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_A 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 3.951 3.960 -0.015 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 0.813 121.150 120.500 -0.272 0.000 2.337 17 R HA 0.511 4.842 4.340 -0.015 0.000 0.319 17 R C -0.911 175.254 176.300 -0.226 0.000 0.954 17 R CA -0.636 55.337 56.100 -0.212 0.000 0.840 17 R CB 1.153 31.382 30.300 -0.118 0.000 1.164 17 R HN 0.074 nan 8.270 nan 0.000 0.472 18 F N 0.850 120.747 119.950 -0.088 0.000 2.459 18 F HA 0.093 4.611 4.527 -0.015 0.000 0.346 18 F C 1.249 176.997 175.800 -0.088 0.000 1.128 18 F CA 0.495 58.453 58.000 -0.069 0.000 1.268 18 F CB 0.916 39.874 39.000 -0.071 0.000 1.161 18 F HN 0.231 nan 8.300 nan 0.000 0.583 19 T N 3.071 117.715 114.554 0.150 0.000 2.893 19 T HA 0.445 4.786 4.350 -0.015 0.000 0.324 19 T C -0.372 174.393 174.700 0.109 0.000 1.082 19 T CA -0.473 61.673 62.100 0.077 0.000 0.983 19 T CB 0.523 69.427 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 0.390 4.501 4.120 -0.015 0.000 0.298 20 V C 0.806 177.041 176.094 0.236 0.000 1.048 20 V CA -0.614 61.780 62.300 0.156 0.000 0.964 20 V CB 1.868 33.780 31.823 0.149 0.000 1.004 20 V HN 0.796 nan 8.190 nan 0.000 0.466 21 T N 5.242 119.914 114.554 0.197 0.000 2.869 21 T HA 0.462 4.803 4.350 -0.015 0.000 0.295 21 T C -0.540 174.255 174.700 0.158 0.000 0.987 21 T CA -0.010 62.182 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 0.343 nan 8.240 nan 0.000 0.518 22 L N 4.912 126.194 121.223 0.099 0.000 2.343 22 L HA 0.597 4.928 4.340 -0.015 0.000 0.278 22 L C -1.113 175.690 176.870 -0.112 0.000 0.996 22 L CA -0.323 54.481 54.840 -0.061 0.000 0.831 22 L CB 0.928 42.882 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 4.458 4.170 -0.015 0.000 0.276 23 I C -1.710 174.211 176.117 -0.326 0.000 1.057 23 I CA -1.548 59.611 61.300 -0.234 0.000 1.163 23 I CB 1.540 39.343 38.000 -0.329 0.000 1.288 23 I HN 0.475 nan 8.210 nan 0.000 0.479 24 P HA -0.069 nan 4.420 nan 0.000 0.214 24 P C 0.908 178.039 177.300 -0.281 0.000 1.163 24 P CA 1.265 64.218 63.100 -0.244 0.000 0.883 24 P CB 0.222 31.822 31.700 -0.166 0.000 0.788 25 G N -0.643 107.994 108.800 -0.272 0.000 2.741 25 G HA2 -0.151 3.800 3.960 -0.015 0.000 0.222 25 G HA3 -0.151 3.800 3.960 -0.015 0.000 0.222 25 G C -0.980 173.874 174.900 -0.077 0.000 1.364 25 G CA -0.294 44.605 45.100 -0.335 0.000 0.866 25 G HN 0.150 nan 8.290 nan 0.000 0.555 26 D N 0.868 121.286 120.400 0.031 0.000 2.387 26 D HA 0.571 5.202 4.640 -0.015 0.000 0.251 26 D C 1.311 177.629 176.300 0.031 0.000 1.141 26 D CA 1.383 55.438 54.000 0.091 0.000 0.987 26 D CB 0.565 41.487 40.800 0.204 0.000 1.116 26 D HN 1.862 nan 8.370 nan 0.000 0.491 27 G N -0.425 108.389 108.800 0.023 0.000 2.564 27 G HA2 -0.290 3.661 3.960 -0.015 0.000 0.273 27 G HA3 -0.290 3.661 3.960 -0.015 0.000 0.273 27 G C 1.082 175.973 174.900 -0.016 0.000 1.242 27 G CA 0.618 45.720 45.100 0.005 0.000 0.951 27 G HN 0.930 nan 8.290 nan 0.000 0.564 28 V N 0.010 119.913 119.914 -0.018 0.000 3.330 28 V HA 0.243 4.354 4.120 -0.015 0.000 0.273 28 V C 2.627 178.689 176.094 -0.053 0.000 1.179 28 V CA 2.220 64.500 62.300 -0.032 0.000 1.174 28 V CB -1.317 30.489 31.823 -0.028 0.000 0.794 28 V HN 2.108 nan 8.190 nan 0.000 0.527 29 G N 1.358 110.120 108.800 -0.063 0.000 2.586 29 G HA2 -0.441 3.510 3.960 -0.015 0.000 0.218 29 G HA3 -0.441 3.510 3.960 -0.015 0.000 0.218 29 G C 1.427 176.257 174.900 -0.116 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 1.214 121.558 120.400 -0.093 0.000 2.113 30 K HA -0.137 4.174 4.320 -0.015 0.000 0.208 30 K C 2.381 178.924 176.600 -0.095 0.000 1.047 30 K CA 2.164 58.395 56.287 -0.094 0.000 0.928 30 K CB -0.390 32.073 32.500 -0.061 0.000 0.716 30 K HN 0.592 nan 8.250 nan 0.000 0.446 31 E N -0.103 120.053 120.200 -0.074 0.000 2.051 31 E HA -0.092 4.249 4.350 -0.015 0.000 0.189 31 E C 2.209 178.764 176.600 -0.075 0.000 0.979 31 E CA 1.127 57.489 56.400 -0.062 0.000 0.803 31 E CB -0.261 29.415 29.700 -0.040 0.000 0.761 31 E HN 0.305 nan 8.360 nan 0.000 0.451 32 I N 1.862 122.384 120.570 -0.081 0.000 2.454 32 I HA -0.221 3.940 4.170 -0.015 0.000 0.254 32 I C 1.829 177.863 176.117 -0.137 0.000 1.156 32 I CA 1.172 62.421 61.300 -0.085 0.000 1.433 32 I CB -0.077 37.877 38.000 -0.077 0.000 1.082 32 I HN 0.185 nan 8.210 nan 0.000 0.432 33 T N -0.852 113.591 114.554 -0.184 0.000 2.809 33 T HA -0.126 4.215 4.350 -0.015 0.000 0.260 33 T C 1.505 176.027 174.700 -0.297 0.000 1.039 33 T CA 1.076 63.006 62.100 -0.284 0.000 1.141 33 T CB -0.428 68.247 68.868 -0.322 0.000 0.869 33 T HN 0.247 nan 8.240 nan 0.000 0.437 34 D N 1.474 121.746 120.400 -0.214 0.000 2.133 34 D HA -0.150 4.482 4.640 -0.015 0.000 0.192 34 D C 2.349 178.576 176.300 -0.123 0.000 1.001 34 D CA 1.619 55.522 54.000 -0.162 0.000 0.844 34 D CB -0.726 40.014 40.800 -0.100 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.052 115.592 115.700 -0.094 0.000 2.372 35 S HA -0.208 4.253 4.470 -0.015 0.000 0.227 35 S C 2.156 176.711 174.600 -0.074 0.000 1.044 35 S CA 1.876 60.045 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 2.671 122.484 119.914 -0.167 0.000 2.295 36 V HA -0.144 3.967 4.120 -0.015 0.000 0.246 36 V C 2.856 178.812 176.094 -0.229 0.000 1.049 36 V CA 2.100 64.241 62.300 -0.265 0.000 1.024 36 V CB -0.863 30.683 31.823 -0.462 0.000 0.648 36 V HN 0.471 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 -0.207 4.124 4.340 -0.015 0.000 0.242 37 R C 2.374 178.771 176.300 0.162 0.000 1.137 37 R CA 2.243 58.349 56.100 0.010 0.000 0.944 37 R CB -1.227 29.020 30.300 -0.088 0.000 0.857 37 R HN 0.525 nan 8.270 nan 0.000 0.435 38 T N 1.764 116.360 114.554 0.069 0.000 2.684 38 T HA -0.114 4.227 4.350 -0.015 0.000 0.267 38 T C 1.972 176.747 174.700 0.125 0.000 1.036 38 T CA 1.456 63.607 62.100 0.084 0.000 1.148 38 T CB -0.223 68.666 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 -0.105 4.056 4.170 -0.015 0.000 0.254 39 I C 1.991 178.299 176.117 0.318 0.000 1.156 39 I CA 1.067 62.475 61.300 0.180 0.000 1.433 39 I CB -0.387 37.714 38.000 0.169 0.000 1.082 39 I HN 0.133 nan 8.210 nan 0.000 0.432 40 F N 1.729 121.730 119.950 0.085 0.000 2.149 40 F HA -0.135 4.384 4.527 -0.014 0.000 0.294 40 F C 2.631 178.452 175.800 0.035 0.000 1.095 40 F CA 1.511 59.555 58.000 0.075 0.000 1.276 40 F CB -0.638 38.483 39.000 0.202 0.000 1.023 40 F HN 0.188 nan 8.300 nan 0.000 0.480 41 E N -0.152 120.200 120.200 0.252 0.000 2.208 41 E HA -0.038 4.303 4.350 -0.015 0.000 0.193 41 E C 1.987 178.639 176.600 0.087 0.000 0.988 41 E CA 0.979 57.458 56.400 0.131 0.000 0.828 41 E CB -0.474 29.307 29.700 0.135 0.000 0.763 41 E HN 0.189 nan 8.360 nan 0.000 0.478 42 A N 0.952 123.831 122.820 0.099 0.000 2.119 42 A HA -0.100 4.211 4.320 -0.015 0.000 0.217 42 A C 1.900 179.524 177.584 0.066 0.000 1.153 42 A CA 1.314 53.394 52.037 0.071 0.000 0.692 42 A CB -0.220 18.819 19.000 0.065 0.000 0.799 42 A HN 0.239 nan 8.150 nan 0.000 0.458 43 E N -0.688 119.555 120.200 0.072 0.000 2.498 43 E HA 0.092 4.433 4.350 -0.015 0.000 0.203 43 E C 0.143 176.794 176.600 0.086 0.000 1.013 43 E CA -0.090 56.364 56.400 0.089 0.000 0.927 43 E CB -0.348 29.412 29.700 0.099 0.000 1.012 43 E HN 0.382 nan 8.360 nan 0.000 0.482 44 N N 0.751 119.466 118.700 0.024 0.000 2.686 44 N HA -0.212 4.519 4.740 -0.015 0.000 0.261 44 N C -1.112 174.330 175.510 -0.114 0.000 1.001 44 N CA 0.536 53.579 53.050 -0.012 0.000 0.764 44 N CB -1.089 37.415 38.487 0.028 0.000 0.898 44 N HN 0.322 nan 8.380 nan 0.000 0.544 45 I N 1.043 121.401 120.570 -0.352 0.000 2.471 45 I HA 0.112 4.274 4.170 -0.015 0.000 0.286 45 I C -1.053 174.808 176.117 -0.428 0.000 1.079 45 I CA -1.615 59.238 61.300 -0.745 0.000 1.398 45 I CB 0.870 38.125 38.000 -1.241 0.000 1.403 45 I HN 0.119 nan 8.210 nan 0.000 0.530 46 P HA 0.028 nan 4.420 nan 0.000 0.286 46 P C -0.362 176.858 177.300 -0.132 0.000 1.577 46 P CA 0.500 63.508 63.100 -0.154 0.000 0.805 46 P CB -0.260 31.398 31.700 -0.070 0.000 1.706 47 I N -0.191 120.235 120.570 -0.241 0.000 2.530 47 I HA 0.471 4.633 4.170 -0.015 0.000 0.297 47 I C -1.407 174.454 176.117 -0.426 0.000 1.011 47 I CA -0.919 60.220 61.300 -0.270 0.000 1.107 47 I CB 2.658 40.460 38.000 -0.329 0.000 1.285 47 I HN -0.269 nan 8.210 nan 0.000 0.436 48 D N 6.860 127.062 120.400 -0.329 0.000 2.308 48 D HA 0.306 4.937 4.640 -0.015 0.000 0.242 48 D C -1.160 174.991 176.300 -0.249 0.000 1.059 48 D CA 0.318 54.150 54.000 -0.281 0.000 0.830 48 D CB 0.872 41.614 40.800 -0.096 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.288 122.621 121.300 0.054 0.000 2.304 49 W HA 0.203 4.854 4.660 -0.015 0.000 0.313 49 W C 1.031 177.565 176.519 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 2.804 123.154 120.200 0.250 0.000 2.081 50 E HA 0.172 4.514 4.350 -0.015 0.000 0.281 50 E C -0.532 176.156 176.600 0.147 0.000 0.986 50 E CA -0.285 56.209 56.400 0.157 0.000 0.796 50 E CB 0.919 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 5.556 120.177 114.554 0.112 0.000 2.797 51 T HA 0.514 4.856 4.350 -0.015 0.000 0.279 51 T C -0.161 174.563 174.700 0.040 0.000 0.991 51 T CA -0.854 61.281 62.100 0.058 0.000 0.979 51 T CB 0.529 69.412 68.868 0.024 0.000 0.943 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 I N 2.231 122.820 120.570 0.031 0.000 2.646 52 I HA 0.706 4.867 4.170 -0.015 0.000 0.299 52 I C -1.070 175.089 176.117 0.071 0.000 1.036 52 I CA -0.985 60.346 61.300 0.053 0.000 1.074 52 I CB 2.379 40.418 38.000 0.066 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.823 122.572 118.700 0.081 0.000 2.357 53 N HA 0.716 5.447 4.740 -0.015 0.000 0.284 53 N C -1.086 174.481 175.510 0.095 0.000 1.236 53 N CA -0.232 52.880 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 0.683 nan 8.380 nan 0.000 0.478 61 E N 0.157 120.252 120.200 -0.176 0.000 2.630 61 E HA 0.159 4.501 4.350 -0.015 0.000 0.218 61 E C 0.871 177.420 176.600 -0.085 0.000 0.977 61 E CA 0.304 56.614 56.400 -0.149 0.000 1.038 61 E CB 1.499 31.135 29.700 -0.106 0.000 1.051 61 E HN 0.368 nan 8.360 nan 0.000 0.487 62 G N 1.692 110.445 108.800 -0.078 0.000 2.882 62 G HA2 -0.125 3.827 3.960 -0.015 0.000 0.206 62 G HA3 -0.125 3.827 3.960 -0.015 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 0.212 nan 8.290 nan 0.000 0.524 63 V N 0.093 119.922 119.914 -0.142 0.000 2.828 63 V HA -0.231 3.880 4.120 -0.015 0.000 0.260 63 V C 2.005 178.085 176.094 -0.025 0.000 1.101 63 V CA 1.964 64.151 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 1.381 121.625 120.300 -0.092 0.000 2.097 64 Y HA -0.221 4.320 4.550 -0.016 