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 5tln_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.108 176.117 -0.015 0.000 1.063 1 I CA 0.000 61.255 61.300 -0.074 0.000 1.566 1 I CB 0.000 37.796 38.000 -0.340 0.000 1.214 2 T N 3.928 118.466 114.554 -0.027 0.000 2.749 2 T HA 0.717 5.067 4.350 -0.000 0.000 0.295 2 T C 0.123 174.824 174.700 0.002 0.000 0.936 2 T CA 0.033 62.134 62.100 0.001 0.000 1.060 2 T CB 1.026 69.893 68.868 -0.002 0.000 0.904 2 T HN 0.884 nan 8.240 nan 0.000 0.500 3 G N 1.412 110.227 108.800 0.024 0.000 2.490 3 G HA2 0.499 4.459 3.960 -0.000 0.000 0.308 3 G HA3 0.499 4.459 3.960 -0.000 0.000 0.308 3 G C -1.043 173.897 174.900 0.066 0.000 1.286 3 G CA -0.650 44.467 45.100 0.027 0.000 0.825 3 G HN 0.596 nan 8.290 nan 0.000 0.479 4 T N 0.396 115.014 114.554 0.107 0.000 2.845 4 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 4 T C 0.492 175.283 174.700 0.153 0.000 0.980 4 T CA -0.080 62.102 62.100 0.136 0.000 1.071 4 T CB 0.371 69.342 68.868 0.172 0.000 0.941 4 T HN 0.577 nan 8.240 nan 0.000 0.487 5 S N 3.384 119.150 115.700 0.109 0.000 2.548 5 S HA 0.541 5.010 4.470 -0.000 0.000 0.277 5 S C 0.516 175.187 174.600 0.119 0.000 1.315 5 S CA -0.751 57.511 58.200 0.104 0.000 1.050 5 S CB 0.877 64.114 63.200 0.061 0.000 0.918 5 S HN 0.952 nan 8.310 nan 0.000 0.497 6 T N -1.262 113.377 114.554 0.141 0.000 2.696 6 T HA 0.736 5.086 4.350 -0.000 0.000 0.291 6 T C -0.949 173.816 174.700 0.109 0.000 1.095 6 T CA -0.780 61.401 62.100 0.135 0.000 1.026 6 T CB 0.837 69.826 68.868 0.202 0.000 1.390 6 T HN 0.312 nan 8.240 nan 0.000 0.513 7 V N 0.324 120.289 119.914 0.084 0.000 2.638 7 V HA 0.805 4.925 4.120 -0.000 0.000 0.306 7 V C 0.577 176.698 176.094 0.044 0.000 1.052 7 V CA -0.189 62.146 62.300 0.057 0.000 0.885 7 V CB 1.425 33.270 31.823 0.037 0.000 0.999 7 V HN 1.368 nan 8.190 nan 0.000 0.424 8 G N 2.634 111.462 108.800 0.045 0.000 3.108 8 G HA2 0.823 4.783 3.960 -0.000 0.000 0.268 8 G HA3 0.823 4.783 3.960 -0.000 0.000 0.268 8 G C -1.079 173.836 174.900 0.025 0.000 1.361 8 G CA -0.685 44.454 45.100 0.064 0.000 1.047 8 G HN 0.820 nan 8.290 nan 0.000 0.540 9 V N -1.475 118.447 119.914 0.013 0.000 2.735 9 V HA 0.964 5.084 4.120 -0.000 0.000 0.310 9 V C 0.373 176.229 176.094 -0.397 0.000 1.061 9 V CA -0.159 62.065 62.300 -0.127 0.000 0.913 9 V CB 1.091 32.891 31.823 -0.039 0.000 1.005 9 V HN 1.366 nan 8.190 nan 0.000 0.428 10 G N 1.995 110.482 108.800 -0.522 0.000 2.687 10 G HA2 0.716 4.676 3.960 -0.000 0.000 0.291 10 G HA3 0.716 4.676 3.960 -0.000 0.000 0.291 10 G C -1.774 172.814 174.900 -0.520 0.000 1.420 10 G CA -1.124 43.571 45.100 -0.676 0.000 0.796 10 G HN 0.746 nan 8.290 nan 0.000 0.485 11 R N -0.732 119.572 120.500 -0.327 0.000 2.514 11 R HA 0.639 4.979 4.340 -0.000 0.000 0.301 11 R C 0.668 176.891 176.300 -0.128 0.000 0.962 11 R CA 0.178 56.221 56.100 -0.095 0.000 0.882 11 R CB 1.408 31.777 30.300 0.115 0.000 1.143 11 R HN 0.832 nan 8.270 nan 0.000 0.452 12 G N 0.850 109.565 108.800 -0.142 0.000 2.543 12 G HA2 0.144 4.104 3.960 -0.000 0.000 0.290 12 G HA3 0.144 4.104 3.960 -0.000 0.000 0.290 12 G C 0.571 175.430 174.900 -0.069 0.000 1.310 12 G CA -0.581 44.426 45.100 -0.154 0.000 1.025 12 G HN 0.448 nan 8.290 nan 0.000 0.502 13 V N -0.355 119.530 119.914 -0.050 0.000 2.392 13 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 13 V C 2.655 178.761 176.094 0.020 0.000 1.059 13 V CA 1.293 63.593 62.300 -0.001 0.000 1.051 13 V CB -0.424 31.406 31.823 0.012 0.000 0.658 13 V HN 0.372 nan 8.190 nan 0.000 0.455 14 L N 0.270 121.504 121.223 0.019 0.000 2.599 14 L HA 0.317 4.657 4.340 -0.000 0.000 0.230 14 L C 1.696 178.575 176.870 0.015 0.000 1.141 14 L CA 1.370 56.224 54.840 0.022 0.000 0.877 14 L CB -0.523 41.553 42.059 0.029 0.000 1.009 14 L HN 0.472 nan 8.230 nan 0.000 0.447 15 G N -0.673 108.135 108.800 0.012 0.000 2.132 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.234 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.234 15 G C -0.134 174.775 174.900 0.014 0.000 0.989 15 G CA 0.237 45.351 45.100 0.023 0.000 0.676 15 G HN 0.465 nan 8.290 nan 0.000 0.522 16 D N 0.059 120.449 120.400 -0.018 0.000 2.256 16 D HA 0.458 5.097 4.640 -0.000 0.000 0.250 16 D C 0.224 176.477 176.300 -0.079 0.000 1.093 16 D CA -0.400 53.574 54.000 -0.043 0.000 0.882 16 D CB 1.344 42.106 40.800 -0.063 0.000 1.185 16 D HN 0.477 nan 8.370 nan 0.000 0.437 17 Q N 1.112 120.883 119.800 -0.050 0.000 2.230 17 Q HA 0.408 4.748 4.340 -0.000 0.000 0.253 17 Q C -0.805 175.108 176.000 -0.144 0.000 0.919 17 Q CA -0.665 55.108 55.803 -0.051 0.000 0.908 17 Q CB 1.015 29.800 28.738 0.079 0.000 1.245 17 Q HN 0.628 nan 8.270 nan 0.000 0.437 18 K N 1.641 121.917 120.400 -0.208 0.000 2.607 18 K HA 0.421 4.741 4.320 -0.000 0.000 0.287 18 K C -1.317 175.159 176.600 -0.207 0.000 0.996 18 K CA -1.033 55.097 56.287 -0.260 0.000 0.876 18 K CB 0.730 32.880 32.500 -0.583 0.000 1.496 18 K HN 0.447 nan 8.250 nan 0.000 0.415 19 N N 1.532 120.163 118.700 -0.115 0.000 2.473 19 N HA 0.515 5.255 4.740 -0.000 0.000 0.291 19 N C -0.361 175.157 175.510 0.013 0.000 1.083 19 N CA -0.462 52.564 53.050 -0.039 0.000 0.951 19 N CB 1.282 39.780 38.487 0.019 0.000 1.164 19 N HN 0.608 nan 8.380 nan 0.000 0.480 20 I N -1.739 118.827 120.570 -0.007 0.000 2.802 20 I HA 0.455 4.625 4.170 -0.000 0.000 0.298 20 I C -0.906 175.227 176.117 0.028 0.000 1.176 20 I CA -0.963 60.359 61.300 0.037 0.000 1.025 20 I CB 2.052 40.024 38.000 -0.047 0.000 1.243 20 I HN 0.212 nan 8.210 nan 0.000 0.424 21 N N 2.965 121.699 118.700 0.056 0.000 2.470 21 N HA 0.470 5.210 4.740 -0.000 0.000 0.268 21 N C -0.217 175.362 175.510 0.115 0.000 1.136 21 N CA 0.083 53.168 53.050 0.059 0.000 0.961 21 N CB 1.243 39.728 38.487 -0.003 0.000 1.067 21 N HN 0.817 nan 8.380 nan 0.000 0.468 22 T N -1.340 113.281 114.554 0.112 0.000 2.716 22 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 22 T C -0.610 174.214 174.700 0.208 0.000 1.052 22 T