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_G DATA FIRST_RESID 16 DATA SEQUENCE GRFTVTLIPG DGVGKEITDS VRTIFEAENI PIDWETINIX XXXXKEGVYE DATA SEQUENCE AVESLKRNKI GLKGLWHTPA DQTGHGSLNV ALRKQLDIYA NVALFKSLKG DATA SEQUENCE VKTRIPDIDL IVIRENTEGE FSGLEHESVP GVVESLKVMT RPKTERIARF DATA SEQUENCE AFDFAKKYNR KSVTAVHKAN IMKLGDGLFR NIITEIGQKE YPDIDVSSII DATA SEQUENCE VDNASMQAVA KPHQFDVLVT PSMYGTILGN IGAALIGGPG LVAGANFGRD DATA SEQUENCE YAVFEPGSRH VGLDIKGQNV ANPTAMILSS TLMLNHLGLN EYATRISKAV DATA SEQUENCE 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 16 G C 0.000 174.726 174.900 -0.291 0.000 0.946 16 G CA 0.000 44.967 45.100 -0.222 0.000 0.502 17 R N 0.817 121.153 120.500 -0.272 0.000 2.337 17 R HA 0.511 4.850 4.340 -0.001 0.000 0.319 17 R C -0.911 175.253 176.300 -0.226 0.000 0.954 17 R CA -0.636 55.337 56.100 -0.212 0.000 0.840 17 R CB 1.149 31.378 30.300 -0.119 0.000 1.164 17 R HN 0.074 nan 8.270 nan 0.000 0.472 18 F N 0.849 120.746 119.950 -0.089 0.000 2.459 18 F HA 0.094 4.620 4.527 -0.001 0.000 0.346 18 F C 1.250 176.997 175.800 -0.088 0.000 1.128 18 F CA 0.492 58.451 58.000 -0.069 0.000 1.268 18 F CB 0.918 39.875 39.000 -0.071 0.000 1.161 18 F HN 0.230 nan 8.300 nan 0.000 0.583 19 T N 3.064 117.708 114.554 0.150 0.000 2.893 19 T HA 0.444 4.794 4.350 -0.001 0.000 0.324 19 T C -0.373 174.392 174.700 0.109 0.000 1.082 19 T CA -0.473 61.673 62.100 0.077 0.000 0.983 19 T CB 0.521 69.426 68.868 0.061 0.000 1.005 19 T HN 0.219 nan 8.240 nan 0.000 0.475 20 V N 3.416 123.380 119.914 0.083 0.000 2.617 20 V HA 0.389 4.509 4.120 -0.001 0.000 0.298 20 V C 0.807 177.042 176.094 0.236 0.000 1.048 20 V CA -0.612 61.781 62.300 0.156 0.000 0.964 20 V CB 1.865 33.778 31.823 0.149 0.000 1.004 20 V HN 0.796 nan 8.190 nan 0.000 0.466 21 T N 5.247 119.919 114.554 0.197 0.000 2.869 21 T HA 0.461 4.811 4.350 -0.001 0.000 0.295 21 T C -0.539 174.256 174.700 0.159 0.000 0.987 21 T CA -0.010 62.183 62.100 0.154 0.000 1.109 21 T CB 0.746 69.657 68.868 0.072 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.919 126.202 121.223 0.099 0.000 2.343 22 L HA 0.597 4.937 4.340 -0.001 0.000 0.278 22 L C -1.112 175.691 176.870 -0.112 0.000 0.996 22 L CA -0.321 54.483 54.840 -0.060 0.000 0.831 22 L CB 0.924 42.878 42.059 -0.175 0.000 1.232 22 L HN 0.635 nan 8.230 nan 0.000 0.413 23 I N 7.962 128.421 120.570 -0.186 0.000 2.502 23 I HA 0.297 4.467 4.170 -0.001 0.000 0.276 23 I C -1.711 174.211 176.117 -0.326 0.000 1.057 23 I CA -1.550 59.610 61.300 -0.234 0.000 1.163 23 I CB 1.539 39.342 38.000 -0.328 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 0.907 178.039 177.300 -0.281 0.000 1.163 24 P CA 1.266 64.220 63.100 -0.244 0.000 0.883 24 P CB 0.222 31.823 31.700 -0.166 0.000 0.788 25 G N -0.647 107.991 108.800 -0.271 0.000 2.741 25 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.222 25 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.222 25 G C -0.983 173.871 174.900 -0.077 0.000 1.364 25 G CA -0.295 44.604 45.100 -0.335 0.000 0.866 25 G HN 0.150 nan 8.290 nan 0.000 0.555 26 D N 0.866 121.285 120.400 0.031 0.000 2.387 26 D HA 0.571 5.211 4.640 -0.001 0.000 0.251 26 D C 1.310 177.629 176.300 0.031 0.000 1.141 26 D CA 1.381 55.435 54.000 0.091 0.000 0.987 26 D CB 0.568 41.490 40.800 0.204 0.000 1.116 26 D HN 1.862 nan 8.370 nan 0.000 0.491 27 G N -0.423 108.391 108.800 0.023 0.000 2.564 27 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.273 27 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.273 27 G C 1.081 175.971 174.900 -0.016 0.000 1.242 27 G CA 0.614 45.717 45.100 0.005 0.000 0.951 27 G HN 0.930 nan 8.290 nan 0.000 0.564 28 V N 0.009 119.912 119.914 -0.018 0.000 3.330 28 V HA 0.244 4.364 4.120 -0.001 0.000 0.273 28 V C 2.625 178.687 176.094 -0.053 0.000 1.179 28 V CA 2.216 64.496 62.300 -0.032 0.000 1.174 28 V CB -1.314 30.492 31.823 -0.028 0.000 0.794 28 V HN 2.106 nan 8.190 nan 0.000 0.527 29 G N 1.358 110.121 108.800 -0.063 0.000 2.586 29 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.218 29 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.218 29 G C 1.426 176.257 174.900 -0.116 0.000 1.216 29 G CA 1.433 46.470 45.100 -0.105 0.000 0.786 29 G HN 0.631 nan 8.290 nan 0.000 0.583 30 K N 1.214 121.558 120.400 -0.093 0.000 2.074 30 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 30 K C 2.382 178.925 176.600 -0.095 0.000 1.048 30 K CA 2.167 58.398 56.287 -0.094 0.000 0.926 30 K CB -0.392 32.072 32.500 -0.061 0.000 0.713 30 K HN 0.591 nan 8.250 nan 0.000 0.444 31 E N -0.102 120.054 120.200 -0.074 0.000 2.051 31 E HA -0.093 4.256 4.350 -0.001 0.000 0.189 31 E C 2.210 178.765 176.600 -0.075 0.000 0.979 31 E CA 1.130 57.493 56.400 -0.062 0.000 0.803 31 E CB -0.262 29.414 29.700 -0.040 0.000 0.761 31 E HN 0.306 nan 8.360 nan 0.000 0.451 32 I N 1.860 122.381 120.570 -0.081 0.000 2.454 32 I HA -0.221 3.949 4.170 -0.001 0.000 0.254 32 I C 1.829 177.864 176.117 -0.137 0.000 1.156 32 I CA 1.174 62.423 61.300 -0.085 0.000 1.433 32 I CB -0.077 37.876 38.000 -0.077 0.000 1.082 32 I HN 0.186 nan 8.210 nan 0.000 0.432 33 T N -0.856 113.588 114.554 -0.184 0.000 2.809 33 T HA -0.125 4.224 4.350 -0.001 0.000 0.260 33 T C 1.505 176.027 174.700 -0.297 0.000 1.039 33 T CA 1.073 63.003 62.100 -0.284 0.000 1.141 33 T CB -0.427 68.248 68.868 -0.322 0.000 0.869 33 T HN 0.247 nan 8.240 nan 0.000 0.437 34 D N 1.476 121.748 120.400 -0.214 0.000 2.133 34 D HA -0.149 4.490 4.640 -0.001 0.000 0.192 34 D C 2.350 178.576 176.300 -0.123 0.000 1.001 34 D CA 1.619 55.521 54.000 -0.163 0.000 0.844 34 D CB -0.725 40.015 40.800 -0.100 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.051 115.593 115.700 -0.094 0.000 2.372 35 S HA -0.208 4.262 4.470 -0.001 0.000 0.227 35 S C 2.156 176.712 174.600 -0.074 0.000 1.044 35 S CA 1.872 60.042 58.200 -0.051 0.000 1.050 35 S CB -0.470 62.721 63.200 -0.014 0.000 0.901 35 S HN 0.118 nan 8.310 nan 0.000 0.447 36 V N 2.679 122.493 119.914 -0.167 0.000 2.295 36 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 36 V C 2.856 178.813 176.094 -0.229 0.000 1.049 36 V CA 2.105 64.246 62.300 -0.265 0.000 1.024 36 V CB -0.865 30.681 31.823 -0.462 0.000 0.648 36 V HN 0.472 nan 8.190 nan 0.000 0.447 37 R N 0.074 120.434 120.500 -0.234 0.000 2.112 37 R HA -0.208 4.131 4.340 -0.001 0.000 0.242 37 R C 2.373 178.770 176.300 0.162 0.000 1.137 37 R CA 2.248 58.355 56.100 0.011 0.000 0.944 37 R CB -1.234 29.013 30.300 -0.088 0.000 0.857 37 R HN 0.525 nan 8.270 nan 0.000 0.435 38 T N 1.767 116.362 114.554 0.069 0.000 2.684 38 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 38 T C 1.973 176.749 174.700 0.125 0.000 1.036 38 T CA 1.466 63.616 62.100 0.084 0.000 1.148 38 T CB -0.226 68.664 68.868 0.036 0.000 0.863 38 T HN 0.215 nan 8.240 nan 0.000 0.436 39 I N -0.154 120.496 120.570 0.134 0.000 2.454 39 I HA -0.107 4.063 4.170 -0.001 0.000 0.254 39 I C 1.997 178.305 176.117 0.318 0.000 1.156 39 I CA 1.074 62.482 61.300 0.180 0.000 1.433 39 I CB -0.390 37.712 38.000 0.169 0.000 1.082 39 I HN 0.133 nan 8.210 nan 0.000 0.432 40 F N 1.730 121.731 119.950 0.085 0.000 2.149 40 F HA -0.137 4.390 4.527 -0.001 0.000 0.294 40 F C 2.633 178.453 175.800 0.035 0.000 1.095 40 F CA 1.518 59.563 58.000 0.075 0.000 1.276 40 F CB -0.643 38.478 39.000 0.202 0.000 1.023 40 F HN 0.189 nan 8.300 nan 0.000 0.480 41 E N -0.153 120.198 120.200 0.252 0.000 2.208 41 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 41 E C 1.987 178.639 176.600 0.087 0.000 0.988 41 E CA 0.979 57.457 56.400 0.131 0.000 0.828 41 E CB -0.473 29.308 29.700 0.135 0.000 0.763 41 E HN 0.190 nan 8.360 nan 0.000 0.478 42 A N 0.954 123.834 122.820 0.099 0.000 2.119 42 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 42 A C 1.901 179.524 177.584 0.066 0.000 1.153 42 A CA 1.313 53.393 52.037 0.071 0.000 0.692 42 A CB -0.219 18.820 19.000 0.065 0.000 0.799 42 A HN 0.239 nan 8.150 nan 0.000 0.458 43 E N -0.689 119.554 120.200 0.072 0.000 2.498 43 E HA 0.092 4.442 4.350 -0.001 0.000 0.203 43 E C 0.142 176.794 176.600 0.085 0.000 1.013 43 E CA -0.089 56.364 56.400 0.089 0.000 0.927 43 E CB -0.349 29.411 29.700 0.099 0.000 1.012 43 E HN 0.382 nan 8.360 nan 0.000 0.482 44 N N 0.747 119.461 118.700 0.024 0.000 2.699 44 N HA -0.212 4.528 4.740 -0.001 0.000 0.256 44 N C -1.111 174.331 175.510 -0.114 0.000 0.993 44 N CA 0.537 53.580 53.050 -0.012 0.000 0.759 44 N CB -1.091 37.413 38.487 0.028 0.000 0.906 44 N HN 0.323 nan 8.380 nan 0.000 0.541 45 I N 1.037 121.395 120.570 -0.353 0.000 2.471 45 I HA 0.112 4.282 4.170 -0.001 0.000 0.286 45 I C -1.053 174.807 176.117 -0.428 0.000 1.079 45 I CA -1.613 59.239 61.300 -0.746 0.000 1.398 45 I CB 0.869 38.124 38.000 -1.241 0.000 1.403 45 I HN 0.117 nan 8.210 nan 0.000 0.530 46 P HA 0.029 nan 4.420 nan 0.000 0.286 46 P C -0.364 176.857 177.300 -0.132 0.000 1.577 46 P CA 0.499 63.506 63.100 -0.154 0.000 0.805 46 P CB -0.261 31.397 31.700 -0.070 0.000 1.706 47 I N -0.188 120.237 120.570 -0.241 0.000 2.530 47 I HA 0.472 4.641 4.170 -0.001 0.000 0.297 47 I C -1.407 174.454 176.117 -0.426 0.000 1.011 47 I CA -0.919 60.219 61.300 -0.270 0.000 1.107 47 I CB 2.656 40.459 38.000 -0.329 0.000 1.285 47 I HN -0.269 nan 8.210 nan 0.000 0.436 48 D N 6.861 127.063 120.400 -0.329 0.000 2.308 48 D HA 0.306 4.946 4.640 -0.001 0.000 0.242 48 D C -1.159 174.991 176.300 -0.249 0.000 1.059 48 D CA 0.319 54.150 54.000 -0.281 0.000 0.830 48 D CB 0.873 41.615 40.800 -0.097 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.285 122.617 121.300 0.054 0.000 2.304 49 W HA 0.203 4.863 4.660 -0.001 0.000 0.313 49 W C 1.030 177.565 176.519 0.025 0.000 1.323 49 W CA -0.747 56.618 57.345 0.033 0.000 1.223 49 W CB 0.587 30.052 29.460 0.008 0.000 1.237 49 W HN 0.259 nan 8.180 nan 0.000 0.535 50 E N 2.800 123.150 120.200 0.250 0.000 2.081 50 E HA 0.172 4.522 4.350 -0.001 0.000 0.281 50 E C -0.533 176.156 176.600 0.147 0.000 0.986 50 E CA -0.285 56.209 56.400 0.157 0.000 0.796 50 E CB 0.918 30.681 29.700 0.104 0.000 1.085 50 E HN 0.324 nan 8.360 nan 0.000 0.398 51 T N 5.563 120.184 114.554 0.112 0.000 2.797 51 T HA 0.513 4.863 4.350 -0.001 0.000 0.279 51 T C -0.160 174.563 174.700 0.040 0.000 0.991 51 T CA -0.854 61.280 62.100 0.058 0.000 0.979 51 T CB 0.526 69.409 68.868 0.024 0.000 0.943 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 I N 2.239 122.828 120.570 0.032 0.000 2.646 52 I HA 0.706 4.876 4.170 -0.001 0.000 0.299 52 I C -1.069 175.090 176.117 0.071 0.000 1.036 52 I CA -0.984 60.347 61.300 0.053 0.000 1.074 52 I CB 2.376 40.416 38.000 0.066 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.835 122.583 118.700 0.081 0.000 2.357 53 N HA 0.715 5.454 4.740 -0.001 0.000 0.284 53 N C -1.085 174.481 175.510 0.095 0.000 1.236 53 N CA -0.232 52.879 53.050 0.103 0.000 0.774 53 N CB 2.863 41.388 38.487 0.063 0.000 1.534 53 N HN 0.682 nan 8.380 nan 0.000 0.478 61 E N 0.159 120.253 120.200 -0.176 0.000 2.630 61 E HA 0.159 4.509 4.350 -0.001 0.000 0.218 61 E C 0.874 177.423 176.600 -0.085 0.000 0.977 61 E CA 0.304 56.615 56.400 -0.149 0.000 1.038 61 E CB 1.497 31.134 29.700 -0.106 0.000 1.051 61 E HN 0.368 nan 8.360 nan 0.000 0.487 62 G N 1.694 110.447 108.800 -0.078 0.000 2.882 62 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.206 62 