0.000 0.282 64 Y C 2.474 178.357 175.900 -0.029 0.000 1.152 64 Y CA 2.454 60.522 58.100 -0.053 0.000 1.136 64 Y CB -0.153 38.277 38.460 -0.050 0.000 0.975 64 Y HN 0.387 nan 8.280 nan 0.000 0.498 65 E N 0.139 120.295 120.200 -0.074 0.000 2.204 65 E HA -0.157 4.184 4.350 -0.015 0.000 0.194 65 E C 2.277 178.805 176.600 -0.119 0.000 0.989 65 E CA 0.645 56.948 56.400 -0.162 0.000 0.824 65 E CB -0.192 29.520 29.700 0.020 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.030 123.831 122.820 -0.032 0.000 1.873 66 A HA -0.116 4.195 4.320 -0.015 0.000 0.215 66 A C 2.512 180.057 177.584 -0.065 0.000 1.186 66 A CA 0.941 52.995 52.037 0.027 0.000 0.616 66 A CB -0.648 18.475 19.000 0.206 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.015 119.831 119.914 -0.113 0.000 2.255 67 V HA -0.260 3.852 4.120 -0.015 0.000 0.247 67 V C 2.651 178.596 176.094 -0.249 0.000 1.051 67 V CA 2.539 64.733 62.300 -0.176 0.000 1.018 67 V CB -0.722 31.012 31.823 -0.148 0.000 0.641 67 V HN 0.627 nan 8.190 nan 0.000 0.445 68 E N 0.011 120.005 120.200 -0.343 0.000 2.085 68 E HA -0.194 4.148 4.350 -0.015 0.000 0.194 68 E C 2.482 178.963 176.600 -0.197 0.000 0.994 68 E CA 1.643 57.842 56.400 -0.335 0.000 0.801 68 E CB -0.535 28.834 29.700 -0.553 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 S N -0.568 115.038 115.700 -0.158 0.000 2.343 69 S HA -0.137 4.324 4.470 -0.015 0.000 0.219 69 S C 2.013 176.568 174.600 -0.075 0.000 1.033 69 S CA 1.309 59.461 58.200 -0.080 0.000 1.014 69 S CB -0.445 62.731 63.200 -0.039 0.000 0.915 69 S HN 0.341 nan 8.310 nan 0.000 0.435 70 L N 0.755 121.908 121.223 -0.117 0.000 2.127 70 L HA -0.110 4.221 4.340 -0.015 0.000 0.211 70 L C 2.694 179.423 176.870 -0.234 0.000 1.089 70 L CA 1.446 56.196 54.840 -0.151 0.000 0.757 70 L CB -0.333 41.597 42.059 -0.216 0.000 0.899 70 L HN 0.336 nan 8.230 nan 0.000 0.434 71 K N -0.600 119.628 120.400 -0.288 0.000 2.148 71 K HA -0.127 4.185 4.320 -0.015 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 -0.201 0.000 0.942 71 K CB 0.065 32.474 32.500 -0.152 0.000 0.724 71 K HN 0.291 nan 8.250 nan 0.000 0.446 72 R N 0.288 120.792 120.500 0.006 0.000 2.055 72 R HA -0.002 4.330 4.340 -0.015 0.000 0.228 72 R C 1.739 178.090 176.300 0.086 0.000 1.143 72 R CA 1.337 57.467 56.100 0.049 0.000 0.945 72 R CB -0.296 30.019 30.300 0.026 0.000 0.841 72 R HN 0.180 nan 8.270 nan 0.000 0.429 73 N N 0.380 119.127 118.700 0.078 0.000 2.416 73 N HA -0.047 4.685 4.740 -0.015 0.000 0.177 73 N C 0.409 176.018 175.510 0.165 0.000 1.036 73 N CA 0.485 53.604 53.050 0.115 0.000 0.901 73 N CB 0.218 38.767 38.487 0.104 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.672 119.841 120.400 0.188 0.000 3.495 74 K HA -0.185 4.126 4.320 -0.015 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 0.313 0.000 1.231 74 K CB -1.307 31.372 32.500 0.298 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.227 120.916 120.570 0.198 0.000 2.689 75 I HA 0.593 4.754 4.170 -0.015 0.000 0.299 75 I C 0.479 176.693 176.117 0.162 0.000 1.059 75 I CA -0.580 60.840 61.300 0.199 0.000 1.055 75 I CB 2.359 40.503 38.000 0.240 0.000 1.243 75 I HN 0.189 nan 8.210 nan 0.000 0.425 76 G N 5.164 114.064 108.800 0.166 0.000 2.690 76 G HA2 0.646 4.597 3.960 -0.015 0.000 0.291 76 G HA3 0.646 4.597 3.960 -0.015 0.000 0.291 76 G C -2.046 172.955 174.900 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 1.072 122.348 121.223 0.089 0.000 2.439 77 L HA 0.712 5.043 4.340 -0.015 0.000 0.270 77 L C -0.936 175.861 176.870 -0.122 0.000 0.972 77 L CA -0.707 54.146 54.840 0.021 0.000 0.836 77 L CB 1.677 43.742 42.059 0.009 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.696 123.001 120.400 -0.158 0.000 2.512 78 K HA 0.797 5.108 4.320 -0.015 0.000 0.263 78 K C -0.476 175.965 176.600 -0.265 0.000 0.966 78 K CA -0.732 55.397 56.287 -0.264 0.000 0.851 78 K CB 2.131 34.424 32.500 -0.345 0.000 1.395 78 K HN 0.476 nan 8.250 nan 0.000 0.440 79 G N 1.013 109.619 108.800 -0.325 0.000 2.574 79 G HA2 0.412 4.363 3.960 -0.015 0.000 0.248 79 G HA3 0.412 4.363 3.960 -0.015 0.000 0.248 79 G C -0.882 173.829 174.900 -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 -0.225 120.863 121.223 -0.226 0.000 2.331 80 L HA 0.447 4.778 4.340 -0.015 0.000 0.275 80 L C -0.410 176.387 176.870 -0.123 0.000 1.022 80 L CA -0.784 53.959 54.840 -0.162 0.000 0.812 80 L CB 1.553 43.584 42.059 -0.047 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.807 122.109 121.300 0.003 0.000 2.213 81 W HA 0.230 4.892 4.660 0.003 0.000 0.356 81 W C 0.236 176.802 176.519 0.077 0.000 1.273 81 W CA -0.327 57.038 57.345 0.033 0.000 1.391 81 W CB 0.689 30.154 29.460 0.009 0.000 1.187 81 W HN 0.534 nan 8.180 nan 0.000 0.649 82 H N -0.247 119.001 119.070 0.296 0.000 2.481 82 H HA 0.396 4.944 4.556 -0.013 0.000 0.339 82 H C -0.810 174.623 175.328 0.175 0.000 1.131 82 H CA 0.398 56.551 56.048 0.175 0.000 1.301 82 H CB 1.063 30.903 29.762 0.131 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.761 120.903 114.554 -0.686 0.000 2.841 83 T HA 0.305 4.646 4.350 -0.015 0.000 0.285 83 T C -2.560 171.760 174.700 -0.633 0.000 0.991 83 T CA -1.322 60.508 62.100 -0.450 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 0.392 nan 4.420 nan 0.000 0.270 84 P C 0.090 177.269 177.300 -0.202 0.000 1.223 84 P CA -0.431 62.514 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 0.819 123.568 122.820 -0.117 0.000 2.324 85 A HA 0.083 4.394 4.320 -0.015 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 -0.464 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 -0.658 119.695 120.400 -0.078 0.000 2.371 86 D HA 0.021 4.652 4.640 -0.015 0.000 0.242 86 D C 0.094 176.349 176.300 -0.075 0.000 1.218 86 D CA -0.305 53.656 54.000 -0.065 0.000 0.945 86 D CB 0.675 41.443 40.800 -0.054 0.000 1.137 86 D HN 0.036 nan 8.370 nan 0.000 0.464 87 Q N -0.193 119.572 119.800 -0.057 0.000 2.123 87 Q HA -0.055 4.276 4.340 -0.015 0.000 0.199 87 Q C 1.698 177.665 176.000 -0.055 0.000 0.966 87 Q CA 1.382 57.153 55.803 -0.053 0.000 0.845 87 Q CB -0.396 28.319 28.738 -0.039 0.000 0.907 87 Q HN 0.729 nan 8.270 nan 0.000 0.439 88 T N -1.477 113.044 114.554 -0.054 0.000 3.206 88 T HA 0.366 4.707 4.350 -0.015 0.000 0.253 88 T C 0.797 175.455 174.700 -0.069 0.000 1.042 88 T CA 0.036 62.107 62.100 -0.048 0.000 0.931 88 T CB 0.031 68.879 68.868 -0.033 0.000 1.029 88 T HN 0.136 nan 8.240 nan 0.000 0.564 89 G N 1.373 110.104 108.800 -0.115 0.000 2.606 89 G HA2 0.336 4.287 3.960 -0.015 0.000 0.252 89 G HA3 0.336 4.287 3.960 -0.015 0.000 0.252 89 G C 0.593 175.374 174.900 -0.199 0.000 1.206 89 G CA -0.510 44.456 45.100 -0.223 0.000 0.861 89 G HN 0.655 nan 8.290 nan 0.000 0.561 90 H N -1.096 117.935 119.070 -0.065 0.000 2.482 90 H HA 0.398 4.937 4.556 -0.028 0.000 0.286 90 H C 1.205 176.478 175.328 -0.092 0.000 1.017 90 H CA -0.048 55.954 56.048 -0.078 0.000 1.322 90 H CB -0.236 29.472 29.762 -0.089 0.000 1.426 90 H HN 1.218 nan 8.280 nan 0.000 0.546 91 G N -0.407 108.418 108.800 0.042 0.000 2.697 91 G HA2 -0.207 3.745 3.960 -0.015 0.000 0.686 91 G HA3 -0.207 3.745 3.960 -0.015 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 0.815 116.493 115.700 -0.036 0.000 2.426 92 S HA -0.299 4.162 4.470 -0.015 0.000 0.259 92 S C 2.593 177.196 174.600 0.005 0.000 1.096 92 S CA 4.099 62.283 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 2.661 nan 8.310 nan 0.000 0.436 93 L N -0.844 120.354 121.223 -0.041 0.000 4.914 93 L HA -0.244 4.087 4.340 -0.015 0.000 0.443 93 L C 0.720 177.618 176.870 0.047 0.000 1.095 93 L CA 2.150 56.914 54.840 -0.126 0.000 0.975 93 L CB -2.774 39.050 42.059 -0.391 0.000 1.914 93 L HN 0.351 nan 8.230 nan 0.000 0.837 94 N N 0.692 119.507 118.700 0.191 0.000 2.220 94 N HA 0.053 4.784 4.740 -0.015 0.000 0.182 94 N C 1.955 177.561 175.510 0.160 0.000 1.023 94 N CA 2.064 55.286 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 -0.390 119.584 119.914 0.100 0.000 2.427 95 V HA 0.038 4.149 4.120 -0.015 0.000 0.248 95 V C 2.355 178.489 176.094 0.067 0.000 1.051 95 V CA 1.644 64.003 62.300 0.097 0.000 1.048 95 V CB -1.165 30.707 31.823 0.082 0.000 0.666 95 V HN 0.147 nan 8.190 nan 0.000 0.456 96 A N 0.944 123.784 122.820 0.033 0.000 1.892 96 A HA -0.218 4.093 4.320 -0.015 0.000 0.218 96 A C 2.224 179.827 177.584 0.033 0.000 1.188 96 A CA 2.460 54.504 52.037 0.012 0.000 0.631 96 A CB -0.877 18.099 19.000 -0.040 0.000 0.822 96 A HN 0.662 nan 8.150 nan 0.000 0.447 97 L N -0.228 121.037 121.223 0.069 0.000 2.012 97 L HA -0.194 4.137 4.340 -0.015 0.000 0.210 97 L C 2.537 179.437 176.870 0.049 0.000 1.073 97 L CA 2.291 57.183 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 0.394 nan 8.230 nan 0.000 0.431 98 R N -0.646 119.886 120.500 0.054 0.000 2.066 98 R HA -0.123 4.209 4.340 -0.015 0.000 0.232 98 R C 2.319 178.654 176.300 0.058 0.000 1.131 98 R CA 1.584 57.706 56.100 0.036 0.000 0.955 98 R CB -0.368 29.948 30.300 0.027 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.737 121.176 120.400 0.065 0.000 2.063 99 K HA -0.180 4.131 4.320 -0.015 0.000 0.208 99 K C 2.119 178.761 176.600 0.070 0.000 1.048 99 K CA 1.460 57.789 56.287 0.070 0.000 0.928 99 K CB 0.015 32.552 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.066 119.766 119.800 0.054 0.000 2.378 100 Q HA 0.008 4.340 4.340 -0.015 0.000 0.205 100 Q C 1.322 177.361 176.000 0.064 0.000 0.954 100 Q CA 0.614 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 4.461 4.340 -0.015 0.000 0.242 101 L C -0.048 176.979 176.870 0.260 0.000 1.136 101 L CA -0.258 54.671 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 1.842 122.348 120.400 0.176 0.000 2.737 102 D HA -0.217 4.414 4.640 -0.015 0.000 0.233 102 D C 0.280 176.714 176.300 0.224 0.000 1.155 102 D CA 0.631 54.749 54.000 0.197 0.000 0.667 102 D CB -0.747 40.170 40.800 0.194 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.299 121.942 120.570 0.122 0.000 2.352 103 I HA -0.039 4.123 4.170 -0.015 0.000 0.303 103 I C 1.564 177.623 176.117 -0.098 0.000 1.194 103 I CA -0.374 60.910 61.300 -0.027 0.000 1.518 103 I CB -0.723 37.231 38.000 -0.076 0.000 1.489 103 I HN 0.119 nan 8.210 nan 0.000 0.702 104 Y N 3.224 123.480 120.300 -0.072 0.000 2.523 104 Y HA 0.544 5.084 4.550 -0.017 0.000 0.279 104 Y C 0.858 176.636 175.900 -0.203 0.000 1.139 104 Y CA -0.556 57.481 58.100 -0.104 0.000 1.296 104 Y CB -0.016 38.403 38.460 -0.070 0.000 1.045 104 Y HN 0.403 nan 8.280 nan 0.000 0.538 105 A N 1.493 123.883 122.820 -0.717 0.000 2.304 105 A HA 0.455 4.766 4.320 -0.015 0.000 0.314 105 A C -1.257 176.029 177.584 -0.496 