CA -0.755 61.439 62.100 0.155 0.000 1.024 22 T CB 1.811 70.806 68.868 0.211 0.000 1.349 22 T HN 0.200 nan 8.240 nan 0.000 0.525 23 T N 1.288 116.009 114.554 0.279 0.000 2.971 23 T HA 0.469 4.819 4.350 -0.000 0.000 0.304 23 T C -2.049 172.874 174.700 0.373 0.000 1.038 23 T CA -0.477 61.792 62.100 0.281 0.000 1.007 23 T CB 1.079 70.063 68.868 0.193 0.000 1.055 23 T HN 0.634 nan 8.240 nan 0.000 0.451 24 Y N 2.069 122.436 120.300 0.112 0.000 2.335 24 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 24 Y C -0.017 175.887 175.900 0.007 0.000 0.987 24 Y CA -0.737 57.319 58.100 -0.075 0.000 1.140 24 Y CB 1.276 39.627 38.460 -0.181 0.000 1.173 24 Y HN 0.604 nan 8.280 nan 0.000 0.486 25 S N 4.637 120.028 115.700 -0.515 0.000 2.417 25 S HA 0.244 4.714 4.470 -0.000 0.000 0.189 25 S C 0.359 174.741 174.600 -0.364 0.000 1.005 25 S CA 0.267 58.249 58.200 -0.364 0.000 1.116 25 S CB -0.145 63.074 63.200 0.032 0.000 1.343 25 S HN 1.195 nan 8.310 nan 0.000 0.406 26 T N 2.089 116.211 114.554 -0.720 0.000 12.001 26 T HA -0.318 4.032 4.350 -0.000 0.000 0.418 26 T C 0.227 174.616 174.700 -0.517 0.000 1.451 26 T CA 2.143 63.947 62.100 -0.493 0.000 2.406 26 T CB -1.802 66.902 68.868 -0.273 0.000 2.860 26 T HN 0.613 nan 8.240 nan 0.000 0.883 27 Y N -0.207 119.906 120.300 -0.313 0.000 2.596 27 Y HA 0.688 5.238 4.550 -0.000 0.000 0.326 27 Y C -0.019 175.611 175.900 -0.450 0.000 1.167 27 Y CA -1.173 56.713 58.100 -0.357 0.000 1.246 27 Y CB 0.918 39.047 38.460 -0.552 0.000 1.347 27 Y HN 0.265 nan 8.280 nan 0.000 0.515 28 Y N 0.497 120.834 120.300 0.062 0.000 2.331 28 Y HA 0.351 4.901 4.550 -0.000 0.000 0.338 28 Y C -1.135 174.785 175.900 0.034 0.000 0.976 28 Y CA -0.865 57.339 58.100 0.174 0.000 1.137 28 Y CB 0.382 38.981 38.460 0.232 0.000 1.172 28 Y HN 0.347 nan 8.280 nan 0.000 0.478 29 Y N 2.750 123.269 120.300 0.365 0.000 2.361 29 Y HA 0.324 4.874 4.550 -0.000 0.000 0.332 29 Y C 0.194 176.166 175.900 0.120 0.000 1.101 29 Y CA -1.058 57.189 58.100 0.245 0.000 1.137 29 Y CB 1.031 39.578 38.460 0.145 0.000 1.207 29 Y HN 0.453 nan 8.280 nan 0.000 0.463 30 L N 3.919 125.254 121.223 0.186 0.000 2.376 30 L HA 0.139 4.478 4.340 -0.000 0.000 0.250 30 L C -0.191 176.542 176.870 -0.228 0.000 1.335 30 L CA 0.349 54.990 54.840 -0.332 0.000 1.214 30 L CB -0.389 41.355 42.059 -0.524 0.000 1.395 30 L HN 0.599 nan 8.230 nan 0.000 0.424 31 Q N 1.635 121.395 119.800 -0.067 0.000 2.320 31 Q HA 0.194 4.533 4.340 -0.000 0.000 0.268 31 Q C -1.318 174.616 176.000 -0.111 0.000 1.023 31 Q CA -0.696 55.004 55.803 -0.171 0.000 0.744 31 Q CB 1.939 30.615 28.738 -0.104 0.000 1.246 31 Q HN 0.240 nan 8.270 nan 0.000 0.462 32 D N 2.899 123.196 120.400 -0.171 0.000 2.329 32 D HA 0.205 4.845 4.640 -0.000 0.000 0.232 32 D C -0.177 175.983 176.300 -0.233 0.000 1.088 32 D CA -0.184 53.729 54.000 -0.145 0.000 0.835 32 D CB 1.049 41.720 40.800 -0.216 0.000 1.078 32 D HN 0.667 nan 8.370 nan 0.000 0.495 33 N N 1.053 119.669 118.700 -0.140 0.000 2.353 33 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 33 N C 1.205 176.656 175.510 -0.099 0.000 1.098 33 N CA 0.367 53.351 53.050 -0.111 0.000 0.872 33 N CB 0.524 38.983 38.487 -0.046 0.000 0.970 33 N HN 0.473 nan 8.380 nan 0.000 0.467 34 T N -1.799 112.684 114.554 -0.118 0.000 3.113 34 T HA 0.144 4.494 4.350 -0.000 0.000 0.256 34 T C 0.661 175.254 174.700 -0.178 0.000 1.131 34 T CA 0.171 62.206 62.100 -0.110 0.000 1.074 34 T CB 0.122 68.941 68.868 -0.081 0.000 0.944 34 T HN -0.013 nan 8.240 nan 0.000 0.516 35 R N 0.879 121.196 120.500 -0.305 0.000 2.409 35 R HA 0.546 4.886 4.340 -0.000 0.000 0.313 35 R C 1.158 177.182 176.300 -0.460 0.000 0.953 35 R CA -0.222 55.531 56.100 -0.578 0.000 0.849 35 R CB 1.456 31.177 30.300 -0.964 0.000 1.171 35 R HN 0.323 nan 8.270 nan 0.000 0.458 36 G N 2.923 111.581 108.800 -0.236 0.000 2.652 36 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.318 36 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.318 36 G C 0.219 175.097 174.900 -0.036 0.000 1.295 36 G CA 0.625 45.699 45.100 -0.043 0.000 0.999 36 G HN 0.650 nan 8.290 nan 0.000 0.548 37 D N 2.852 123.259 120.400 0.012 0.000 2.336 37 D HA 0.434 5.074 4.640 -0.000 0.000 0.229 37 D C 1.336 177.707 176.300 0.119 0.000 1.061 37 D CA 1.955 55.997 54.000 0.068 0.000 0.875 37 D CB -0.255 40.600 40.800 0.092 0.000 0.904 37 D HN 1.620 nan 8.370 nan 0.000 0.525 38 G N 0.354 109.143 108.800 -0.018 0.000 2.619 38 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 38 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 38 G C -0.767 173.991 174.900 -0.237 0.000 1.256 38 G CA -0.907 44.076 45.100 -0.195 0.000 0.826 38 G HN 0.134 nan 8.290 nan 0.000 0.619 39 I N 0.314 120.637 120.570 -0.412 0.000 2.389 39 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 39 I C -0.547 175.363 176.117 -0.345 0.000 0.999 39 I CA -0.562 60.609 61.300 -0.216 0.000 1.129 39 I CB 1.396 39.229 38.000 -0.279 0.000 1.288 39 I HN 0.316 nan 8.210 nan 0.000 0.444 40 F N 3.306 123.369 119.950 0.188 0.000 2.467 40 F HA 0.473 5.000 4.527 -0.000 0.000 0.336 40 F C 0.288 176.188 175.800 0.167 0.000 1.123 40 F CA -0.618 57.463 58.000 0.135 0.000 0.964 40 F CB 2.092 41.186 39.000 0.157 0.000 1.136 40 F HN 0.239 nan 8.300 nan 0.000 0.447 41 T N 2.897 117.547 114.554 0.160 0.000 2.812 41 T HA 0.504 4.854 4.350 -0.000 0.000 0.282 41 T C -1.105 173.627 174.700 0.052 0.000 0.990 41 T CA -0.682 61.522 62.100 0.172 0.000 0.960 41 T CB 0.553 69.458 68.868 0.061 0.000 0.948 41 T HN 0.293 nan 8.240 nan 0.000 0.438 42 Y N 0.763 121.244 120.300 0.301 0.000 2.528 42 Y HA 0.499 5.049 4.550 -0.000 0.000 0.335 42 Y C 0.291 176.427 175.900 0.395 0.000 1.093 42 Y CA -1.219 57.075 58.100 0.322 0.000 1.134 42 Y CB 1.266 39.848 38.460 0.203 0.000 1.253 42 Y HN 0.443 nan 8.280 nan 0.000 0.478 43 D N 0.996 121.696 120.400 0.500 0.000 2.412 43 D HA 0.378 5.018 4.640 -0.000 0.000 0.224 43 D C 0.142 176.580 176.300 0.230 0.000 1.093 43 D CA -0.073 54.126 54.000 