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.206 62 G C 1.438 176.329 174.900 -0.016 0.000 1.155 62 G CA 0.122 45.230 45.100 0.014 0.000 0.800 62 G HN 0.213 nan 8.290 nan 0.000 0.524 63 V N 0.092 119.921 119.914 -0.142 0.000 2.828 63 V HA -0.231 3.889 4.120 -0.001 0.000 0.260 63 V C 2.004 178.084 176.094 -0.025 0.000 1.101 63 V CA 1.962 64.149 62.300 -0.188 0.000 1.123 63 V CB -0.613 31.014 31.823 -0.327 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 -0.092 0.000 2.097 64 Y HA -0.219 4.331 4.550 -0.001 0.000 0.282 64 Y C 2.474 178.357 175.900 -0.029 0.000 1.152 64 Y CA 2.448 60.516 58.100 -0.053 0.000 1.136 64 Y CB -0.152 38.278 38.460 -0.050 0.000 0.975 64 Y HN 0.386 nan 8.280 nan 0.000 0.498 65 E N 0.146 120.303 120.200 -0.073 0.000 2.204 65 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 65 E C 2.279 178.807 176.600 -0.119 0.000 0.989 65 E CA 0.648 56.951 56.400 -0.162 0.000 0.824 65 E CB -0.194 29.518 29.700 0.020 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.034 123.835 122.820 -0.032 0.000 1.873 66 A HA -0.117 4.203 4.320 -0.001 0.000 0.215 66 A C 2.512 180.058 177.584 -0.064 0.000 1.186 66 A CA 0.947 53.000 52.037 0.027 0.000 0.616 66 A CB -0.650 18.474 19.000 0.206 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.018 119.828 119.914 -0.113 0.000 2.255 67 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 67 V C 2.651 178.596 176.094 -0.249 0.000 1.051 67 V CA 2.539 64.734 62.300 -0.176 0.000 1.018 67 V CB -0.720 31.014 31.823 -0.148 0.000 0.641 67 V HN 0.628 nan 8.190 nan 0.000 0.445 68 E N 0.006 120.000 120.200 -0.343 0.000 2.085 68 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 68 E C 2.480 178.962 176.600 -0.197 0.000 0.994 68 E CA 1.637 57.835 56.400 -0.335 0.000 0.801 68 E CB -0.532 28.835 29.700 -0.554 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 S N -0.562 115.043 115.700 -0.158 0.000 2.343 69 S HA -0.138 4.332 4.470 -0.001 0.000 0.219 69 S C 2.012 176.567 174.600 -0.075 0.000 1.033 69 S CA 1.313 59.465 58.200 -0.080 0.000 1.014 69 S CB -0.447 62.730 63.200 -0.039 0.000 0.915 69 S HN 0.341 nan 8.310 nan 0.000 0.435 70 L N 0.756 121.909 121.223 -0.117 0.000 2.127 70 L HA -0.111 4.228 4.340 -0.001 0.000 0.211 70 L C 2.695 179.424 176.870 -0.234 0.000 1.089 70 L CA 1.450 56.200 54.840 -0.151 0.000 0.757 70 L CB -0.334 41.596 42.059 -0.215 0.000 0.899 70 L HN 0.337 nan 8.230 nan 0.000 0.434 71 K N -0.601 119.627 120.400 -0.288 0.000 2.148 71 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 71 K C 2.198 178.818 176.600 0.033 0.000 1.050 71 K CA 1.023 57.190 56.287 -0.200 0.000 0.942 71 K CB 0.065 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 0.289 120.792 120.500 0.006 0.000 2.055 72 R HA -0.002 4.338 4.340 -0.001 0.000 0.228 72 R C 1.741 178.092 176.300 0.086 0.000 1.143 72 R CA 1.338 57.467 56.100 0.049 0.000 0.945 72 R CB -0.298 30.017 30.300 0.026 0.000 0.841 72 R HN 0.180 nan 8.270 nan 0.000 0.429 73 N N 0.382 119.129 118.700 0.078 0.000 2.416 73 N HA -0.047 4.693 4.740 -0.001 0.000 0.177 73 N C 0.411 176.020 175.510 0.165 0.000 1.036 73 N CA 0.488 53.607 53.050 0.115 0.000 0.901 73 N CB 0.215 38.764 38.487 0.104 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.673 119.840 120.400 0.189 0.000 3.495 74 K HA -0.186 4.134 4.320 -0.001 0.000 0.288 74 K C 0.128 176.883 176.600 0.258 0.000 0.908 74 K CA 1.120 57.595 56.287 0.314 0.000 1.231 74 K CB -1.308 31.371 32.500 0.298 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.229 120.918 120.570 0.198 0.000 2.689 75 I HA 0.593 4.762 4.170 -0.001 0.000 0.299 75 I C 0.480 176.695 176.117 0.162 0.000 1.059 75 I CA -0.580 60.840 61.300 0.200 0.000 1.055 75 I CB 2.358 40.502 38.000 0.240 0.000 1.243 75 I HN 0.189 nan 8.210 nan 0.000 0.425 76 G N 5.167 114.067 108.800 0.166 0.000 2.690 76 G HA2 0.647 4.606 3.960 -0.001 0.000 0.291 76 G HA3 0.647 4.606 3.960 -0.001 0.000 0.291 76 G C -2.045 172.956 174.900 0.167 0.000 1.403 76 G CA -0.402 44.776 45.100 0.130 0.000 0.864 76 G HN 0.389 nan 8.290 nan 0.000 0.480 77 L N 1.068 122.344 121.223 0.089 0.000 2.439 77 L HA 0.712 5.052 4.340 -0.001 0.000 0.270 77 L C -0.938 175.859 176.870 -0.121 0.000 0.972 77 L CA -0.708 54.145 54.840 0.021 0.000 0.836 77 L CB 1.682 43.746 42.059 0.009 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.695 123.001 120.400 -0.158 0.000 2.512 78 K HA 0.796 5.116 4.320 -0.001 0.000 0.263 78 K C -0.479 175.962 176.600 -0.265 0.000 0.966 78 K CA -0.732 55.397 56.287 -0.264 0.000 0.851 78 K CB 2.133 34.426 32.500 -0.345 0.000 1.395 78 K HN 0.477 nan 8.250 nan 0.000 0.440 79 G N 1.017 109.622 108.800 -0.324 0.000 2.574 79 G HA2 0.413 4.372 3.960 -0.001 0.000 0.248 79 G HA3 0.413 4.372 3.960 -0.001 0.000 0.248 79 G C -0.882 173.829 174.900 -0.315 0.000 1.422 79 G CA -0.889 44.051 45.100 -0.267 0.000 1.051 79 G HN 0.290 nan 8.290 nan 0.000 0.560 80 L N -0.221 120.867 121.223 -0.227 0.000 2.331 80 L HA 0.446 4.786 4.340 -0.001 0.000 0.275 80 L C -0.408 176.388 176.870 -0.123 0.000 1.022 80 L CA -0.783 53.959 54.840 -0.162 0.000 0.812 80 L CB 1.551 43.582 42.059 -0.048 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.811 122.113 121.300 0.003 0.000 2.213 81 W HA 0.230 4.889 4.660 -0.001 0.000 0.356 81 W C 0.237 176.803 176.519 0.077 0.000 1.273 81 W CA -0.327 57.038 57.345 0.033 0.000 1.391 81 W CB 0.686 30.151 29.460 0.009 0.000 1.187 81 W HN 0.534 nan 8.180 nan 0.000 0.649 82 H N -0.251 118.997 119.070 0.296 0.000 2.481 82 H HA 0.397 4.952 4.556 -0.001 0.000 0.339 82 H C -0.811 174.622 175.328 0.175 0.000 1.131 82 H CA 0.394 56.547 56.048 0.175 0.000 1.301 82 H CB 1.064 30.904 29.762 0.131 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.758 120.900 114.554 -0.686 0.000 2.841 83 T HA 0.305 4.655 4.350 -0.001 0.000 0.285 83 T C -2.560 171.760 174.700 -0.632 0.000 0.991 83 T CA -1.323 60.507 62.100 -0.451 0.000 0.966 83 T CB 1.368 70.097 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 0.090 177.269 177.300 -0.201 0.000 1.223 84 P CA -0.429 62.515 63.100 -0.259 0.000 0.785 84 P CB 0.562 32.061 31.700 -0.335 0.000 0.923 85 A N 0.834 123.584 122.820 -0.117 0.000 2.324 85 A HA 0.083 4.402 4.320 -0.001 0.000 0.220 85 A C 0.649 178.185 177.584 -0.080 0.000 1.209 85 A CA -0.062 51.918 52.037 -0.095 0.000 0.918 85 A CB -0.463 18.501 19.000 -0.059 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.655 119.698 120.400 -0.078 0.000 2.371 86 D HA 0.020 4.660 4.640 -0.001 0.000 0.242 86 D C 0.094 176.349 176.300 -0.075 0.000 1.218 86 D CA -0.304 53.658 54.000 -0.065 0.000 0.945 86 D CB 0.674 41.442 40.800 -0.054 0.000 1.137 86 D HN 0.036 nan 8.370 nan 0.000 0.464 87 Q N -0.197 119.569 119.800 -0.057 0.000 2.172 87 Q HA -0.055 4.284 4.340 -0.001 0.000 0.200 87 Q C 1.695 177.662 176.000 -0.055 0.000 0.964 87 Q CA 1.379 57.150 55.803 -0.053 0.000 0.855 87 Q CB -0.395 28.320 28.738 -0.039 0.000 0.918 87 Q HN 0.730 nan 8.270 nan 0.000 0.444 88 T N -1.486 113.036 114.554 -0.054 0.000 3.206 88 T HA 0.367 4.717 4.350 -0.001 0.000 0.253 88 T C 0.797 175.456 174.700 -0.069 0.000 1.042 88 T CA 0.034 62.105 62.100 -0.048 0.000 0.931 88 T CB 0.032 68.880 68.868 -0.033 0.000 1.029 88 T HN 0.136 nan 8.240 nan 0.000 0.564 89 G N 1.375 110.106 108.800 -0.115 0.000 2.606 89 G HA2 0.335 4.295 3.960 -0.001 0.000 0.252 89 G HA3 0.335 4.295 3.960 -0.001 0.000 0.252 89 G C 0.593 175.374 174.900 -0.198 0.000 1.206 89 G CA -0.507 44.459 45.100 -0.223 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.105 117.926 119.070 -0.065 0.000 2.482 90 H HA 0.398 4.954 4.556 -0.001 0.000 0.286 90 H C 1.204 176.477 175.328 -0.092 0.000 1.017 90 H CA -0.049 55.953 56.048 -0.078 0.000 1.322 90 H CB -0.234 29.474 29.762 -0.089 0.000 1.426 90 H HN 1.218 nan 8.280 nan 0.000 0.546 91 G N -0.402 108.423 108.800 0.042 0.000 2.697 91 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.686 91 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.686 91 G C 0.735 175.675 174.900 0.067 0.000 1.179 91 G CA 0.145 45.252 45.100 0.011 0.000 0.765 91 G HN 0.508 nan 8.290 nan 0.000 0.649 92 S N 0.817 116.496 115.700 -0.036 0.000 2.426 92 S HA -0.300 4.170 4.470 -0.001 0.000 0.259 92 S C 2.593 177.196 174.600 0.005 0.000 1.096 92 S CA 4.100 62.284 58.200 -0.027 0.000 1.219 92 S CB -0.601 62.554 63.200 -0.074 0.000 1.124 92 S HN 2.663 nan 8.310 nan 0.000 0.436 93 L N -0.837 120.361 121.223 -0.041 0.000 4.914 93 L HA -0.245 4.095 4.340 -0.001 0.000 0.443 93 L C 0.719 177.617 176.870 0.048 0.000 1.095 93 L CA 2.152 56.917 54.840 -0.126 0.000 0.975 93 L CB -2.773 39.051 42.059 -0.390 0.000 1.914 93 L HN 0.352 nan 8.230 nan 0.000 0.837 94 N N 0.689 119.504 118.700 0.192 0.000 2.220 94 N HA 0.053 4.793 4.740 -0.001 0.000 0.182 94 N C 1.955 177.560 175.510 0.160 0.000 1.023 94 N CA 2.065 55.288 53.050 0.288 0.000 0.856 94 N CB -0.140 38.473 38.487 0.210 0.000 0.997 94 N HN 0.684 nan 8.380 nan 0.000 0.429 95 V N -0.392 119.582 119.914 0.100 0.000 2.427 95 V HA 0.038 4.158 4.120 -0.001 0.000 0.248 95 V C 2.356 178.490 176.094 0.067 0.000 1.051 95 V CA 1.643 64.002 62.300 0.097 0.000 1.048 95 V CB -1.167 30.705 31.823 0.082 0.000 0.666 95 V HN 0.147 nan 8.190 nan 0.000 0.456 96 A N 0.950 123.789 122.820 0.033 0.000 1.892 96 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 96 A C 2.225 179.828 177.584 0.033 0.000 1.188 96 A CA 2.468 54.512 52.037 0.012 0.000 0.631 96 A CB -0.882 18.094 19.000 -0.040 0.000 0.822 96 A HN 0.663 nan 8.150 nan 0.000 0.447 97 L N -0.228 121.036 121.223 0.069 0.000 2.012 97 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 97 L C 2.539 179.439 176.870 0.049 0.000 1.073 97 L CA 2.298 57.190 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 -0.645 119.887 120.500 0.054 0.000 2.066 98 R HA -0.123 4.216 4.340 -0.001 0.000 0.232 98 R C 2.320 178.655 176.300 0.058 0.000 1.131 98 R CA 1.589 57.711 56.100 0.036 0.000 0.955 98 R CB -0.370 29.946 30.300 0.027 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.736 121.175 120.400 0.065 0.000 2.063 99 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 99 K C 2.120 178.762 176.600 0.070 0.000 1.048 99 K CA 1.463 57.792 56.287 0.070 0.000 0.928 99 K CB 0.014 32.551 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.068 119.765 119.800 0.054 0.000 2.378 100 Q HA 0.008 4.348 4.340 -0.001 0.000 0.205 100 Q C 1.323 177.361 176.000 0.064 0.000 0.954 100 Q CA 0.613 56.447 55.803 0.051 0.000 0.901 100 Q CB 0.328 29.083 28.738 0.029 0.000 0.981 100 Q HN 0.309 nan 8.270 nan 0.000 0.483 101 L N -0.347 120.922 121.223 0.076 0.000 2.766 101 L HA 0.130 4.469 4.340 -0.001 0.000 0.242 101 L C -0.049 176.978 176.870 0.261 0.000 1.136 101 L CA -0.258 54.672 54.840 0.149 0.000 0.933 101 L CB 0.487 42.556 42.059 0.017 0.000 1.241 101 L HN 0.080 nan 8.230 nan 0.000 0.522 102 D N 1.844 122.350 120.400 0.177 0.000 2.737 102 D HA -0.217 4.423 4.640 -0.001 0.000 0.233 102 D C 0.278 176.712 176.300 0.223 0.000 1.155 102 D CA 0.631 54.749 54.000 0.197 0.000 0.667 102 D CB -0.748 40.168 40.800 0.194 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.300 121.943 120.570 0.122 0.000 2.352 103 I HA -0.038 4.131 4.170 -0.001 0.000 0.303 103 I C 1.569 177.628 176.117 -0.097 0.000 1.194 103 I CA -0.377 60.906 