0.000 1.187 105 A CA -0.772 50.820 52.037 -0.743 0.000 0.810 105 A CB 0.283 18.288 19.000 -1.659 0.000 1.183 105 A HN 0.504 nan 8.150 nan 0.000 0.487 106 N N 1.685 120.190 118.700 -0.326 0.000 2.421 106 N HA 0.550 5.282 4.740 -0.015 0.000 0.285 106 N C -1.256 174.154 175.510 -0.168 0.000 1.027 106 N CA -0.240 52.673 53.050 -0.229 0.000 0.918 106 N CB 1.422 39.797 38.487 -0.185 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.091 121.936 119.914 -0.115 0.000 2.448 107 V HA 0.785 4.896 4.120 -0.015 0.000 0.295 107 V C -0.285 175.730 176.094 -0.132 0.000 1.025 107 V CA -0.829 61.401 62.300 -0.117 0.000 0.859 107 V CB 1.026 32.811 31.823 -0.063 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.865 128.581 122.820 -0.174 0.000 2.342 108 A HA 0.900 5.211 4.320 -0.015 0.000 0.323 108 A C -0.933 176.356 177.584 -0.492 0.000 1.125 108 A CA -0.563 51.267 52.037 -0.346 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 2.569 123.456 121.223 -0.560 0.000 2.295 109 L HA 0.411 4.742 4.340 -0.015 0.000 0.281 109 L C -1.393 175.187 176.870 -0.484 0.000 1.018 109 L CA -0.040 54.578 54.840 -0.370 0.000 0.841 109 L CB 0.593 42.574 42.059 -0.131 0.000 1.218 109 L HN 0.691 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 4.899 4.527 -0.016 0.000 0.362 110 F C 0.434 176.266 175.800 0.052 0.000 1.113 110 F CA -0.502 57.521 58.000 0.038 0.000 1.212 110 F CB 0.710 39.723 39.000 0.022 0.000 1.509 110 F HN 0.335 nan 8.300 nan 0.000 0.546 111 K N 2.450 122.948 120.400 0.164 0.000 2.413 111 K HA 0.428 4.740 4.320 -0.015 0.000 0.257 111 K C -0.180 176.503 176.600 0.138 0.000 0.946 111 K CA -0.559 55.818 56.287 0.149 0.000 0.823 111 K CB 1.275 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 3.735 119.513 115.700 0.129 0.000 2.584 112 S HA 0.286 4.747 4.470 -0.015 0.000 0.270 112 S C 0.190 174.853 174.600 0.105 0.000 1.346 112 S CA -0.622 57.641 58.200 0.105 0.000 1.018 112 S CB 0.544 63.801 63.200 0.095 0.000 0.899 112 S HN 0.495 nan 8.310 nan 0.000 0.542 113 L N 1.300 122.566 121.223 0.072 0.000 2.342 113 L HA 0.474 4.805 4.340 -0.015 0.000 0.271 113 L C 1.411 178.320 176.870 0.064 0.000 1.008 113 L CA -0.931 53.944 54.840 0.058 0.000 0.818 113 L CB 1.507 43.548 42.059 -0.031 0.000 1.296 113 L HN 0.775 nan 8.230 nan 0.000 0.427 114 K N 1.949 122.401 120.400 0.088 0.000 2.020 114 K HA -0.120 4.192 4.320 -0.015 0.000 0.212 114 K C 1.348 177.983 176.600 0.058 0.000 1.050 114 K CA 1.707 58.041 56.287 0.080 0.000 0.929 114 K CB -0.135 32.421 32.500 0.093 0.000 0.714 114 K HN 0.872 nan 8.250 nan 0.000 0.443 115 G N 0.190 109.021 108.800 0.052 0.000 3.424 115 G HA2 0.242 4.193 3.960 -0.015 0.000 0.263 115 G HA3 0.242 4.193 3.960 -0.015 0.000 0.263 115 G C -0.819 174.099 174.900 0.031 0.000 1.310 115 G CA -0.292 44.835 45.100 0.045 0.000 1.089 115 G HN 0.055 nan 8.290 nan 0.000 0.534 116 V N 0.499 120.429 119.914 0.027 0.000 2.525 116 V HA 0.263 4.375 4.120 -0.015 0.000 0.299 116 V C -0.330 175.776 176.094 0.021 0.000 1.034 116 V CA -1.501 60.809 62.300 0.016 0.000 0.863 116 V CB 1.793 33.620 31.823 0.007 0.000 0.999 116 V HN 0.506 nan 8.190 nan 0.000 0.423 117 K N 2.252 122.660 120.400 0.014 0.000 2.382 117 K HA 0.470 4.781 4.320 -0.015 0.000 0.286 117 K C 0.151 176.759 176.600 0.014 0.000 1.062 117 K CA -0.091 56.205 56.287 0.015 0.000 1.000 117 K CB 0.232 32.738 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 4.654 4.350 -0.015 0.000 0.292 118 T C 0.737 175.450 174.700 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 0.473 120.982 120.500 0.015 0.000 2.096 119 R HA 0.131 4.462 4.340 -0.015 0.000 0.235 119 R C -0.054 176.263 176.300 0.028 0.000 1.127 119 R CA 1.249 57.358 56.100 0.016 0.000 0.968 119 R CB -0.337 29.967 30.300 0.007 0.000 0.861 119 R HN 0.727 nan 8.270 nan 0.000 0.440 120 I N 1.306 121.894 120.570 0.030 0.000 2.418 120 I HA 0.388 4.549 4.170 -0.015 0.000 0.287 120 I C -2.416 173.749 176.117 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 39.921 38.000 0.034 0.000 1.264 120 I HN -0.029 nan 8.210 nan 0.000 0.438 121 P HA 0.473 nan 4.420 nan 0.000 0.285 121 P C -1.104 176.330 177.300 0.223 0.000 1.285 121 P CA -0.467 62.710 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 -1.004 119.504 120.400 0.180 0.000 2.760 122 D HA -0.168 4.463 4.640 -0.015 0.000 0.244 122 D C -0.484 176.018 176.300 0.336 0.000 1.123 122 D CA 0.900 55.025 54.000 0.207 0.000 0.719 122 D CB -1.347 39.536 40.800 0.137 0.000 1.045 122 D HN 0.385 nan 8.370 nan 0.000 0.426 123 I N -0.322 120.371 120.570 0.205 0.000 2.433 123 I HA 0.482 4.643 4.170 -0.015 0.000 0.292 123 I C -1.098 175.098 176.117 0.131 0.000 1.001 123 I CA -0.622 60.743 61.300 0.108 0.000 1.119 123 I CB 1.817 39.785 38.000 -0.052 0.000 1.289 123 I HN -0.162 nan 8.210 nan 0.000 0.438 124 D N 8.206 128.693 120.400 0.144 0.000 2.328 124 D HA 0.403 5.034 4.640 -0.015 0.000 0.243 124 D C -1.684 174.716 176.300 0.167 0.000 1.324 124 D CA -0.224 53.869 54.000 0.156 0.000 0.966 124 D CB 0.994 41.882 40.800 0.146 0.000 1.324 124 D HN 0.515 nan 8.370 nan 0.000 0.549 125 L N 0.431 121.772 121.223 0.196 0.000 2.393 125 L HA 0.760 5.091 4.340 -0.015 0.000 0.260 125 L C -1.147 175.878 176.870 0.257 0.000 1.002 125 L CA -0.891 54.075 54.840 0.210 0.000 0.818 125 L CB 1.804 43.982 42.059 0.197 0.000 1.369 125 L HN 0.095 nan 8.230 nan 0.000 0.412 126 I N 1.757 122.447 120.570 0.200 0.000 2.509 126 I HA 0.636 4.797 4.170 -0.015 0.000 0.293 126 I C -0.983 175.205 176.117 0.118 0.000 1.020 126 I CA -1.115 60.275 61.300 0.149 0.000 1.088 126 I CB 2.322 40.381 38.000 0.099 0.000 1.267 126 I HN 0.378 nan 8.210 nan 0.000 0.430 127 V N 6.938 126.925 119.914 0.123 0.000 2.376 127 V HA 0.434 4.545 4.120 -0.015 0.000 0.287 127 V C -0.081 176.004 176.094 -0.014 0.000 1.015 127 V CA -0.383 61.967 62.300 0.083 0.000 0.834 127 V CB 1.725 33.670 31.823 0.203 0.000 1.001 127 V HN 0.460 nan 8.190 nan 0.000 0.428 128 I N 6.364 126.903 120.570 -0.052 0.000 2.321 128 I HA 0.585 4.746 4.170 -0.015 0.000 0.291 128 I C 0.291 176.382 176.117 -0.043 0.000 0.998 128 I CA -0.478 60.778 61.300 -0.074 0.000 1.227 128 I CB 1.292 39.257 38.000 -0.058 0.000 1.368 128 I HN 0.693 nan 8.210 nan 0.000 0.466 129 R N 4.934 125.383 120.500 -0.084 0.000 2.803 129 R HA 0.510 4.842 4.340 -0.015 0.000 0.276 129 R C -0.692 175.541 176.300 -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 32.263 30.300 -0.156 0.000 1.179 129 R HN 0.384 nan 8.270 nan 0.000 0.472 130 E N 1.521 121.674 120.200 -0.078 0.000 2.313 130 E HA 0.078 4.420 4.350 -0.015 0.000 0.276 130 E C -0.462 176.054 176.600 -0.139 0.000 1.031 130 E CA -0.188 56.185 56.400 -0.045 0.000 0.857 130 E CB 1.136 30.860 29.700 0.040 0.000 1.040 130 E HN 0.638 nan 8.360 nan 0.000 0.408 131 N N 1.248 119.900 118.700 -0.080 0.000 2.415 131 N HA -0.067 4.664 4.740 -0.015 0.000 0.174 131 N C 1.342 176.853 175.510 0.001 0.000 1.048 131 N CA 1.094 54.091 53.050 -0.089 0.000 0.895 131 N CB 0.355 38.805 38.487 -0.061 0.000 1.036 131 N HN 0.541 nan 8.380 nan 0.000 0.449 132 T N -3.130 111.447 114.554 0.038 0.000 3.040 132 T HA 0.263 4.604 4.350 -0.015 0.000 0.250 132 T C 0.768 175.509 174.700 0.069 0.000 1.058 132 T CA 0.062 62.207 62.100 0.075 0.000 0.988 132 T CB 1.145 70.060 68.868 0.079 0.000 0.993 132 T HN 0.029 nan 8.240 nan 0.000 0.519 133 E N -0.497 119.725 120.200 0.036 0.000 2.475 133 E HA 0.538 4.879 4.350 -0.015 0.000 0.221 133 E C 0.777 177.377 176.600 -0.000 0.000 0.793 133 E CA -0.338 56.078 56.400 0.026 0.000 0.922 133 E CB 1.241 30.951 29.700 0.017 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.869 109.650 108.800 -0.030 0.000 2.550 134 G HA2 -0.338 3.613 3.960 -0.015 0.000 0.277 134 G HA3 -0.338 3.613 3.960 -0.015 0.000 0.277 134 G C 0.504 175.391 174.900 -0.022 0.000 1.190 134 G CA 0.581 45.628 45.100 -0.088 0.000 0.971 134 G HN 0.648 nan 8.290 nan 0.000 0.559 135 E N 0.281 120.468 120.200 -0.021 0.000 2.511 135 E HA 0.094 4.435 4.350 -0.015 0.000 0.196 135 E C 1.423 178.161 176.600 0.229 0.000 1.066 135 E CA 0.719 57.162 56.400 0.071 0.000 0.871 135 E CB 0.068 29.790 29.700 0.037 0.000 0.863 135 E HN 0.388 nan 8.360 nan 0.000 0.520 136 F N 2.135 122.032 119.950 -0.087 0.000 2.660 136 F HA 0.107 4.629 4.527 -0.008 0.000 0.302 136 F C 1.986 177.761 175.800 -0.043 0.000 1.103 136 F CA -0.366 57.596 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 -1.020 114.748 115.700 0.112 0.000 2.489 137 S HA 0.124 4.585 4.470 -0.015 0.000 0.228 137 S C 1.827 176.441 174.600 0.023 0.000 0.995 137 S CA 0.487 58.723 58.200 0.059 0.000 0.934 137 S CB -0.611 62.614 63.200 0.041 0.000 0.771 137 S HN 0.480 nan 8.310 nan 0.000 0.522 138 G N 1.234 110.031 108.800 -0.004 0.000 2.338 138 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.296 138 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.296 138 G C -0.301 174.592 174.900 -0.012 0.000 1.040 138 G CA 0.458 45.538 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 5.006 4.340 -0.015 0.000 0.284 139 L C 0.335 177.213 176.870 0.013 0.000 1.013 139 L CA -0.616 54.237 54.840 0.022 0.000 0.824 139 L CB 1.235 43.317 42.059 0.038 0.000 1.221 139 L HN 0.584 nan 8.230 nan 0.000 0.418 140 E N 3.350 123.562 120.200 0.020 0.000 2.392 140 E HA 0.570 4.911 4.350 -0.015 0.000 0.279 140 E C -1.649 174.968 176.600 0.028 0.000 0.964 140 E CA -0.932 55.444 56.400 -0.041 0.000 0.777 140 E CB 2.522 32.177 29.700 -0.076 0.000 1.249 140 E HN 0.613 nan 8.360 nan 0.000 0.449 141 H N -0.152 118.909 119.070 -0.014 0.000 3.017 141 H HA 0.456 5.000 4.556 -0.021 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 2.059 31.815 29.762 -0.010 0.000 1.860 141 H HN 0.672 nan 8.280 nan 0.000 0.542 142 E N 1.532 121.815 120.200 0.139 0.000 2.141 142 E HA 0.234 4.576 4.350 -0.015 0.000 0.259 142 E C 0.315 176.997 176.600 0.137 0.000 0.883 142 E CA -0.327 56.119 56.400 0.077 0.000 0.744 142 E CB 1.275 30.994 29.700 0.032 0.000 1.150 142 E HN 0.686 nan 8.360 nan 0.000 0.420 143 S N 2.879 118.680 115.700 0.168 0.000 2.349 143 S HA -0.102 4.360 4.470 -0.015 0.000 0.216 143 S C 1.192 175.827 174.600 0.059 0.000 1.033 143 S CA 1.097 59.375 58.200 0.131 0.000 1.021 143 S CB -0.639 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 -1.103 118.836 119.914 0.042 0.000 2.994 144 V HA 0.625 4.736 4.120 -0.015 0.000 0.318 144 V C -2.946 173.159 176.094 0.018 0.000 1.085 144 V CA -3.142 59.172 62.300 0.024 0.000 0.998 144 V CB 0.982 32.815 31.823 0.017 0.000 1.063 144 V HN 0.187 nan 8.190 nan 0.000 0.447 145 P HA 0.221 nan 4.420 nan 0.000 0.263 145 P