0.332 0.000 0.850 43 D CB 1.503 42.256 40.800 -0.078 0.000 1.046 43 D HN 0.687 nan 8.370 nan 0.000 0.507 44 A N 4.077 127.046 122.820 0.247 0.000 2.251 44 A HA 0.020 4.340 4.320 -0.000 0.000 0.209 44 A C 0.908 178.551 177.584 0.097 0.000 1.187 44 A CA -0.009 52.137 52.037 0.182 0.000 0.823 44 A CB -0.367 18.782 19.000 0.248 0.000 0.846 44 A HN 0.707 nan 8.150 nan 0.000 0.486 45 K N -1.437 118.978 120.400 0.025 0.000 3.078 45 K HA -0.300 4.020 4.320 -0.000 0.000 0.261 45 K C -0.572 175.962 176.600 -0.111 0.000 0.947 45 K CA 1.021 57.221 56.287 -0.145 0.000 0.702 45 K CB -2.561 29.891 32.500 -0.080 0.000 1.318 45 K HN 0.765 nan 8.250 nan 0.000 0.473 46 Y N -3.351 117.039 120.300 0.149 0.000 4.569 46 Y HA -0.313 4.237 4.550 -0.000 0.000 0.237 46 Y C 0.858 176.739 175.900 -0.033 0.000 1.090 46 Y CA 0.386 58.529 58.100 0.073 0.000 2.052 46 Y CB -1.087 37.416 38.460 0.072 0.000 1.621 46 Y HN 0.318 nan 8.280 nan 0.000 0.682 47 R N -0.050 120.478 120.500 0.047 0.000 2.944 47 R HA 0.581 4.921 4.340 -0.000 0.000 0.233 47 R C 1.211 177.368 176.300 -0.237 0.000 1.346 47 R CA -0.007 56.065 56.100 -0.046 0.000 1.082 47 R CB 0.266 30.562 30.300 -0.006 0.000 1.434 47 R HN 0.121 nan 8.270 nan 0.000 0.510 48 T N -3.813 110.593 114.554 -0.247 0.000 3.054 48 T HA 0.129 4.479 4.350 -0.000 0.000 0.255 48 T C 0.487 175.201 174.700 0.023 0.000 1.035 48 T CA -0.103 61.833 62.100 -0.274 0.000 0.941 48 T CB 0.158 68.878 68.868 -0.246 0.000 1.026 48 T HN 0.240 nan 8.240 nan 0.000 0.533 49 T N 3.400 117.964 114.554 0.016 0.000 2.737 49 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 49 T C -0.259 174.469 174.700 0.047 0.000 0.922 49 T CA -0.245 61.873 62.100 0.029 0.000 1.079 49 T CB -0.022 68.850 68.868 0.007 0.000 0.892 49 T HN 0.305 nan 8.240 nan 0.000 0.514 50 L N 5.861 127.098 121.223 0.024 0.000 2.334 50 L HA 0.419 4.759 4.340 -0.000 0.000 0.270 50 L C -0.984 175.817 176.870 -0.115 0.000 1.018 50 L CA -2.151 52.670 54.840 -0.031 0.000 0.811 50 L CB 1.299 43.330 42.059 -0.047 0.000 1.271 50 L HN 0.399 nan 8.230 nan 0.000 0.443 51 P HA 0.087 nan 4.420 nan 0.000 0.222 51 P C 0.680 177.883 177.300 -0.161 0.000 1.153 51 P CA 0.918 63.791 63.100 -0.377 0.000 0.798 51 P CB 0.401 31.469 31.700 -1.055 0.000 0.796 52 G N -0.914 107.848 108.800 -0.064 0.000 2.601 52 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.224 52 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.224 52 G C -0.551 174.468 174.900 0.198 0.000 1.171 52 G CA -0.185 44.963 45.100 0.081 0.000 1.009 52 G HN 0.254 nan 8.290 nan 0.000 0.589 53 S N 0.416 116.273 115.700 0.262 0.000 2.475 53 S HA 0.657 5.126 4.470 -0.000 0.000 0.298 53 S C 0.307 175.092 174.600 0.309 0.000 1.119 53 S CA -0.528 57.821 58.200 0.248 0.000 1.085 53 S CB 1.469 64.700 63.200 0.050 0.000 1.028 53 S HN 0.746 nan 8.310 nan 0.000 0.489 54 L N 3.882 125.193 121.223 0.148 0.000 2.525 54 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 54 L C -0.064 176.874 176.870 0.114 0.000 1.218 54 L CA -0.098 54.620 54.840 -0.202 0.000 0.878 54 L CB 0.251 42.209 42.059 -0.167 0.000 1.127 54 L HN 0.735 nan 8.230 nan 0.000 0.492 55 W N 6.071 127.343 121.300 -0.047 0.000 2.397 55 W HA 0.289 4.949 4.660 0.001 0.000 0.327 55 W C -0.588 176.002 176.519 0.118 0.000 1.421 55 W CA -0.654 56.728 57.345 0.063 0.000 1.288 55 W CB 0.463 29.935 29.460 0.020 0.000 1.312 55 W HN 0.574 nan 8.180 nan 0.000 0.559 56 A N 5.370 128.171 122.820 -0.032 0.000 2.331 56 A HA 0.447 4.767 4.320 -0.000 0.000 0.320 56 A C -1.401 176.156 177.584 -0.044 0.000 1.138 56 A CA -0.564 51.369 52.037 -0.172 0.000 0.790 56 A CB 1.335 19.992 19.000 -0.572 0.000 1.206 56 A HN 0.609 nan 8.150 nan 0.000 0.470 57 D N 1.305 121.801 120.400 0.160 0.000 2.738 57 D HA 0.613 5.253 4.640 -0.000 0.000 0.237 57 D C 0.679 177.152 176.300 0.288 0.000 1.123 57 D CA 0.163 54.266 54.000 0.173 0.000 0.856 57 D CB 1.962 42.757 40.800 -0.008 0.000 1.552 57 D HN 0.453 nan 8.370 nan 0.000 0.480 58 A N 2.505 125.467 122.820 0.237 0.000 2.123 58 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 58 A C 1.008 178.738 177.584 0.243 0.000 1.152 58 A CA 1.080 53.274 52.037 0.263 0.000 0.728 58 A CB -0.047 19.049 19.000 0.161 0.000 0.814 58 A HN 0.663 nan 8.150 nan 0.000 0.464 59 D N -3.943 116.471 120.400 0.024 0.000 2.500 59 D HA 0.086 4.726 4.640 -0.000 0.000 0.217 59 D C 0.389 176.331 176.300 -0.597 0.000 1.159 59 D CA 0.125 54.012 54.000 -0.188 0.000 0.828 59 D CB -0.384 40.343 40.800 -0.121 0.000 1.039 59 D HN 0.065 nan 8.370 nan 0.000 0.512 60 N N 0.003 118.254 118.700 -0.748 0.000 2.878 60 N HA -0.177 4.563 4.740 -0.000 0.000 0.247 60 N C -1.156 174.091 175.510 -0.437 0.000 1.021 60 N CA 0.789 53.429 53.050 -0.683 0.000 0.873 60 N CB -0.975 36.913 38.487 -0.997 0.000 1.128 60 N HN 0.541 nan 8.380 nan 0.000 0.571 61 Q N -0.354 119.089 119.800 -0.594 0.000 2.325 61 Q HA 0.382 4.722 4.340 -0.000 0.000 0.270 61 Q C -0.684 174.934 176.000 -0.636 0.000 1.020 61 Q CA -0.391 55.223 55.803 -0.315 0.000 0.785 61 Q CB 0.751 29.496 28.738 0.012 0.000 1.259 61 Q HN 0.219 nan 8.270 nan 0.000 0.452 62 F N 1.844 121.637 119.950 -0.261 0.000 2.550 62 F HA 0.319 4.846 4.527 -0.000 0.000 0.312 62 F C 0.118 175.734 175.800 -0.305 0.000 1.256 62 F CA -0.346 57.522 58.000 -0.221 0.000 1.182 62 F CB 0.145 38.964 39.000 -0.302 0.000 1.383 62 F HN 0.533 nan 8.300 nan 0.000 0.541 63 F N 0.473 120.468 119.950 0.076 0.000 2.695 63 F HA 0.414 4.941 4.527 -0.000 0.000 0.303 63 F C 1.412 177.259 175.800 0.078 0.000 1.091 63 F CA -0.455 57.581 58.000 0.060 0.000 1.300 63 F CB -0.086 38.927 39.000 0.022 0.000 1.071 63 F HN 0.164 nan 8.300 nan 0.000 0.578 64 A N 0.283 123.248 122.820 0.242 0.000 2.322 64 A HA 0.361 4.681 4.320 -0.000 0.000 0.269 64 A C 1.548 179.273 177.584 0.234 0.000 1.094 64 A CA 0.291 52.462 52.037 0.223 0.000 0.807 64 A CB 0.323 19.466 19.000 0.238 0.000 1.047 64 A HN 0.313 nan 8.150 nan 0.000 0.487 65 S N 0.820 116.652 115.700 0.221 