995 177.484 175.510 -0.035 0.000 1.055 196 N CA 1.755 54.787 53.050 -0.031 0.000 0.847 196 N CB -0.468 38.012 38.487 -0.012 0.000 1.038 196 N HN 0.225 nan 8.380 nan 0.000 0.427 197 I N 1.733 122.274 120.570 -0.048 0.000 2.229 197 I HA -0.290 3.877 4.170 -0.005 0.000 0.250 197 I C 2.034 178.121 176.117 -0.051 0.000 1.096 197 I CA 1.036 62.304 61.300 -0.054 0.000 1.358 197 I CB -0.354 37.601 38.000 -0.074 0.000 1.047 197 I HN 0.121 nan 8.210 nan 0.000 0.422 198 I N 0.783 121.285 120.570 -0.113 0.000 2.110 198 I HA -0.237 3.930 4.170 -0.005 0.000 0.236 198 I C 2.960 179.157 176.117 0.134 0.000 1.068 198 I CA 2.341 63.630 61.300 -0.017 0.000 1.333 198 I CB -1.598 36.307 38.000 -0.157 0.000 1.054 198 I HN 0.395 nan 8.210 nan 0.000 0.402 199 T N -0.978 113.619 114.554 0.072 0.000 2.788 199 T HA -0.253 4.094 4.350 -0.005 0.000 0.268 199 T C 1.728 176.451 174.700 0.038 0.000 1.044 199 T CA 1.647 63.798 62.100 0.085 0.000 1.139 199 T CB -0.570 68.329 68.868 0.051 0.000 0.867 199 T HN 0.465 nan 8.240 nan 0.000 0.454 200 E N 1.535 121.746 120.200 0.018 0.000 2.085 200 E HA -0.158 4.189 4.350 -0.005 0.000 0.194 200 E C 2.053 178.649 176.600 -0.008 0.000 0.994 200 E CA 1.592 57.994 56.400 0.002 0.000 0.801 200 E CB -0.297 29.402 29.700 -0.000 0.000 0.743 200 E HN 0.868 nan 8.360 nan 0.000 0.453 201 I N -2.537 118.037 120.570 0.006 0.000 3.904 201 I HA 0.358 4.524 4.170 -0.005 0.000 0.333 201 I C 1.276 177.313 176.117 -0.134 0.000 1.361 201 I CA 0.398 61.697 61.300 -0.002 0.000 1.116 201 I CB 0.379 38.419 38.000 0.067 0.000 1.028 201 I HN 0.049 nan 8.210 nan 0.000 0.398 202 G N 0.432 109.077 108.800 -0.259 0.000 3.020 202 G HA2 0.124 4.081 3.960 -0.005 0.000 0.217 202 G HA3 0.124 4.081 3.960 -0.005 0.000 0.217 202 G C 1.214 175.954 174.900 -0.267 0.000 1.144 202 G CA 0.058 44.754 45.100 -0.673 0.000 0.760 202 G HN 0.464 nan 8.290 nan 0.000 0.548 203 Q N 0.071 119.795 119.800 -0.126 0.000 2.387 203 Q HA 0.092 4.429 4.340 -0.005 0.000 0.212 203 Q C 2.127 178.086 176.000 -0.067 0.000 0.925 203 Q CA 0.604 56.366 55.803 -0.069 0.000 0.901 203 Q CB 0.191 28.910 28.738 -0.032 0.000 1.020 203 Q HN 0.475 nan 8.270 nan 0.000 0.545 204 K N 0.409 120.769 120.400 -0.067 0.000 2.361 204 K HA 0.160 4.477 4.320 -0.005 0.000 0.194 204 K C 0.049 176.587 176.600 -0.103 0.000 1.032 204 K CA 0.401 56.648 56.287 -0.067 0.000 1.048 204 K CB 0.496 32.968 32.500 -0.047 0.000 0.842 204 K HN 0.087 nan 8.250 nan 0.000 0.526 205 E N 0.218 120.341 120.200 -0.129 0.000 2.392 205 E HA 0.255 4.602 4.350 -0.005 0.000 0.269 205 E C -1.093 175.362 176.600 -0.242 0.000 0.924 205 E CA -1.389 54.845 56.400 -0.278 0.000 0.784 205 E CB 0.785 30.283 29.700 -0.336 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.929 118.258 120.300 -0.189 0.000 3.037 206 Y HA -0.158 4.389 4.550 -0.005 0.000 0.204 206 Y C -2.005 173.776 175.900 -0.198 0.000 1.275 206 Y CA -0.008 57.963 58.100 -0.214 0.000 1.066 206 Y CB -1.811 36.410 38.460 -0.398 0.000 1.305 206 Y HN 0.533 nan 8.280 nan 0.000 0.499 207 P HA -0.052 nan 4.420 nan 0.000 0.229 207 P C 1.135 178.438 177.300 0.004 0.000 1.160 207 P CA 1.213 64.293 63.100 -0.034 0.000 0.777 207 P CB 0.342 32.015 31.700 -0.045 0.000 0.814 208 D N -0.649 119.764 120.400 0.022 0.000 2.312 208 D HA 0.022 4.658 4.640 -0.005 0.000 0.211 208 D C 0.893 177.236 176.300 0.072 0.000 0.964 208 D CA 0.668 54.693 54.000 0.041 0.000 0.877 208 D CB 0.071 40.895 40.800 0.039 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.184 121.813 120.570 0.099 0.000 2.437 209 I HA 0.113 4.279 4.170 -0.005 0.000 0.298 209 I C -0.047 176.156 176.117 0.144 0.000 0.984 209 I CA -0.769 60.621 61.300 0.151 0.000 1.214 209 I CB 1.409 39.563 38.000 0.258 0.000 1.365 209 I HN -0.377 nan 8.210 nan 0.000 0.469 210 D N 5.558 126.049 120.400 0.152 0.000 2.352 210 D HA 0.232 4.869 4.640 -0.005 0.000 0.245 210 D C -0.252 176.160 176.300 0.186 0.000 1.224 210 D CA 0.013 54.095 54.000 0.137 0.000 0.879 210 D CB 1.351 42.218 40.800 0.112 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.952 121.978 119.914 0.186 0.000 2.567 211 V HA 0.622 4.739 4.120 -0.005 0.000 0.289 211 V C 0.569 176.760 176.094 0.161 0.000 1.049 211 V CA -0.491 61.946 62.300 0.229 0.000 0.969 211 V CB 1.427 33.401 31.823 0.252 0.000 0.995 211 V HN 0.672 nan 8.190 nan 0.000 0.471 212 S N 2.200 117.999 115.700 0.163 0.000 2.615 212 S HA 0.760 5.226 4.470 -0.005 0.000 0.269 212 S C -0.847 173.850 174.600 0.161 0.000 1.161 212 S CA -0.886 57.401 58.200 0.145 0.000 0.817 212 S CB 1.863 65.149 63.200 0.144 0.000 1.131 212 S HN 0.649 nan 8.310 nan 0.000 0.467 213 S N 0.265 116.069 115.700 0.174 0.000 2.648 213 S HA 0.875 5.342 4.470 -0.005 0.000 0.305 213 S C -0.912 173.836 174.600 0.246 0.000 1.094 213 S CA -0.793 57.555 58.200 0.246 0.000 0.983 213 S CB 1.418 64.774 63.200 0.260 0.000 1.101 213 S HN 0.907 nan 8.310 nan 0.000 0.514 214 I N 0.945 121.660 120.570 0.242 0.000 2.787 214 I HA 0.400 4.566 4.170 -0.005 0.000 0.294 214 I C -1.740 174.243 176.117 -0.224 0.000 1.365 214 I CA -0.934 60.406 61.300 0.067 0.000 1.029 214 I CB 1.146 39.207 38.000 0.101 0.000 1.313 214 I HN 0.627 nan 8.210 nan 0.000 0.431 215 I N 7.454 127.840 120.570 -0.306 0.000 2.496 215 I HA 0.078 4.244 4.170 -0.005 0.000 0.285 215 I C 1.351 177.248 176.117 -0.366 0.000 1.080 215 I CA -0.091 60.912 61.300 -0.496 0.000 1.404 215 I CB 1.536 39.347 