61.300 -0.027 0.000 1.518 103 I CB -0.721 37.233 38.000 -0.076 0.000 1.489 103 I HN 0.119 nan 8.210 nan 0.000 0.702 104 Y N 3.231 123.487 120.300 -0.072 0.000 2.523 104 Y HA 0.541 5.091 4.550 -0.000 0.000 0.279 104 Y C 0.860 176.638 175.900 -0.203 0.000 1.139 104 Y CA -0.550 57.487 58.100 -0.104 0.000 1.296 104 Y CB -0.016 38.402 38.460 -0.070 0.000 1.045 104 Y HN 0.402 nan 8.280 nan 0.000 0.538 105 A N 1.492 123.882 122.820 -0.717 0.000 2.304 105 A HA 0.455 4.775 4.320 -0.001 0.000 0.314 105 A C -1.257 176.030 177.584 -0.495 0.000 1.187 105 A CA -0.771 50.821 52.037 -0.742 0.000 0.810 105 A CB 0.284 18.290 19.000 -1.656 0.000 1.183 105 A HN 0.505 nan 8.150 nan 0.000 0.487 106 N N 1.683 120.187 118.700 -0.326 0.000 2.421 106 N HA 0.551 5.290 4.740 -0.001 0.000 0.285 106 N C -1.257 174.152 175.510 -0.167 0.000 1.027 106 N CA -0.240 52.672 53.050 -0.229 0.000 0.918 106 N CB 1.424 39.800 38.487 -0.185 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.087 121.932 119.914 -0.115 0.000 2.448 107 V HA 0.785 4.905 4.120 -0.001 0.000 0.295 107 V C -0.287 175.728 176.094 -0.131 0.000 1.025 107 V CA -0.829 61.401 62.300 -0.117 0.000 0.859 107 V CB 1.028 32.813 31.823 -0.063 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.864 128.580 122.820 -0.174 0.000 2.342 108 A HA 0.900 5.219 4.320 -0.001 0.000 0.323 108 A C -0.934 176.355 177.584 -0.492 0.000 1.125 108 A CA -0.562 51.267 52.037 -0.347 0.000 0.785 108 A CB 1.031 19.823 19.000 -0.347 0.000 1.221 108 A HN 0.808 nan 8.150 nan 0.000 0.463 109 L N 2.570 123.456 121.223 -0.561 0.000 2.295 109 L HA 0.411 4.751 4.340 -0.001 0.000 0.281 109 L C -1.393 175.187 176.870 -0.484 0.000 1.018 109 L CA -0.039 54.579 54.840 -0.370 0.000 0.841 109 L CB 0.596 42.576 42.059 -0.131 0.000 1.218 109 L HN 0.692 nan 8.230 nan 0.000 0.424 110 F N 3.172 123.147 119.950 0.041 0.000 2.329 110 F HA 0.381 4.908 4.527 -0.001 0.000 0.362 110 F C 0.434 176.266 175.800 0.052 0.000 1.113 110 F CA -0.502 57.520 58.000 0.038 0.000 1.212 110 F CB 0.711 39.724 39.000 0.022 0.000 1.509 110 F HN 0.334 nan 8.300 nan 0.000 0.546 111 K N 2.447 122.946 120.400 0.164 0.000 2.413 111 K HA 0.428 4.748 4.320 -0.001 0.000 0.257 111 K C -0.178 176.505 176.600 0.138 0.000 0.946 111 K CA -0.559 55.817 56.287 0.149 0.000 0.823 111 K CB 1.275 33.856 32.500 0.135 0.000 1.109 111 K HN 0.561 nan 8.250 nan 0.000 0.427 112 S N 3.737 119.514 115.700 0.129 0.000 2.584 112 S HA 0.285 4.755 4.470 -0.001 0.000 0.270 112 S C 0.191 174.854 174.600 0.105 0.000 1.346 112 S CA -0.623 57.640 58.200 0.105 0.000 1.018 112 S CB 0.543 63.800 63.200 0.095 0.000 0.899 112 S HN 0.494 nan 8.310 nan 0.000 0.542 113 L N 1.308 122.574 121.223 0.072 0.000 2.342 113 L HA 0.474 4.814 4.340 -0.001 0.000 0.271 113 L C 1.413 178.322 176.870 0.064 0.000 1.008 113 L CA -0.930 53.945 54.840 0.059 0.000 0.818 113 L CB 1.501 43.542 42.059 -0.031 0.000 1.296 113 L HN 0.776 nan 8.230 nan 0.000 0.427 114 K N 1.950 122.402 120.400 0.088 0.000 2.009 114 K HA -0.119 4.201 4.320 -0.001 0.000 0.210 114 K C 1.351 177.986 176.600 0.058 0.000 1.049 114 K CA 1.701 58.036 56.287 0.080 0.000 0.929 114 K CB -0.134 32.422 32.500 0.094 0.000 0.714 114 K HN 0.873 nan 8.250 nan 0.000 0.440 115 G N 0.190 109.021 108.800 0.052 0.000 3.424 115 G HA2 0.241 4.200 3.960 -0.001 0.000 0.263 115 G HA3 0.241 4.200 3.960 -0.001 0.000 0.263 115 G C -0.815 174.104 174.900 0.031 0.000 1.310 115 G CA -0.291 44.836 45.100 0.045 0.000 1.089 115 G HN 0.055 nan 8.290 nan 0.000 0.534 116 V N 0.500 120.430 119.914 0.027 0.000 2.525 116 V HA 0.264 4.383 4.120 -0.001 0.000 0.299 116 V C -0.331 175.775 176.094 0.021 0.000 1.034 116 V CA -1.500 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 2.251 122.660 120.400 0.014 0.000 2.382 117 K HA 0.471 4.791 4.320 -0.001 0.000 0.286 117 K C 0.150 176.758 176.600 0.014 0.000 1.062 117 K CA -0.093 56.203 56.287 0.015 0.000 1.000 117 K CB 0.236 32.742 32.500 0.010 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.556 114.012 114.554 0.022 0.000 2.907 118 T HA 0.313 4.663 4.350 -0.001 0.000 0.292 118 T C 0.736 175.450 174.700 0.022 0.000 1.043 118 T CA -1.228 60.884 62.100 0.020 0.000 1.003 118 T CB 2.026 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 0.133 4.473 4.340 -0.001 0.000 0.235 119 R C -0.055 176.262 176.300 0.028 0.000 1.127 119 R CA 1.243 57.352 56.100 0.016 0.000 0.968 119 R CB -0.335 29.969 30.300 0.007 0.000 0.861 119 R HN 0.727 nan 8.270 nan 0.000 0.440 120 I N 1.312 121.900 120.570 0.030 0.000 2.418 120 I HA 0.388 4.558 4.170 -0.001 0.000 0.287 120 I C -2.416 173.749 176.117 0.079 0.000 1.008 120 I CA -2.689 58.647 61.300 0.060 0.000 1.104 120 I CB 1.902 39.922 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 -1.106 176.328 177.300 0.223 0.000 1.285 121 P CA -0.468 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 -1.002 119.506 120.400 0.180 0.000 2.760 122 D HA -0.168 4.471 4.640 -0.001 0.000 0.244 122 D C -0.484 176.018 176.300 0.336 0.000 1.123 122 D CA 0.902 55.026 54.000 0.207 0.000 0.719 122 D CB -1.345 39.537 40.800 0.137 0.000 1.045 122 D HN 0.384 nan 8.370 nan 0.000 0.426 123 I N -0.325 120.368 120.570 0.204 0.000 2.433 123 I HA 0.483 4.653 4.170 -0.001 0.000 0.292 123 I C -1.101 175.094 176.117 0.131 0.000 1.001 123 I CA -0.624 60.741 61.300 0.109 0.000 1.119 123 I CB 1.823 39.792 38.000 -0.052 0.000 1.289 123 I HN -0.162 nan 8.210 nan 0.000 0.438 124 D N 8.201 128.688 120.400 0.144 0.000 2.328 124 D HA 0.404 5.043 4.640 -0.001 0.000 0.243 124 D C -1.687 174.713 176.300 0.167 0.000 1.324 124 D CA -0.223 53.870 54.000 0.156 0.000 0.966 124 D CB 0.996 41.883 40.800 0.146 0.000 1.324 124 D HN 0.516 nan 8.370 nan 0.000 0.549 125 L N 0.433 121.773 121.223 0.196 0.000 2.393 125 L HA 0.760 5.099 4.340 -0.001 0.000 0.260 125 L C -1.152 175.873 176.870 0.257 0.000 1.002 125 L CA -0.890 54.076 54.840 0.210 0.000 0.818 125 L CB 1.804 43.981 42.059 0.197 0.000 1.369 125 L HN 0.095 nan 8.230 nan 0.000 0.412 126 I N 1.768 122.458 120.570 0.200 0.000 2.509 126 I HA 0.637 4.807 4.170 -0.001 0.000 0.293 126 I C -0.981 175.207 176.117 0.118 0.000 1.020 126 I CA -1.115 60.275 61.300 0.150 0.000 1.088 126 I CB 2.319 40.378 38.000 0.099 0.000 1.267 126 I HN 0.379 nan 8.210 nan 0.000 0.430 127 V N 6.944 126.932 119.914 0.123 0.000 2.376 127 V HA 0.435 4.554 4.120 -0.001 0.000 0.287 127 V C -0.082 176.004 176.094 -0.014 0.000 1.015 127 V CA -0.383 61.967 62.300 0.083 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 6.359 126.897 120.570 -0.052 0.000 2.321 128 I HA 0.586 4.755 4.170 -0.001 0.000 0.291 128 I C 0.289 176.380 176.117 -0.043 0.000 0.998 128 I CA -0.480 60.776 61.300 -0.074 0.000 1.227 128 I CB 1.301 39.266 38.000 -0.058 0.000 1.368 128 I HN 0.693 nan 8.210 nan 0.000 0.466 129 R N 4.933 125.382 120.500 -0.084 0.000 2.803 129 R HA 0.510 4.850 4.340 -0.001 0.000 0.276 129 R C -0.692 175.540 176.300 -0.112 0.000 0.978 129 R CA -0.820 55.222 56.100 -0.096 0.000 0.939 129 R CB 2.057 32.264 30.300 -0.156 0.000 1.179 129 R HN 0.385 nan 8.270 nan 0.000 0.472 130 E N 1.528 121.681 120.200 -0.078 0.000 2.313 130 E HA 0.078 4.428 4.350 -0.001 0.000 0.276 130 E C -0.462 176.055 176.600 -0.139 0.000 1.031 130 E CA -0.187 56.187 56.400 -0.045 0.000 0.857 130 E CB 1.135 30.859 29.700 0.040 0.000 1.040 130 E HN 0.638 nan 8.360 nan 0.000 0.408 131 N N 1.253 119.905 118.700 -0.080 0.000 2.415 131 N HA -0.067 4.672 4.740 -0.001 0.000 0.174 131 N C 1.344 176.855 175.510 0.001 0.000 1.048 131 N CA 1.095 54.091 53.050 -0.089 0.000 0.895 131 N CB 0.354 38.804 38.487 -0.061 0.000 1.036 131 N HN 0.541 nan 8.380 nan 0.000 0.449 132 T N -3.126 111.452 114.554 0.038 0.000 3.040 132 T HA 0.262 4.612 4.350 -0.001 0.000 0.250 132 T C 0.768 175.509 174.700 0.069 0.000 1.058 132 T CA 0.065 62.209 62.100 0.075 0.000 0.988 132 T CB 1.143 70.058 68.868 0.079 0.000 0.993 132 T HN 0.030 nan 8.240 nan 0.000 0.519 133 E N -0.503 119.719 120.200 0.036 0.000 2.475 133 E HA 0.538 4.888 4.350 -0.001 0.000 0.221 133 E C 0.777 177.377 176.600 -0.000 0.000 0.793 133 E CA -0.338 56.077 56.400 0.026 0.000 0.922 133 E CB 1.240 30.950 29.700 0.017 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.869 109.651 108.800 -0.030 0.000 2.550 134 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.277 134 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.277 134 G C 0.504 175.391 174.900 -0.022 0.000 1.190 134 G CA 0.582 45.630 45.100 -0.088 0.000 0.971 134 G HN 0.647 nan 8.290 nan 0.000 0.559 135 E N 0.285 120.472 120.200 -0.021 0.000 2.511 135 E HA 0.094 4.444 4.350 -0.001 0.000 0.196 135 E C 1.427 178.164 176.600 0.229 0.000 1.066 135 E CA 0.719 57.161 56.400 0.071 0.000 0.871 135 E CB 0.068 29.791 29.700 0.038 0.000 0.863 135 E HN 0.389 nan 8.360 nan 0.000 0.520 136 F N 2.132 122.030 119.950 -0.087 0.000 2.660 136 F HA 0.107 4.634 4.527 -0.001 0.000 0.302 136 F C 1.990 177.765 175.800 -0.043 0.000 1.103 136 F CA -0.363 57.600 58.000 -0.063 0.000 1.340 136 F CB 0.067 39.029 39.000 -0.063 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -1.012 114.755 115.700 0.112 0.000 2.489 137 S HA 0.123 4.593 4.470 -0.001 0.000 0.228 137 S C 1.827 176.441 174.600 0.023 0.000 0.995 137 S CA 0.488 58.724 58.200 0.060 0.000 0.934 137 S CB -0.615 62.610 63.200 0.042 0.000 0.771 137 S HN 0.480 nan 8.310 nan 0.000 0.522 138 G N 1.232 110.029 108.800 -0.004 0.000 2.338 138 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.296 138 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.296 138 G C -0.302 174.591 174.900 -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 0.511 121.735 121.223 0.001 0.000 2.298 139 L HA 0.675 5.015 4.340 -0.001 0.000 0.284 139 L C 0.333 177.210 176.870 0.013 0.000 1.013 139 L CA -0.616 54.237 54.840 0.022 0.000 0.824 139 L CB 1.236 43.318 42.059 0.039 0.000 1.221 139 L HN 0.584 nan 8.230 nan 0.000 0.418 140 E N 3.341 123.553 120.200 0.020 0.000 2.392 140 E HA 0.571 4.921 4.350 -0.001 0.000 0.279 140 E C -1.648 174.969 176.600 0.027 0.000 0.964 140 E CA -0.932 55.443 56.400 -0.041 0.000 0.777 140 E CB 2.525 32.179 29.700 -0.077 0.000 1.249 140 E HN 0.612 nan 8.360 nan 0.000 0.449 141 H N -0.160 118.902 119.070 -0.014 0.000 3.017 141 H HA 0.456 5.012 4.556 -0.001 0.000 0.346 141 H C -1.405 173.916 175.328 -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 1.531 121.814 120.200 0.139 0.000 2.141 142 E HA 0.235 4.585 4.350 -0.001 0.000 0.259 142 E C 0.314 176.996 176.600 0.136 0.000 0.883 142 E CA -0.327 56.119 56.400 0.077 0.000 0.744 142 E CB 1.277 30.996 29.700 0.032 0.000 1.150 142 E HN 0.686 nan 8.360 nan 0.000 0.420 143 S N 2.879 118.679 115.700 0.167 0.000 2.349 143 S HA -0.102 4.368 4.470 -0.001 0.000 0.216 143 S C 1.191 175.827 174.600 0.059 0.000 1.033 143 S CA 1.097 59.376 58.200 0.131 0.000 1.021 143 S CB -0.640 62.636 63.200 0.126 0.000 0.968 143 S HN 0.388 nan 8.310 nan 0.000 0.426 144 V N -1.099 118.841 119.914 0.042 0.000 2.994 144 V HA 0.625 4.744 4.120 -0.001 0.000 0.318 144 V C -2.946 173.158 176.094 0.018 0.000 1.085 144 V CA -3.143 59.171 62.300 0.024 0.000 0.998 144 V CB 0.984 32.817 31.823 0.017 0.000 1.063 144 V HN 0.186 nan 8.190 nan 0.000 0.447 145 P HA 0.220 nan 4.420 nan 0.000 0.264 145 P C 0.861 