0.000 2.399 65 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 65 S C 1.675 176.454 174.600 0.298 0.000 1.022 65 S CA 1.723 60.052 58.200 0.215 0.000 0.983 65 S CB -0.817 62.489 63.200 0.177 0.000 0.803 65 S HN 0.795 nan 8.310 nan 0.000 0.480 66 Y N 2.561 122.996 120.300 0.226 0.000 2.315 66 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 66 Y C 1.531 177.733 175.900 0.502 0.000 1.154 66 Y CA 1.691 59.983 58.100 0.320 0.000 1.229 66 Y CB -0.207 38.390 38.460 0.229 0.000 0.980 66 Y HN 0.270 nan 8.280 nan 0.000 0.540 67 D N -0.079 120.566 120.400 0.408 0.000 2.183 67 D HA -0.121 4.518 4.640 -0.000 0.000 0.203 67 D C 2.289 178.528 176.300 -0.101 0.000 0.969 67 D CA 1.071 55.184 54.000 0.187 0.000 0.842 67 D CB -0.582 40.373 40.800 0.259 0.000 0.957 67 D HN 0.457 nan 8.370 nan 0.000 0.484 68 A N 1.806 124.610 122.820 -0.026 0.000 1.884 68 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 68 A C -0.149 177.323 177.584 -0.187 0.000 1.197 68 A CA 1.813 53.797 52.037 -0.088 0.000 0.637 68 A CB -1.653 17.349 19.000 0.003 0.000 0.827 68 A HN 0.217 nan 8.150 nan 0.000 0.450 69 P HA -0.000 nan 4.420 nan 0.000 0.221 69 P C 1.557 178.630 177.300 -0.378 0.000 1.150 69 P CA 1.606 64.528 63.100 -0.297 0.000 0.800 69 P CB -0.051 31.418 31.700 -0.384 0.000 0.787 70 A N -0.643 121.861 122.820 -0.527 0.000 1.929 70 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 70 A C 2.256 179.517 177.584 -0.538 0.000 1.176 70 A CA 1.276 52.914 52.037 -0.664 0.000 0.628 70 A CB -1.597 16.549 19.000 -1.424 0.000 0.816 70 A HN -0.023 nan 8.150 nan 0.000 0.444 71 V N 0.786 120.389 119.914 -0.518 0.000 2.233 71 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 71 V C 2.260 178.160 176.094 -0.323 0.000 1.050 71 V CA 2.527 64.564 62.300 -0.438 0.000 1.010 71 V CB -0.807 30.777 31.823 -0.397 0.000 0.637 71 V HN 0.491 nan 8.190 nan 0.000 0.444 72 D N -0.008 120.192 120.400 -0.333 0.000 2.117 72 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 72 D C 2.217 178.401 176.300 -0.193 0.000 0.982 72 D CA 1.602 55.381 54.000 -0.369 0.000 0.828 72 D CB -0.462 40.213 40.800 -0.208 0.000 0.967 72 D HN 0.410 nan 8.370 nan 0.000 0.464 73 A N 0.251 122.950 122.820 -0.202 0.000 1.883 73 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 73 A C 2.076 179.666 177.584 0.011 0.000 1.186 73 A CA 2.085 54.023 52.037 -0.166 0.000 0.624 73 A CB -0.943 17.907 19.000 -0.250 0.000 0.822 73 A HN 0.313 nan 8.150 nan 0.000 0.444 74 H N -2.302 116.691 119.070 -0.128 0.000 2.293 74 H HA -0.189 4.367 4.556 0.000 0.000 0.300 74 H C 1.900 177.181 175.328 -0.078 0.000 1.082 74 H CA 2.361 58.340 56.048 -0.115 0.000 1.308 74 H CB -0.501 29.121 29.762 -0.233 0.000 1.375 74 H HN 0.546 nan 8.280 nan 0.000 0.495 75 Y N -0.178 119.977 120.300 -0.242 0.000 2.163 75 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 75 Y C 2.014 177.825 175.900 -0.148 0.000 1.136 75 Y CA 1.914 59.844 58.100 -0.283 0.000 1.147 75 Y CB -0.643 37.568 38.460 -0.415 0.000 0.987 75 Y HN 0.329 nan 8.280 nan 0.000 0.509 76 Y N -0.869 119.473 120.300 0.070 0.000 2.352 76 Y HA -0.181 4.369 4.550 -0.000 0.000 0.292 76 Y C 2.513 178.397 175.900 -0.026 0.000 1.136 76 Y CA 0.219 58.338 58.100 0.031 0.000 1.227 76 Y CB -0.292 38.212 38.460 0.075 0.000 0.991 76 Y HN 0.259 nan 8.280 nan 0.000 0.545 77 A N 0.234 123.115 122.820 0.102 0.000 1.929 77 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 77 A C 2.441 180.044 177.584 0.031 0.000 1.176 77 A CA 1.451 53.542 52.037 0.091 0.000 0.628 77 A CB -1.277 17.776 19.000 0.088 0.000 0.816 77 A HN 0.442 nan 8.150 nan 0.000 0.444 78 G N -0.364 108.362 108.800 -0.124 0.000 2.484 78 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 78 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 78 G C 1.679 176.532 174.900 -0.078 0.000 1.219 78 G CA 1.652 46.631 45.100 -0.202 0.000 0.791 78 G HN 0.945 nan 8.290 nan 0.000 0.550 79 V N 0.719 120.557 119.914 -0.128 0.000 2.594 79 V HA -0.125 3.995 4.120 -0.000 0.000 0.253 79 V C 2.647 178.809 176.094 0.115 0.000 1.069 79 V CA 3.030 65.352 62.300 0.037 0.000 1.082 79 V CB -0.939 30.945 31.823 0.101 0.000 0.680 79 V HN 0.352 nan 8.190 nan 0.000 0.469 80 T N -0.073 114.548 114.554 0.111 0.000 2.746 80 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 80 T C 1.615 176.437 174.700 0.204 0.000 1.039 80 T CA 2.250 64.421 62.100 0.118 0.000 1.142 80 T CB -0.519 68.440 68.868 0.152 0.000 0.866 80 T HN 0.793 nan 8.240 nan 0.000 0.444 81 Y N 2.172 122.533 120.300 0.101 0.000 2.224 81 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 81 Y C 1.844 177.773 175.900 0.047 0.000 1.146 81 Y CA 1.321 59.484 58.100 0.104 0.000 1.182 81 Y CB -0.231 38.249 38.460 0.034 0.000 0.983 81 Y HN 0.112 nan 8.280 nan 0.000 0.524 82 D N -0.720 119.807 120.400 0.212 0.000 2.149 82 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 82 D C 1.839 178.034 176.300 -0.175 0.000 0.972 82 D CA 1.474 55.526 54.000 0.086 0.000 0.835 82 D CB -0.834 40.072 40.800 0.178 0.000 0.966 82 D HN 0.551 nan 8.370 nan 0.000 0.476 83 Y N 0.381 120.383 120.300 -0.497 0.000 2.165 83 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 83 Y C 2.103 177.619 175.900 -0.640 0.000 1.155 83 Y CA 1.568 59.063 58.100 -1.008 0.000 1.164 83 Y CB -0.642 37.189 38.460 -1.048 0.000 0.978 83 Y HN -0.018 nan 8.280 nan 0.000 0.513 84 Y N 0.727 120.849 120.300 -0.297 0.000 2.181 84 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 84 Y C 2.776 178.402 175.900 -0.457 0.000 1.146 84 Y CA 2.025 59.925 58.100 -0.333 0.000 1.164 84 Y CB -0.213 38.130 38.460 -0.195 0.000 0.982 84 Y HN 0.099 nan 8.280 nan 0.000 0.515 85 K N -0.005 120.202 120.400 -0.320 0.000 2.076 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 85 K C 1.485 177.911 176.600 -0.290 0.000 1.051 85 K CA 1.357 57.444 56.287 -0.332 0.000 0.949 85 K CB -0.065 32.165 32.500 -0.450 0.000 0.726 85 K HN 0.242 nan 8.250 nan 0.000 0.443 86 N N 0.378 118.887 118.700 -0.319 