38.000 -0.315 0.000 1.403 215 I HN 0.541 nan 8.210 nan 0.000 0.539 216 V N 6.251 125.873 119.914 -0.487 0.000 2.324 216 V HA -0.311 3.806 4.120 -0.005 0.000 0.250 216 V C 2.134 178.040 176.094 -0.313 0.000 1.060 216 V CA 2.818 64.825 62.300 -0.488 0.000 1.042 216 V CB -0.524 30.748 31.823 -0.917 0.000 0.650 216 V HN 1.029 nan 8.190 nan 0.000 0.450 217 D N -0.586 119.659 120.400 -0.258 0.000 2.097 217 D HA -0.255 4.382 4.640 -0.005 0.000 0.197 217 D C 2.062 178.297 176.300 -0.110 0.000 0.984 217 D CA 1.955 55.859 54.000 -0.160 0.000 0.826 217 D CB -1.211 39.513 40.800 -0.126 0.000 0.973 217 D HN 0.647 nan 8.370 nan 0.000 0.460 218 N N 0.933 119.572 118.700 -0.101 0.000 2.244 218 N HA -0.124 4.613 4.740 -0.005 0.000 0.183 218 N C 1.908 177.415 175.510 -0.005 0.000 1.016 218 N CA 1.227 54.251 53.050 -0.044 0.000 0.866 218 N CB -0.015 38.451 38.487 -0.034 0.000 0.980 218 N HN 0.224 nan 8.380 nan 0.000 0.430 219 A N 0.568 123.356 122.820 -0.053 0.000 1.902 219 A HA -0.086 4.230 4.320 -0.005 0.000 0.217 219 A C 2.422 179.972 177.584 -0.057 0.000 1.181 219 A CA 1.691 53.697 52.037 -0.051 0.000 0.623 219 A CB -0.752 18.122 19.000 -0.209 0.000 0.818 219 A HN 0.387 nan 8.150 nan 0.000 0.443 220 S N -0.914 114.729 115.700 -0.094 0.000 2.400 220 S HA -0.174 4.293 4.470 -0.005 0.000 0.232 220 S C 1.995 176.580 174.600 -0.026 0.000 1.025 220 S CA 1.657 59.810 58.200 -0.078 0.000 0.993 220 S CB -0.336 62.812 63.200 -0.088 0.000 0.808 220 S HN 0.645 nan 8.310 nan 0.000 0.478 221 M N 0.659 120.256 119.600 -0.005 0.000 2.160 221 M HA -0.097 4.380 4.480 -0.005 0.000 0.264 221 M C 2.141 178.470 176.300 0.049 0.000 1.073 221 M CA 1.361 56.668 55.300 0.011 0.000 1.142 221 M CB -0.112 32.490 32.600 0.003 0.000 1.358 221 M HN 0.124 nan 8.290 nan 0.000 0.422 222 Q N 0.367 120.232 119.800 0.108 0.000 2.084 222 Q HA -0.061 4.276 4.340 -0.005 0.000 0.202 222 Q C 1.981 178.107 176.000 0.210 0.000 0.978 222 Q CA 2.279 58.173 55.803 0.151 0.000 0.844 222 Q CB -0.511 28.355 28.738 0.214 0.000 0.898 222 Q HN 0.663 nan 8.270 nan 0.000 0.426 223 A N -0.634 122.352 122.820 0.276 0.000 1.940 223 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 223 A C 2.241 179.856 177.584 0.052 0.000 1.176 223 A CA 1.725 53.874 52.037 0.188 0.000 0.631 223 A CB -0.708 18.291 19.000 -0.001 0.000 0.814 223 A HN 0.267 nan 8.150 nan 0.000 0.446 224 V N -1.223 118.704 119.914 0.021 0.000 2.649 224 V HA -0.022 4.095 4.120 -0.005 0.000 0.248 224 V C 2.757 178.850 176.094 -0.002 0.000 1.054 224 V CA 1.717 64.012 62.300 -0.009 0.000 1.073 224 V CB -0.219 31.594 31.823 -0.016 0.000 0.699 224 V HN 0.622 nan 8.190 nan 0.000 0.463 225 A N -0.915 121.912 122.820 0.012 0.000 1.973 225 A HA 0.168 4.484 4.320 -0.005 0.000 0.210 225 A C 1.279 178.868 177.584 0.008 0.000 1.200 225 A CA 0.480 52.522 52.037 0.008 0.000 0.707 225 A CB 0.211 19.215 19.000 0.008 0.000 0.862 225 A HN 0.428 nan 8.150 nan 0.000 0.461 226 K N -0.437 119.965 120.400 0.003 0.000 3.050 226 K HA 0.247 4.564 4.320 -0.005 0.000 0.185 226 K C -2.599 173.966 176.600 -0.059 0.000 1.147 226 K CA -1.186 55.093 56.287 -0.013 0.000 0.916 226 K CB 1.772 34.252 32.500 -0.034 0.000 1.119 226 K HN 0.083 nan 8.250 nan 0.000 0.605 227 P HA -0.048 nan 4.420 nan 0.000 0.229 227 P C 0.494 177.742 177.300 -0.086 0.000 1.160 227 P CA 0.838 63.920 63.100 -0.030 0.000 0.777 227 P CB 0.183 31.814 31.700 -0.115 0.000 0.814 228 H N -0.054 119.005 119.070 -0.019 0.000 2.521 228 H HA -0.082 4.471 4.556 -0.005 0.000 0.286 228 H C 2.126 177.409 175.328 -0.075 0.000 1.034 228 H CA 0.989 57.028 56.048 -0.014 0.000 1.278 228 H CB -0.308 29.447 29.762 -0.011 0.000 1.386 228 H HN 0.320 nan 8.280 nan 0.000 0.567 229 Q N 0.405 120.120 119.800 -0.142 0.000 2.436 229 Q HA -0.053 4.284 4.340 -0.005 0.000 0.209 229 Q C -0.361 175.442 176.000 -0.329 0.000 0.965 229 Q CA 0.501 56.125 55.803 -0.298 0.000 0.910 229 Q CB 0.134 28.575 28.738 -0.495 0.000 0.980 229 Q HN 0.350 nan 8.270 nan 0.000 0.491 230 F N 0.552 120.533 119.950 0.051 0.000 2.397 230 F HA 0.268 4.792 4.527 -0.005 0.000 0.331 230 F C 0.873 176.713 175.800 0.066 0.000 1.090 230 F CA -0.958 57.071 58.000 0.047 0.000 1.065 230 F CB 1.495 40.508 39.000 0.023 0.000 1.184 230 F HN -0.059 nan 8.300 nan 0.000 0.499 231 D N 0.630 121.203 120.400 0.288 0.000 3.203 231 D HA 0.155 4.792 4.640 -0.005 0.000 0.249 231 D C -0.685 175.721 176.300 0.177 0.000 1.522 231 D CA 0.800 54.919 54.000 0.199 0.000 1.248 231 D CB 0.662 41.561 40.800 0.166 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.327 122.330 119.914 0.148 0.000 2.604 232 V HA 0.450 4.567 4.120 -0.005 0.000 0.305 232 V C -0.415 175.707 176.094 0.047 0.000 1.043 232 V CA -0.711 61.644 62.300 0.093 0.000 0.888 232 V CB 2.149 34.018 31.823 0.076 0.000 0.995 232 V HN 0.171 nan 8.190 nan 0.000 0.429 233 L N 5.110 126.336 121.223 0.004 0.000 2.333 233 L HA 0.664 5.000 4.340 -0.005 0.000 0.280 233 L C -0.824 176.036 176.870 -0.016 0.000 1.004 233 L CA -0.841 53.979 54.840 -0.033 0.000 0.820 233 L CB 2.029 44.018 42.059 -0.117 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.335 121.259 119.914 0.018 0.000 2.398 234 V HA 0.698 4.815 4.120 -0.005 0.000 0.286 234 V C 0.271 176.509 176.094 0.240 0.000 1.026 234 V CA -0.417 61.932 62.300 0.081 0.000 0.868 234 V CB 1.439 33.275 31.823 0.021 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.024 117.698 