178.162 177.300 0.002 0.000 1.193 145 P CA 1.674 64.777 63.100 0.005 0.000 0.763 145 P CB 0.727 32.428 31.700 0.003 0.000 0.810 146 G N 1.706 110.505 108.800 -0.002 0.000 2.195 146 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.246 146 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.246 146 G C -0.176 174.720 174.900 -0.008 0.000 0.984 146 G CA -0.078 45.018 45.100 -0.006 0.000 0.633 146 G HN 0.550 nan 8.290 nan 0.000 0.525 147 V N 1.146 121.057 119.914 -0.005 0.000 2.378 147 V HA 0.687 4.807 4.120 -0.001 0.000 0.288 147 V C 0.050 176.130 176.094 -0.023 0.000 1.016 147 V CA -0.793 61.501 62.300 -0.009 0.000 0.840 147 V CB 1.792 33.616 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 4.619 4.120 -0.001 0.000 0.302 148 V C -0.274 175.731 176.094 -0.149 0.000 1.035 148 V CA -0.633 61.609 62.300 -0.096 0.000 0.873 148 V CB 2.152 33.928 31.823 -0.078 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.995 122.013 120.200 -0.303 0.000 2.176 149 E HA 0.493 4.843 4.350 -0.001 0.000 0.267 149 E C -0.804 175.594 176.600 -0.337 0.000 0.893 149 E CA -0.296 55.906 56.400 -0.330 0.000 0.761 149 E CB 2.019 31.477 29.700 -0.404 0.000 1.133 149 E HN 0.606 nan 8.360 nan 0.000 0.409 150 S N 4.262 119.858 115.700 -0.172 0.000 2.433 150 S HA 0.401 4.871 4.470 -0.001 0.000 0.310 150 S C -0.571 173.988 174.600 -0.067 0.000 1.097 150 S CA -0.726 57.406 58.200 -0.113 0.000 1.103 150 S CB 0.187 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 5.084 126.285 121.223 -0.036 0.000 2.290 151 L HA 0.509 4.848 4.340 -0.001 0.000 0.284 151 L C 0.373 177.245 176.870 0.004 0.000 1.078 151 L CA -0.405 54.436 54.840 0.002 0.000 0.815 151 L CB 0.865 42.948 42.059 0.040 0.000 1.162 151 L HN 0.588 nan 8.230 nan 0.000 0.435 152 K N 3.750 124.153 120.400 0.005 0.000 2.334 152 K HA 0.479 4.799 4.320 -0.001 0.000 0.265 152 K C -1.182 175.423 176.600 0.007 0.000 1.039 152 K CA -0.552 55.735 56.287 0.001 0.000 0.920 152 K CB 1.334 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 5.587 125.508 119.914 0.012 0.000 2.509 153 V HA 0.393 4.513 4.120 -0.001 0.000 0.284 153 V C 0.059 176.163 176.094 0.017 0.000 1.047 153 V CA -0.426 61.885 62.300 0.019 0.000 0.952 153 V CB 1.427 33.264 31.823 0.023 0.000 0.988 153 V HN 0.809 nan 8.190 nan 0.000 0.469 154 M N 4.657 124.275 119.600 0.029 0.000 2.213 154 M HA 0.402 4.882 4.480 -0.001 0.000 0.286 154 M C -0.466 175.864 176.300 0.049 0.000 1.008 154 M CA -0.278 55.051 55.300 0.048 0.000 0.937 154 M CB 1.954 34.594 32.600 0.066 0.000 1.600 154 M HN 0.809 nan 8.290 nan 0.000 0.450 155 T N -0.912 113.669 114.554 0.046 0.000 2.876 155 T HA 0.516 4.866 4.350 -0.001 0.000 0.289 155 T C 0.825 175.540 174.700 0.025 0.000 1.014 155 T CA -0.840 61.278 62.100 0.030 0.000 0.986 155 T CB 2.628 71.506 68.868 0.017 0.000 1.021 155 T HN 0.856 nan 8.240 nan 0.000 0.458 156 R N 2.081 122.591 120.500 0.018 0.000 2.096 156 R HA -0.055 4.285 4.340 -0.001 0.000 0.240 156 R C -1.103 175.192 176.300 -0.008 0.000 1.139 156 R CA 1.863 57.967 56.100 0.007 0.000 0.952 156 R CB -1.638 28.666 30.300 0.007 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 0.541 177.803 177.300 -0.063 0.000 1.163 157 P CA 1.632 64.712 63.100 -0.033 0.000 0.883 157 P CB -0.082 31.601 31.700 -0.029 0.000 0.788 158 K N -1.226 119.138 120.400 -0.060 0.000 2.209 158 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 158 K C 1.867 178.427 176.600 -0.066 0.000 1.048 158 K CA 1.517 57.748 56.287 -0.093 0.000 0.940 158 K CB -0.484 31.990 32.500 -0.044 0.000 0.729 158 K HN 0.172 nan 8.250 nan 0.000 0.451 159 T N 0.424 114.965 114.554 -0.022 0.000 2.937 159 T HA -0.042 4.308 4.350 -0.001 0.000 0.260 159 T C 1.447 176.111 174.700 -0.060 0.000 1.051 159 T CA 0.754 62.843 62.100 -0.019 0.000 1.141 159 T CB 0.046 68.916 68.868 0.004 0.000 0.879 159 T HN 0.256 nan 8.240 nan 0.000 0.459 160 E N 0.961 121.137 120.200 -0.039 0.000 2.110 160 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 160 E C 2.388 178.993 176.600 0.008 0.000 0.988 160 E CA 0.723 57.116 56.400 -0.011 0.000 0.804 160 E CB -0.014 29.687 29.700 0.001 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.535 121.006 120.500 -0.049 0.000 2.082 161 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 161 R C 2.379 178.720 176.300 0.068 0.000 1.136 161 R CA 1.586 57.637 56.100 -0.083 0.000 0.935 161 R CB -0.338 29.728 30.300 -0.391 0.000 0.842 161 R HN 0.141 nan 8.270 nan 0.000 0.430 162 I N 0.839 121.443 120.570 0.056 0.000 2.286 162 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 162 I C 2.060 178.262 176.117 0.142 0.000 1.115 162 I CA 1.567 62.981 61.300 0.190 0.000 1.392 162 I CB -0.299 37.783 38.000 0.138 0.000 1.065 162 I HN 0.321 nan 8.210 nan 0.000 0.418 163 A N 0.719 123.559 122.820 0.033 0.000 1.883 163 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 163 A C 2.468 180.125 177.584 0.123 0.000 1.186 163 A CA 1.959 53.999 52.037 0.005 0.000 0.624 163 A CB -0.675 18.339 19.000 0.022 0.000 0.822 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 R N -2.050 118.560 120.500 0.185 0.000 2.075 164 R HA -0.078 4.262 4.340 -0.001 0.000 0.232 164 R C 2.081 178.475 176.300 0.157 0.000 1.126 164 R CA 1.399 57.616 56.100 0.195 0.000 0.963 164 R CB -0.631 29.825 30.300 0.259 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.966 121.977 119.950 0.103 0.000 2.091 165 F HA -0.293 4.233 4.527 -0.001 0.000 0.299 165 F C 2.343 178.162 175.800 0.031 0.000 1.103 165 F CA 1.701 59.764 58.000 0.104 0.000 1.228 165 F CB -0.288 38.808 39.000 0.161 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.119 123.013 122.820 0.123 0.000 1.877 166 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 166 A C 2.061 179.488 177.584 -0.262 0.000 1.186 166 A CA 1.861 53.827 52.037 -0.118 0.000 0.620 166 A CB -1.493 17.345 19.000 -0.271 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.625 120.422 119.950 -0.255 0.000 2.113 167 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 167 F C 2.192 177.801 175.800 -0.320 0.000 1.103 167 F CA 1.522 59.247 58.000 -0.460 0.000 1.248 167 F CB -0.684 37.587 39.000 -1.215 0.000 0.999 167 F HN 0.186 nan 8.300 nan 0.000 0.475 168 D N -0.209 120.129 120.400 -0.103 0.000 2.133 168 D HA -0.262 4.377 4.640 -0.001 0.000 0.192 168 D C 2.132 178.397 176.300 -0.058 0.000 1.001 168 D CA 1.439 55.454 54.000 0.025 0.000 0.844 168 D CB -0.829 39.976 40.800 0.009 0.000 0.944 168 D HN 0.238 nan 8.370 nan 0.000 0.447 169 F N 1.321 121.079 119.950 -0.320 0.000 2.102 169 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 169 F C 2.249 178.054 175.800 0.008 0.000 1.105 169 F CA 1.712 59.570 58.000 -0.237 0.000 1.239 169 F CB -0.235 38.498 39.000 -0.445 0.000 0.991 169 F HN -0.053 nan 8.300 nan 0.000 0.474 170 A N -0.184 122.771 122.820 0.225 0.000 1.933 170 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 170 A C 2.291 179.932 177.584 0.094 0.000 1.175 170 A CA 1.763 53.915 52.037 0.193 0.000 0.628 170 A CB -0.744 18.358 19.000 0.171 0.000 0.814 170 A HN 0.452 nan 8.150 nan 0.000 0.444 171 K N -0.195 120.248 120.400 0.071 0.000 2.025 171 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 171 K C 2.208 178.759 176.600 -0.081 0.000 1.049 171 K CA 1.644 57.957 56.287 0.045 0.000 0.933 171 K CB -0.170 32.397 32.500 0.112 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.299 119.974 120.400 -0.212 0.000 2.103 172 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 172 K C 0.555 176.786 176.600 -0.616 0.000 1.048 172 K CA 1.501 57.509 56.287 -0.466 0.000 0.930 172 K CB -0.005 32.079 32.500 -0.693 0.000 0.716 172 K HN 0.195 nan 8.250 nan 0.000 0.444 173 Y N 1.414 121.544 120.300 -0.283 0.000 2.756 173 Y HA 0.257 4.807 4.550 -0.000 0.000 0.300 173 Y C -0.479 175.358 175.900 -0.105 0.000 1.113 173 Y CA -0.776 57.179 58.100 -0.241 0.000 1.291 173 Y CB 0.065 38.276 38.460 -0.414 0.000 1.175 173 Y HN 0.066 nan 8.280 nan 0.000 0.534 174 N N 2.154 120.860 118.700 0.011 0.000 2.678 174 N HA -0.207 4.533 4.740 -0.001 0.000 0.268 174 N C -0.805 174.754 175.510 0.082 0.000 1.010 174 N CA 0.627 53.701 53.050 0.040 0.000 0.784 174 N CB -0.386 38.117 38.487 0.026 0.000 0.905 174 N HN 0.288 nan 8.380 nan 0.000 0.552 175 R N 1.109 121.673 120.500 0.107 0.000 2.346 175 R HA 0.213 4.552 4.340 -0.001 0.000 0.311 175 R C 1.222 177.597 176.300 0.125 0.000 0.983 175 R CA -0.646 55.533 56.100 0.131 0.000 0.880 175 R CB 1.595 32.000 30.300 0.175 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.280 120.750 120.400 0.117 0.000 2.262 176 K HA 0.183 4.503 4.320 -0.001 0.000 0.200 176 K C -0.256 176.423 176.600 0.131 0.000 1.049 176 K CA 0.843 57.197 56.287 0.112 0.000 0.979 176 K CB 0.614 33.167 32.500 0.089 0.000 0.773 176 K HN 0.421 nan 8.250 nan 0.000 0.474 177 S N -0.364 115.419 115.700 0.138 0.000 2.500 177 S HA 0.579 5.049 4.470 -0.001 0.000 0.301 177 S C -1.392 173.295 174.600 0.145 0.000 1.092 177 S CA -0.878 57.411 58.200 0.148 0.000 1.030 177 S CB 2.429 65.713 63.200 0.140 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.853 122.856 119.914 0.148 0.000 2.483 178 V HA 0.566 4.686 4.120 -0.001 0.000 0.297 178 V C -0.531 175.614 176.094 0.084 0.000 1.027 178 V CA -0.449 61.884 62.300 0.056 0.000 0.855 178 V CB 2.086 33.834 31.823 -0.125 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.025 118.621 114.554 0.070 0.000 2.824 179 T HA 0.694 5.043 4.350 -0.001 0.000 0.282 179 T C -0.062 174.695 174.700 0.094 0.000 0.993 179 T CA -0.352 61.816 62.100 0.114 0.000 0.967 179 T CB 1.726 70.692 68.868 0.164 0.000 0.960 179 T HN 0.859 nan 8.240 nan 0.000 0.441 180 A N 3.104 126.015 122.820 0.151 0.000 2.276 180 A HA 0.653 4.973 4.320 -0.001 0.000 0.300 180 A C 0.015 177.792 177.584 0.321 0.000 1.235 180 A CA -0.543 51.641 52.037 0.246 0.000 0.867 180 A CB 0.214 19.350 19.000 0.227 0.000 1.137 180 A HN 0.706 nan 8.150 nan 0.000 0.527 181 V N 4.604 124.684 119.914 0.275 0.000 2.465 181 V HA 0.567 4.687 4.120 -0.001 0.000 0.279 181 V C 0.107 176.331 176.094 0.217 0.000 1.045 181 V CA 0.043 62.423 62.300 0.132 0.000 0.938 181 V CB 0.533 32.352 31.823 -0.006 0.000 0.986 181 V HN 1.219 nan 8.190 nan 0.000 0.467 182 H N 2.743 121.796 119.070 -0.027 0.000 2.918 182 H HA 0.734 5.289 4.556 -0.000 0.000 0.303 182 H C -0.784 174.463 175.328 -0.135 0.000 1.380 182 H CA -1.154 54.909 56.048 0.025 0.000 1.134 182 H CB 1.623 31.477 29.762 0.153 0.000 1.842 182 H HN 0.262 nan 8.280 nan 0.000 0.533 183 K N -0.032 120.403 120.400 0.059 0.000 3.165 183 K HA 0.553 4.873 4.320 -0.001 0.000 0.206 183 K C 0.290 176.993 176.600 0.171 0.000 1.123 183 K CA 0.306 56.572 56.287 -0.035 0.000 0.978 183 K CB 0.168 32.637 32.500 -0.051 0.000 0.749 183 K HN 0.683 nan 8.250 nan 0.000 0.454 184 A N 0.665 123.765 122.820 0.467 0.000 2.168 184 A HA -0.108 4.211 4.320 -0.001 0.000 0.215 184 A C 1.381 179.071 177.584 0.177 0.000 1.152 184 A CA 1.216 53.435 52.037 0.304 0.000 0.716 184 A CB -0.519 18.606 19.000 0.209 0.000 0.794 184 A HN 0.607 nan 8.150 nan 0.000 0.465 185 N N -0.163 118.629 118.700 0.153 0.000 2.494 185 N HA 0.011 4.751 4.740 -0.001 0.000 0.182 185 N C 1.083 176.628 175.510 0.059 0.000 1.076 185 N CA 1.081 54.184 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 4.359 4.170 -0.001 