0.000 2.250 86 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 86 N C 1.803 177.094 175.510 -0.366 0.000 1.017 86 N CA 0.919 53.815 53.050 -0.256 0.000 0.866 86 N CB 0.128 38.549 38.487 -0.111 0.000 0.985 86 N HN 0.013 nan 8.380 nan 0.000 0.429 87 V N 0.290 119.819 119.914 -0.642 0.000 2.341 87 V HA -0.051 4.069 4.120 -0.000 0.000 0.240 87 V C 1.369 176.872 176.094 -0.984 0.000 1.035 87 V CA 1.134 62.916 62.300 -0.864 0.000 1.033 87 V CB -0.386 30.651 31.823 -1.310 0.000 0.678 87 V HN 0.332 nan 8.190 nan 0.000 0.464 88 H N -0.185 118.527 119.070 -0.597 0.000 2.586 88 H HA 0.291 4.847 4.556 -0.000 0.000 0.273 88 H C 0.613 175.690 175.328 -0.419 0.000 0.997 88 H CA -0.064 55.611 56.048 -0.622 0.000 1.177 88 H CB -0.037 28.965 29.762 -1.266 0.000 1.471 88 H HN 0.446 nan 8.280 nan 0.000 0.538 89 N N 1.161 119.703 118.700 -0.264 0.000 2.780 89 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 89 N C -0.057 175.378 175.510 -0.124 0.000 1.102 89 N CA 0.256 53.209 53.050 -0.162 0.000 0.697 89 N CB -0.410 38.018 38.487 -0.098 0.000 1.028 89 N HN 0.427 nan 8.380 nan 0.000 0.554 90 R N 0.823 121.236 120.500 -0.145 0.000 2.589 90 R HA 0.496 4.836 4.340 -0.000 0.000 0.293 90 R C -0.275 175.898 176.300 -0.211 0.000 0.963 90 R CA -0.568 55.465 56.100 -0.112 0.000 0.905 90 R CB 0.911 31.175 30.300 -0.059 0.000 1.144 90 R HN 0.099 nan 8.270 nan 0.000 0.459 91 L N 3.791 124.898 121.223 -0.193 0.000 2.259 91 L HA 0.246 4.586 4.340 -0.000 0.000 0.288 91 L C 0.262 177.001 176.870 -0.217 0.000 1.051 91 L CA -0.019 54.686 54.840 -0.225 0.000 0.824 91 L CB 1.085 43.082 42.059 -0.104 0.000 1.206 91 L HN 0.965 nan 8.230 nan 0.000 0.429 92 S N 1.885 117.425 115.700 -0.266 0.000 3.849 92 S HA -0.265 4.205 4.470 -0.000 0.000 0.654 92 S C 0.623 175.047 174.600 -0.293 0.000 1.808 92 S CA 0.940 59.066 58.200 -0.123 0.000 1.951 92 S CB -0.342 62.770 63.200 -0.147 0.000 0.330 92 S HN 0.708 nan 8.310 nan 0.000 1.627 93 Y N 0.740 120.909 120.300 -0.219 0.000 2.561 93 Y HA 0.249 4.799 4.550 -0.000 0.000 0.291 93 Y C 1.720 177.361 175.900 -0.431 0.000 1.141 93 Y CA 0.928 58.801 58.100 -0.379 0.000 1.303 93 Y CB -0.387 37.836 38.460 -0.395 0.000 1.015 93 Y HN 0.594 nan 8.280 nan 0.000 0.547 94 D N -0.276 119.639 120.400 -0.809 0.000 2.349 94 D HA 0.132 4.772 4.640 -0.000 0.000 0.214 94 D C 1.772 177.868 176.300 -0.341 0.000 1.063 94 D CA 0.590 54.161 54.000 -0.714 0.000 0.847 94 D CB -0.036 40.169 40.800 -0.992 0.000 0.933 94 D HN 0.472 nan 8.370 nan 0.000 0.513 95 G N 0.859 109.482 108.800 -0.294 0.000 2.159 95 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 95 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 95 G C 0.627 175.436 174.900 -0.150 0.000 0.977 95 G CA 0.209 45.205 45.100 -0.174 0.000 0.652 95 G HN 0.434 nan 8.290 nan 0.000 0.531 96 N N 0.414 118.998 118.700 -0.194 0.000 2.240 96 N HA 0.127 4.867 4.740 -0.000 0.000 0.240 96 N C 0.722 176.166 175.510 -0.111 0.000 1.277 96 N CA 0.336 53.309 53.050 -0.128 0.000 0.873 96 N CB 0.044 38.465 38.487 -0.110 0.000 1.222 96 N HN 0.562 nan 8.380 nan 0.000 0.507 97 N N -0.021 118.605 118.700 -0.123 0.000 2.818 97 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 97 N C -0.196 175.268 175.510 -0.076 0.000 1.108 97 N CA 0.328 53.359 53.050 -0.033 0.000 0.745 97 N CB -0.740 37.759 38.487 0.021 0.000 1.104 97 N HN 0.256 nan 8.380 nan 0.000 0.557 98 A N 0.454 123.133 122.820 -0.234 0.000 2.466 98 A HA 0.591 4.911 4.320 -0.000 0.000 0.238 98 A C 1.000 178.568 177.584 -0.028 0.000 1.074 98 A CA 0.446 52.372 52.037 -0.184 0.000 0.774 98 A CB 0.336 19.069 19.000 -0.444 0.000 1.015 98 A HN 0.496 nan 8.150 nan 0.000 0.498 99 A N 1.503 124.406 122.820 0.139 0.000 2.531 99 A HA 0.442 4.762 4.320 -0.000 0.000 0.236 99 A C 0.130 177.962 177.584 0.414 0.000 1.062 99 A CA 0.142 52.369 52.037 0.318 0.000 0.760 99 A CB -0.299 18.914 19.000 0.354 0.000 0.995 99 A HN 0.696 nan 8.150 nan 0.000 0.501 100 I N 2.466 123.297 120.570 0.435 0.000 2.321 100 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 100 I C 0.608 177.001 176.117 0.460 0.000 0.998 100 I CA -0.142 61.430 61.300 0.452 0.000 1.227 100 I CB 1.069 39.274 38.000 0.342 0.000 1.368 100 I HN 0.736 nan 8.210 nan 0.000 0.466 101 R N 4.302 125.052 120.500 0.417 0.000 2.621 101 R HA 0.666 5.006 4.340 -0.000 0.000 0.292 101 R C -1.355 175.140 176.300 0.325 0.000 0.969 101 R CA -0.351 56.014 56.100 0.441 0.000 0.887 101 R CB 2.057 32.575 30.300 0.362 0.000 1.180 101 R HN 0.639 nan 8.270 nan 0.000 0.450 102 S N 0.937 116.853 115.700 0.361 0.000 2.538 102 S HA 0.497 4.967 4.470 -0.000 0.000 0.288 102 S C -1.390 173.413 174.600 0.338 0.000 1.108 102 S CA -0.605 57.780 58.200 0.309 0.000 0.971 102 S CB 2.131 65.559 63.200 0.380 0.000 1.041 102 S HN 0.554 nan 8.310 nan 0.000 0.483 103 S N 1.703 117.530 115.700 0.211 0.000 2.532 103 S HA 0.708 5.178 4.470 -0.000 0.000 0.299 103 S C -0.248 174.492 174.600 0.232 0.000 1.105 103 S CA -0.762 57.579 58.200 0.234 0.000 1.018 103 S CB 1.544 64.805 63.200 0.102 0.000 1.021 103 S HN 0.690 nan 8.310 nan 0.000 0.483 104 V N 0.439 120.500 119.914 0.245 0.000 2.994 104 V HA 0.673 4.793 4.120 -0.000 0.000 0.318 104 V C -0.032 176.142 176.094 0.134 0.000 1.085 104 V CA -0.641 61.727 62.300 0.114 0.000 0.998 104 V CB 0.821 32.582 31.823 -0.104 0.000 1.063 104 V HN 1.012 nan 8.190 nan 0.000 0.447 105 H N -0.547 118.640 119.070 0.196 0.000 2.756 105 H HA -0.208 4.348 4.556 0.000 0.000 0.315 105 H C -0.736 174.749 175.328 0.261 0.000 1.210 105 H CA 1.239 57.396 56.048 0.181 0.000 1.150 105 H CB -1.462 28.243 29.762 -0.096 0.000 1.463 105 H HN 0.967 nan 8.280 nan 0.000 0.427 106 Y N 0.807 121.246 120.300 0.232 0.000 2.350 106 Y HA 0.397 4.948 4.550 0.001 0.000 0.340 106 Y C 0.920 176.927 175.900 0.179 0.000 1.006 106 Y CA 0.859 59.046 58.100 0.144 0.000 1.166 106 Y CB 0.901 39.374 38.460 0.023 0.000 1.168 106 Y HN 0.522 nan 8.280 nan 0.000 0.502 107 S N 3.426 118.907 115.700 -0.365 0.000 3.633 107 S HA -0.252 4.218 4.470 -0.000 0.000 0.637 107 S C -1.035 173.646 174.600 0.135 0.000 2.289 107 S CA 0.560 58.627 58.200 -0.220 0.000 2.476 107 S CB -0.519 62.477 63.200 -0.340 0.000 0.330 107 S HN 0.878 nan 8.310 nan 0.000 1.787 108 Q N 0.374 120.235 119.800 0.101 0.000 2.327 108 Q HA 0.506 4.846 4.340 -0.000 0.000 0.270 108 Q C 0.457 176.542 176.000 0.141 0.000 1.022 108 Q CA 0.075 55.920 55.803 0.070 0.000 0.773 108 Q CB 1.540 30.259 28.738 -0.030 0.000 1.251 108 Q HN 1.591 nan 8.270 nan 0.000 0.457 109 G N 2.406 111.305 108.800 0.165 0.000 2.371 109 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.299 109 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.299 109 G C -0.717 174.319 174.900 0.226 0.000 1.014 109 G CA 0.219 45.422 45.100 0.172 0.000 1.097 109 G HN 0.618 nan 8.290 nan 0.000 0.512 110 Y N 0.941 121.348 120.300 0.178 0.000 2.436 110 Y HA 0.420 4.970 4.550 -0.000 0.000 0.343 110 Y C 0.517 176.521 175.900 0.173 0.000 1.008 110 Y CA -1.341 56.882 58.100 0.205 0.000 1.241 110 Y CB 0.657 39.307 38.460 0.316 0.000 1.153 110 Y HN 0.195 nan 8.280 nan 0.000 0.521 111 N N 6.220 124.679 118.700 -0.402 0.000 3.303 111 N HA 0.111 4.851 4.740 -0.000 0.000 0.304 111 N C -0.980 174.185 175.510 -0.575 0.000 1.302 111 N CA 0.109 52.994 53.050 -0.275 0.000 1.213 111 N CB -0.583 37.959 38.487 0.091 0.000 1.481 111 N HN 0.658 nan 8.380 nan 0.000 0.546 112 N N -0.373 117.961 118.700 -0.610 0.000 3.836 112 N HA 0.484 5.224 4.740 -0.000 0.000 0.229 112 N C -2.009 173.497 175.510 -0.006 0.000 1.375 112 N CA -0.452 52.361 53.050 -0.395 0.000 0.838 112 N CB 0.747 39.012 38.487 -0.370 0.000 1.447 112 N HN 0.133 nan 8.380 nan 0.000 0.458 113 A N 0.265 123.117 122.820 0.053 0.000 2.539 113 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 113 A C -1.641 176.007 177.584 0.106 0.000 1.073 113 A CA -0.490 51.529 52.037 -0.030 0.000 0.700 113 A CB 0.792 19.781 19.000 -0.019 0.000 1.296 113 A HN 0.866 nan 8.150 nan 0.000 0.405 114 F N -1.880 117.991 119.950 -0.132 0.000 2.741 114 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 114 F C -1.377 174.375 175.800 -0.080 0.000 1.149 114 F CA -1.229 56.733 58.000 -0.062 0.000 0.930 114 F CB 1.074 40.014 39.000 -0.101 0.000 1.312 114 F HN 0.810 nan 8.300 nan 0.000 0.450 115 W N 4.789 126.138 121.300 0.082 0.000 2.376 115 W HA 0.341 5.001 4.660 0.001 0.000 0.312 115 W C -0.809 175.733 176.519 0.038 0.000 1.060 115 W CA -0.717 56.616 57.345 -0.019 0.000 1.221 115 W CB 1.816 31.285 29.460 0.016 0.000 1.281 115 W HN 0.833 nan 8.180 nan 0.000 0.456 116 N N 3.989 122.285 118.700 -0.675 0.000 2.235 116 N HA 0.157 4.897 4.740 -0.000 0.000 0.209 116 N C 1.049 176.171 175.510 -0.646 0.000 1.122 116 N CA 0.421 53.220 53.050 -0.419 0.000 0.845 116 N CB 0.369 38.772 38.487 -0.140 0.000 1.004 116 N HN 0.790 nan 8.380 nan 0.000 0.499 117 G N -0.411 107.702 108.800 -1.145 0.000 2.213 117 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 117 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 117 G C 0.575 175.220 174.900 -0.424 0.000 0.992 117 G CA 0.560 45.444 45.100 -0.359 0.000 0.632 117 G HN 0.981 nan 8.290 nan 0.000 0.511 118 S N -1.276 113.808 115.700 -1.028 0.000 2.648 118 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 118 S C -0.112 174.045 174.600 -0.739 0.000 1.034 118 S CA 0.906 58.768 58.200 -0.563 0.000 1.376 118 S CB 1.114 64.187 63.200 -0.213 0.000 1.227 118 S HN 0.942 nan 8.310 nan 0.000 0.676 119 E N 0.013 119.547 120.200 -1.110 0.000 2.416 119 E HA 0.501 4.851 4.350 -0.000 0.000 0.280 119 E C -2.008 174.277 176.600 -0.525 0.000 1.055 119 E CA -0.666 55.401 56.400 -0.555 0.000 0.825 119 E CB 1.656 31.124 29.700 -0.386 0.000 1.312 119 E HN 0.273 nan 8.360 nan 0.000 0.452 120 M N 2.044 121.526 119.600 -0.196 0.000 2.363 120 M HA 0.428 4.908 4.480 -0.000 0.000 0.343 120 M C -1.263 174.725 176.300 -0.519 0.000 1.165 120 M CA -0.597 54.552 55.300 -0.252 0.000 1.046 120 M CB 1.660 34.256 32.600 -0.006 0.000 1.648 120 M HN 0.243 nan 8.290 nan 0.000 0.452 121 V N 4.044 123.392 119.914 -0.943 0.000 2.588 121 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 121 V C -1.544 173.939 176.094 -1.017 0.000 1.042 121 V CA -0.769 60.885 62.300 -1.077 0.000 0.877 121 V CB 1.715 32.424 31.823 -1.857 0.000 0.996 121 V HN 0.699 nan 8.190 nan 0.000 0.425 122 Y N 1.754 121.876 120.300 -0.296 0.000 2.373 122 Y HA 0.724 5.274 4.550 -0.000 0.000 0.336 122 Y C 0.724 176.673 175.900 0.082 0.000 0.979 122 Y CA -0.493 57.549 58.100 -0.097 0.000 1.080 122 Y CB 2.354 40.780 38.460 -0.057 0.000 1.190 122 Y HN 0.780 nan 8.280 nan 0.000 0.446 123 G N 0.699 109.725 108.800 0.377 0.000 2.535 123 G HA2 0.196 4.156 3.960 -0.000 0.000 0.303 123 G HA3 0.196 4.156 3.960 -0.000 0.000 0.303 123 G C -0.098 174.977 174.900 0.292 0.000 1.237 123 G CA -0.451 44.953 45.100 0.507 0.000 0.986 123 G HN 0.633 nan 8.290 nan 0.000 0.494 124 D N -0.697 119.885 120.400 0.303 0.000 2.367 124 D HA 0.262 4.901 4.640 -0.000 0.000 0.207 124 D C 1.535 177.965 176.300 0.217 0.000 1.034 124 D CA 1.203 55.348 54.000 0.242 0.000 0.861 124 D CB 0.407 41.409 40.800 0.336 0.000 0.943 124 D HN 0.902 nan 8.370 nan 0.000 0.515 125 G N 1.894 110.823 108.800 0.215 0.000 2.829 125 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.628 125 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.628 125 G C 0.284 175.292 174.900 0.180 0.000 1.412 125 G CA 0.078 45.311 45.100 0.222 0.000 0.864 125 G HN 0.190 nan 8.290 nan 0.000 0.544 126 D N -0.993 119.499 120.400 0.153 0.000 2.348 126 D HA 0.385 5.025 4.640 -0.000 0.000 0.211 126 D C 1.884 178.231 176.300 0.078 0.000 0.998 126 D CA 1.323 55.383 54.000 0.100 0.000 0.873 126 D CB -0.110 40.734 40.800 0.073 0.000 0.925 126 D HN 2.225 nan 8.370 nan 0.000 0.524 127 G N -0.292 108.560 108.800 0.086 0.000 2.157 127 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.239 127 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.239 