114.554 0.200 0.000 2.883 235 T HA 0.699 5.045 4.350 -0.005 0.000 0.301 235 T C -3.174 171.441 174.700 -0.141 0.000 1.158 235 T CA -2.220 59.914 62.100 0.056 0.000 1.007 235 T CB 2.670 71.538 68.868 0.001 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.202 nan 4.420 nan 0.000 0.274 236 P C 1.274 178.267 177.300 -0.512 0.000 1.256 236 P CA -0.344 62.404 63.100 -0.586 0.000 0.795 236 P CB 0.418 31.597 31.700 -0.867 0.000 1.038 237 S N 0.073 115.463 115.700 -0.517 0.000 2.393 237 S HA -0.313 4.153 4.470 -0.005 0.000 0.234 237 S C 1.775 175.948 174.600 -0.712 0.000 1.064 237 S CA 1.955 59.698 58.200 -0.763 0.000 1.088 237 S CB -1.257 61.303 63.200 -1.067 0.000 0.939 237 S HN 0.342 nan 8.310 nan 0.000 0.448 238 M N 1.238 120.515 119.600 -0.539 0.000 2.073 238 M HA 0.102 4.578 4.480 -0.005 0.000 0.259 238 M C 1.814 178.032 176.300 -0.136 0.000 1.079 238 M CA 1.320 56.458 55.300 -0.271 0.000 1.131 238 M CB -1.150 31.306 32.600 -0.240 0.000 1.316 238 M HN 0.307 nan 8.290 nan 0.000 0.415 239 Y N -0.095 120.106 120.300 -0.166 0.000 2.365 239 Y HA -0.007 4.540 4.550 -0.005 0.000 0.287 239 Y C 2.402 178.214 175.900 -0.147 0.000 1.162 239 Y CA 0.936 58.945 58.100 -0.152 0.000 1.260 239 Y CB -2.158 36.195 38.460 -0.177 0.000 0.976 239 Y HN 0.388 nan 8.280 nan 0.000 0.548 240 G N -1.342 107.422 108.800 -0.061 0.000 2.430 240 G HA2 -0.148 3.808 3.960 -0.005 0.000 0.216 240 G HA3 -0.148 3.808 3.960 -0.005 0.000 0.216 240 G C 1.770 176.637 174.900 -0.055 0.000 1.146 240 G CA 1.100 46.154 45.100 -0.076 0.000 0.793 240 G HN 0.341 nan 8.290 nan 0.000 0.537 241 T N 1.266 115.780 114.554 -0.068 0.000 2.788 241 T HA -0.002 4.344 4.350 -0.005 0.000 0.268 241 T C 2.333 177.035 174.700 0.003 0.000 1.044 241 T CA 0.724 62.816 62.100 -0.014 0.000 1.139 241 T CB -0.087 68.800 68.868 0.031 0.000 0.867 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 I N 0.418 120.990 120.570 0.004 0.000 2.235 242 I HA -0.050 4.117 4.170 -0.005 0.000 0.241 242 I C 2.244 178.326 176.117 -0.058 0.000 1.085 242 I CA 1.075 62.371 61.300 -0.008 0.000 1.378 242 I CB -0.322 37.684 38.000 0.010 0.000 1.076 242 I HN 0.176 nan 8.210 nan 0.000 0.415 243 L N 0.591 121.766 121.223 -0.079 0.000 2.083 243 L HA -0.119 4.218 4.340 -0.005 0.000 0.209 243 L C 2.688 179.430 176.870 -0.214 0.000 1.083 243 L CA 1.385 56.133 54.840 -0.154 0.000 0.752 243 L CB -1.202 40.758 42.059 -0.166 0.000 0.899 243 L HN 0.333 nan 8.230 nan 0.000 0.433 244 G N 0.398 109.133 108.800 -0.108 0.000 2.514 244 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.217 244 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.217 244 G C 1.376 176.184 174.900 -0.153 0.000 1.198 244 G CA 0.948 46.024 45.100 -0.041 0.000 0.780 244 G HN 0.328 nan 8.290 nan 0.000 0.565 245 N N 0.587 119.259 118.700 -0.047 0.000 2.223 245 N HA -0.029 4.707 4.740 -0.005 0.000 0.185 245 N C 2.277 177.724 175.510 -0.104 0.000 1.016 245 N CA 0.696 53.743 53.050 -0.005 0.000 0.863 245 N CB -0.188 38.343 38.487 0.073 0.000 0.983 245 N HN 0.380 nan 8.380 nan 0.000 0.429 246 I N 0.659 121.131 120.570 -0.164 0.000 2.163 246 I HA -0.210 3.957 4.170 -0.005 0.000 0.243 246 I C 2.430 178.372 176.117 -0.292 0.000 1.085 246 I CA 1.443 62.633 61.300 -0.183 0.000 1.347 246 I CB -0.669 37.229 38.000 -0.170 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.268 108.716 108.800 -0.587 0.000 2.422 247 G HA2 -0.201 3.755 3.960 -0.005 0.000 0.218 247 G HA3 -0.201 3.755 3.960 -0.005 0.000 0.218 247 G C 1.865 176.410 174.900 -0.592 0.000 1.146 247 G CA 0.795 45.330 45.100 -0.941 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.359 123.959 122.820 -0.366 0.000 1.883 248 A HA 0.186 4.502 4.320 -0.005 0.000 0.217 248 A C 2.848 180.460 177.584 0.047 0.000 1.186 248 A CA 2.502 54.620 52.037 0.133 0.000 0.624 248 A CB -0.949 18.178 19.000 0.212 0.000 0.822 248 A HN 0.814 nan 8.150 nan 0.000 0.444 249 A N -0.348 122.455 122.820 -0.028 0.000 1.877 249 A HA -0.067 4.250 4.320 -0.005 0.000 0.216 249 A C 2.148 179.717 177.584 -0.024 0.000 1.186 249 A CA 1.508 53.529 52.037 -0.026 0.000 0.620 249 A CB -0.716 18.259 19.000 -0.041 0.000 0.822 249 A HN 0.484 nan 8.150 nan 0.000 0.443 250 L N -0.467 120.724 121.223 -0.053 0.000 2.189 250 L HA -0.208 4.129 4.340 -0.005 0.000 0.214 250 L C 2.298 179.168 176.870 0.000 0.000 1.097 250 L CA 1.777 56.592 54.840 -0.042 0.000 0.764 250 L CB -0.469 41.542 42.059 -0.080 0.000 0.900 250 L HN 0.748 nan 8.230 nan 0.000 0.436 251 I N -5.614 114.978 120.570 0.037 0.000 4.057 251 I HA 0.410 4.577 4.170 -0.005 0.000 0.334 251 I C 1.336 177.482 176.117 0.048 0.000 1.308 251 I CA 0.633 61.973 61.300 0.066 0.000 1.125 251 I CB 0.682 38.760 38.000 0.130 0.000 1.034 251 I HN 0.097 nan 8.210 nan 0.000 0.401 252 G N 0.631 109.449 108.800 0.031 0.000 3.514 252 G HA2 0.267 4.224 3.960 -0.005 0.000 0.197 252 G HA3 0.267 4.224 3.960 -0.005 0.000 0.197 252 G C 0.403 175.304 174.900 0.001 0.000 1.098 252 G CA -0.114 44.993 45.100 0.011 0.000 0.884 252 G HN 1.135 nan 8.290 nan 0.000 0.433 253 G N -0.727 108.086 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.457 3.960 -0.005 0.000 0.300 253 G HA3 0.500 4.457 3.960 -0.005 0.000 0.300 253 G C -2.560 172.366 174.900 0.044 0.000 1.331 253 G CA 0.363 45.469 45.100 0.010 0.000 0.905 253 G HN 0.200 nan 8.290 nan 0.000 0.587 254 P HA 0.099 nan 4.420 nan 0.000 0.230 254 P C 1.617 178.948 