C 0.859 178.160 177.300 0.002 0.000 1.195 145 P CA 1.672 64.775 63.100 0.005 0.000 0.762 145 P CB 0.728 32.429 31.700 0.003 0.000 0.799 146 G N 1.710 110.509 108.800 -0.002 0.000 2.195 146 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.246 146 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.246 146 G C -0.176 174.719 174.900 -0.008 0.000 0.984 146 G CA -0.080 45.017 45.100 -0.006 0.000 0.633 146 G HN 0.549 nan 8.290 nan 0.000 0.525 147 V N 1.149 121.060 119.914 -0.005 0.000 2.378 147 V HA 0.688 4.799 4.120 -0.015 0.000 0.288 147 V C 0.048 176.129 176.094 -0.023 0.000 1.016 147 V CA -0.793 61.502 62.300 -0.010 0.000 0.840 147 V CB 1.792 33.617 31.823 0.003 0.000 0.994 147 V HN 0.282 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 4.611 4.120 -0.015 0.000 0.302 148 V C -0.275 175.730 176.094 -0.149 0.000 1.035 148 V CA -0.633 61.609 62.300 -0.096 0.000 0.873 148 V CB 2.151 33.927 31.823 -0.078 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.999 122.018 120.200 -0.302 0.000 2.176 149 E HA 0.492 4.833 4.350 -0.015 0.000 0.267 149 E C -0.803 175.596 176.600 -0.336 0.000 0.893 149 E CA -0.294 55.908 56.400 -0.330 0.000 0.761 149 E CB 2.018 31.475 29.700 -0.405 0.000 1.133 149 E HN 0.605 nan 8.360 nan 0.000 0.409 150 S N 4.267 119.864 115.700 -0.172 0.000 2.433 150 S HA 0.401 4.862 4.470 -0.015 0.000 0.310 150 S C -0.568 173.992 174.600 -0.067 0.000 1.097 150 S CA -0.726 57.407 58.200 -0.112 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 5.083 126.284 121.223 -0.036 0.000 2.290 151 L HA 0.509 4.840 4.340 -0.015 0.000 0.284 151 L C 0.373 177.246 176.870 0.004 0.000 1.078 151 L CA -0.406 54.435 54.840 0.002 0.000 0.815 151 L CB 0.866 42.949 42.059 0.039 0.000 1.162 151 L HN 0.588 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 4.791 4.320 -0.015 0.000 0.265 152 K C -1.185 175.420 176.600 0.007 0.000 1.039 152 K CA -0.552 55.736 56.287 0.001 0.000 0.920 152 K CB 1.337 33.830 32.500 -0.013 0.000 1.160 152 K HN 0.382 nan 8.250 nan 0.000 0.451 153 V N 5.593 125.514 119.914 0.012 0.000 2.509 153 V HA 0.394 4.505 4.120 -0.015 0.000 0.284 153 V C 0.056 176.161 176.094 0.017 0.000 1.047 153 V CA -0.429 61.882 62.300 0.018 0.000 0.952 153 V CB 1.429 33.265 31.823 0.023 0.000 0.988 153 V HN 0.809 nan 8.190 nan 0.000 0.469 154 M N 4.661 124.278 119.600 0.029 0.000 2.213 154 M HA 0.402 4.874 4.480 -0.015 0.000 0.286 154 M C -0.464 175.866 176.300 0.049 0.000 1.008 154 M CA -0.278 55.051 55.300 0.048 0.000 0.937 154 M CB 1.953 34.593 32.600 0.066 0.000 1.600 154 M HN 0.809 nan 8.290 nan 0.000 0.450 155 T N -0.912 113.670 114.554 0.046 0.000 2.876 155 T HA 0.517 4.858 4.350 -0.015 0.000 0.289 155 T C 0.826 175.541 174.700 0.025 0.000 1.014 155 T CA -0.841 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 2.075 122.586 120.500 0.018 0.000 2.096 156 R HA -0.054 4.277 4.340 -0.015 0.000 0.240 156 R C -1.103 175.192 176.300 -0.008 0.000 1.139 156 R CA 1.855 57.959 56.100 0.008 0.000 0.952 156 R CB -1.639 28.665 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 64.713 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 -1.225 119.139 120.400 -0.060 0.000 2.209 158 K HA -0.064 4.247 4.320 -0.015 0.000 0.204 158 K C 1.870 178.430 176.600 -0.066 0.000 1.048 158 K CA 1.521 57.752 56.287 -0.093 0.000 0.940 158 K CB -0.486 31.988 32.500 -0.044 0.000 0.729 158 K HN 0.172 nan 8.250 nan 0.000 0.451 159 T N 0.427 114.968 114.554 -0.021 0.000 2.937 159 T HA -0.042 4.299 4.350 -0.015 0.000 0.260 159 T C 1.447 176.111 174.700 -0.060 0.000 1.051 159 T CA 0.756 62.844 62.100 -0.019 0.000 1.141 159 T CB 0.045 68.916 68.868 0.005 0.000 0.879 159 T HN 0.257 nan 8.240 nan 0.000 0.459 160 E N 0.960 121.136 120.200 -0.039 0.000 2.110 160 E HA -0.116 4.226 4.350 -0.015 0.000 0.193 160 E C 2.388 178.993 176.600 0.008 0.000 0.988 160 E CA 0.726 57.120 56.400 -0.010 0.000 0.804 160 E CB -0.014 29.686 29.700 0.001 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.534 121.005 120.500 -0.048 0.000 2.082 161 R HA -0.190 4.141 4.340 -0.015 0.000 0.234 161 R C 2.379 178.720 176.300 0.068 0.000 1.136 161 R CA 1.584 57.634 56.100 -0.082 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 0.843 121.447 120.570 0.057 0.000 2.286 162 I HA -0.160 4.001 4.170 -0.015 0.000 0.248 162 I C 2.060 178.262 176.117 0.143 0.000 1.115 162 I CA 1.566 62.980 61.300 0.191 0.000 1.392 162 I CB -0.299 37.784 38.000 0.139 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 -0.245 4.067 4.320 -0.015 0.000 0.217 163 A C 2.468 180.125 177.584 0.122 0.000 1.186 163 A CA 1.961 54.001 52.037 0.005 0.000 0.624 163 A CB -0.675 18.338 19.000 0.022 0.000 0.822 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 R N -2.048 118.562 120.500 0.184 0.000 2.075 164 R HA -0.079 4.253 4.340 -0.015 0.000 0.232 164 R C 2.081 178.475 176.300 0.156 0.000 1.126 164 R CA 1.401 57.618 56.100 0.195 0.000 0.963 164 R CB -0.631 29.824 30.300 0.259 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.962 121.974 119.950 0.103 0.000 2.091 165 F HA -0.293 4.228 4.527 -0.011 0.000 0.299 165 F C 2.343 178.162 175.800 0.031 0.000 1.103 165 F CA 1.700 59.763 58.000 0.104 0.000 1.228 165 F CB -0.288 38.809 39.000 0.161 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.121 123.015 122.820 0.123 0.000 1.877 166 A HA -0.161 4.151 4.320 -0.015 0.000 0.216 166 A C 2.060 179.487 177.584 -0.262 0.000 1.186 166 A CA 1.858 53.825 52.037 -0.118 0.000 0.620 166 A CB -1.492 17.346 19.000 -0.270 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.627 120.424 119.950 -0.255 0.000 2.113 167 F HA -0.133 4.385 4.527 -0.014 0.000 0.297 167 F C 2.193 177.801 175.800 -0.320 0.000 1.103 167 F CA 1.525 59.249 58.000 -0.460 0.000 1.248 167 F CB -0.687 37.584 39.000 -1.215 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.209 120.128 120.400 -0.103 0.000 2.133 168 D HA -0.262 4.369 4.640 -0.015 0.000 0.192 168 D C 2.132 178.397 176.300 -0.058 0.000 1.001 168 D CA 1.438 55.453 54.000 0.025 0.000 0.844 168 D CB -0.829 39.976 40.800 0.008 0.000 0.944 168 D HN 0.238 nan 8.370 nan 0.000 0.447 169 F N 1.324 121.082 119.950 -0.320 0.000 2.102 169 F HA -0.171 4.348 4.527 -0.013 0.000 0.298 169 F C 2.250 178.055 175.800 0.008 0.000 1.105 169 F CA 1.716 59.574 58.000 -0.237 0.000 1.239 169 F CB -0.236 38.498 39.000 -0.443 0.000 0.991 169 F HN -0.052 nan 8.300 nan 0.000 0.474 170 A N -0.186 122.769 122.820 0.225 0.000 1.933 170 A HA -0.202 4.109 4.320 -0.015 0.000 0.218 170 A C 2.291 179.931 177.584 0.093 0.000 1.175 170 A CA 1.764 53.917 52.037 0.193 0.000 0.628 170 A CB -0.745 18.358 19.000 0.171 0.000 0.814 170 A HN 0.453 nan 8.150 nan 0.000 0.444 171 K N -0.194 120.249 120.400 0.071 0.000 2.025 171 K HA -0.150 4.161 4.320 -0.015 0.000 0.207 171 K C 2.207 178.758 176.600 -0.081 0.000 1.049 171 K CA 1.643 57.956 56.287 0.045 0.000 0.933 171 K CB -0.170 32.398 32.500 0.112 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.302 119.971 120.400 -0.212 0.000 2.103 172 K HA -0.169 4.142 4.320 -0.015 0.000 0.207 172 K C 0.551 176.781 176.600 -0.617 0.000 1.048 172 K CA 1.499 57.506 56.287 -0.466 0.000 0.930 172 K CB -0.003 32.081 32.500 -0.694 0.000 0.716 172 K HN 0.195 nan 8.250 nan 0.000 0.444 173 Y N 1.411 121.541 120.300 -0.283 0.000 2.756 173 Y HA 0.257 4.798 4.550 -0.015 0.000 0.300 173 Y C -0.480 175.357 175.900 -0.105 0.000 1.113 173 Y CA -0.778 57.178 58.100 -0.241 0.000 1.291 173 Y CB 0.068 38.280 38.460 -0.413 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 0.011 0.000 2.678 174 N HA -0.207 4.524 4.740 -0.015 0.000 0.268 174 N C -0.805 174.754 175.510 0.082 0.000 1.010 174 N CA 0.629 53.703 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 1.110 121.674 120.500 0.107 0.000 2.346 175 R HA 0.212 4.544 4.340 -0.015 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 0.281 120.751 120.400 0.117 0.000 2.262 176 K HA 0.183 4.494 4.320 -0.015 0.000 0.200 176 K C -0.255 176.423 176.600 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 0.578 5.040 4.470 -0.015 0.000 0.301 177 S C -1.392 173.294 174.600 0.144 0.000 1.092 177 S CA -0.878 57.411 58.200 0.148 0.000 1.030 177 S CB 2.428 65.712 63.200 0.140 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.860 122.863 119.914 0.148 0.000 2.483 178 V HA 0.565 4.677 4.120 -0.015 0.000 0.297 178 V C -0.529 175.615 176.094 0.084 0.000 1.027 178 V CA -0.449 61.884 62.300 0.056 0.000 0.855 178 V CB 2.082 33.831 31.823 -0.124 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.027 118.623 114.554 0.070 0.000 2.824 179 T HA 0.694 5.036 4.350 -0.015 0.000 0.282 179 T C -0.062 174.694 174.700 0.094 0.000 0.993 179 T CA -0.353 61.816 62.100 0.114 0.000 0.967 179 T CB 1.727 70.693 68.868 0.164 0.000 0.960 179 T HN 0.858 nan 8.240 nan 0.000 0.441 180 A N 3.100 126.011 122.820 0.152 0.000 2.276 180 A HA 0.654 4.965 4.320 -0.015 0.000 0.300 180 A C 0.013 177.790 177.584 0.322 0.000 1.235 180 A CA -0.545 51.639 52.037 0.246 0.000 0.867 180 A CB 0.218 19.354 19.000 0.226 0.000 1.137 180 A HN 0.706 nan 8.150 nan 0.000 0.527 181 V N 4.602 124.681 119.914 0.276 0.000 2.465 181 V HA 0.566 4.678 4.120 -0.015 0.000 0.279 181 V C 0.109 176.333 176.094 0.217 0.000 1.045 181 V CA 0.046 62.425 62.300 0.132 0.000 0.938 181 V CB 0.530 32.349 31.823 -0.006 0.000 0.986 181 V HN 1.218 nan 8.190 nan 0.000 0.467 182 H N 2.750 121.804 119.070 -0.026 0.000 2.918 182 H HA 0.734 5.281 4.556 -0.015 0.000 0.303 182 H C -0.781 174.466 175.328 -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 0.261 nan 8.280 nan 0.000 0.533 183 K N -0.039 120.397 120.400 0.059 0.000 3.165 183 K HA 0.553 4.864 4.320 -0.015 0.000 0.206 183 K C 0.293 176.996 176.600 0.172 0.000 1.123 183 K CA 0.307 56.574 56.287 -0.035 0.000 0.978 183 K CB 0.167 32.637 32.500 -0.051 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.665 123.765 122.820 0.468 0.000 2.168 184 A HA -0.109 4.202 4.320 -0.015 0.000 0.215 184 A C 1.384 179.074 177.584 0.177 0.000 1.152 184 A CA 1.220 53.440 52.037 0.304 0.000 0.716 184 A CB -0.520 18.605 19.000 0.208 0.000 0.794 184 A HN 0.607 nan 8.150 nan 0.000 0.465 185 N N -0.161 118.631 118.700 0.153 0.000 2.494 185 N HA 0.011 4.742 4.740 -0.015 0.000 0.182 185 N C 1.086 176.631 175.510 0.059 0.000 1.076 185 N CA 1.088 54.191 53.050 0.089 0.000 0.908 185 N CB -0.161 38.364 38.487 0.064 0.000 0.967 185 N HN 0.557 nan 8.380 nan 0.000 0.449 186 I N -0.630 119.976 120.570 0.060 0.000 3.873 186 I HA 0.189 4.351 4.170 -0.015 0.000 0.284 186 I C 0.382 176.530 176.117 0.051 