127 G C 0.762 175.671 174.900 0.014 0.000 0.982 127 G CA 0.414 45.551 45.100 0.061 0.000 0.650 127 G HN 0.450 nan 8.290 nan 0.000 0.527 128 Q N -1.843 117.952 119.800 -0.009 0.000 2.519 128 Q HA 0.101 4.441 4.340 -0.000 0.000 0.248 128 Q C 2.372 178.266 176.000 -0.176 0.000 0.804 128 Q CA 0.906 56.663 55.803 -0.076 0.000 0.979 128 Q CB 0.408 29.112 28.738 -0.057 0.000 1.282 128 Q HN 0.432 nan 8.270 nan 0.000 0.558 129 T N -0.182 114.276 114.554 -0.161 0.000 2.901 129 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 129 T C 0.081 174.456 174.700 -0.541 0.000 1.035 129 T CA 0.844 62.733 62.100 -0.353 0.000 1.142 129 T CB 0.158 68.924 68.868 -0.169 0.000 0.869 129 T HN -0.017 nan 8.240 nan 0.000 0.442 130 F N 0.217 120.153 119.950 -0.024 0.000 2.613 130 F HA 0.602 5.129 4.527 -0.000 0.000 0.314 130 F C -0.349 175.470 175.800 0.032 0.000 1.075 130 F CA -1.699 56.322 58.000 0.035 0.000 0.945 130 F CB 1.696 40.739 39.000 0.071 0.000 1.310 130 F HN -0.030 nan 8.300 nan 0.000 0.467 131 I N -0.898 119.840 120.570 0.280 0.000 3.076 131 I HA 0.646 4.816 4.170 -0.000 0.000 0.313 131 I C -2.744 173.489 176.117 0.195 0.000 1.053 131 I CA -3.057 58.353 61.300 0.183 0.000 1.048 131 I CB 1.244 39.316 38.000 0.120 0.000 1.264 131 I HN 0.226 nan 8.210 nan 0.000 0.498 132 P HA -0.007 nan 4.420 nan 0.000 0.255 132 P C 0.341 177.681 177.300 0.067 0.000 1.161 132 P CA 0.330 63.484 63.100 0.090 0.000 0.768 132 P CB 0.255 31.979 31.700 0.039 0.000 0.746 133 L N 3.300 124.565 121.223 0.070 0.000 2.349 133 L HA -0.198 4.142 4.340 -0.000 0.000 0.220 133 L C 2.122 178.980 176.870 -0.020 0.000 1.130 133 L CA 1.942 56.816 54.840 0.057 0.000 0.791 133 L CB -1.041 41.048 42.059 0.050 0.000 0.918 133 L HN 0.379 nan 8.230 nan 0.000 0.444 134 S N -1.200 114.349 115.700 -0.251 0.000 2.607 134 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 134 S C 1.952 176.510 174.600 -0.069 0.000 0.969 134 S CA 0.440 58.354 58.200 -0.477 0.000 0.927 134 S CB -0.534 62.146 63.200 -0.868 0.000 0.772 134 S HN 0.395 nan 8.310 nan 0.000 0.533 135 G N 0.903 109.703 108.800 -0.001 0.000 2.650 135 G HA2 0.368 4.328 3.960 -0.000 0.000 0.214 135 G HA3 0.368 4.328 3.960 -0.000 0.000 0.214 135 G C 0.528 175.483 174.900 0.091 0.000 1.136 135 G CA 0.140 45.304 45.100 0.106 0.000 0.789 135 G HN 0.680 nan 8.290 nan 0.000 0.536 136 G N -0.049 108.744 108.800 -0.012 0.000 2.384 136 G HA2 0.434 4.394 3.960 -0.000 0.000 0.316 136 G HA3 0.434 4.394 3.960 -0.000 0.000 0.316 136 G C 0.600 175.321 174.900 -0.298 0.000 1.160 136 G CA -0.665 44.371 45.100 -0.107 0.000 0.936 136 G HN 0.150 nan 8.290 nan 0.000 0.455 137 I N 1.887 122.108 120.570 -0.581 0.000 2.546 137 I HA -0.089 4.081 4.170 -0.000 0.000 0.255 137 I C 2.136 178.082 176.117 -0.284 0.000 1.163 137 I CA 1.404 62.280 61.300 -0.706 0.000 1.457 137 I CB 0.168 37.637 38.000 -0.885 0.000 1.092 137 I HN 0.555 nan 8.210 nan 0.000 0.434 138 D N 0.636 120.918 120.400 -0.197 0.000 2.218 138 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 138 D C 2.049 178.345 176.300 -0.006 0.000 0.976 138 D CA 1.255 55.190 54.000 -0.108 0.000 0.853 138 D CB -0.938 39.793 40.800 -0.116 0.000 0.939 138 D HN 0.317 nan 8.370 nan 0.000 0.481 139 V N 0.687 120.598 119.914 -0.004 0.000 2.244 139 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 139 V C 2.878 179.073 176.094 0.168 0.000 1.042 139 V CA 1.370 63.705 62.300 0.058 0.000 1.006 139 V CB -0.525 31.334 31.823 0.059 0.000 0.641 139 V HN 0.124 nan 8.190 nan 0.000 0.446 140 V N 0.338 120.341 119.914 0.149 0.000 2.332 140 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 140 V C 2.600 178.804 176.094 0.184 0.000 1.055 140 V CA 2.235 64.676 62.300 0.234 0.000 1.038 140 V CB -1.010 30.915 31.823 0.170 0.000 0.651 140 V HN 0.574 nan 8.190 nan 0.000 0.450 141 A N -1.253 121.627 122.820 0.099 0.000 2.067 141 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 141 A C 2.016 179.662 177.584 0.103 0.000 1.156 141 A CA 1.443 53.531 52.037 0.084 0.000 0.683 141 A CB -0.787 18.197 19.000 -0.026 0.000 0.808 141 A HN 0.794 nan 8.150 nan 0.000 0.455 142 H N -0.429 118.645 119.070 0.007 0.000 2.357 142 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 142 H C 1.877 177.130 175.328 -0.124 0.000 1.082 142 H CA 1.686 57.706 56.048 -0.047 0.000 1.342 142 H CB 0.190 29.940 29.762 -0.020 0.000 1.389 142 H HN 0.325 nan 8.280 nan 0.000 0.511 143 E N 0.671 121.024 120.200 0.256 0.000 2.047 143 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 143 E C 2.350 179.031 176.600 0.134 0.000 0.987 143 E CA 0.401 56.979 56.400 0.297 0.000 0.799 143 E CB -0.354 29.502 29.700 0.261 0.000 0.752 143 E HN 0.421 nan 8.360 nan 0.000 0.449 144 L N 1.195 122.461 121.223 0.071 0.000 2.072 144 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 144 L C 1.933 178.696 176.870 -0.177 0.000 1.079 144 L CA 1.635 56.446 54.840 -0.048 0.000 0.752 144 L CB -1.114 41.013 42.059 0.114 0.000 0.906 144 L HN 0.144 nan 8.230 nan 0.000 0.436 145 T N -1.327 113.188 114.554 -0.066 0.000 2.803 145 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 145 T C 1.706 176.274 174.700 -0.219 0.000 1.052 145 T CA 0.977 63.014 62.100 -0.105 0.000 1.136 145 T CB -0.328 68.551 68.868 0.018 0.000 0.864 145 T HN 0.375 nan 8.240 nan 0.000 0.467 146 H N 0.996 119.917 119.070 -0.249 0.000 2.387 146 H HA 0.094 4.650 4.556 -0.000 0.000 0.299 146 H C 2.583 177.526 175.328 -0.643 0.000 1.090 146 H CA 1.291 57.165 56.048 -0.291 0.000 1.332 146 H CB -0.583 29.103 29.762 -0.126 0.000 1.386 146 H HN 0.434 nan 8.280 nan 0.000 0.516 147 A N 0.538 122.762 122.820 -0.994 0.000 1.858 147 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 147 A C 2.881 180.228 177.584 -0.395 0.000 1.190 147 A CA 1.686 52.914 52.037 -1.347 0.000 0.617 147 A CB -0.922 16.810 19.000 -2.113 0.000 0.827 147 A HN 0.198 nan 8.150 nan 0.000 0.443 148 V N -0.181 119.521 119.914 -0.352 0.000 2.233 148 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 