177.300 0.052 0.000 1.158 254 P CA 1.514 64.672 63.100 0.097 0.000 0.769 254 P CB 0.165 31.930 31.700 0.108 0.000 0.807 255 G N -1.062 107.741 108.800 0.004 0.000 2.985 255 G HA2 0.025 3.982 3.960 -0.005 0.000 0.209 255 G HA3 0.025 3.982 3.960 -0.005 0.000 0.209 255 G C 0.914 175.795 174.900 -0.031 0.000 1.165 255 G CA 0.052 45.136 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.469 121.687 121.223 -0.008 0.000 2.766 256 L HA 0.304 4.641 4.340 -0.005 0.000 0.242 256 L C -0.258 176.609 176.870 -0.004 0.000 1.136 256 L CA -0.093 54.739 54.840 -0.012 0.000 0.933 256 L CB 1.036 43.092 42.059 -0.005 0.000 1.241 256 L HN -0.140 nan 8.230 nan 0.000 0.522 257 V N 1.159 121.068 119.914 -0.008 0.000 2.347 257 V HA 0.557 4.674 4.120 -0.005 0.000 0.280 257 V C 0.590 176.627 176.094 -0.096 0.000 1.021 257 V CA -0.674 61.580 62.300 -0.078 0.000 0.847 257 V CB 1.250 33.026 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.025 126.784 122.820 -0.103 0.000 2.340 258 A HA 0.859 5.176 4.320 -0.005 0.000 0.268 258 A C 0.522 178.047 177.584 -0.100 0.000 1.100 258 A CA 0.294 52.296 52.037 -0.057 0.000 0.803 258 A CB 0.805 19.804 19.000 -0.002 0.000 1.043 258 A HN 1.132 nan 8.150 nan 0.000 0.488 259 G N -1.018 107.755 108.800 -0.045 0.000 2.690 259 G HA2 0.811 4.767 3.960 -0.005 0.000 0.293 259 G HA3 0.811 4.767 3.960 -0.005 0.000 0.293 259 G C -0.953 173.931 174.900 -0.026 0.000 1.399 259 G CA 0.069 45.126 45.100 -0.071 0.000 0.890 259 G HN 1.807 nan 8.290 nan 0.000 0.485 260 A N 0.712 123.456 122.820 -0.126 0.000 2.574 260 A HA 0.796 5.112 4.320 -0.005 0.000 0.297 260 A C -1.486 175.744 177.584 -0.590 0.000 1.062 260 A CA -0.847 50.939 52.037 -0.420 0.000 0.686 260 A CB 1.881 20.660 19.000 -0.368 0.000 1.285 260 A HN 0.524 nan 8.150 nan 0.000 0.403 261 N N 0.262 118.413 118.700 -0.914 0.000 2.342 261 N HA 0.749 5.485 4.740 -0.005 0.000 0.293 261 N C -1.700 173.196 175.510 -1.023 0.000 1.026 261 N CA -0.044 52.568 53.050 -0.730 0.000 0.857 261 N CB 1.102 39.318 38.487 -0.453 0.000 1.256 261 N HN 0.461 nan 8.380 nan 0.000 0.484 262 F N 0.006 119.670 119.950 -0.477 0.000 2.507 262 F HA 0.687 5.211 4.527 -0.005 0.000 0.325 262 F C 1.113 176.574 175.800 -0.564 0.000 1.116 262 F CA -0.687 57.054 58.000 -0.432 0.000 0.930 262 F CB 2.046 40.884 39.000 -0.269 0.000 1.146 262 F HN 0.408 nan 8.300 nan 0.000 0.447 263 G N 1.547 110.270 108.800 -0.129 0.000 2.932 263 G HA2 0.377 4.334 3.960 -0.005 0.000 0.283 263 G HA3 0.377 4.334 3.960 -0.005 0.000 0.283 263 G C 0.347 175.289 174.900 0.069 0.000 1.336 263 G CA -0.793 44.261 45.100 -0.076 0.000 1.056 263 G HN 0.665 nan 8.290 nan 0.000 0.522 264 R N -1.103 119.488 120.500 0.151 0.000 2.075 264 R HA -0.023 4.314 4.340 -0.005 0.000 0.232 264 R C 1.154 177.449 176.300 -0.007 0.000 1.126 264 R CA 2.147 58.320 56.100 0.122 0.000 0.963 264 R CB -0.060 30.313 30.300 0.121 0.000 0.858 264 R HN 0.465 nan 8.270 nan 0.000 0.435 265 D N -1.287 118.978 120.400 -0.226 0.000 2.324 265 D HA 0.031 4.667 4.640 -0.005 0.000 0.212 265 D C -0.027 176.050 176.300 -0.372 0.000 0.984 265 D CA 0.702 54.445 54.000 -0.430 0.000 0.885 265 D CB 0.234 40.523 40.800 -0.853 0.000 0.996 265 D HN 0.198 nan 8.370 nan 0.000 0.505 266 Y N 0.156 120.507 120.300 0.085 0.000 2.602 266 Y HA 0.655 5.202 4.550 -0.005 0.000 0.330 266 Y C 0.030 175.923 175.900 -0.013 0.000 1.114 266 Y CA -1.501 56.627 58.100 0.046 0.000 1.182 266 Y CB 1.655 40.119 38.460 0.007 0.000 1.305 266 Y HN -0.233 nan 8.280 nan 0.000 0.502 267 A N 0.759 123.622 122.820 0.072 0.000 2.437 267 A HA 0.690 5.007 4.320 -0.005 0.000 0.293 267 A C -1.973 175.373 177.584 -0.395 0.000 1.038 267 A CA -0.572 51.263 52.037 -0.336 0.000 0.708 267 A CB 0.949 19.678 19.000 -0.453 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.610 122.162 119.914 -0.604 0.000 2.487 268 V HA 0.541 4.658 4.120 -0.005 0.000 0.298 268 V C -1.074 174.637 176.094 -0.637 0.000 1.028 268 V CA -0.323 61.730 62.300 -0.413 0.000 0.860 268 V CB 1.252 32.928 31.823 -0.245 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.940 123.748 119.950 -0.236 0.000 2.415 269 F HA 0.646 5.170 4.527 -0.006 0.000 0.348 269 F C 0.550 176.239 175.800 -0.185 0.000 1.119 269 F CA -0.305 57.563 58.000 -0.219 0.000 1.069 269 F CB 1.395 40.302 39.000 -0.156 0.000 1.124 269 F HN 0.656 nan 8.300 nan 0.000 0.472 270 E N 3.357 123.531 120.200 -0.044 0.000 2.456 270 E HA 0.584 4.931 4.350 -0.005 0.000 0.276 270 E C -3.199 173.361 176.600 -0.067 0.000 0.981 270 E CA -2.869 53.480 56.400 -0.086 0.000 0.814 270 E CB 2.058 31.675 29.700 -0.139 0.000 1.382 270 E HN 0.102 nan 8.360 nan 0.000 0.459 271 P HA 0.078 nan 4.420 nan 0.000 0.268 271 P C 0.515 177.774 177.300 -0.068 0.000 1.205 271 P CA 0.293 63.358 63.100 -0.058 0.000 0.771 271 P CB 0.724 32.397 31.700 -0.045 0.000 0.858 272 G N 1.045 109.794 108.800 -0.086 0.000 2.744 272 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.211 272 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.211 272 G C 1.427 176.301 174.900 -0.043 0.000 1.143 272 G CA 0.468 45.490 45.100 -0.130 0.000 0.788 272 G HN 0.515 nan 8.290 nan 0.000 0.534 273 S N -0.515 115.198 115.700 0.023 0.000 2.499 273 S HA 0.171 4.638 4.470 -0.005 0.000 0.225 273 S C 1.185 175.789 174.600 0.007 0.000 1.050 273 S CA -0.014 58.261 58.200 0.124 0.000 0.928 273 S CB 0.019 63.354 63.200 0.225 0.000 0.803 273 S HN 0.258 