0.000 0.296 186 I C 0.381 176.529 176.117 0.051 0.000 1.210 186 I CA 0.195 61.521 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 0.251 4.731 4.480 -0.001 0.000 0.296 187 M C 0.603 176.950 176.300 0.079 0.000 1.314 187 M CA -0.037 55.305 55.300 0.070 0.000 1.383 187 M CB 0.465 33.113 32.600 0.081 0.000 1.128 187 M HN 0.008 nan 8.290 nan 0.000 0.544 188 K N 0.277 120.715 120.400 0.064 0.000 2.211 188 K HA -0.091 4.229 4.320 -0.001 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 0.062 0.000 0.945 188 K CB 0.164 32.692 32.500 0.048 0.000 0.732 188 K HN 0.381 nan 8.250 nan 0.000 0.451 189 L N -0.184 121.071 121.223 0.054 0.000 2.121 189 L HA 0.073 4.413 4.340 -0.001 0.000 0.200 189 L C 2.329 179.237 176.870 0.064 0.000 1.077 189 L CA 1.710 56.580 54.840 0.051 0.000 0.766 189 L CB -1.319 40.764 42.059 0.041 0.000 0.931 189 L HN 0.195 nan 8.230 nan 0.000 0.452 190 G N -0.546 108.293 108.800 0.065 0.000 2.604 190 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 190 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 190 G C 1.148 176.111 174.900 0.106 0.000 1.265 190 G CA 0.973 46.114 45.100 0.070 0.000 0.804 190 G HN 0.333 nan 8.290 nan 0.000 0.579 191 D N 0.450 120.922 120.400 0.119 0.000 2.219 191 D HA 0.027 4.666 4.640 -0.001 0.000 0.205 191 D C 2.547 178.957 176.300 0.183 0.000 0.970 191 D CA 1.017 55.124 54.000 0.178 0.000 0.851 191 D CB -0.620 40.317 40.800 0.228 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.040 109.912 108.800 0.120 0.000 2.480 192 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.216 192 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.216 192 G C 1.572 176.514 174.900 0.069 0.000 1.200 192 G CA 0.848 45.988 45.100 0.067 0.000 0.782 192 G HN 0.304 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 -0.047 4.293 4.340 -0.001 0.000 0.212 193 L C 2.499 179.429 176.870 0.100 0.000 1.073 193 L CA 2.103 56.991 54.840 0.080 0.000 0.753 193 L CB -0.637 41.471 42.059 0.082 0.000 0.890 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 F N 0.502 120.458 119.950 0.010 0.000 2.069 194 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 194 F C 2.830 178.631 175.800 0.001 0.000 1.113 194 F CA 2.279 60.289 58.000 0.016 0.000 1.214 194 F CB -0.335 38.689 39.000 0.039 0.000 0.978 194 F HN 0.122 nan 8.300 nan 0.000 0.474 195 R N 0.421 121.019 120.500 0.164 0.000 2.096 195 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 195 R C 1.982 178.241 176.300 -0.068 0.000 1.127 195 R CA 1.892 57.975 56.100 -0.029 0.000 0.968 195 R CB -0.401 29.707 30.300 -0.320 0.000 0.861 195 R HN 0.323 nan 8.270 nan 0.000 0.440 196 N N 1.036 119.710 118.700 -0.044 0.000 2.047 196 N HA -0.138 4.602 4.740 -0.001 0.000 0.193 196 N C 1.994 177.484 175.510 -0.034 0.000 1.055 196 N CA 1.753 54.785 53.050 -0.030 0.000 0.847 196 N CB -0.466 38.014 38.487 -0.012 0.000 1.038 196 N HN 0.225 nan 8.380 nan 0.000 0.427 197 I N 1.736 122.277 120.570 -0.047 0.000 2.229 197 I HA -0.289 3.881 4.170 -0.001 0.000 0.250 197 I C 2.033 178.120 176.117 -0.050 0.000 1.096 197 I CA 1.032 62.301 61.300 -0.053 0.000 1.358 197 I CB -0.354 37.602 38.000 -0.073 0.000 1.047 197 I HN 0.120 nan 8.210 nan 0.000 0.422 198 I N 0.786 121.288 120.570 -0.112 0.000 2.110 198 I HA -0.237 3.932 4.170 -0.001 0.000 0.236 198 I C 2.960 179.158 176.117 0.135 0.000 1.068 198 I CA 2.342 63.632 61.300 -0.016 0.000 1.333 198 I CB -1.600 36.307 38.000 -0.156 0.000 1.054 198 I HN 0.395 nan 8.210 nan 0.000 0.402 199 T N -0.980 113.617 114.554 0.073 0.000 2.788 199 T HA -0.252 4.098 4.350 -0.001 0.000 0.268 199 T C 1.727 176.451 174.700 0.039 0.000 1.044 199 T CA 1.645 63.797 62.100 0.086 0.000 1.139 199 T CB -0.568 68.331 68.868 0.052 0.000 0.867 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 E N 1.537 121.748 120.200 0.019 0.000 2.085 200 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 200 E C 2.054 178.650 176.600 -0.007 0.000 0.994 200 E CA 1.591 57.992 56.400 0.003 0.000 0.801 200 E CB -0.297 29.403 29.700 0.000 0.000 0.743 200 E HN 0.868 nan 8.360 nan 0.000 0.453 201 I N -2.533 118.042 120.570 0.007 0.000 3.904 201 I HA 0.357 4.527 4.170 -0.001 0.000 0.333 201 I C 1.277 177.314 176.117 -0.133 0.000 1.361 201 I CA 0.399 61.699 61.300 -0.001 0.000 1.116 201 I CB 0.377 38.417 38.000 0.068 0.000 1.028 201 I HN 0.049 nan 8.210 nan 0.000 0.398 202 G N 0.432 109.076 108.800 -0.259 0.000 3.020 202 G HA2 0.124 4.084 3.960 -0.001 0.000 0.217 202 G HA3 0.124 4.084 3.960 -0.001 0.000 0.217 202 G C 1.214 175.955 174.900 -0.266 0.000 1.144 202 G CA 0.057 44.753 45.100 -0.673 0.000 0.760 202 G HN 0.464 nan 8.290 nan 0.000 0.548 203 Q N 0.073 119.798 119.800 -0.125 0.000 2.387 203 Q HA 0.092 4.431 4.340 -0.001 0.000 0.212 203 Q C 2.126 178.086 176.000 -0.067 0.000 0.925 203 Q CA 0.605 56.367 55.803 -0.068 0.000 0.901 203 Q CB 0.190 28.909 28.738 -0.031 0.000 1.020 203 Q HN 0.474 nan 8.270 nan 0.000 0.545 204 K N 0.411 120.771 120.400 -0.067 0.000 2.361 204 K HA 0.160 4.480 4.320 -0.001 0.000 0.194 204 K C 0.045 176.584 176.600 -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 -0.046 0.000 0.842 204 K HN 0.088 nan 8.250 nan 0.000 0.526 205 E N 0.218 120.341 120.200 -0.128 0.000 2.392 205 E HA 0.256 4.605 4.350 -0.001 0.000 0.269 205 E C -1.093 175.362 176.600 -0.240 0.000 0.924 205 E CA -1.387 54.846 56.400 -0.277 0.000 0.784 205 E CB 0.788 30.286 29.700 -0.336 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.932 118.256 120.300 -0.188 0.000 3.037 206 Y HA -0.158 4.392 4.550 -0.000 0.000 0.204 206 Y C -2.003 173.779 175.900 -0.197 0.000 1.275 206 Y CA -0.005 57.968 58.100 -0.213 0.000 1.066 206 Y CB -1.814 36.409 38.460 -0.396 0.000 1.305 206 Y HN 0.534 nan 8.280 nan 0.000 0.499 207 P HA -0.052 nan 4.420 nan 0.000 0.229 207 P C 1.135 178.437 177.300 0.005 0.000 1.160 207 P CA 1.214 64.294 63.100 -0.033 0.000 0.777 207 P CB 0.342 32.015 31.700 -0.044 0.000 0.814 208 D N -0.649 119.765 120.400 0.023 0.000 2.312 208 D HA 0.022 4.662 4.640 -0.001 0.000 0.211 208 D C 0.894 177.238 176.300 0.073 0.000 0.964 208 D CA 0.666 54.691 54.000 0.042 0.000 0.877 208 D CB 0.070 40.894 40.800 0.040 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.184 121.814 120.570 0.100 0.000 2.437 209 I HA 0.113 4.282 4.170 -0.001 0.000 0.298 209 I C -0.047 176.157 176.117 0.145 0.000 0.984 209 I CA -0.768 60.623 61.300 0.152 0.000 1.214 209 I CB 1.404 39.560 38.000 0.259 0.000 1.365 209 I HN -0.376 nan 8.210 nan 0.000 0.469 210 D N 5.563 126.054 120.400 0.153 0.000 2.352 210 D HA 0.232 4.872 4.640 -0.001 0.000 0.245 210 D C -0.250 176.162 176.300 0.187 0.000 1.224 210 D CA 0.014 54.097 54.000 0.138 0.000 0.879 210 D CB 1.349 42.216 40.800 0.113 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.948 121.974 119.914 0.187 0.000 2.567 211 V HA 0.623 4.743 4.120 -0.001 0.000 0.289 211 V C 0.569 176.760 176.094 0.162 0.000 1.049 211 V CA -0.492 61.946 62.300 0.230 0.000 0.969 211 V CB 1.431 33.406 31.823 0.253 0.000 0.995 211 V HN 0.672 nan 8.190 nan 0.000 0.471 212 S N 2.193 117.992 115.700 0.164 0.000 2.615 212 S HA 0.759 5.229 4.470 -0.001 0.000 0.269 212 S C -0.848 173.849 174.600 0.161 0.000 1.161 212 S CA -0.886 57.402 58.200 0.146 0.000 0.817 212 S CB 1.862 65.149 63.200 0.145 0.000 1.131 212 S HN 0.648 nan 8.310 nan 0.000 0.467 213 S N 0.268 116.073 115.700 0.174 0.000 2.648 213 S HA 0.875 5.345 4.470 -0.001 0.000 0.305 213 S C -0.910 173.838 174.600 0.246 0.000 1.094 213 S CA -0.793 57.555 58.200 0.246 0.000 0.983 213 S CB 1.417 64.773 63.200 0.260 0.000 1.101 213 S HN 0.906 nan 8.310 nan 0.000 0.514 214 I N 0.948 121.663 120.570 0.242 0.000 2.787 214 I HA 0.400 4.570 4.170 -0.001 0.000 0.294 214 I C -1.737 174.246 176.117 -0.223 0.000 1.365 214 I CA -0.936 60.404 61.300 0.067 0.000 1.029 214 I CB 1.148 39.209 38.000 0.102 0.000 1.313 214 I HN 0.627 nan 8.210 nan 0.000 0.431 215 I N 7.449 127.836 120.570 -0.305 0.000 2.496 215 I HA 0.077 4.247 4.170 -0.001 0.000 0.285 215 I C 1.351 177.248 176.117 -0.366 0.000 1.080 215 I CA -0.088 60.914 61.300 -0.495 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 6.249 125.872 119.914 -0.486 0.000 2.324 216 V HA -0.310 3.809 4.120 -0.001 0.000 0.250 216 V C 2.135 178.041 176.094 -0.313 0.000 1.060 216 V CA 2.817 64.824 62.300 -0.487 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 -0.585 119.660 120.400 -0.258 0.000 2.097 217 D HA -0.255 4.385 4.640 -0.001 0.000 0.197 217 D C 2.062 178.296 176.300 -0.109 0.000 0.984 217 D CA 1.956 55.860 54.000 -0.159 0.000 0.826 217 D CB -1.210 39.514 40.800 -0.126 0.000 0.973 217 D HN 0.648 nan 8.370 nan 0.000 0.460 218 N N 0.928 119.568 118.700 -0.101 0.000 2.244 218 N HA -0.123 4.617 4.740 -0.001 0.000 0.183 218 N C 1.907 177.415 175.510 -0.005 0.000 1.016 218 N CA 1.223 54.247 53.050 -0.044 0.000 0.866 218 N CB -0.015 38.452 38.487 -0.034 0.000 0.980 218 N HN 0.223 nan 8.380 nan 0.000 0.430 219 A N 0.567 123.355 122.820 -0.053 0.000 1.902 219 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 219 A C 2.421 179.971 177.584 -0.057 0.000 1.181 219 A CA 1.687 53.693 52.037 -0.051 0.000 0.623 219 A CB -0.751 18.124 19.000 -0.210 0.000 0.818 219 A HN 0.387 nan 8.150 nan 0.000 0.443 220 S N -0.911 114.732 115.700 -0.094 0.000 2.400 220 S HA -0.175 4.295 4.470 -0.001 0.000 0.232 220 S C 1.995 176.580 174.600 -0.025 0.000 1.025 220 S CA 1.659 59.813 58.200 -0.078 0.000 0.993 220 S CB -0.336 62.812 63.200 -0.087 0.000 0.808 220 S HN 0.645 nan 8.310 nan 0.000 0.478 221 M N 0.655 120.252 119.600 -0.005 0.000 2.160 221 M HA -0.096 4.384 4.480 -0.001 0.000 0.264 221 M C 2.139 178.468 176.300 0.049 0.000 1.073 221 M CA 1.358 56.665 55.300 0.011 0.000 1.142 221 M CB -0.110 32.492 32.600 0.003 0.000 1.358 221 M HN 0.124 nan 8.290 nan 0.000 0.422 222 Q N 0.365 120.231 119.800 0.109 0.000 2.084 222 Q HA -0.060 4.280 4.340 -0.001 0.000 0.202 222 Q C 1.981 178.107 176.000 0.211 0.000 0.978 222 Q CA 2.273 58.167 55.803 0.151 0.000 0.844 222 Q CB -0.509 28.358 28.738 0.215 0.000 0.898 222 Q HN 0.662 nan 8.270 nan 0.000 0.426 223 A N -0.634 122.353 122.820 0.277 0.000 1.940 223 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 223 A C 2.241 179.856 177.584 0.052 0.000 1.176 223 A CA 1.722 53.872 52.037 0.188 0.000 0.631 223 A CB -0.707 18.292 19.000 -0.001 0.000 0.814 223 A HN 0.266 nan 8.150 nan 0.000 0.446 224 V N -1.219 118.708 119.914 0.021 0.000 2.649 224 V HA -0.023 4.097 4.120 -0.001 0.000 0.248 224 V C 2.758 178.851 176.094 -0.001 0.000 1.054 224 V CA 1.719 64.014 62.300 -0.008 0.000 1.073 224 V CB -0.222 31.592 31.823 -0.016 0.000 0.699 224 V HN 0.622 nan 8.190 nan 0.000 0.463 225 A N -0.916 121.911 122.820 0.012 0.000 1.973 225 A HA 0.167 4.487 4.320 -0.001 0.000 0.210 225 A C 1.281 178.870 177.584 0.008 0.000 1.200 225 A CA 0.479 52.521 52.037 0.008 0.000 0.707 225 A CB 0.210 19.215 19.000 0.008 0.000 0.862 225 A HN 0.429 nan 8.150 nan 0.000 0.461 226 K N -0.434 119.968 120.400 0.004 0.000 3.050 226 K HA 0.247 4.567 4.320 -0.001 0.000 0.185 226 K C -2.597 173.967 176.600 -0.059 0.000 1.147 226 K CA -1.188 55.091 56.287 -0.013 0.000 0.916 226 K CB 1.768 34.248 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 0.493 177.741 177.300 -0.087 