0.000 1.186 186 I CA 0.194 61.520 61.300 0.043 0.000 1.362 186 I CB 0.335 38.352 38.000 0.029 0.000 1.432 186 I HN -0.093 nan 8.210 nan 0.000 0.454 187 M N 1.764 121.405 119.600 0.069 0.000 3.028 187 M HA 0.251 4.722 4.480 -0.015 0.000 0.296 187 M C 0.603 176.951 176.300 0.079 0.000 1.314 187 M CA -0.036 55.306 55.300 0.070 0.000 1.383 187 M CB 0.462 33.110 32.600 0.080 0.000 1.128 187 M HN 0.009 nan 8.290 nan 0.000 0.544 188 K N 0.278 120.716 120.400 0.064 0.000 2.211 188 K HA -0.091 4.220 4.320 -0.015 0.000 0.203 188 K C 1.325 177.960 176.600 0.057 0.000 1.050 188 K CA 1.000 57.324 56.287 0.061 0.000 0.945 188 K CB 0.164 32.693 32.500 0.048 0.000 0.732 188 K HN 0.381 nan 8.250 nan 0.000 0.451 189 L N -0.185 121.070 121.223 0.053 0.000 2.121 189 L HA 0.074 4.405 4.340 -0.015 0.000 0.200 189 L C 2.328 179.236 176.870 0.064 0.000 1.077 189 L CA 1.706 56.577 54.840 0.051 0.000 0.766 189 L CB -1.317 40.767 42.059 0.041 0.000 0.931 189 L HN 0.194 nan 8.230 nan 0.000 0.452 190 G N -0.543 108.296 108.800 0.065 0.000 2.604 190 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.216 190 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.216 190 G C 1.148 176.111 174.900 0.106 0.000 1.265 190 G CA 0.976 46.117 45.100 0.070 0.000 0.804 190 G HN 0.333 nan 8.290 nan 0.000 0.579 191 D N 0.448 120.919 120.400 0.119 0.000 2.219 191 D HA 0.027 4.658 4.640 -0.015 0.000 0.205 191 D C 2.547 178.957 176.300 0.183 0.000 0.970 191 D CA 1.016 55.123 54.000 0.178 0.000 0.851 191 D CB -0.618 40.319 40.800 0.229 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.037 109.909 108.800 0.119 0.000 2.480 192 G HA2 -0.268 3.684 3.960 -0.015 0.000 0.216 192 G HA3 -0.268 3.684 3.960 -0.015 0.000 0.216 192 G C 1.572 176.514 174.900 0.069 0.000 1.200 192 G CA 0.845 45.985 45.100 0.067 0.000 0.782 192 G HN 0.304 nan 8.290 nan 0.000 0.554 193 L N -0.353 120.923 121.223 0.089 0.000 2.013 193 L HA -0.045 4.286 4.340 -0.015 0.000 0.212 193 L C 2.499 179.429 176.870 0.100 0.000 1.073 193 L CA 2.099 56.986 54.840 0.080 0.000 0.753 193 L CB -0.635 41.473 42.059 0.082 0.000 0.890 193 L HN 0.236 nan 8.230 nan 0.000 0.432 194 F N 0.503 120.459 119.950 0.010 0.000 2.069 194 F HA -0.274 4.244 4.527 -0.015 0.000 0.298 194 F C 2.829 178.630 175.800 0.001 0.000 1.113 194 F CA 2.276 60.285 58.000 0.016 0.000 1.214 194 F CB -0.334 38.690 39.000 0.039 0.000 0.978 194 F HN 0.121 nan 8.300 nan 0.000 0.474 195 R N 0.419 121.017 120.500 0.163 0.000 2.096 195 R HA -0.183 4.148 4.340 -0.015 0.000 0.235 195 R C 1.982 178.241 176.300 -0.069 0.000 1.127 195 R CA 1.890 57.972 56.100 -0.030 0.000 0.968 195 R CB -0.400 29.708 30.300 -0.321 0.000 0.861 195 R HN 0.322 nan 8.270 nan 0.000 0.440 196 N N 1.036 119.710 118.700 -0.044 0.000 2.047 196 N HA -0.138 4.594 4.740 -0.015 0.000 0.193 196 N C 1.994 177.484 175.510 -0.034 0.000 1.055 196 N CA 1.752 54.784 53.050 -0.030 0.000 0.847 196 N CB -0.465 38.015 38.487 -0.012 0.000 1.038 196 N HN 0.225 nan 8.380 nan 0.000 0.427 197 I N 1.734 122.275 120.570 -0.047 0.000 2.229 197 I HA -0.289 3.872 4.170 -0.015 0.000 0.250 197 I C 2.032 178.119 176.117 -0.050 0.000 1.096 197 I CA 1.033 62.301 61.300 -0.053 0.000 1.358 197 I CB -0.353 37.603 38.000 -0.073 0.000 1.047 197 I HN 0.120 nan 8.210 nan 0.000 0.422 198 I N 0.783 121.285 120.570 -0.112 0.000 2.110 198 I HA -0.237 3.924 4.170 -0.015 0.000 0.236 198 I C 2.960 179.158 176.117 0.135 0.000 1.068 198 I CA 2.339 63.629 61.300 -0.016 0.000 1.333 198 I CB -1.598 36.308 38.000 -0.156 0.000 1.054 198 I HN 0.395 nan 8.210 nan 0.000 0.402 199 T N -0.975 113.623 114.554 0.072 0.000 2.788 199 T HA -0.253 4.088 4.350 -0.015 0.000 0.268 199 T C 1.727 176.451 174.700 0.039 0.000 1.044 199 T CA 1.650 63.801 62.100 0.085 0.000 1.139 199 T CB -0.570 68.329 68.868 0.052 0.000 0.867 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 E N 1.536 121.747 120.200 0.019 0.000 2.085 200 E HA -0.156 4.185 4.350 -0.015 0.000 0.194 200 E C 2.053 178.649 176.600 -0.007 0.000 0.994 200 E CA 1.586 57.988 56.400 0.003 0.000 0.801 200 E CB -0.296 29.404 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 0.007 0.000 3.891 201 I HA 0.359 4.520 4.170 -0.015 0.000 0.331 201 I C 1.270 177.308 176.117 -0.133 0.000 1.406 201 I CA 0.394 61.694 61.300 -0.001 0.000 1.139 201 I CB 0.381 38.421 38.000 0.068 0.000 1.056 201 I HN 0.049 nan 8.210 nan 0.000 0.399 202 G N 0.429 109.074 108.800 -0.259 0.000 3.020 202 G HA2 0.126 4.077 3.960 -0.015 0.000 0.217 202 G HA3 0.126 4.077 3.960 -0.015 0.000 0.217 202 G C 1.211 175.951 174.900 -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 4.423 4.340 -0.015 0.000 0.212 203 Q C 2.128 178.088 176.000 -0.067 0.000 0.925 203 Q CA 0.603 56.365 55.803 -0.068 0.000 0.901 203 Q CB 0.191 28.910 28.738 -0.031 0.000 1.020 203 Q HN 0.475 nan 8.270 nan 0.000 0.545 204 K N 0.410 120.770 120.400 -0.066 0.000 2.379 204 K HA 0.160 4.471 4.320 -0.015 0.000 0.194 204 K C 0.050 176.588 176.600 -0.103 0.000 1.031 204 K CA 0.404 56.651 56.287 -0.066 0.000 1.037 204 K CB 0.495 32.967 32.500 -0.046 0.000 0.824 204 K HN 0.087 nan 8.250 nan 0.000 0.516 205 E N 0.216 120.339 120.200 -0.128 0.000 2.392 205 E HA 0.256 4.597 4.350 -0.015 0.000 0.269 205 E C -1.093 175.363 176.600 -0.240 0.000 0.924 205 E CA -1.387 54.846 56.400 -0.277 0.000 0.784 205 E CB 0.787 30.286 29.700 -0.335 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.927 118.261 120.300 -0.187 0.000 3.037 206 Y HA -0.158 4.383 4.550 -0.014 0.000 0.204 206 Y C -2.002 173.780 175.900 -0.197 0.000 1.275 206 Y CA -0.007 57.966 58.100 -0.212 0.000 1.066 206 Y CB -1.811 36.411 38.460 -0.396 0.000 1.305 206 Y HN 0.533 nan 8.280 nan 0.000 0.499 207 P HA -0.053 nan 4.420 nan 0.000 0.229 207 P C 1.135 178.438 177.300 0.005 0.000 1.160 207 P CA 1.219 64.300 63.100 -0.033 0.000 0.777 207 P CB 0.341 32.014 31.700 -0.044 0.000 0.814 208 D N -0.653 119.761 120.400 0.023 0.000 2.312 208 D HA 0.022 4.654 4.640 -0.015 0.000 0.211 208 D C 0.893 177.236 176.300 0.073 0.000 0.964 208 D CA 0.665 54.690 54.000 0.042 0.000 0.877 208 D CB 0.072 40.896 40.800 0.040 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.183 121.813 120.570 0.100 0.000 2.437 209 I HA 0.113 4.274 4.170 -0.015 0.000 0.298 209 I C -0.047 176.157 176.117 0.145 0.000 0.984 209 I CA -0.770 60.621 61.300 0.152 0.000 1.214 209 I CB 1.410 39.565 38.000 0.259 0.000 1.365 209 I HN -0.377 nan 8.210 nan 0.000 0.469 210 D N 5.565 126.057 120.400 0.153 0.000 2.352 210 D HA 0.231 4.863 4.640 -0.015 0.000 0.245 210 D C -0.251 176.161 176.300 0.187 0.000 1.224 210 D CA 0.016 54.099 54.000 0.138 0.000 0.879 210 D CB 1.344 42.212 40.800 0.113 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.949 121.975 119.914 0.187 0.000 2.567 211 V HA 0.623 4.734 4.120 -0.015 0.000 0.289 211 V C 0.568 176.759 176.094 0.162 0.000 1.049 211 V CA -0.494 61.944 62.300 0.230 0.000 0.969 211 V CB 1.432 33.407 31.823 0.253 0.000 0.995 211 V HN 0.671 nan 8.190 nan 0.000 0.471 212 S N 2.199 117.997 115.700 0.164 0.000 2.615 212 S HA 0.760 5.221 4.470 -0.015 0.000 0.269 212 S C -0.847 173.850 174.600 0.161 0.000 1.161 212 S CA -0.885 57.402 58.200 0.146 0.000 0.817 212 S CB 1.864 65.151 63.200 0.145 0.000 1.131 212 S HN 0.648 nan 8.310 nan 0.000 0.467 213 S N 0.267 116.072 115.700 0.174 0.000 2.648 213 S HA 0.875 5.336 4.470 -0.015 0.000 0.305 213 S C -0.913 173.835 174.600 0.246 0.000 1.094 213 S CA -0.793 57.555 58.200 0.247 0.000 0.983 213 S CB 1.418 64.775 63.200 0.261 0.000 1.101 213 S HN 0.905 nan 8.310 nan 0.000 0.514 214 I N 0.950 121.666 120.570 0.242 0.000 2.787 214 I HA 0.401 4.562 4.170 -0.015 0.000 0.294 214 I C -1.738 174.245 176.117 -0.224 0.000 1.365 214 I CA -0.936 60.404 61.300 0.067 0.000 1.029 214 I CB 1.149 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 0.078 4.239 4.170 -0.015 0.000 0.285 215 I C 1.349 177.247 176.117 -0.366 0.000 1.080 215 I CA -0.091 60.911 61.300 -0.496 0.000 1.404 215 I CB 1.539 39.350 38.000 -0.315 0.000 1.403 215 I HN 0.541 nan 8.210 nan 0.000 0.539 216 V N 6.246 125.869 119.914 -0.486 0.000 2.324 216 V HA -0.311 3.801 4.120 -0.015 0.000 0.250 216 V C 2.134 178.041 176.094 -0.313 0.000 1.060 216 V CA 2.818 64.825 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 -0.581 119.665 120.400 -0.258 0.000 2.097 217 D HA -0.255 4.376 4.640 -0.015 0.000 0.197 217 D C 2.062 178.297 176.300 -0.109 0.000 0.984 217 D CA 1.959 55.863 54.000 -0.159 0.000 0.826 217 D CB -1.213 39.511 40.800 -0.126 0.000 0.973 217 D HN 0.648 nan 8.370 nan 0.000 0.460 218 N N 0.930 119.569 118.700 -0.101 0.000 2.244 218 N HA -0.123 4.608 4.740 -0.015 0.000 0.183 218 N C 1.906 177.414 175.510 -0.005 0.000 1.016 218 N CA 1.224 54.248 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 0.566 123.354 122.820 -0.053 0.000 1.902 219 A HA -0.086 4.225 4.320 -0.015 0.000 0.217 219 A C 2.421 179.971 177.584 -0.056 0.000 1.181 219 A CA 1.688 53.694 52.037 -0.051 0.000 0.623 219 A CB -0.750 18.124 19.000 -0.209 0.000 0.818 219 A HN 0.387 nan 8.150 nan 0.000 0.443 220 S N -0.912 114.731 115.700 -0.094 0.000 2.400 220 S HA -0.174 4.288 4.470 -0.015 0.000 0.232 220 S C 1.995 176.580 174.600 -0.025 0.000 1.025 220 S CA 1.656 59.809 58.200 -0.078 0.000 0.993 220 S CB -0.335 62.812 63.200 -0.087 0.000 0.808 220 S HN 0.644 nan 8.310 nan 0.000 0.478 221 M N 0.657 120.254 119.600 -0.005 0.000 2.160 221 M HA -0.096 4.375 4.480 -0.015 0.000 0.264 221 M C 2.138 178.467 176.300 0.049 0.000 1.073 221 M CA 1.358 56.664 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 0.367 120.232 119.800 0.109 0.000 2.084 222 Q HA -0.061 4.271 4.340 -0.015 0.000 0.202 222 Q C 1.981 178.108 176.000 0.211 0.000 0.978 222 Q CA 2.277 58.171 55.803 0.152 0.000 0.844 222 Q CB -0.510 28.357 28.738 0.215 0.000 0.898 222 Q HN 0.662 nan 8.270 nan 0.000 0.426 223 A N -0.635 122.352 122.820 0.277 0.000 1.940 223 A HA -0.170 4.141 4.320 -0.015 0.000 0.219 223 A C 2.241 179.856 177.584 0.052 0.000 1.176 223 A CA 1.719 53.869 52.037 0.188 0.000 0.631 223 A CB -0.705 18.294 19.000 -0.001 0.000 0.814 223 A HN 0.266 nan 8.150 nan 0.000 0.446 224 V N -1.215 118.711 119.914 0.021 0.000 2.649 224 V HA -0.024 4.088 4.120 -0.015 0.000 0.248 224 V C 2.760 178.853 176.094 -0.001 0.000 1.054 224 V CA 1.721 64.016 62.300 -0.008 0.000 1.073 224 V CB -0.225 31.588 31.823 -0.016 0.000 0.699 224 V HN 0.621 nan 8.190 nan 0.000 0.463 225 A N -0.918 121.910 122.820 0.012 0.000 1.973 225 A HA 0.167 4.478 4.320 -0.015 0.000 0.210 225 A C 1.281 178.870 177.584 0.008 0.000 1.200 