nan 8.310 nan 0.000 0.506 274 R N 1.598 122.071 120.500 -0.045 0.000 3.157 274 R HA -0.082 4.255 4.340 -0.005 0.000 0.259 274 R C -1.407 174.688 176.300 -0.342 0.000 1.018 274 R CA 0.468 56.479 56.100 -0.149 0.000 0.678 274 R CB -2.258 27.954 30.300 -0.148 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.208 117.871 119.070 0.016 0.000 2.717 275 H HA 0.293 4.846 4.556 -0.006 0.000 0.366 275 H C 0.939 176.277 175.328 0.016 0.000 1.132 275 H CA -0.346 55.715 56.048 0.022 0.000 1.180 275 H CB 1.840 31.613 29.762 0.019 0.000 1.678 275 H HN -0.026 nan 8.280 nan 0.000 0.537 276 V N 1.034 121.042 119.914 0.157 0.000 2.788 276 V HA 0.037 4.154 4.120 -0.005 0.000 0.251 276 V C 1.650 177.788 176.094 0.074 0.000 1.068 276 V CA 1.064 63.427 62.300 0.106 0.000 1.090 276 V CB -0.485 31.432 31.823 0.157 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.587 109.435 108.800 0.080 0.000 2.249 277 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.273 277 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.273 277 G C 0.732 175.642 174.900 0.017 0.000 1.036 277 G CA 0.724 45.844 45.100 0.033 0.000 0.824 277 G HN 0.408 nan 8.290 nan 0.000 0.504 278 L N 0.281 121.519 121.223 0.026 0.000 2.051 278 L HA -0.216 4.121 4.340 -0.005 0.000 0.214 278 L C 3.022 179.879 176.870 -0.021 0.000 1.076 278 L CA 2.559 57.392 54.840 -0.011 0.000 0.758 278 L CB -0.412 41.620 42.059 -0.046 0.000 0.890 278 L HN 0.687 nan 8.230 nan 0.000 0.433 279 D N 0.836 121.228 120.400 -0.013 0.000 2.182 279 D HA -0.227 4.410 4.640 -0.005 0.000 0.201 279 D C 1.483 177.772 176.300 -0.018 0.000 0.986 279 D CA 1.522 55.512 54.000 -0.017 0.000 0.847 279 D CB -0.385 40.407 40.800 -0.014 0.000 0.942 279 D HN 0.635 nan 8.370 nan 0.000 0.467 280 I N -2.500 118.059 120.570 -0.017 0.000 3.805 280 I HA 0.283 4.450 4.170 -0.005 0.000 0.337 280 I C 0.277 176.383 176.117 -0.018 0.000 1.539 280 I CA -0.945 60.344 61.300 -0.019 0.000 1.176 280 I CB -0.141 37.846 38.000 -0.022 0.000 1.248 280 I HN -0.277 nan 8.210 nan 0.000 0.437 281 K N 2.183 122.572 120.400 -0.019 0.000 2.379 281 K HA 0.322 4.639 4.320 -0.005 0.000 0.284 281 K C 1.195 177.784 176.600 -0.017 0.000 1.044 281 K CA 1.015 57.291 56.287 -0.019 0.000 0.974 281 K CB 0.441 32.928 32.500 -0.020 0.000 0.962 281 K HN 0.592 nan 8.250 nan 0.000 0.474 282 G N 3.276 112.066 108.800 -0.017 0.000 2.179 282 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.260 282 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.260 282 G C 0.576 175.469 174.900 -0.011 0.000 0.977 282 G CA 0.487 45.578 45.100 -0.014 0.000 0.641 282 G HN 0.741 nan 8.290 nan 0.000 0.533 283 Q N -0.467 119.326 119.800 -0.012 0.000 2.392 283 Q HA 0.144 4.481 4.340 -0.005 0.000 0.203 283 Q C 1.488 177.484 176.000 -0.007 0.000 0.917 283 Q CA 0.302 56.099 55.803 -0.010 0.000 0.939 283 Q CB 0.179 28.910 28.738 -0.013 0.000 1.063 283 Q HN 0.465 nan 8.270 nan 0.000 0.516 284 N N 0.286 118.981 118.700 -0.008 0.000 2.714 284 N HA -0.168 4.569 4.740 -0.005 0.000 0.250 284 N C 0.384 175.893 175.510 -0.002 0.000 1.117 284 N CA 0.906 53.955 53.050 -0.002 0.000 0.719 284 N CB -1.174 37.316 38.487 0.005 0.000 1.081 284 N HN 0.328 nan 8.380 nan 0.000 0.557 285 V N -3.067 116.840 119.914 -0.012 0.000 3.471 285 V HA 0.593 4.710 4.120 -0.005 0.000 0.258 285 V C 1.235 177.308 176.094 -0.035 0.000 1.192 285 V CA 0.770 63.059 62.300 -0.019 0.000 1.116 285 V CB 0.020 31.830 31.823 -0.022 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.185 124.984 122.820 -0.034 0.000 2.448 286 A HA 0.350 4.667 4.320 -0.005 0.000 0.239 286 A C 0.289 177.830 177.584 -0.071 0.000 1.080 286 A CA 0.437 52.445 52.037 -0.048 0.000 0.779 286 A CB -0.184 18.793 19.000 -0.037 0.000 1.026 286 A HN 0.635 nan 8.150 nan 0.000 0.499 287 N N 0.477 119.119 118.700 -0.097 0.000 2.424 287 N HA 0.464 5.201 4.740 -0.005 0.000 0.271 287 N C -2.460 172.995 175.510 -0.092 0.000 0.985 287 N CA -2.284 50.670 53.050 -0.160 0.000 0.921 287 N CB 1.721 40.082 38.487 -0.210 0.000 1.149 287 N HN 0.176 nan 8.380 nan 0.000 0.492 288 P HA 0.183 nan 4.420 nan 0.000 0.261 288 P C 0.744 178.084 177.300 0.067 0.000 1.268 288 P CA 0.136 63.256 63.100 0.033 0.000 0.833 288 P CB 0.396 32.155 31.700 0.099 0.000 1.231 289 T N 0.276 114.865 114.554 0.057 0.000 2.653 289 T HA -0.239 4.107 4.350 -0.005 0.000 0.268 289 T C 1.899 176.618 174.700 0.033 0.000 1.035 289 T CA 2.110 64.262 62.100 0.085 0.000 1.154 289 T CB -0.880 67.990 68.868 0.004 0.000 0.862 289 T HN 0.113 nan 8.240 nan 0.000 0.441 290 A N 1.622 124.440 122.820 -0.003 0.000 1.859 290 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 290 A C 2.296 179.871 177.584 -0.013 0.000 1.209 290 A CA 2.446 54.476 52.037 -0.012 0.000 0.639 290 A CB -0.940 18.049 19.000 -0.018 0.000 0.835 290 A HN 0.408 nan 8.150 nan 0.000 0.450 291 M N 0.061 119.644 119.600 -0.028 0.000 2.082 291 M HA -0.128 4.349 4.480 -0.005 0.000 0.258 291 M C 1.901 178.172 176.300 -0.048 0.000 1.069 291 M CA 1.753 57.019 55.300 -0.057 0.000 1.102 291 M CB -0.774 31.772 32.600 -0.090 0.000 1.336 291 M HN 0.452 nan 8.290 nan 0.000 0.404 292 I N -0.991 119.571 120.570 -0.013 0.000 2.179 292 I HA -0.334 3.833 4.170 -0.005 0.000 0.242 292 I C 2.259 178.403 176.117 0.044 0.000 1.088 292 I CA 1.163 62.471 61.300 0.013 0.000 1.357 292 I CB -0.657 37.381 38.000 0.062 0.000 1.051 292 I HN 0.294 nan 8.210 nan 0.000 