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 -0.053 119.006 119.070 -0.018 0.000 2.521 228 H HA -0.082 4.473 4.556 -0.001 0.000 0.286 228 H C 2.128 177.411 175.328 -0.075 0.000 1.034 228 H CA 0.991 57.030 56.048 -0.014 0.000 1.278 228 H CB -0.309 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 0.403 120.118 119.800 -0.142 0.000 2.436 229 Q HA -0.053 4.287 4.340 -0.001 0.000 0.209 229 Q C -0.356 175.447 176.000 -0.329 0.000 0.965 229 Q CA 0.503 56.127 55.803 -0.298 0.000 0.910 229 Q CB 0.136 28.577 28.738 -0.495 0.000 0.980 229 Q HN 0.351 nan 8.270 nan 0.000 0.491 230 F N 0.551 120.532 119.950 0.052 0.000 2.397 230 F HA 0.268 4.795 4.527 -0.001 0.000 0.331 230 F C 0.874 176.714 175.800 0.067 0.000 1.090 230 F CA -0.958 57.071 58.000 0.048 0.000 1.065 230 F CB 1.494 40.508 39.000 0.024 0.000 1.184 230 F HN -0.058 nan 8.300 nan 0.000 0.499 231 D N 0.620 121.193 120.400 0.289 0.000 3.203 231 D HA 0.155 4.795 4.640 -0.001 0.000 0.249 231 D C -0.687 175.720 176.300 0.178 0.000 1.522 231 D CA 0.800 54.920 54.000 0.200 0.000 1.248 231 D CB 0.662 41.562 40.800 0.166 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.331 122.335 119.914 0.149 0.000 2.604 232 V HA 0.450 4.569 4.120 -0.001 0.000 0.305 232 V C -0.415 175.707 176.094 0.048 0.000 1.043 232 V CA -0.711 61.645 62.300 0.094 0.000 0.888 232 V CB 2.148 34.017 31.823 0.077 0.000 0.995 232 V HN 0.170 nan 8.190 nan 0.000 0.429 233 L N 5.118 126.344 121.223 0.005 0.000 2.333 233 L HA 0.663 5.003 4.340 -0.001 0.000 0.280 233 L C -0.822 176.039 176.870 -0.015 0.000 1.004 233 L CA -0.841 53.980 54.840 -0.032 0.000 0.820 233 L CB 2.028 44.017 42.059 -0.116 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.337 121.263 119.914 0.018 0.000 2.398 234 V HA 0.699 4.819 4.120 -0.001 0.000 0.286 234 V C 0.271 176.509 176.094 0.240 0.000 1.026 234 V CA -0.416 61.933 62.300 0.082 0.000 0.868 234 V CB 1.439 33.275 31.823 0.023 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.020 117.694 114.554 0.201 0.000 2.883 235 T HA 0.697 5.047 4.350 -0.001 0.000 0.301 235 T C -3.174 171.442 174.700 -0.140 0.000 1.158 235 T CA -2.217 59.917 62.100 0.057 0.000 1.007 235 T CB 2.666 71.535 68.868 0.002 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.200 nan 4.420 nan 0.000 0.274 236 P C 1.276 178.270 177.300 -0.510 0.000 1.256 236 P CA -0.341 62.408 63.100 -0.585 0.000 0.795 236 P CB 0.414 31.595 31.700 -0.866 0.000 1.038 237 S N 0.070 115.461 115.700 -0.516 0.000 2.393 237 S HA -0.313 4.157 4.470 -0.001 0.000 0.234 237 S C 1.776 175.950 174.600 -0.711 0.000 1.064 237 S CA 1.947 59.690 58.200 -0.762 0.000 1.088 237 S CB -1.257 61.303 63.200 -1.067 0.000 0.939 237 S HN 0.340 nan 8.310 nan 0.000 0.448 238 M N 1.255 120.533 119.600 -0.538 0.000 2.073 238 M HA 0.097 4.577 4.480 -0.001 0.000 0.259 238 M C 1.818 178.037 176.300 -0.135 0.000 1.079 238 M CA 1.328 56.465 55.300 -0.270 0.000 1.131 238 M CB -1.161 31.296 32.600 -0.239 0.000 1.316 238 M HN 0.309 nan 8.290 nan 0.000 0.415 239 Y N -0.100 120.100 120.300 -0.165 0.000 2.365 239 Y HA -0.009 4.541 4.550 -0.001 0.000 0.287 239 Y C 2.401 178.213 175.900 -0.147 0.000 1.162 239 Y CA 0.938 58.947 58.100 -0.152 0.000 1.260 239 Y CB -2.159 36.195 38.460 -0.177 0.000 0.976 239 Y HN 0.389 nan 8.280 nan 0.000 0.548 240 G N -1.343 107.421 108.800 -0.060 0.000 2.430 240 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.216 240 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.216 240 G C 1.770 176.638 174.900 -0.054 0.000 1.146 240 G CA 1.099 46.154 45.100 -0.075 0.000 0.793 240 G HN 0.341 nan 8.290 nan 0.000 0.537 241 T N 1.270 115.783 114.554 -0.067 0.000 2.788 241 T HA -0.003 4.347 4.350 -0.001 0.000 0.268 241 T C 2.334 177.036 174.700 0.003 0.000 1.044 241 T CA 0.725 62.817 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 0.425 120.998 120.570 0.004 0.000 2.235 242 I HA -0.052 4.118 4.170 -0.001 0.000 0.241 242 I C 2.246 178.328 176.117 -0.057 0.000 1.085 242 I CA 1.083 62.379 61.300 -0.007 0.000 1.378 242 I CB -0.326 37.681 38.000 0.011 0.000 1.076 242 I HN 0.176 nan 8.210 nan 0.000 0.415 243 L N 0.592 121.768 121.223 -0.079 0.000 2.083 243 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 243 L C 2.688 179.430 176.870 -0.213 0.000 1.083 243 L CA 1.382 56.130 54.840 -0.154 0.000 0.752 243 L CB -1.199 40.760 42.059 -0.166 0.000 0.899 243 L HN 0.334 nan 8.230 nan 0.000 0.433 244 G N 0.394 109.130 108.800 -0.108 0.000 2.514 244 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.217 244 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.217 244 G C 1.376 176.185 174.900 -0.152 0.000 1.198 244 G CA 0.943 46.019 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 -0.046 0.000 2.223 245 N HA -0.029 4.710 4.740 -0.001 0.000 0.185 245 N C 2.277 177.724 175.510 -0.104 0.000 1.016 245 N CA 0.694 53.741 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 0.379 nan 8.380 nan 0.000 0.429 246 I N 0.655 121.127 120.570 -0.164 0.000 2.163 246 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 246 I C 2.427 178.370 176.117 -0.291 0.000 1.085 246 I CA 1.442 62.632 61.300 -0.183 0.000 1.347 246 I CB -0.666 37.232 38.000 -0.170 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.260 108.708 108.800 -0.587 0.000 2.422 247 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 247 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 247 G C 1.864 176.409 174.900 -0.592 0.000 1.146 247 G CA 0.791 45.327 45.100 -0.939 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.363 123.964 122.820 -0.365 0.000 1.865 248 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 248 A C 2.848 180.461 177.584 0.047 0.000 1.191 248 A CA 2.496 54.613 52.037 0.134 0.000 0.623 248 A CB -0.949 18.178 19.000 0.212 0.000 0.826 248 A HN 0.811 nan 8.150 nan 0.000 0.444 249 A N -0.344 122.459 122.820 -0.027 0.000 1.877 249 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 249 A C 2.148 179.718 177.584 -0.024 0.000 1.186 249 A CA 1.510 53.531 52.037 -0.026 0.000 0.620 249 A CB -0.718 18.258 19.000 -0.041 0.000 0.822 249 A HN 0.484 nan 8.150 nan 0.000 0.443 250 L N -0.471 120.720 121.223 -0.053 0.000 2.189 250 L HA -0.209 4.131 4.340 -0.001 0.000 0.214 250 L C 2.302 179.172 176.870 0.001 0.000 1.097 250 L CA 1.785 56.600 54.840 -0.041 0.000 0.764 250 L CB -0.472 41.540 42.059 -0.079 0.000 0.900 250 L HN 0.748 nan 8.230 nan 0.000 0.436 251 I N -5.603 114.990 120.570 0.037 0.000 4.057 251 I HA 0.409 4.579 4.170 -0.001 0.000 0.334 251 I C 1.337 177.483 176.117 0.048 0.000 1.308 251 I CA 0.635 61.974 61.300 0.066 0.000 1.125 251 I CB 0.682 38.760 38.000 0.131 0.000 1.034 251 I HN 0.098 nan 8.210 nan 0.000 0.401 252 G N 0.628 109.447 108.800 0.032 0.000 3.514 252 G HA2 0.267 4.227 3.960 -0.001 0.000 0.197 252 G HA3 0.267 4.227 3.960 -0.001 0.000 0.197 252 G C 0.404 175.304 174.900 0.001 0.000 1.098 252 G CA -0.115 44.992 45.100 0.011 0.000 0.884 252 G HN 1.135 nan 8.290 nan 0.000 0.433 253 G N -0.728 108.085 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.459 3.960 -0.001 0.000 0.300 253 G HA3 0.500 4.459 3.960 -0.001 0.000 0.300 253 G C -2.562 172.364 174.900 0.044 0.000 1.331 253 G CA 0.363 45.469 45.100 0.010 0.000 0.905 253 G HN 0.199 nan 8.290 nan 0.000 0.587 254 P HA 0.100 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 1.513 64.671 63.100 0.097 0.000 0.769 254 P CB 0.166 31.930 31.700 0.108 0.000 0.807 255 G N -1.060 107.743 108.800 0.004 0.000 2.985 255 G HA2 0.024 3.984 3.960 -0.001 0.000 0.209 255 G HA3 0.024 3.984 3.960 -0.001 0.000 0.209 255 G C 0.915 175.796 174.900 -0.031 0.000 1.165 255 G CA 0.054 45.138 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.471 121.690 121.223 -0.007 0.000 2.808 256 L HA 0.304 4.644 4.340 -0.001 0.000 0.246 256 L C -0.262 176.606 176.870 -0.004 0.000 1.153 256 L CA -0.093 54.740 54.840 -0.012 0.000 0.956 256 L CB 1.039 43.095 42.059 -0.004 0.000 1.270 256 L HN -0.140 nan 8.230 nan 0.000 0.528 257 V N 1.153 121.062 119.914 -0.008 0.000 2.347 257 V HA 0.558 4.678 4.120 -0.001 0.000 0.280 257 V C 0.588 176.624 176.094 -0.095 0.000 1.021 257 V CA -0.675 61.579 62.300 -0.077 0.000 0.847 257 V CB 1.255 33.030 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.021 126.780 122.820 -0.102 0.000 2.340 258 A HA 0.859 5.179 4.320 -0.001 0.000 0.268 258 A C 0.522 178.047 177.584 -0.099 0.000 1.100 258 A CA 0.294 52.297 52.037 -0.056 0.000 0.803 258 A CB 0.805 19.805 19.000 -0.001 0.000 1.043 258 A HN 1.133 nan 8.150 nan 0.000 0.488 259 G N -1.016 107.758 108.800 -0.044 0.000 2.690 259 G HA2 0.811 4.770 3.960 -0.001 0.000 0.293 259 G HA3 0.811 4.770 3.960 -0.001 0.000 0.293 259 G C -0.952 173.934 174.900 -0.024 0.000 1.399 259 G CA 0.069 45.127 45.100 -0.069 0.000 0.890 259 G HN 1.806 nan 8.290 nan 0.000 0.485 260 A N 0.711 123.456 122.820 -0.124 0.000 2.574 260 A HA 0.796 5.116 4.320 -0.001 0.000 0.297 260 A C -1.486 175.745 177.584 -0.588 0.000 1.062 260 A CA -0.847 50.939 52.037 -0.418 0.000 0.686 260 A CB 1.881 20.662 19.000 -0.365 0.000 1.285 260 A HN 0.524 nan 8.150 nan 0.000 0.403 261 N N 0.258 118.411 118.700 -0.912 0.000 2.342 261 N HA 0.748 5.488 4.740 -0.001 0.000 0.293 261 N C -1.702 173.196 175.510 -1.020 0.000 1.026 261 N CA -0.043 52.570 53.050 -0.728 0.000 0.857 261 N CB 1.102 39.319 38.487 -0.450 0.000 1.256 261 N HN 0.460 nan 8.380 nan 0.000 0.484 262 F N 0.006 119.672 119.950 -0.473 0.000 2.507 262 F HA 0.687 5.213 4.527 -0.000 0.000 0.325 262 F C 1.113 176.577 175.800 -0.560 0.000 1.116 262 F CA -0.686 57.057 58.000 -0.427 0.000 0.930 262 F CB 2.046 40.887 39.000 -0.265 0.000 1.146 262 F HN 0.408 nan 8.300 nan 0.000 0.447 263 G N 1.547 110.272 108.800 -0.124 0.000 2.932 263 G HA2 0.377 4.337 3.960 -0.001 0.000 0.283 263 G HA3 0.377 4.337 3.960 -0.001 0.000 0.283 263 G C 0.347 175.292 174.900 0.075 0.000 1.336 263 G CA -0.794 44.264 45.100 -0.071 0.000 1.056 263 G HN 0.666 nan 8.290 nan 0.000 0.522 264 R N -1.103 119.491 120.500 0.156 0.000 2.075 264 R HA -0.023 4.317 4.340 -0.001 0.000 0.232 264 R C 1.153 177.453 176.300 -0.000 0.000 1.126 264 R CA 2.148 58.324 56.100 0.127 0.000 0.963 264 R CB -0.060 30.316 30.300 0.126 0.000 0.858 264 R HN 0.465 nan 8.270 nan 0.000 0.435 265 D N -1.286 118.983 120.400 -0.219 0.000 2.324 265 D HA 0.031 4.670 4.640 -0.001 0.000 0.212 265 D C -0.025 176.057 176.300 -0.362 0.000 0.984 265 D CA 0.704 54.452 54.000 -0.421 0.000 0.885 265 D CB 0.233 40.526 40.800 -0.845 0.000 0.996 265 D HN 0.198 nan 8.370 nan 0.000 0.505 266 Y N 0.155 120.511 120.300 0.094 0.000 2.602 266 Y HA 0.655 5.205 4.550 -0.000 0.000 0.330 266 Y C 0.031 175.928 175.900 -0.005 0.000 1.114 266 Y CA -1.501 56.632 58.100 0.055 0.000 1.182 266 Y CB 1.653 40.121 38.460 0.014 0.000 1.305 266 Y HN -0.232 nan 8.280 nan 0.000 0.502 267 A N 0.757 123.626 122.820 0.081 0.000 2.437 267 A HA 0.690 5.010 4.320 -0.001 0.000 0.293 267 A C -1.973 175.378 177.584 -0.388 0.000 1.038 267 A CA -0.572 51.268 52.037 -0.329 0.000 0.708 267 A CB 0.950 19.684 19.000 -0.444 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.608 122.163 119.914 -0.599 0.000 2.487 268 V HA 0.542 4.661 4.120 -0.001 0.000 0.298 268 V C -1.075 174.639 176.094 -0.634 0.000 1.028 268 V CA -0.324 61.731 62.300 -0.408 0.000 