225 A CA 0.482 52.524 52.037 0.008 0.000 0.707 225 A CB 0.209 19.214 19.000 0.008 0.000 0.862 225 A HN 0.429 nan 8.150 nan 0.000 0.461 226 K N -0.438 119.964 120.400 0.004 0.000 3.050 226 K HA 0.247 4.559 4.320 -0.015 0.000 0.185 226 K C -2.598 173.967 176.600 -0.058 0.000 1.147 226 K CA -1.188 55.091 56.287 -0.013 0.000 0.916 226 K CB 1.771 34.251 32.500 -0.033 0.000 1.119 226 K HN 0.083 nan 8.250 nan 0.000 0.605 227 P HA -0.049 nan 4.420 nan 0.000 0.229 227 P C 0.495 177.743 177.300 -0.086 0.000 1.160 227 P CA 0.840 63.922 63.100 -0.029 0.000 0.777 227 P CB 0.183 31.814 31.700 -0.115 0.000 0.814 228 H N -0.056 119.003 119.070 -0.018 0.000 2.521 228 H HA -0.082 4.465 4.556 -0.014 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 -0.307 29.448 29.762 -0.011 0.000 1.386 228 H HN 0.320 nan 8.280 nan 0.000 0.567 229 Q N 0.401 120.116 119.800 -0.142 0.000 2.436 229 Q HA -0.053 4.278 4.340 -0.015 0.000 0.209 229 Q C -0.357 175.445 176.000 -0.329 0.000 0.965 229 Q CA 0.505 56.129 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 0.350 nan 8.270 nan 0.000 0.491 230 F N 0.546 120.527 119.950 0.052 0.000 2.397 230 F HA 0.269 4.788 4.527 -0.013 0.000 0.331 230 F C 0.872 176.712 175.800 0.067 0.000 1.090 230 F CA -0.957 57.072 58.000 0.048 0.000 1.065 230 F CB 1.497 40.512 39.000 0.024 0.000 1.184 230 F HN -0.059 nan 8.300 nan 0.000 0.499 231 D N 0.616 121.190 120.400 0.289 0.000 3.203 231 D HA 0.155 4.786 4.640 -0.015 0.000 0.249 231 D C -0.689 175.717 176.300 0.178 0.000 1.522 231 D CA 0.799 54.919 54.000 0.200 0.000 1.248 231 D CB 0.663 41.563 40.800 0.166 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.329 122.333 119.914 0.149 0.000 2.604 232 V HA 0.450 4.561 4.120 -0.015 0.000 0.305 232 V C -0.417 175.706 176.094 0.048 0.000 1.043 232 V CA -0.711 61.645 62.300 0.094 0.000 0.888 232 V CB 2.150 34.019 31.823 0.077 0.000 0.995 232 V HN 0.171 nan 8.190 nan 0.000 0.429 233 L N 5.116 126.343 121.223 0.005 0.000 2.333 233 L HA 0.663 4.994 4.340 -0.015 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 2.029 44.018 42.059 -0.116 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.336 121.261 119.914 0.019 0.000 2.398 234 V HA 0.698 4.810 4.120 -0.015 0.000 0.286 234 V C 0.272 176.510 176.094 0.241 0.000 1.026 234 V CA -0.417 61.933 62.300 0.082 0.000 0.868 234 V CB 1.436 33.273 31.823 0.022 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.021 117.696 114.554 0.201 0.000 2.883 235 T HA 0.698 5.039 4.350 -0.015 0.000 0.301 235 T C -3.174 171.442 174.700 -0.140 0.000 1.158 235 T CA -2.218 59.916 62.100 0.057 0.000 1.007 235 T CB 2.667 71.536 68.868 0.002 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.201 nan 4.420 nan 0.000 0.274 236 P C 1.277 178.270 177.300 -0.511 0.000 1.256 236 P CA -0.340 62.408 63.100 -0.586 0.000 0.795 236 P CB 0.416 31.596 31.700 -0.866 0.000 1.038 237 S N 0.081 115.472 115.700 -0.516 0.000 2.393 237 S HA -0.314 4.147 4.470 -0.015 0.000 0.234 237 S C 1.776 175.949 174.600 -0.711 0.000 1.064 237 S CA 1.961 59.704 58.200 -0.762 0.000 1.088 237 S CB -1.260 61.301 63.200 -1.066 0.000 0.939 237 S HN 0.343 nan 8.310 nan 0.000 0.448 238 M N 1.233 120.510 119.600 -0.538 0.000 2.073 238 M HA 0.102 4.573 4.480 -0.015 0.000 0.259 238 M C 1.813 178.032 176.300 -0.135 0.000 1.079 238 M CA 1.322 56.460 55.300 -0.270 0.000 1.131 238 M CB -1.145 31.312 32.600 -0.238 0.000 1.316 238 M HN 0.307 nan 8.290 nan 0.000 0.415 239 Y N -0.097 120.104 120.300 -0.165 0.000 2.365 239 Y HA -0.004 4.539 4.550 -0.012 0.000 0.287 239 Y C 2.401 178.214 175.900 -0.147 0.000 1.162 239 Y CA 0.931 58.940 58.100 -0.152 0.000 1.260 239 Y CB -2.154 36.200 38.460 -0.177 0.000 0.976 239 Y HN 0.388 nan 8.280 nan 0.000 0.548 240 G N -1.340 107.424 108.800 -0.060 0.000 2.430 240 G HA2 -0.148 3.803 3.960 -0.015 0.000 0.216 240 G HA3 -0.148 3.803 3.960 -0.015 0.000 0.216 240 G C 1.770 176.638 174.900 -0.054 0.000 1.146 240 G CA 1.097 46.152 45.100 -0.075 0.000 0.793 240 G HN 0.340 nan 8.290 nan 0.000 0.537 241 T N 1.271 115.784 114.554 -0.067 0.000 2.788 241 T HA -0.003 4.338 4.350 -0.015 0.000 0.268 241 T C 2.334 177.035 174.700 0.003 0.000 1.044 241 T CA 0.726 62.818 62.100 -0.014 0.000 1.139 241 T CB -0.087 68.799 68.868 0.031 0.000 0.867 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 I N 0.423 120.996 120.570 0.004 0.000 2.235 242 I HA -0.051 4.110 4.170 -0.015 0.000 0.241 242 I C 2.246 178.328 176.117 -0.057 0.000 1.085 242 I CA 1.080 62.376 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 -0.119 4.212 4.340 -0.015 0.000 0.209 243 L C 2.689 179.431 176.870 -0.213 0.000 1.083 243 L CA 1.388 56.136 54.840 -0.153 0.000 0.752 243 L CB -1.203 40.756 42.059 -0.166 0.000 0.899 243 L HN 0.333 nan 8.230 nan 0.000 0.433 244 G N 0.397 109.132 108.800 -0.108 0.000 2.514 244 G HA2 -0.316 3.635 3.960 -0.015 0.000 0.217 244 G HA3 -0.316 3.635 3.960 -0.015 0.000 0.217 244 G C 1.376 176.185 174.900 -0.152 0.000 1.198 244 G CA 0.949 46.025 45.100 -0.041 0.000 0.780 244 G HN 0.328 nan 8.290 nan 0.000 0.565 245 N N 0.588 119.260 118.700 -0.046 0.000 2.223 245 N HA -0.030 4.701 4.740 -0.015 0.000 0.185 245 N C 2.277 177.725 175.510 -0.104 0.000 1.016 245 N CA 0.698 53.745 53.050 -0.005 0.000 0.863 245 N CB -0.189 38.341 38.487 0.073 0.000 0.983 245 N HN 0.380 nan 8.380 nan 0.000 0.429 246 I N 0.658 121.130 120.570 -0.164 0.000 2.163 246 I HA -0.210 3.951 4.170 -0.015 0.000 0.243 246 I C 2.429 178.372 176.117 -0.291 0.000 1.085 246 I CA 1.443 62.633 61.300 -0.183 0.000 1.347 246 I CB -0.670 37.228 38.000 -0.170 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.267 108.715 108.800 -0.587 0.000 2.422 247 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.218 247 G HA3 -0.201 3.750 3.960 -0.015 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 -0.940 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.359 123.960 122.820 -0.366 0.000 1.883 248 A HA 0.188 4.499 4.320 -0.015 0.000 0.217 248 A C 2.848 180.461 177.584 0.047 0.000 1.186 248 A CA 2.498 54.615 52.037 0.134 0.000 0.624 248 A CB -0.949 18.178 19.000 0.212 0.000 0.822 248 A HN 0.813 nan 8.150 nan 0.000 0.444 249 A N -0.344 122.460 122.820 -0.027 0.000 1.877 249 A HA -0.068 4.243 4.320 -0.015 0.000 0.216 249 A C 2.148 179.717 177.584 -0.024 0.000 1.186 249 A CA 1.510 53.531 52.037 -0.026 0.000 0.620 249 A CB -0.717 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 -0.470 120.721 121.223 -0.053 0.000 2.189 250 L HA -0.208 4.123 4.340 -0.015 0.000 0.214 250 L C 2.299 179.170 176.870 0.001 0.000 1.097 250 L CA 1.781 56.596 54.840 -0.041 0.000 0.764 250 L CB -0.471 41.541 42.059 -0.079 0.000 0.900 250 L HN 0.748 nan 8.230 nan 0.000 0.436 251 I N -5.611 114.982 120.570 0.037 0.000 4.057 251 I HA 0.410 4.571 4.170 -0.015 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 0.683 38.761 38.000 0.130 0.000 1.034 251 I HN 0.098 nan 8.210 nan 0.000 0.401 252 G N 0.630 109.449 108.800 0.031 0.000 3.514 252 G HA2 0.268 4.219 3.960 -0.015 0.000 0.197 252 G HA3 0.268 4.219 3.960 -0.015 0.000 0.197 252 G C 0.403 175.304 174.900 0.001 0.000 1.098 252 G CA -0.113 44.993 45.100 0.011 0.000 0.884 252 G HN 1.134 nan 8.290 nan 0.000 0.433 253 G N -0.726 108.086 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.451 3.960 -0.015 0.000 0.300 253 G HA3 0.500 4.451 3.960 -0.015 0.000 0.300 253 G C -2.561 172.365 174.900 0.044 0.000 1.331 253 G CA 0.364 45.470 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 1.618 178.949 177.300 0.052 0.000 1.158 254 P CA 1.514 64.672 63.100 0.097 0.000 0.769 254 P CB 0.166 31.930 31.700 0.108 0.000 0.807 255 G N -1.058 107.744 108.800 0.004 0.000 2.985 255 G HA2 0.025 3.976 3.960 -0.015 0.000 0.209 255 G HA3 0.025 3.976 3.960 -0.015 0.000 0.209 255 G C 0.914 175.795 174.900 -0.031 0.000 1.165 255 G CA 0.053 45.137 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.471 121.689 121.223 -0.007 0.000 2.808 256 L HA 0.304 4.636 4.340 -0.015 0.000 0.246 256 L C -0.261 176.607 176.870 -0.004 0.000 1.153 256 L CA -0.093 54.740 54.840 -0.012 0.000 0.956 256 L CB 1.037 43.093 42.059 -0.004 0.000 1.270 256 L HN -0.140 nan 8.230 nan 0.000 0.528 257 V N 1.154 121.063 119.914 -0.008 0.000 2.347 257 V HA 0.558 4.669 4.120 -0.015 0.000 0.280 257 V C 0.588 176.625 176.094 -0.095 0.000 1.021 257 V CA -0.673 61.581 62.300 -0.077 0.000 0.847 257 V CB 1.256 33.032 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.022 126.781 122.820 -0.102 0.000 2.340 258 A HA 0.860 5.171 4.320 -0.015 0.000 0.268 258 A C 0.521 178.046 177.584 -0.099 0.000 1.100 258 A CA 0.293 52.296 52.037 -0.056 0.000 0.803 258 A CB 0.808 19.808 19.000 -0.001 0.000 1.043 258 A HN 1.132 nan 8.150 nan 0.000 0.488 259 G N -1.022 107.752 108.800 -0.044 0.000 2.690 259 G HA2 0.811 4.762 3.960 -0.015 0.000 0.293 259 G HA3 0.811 4.762 3.960 -0.015 0.000 0.293 259 G C -0.953 173.933 174.900 -0.024 0.000 1.399 259 G CA 0.069 45.127 45.100 -0.069 0.000 0.890 259 G HN 1.807 nan 8.290 nan 0.000 0.485 260 A N 0.706 123.452 122.820 -0.124 0.000 2.574 260 A HA 0.796 5.107 4.320 -0.015 0.000 0.297 260 A C -1.487 175.745 177.584 -0.587 0.000 1.062 260 A CA -0.847 50.940 52.037 -0.417 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 0.261 118.414 118.700 -0.911 0.000 2.342 261 N HA 0.749 5.480 4.740 -0.015 0.000 0.293 261 N C -1.696 173.202 175.510 -1.020 0.000 1.026 261 N CA -0.043 52.571 53.050 -0.727 0.000 0.857 261 N CB 1.101 39.318 38.487 -0.450 0.000 1.256 261 N HN 0.461 nan 8.380 nan 0.000 0.484 262 F N -0.010 119.656 119.950 -0.473 0.000 2.507 262 F HA 0.689 5.207 4.527 -0.014 0.000 0.325 262 F C 1.123 176.587 175.800 -0.560 0.000 1.116 262 F CA -0.681 57.063 58.000 -0.427 0.000 0.930 262 F CB 2.041 40.882 39.000 -0.264 0.000 1.146 262 F HN 0.409 nan 8.300 nan 0.000 0.447 263 G N 1.503 110.228 108.800 -0.124 0.000 3.016 263 G HA2 0.371 4.322 3.960 -0.015 0.000 0.270 263 G HA3 0.371 4.322 3.960 -0.015 0.000 0.270 263 G C 0.420 175.372 174.900 0.087 0.000 1.352 263 G CA -0.792 44.262 45.100 -0.077 0.000 1.060 263 G HN 0.650 nan 8.290 nan 0.000 0.538 264 R N -1.019 119.585 120.500 0.173 0.000 2.091 264 R HA -0.070 4.262 4.340 -0.015 0.000 0.238 264 R C 1.244 177.544 176.300 0.000 0.000 1.136 264 R CA 2.506 58.681 56.100 0.125 0.000 0.959 264 R CB -0.071 30.292 30.300 0.106 0.000 0.856 264 R HN 0.478 nan 8.270 nan 0.000 0.437 265 D N -1.788 118.487 120.400 -0.209 0.000 2.463 265 D HA 0.054 4.685 4.640 -0.015 0.000 0.237 265 D C -0.073 176.016 176.300 -0.351 0.000 1.013 265 D CA 0.652 54.398 