0.409 293 L N 0.519 121.775 121.223 0.054 0.000 2.083 293 L HA -0.181 4.156 4.340 -0.005 0.000 0.209 293 L C 2.763 179.666 176.870 0.054 0.000 1.083 293 L CA 1.878 56.762 54.840 0.074 0.000 0.752 293 L CB -0.601 41.504 42.059 0.076 0.000 0.899 293 L HN 0.400 nan 8.230 nan 0.000 0.433 294 S N -1.538 114.181 115.700 0.031 0.000 2.453 294 S HA -0.141 4.326 4.470 -0.005 0.000 0.231 294 S C 2.098 176.688 174.600 -0.017 0.000 1.005 294 S CA 0.927 59.155 58.200 0.046 0.000 0.949 294 S CB -0.209 63.024 63.200 0.055 0.000 0.774 294 S HN 0.463 nan 8.310 nan 0.000 0.510 295 S N 2.656 118.337 115.700 -0.032 0.000 2.382 295 S HA -0.185 4.282 4.470 -0.005 0.000 0.228 295 S C 2.178 176.783 174.600 0.009 0.000 1.027 295 S CA 2.011 60.180 58.200 -0.053 0.000 0.991 295 S CB -1.352 61.794 63.200 -0.090 0.000 0.823 295 S HN 0.797 nan 8.310 nan 0.000 0.469 296 T N 0.547 115.134 114.554 0.054 0.000 2.821 296 T HA 0.052 4.399 4.350 -0.005 0.000 0.267 296 T C 1.929 176.624 174.700 -0.008 0.000 1.046 296 T CA 1.187 63.329 62.100 0.070 0.000 1.139 296 T CB -0.782 68.145 68.868 0.097 0.000 0.871 296 T HN 0.413 nan 8.240 nan 0.000 0.454 297 L N 0.085 121.285 121.223 -0.038 0.000 2.079 297 L HA -0.062 4.275 4.340 -0.005 0.000 0.210 297 L C 2.949 179.631 176.870 -0.313 0.000 1.081 297 L CA 2.143 56.968 54.840 -0.024 0.000 0.752 297 L CB -0.531 41.611 42.059 0.138 0.000 0.896 297 L HN 0.427 nan 8.230 nan 0.000 0.433 298 M N -0.402 118.695 119.600 -0.839 0.000 2.132 298 M HA -0.201 4.275 4.480 -0.005 0.000 0.263 298 M C 2.207 178.283 176.300 -0.373 0.000 1.065 298 M CA 1.651 56.207 55.300 -1.239 0.000 1.122 298 M CB 0.034 31.978 32.600 -1.094 0.000 1.365 298 M HN 0.160 nan 8.290 nan 0.000 0.411 299 L N 0.618 121.733 121.223 -0.179 0.000 1.970 299 L HA -0.278 4.058 4.340 -0.005 0.000 0.212 299 L C 2.317 179.164 176.870 -0.039 0.000 1.071 299 L CA 1.437 56.221 54.840 -0.093 0.000 0.751 299 L CB -1.404 40.639 42.059 -0.026 0.000 0.889 299 L HN 0.381 nan 8.230 nan 0.000 0.432 300 N N -0.742 117.969 118.700 0.018 0.000 2.132 300 N HA -0.278 4.459 4.740 -0.005 0.000 0.191 300 N C 1.808 177.381 175.510 0.105 0.000 1.015 300 N CA 1.875 54.969 53.050 0.074 0.000 0.864 300 N CB -0.437 38.125 38.487 0.124 0.000 1.006 300 N HN 0.457 nan 8.380 nan 0.000 0.430 301 H N 1.221 120.315 119.070 0.039 0.000 2.253 301 H HA -0.045 4.508 4.556 -0.005 0.000 0.299 301 H C 1.203 176.551 175.328 0.033 0.000 1.064 301 H CA 1.499 57.627 56.048 0.132 0.000 1.264 301 H CB -0.340 29.611 29.762 0.316 0.000 1.371 301 H HN 0.073 nan 8.280 nan 0.000 0.493 302 L N -0.661 120.522 121.223 -0.066 0.000 2.798 302 L HA 0.332 4.669 4.340 -0.005 0.000 0.254 302 L C 1.698 178.446 176.870 -0.204 0.000 1.176 302 L CA 0.781 55.446 54.840 -0.292 0.000 0.991 302 L CB -1.021 40.585 42.059 -0.754 0.000 1.225 302 L HN 0.576 nan 8.230 nan 0.000 0.420 303 G N -1.298 107.458 108.800 -0.074 0.000 2.234 303 G HA2 -0.332 3.624 3.960 -0.005 0.000 0.260 303 G HA3 -0.332 3.624 3.960 -0.005 0.000 0.260 303 G C 0.833 175.760 174.900 0.045 0.000 0.987 303 G CA 0.603 45.707 45.100 0.007 0.000 0.625 303 G HN 0.420 nan 8.290 nan 0.000 0.532 304 L N 0.421 121.665 121.223 0.036 0.000 1.886 304 L HA -0.100 4.236 4.340 -0.005 0.000 0.226 304 L C 2.352 179.283 176.870 0.102 0.000 1.091 304 L CA 2.883 57.792 54.840 0.116 0.000 0.799 304 L CB -0.729 41.384 42.059 0.090 0.000 0.889 304 L HN 0.903 nan 8.230 nan 0.000 0.429 305 N N -1.571 117.187 118.700 0.097 0.000 2.946 305 N HA -0.301 4.435 4.740 -0.005 0.000 0.223 305 N C 0.696 176.227 175.510 0.035 0.000 0.850 305 N CA 1.820 54.908 53.050 0.064 0.000 1.057 305 N CB -1.409 37.106 38.487 0.046 0.000 1.020 305 N HN 0.589 nan 8.380 nan 0.000 0.616 306 E N -0.487 119.715 120.200 0.003 0.000 2.047 306 E HA -0.018 4.329 4.350 -0.005 0.000 0.191 306 E C 1.514 178.051 176.600 -0.104 0.000 0.987 306 E CA 1.885 58.229 56.400 -0.094 0.000 0.799 306 E CB -0.527 29.052 29.700 -0.202 0.000 0.752 306 E HN 0.640 nan 8.360 nan 0.000 0.449 307 Y N 1.007 121.274 120.300 -0.056 0.000 2.128 307 Y HA -0.242 4.304 4.550 -0.005 0.000 0.284 307 Y C 2.469 178.342 175.900 -0.045 0.000 1.154 307 Y CA 1.080 59.135 58.100 -0.076 0.000 1.149 307 Y CB -0.545 37.825 38.460 -0.150 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 A N -0.319 122.584 122.820 0.138 0.000 1.845 308 A HA -0.223 4.094 4.320 -0.005 0.000 0.215 308 A C 2.284 179.908 177.584 0.067 0.000 1.195 308 A CA 2.381 54.474 52.037 0.094 0.000 0.616 308 A CB -1.407 17.637 19.000 0.072 0.000 0.832 308 A HN 0.405 nan 8.150 nan 0.000 0.443 309 T N -0.730 113.847 114.554 0.039 0.000 2.685 309 T HA -0.222 4.124 4.350 -0.005 0.000 0.268 309 T C 2.014 176.722 174.700 0.012 0.000 1.034 309 T CA 1.862 63.971 62.100 0.013 0.000 1.149 309 T CB -0.265 68.600 68.868 -0.005 0.000 0.860 309 T HN 0.509 nan 8.240 nan 0.000 0.449 310 R N 0.540 121.049 120.500 0.014 0.000 2.107 310 R HA -0.011 4.326 4.340 -0.005 0.000 0.223 310 R C 2.574 178.901 176.300 0.045 0.000 1.138 310 R CA 1.841 57.950 56.100 0.014 0.000 0.900 310 R CB -0.551 29.748 30.300 -0.001 0.000 0.814 310 R HN 0.543 nan 8.270 nan 0.000 0.437 311 I N 0.335 120.952 120.570 0.079 0.000 3.010 311 I HA -0.146 4.021 4.170 -0.005 0.000 0.271 311 I C 1.842 178.022 176.117 0.105 0.000 1.293 311 I CA 1.762 63.118 61.300 0.094 0.000 1.452 311 I CB -0.170 37.912 38.000 0.137 0.000 1.082 311 I HN 0.268 nan 8.210 