0.860 268 V CB 1.257 32.935 31.823 -0.242 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.936 123.746 119.950 -0.232 0.000 2.415 269 F HA 0.647 5.173 4.527 -0.001 0.000 0.348 269 F C 0.549 176.239 175.800 -0.183 0.000 1.119 269 F CA -0.306 57.564 58.000 -0.217 0.000 1.069 269 F CB 1.396 40.303 39.000 -0.154 0.000 1.124 269 F HN 0.656 nan 8.300 nan 0.000 0.472 270 E N 3.363 123.537 120.200 -0.043 0.000 2.456 270 E HA 0.585 4.935 4.350 -0.001 0.000 0.276 270 E C -3.199 173.362 176.600 -0.066 0.000 0.981 270 E CA -2.868 53.481 56.400 -0.085 0.000 0.814 270 E CB 2.063 31.680 29.700 -0.138 0.000 1.382 270 E HN 0.102 nan 8.360 nan 0.000 0.459 271 P HA 0.079 nan 4.420 nan 0.000 0.268 271 P C 0.512 177.772 177.300 -0.067 0.000 1.205 271 P CA 0.291 63.357 63.100 -0.057 0.000 0.771 271 P CB 0.727 32.401 31.700 -0.045 0.000 0.858 272 G N 1.037 109.786 108.800 -0.085 0.000 2.744 272 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.211 272 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.211 272 G C 1.428 176.303 174.900 -0.042 0.000 1.143 272 G CA 0.469 45.491 45.100 -0.129 0.000 0.788 272 G HN 0.515 nan 8.290 nan 0.000 0.534 273 S N -0.514 115.199 115.700 0.023 0.000 2.499 273 S HA 0.171 4.640 4.470 -0.001 0.000 0.225 273 S C 1.185 175.789 174.600 0.007 0.000 1.050 273 S CA -0.012 58.263 58.200 0.124 0.000 0.928 273 S CB 0.019 63.354 63.200 0.226 0.000 0.803 273 S HN 0.258 nan 8.310 nan 0.000 0.506 274 R N 1.595 122.068 120.500 -0.045 0.000 3.157 274 R HA -0.082 4.258 4.340 -0.001 0.000 0.259 274 R C -1.407 174.688 176.300 -0.341 0.000 1.018 274 R CA 0.467 56.478 56.100 -0.149 0.000 0.678 274 R CB -2.258 27.953 30.300 -0.147 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.209 117.870 119.070 0.016 0.000 2.717 275 H HA 0.293 4.849 4.556 -0.001 0.000 0.366 275 H C 0.940 176.277 175.328 0.016 0.000 1.132 275 H CA -0.346 55.716 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 1.037 121.045 119.914 0.157 0.000 2.788 276 V HA 0.037 4.157 4.120 -0.001 0.000 0.251 276 V C 1.648 177.786 176.094 0.074 0.000 1.068 276 V CA 1.066 63.429 62.300 0.105 0.000 1.090 276 V CB -0.487 31.430 31.823 0.156 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.585 109.432 108.800 0.080 0.000 2.249 277 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.273 277 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.273 277 G C 0.729 175.639 174.900 0.017 0.000 1.036 277 G CA 0.721 45.841 45.100 0.033 0.000 0.824 277 G HN 0.408 nan 8.290 nan 0.000 0.504 278 L N 0.276 121.514 121.223 0.026 0.000 2.051 278 L HA -0.215 4.125 4.340 -0.001 0.000 0.214 278 L C 3.021 179.878 176.870 -0.021 0.000 1.076 278 L CA 2.556 57.389 54.840 -0.012 0.000 0.758 278 L CB -0.410 41.621 42.059 -0.046 0.000 0.890 278 L HN 0.687 nan 8.230 nan 0.000 0.433 279 D N 0.838 121.230 120.400 -0.013 0.000 2.182 279 D HA -0.227 4.413 4.640 -0.001 0.000 0.201 279 D C 1.485 177.774 176.300 -0.019 0.000 0.986 279 D CA 1.521 55.511 54.000 -0.017 0.000 0.847 279 D CB -0.385 40.406 40.800 -0.014 0.000 0.942 279 D HN 0.634 nan 8.370 nan 0.000 0.467 280 I N -2.498 118.062 120.570 -0.018 0.000 3.805 280 I HA 0.283 4.452 4.170 -0.001 0.000 0.337 280 I C 0.280 176.386 176.117 -0.019 0.000 1.539 280 I CA -0.944 60.345 61.300 -0.019 0.000 1.176 280 I CB -0.143 37.843 38.000 -0.022 0.000 1.248 280 I HN -0.277 nan 8.210 nan 0.000 0.437 281 K N 2.186 122.575 120.400 -0.019 0.000 2.379 281 K HA 0.321 4.641 4.320 -0.001 0.000 0.284 281 K C 1.195 177.784 176.600 -0.018 0.000 1.044 281 K CA 1.017 57.292 56.287 -0.019 0.000 0.974 281 K CB 0.438 32.925 32.500 -0.021 0.000 0.962 281 K HN 0.592 nan 8.250 nan 0.000 0.474 282 G N 3.276 112.065 108.800 -0.018 0.000 2.179 282 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 282 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 282 G C 0.576 175.469 174.900 -0.012 0.000 0.977 282 G CA 0.487 45.578 45.100 -0.015 0.000 0.641 282 G HN 0.741 nan 8.290 nan 0.000 0.533 283 Q N -0.471 119.321 119.800 -0.013 0.000 2.392 283 Q HA 0.144 4.484 4.340 -0.001 0.000 0.203 283 Q C 1.490 177.486 176.000 -0.008 0.000 0.917 283 Q CA 0.304 56.101 55.803 -0.011 0.000 0.939 283 Q CB 0.180 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 0.278 118.973 118.700 -0.008 0.000 2.714 284 N HA -0.167 4.572 4.740 -0.001 0.000 0.250 284 N C 0.384 175.893 175.510 -0.002 0.000 1.117 284 N CA 0.906 53.954 53.050 -0.002 0.000 0.719 284 N CB -1.177 37.313 38.487 0.005 0.000 1.081 284 N HN 0.327 nan 8.380 nan 0.000 0.557 285 V N -3.060 116.846 119.914 -0.013 0.000 3.471 285 V HA 0.594 4.713 4.120 -0.001 0.000 0.258 285 V C 1.235 177.308 176.094 -0.036 0.000 1.192 285 V CA 0.772 63.060 62.300 -0.020 0.000 1.116 285 V CB 0.020 31.829 31.823 -0.023 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.183 124.982 122.820 -0.035 0.000 2.448 286 A HA 0.351 4.670 4.320 -0.001 0.000 0.239 286 A C 0.289 177.830 177.584 -0.072 0.000 1.080 286 A CA 0.432 52.440 52.037 -0.048 0.000 0.779 286 A CB -0.183 18.794 19.000 -0.038 0.000 1.026 286 A HN 0.634 nan 8.150 nan 0.000 0.499 287 N N 0.483 119.125 118.700 -0.097 0.000 2.424 287 N HA 0.464 5.203 4.740 -0.001 0.000 0.271 287 N C -2.459 172.996 175.510 -0.092 0.000 0.985 287 N CA -2.283 50.670 53.050 -0.161 0.000 0.921 287 N CB 1.716 40.077 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 0.743 178.083 177.300 0.067 0.000 1.268 288 P CA 0.135 63.254 63.100 0.032 0.000 0.833 288 P CB 0.396 32.155 31.700 0.099 0.000 1.231 289 T N 0.275 114.863 114.554 0.056 0.000 2.653 289 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 289 T C 1.898 176.618 174.700 0.033 0.000 1.035 289 T CA 2.110 64.261 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 1.628 124.446 122.820 -0.003 0.000 1.859 290 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 290 A C 2.295 179.871 177.584 -0.013 0.000 1.209 290 A CA 2.450 54.480 52.037 -0.012 0.000 0.639 290 A CB -0.943 18.046 19.000 -0.018 0.000 0.835 290 A HN 0.408 nan 8.150 nan 0.000 0.450 291 M N 0.058 119.641 119.600 -0.028 0.000 2.082 291 M HA -0.129 4.351 4.480 -0.001 0.000 0.258 291 M C 1.901 178.172 176.300 -0.048 0.000 1.069 291 M CA 1.757 57.023 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 0.451 nan 8.290 nan 0.000 0.404 292 I N -0.995 119.567 120.570 -0.013 0.000 2.179 292 I HA -0.333 3.837 4.170 -0.001 0.000 0.242 292 I C 2.259 178.403 176.117 0.044 0.000 1.088 292 I CA 1.157 62.464 61.300 0.013 0.000 1.357 292 I CB -0.652 37.385 38.000 0.062 0.000 1.051 292 I HN 0.294 nan 8.210 nan 0.000 0.409 293 L N 0.513 121.769 121.223 0.055 0.000 2.083 293 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 293 L C 2.762 179.665 176.870 0.055 0.000 1.083 293 L CA 1.875 56.760 54.840 0.075 0.000 0.752 293 L CB -0.598 41.507 42.059 0.077 0.000 0.899 293 L HN 0.399 nan 8.230 nan 0.000 0.433 294 S N -1.538 114.181 115.700 0.032 0.000 2.453 294 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 294 S C 2.098 176.688 174.600 -0.016 0.000 1.005 294 S CA 0.926 59.154 58.200 0.047 0.000 0.949 294 S CB -0.208 63.026 63.200 0.056 0.000 0.774 294 S HN 0.463 nan 8.310 nan 0.000 0.510 295 S N 2.656 118.338 115.700 -0.031 0.000 2.382 295 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 295 S C 2.178 176.784 174.600 0.010 0.000 1.027 295 S CA 2.009 60.178 58.200 -0.052 0.000 0.991 295 S CB -1.351 61.796 63.200 -0.089 0.000 0.823 295 S HN 0.797 nan 8.310 nan 0.000 0.469 296 T N 0.555 115.142 114.554 0.056 0.000 2.821 296 T HA 0.051 4.401 4.350 -0.001 0.000 0.267 296 T C 1.929 176.626 174.700 -0.005 0.000 1.046 296 T CA 1.189 63.332 62.100 0.071 0.000 1.139 296 T CB -0.785 68.142 68.868 0.099 0.000 0.871 296 T HN 0.413 nan 8.240 nan 0.000 0.454 297 L N 0.090 121.291 121.223 -0.036 0.000 2.079 297 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 297 L C 2.950 179.636 176.870 -0.307 0.000 1.081 297 L CA 2.152 56.979 54.840 -0.021 0.000 0.752 297 L CB -0.532 41.611 42.059 0.141 0.000 0.896 297 L HN 0.427 nan 8.230 nan 0.000 0.433 298 M N -0.402 118.698 119.600 -0.834 0.000 2.132 298 M HA -0.202 4.277 4.480 -0.001 0.000 0.263 298 M C 2.208 178.287 176.300 -0.368 0.000 1.065 298 M CA 1.655 56.215 55.300 -1.233 0.000 1.122 298 M CB 0.033 31.979 32.600 -1.090 0.000 1.365 298 M HN 0.160 nan 8.290 nan 0.000 0.411 299 L N 0.615 121.733 121.223 -0.175 0.000 1.970 299 L HA -0.278 4.062 4.340 -0.001 0.000 0.212 299 L C 2.317 179.167 176.870 -0.034 0.000 1.071 299 L CA 1.434 56.221 54.840 -0.089 0.000 0.751 299 L CB -1.402 40.643 42.059 -0.023 0.000 0.889 299 L HN 0.381 nan 8.230 nan 0.000 0.432 300 N N -0.740 117.974 118.700 0.022 0.000 2.132 300 N HA -0.278 4.462 4.740 -0.001 0.000 0.191 300 N C 1.808 177.385 175.510 0.111 0.000 1.015 300 N CA 1.876 54.973 53.050 0.079 0.000 0.864 300 N CB -0.436 38.128 38.487 0.127 0.000 1.006 300 N HN 0.457 nan 8.380 nan 0.000 0.430 301 H N 1.220 120.318 119.070 0.045 0.000 2.253 301 H HA -0.044 4.511 4.556 -0.001 0.000 0.299 301 H C 1.199 176.553 175.328 0.043 0.000 1.064 301 H CA 1.496 57.627 56.048 0.140 0.000 1.264 301 H CB -0.340 29.616 29.762 0.323 0.000 1.371 301 H HN 0.073 nan 8.280 nan 0.000 0.493 302 L N -0.663 120.527 121.223 -0.056 0.000 2.798 302 L HA 0.333 4.673 4.340 -0.001 0.000 0.254 302 L C 1.696 178.450 176.870 -0.193 0.000 1.176 302 L CA 0.777 55.450 54.840 -0.279 0.000 0.991 302 L CB -1.018 40.598 42.059 -0.738 0.000 1.225 302 L HN 0.576 nan 8.230 nan 0.000 0.420 303 G N -1.295 107.466 108.800 -0.065 0.000 2.234 303 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 303 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 303 G C 0.834 175.764 174.900 0.051 0.000 0.987 303 G CA 0.603 45.712 45.100 0.015 0.000 0.625 303 G HN 0.420 nan 8.290 nan 0.000 0.532 304 L N 0.422 121.670 121.223 0.041 0.000 1.886 304 L HA -0.101 4.239 4.340 -0.001 0.000 0.226 304 L C 2.352 179.285 176.870 0.105 0.000 1.091 304 L CA 2.889 57.801 54.840 0.120 0.000 0.799 304 L CB -0.729 41.386 42.059 0.094 0.000 0.889 304 L HN 0.905 nan 8.230 nan 0.000 0.429 305 N N -1.581 117.178 118.700 0.100 0.000 2.946 305 N HA -0.301 4.438 4.740 -0.001 0.000 0.223 305 N C 0.697 176.229 175.510 0.037 0.000 0.850 305 N CA 1.818 54.908 53.050 0.066 0.000 1.057 305 N CB -1.407 37.109 38.487 0.049 0.000 1.020 305 N HN 0.589 nan 8.380 nan 0.000 0.616 306 E N -0.482 119.721 120.200 0.004 0.000 2.047 306 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 306 E C 1.516 178.054 176.600 -0.104 0.000 0.987 306 E CA 1.890 58.234 56.400 -0.093 0.000 0.799 306 E CB -0.528 29.051 29.700 -0.201 0.000 0.752 306 E HN 0.640 nan 8.360 nan 0.000 0.449 307 Y N 1.005 121.271 120.300 -0.055 0.000 2.128 307 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 307 Y C 2.469 178.342 175.900 -0.044 0.000 1.154 307 Y CA 1.079 59.134 58.100 -0.075 0.000 1.149 307 Y CB -0.545 37.826 38.460 -0.149 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 A N -0.318 122.586 122.820 0.140 0.000 1.845 308 A HA -0.222 4.098 4.320 -0.001 0.000 0.215 308 A C 2.284 179.908 177.584 0.068 0.000 1.195 308 A CA 2.378 54.473 52.037 0.096 0.000 0.616 308 A CB -1.406 17.638 19.000 0.074 0.000 0.832 308 A HN 0.405 nan 8.150 nan 0.000 0.443 309 T N -0.725 113.853 114.554 0.040 0.000 2.685 309 