54.000 -0.424 0.000 0.910 265 D CB 0.236 40.509 40.800 -0.878 0.000 1.080 265 D HN 0.173 nan 8.370 nan 0.000 0.498 266 Y N 0.185 120.541 120.300 0.093 0.000 2.602 266 Y HA 0.668 5.210 4.550 -0.014 0.000 0.330 266 Y C 0.024 175.921 175.900 -0.005 0.000 1.114 266 Y CA -1.478 56.655 58.100 0.055 0.000 1.182 266 Y CB 1.643 40.111 38.460 0.014 0.000 1.305 266 Y HN -0.224 nan 8.280 nan 0.000 0.502 267 A N 0.753 123.621 122.820 0.081 0.000 2.437 267 A HA 0.688 5.000 4.320 -0.015 0.000 0.293 267 A C -1.967 175.383 177.584 -0.390 0.000 1.038 267 A CA -0.572 51.267 52.037 -0.330 0.000 0.708 267 A CB 0.944 19.677 19.000 -0.445 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.609 122.163 119.914 -0.600 0.000 2.487 268 V HA 0.541 4.652 4.120 -0.015 0.000 0.298 268 V C -1.073 174.641 176.094 -0.633 0.000 1.028 268 V CA -0.323 61.731 62.300 -0.409 0.000 0.860 268 V CB 1.252 32.930 31.823 -0.242 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.937 123.748 119.950 -0.232 0.000 2.415 269 F HA 0.647 5.166 4.527 -0.013 0.000 0.348 269 F C 0.550 176.240 175.800 -0.183 0.000 1.119 269 F CA -0.305 57.565 58.000 -0.217 0.000 1.069 269 F CB 1.393 40.301 39.000 -0.153 0.000 1.124 269 F HN 0.657 nan 8.300 nan 0.000 0.472 270 E N 3.357 123.531 120.200 -0.042 0.000 2.456 270 E HA 0.584 4.925 4.350 -0.015 0.000 0.276 270 E C -3.199 173.361 176.600 -0.066 0.000 0.981 270 E CA -2.869 53.481 56.400 -0.084 0.000 0.814 270 E CB 2.060 31.677 29.700 -0.138 0.000 1.382 270 E HN 0.102 nan 8.360 nan 0.000 0.459 271 P HA 0.078 nan 4.420 nan 0.000 0.268 271 P C 0.517 177.777 177.300 -0.067 0.000 1.205 271 P CA 0.294 63.360 63.100 -0.057 0.000 0.771 271 P CB 0.726 32.399 31.700 -0.045 0.000 0.858 272 G N 1.050 109.799 108.800 -0.085 0.000 2.744 272 G HA2 -0.139 3.812 3.960 -0.015 0.000 0.211 272 G HA3 -0.139 3.812 3.960 -0.015 0.000 0.211 272 G C 1.430 176.304 174.900 -0.042 0.000 1.143 272 G CA 0.472 45.495 45.100 -0.129 0.000 0.788 272 G HN 0.515 nan 8.290 nan 0.000 0.534 273 S N -0.520 115.194 115.700 0.023 0.000 2.499 273 S HA 0.171 4.632 4.470 -0.015 0.000 0.225 273 S C 1.185 175.789 174.600 0.007 0.000 1.050 273 S CA -0.012 58.262 58.200 0.125 0.000 0.928 273 S CB 0.018 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 1.599 122.072 120.500 -0.045 0.000 3.157 274 R HA -0.082 4.249 4.340 -0.015 0.000 0.259 274 R C -1.408 174.688 176.300 -0.340 0.000 1.018 274 R CA 0.468 56.480 56.100 -0.148 0.000 0.678 274 R CB -2.257 27.954 30.300 -0.147 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.205 117.874 119.070 0.016 0.000 2.717 275 H HA 0.293 4.841 4.556 -0.013 0.000 0.366 275 H C 0.938 176.275 175.328 0.016 0.000 1.132 275 H CA -0.347 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 -0.025 nan 8.280 nan 0.000 0.537 276 V N 1.036 121.044 119.914 0.157 0.000 2.788 276 V HA 0.037 4.148 4.120 -0.015 0.000 0.251 276 V C 1.648 177.787 176.094 0.074 0.000 1.068 276 V CA 1.064 63.427 62.300 0.105 0.000 1.090 276 V CB -0.484 31.433 31.823 0.156 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.588 109.436 108.800 0.080 0.000 2.249 277 G HA2 -0.297 3.655 3.960 -0.015 0.000 0.273 277 G HA3 -0.297 3.655 3.960 -0.015 0.000 0.273 277 G C 0.731 175.641 174.900 0.017 0.000 1.036 277 G CA 0.723 45.842 45.100 0.033 0.000 0.824 277 G HN 0.408 nan 8.290 nan 0.000 0.504 278 L N 0.277 121.516 121.223 0.026 0.000 2.051 278 L HA -0.215 4.116 4.340 -0.015 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 0.837 121.230 120.400 -0.013 0.000 2.182 279 D HA -0.227 4.404 4.640 -0.015 0.000 0.201 279 D C 1.484 177.773 176.300 -0.019 0.000 0.986 279 D CA 1.520 55.509 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 0.634 nan 8.370 nan 0.000 0.467 280 I N -2.492 118.067 120.570 -0.018 0.000 3.805 280 I HA 0.283 4.444 4.170 -0.015 0.000 0.337 280 I C 0.277 176.383 176.117 -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 37.844 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 4.633 4.320 -0.015 0.000 0.284 281 K C 1.194 177.783 176.600 -0.018 0.000 1.044 281 K CA 1.013 57.288 56.287 -0.020 0.000 0.974 281 K CB 0.441 32.929 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 -0.287 3.664 3.960 -0.015 0.000 0.260 282 G HA3 -0.287 3.664 3.960 -0.015 0.000 0.260 282 G C 0.575 175.467 174.900 -0.012 0.000 0.977 282 G CA 0.487 45.578 45.100 -0.015 0.000 0.641 282 G HN 0.742 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 0.145 4.476 4.340 -0.015 0.000 0.203 283 Q C 1.489 177.484 176.000 -0.008 0.000 0.917 283 Q CA 0.301 56.098 55.803 -0.011 0.000 0.939 283 Q CB 0.181 28.911 28.738 -0.013 0.000 1.063 283 Q HN 0.464 nan 8.270 nan 0.000 0.516 284 N N 0.285 118.980 118.700 -0.008 0.000 2.714 284 N HA -0.168 4.564 4.740 -0.015 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 -0.003 0.000 0.719 284 N CB -1.176 37.314 38.487 0.005 0.000 1.081 284 N HN 0.327 nan 8.380 nan 0.000 0.557 285 V N -3.061 116.846 119.914 -0.013 0.000 3.471 285 V HA 0.593 4.705 4.120 -0.015 0.000 0.258 285 V C 1.236 177.308 176.094 -0.036 0.000 1.192 285 V CA 0.771 63.059 62.300 -0.020 0.000 1.116 285 V CB 0.019 31.828 31.823 -0.023 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.185 124.984 122.820 -0.035 0.000 2.448 286 A HA 0.349 4.660 4.320 -0.015 0.000 0.239 286 A C 0.290 177.831 177.584 -0.072 0.000 1.080 286 A CA 0.438 52.446 52.037 -0.048 0.000 0.779 286 A CB -0.186 18.792 19.000 -0.038 0.000 1.026 286 A HN 0.635 nan 8.150 nan 0.000 0.499 287 N N 0.486 119.127 118.700 -0.097 0.000 2.424 287 N HA 0.463 5.195 4.740 -0.015 0.000 0.271 287 N C -2.458 172.996 175.510 -0.092 0.000 0.985 287 N CA -2.284 50.669 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 0.182 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 63.255 63.100 0.032 0.000 0.833 288 P CB 0.394 32.154 31.700 0.098 0.000 1.231 289 T N 0.277 114.865 114.554 0.057 0.000 2.653 289 T HA -0.240 4.101 4.350 -0.015 0.000 0.268 289 T C 1.898 176.618 174.700 0.033 0.000 1.035 289 T CA 2.113 64.264 62.100 0.085 0.000 1.154 289 T CB -0.881 67.989 68.868 0.004 0.000 0.862 289 T HN 0.114 nan 8.240 nan 0.000 0.441 290 A N 1.621 124.439 122.820 -0.003 0.000 1.859 290 A HA -0.211 4.100 4.320 -0.015 0.000 0.218 290 A C 2.296 179.872 177.584 -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 0.060 119.643 119.600 -0.028 0.000 2.082 291 M HA -0.127 4.344 4.480 -0.015 0.000 0.258 291 M C 1.900 178.172 176.300 -0.048 0.000 1.069 291 M CA 1.752 57.017 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 -0.996 119.566 120.570 -0.013 0.000 2.179 292 I HA -0.333 3.829 4.170 -0.015 0.000 0.242 292 I C 2.258 178.402 176.117 0.045 0.000 1.088 292 I CA 1.156 62.463 61.300 0.013 0.000 1.357 292 I CB -0.651 37.386 38.000 0.062 0.000 1.051 292 I HN 0.294 nan 8.210 nan 0.000 0.409 293 L N 0.512 121.768 121.223 0.055 0.000 2.083 293 L HA -0.180 4.151 4.340 -0.015 0.000 0.209 293 L C 2.762 179.665 176.870 0.055 0.000 1.083 293 L CA 1.871 56.756 54.840 0.075 0.000 0.752 293 L CB -0.596 41.509 42.059 0.077 0.000 0.899 293 L HN 0.398 nan 8.230 nan 0.000 0.433 294 S N -1.539 114.180 115.700 0.032 0.000 2.453 294 S HA -0.141 4.321 4.470 -0.015 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 2.656 118.337 115.700 -0.031 0.000 2.382 295 S HA -0.184 4.277 4.470 -0.015 0.000 0.228 295 S C 2.177 176.784 174.600 0.011 0.000 1.027 295 S CA 2.009 60.179 58.200 -0.051 0.000 0.991 295 S CB -1.349 61.797 63.200 -0.089 0.000 0.823 295 S HN 0.797 nan 8.310 nan 0.000 0.469 296 T N 0.541 115.128 114.554 0.056 0.000 2.821 296 T HA 0.053 4.395 4.350 -0.015 0.000 0.267 296 T C 1.928 176.625 174.700 -0.005 0.000 1.046 296 T CA 1.183 63.325 62.100 0.071 0.000 1.139 296 T CB -0.780 68.147 68.868 0.099 0.000 0.871 296 T HN 0.413 nan 8.240 nan 0.000 0.454 297 L N 0.087 121.289 121.223 -0.036 0.000 2.079 297 L HA -0.062 4.269 4.340 -0.015 0.000 0.210 297 L C 2.949 179.633 176.870 -0.309 0.000 1.081 297 L CA 2.143 56.969 54.840 -0.022 0.000 0.752 297 L CB -0.531 41.612 42.059 0.140 0.000 0.896 297 L HN 0.427 nan 8.230 nan 0.000 0.433 298 M N -0.397 118.702 119.600 -0.835 0.000 2.132 298 M HA -0.203 4.269 4.480 -0.015 0.000 0.263 298 M C 2.207 178.287 176.300 -0.367 0.000 1.065 298 M CA 1.657 56.217 55.300 -1.232 0.000 1.122 298 M CB 0.032 31.978 32.600 -1.090 0.000 1.365 298 M HN 0.160 nan 8.290 nan 0.000 0.411 299 L N 0.612 121.730 121.223 -0.175 0.000 1.970 299 L HA -0.278 4.053 4.340 -0.015 0.000 0.212 299 L C 2.317 179.167 176.870 -0.034 0.000 1.071 299 L CA 1.433 56.220 54.840 -0.089 0.000 0.751 299 L CB -1.403 40.642 42.059 -0.024 0.000 0.889 299 L HN 0.380 nan 8.230 nan 0.000 0.432 300 N N -0.740 117.973 118.700 0.022 0.000 2.132 300 N HA -0.277 4.454 4.740 -0.015 0.000 0.191 300 N C 1.808 177.384 175.510 0.111 0.000 1.015 300 N CA 1.871 54.968 53.050 0.079 0.000 0.864 300 N CB -0.435 38.128 38.487 0.127 0.000 1.006 300 N HN 0.456 nan 8.380 nan 0.000 0.430 301 H N 1.223 120.320 119.070 0.046 0.000 2.253 301 H HA -0.046 4.502 4.556 -0.014 0.000 0.299 301 H C 1.203 176.557 175.328 0.043 0.000 1.064 301 H CA 1.505 57.637 56.048 0.140 0.000 1.264 301 H CB -0.341 29.615 29.762 0.324 0.000 1.371 301 H HN 0.074 nan 8.280 nan 0.000 0.493 302 L N -0.665 120.525 121.223 -0.055 0.000 2.798 302 L HA 0.332 4.663 4.340 -0.015 0.000 0.254 302 L C 1.698 178.452 176.870 -0.192 0.000 1.176 302 L CA 0.781 55.453 54.840 -0.279 0.000 0.991 302 L CB -1.020 40.596 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 3.618 3.960 -0.015 0.000 0.260 303 G HA3 -0.333 3.618 3.960 -0.015 0.000 0.260 303 G C 0.834 175.764 174.900 0.051 0.000 0.987 303 G CA 0.602 45.711 45.100 0.015 0.000 0.625 303 G HN 0.420 nan 8.290 nan 0.000 0.532 304 L N 0.424 121.672 121.223 0.041 0.000 1.886 304 L HA -0.102 4.229 4.340 -0.015 0.000 0.226 304 L C 2.353 179.286 176.870 0.105 0.000 1.091 304 L CA 2.891 57.803 54.840 0.120 0.000 0.799 304 L CB -0.730 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 -1.576 117.184 118.700 0.100 0.000 2.946 305 N HA -0.302 4.430 4.740 -0.015 0.000 0.223 305 N C 0.697 176.229 175.510 0.037 0.000 0.850 305 N CA 1.820 54.910 53.050 0.066 0.000 1.057 305 N CB -1.408 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 -0.482 119.720 120.200 0.004 0.000 2.047 306 E HA -0.020 4.322 4.350 -0.015 0.000 0.191 306 E C 1.516 178.054 176.600 -0.104 0.000 0.987 306 E CA 1.892 58.236 56.400 -0.093 0.000 0.799 306 E CB -0.529 29.050 29.700 -0.201 0.000 0.752 306 E HN 0.641 nan 8.360 nan 0.000 0.449 307 Y N 1.003 121.270 120.300 -0.055 0.000 2.128 307 Y HA -0.242 4.300 4.550 -0.014 0.000 0.284 307 Y C 2.469 178.342 175.900 -0.045 0.000 1.154 307 Y CA 1.079 59.133 58.100 -0.075 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 -0.317 122.587 122.820 0.139 0.000 1.845 308 A HA -0.223 4.088 4.320 -0.015 0.000 0.215 308 A C 2.284 179.908 177.584 0.067 0.000 1.195 308 A CA 2.381 54.476 52.037 0.096 0.000 0.616 308 A CB -1.407 17.637 19.000 0.074 0.000 0.832 308 A HN 0.405 nan 8.150 nan 0.000 0.443 309 T N -0.728 113.850 114.554 0.039 0.000 2.685 309 T HA -0.223 4.119 4.350 -0.015 0.000 0.268 309 T C 2.014 176.721 174.700 0.013 0.000 1.034 309 T CA 1.863 63.971 62.100 0.014 0.000 1.149 309 T CB -0.265 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 -0.011 4.320 4.340 -0.015 0.000 0.224 310 R C 2.573 178.901 176.300 0.045 0.000 1.128 310 R CA 1.843 57.951 56.100 0.014 0.000 0.895 310 R CB -0.552 29.747 30.300 -0.002 0.000 0.817 310 R HN 0.543 nan 8.270 nan 0.000 0.435 311 I N 0.334 120.951 120.570 0.079 0.000 3.010 311 I HA -0.146 4.015 4.170 -0.015 0.000 0.271 311 I C 1.841 178.021 176.117 0.105 0.000 1.293 311 I CA 1.763 63.119 61.300 0.094 0.000 1.452 311 I CB -0.169 37.913 38.000 0.137 0.000 1.082 311 I HN 0.268 nan 8.210 nan 0.000 0.484 312 S N 1.398 117.162 115.700 0.106 0.000 2.371 312 S HA -0.085 4.376 4.470 -0.015 0.000 0.221 312 S C 1.984 176.687 174.600 0.172 0.000 1.036 312 S CA 0.512 58.805 58.200 0.156 0.000 0.965 312 S CB -0.370 62.894 63.200 0.107 0.000 0.845 312 S HN 0.519 nan 8.310 nan 0.000 0.475 313 K N 1.525 121.967 120.400 0.071 0.000 2.113 313 K HA -0.047 4.264 4.320 -0.015 0.000 0.208 313 K C 2.487 179.141 176.600 0.090 0.000 1.047 313 K CA 1.248 57.571 56.287 0.059 0.000 0.928 313 K CB -0.629 31.881 32.500 0.017 0.000 0.716 313 K HN 0.534 nan 8.250 nan 0.000 0.446 314 A N 1.119 123.977 122.820 0.063 0.000 1.841 314 A HA -0.180 4.132 4.320 -0.015 0.000 0.216 314 A C 2.332 179.924 177.584 0.015 0.000 1.199 314 A CA 2.073 54.125 52.037 0.024 0.000 0.621 314 A CB -1.055 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 -0.709 119.227 119.914 0.038 0.000 2.407 315 V HA -0.264 3.847 4.120 -0.015 0.000 0.248 315 V C 2.190 178.335 176.094 0.086 0.000 1.055 315 V CA 2.958 65.272 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 0.698 nan 8.190 nan 0.000 0.455 316 H N 0.437 119.545 119.070 0.062 0.000 2.319 316 H HA -0.143 4.404 4.556 -0.015 0.000 0.299 316 H C 2.355 177.720 175.328 0.063 0.000 1.092 316 H CA 2.540 58.630 56.048 0.069 0.000 1.302 316 H CB -0.082 29.712 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 -0.172 4.169 4.350 -0.015 0.000 0.191 317 E C 1.911 178.554 176.600 0.072 0.000 0.987 317 E CA 1.545 58.003 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 2.007 116.587 114.554 0.042 0.000 2.624 318 T HA -0.228 4.113 4.350 -0.015 0.000 0.268 318 T C 1.958 176.739 174.700 0.134 0.000 1.041 318 T CA 1.893 64.008 62.100 0.026 0.000 1.159 318 T CB -0.412 68.375 68.868 -0.136 0.000 0.863 318 T HN 0.483 nan 8.240 nan 0.000 0.434 319 I N -0.012 120.667 120.570 0.182 0.000 2.500 319 I HA 0.109 4.270 4.170 -0.015 0.000 0.252 319 I C 2.588 178.769 176.117 0.107 0.000 1.142 319 I CA 1.187 62.602 61.300 0.190 0.000 1.451 319 I CB -0.465 37.630 38.000 0.157 0.000 1.093 319 I HN 0.156 nan 8.210 nan 0.000 0.430 320 A N 0.965 123.839 122.820 0.090 0.000 1.940 320 A HA -0.151 4.160 4.320 -0.015 0.000 0.219 320 A C 1.626 179.253 177.584 0.073 0.000 1.176 320 A CA 1.194 53.277 52.037 0.077 0.000 0.631 320 A CB -0.764 18.286 19.000 0.083 0.000 0.814 320 A HN 0.642 nan 8.150 nan 0.000 0.446 321 E N 0.651 120.899 120.200 0.080 0.000 1.842 321 E HA 0.330 4.672 4.350 -0.015 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 -0.543 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 3.601 112.445 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.734 322 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.734 322 G C 0.171 175.126 174.900 0.091 0.000 1.327 322 G CA 0.277 45.418 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.566 119.878 120.400 0.074 0.000 2.344 323 K HA 0.410 4.721 4.320 -0.015 0.000 0.260 323 K C 0.900 177.600 176.600 0.167 0.000 0.988 323 K CA 1.088 57.421 56.287 0.076 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 -3.006 116.106 119.070 0.071 0.000 3.615 324 H HA -0.173 4.374 4.556 -0.015 0.000 0.166 324 H C -0.276 175.169 175.328 0.194 0.000 0.882 324 H CA 0.686 56.797 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 0.647 nan 8.280 nan 0.000 0.421 325 T N -0.026 114.695 114.554 0.278 0.000 2.874 325 T HA 0.319 4.660 4.350 -0.015 0.000 0.281 325 T C 0.504 175.224 174.700 0.034 0.000 0.994 325 T CA 0.474 62.693 62.100 0.198 0.000 1.015 325 T CB 1.386 70.312 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.456 115.883 114.554 -0.212 0.000 2.849 326 T HA 0.240 4.582 4.350 -0.015 0.000 0.284 326 T C 1.603 176.225 174.700 -0.130 0.000 1.004 326 T CA -0.475 61.510 62.100 -0.192 0.000 1.021 326 T CB 0.635 69.286 68.868 -0.362 0.000 1.013 326 T HN 0.685 nan 8.240 nan 0.000 0.527 327 R N 1.442 121.891 120.500 -0.085 0.000 2.136 327 R HA -0.186 4.146 4.340 -0.015 0.000 0.242 327 R C 1.694 177.954 176.300 -0.066 0.000 1.131 327 R CA 2.890 58.955 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 4.484 4.640 -0.015 0.000 0.212 328 D C 1.946 178.202 176.300 -0.072 0.000 0.965 328 D CA 1.016 54.972 54.000 -0.075 0.000 0.879 328 D CB -0.208 40.542 40.800 -0.082 0.000 0.921 328 D HN 0.469 nan 8.370 nan 0.000 0.510 329 I N -0.028 120.489 120.570 -0.089 0.000 3.226 329 I HA 0.147 4.308 4.170 -0.015 0.000 0.277 329 I C 1.700 177.792 176.117 -0.042 0.000 1.243 329 I CA 0.797 62.054 61.300 -0.071 0.000 1.459 329 I CB 0.282 38.223 38.000 -0.097 0.000 1.093 329 I HN 0.245 nan 8.210 nan 0.000 0.453 330 G N 0.631 109.407 108.800 -0.040 0.000 2.173 330 G HA2 -0.110 3.841 3.960 -0.015 0.000 0.142 330 G HA3 -0.110 3.841 3.960 -0.015 0.000 0.142 330 G C 0.363 175.254 174.900 -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 -0.275 108.514 108.800 -0.019 0.000 2.583 331 G HA2 0.666 4.617 3.960 -0.015 0.000 0.280 331 G HA3 0.666 4.617 3.960 -0.015 0.000 0.280 331 G C 0.894 175.791 174.900 -0.004 0.000 1.376 331 G CA 0.781 45.881 45.100 -0.000 0.000 1.043 331 G HN 1.214 nan 8.290 nan 0.000 0.538 332 S N -1.692 114.014 115.700 0.010 0.000 2.847 332 S HA 0.328 4.789 4.470 -0.015 0.000 0.254 332 S C 0.537 175.151 174.600 0.022 0.000 1.039 332 S CA -0.197 58.007 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 3.157 118.889 115.700 0.053 0.000 2.603 333 S HA 0.596 5.057 4.470 -0.015 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 1.091 64.423 63.200 0.221 0.000 0.926 333 S HN 0.712 nan 8.310 nan 0.000 0.539 334 S N 1.272 117.022 115.700 0.084 0.000 2.693 334 S HA 0.258 4.720 4.470 -0.015 0.000 0.276 334 S C 1.328 175.982 174.600 0.090 0.000 1.192 334 S CA -0.511 57.724 58.200 0.059 0.000 0.994 334 S CB 0.635 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 1.512 116.101 114.554 0.059 0.000 2.653 335 T HA -0.158 4.183 4.350 -0.015 0.000 0.268 335 T C 1.844 176.614 174.700 0.116 0.000 1.035 335 T CA 2.293 64.444 62.100 0.086 0.000 1.154 335 T CB -1.182 67.709 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 -0.157 4.185 4.350 -0.015 0.000 0.268 336 T C 1.759 176.503 174.700 0.073 0.000 1.035 336 T CA 1.652 63.788 62.100 0.060 0.000 1.151 336 T CB -0.576 68.319 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 4.608 4.640 -0.015 0.000 0.198 337 D C 1.737 178.089 176.300 0.086 0.000 0.982 337 D CA 0.651 54.724 54.000 0.121 0.000 0.828 337 D CB -0.545 40.376 40.800 0.202 0.000 0.967 337 D HN 0.357 nan 8.370 nan 0.000 0.464 338 F N 2.023 121.971 119.950 -0.003 0.000 2.095 338 F HA -0.227 4.291 4.527 -0.015 0.000 0.298 338 F C 2.308 178.076 175.800 -0.054 0.000 1.104 338 F CA 1.467 59.446 58.000 -0.035 0.000 1.232 338 F CB -0.617 38.377 39.000 -0.009 0.000 0.987 338 F HN -0.142 nan 8.300 nan 0.000 0.475 339 T N 0.962 115.504 114.554 -0.020 0.000 2.635 339 T HA -0.243 4.098 4.350 -0.015 0.000 0.267 339 T C 1.657 176.261 174.700 -0.160 0.000 1.040 339 T CA 1.829 63.867 62.100 -0.104 0.000 1.156 339 T CB -0.445 68.422 68.868 -0.002 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.788 119.421 118.700 -0.112 0.000 2.381 340 N HA -0.045 4.686 4.740 -0.015 0.000 0.182 340 N C 1.847 177.250 175.510 -0.177 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 0.349 nan 8.380 nan 0.000 0.438 341 E N 0.907 120.927 120.200 -0.300 0.000 2.107 341 E HA -0.035 4.306 4.350 -0.015 0.000 0.191 341 E C 1.972 178.403 176.600 -0.282 0.000 0.982 341 E CA 0.324 56.507 56.400 -0.363 0.000 0.809 341 E CB 0.068 29.444 29.700 -0.539 0.000 0.756 341 E HN 0.308 nan 8.360 nan 0.000 0.459 342 I N 1.263 121.631 120.570 -0.337 0.000 2.163 342 I HA -0.261 3.900 4.170 -0.015 0.000 0.240 342 I C 2.705 178.745 176.117 -0.128 0.000 1.081 342 I CA 0.919 62.069 61.300 -0.251 0.000 1.353 342 I CB -1.452 36.376 38.000 -0.287 0.000 1.054 342 I HN 0.114 nan 8.210 nan 0.000 0.407 343 I N 0.867 121.376 120.570 -0.102 0.000 2.335 343 I HA -0.258 3.903 4.170 -0.015 0.000 0.251 343 I C 2.214 178.305 176.117 -0.043 0.000 1.129 343 I CA 1.980 63.254 61.300 -0.043 0.000 1.402 343 I CB -1.073 36.914 38.000 -0.021 0.000 1.069 343 I HN 0.169 nan 8.210 nan 0.000 0.424 344 N N 1.562 120.219 118.700 -0.070 0.000 2.062 344 N HA -0.173 4.558 4.740 -0.015 0.000 0.191 344 N C 1.779 177.262 175.510 -0.045 0.000 1.042 344 N CA 1.791 54.809 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 0.359 nan 8.380 nan 0.000 0.424 345 K N -0.374 119.988 120.400 -0.062 0.000 2.152 345 K HA -0.134 4.178 4.320 -0.015 0.000 0.206 345 K C 1.682 178.267 176.600 -0.025 0.000 1.048 345 K CA 0.767 57.029 56.287 -0.042 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 1.197 122.404 121.223 -0.026 0.000 2.141 346 L HA -0.107 4.224 4.340 -0.015 0.000 0.209 346 L C 2.127 178.995 176.870 -0.004 0.000 1.094 346 L CA 1.664 56.499 54.840 -0.008 0.000 0.763 346 L CB -0.643 41.419 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 4.411 4.470 -0.015 0.000 0.229 347 S C 1.246 175.843 174.600 -0.005 0.000 0.972 347 S CA 0.731 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 -1.866 112.683 114.554 -0.007 0.000 3.337 348 T HA 0.469 4.811 4.350 -0.015 0.000 0.299 348 T C 0.207 174.902 174.700 -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 68.636 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 4.471 4.480 -0.015 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