nan 0.000 0.484 312 S N 1.403 117.167 115.700 0.106 0.000 2.371 312 S HA -0.086 4.380 4.470 -0.005 0.000 0.221 312 S C 1.985 176.688 174.600 0.172 0.000 1.036 312 S CA 0.519 58.812 58.200 0.155 0.000 0.965 312 S CB -0.371 62.893 63.200 0.106 0.000 0.845 312 S HN 0.520 nan 8.310 nan 0.000 0.475 313 K N 1.525 121.967 120.400 0.070 0.000 2.113 313 K HA -0.047 4.270 4.320 -0.005 0.000 0.208 313 K C 2.488 179.141 176.600 0.089 0.000 1.047 313 K CA 1.246 57.569 56.287 0.059 0.000 0.928 313 K CB -0.630 31.880 32.500 0.017 0.000 0.716 313 K HN 0.533 nan 8.250 nan 0.000 0.446 314 A N 1.121 123.979 122.820 0.063 0.000 1.841 314 A HA -0.180 4.136 4.320 -0.005 0.000 0.216 314 A C 2.332 179.925 177.584 0.015 0.000 1.199 314 A CA 2.077 54.129 52.037 0.024 0.000 0.621 314 A CB -1.057 17.945 19.000 0.003 0.000 0.835 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 V N -0.708 119.229 119.914 0.038 0.000 2.407 315 V HA -0.265 3.852 4.120 -0.005 0.000 0.248 315 V C 2.191 178.336 176.094 0.086 0.000 1.055 315 V CA 2.960 65.274 62.300 0.023 0.000 1.049 315 V CB -1.085 30.779 31.823 0.069 0.000 0.662 315 V HN 0.699 nan 8.190 nan 0.000 0.455 316 H N 0.435 119.542 119.070 0.062 0.000 2.319 316 H HA -0.143 4.410 4.556 -0.006 0.000 0.299 316 H C 2.354 177.720 175.328 0.063 0.000 1.092 316 H CA 2.537 58.627 56.048 0.069 0.000 1.302 316 H CB -0.083 29.712 29.762 0.055 0.000 1.373 316 H HN 0.662 nan 8.280 nan 0.000 0.497 317 E N -0.401 119.896 120.200 0.161 0.000 2.047 317 E HA -0.172 4.175 4.350 -0.005 0.000 0.191 317 E C 1.911 178.554 176.600 0.072 0.000 0.987 317 E CA 1.546 58.004 56.400 0.096 0.000 0.799 317 E CB 0.052 29.791 29.700 0.064 0.000 0.752 317 E HN 0.381 nan 8.360 nan 0.000 0.449 318 T N 2.008 116.587 114.554 0.042 0.000 2.624 318 T HA -0.228 4.119 4.350 -0.005 0.000 0.268 318 T C 1.959 176.739 174.700 0.135 0.000 1.041 318 T CA 1.887 64.003 62.100 0.026 0.000 1.159 318 T CB -0.411 68.376 68.868 -0.135 0.000 0.863 318 T HN 0.482 nan 8.240 nan 0.000 0.434 319 I N -0.009 120.670 120.570 0.182 0.000 2.500 319 I HA 0.108 4.275 4.170 -0.005 0.000 0.252 319 I C 2.588 178.769 176.117 0.107 0.000 1.142 319 I CA 1.188 62.602 61.300 0.190 0.000 1.451 319 I CB -0.465 37.630 38.000 0.158 0.000 1.093 319 I HN 0.156 nan 8.210 nan 0.000 0.430 320 A N 0.966 123.840 122.820 0.090 0.000 1.940 320 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 320 A C 1.627 179.255 177.584 0.073 0.000 1.176 320 A CA 1.196 53.279 52.037 0.077 0.000 0.631 320 A CB -0.767 18.283 19.000 0.083 0.000 0.814 320 A HN 0.642 nan 8.150 nan 0.000 0.446 321 E N 0.655 120.903 120.200 0.080 0.000 1.842 321 E HA 0.330 4.676 4.350 -0.005 0.000 0.278 321 E C 1.394 178.047 176.600 0.089 0.000 1.171 321 E CA -0.031 56.415 56.400 0.076 0.000 1.127 321 E CB -0.550 29.194 29.700 0.074 0.000 1.100 321 E HN 0.570 nan 8.360 nan 0.000 0.456 322 G N 3.591 112.435 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.734 322 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.734 322 G C 0.169 175.124 174.900 0.091 0.000 1.327 322 G CA 0.274 45.414 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.566 119.879 120.400 0.074 0.000 2.344 323 K HA 0.409 4.726 4.320 -0.005 0.000 0.260 323 K C 0.900 177.601 176.600 0.167 0.000 0.988 323 K CA 1.091 57.424 56.287 0.077 0.000 0.909 323 K CB -0.021 32.489 32.500 0.018 0.000 0.968 323 K HN 0.886 nan 8.250 nan 0.000 0.505 324 H N -3.003 116.110 119.070 0.072 0.000 3.615 324 H HA -0.173 4.380 4.556 -0.006 0.000 0.166 324 H C -0.274 175.171 175.328 0.194 0.000 0.882 324 H CA 0.684 56.795 56.048 0.104 0.000 1.228 324 H CB -0.524 29.288 29.762 0.085 0.000 0.936 324 H HN 0.648 nan 8.280 nan 0.000 0.421 325 T N -0.020 114.701 114.554 0.278 0.000 2.874 325 T HA 0.317 4.664 4.350 -0.005 0.000 0.281 325 T C 0.506 175.227 174.700 0.034 0.000 0.994 325 T CA 0.478 62.697 62.100 0.198 0.000 1.015 325 T CB 1.382 70.308 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.463 115.890 114.554 -0.212 0.000 2.849 326 T HA 0.240 4.587 4.350 -0.005 0.000 0.284 326 T C 1.604 176.226 174.700 -0.130 0.000 1.004 326 T CA -0.475 61.510 62.100 -0.192 0.000 1.021 326 T CB 0.634 69.285 68.868 -0.362 0.000 1.013 326 T HN 0.685 nan 8.240 nan 0.000 0.527 327 R N 1.447 121.897 120.500 -0.085 0.000 2.136 327 R HA -0.186 4.151 4.340 -0.005 0.000 0.242 327 R C 1.695 177.956 176.300 -0.066 0.000 1.131 327 R CA 2.892 58.957 56.100 -0.059 0.000 0.937 327 R CB -0.996 29.276 30.300 -0.047 0.000 0.863 327 R HN 0.937 nan 8.270 nan 0.000 0.435 328 D N -0.217 120.133 120.400 -0.083 0.000 2.310 328 D HA -0.148 4.489 4.640 -0.005 0.000 0.212 328 D C 1.946 178.203 176.300 -0.072 0.000 0.965 328 D CA 1.020 54.975 54.000 -0.075 0.000 0.879 328 D CB -0.209 40.542 40.800 -0.082 0.000 0.921 328 D HN 0.470 nan 8.370 nan 0.000 0.510 329 I N -0.029 120.488 120.570 -0.089 0.000 3.226 329 I HA 0.147 4.314 4.170 -0.005 0.000 0.277 329 I C 1.699 177.790 176.117 -0.042 0.000 1.243 329 I CA 0.794 62.052 61.300 -0.071 0.000 1.459 329 I CB 0.282 38.224 38.000 -0.097 0.000 1.093 329 I HN 0.245 nan 8.210 nan 0.000 0.453 330 G N 0.637 109.413 108.800 -0.040 0.000 2.173 330 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.142 330 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.142 330 G C 0.361 175.253 174.900 -0.014 0.000 1.019 330 G CA -0.383 44.704 45.100 -0.022 0.000 0.699 330 G HN 0.505 