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 309 T C 2.014 176.721 174.700 0.013 0.000 1.034 309 T CA 1.865 63.973 62.100 0.014 0.000 1.149 309 T CB -0.266 68.600 68.868 -0.004 0.000 0.860 309 T HN 0.508 nan 8.240 nan 0.000 0.449 310 R N 0.539 121.048 120.500 0.014 0.000 2.126 310 R HA -0.013 4.327 4.340 -0.001 0.000 0.224 310 R C 2.573 178.901 176.300 0.045 0.000 1.128 310 R CA 1.847 57.956 56.100 0.014 0.000 0.895 310 R CB -0.554 29.745 30.300 -0.001 0.000 0.817 310 R HN 0.543 nan 8.270 nan 0.000 0.435 311 I N 0.336 120.953 120.570 0.079 0.000 3.010 311 I HA -0.147 4.023 4.170 -0.001 0.000 0.271 311 I C 1.841 178.021 176.117 0.105 0.000 1.293 311 I CA 1.765 63.122 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 0.269 nan 8.210 nan 0.000 0.484 312 S N 1.397 117.161 115.700 0.106 0.000 2.371 312 S HA -0.085 4.385 4.470 -0.001 0.000 0.221 312 S C 1.984 176.687 174.600 0.172 0.000 1.036 312 S CA 0.513 58.806 58.200 0.156 0.000 0.965 312 S CB -0.369 62.895 63.200 0.107 0.000 0.845 312 S HN 0.519 nan 8.310 nan 0.000 0.475 313 K N 1.526 121.968 120.400 0.071 0.000 2.113 313 K HA -0.046 4.273 4.320 -0.001 0.000 0.208 313 K C 2.487 179.141 176.600 0.090 0.000 1.047 313 K CA 1.247 57.570 56.287 0.060 0.000 0.928 313 K CB -0.629 31.881 32.500 0.017 0.000 0.716 313 K HN 0.533 nan 8.250 nan 0.000 0.446 314 A N 1.120 123.978 122.820 0.063 0.000 1.841 314 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 314 A C 2.332 179.925 177.584 0.015 0.000 1.199 314 A CA 2.075 54.127 52.037 0.024 0.000 0.621 314 A CB -1.054 17.947 19.000 0.003 0.000 0.835 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 V N -0.712 119.224 119.914 0.038 0.000 2.407 315 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 315 V C 2.190 178.335 176.094 0.086 0.000 1.055 315 V CA 2.956 65.269 62.300 0.023 0.000 1.049 315 V CB -1.084 30.780 31.823 0.069 0.000 0.662 315 V HN 0.698 nan 8.190 nan 0.000 0.455 316 H N 0.439 119.546 119.070 0.062 0.000 2.319 316 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 316 H C 2.354 177.720 175.328 0.063 0.000 1.092 316 H CA 2.539 58.628 56.048 0.070 0.000 1.302 316 H CB -0.082 29.713 29.762 0.055 0.000 1.373 316 H HN 0.661 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 -0.171 4.178 4.350 -0.001 0.000 0.191 317 E C 1.910 178.553 176.600 0.072 0.000 0.987 317 E CA 1.540 57.998 56.400 0.096 0.000 0.799 317 E CB 0.053 29.792 29.700 0.064 0.000 0.752 317 E HN 0.381 nan 8.360 nan 0.000 0.449 318 T N 2.010 116.589 114.554 0.042 0.000 2.624 318 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 318 T C 1.958 176.739 174.700 0.134 0.000 1.041 318 T CA 1.893 64.009 62.100 0.026 0.000 1.159 318 T CB -0.412 68.375 68.868 -0.135 0.000 0.863 318 T HN 0.483 nan 8.240 nan 0.000 0.434 319 I N -0.011 120.668 120.570 0.181 0.000 2.500 319 I HA 0.109 4.278 4.170 -0.001 0.000 0.252 319 I C 2.589 178.770 176.117 0.107 0.000 1.142 319 I CA 1.188 62.602 61.300 0.190 0.000 1.451 319 I CB -0.466 37.628 38.000 0.157 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 -0.153 4.167 4.320 -0.001 0.000 0.219 320 A C 1.626 179.254 177.584 0.073 0.000 1.176 320 A CA 1.201 53.284 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 0.648 120.897 120.200 0.080 0.000 1.842 321 E HA 0.331 4.680 4.350 -0.001 0.000 0.278 321 E C 1.392 178.046 176.600 0.089 0.000 1.171 321 E CA -0.031 56.415 56.400 0.076 0.000 1.127 321 E CB -0.544 29.201 29.700 0.073 0.000 1.100 321 E HN 0.570 nan 8.360 nan 0.000 0.456 322 G N 3.600 112.444 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.734 322 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.734 322 G C 0.168 175.123 174.900 0.091 0.000 1.327 322 G CA 0.273 45.413 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.565 119.879 120.400 0.074 0.000 2.344 323 K HA 0.409 4.729 4.320 -0.001 0.000 0.260 323 K C 0.900 177.600 176.600 0.167 0.000 0.988 323 K CA 1.091 57.424 56.287 0.076 0.000 0.909 323 K CB -0.021 32.490 32.500 0.017 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 0.071 0.000 3.615 324 H HA -0.173 4.383 4.556 -0.001 0.000 0.166 324 H C -0.273 175.171 175.328 0.194 0.000 0.882 324 H CA 0.686 56.796 56.048 0.104 0.000 1.228 324 H CB -0.524 29.288 29.762 0.084 0.000 0.936 324 H HN 0.648 nan 8.280 nan 0.000 0.421 325 T N -0.021 114.700 114.554 0.278 0.000 2.874 325 T HA 0.318 4.667 4.350 -0.001 0.000 0.281 325 T C 0.506 175.227 174.700 0.035 0.000 0.994 325 T CA 0.477 62.696 62.100 0.198 0.000 1.015 325 T CB 1.383 70.309 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.460 115.887 114.554 -0.212 0.000 2.849 326 T HA 0.240 4.590 4.350 -0.001 0.000 0.284 326 T C 1.604 176.226 174.700 -0.130 0.000 1.004 326 T CA -0.474 61.511 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 1.437 121.887 120.500 -0.085 0.000 2.136 327 R HA -0.186 4.154 4.340 -0.001 0.000 0.242 327 R C 1.694 177.955 176.300 -0.066 0.000 1.131 327 R CA 2.890 58.954 56.100 -0.059 0.000 0.937 327 R CB -0.992 29.280 30.300 -0.047 0.000 0.863 327 R HN 0.936 nan 8.270 nan 0.000 0.435 328 D N -0.218 120.132 120.400 -0.084 0.000 2.310 328 D HA -0.148 4.492 4.640 -0.001 0.000 0.212 328 D C 1.946 178.202 176.300 -0.072 0.000 0.965 328 D CA 1.016 54.971 54.000 -0.075 0.000 0.879 328 D CB -0.208 40.543 40.800 -0.082 0.000 0.921 328 D HN 0.469 nan 8.370 nan 0.000 0.510 329 I N -0.027 120.489 120.570 -0.089 0.000 3.226 329 I HA 0.147 4.316 4.170 -0.001 0.000 0.277 329 I C 1.699 177.791 176.117 -0.042 0.000 1.243 329 I CA 0.796 62.053 61.300 -0.071 0.000 1.459 329 I CB 0.281 38.223 38.000 -0.098 0.000 1.093 329 I HN 0.245 nan 8.210 nan 0.000 0.453 330 G N 0.636 109.412 108.800 -0.040 0.000 2.173 330 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.142 330 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.142 330 G C 0.361 175.252 174.900 -0.014 0.000 1.019 330 G CA -0.382 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 -0.279 108.510 108.800 -0.019 0.000 2.583 331 G HA2 0.667 4.627 3.960 -0.001 0.000 0.280 331 G HA3 0.667 4.627 3.960 -0.001 0.000 0.280 331 G C 0.893 175.791 174.900 -0.004 0.000 1.376 331 G CA 0.779 45.879 45.100 0.000 0.000 1.043 331 G HN 1.214 nan 8.290 nan 0.000 0.538 332 S N -1.687 114.018 115.700 0.010 0.000 2.847 332 S HA 0.329 4.798 4.470 -0.001 0.000 0.254 332 S C 0.538 175.151 174.600 0.022 0.000 1.039 332 S CA -0.197 58.006 58.200 0.005 0.000 1.113 332 S CB 0.388 63.587 63.200 -0.002 0.000 1.092 332 S HN 0.356 nan 8.310 nan 0.000 0.620 333 S N 3.153 118.885 115.700 0.053 0.000 2.603 333 S HA 0.596 5.066 4.470 -0.001 0.000 0.268 333 S C 0.551 175.194 174.600 0.072 0.000 1.317 333 S CA -0.344 57.917 58.200 0.101 0.000 1.012 333 S CB 1.092 64.425 63.200 0.221 0.000 0.926 333 S HN 0.712 nan 8.310 nan 0.000 0.539 334 S N 1.266 117.016 115.700 0.084 0.000 2.693 334 S HA 0.259 4.728 4.470 -0.001 0.000 0.276 334 S C 1.327 175.981 174.600 0.090 0.000 1.192 334 S CA -0.512 57.724 58.200 0.059 0.000 0.994 334 S CB 0.638 63.866 63.200 0.048 0.000 1.012 334 S HN 0.617 nan 8.310 nan 0.000 0.550 335 T N 1.513 116.103 114.554 0.060 0.000 2.653 335 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 335 T C 1.844 176.613 174.700 0.116 0.000 1.035 335 T CA 2.293 64.444 62.100 0.086 0.000 1.154 335 T CB -1.180 67.711 68.868 0.038 0.000 0.862 335 T HN 0.764 nan 8.240 nan 0.000 0.441 336 T N 1.837 116.436 114.554 0.074 0.000 2.665 336 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 336 T C 1.759 176.503 174.700 0.073 0.000 1.035 336 T CA 1.651 63.787 62.100 0.060 0.000 1.151 336 T CB -0.574 68.320 68.868 0.044 0.000 0.862 336 T HN 0.414 nan 8.240 nan 0.000 0.438 337 D N 0.113 120.577 120.400 0.106 0.000 2.117 337 D HA -0.023 4.617 4.640 -0.001 0.000 0.198 337 D C 1.737 178.089 176.300 0.086 0.000 0.982 337 D CA 0.649 54.722 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 2.023 121.972 119.950 -0.003 0.000 2.095 338 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 338 F C 2.309 178.076 175.800 -0.055 0.000 1.104 338 F CA 1.468 59.446 58.000 -0.035 0.000 1.232 338 F CB -0.616 38.378 39.000 -0.009 0.000 0.987 338 F HN -0.142 nan 8.300 nan 0.000 0.475 339 T N 0.959 115.501 114.554 -0.020 0.000 2.635 339 T HA -0.243 4.107 4.350 -0.001 0.000 0.267 339 T C 1.657 176.261 174.700 -0.160 0.000 1.040 339 T CA 1.826 63.863 62.100 -0.104 0.000 1.156 339 T CB -0.444 68.423 68.868 -0.002 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.791 119.423 118.700 -0.113 0.000 2.381 340 N HA -0.045 4.694 4.740 -0.001 0.000 0.182 340 N C 1.847 177.250 175.510 -0.178 0.000 1.025 340 N CA 0.538 53.524 53.050 -0.106 0.000 0.888 340 N CB -0.231 38.224 38.487 -0.053 0.000 0.965 340 N HN 0.348 nan 8.380 nan 0.000 0.438 341 E N 0.912 120.932 120.200 -0.300 0.000 2.106 341 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 341 E C 1.973 178.404 176.600 -0.282 0.000 0.984 341 E CA 0.325 56.507 56.400 -0.363 0.000 0.806 341 E CB 0.066 29.442 29.700 -0.540 0.000 0.750 341 E HN 0.307 nan 8.360 nan 0.000 0.458 342 I N 1.267 121.635 120.570 -0.337 0.000 2.163 342 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 342 I C 2.705 178.745 176.117 -0.128 0.000 1.081 342 I CA 0.923 62.072 61.300 -0.251 0.000 1.353 342 I CB -1.456 36.372 38.000 -0.287 0.000 1.054 342 I HN 0.114 nan 8.210 nan 0.000 0.407 343 I N 0.869 121.378 120.570 -0.102 0.000 2.335 343 I HA -0.258 3.912 4.170 -0.001 0.000 0.251 343 I C 2.212 178.304 176.117 -0.043 0.000 1.129 343 I CA 1.983 63.257 61.300 -0.043 0.000 1.402 343 I CB -1.073 36.915 38.000 -0.021 0.000 1.069 343 I HN 0.170 nan 8.210 nan 0.000 0.424 344 N N 1.556 120.214 118.700 -0.070 0.000 2.062 344 N HA -0.172 4.567 4.740 -0.001 0.000 0.191 344 N C 1.779 177.262 175.510 -0.045 0.000 1.042 344 N CA 1.787 54.804 53.050 -0.054 0.000 0.845 344 N CB -0.237 38.207 38.487 -0.071 0.000 1.024 344 N HN 0.358 nan 8.380 nan 0.000 0.424 345 K N -0.373 119.990 120.400 -0.062 0.000 2.152 345 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 345 K C 1.681 178.266 176.600 -0.025 0.000 1.048 345 K CA 0.768 57.030 56.287 -0.041 0.000 0.933 345 K CB -0.252 32.217 32.500 -0.052 0.000 0.721 345 K HN 0.190 nan 8.250 nan 0.000 0.447 346 L N 1.196 122.404 121.223 -0.026 0.000 2.141 346 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 346 L C 2.127 178.995 176.870 -0.004 0.000 1.094 346 L CA 1.663 56.499 54.840 -0.008 0.000 0.763 346 L CB -0.643 41.418 42.059 0.003 0.000 0.908 346 L HN 0.125 nan 8.230 nan 0.000 0.437 347 S N -2.792 112.904 115.700 -0.007 0.000 2.603 347 S HA -0.050 4.419 4.470 -0.001 0.000 0.229 347 S C 1.246 175.843 174.600 -0.005 0.000 0.972 347 S CA 0.730 58.929 58.200 -0.002 0.000 0.935 347 S CB -0.875 62.324 63.200 -0.002 0.000 0.769 347 S HN 0.569 nan 8.310 nan 0.000 0.536 348 T N -1.858 112.691 114.554 -0.007 0.000 3.337 348 T HA 0.470 4.820 4.350 -0.001 0.000 0.299 348 T C 0.205 174.900 174.700 -0.008 0.000 0.998 348 T CA -0.622 61.474 62.100 -0.007 0.000 0.948 348 T CB -0.229 68.635 68.868 -0.005 0.000 1.170 348 T HN 0.203 nan 8.240 nan 0.000 0.508 349 M N 0.000 119.593 119.600 -0.011 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 349 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 349 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411