nan 8.290 nan 0.000 0.495 331 G N -0.280 108.509 108.800 -0.019 0.000 2.583 331 G HA2 0.667 4.624 3.960 -0.005 0.000 0.280 331 G HA3 0.667 4.624 3.960 -0.005 0.000 0.280 331 G C 0.894 175.792 174.900 -0.004 0.000 1.376 331 G CA 0.780 45.880 45.100 0.000 0.000 1.043 331 G HN 1.215 nan 8.290 nan 0.000 0.538 332 S N -1.691 114.015 115.700 0.010 0.000 2.847 332 S HA 0.328 4.795 4.470 -0.005 0.000 0.254 332 S C 0.538 175.152 174.600 0.022 0.000 1.039 332 S CA -0.196 58.007 58.200 0.006 0.000 1.113 332 S CB 0.387 63.586 63.200 -0.002 0.000 1.092 332 S HN 0.356 nan 8.310 nan 0.000 0.620 333 S N 3.156 118.889 115.700 0.054 0.000 2.603 333 S HA 0.595 5.062 4.470 -0.005 0.000 0.268 333 S C 0.552 175.195 174.600 0.072 0.000 1.317 333 S CA -0.342 57.918 58.200 0.101 0.000 1.012 333 S CB 1.090 64.423 63.200 0.222 0.000 0.926 333 S HN 0.713 nan 8.310 nan 0.000 0.539 334 S N 1.271 117.022 115.700 0.085 0.000 2.693 334 S HA 0.259 4.725 4.470 -0.005 0.000 0.276 334 S C 1.328 175.982 174.600 0.091 0.000 1.192 334 S CA -0.512 57.724 58.200 0.060 0.000 0.994 334 S CB 0.636 63.864 63.200 0.048 0.000 1.012 334 S HN 0.617 nan 8.310 nan 0.000 0.550 335 T N 1.511 116.102 114.554 0.060 0.000 2.653 335 T HA -0.159 4.188 4.350 -0.005 0.000 0.268 335 T C 1.844 176.614 174.700 0.117 0.000 1.035 335 T CA 2.294 64.445 62.100 0.086 0.000 1.154 335 T CB -1.183 67.708 68.868 0.039 0.000 0.862 335 T HN 0.764 nan 8.240 nan 0.000 0.441 336 T N 1.833 116.432 114.554 0.075 0.000 2.665 336 T HA -0.157 4.190 4.350 -0.005 0.000 0.268 336 T C 1.759 176.503 174.700 0.074 0.000 1.035 336 T CA 1.653 63.789 62.100 0.061 0.000 1.151 336 T CB -0.575 68.320 68.868 0.045 0.000 0.862 336 T HN 0.414 nan 8.240 nan 0.000 0.438 337 D N 0.109 120.573 120.400 0.107 0.000 2.117 337 D HA -0.022 4.615 4.640 -0.005 0.000 0.198 337 D C 1.737 178.089 176.300 0.087 0.000 0.982 337 D CA 0.647 54.720 54.000 0.121 0.000 0.828 337 D CB -0.545 40.377 40.800 0.202 0.000 0.967 337 D HN 0.356 nan 8.370 nan 0.000 0.464 338 F N 2.022 121.971 119.950 -0.003 0.000 2.095 338 F HA -0.228 4.296 4.527 -0.006 0.000 0.298 338 F C 2.309 178.076 175.800 -0.054 0.000 1.104 338 F CA 1.469 59.448 58.000 -0.035 0.000 1.232 338 F CB -0.616 38.379 39.000 -0.009 0.000 0.987 338 F HN -0.142 nan 8.300 nan 0.000 0.475 339 T N 0.960 115.503 114.554 -0.019 0.000 2.635 339 T HA -0.243 4.104 4.350 -0.005 0.000 0.267 339 T C 1.658 176.263 174.700 -0.159 0.000 1.040 339 T CA 1.826 63.864 62.100 -0.103 0.000 1.156 339 T CB -0.444 68.424 68.868 -0.001 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.792 119.425 118.700 -0.112 0.000 2.381 340 N HA -0.046 4.691 4.740 -0.005 0.000 0.182 340 N C 1.848 177.252 175.510 -0.177 0.000 1.025 340 N CA 0.540 53.527 53.050 -0.105 0.000 0.888 340 N CB -0.232 38.224 38.487 -0.052 0.000 0.965 340 N HN 0.349 nan 8.380 nan 0.000 0.438 341 E N 0.911 120.931 120.200 -0.299 0.000 2.106 341 E HA -0.036 4.311 4.350 -0.005 0.000 0.192 341 E C 1.974 178.405 176.600 -0.281 0.000 0.984 341 E CA 0.327 56.510 56.400 -0.363 0.000 0.806 341 E CB 0.065 29.442 29.700 -0.539 0.000 0.750 341 E HN 0.307 nan 8.360 nan 0.000 0.458 342 I N 1.266 121.634 120.570 -0.336 0.000 2.163 342 I HA -0.262 3.905 4.170 -0.005 0.000 0.240 342 I C 2.705 178.746 176.117 -0.127 0.000 1.081 342 I CA 0.922 62.072 61.300 -0.250 0.000 1.353 342 I CB -1.455 36.373 38.000 -0.286 0.000 1.054 342 I HN 0.114 nan 8.210 nan 0.000 0.407 343 I N 0.863 121.373 120.570 -0.101 0.000 2.335 343 I HA -0.257 3.909 4.170 -0.005 0.000 0.251 343 I C 2.211 178.302 176.117 -0.042 0.000 1.129 343 I CA 1.977 63.252 61.300 -0.042 0.000 1.402 343 I CB -1.073 36.916 38.000 -0.020 0.000 1.069 343 I HN 0.170 nan 8.210 nan 0.000 0.424 344 N N 1.559 120.217 118.700 -0.069 0.000 2.080 344 N HA -0.172 4.565 4.740 -0.005 0.000 0.189 344 N C 1.779 177.263 175.510 -0.044 0.000 1.036 344 N CA 1.784 54.802 53.050 -0.054 0.000 0.846 344 N CB -0.236 38.208 38.487 -0.070 0.000 1.015 344 N HN 0.358 nan 8.380 nan 0.000 0.423 345 K N -0.373 119.990 120.400 -0.061 0.000 2.152 345 K HA -0.133 4.184 4.320 -0.005 0.000 0.206 345 K C 1.678 178.263 176.600 -0.025 0.000 1.048 345 K CA 0.763 57.025 56.287 -0.041 0.000 0.933 345 K CB -0.250 32.219 32.500 -0.051 0.000 0.721 345 K HN 0.190 nan 8.250 nan 0.000 0.447 346 L N 1.195 122.403 121.223 -0.025 0.000 2.156 346 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 346 L C 2.127 178.995 176.870 -0.003 0.000 1.095 346 L CA 1.664 56.499 54.840 -0.007 0.000 0.770 346 L CB -0.644 41.417 42.059 0.004 0.000 0.914 346 L HN 0.125 nan 8.230 nan 0.000 0.439 347 S N -2.788 112.909 115.700 -0.006 0.000 2.603 347 S HA -0.051 4.416 4.470 -0.005 0.000 0.229 347 S C 1.246 175.844 174.600 -0.004 0.000 0.972 347 S CA 0.733 58.932 58.200 -0.001 0.000 0.935 347 S CB -0.877 62.323 63.200 -0.001 0.000 0.769 347 S HN 0.570 nan 8.310 nan 0.000 0.536 348 T N -1.869 112.681 114.554 -0.006 0.000 3.337 348 T HA 0.470 4.816 4.350 -0.005 0.000 0.299 348 T C 0.204 174.900 174.700 -0.008 0.000 0.998 348 T CA -0.622 61.475 62.100 -0.006 0.000 0.948 348 T CB -0.228 68.637 68.868 -0.004 0.000 1.170 348 T HN 0.203 nan 8.240 nan 0.000 0.508 349 M N 0.000 119.594 119.600 -0.011 0.000 2.572 349 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 349 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 349 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411