148 V C 2.761 178.780 176.094 -0.125 0.000 1.050 148 V CA 2.619 64.780 62.300 -0.233 0.000 1.010 148 V CB -1.436 30.132 31.823 -0.425 0.000 0.637 148 V HN 0.613 nan 8.190 nan 0.000 0.444 149 T N -0.451 114.038 114.554 -0.108 0.000 2.685 149 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 149 T C 1.651 176.350 174.700 -0.002 0.000 1.034 149 T CA 1.925 64.008 62.100 -0.028 0.000 1.149 149 T CB -0.467 68.426 68.868 0.042 0.000 0.860 149 T HN 0.474 nan 8.240 nan 0.000 0.449 150 D N -0.010 120.385 120.400 -0.007 0.000 2.104 150 D HA -0.058 4.582 4.640 -0.000 0.000 0.194 150 D C 1.517 177.769 176.300 -0.080 0.000 0.994 150 D CA 1.154 55.144 54.000 -0.018 0.000 0.830 150 D CB -0.271 40.544 40.800 0.025 0.000 0.959 150 D HN 0.493 nan 8.370 nan 0.000 0.452 151 Y N -0.100 120.188 120.300 -0.021 0.000 2.490 151 Y HA 0.070 4.620 4.550 -0.000 0.000 0.281 151 Y C 1.998 177.869 175.900 -0.049 0.000 1.174 151 Y CA 0.629 58.726 58.100 -0.004 0.000 1.295 151 Y CB 0.025 38.498 38.460 0.022 0.000 1.062 151 Y HN 0.041 nan 8.280 nan 0.000 0.522 152 T N -4.366 110.211 114.554 0.037 0.000 3.066 152 T HA 0.347 4.697 4.350 -0.000 0.000 0.176 152 T C 2.159 176.832 174.700 -0.045 0.000 0.826 152 T CA 0.394 62.468 62.100 -0.044 0.000 1.280 152 T CB -0.786 68.005 68.868 -0.129 0.000 2.214 152 T HN -0.069 nan 8.240 nan 0.000 0.399 153 A N 1.162 123.957 122.820 -0.041 0.000 1.902 153 A HA 0.411 4.731 4.320 -0.000 0.000 0.217 153 A C 2.188 179.775 177.584 0.004 0.000 1.181 153 A CA 1.736 53.765 52.037 -0.013 0.000 0.623 153 A CB -1.687 17.319 19.000 0.010 0.000 0.818 153 A HN 2.013 nan 8.150 nan 0.000 0.443 154 G N -1.096 107.711 108.800 0.011 0.000 2.221 154 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.265 154 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.265 154 G C 0.003 174.932 174.900 0.047 0.000 1.041 154 G CA 0.189 45.299 45.100 0.016 0.000 0.807 154 G HN 0.571 nan 8.290 nan 0.000 0.502 155 L N 0.133 121.402 121.223 0.076 0.000 2.660 155 L HA 0.120 4.459 4.340 -0.000 0.000 0.272 155 L C 1.573 178.520 176.870 0.130 0.000 1.194 155 L CA -0.059 54.844 54.840 0.105 0.000 0.945 155 L CB 0.140 42.279 42.059 0.133 0.000 1.212 155 L HN 0.207 nan 8.230 nan 0.000 0.490 156 I N 3.331 123.967 120.570 0.110 0.000 2.815 156 I HA -0.189 3.981 4.170 -0.000 0.000 0.291 156 I C 0.603 176.834 176.117 0.190 0.000 1.209 156 I CA 0.379 61.754 61.300 0.125 0.000 1.431 156 I CB 0.067 38.117 38.000 0.084 0.000 1.351 156 I HN 0.480 nan 8.210 nan 0.000 0.585 157 Y N 6.306 126.627 120.300 0.035 0.000 3.103 157 Y HA 0.035 4.585 4.550 -0.000 0.000 0.389 157 Y C 0.497 176.423 175.900 0.044 0.000 1.082 157 Y CA -0.150 57.972 58.100 0.037 0.000 1.987 157 Y CB -0.331 38.139 38.460 0.016 0.000 2.096 157 Y HN 0.532 nan 8.280 nan 0.000 0.423 158 Q N -0.502 119.288 119.800 -0.016 0.000 2.522 158 Q HA 0.365 4.705 4.340 -0.000 0.000 0.285 158 Q C -0.722 175.264 176.000 -0.024 0.000 0.982 158 Q CA -1.163 54.615 55.803 -0.042 0.000 0.805 158 Q CB 1.277 30.023 28.738 0.012 0.000 1.457 158 Q HN 0.292 nan 8.270 nan 0.000 0.394 159 N N 0.578 119.264 118.700 -0.023 0.000 1.870 159 N HA -0.250 4.490 4.740 -0.000 0.000 0.135 159 N C 0.453 175.972 175.510 0.015 0.000 0.856 159 N CA 1.439 54.480 53.050 -0.015 0.000 0.877 159 N CB -0.781 37.694 38.487 -0.019 0.000 0.915 159 N HN 0.877 nan 8.380 nan 0.000 0.658 160 E N 0.028 120.235 120.200 0.013 0.000 2.150 160 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 160 E C 1.747 178.495 176.600 0.246 0.000 0.985 160 E CA 1.548 58.017 56.400 0.115 0.000 0.814 160 E CB -0.150 29.483 29.700 -0.112 0.000 0.752 160 E HN 0.594 nan 8.360 nan 0.000 0.466 161 S N 0.037 115.824 115.700 0.145 0.000 2.406 161 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 161 S C 2.139 176.818 174.600 0.132 0.000 1.020 161 S CA 0.901 59.190 58.200 0.149 0.000 0.965 161 S CB -0.280 62.983 63.200 0.104 0.000 0.798 161 S HN 0.272 nan 8.310 nan 0.000 0.488 162 G N 0.846 109.685 108.800 0.065 0.000 2.464 162 G HA2 0.277 4.237 3.960 -0.000 0.000 0.217 162 G HA3 0.277 4.237 3.960 -0.000 0.000 0.217 162 G C 1.534 176.393 174.900 -0.068 0.000 1.138 162 G CA 0.500 45.563 45.100 -0.061 0.000 0.793 162 G HN 0.734 nan 8.290 nan 0.000 0.539 163 A N 0.658 123.520 122.820 0.070 0.000 1.930 163 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 163 A C 2.306 179.978 177.584 0.147 0.000 1.176 163 A CA 0.722 52.836 52.037 0.129 0.000 0.632 163 A CB -0.216 18.965 19.000 0.302 0.000 0.819 163 A HN 0.334 nan 8.150 nan 0.000 0.445 164 I N 0.134 120.810 120.570 0.178 0.000 2.179 164 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 164 I C 2.511 178.715 176.117 0.146 0.000 1.088 164 I CA 1.390 62.770 61.300 0.133 0.000 1.357 164 I CB -0.433 37.666 38.000 0.165 0.000 1.051 164 I HN 0.389 nan 8.210 nan 0.000 0.409 165 N N 0.973 119.772 118.700 0.165 0.000 2.061 165 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 165 N C 1.784 177.420 175.510 0.210 0.000 1.030 165 N CA 1.709 54.889 53.050 0.216 0.000 0.856 165 N CB -0.064 38.612 38.487 0.316 0.000 1.023 165 N HN 0.267 nan 8.380 nan 0.000 0.424 166 E N 0.490 120.811 120.200 0.201 0.000 2.072 166 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 166 E C 1.869 178.516 176.600 0.077 0.000 0.985 166 E CA 0.942 57.451 56.400 0.181 0.000 0.801 166 E CB -0.471 29.275 29.700 0.077 0.000 0.750 166 E HN 0.463 nan 8.360 nan 0.000 0.452 167 A N 0.999 123.861 122.820 0.069 0.000 1.930 167 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 167 A C 2.327 179.911 177.584 -0.000 0.000 1.175 167 A CA 0.917 52.974 52.037 0.035 0.000 0.627 167 A CB -0.570 18.443 19.000 0.021 0.000 0.815 167 A HN 0.172 nan 8.150 nan 0.000 0.443 168 I N -0.540 120.062 120.570 0.053 0.000 2.179 168 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 168 I C 2.659 178.821 176.117 0.076 0.000 1.088 168 I CA 1.524 62.904 61.300 0.133 0.000 1.357 168 I CB -0.219 37.932 38.000 0.252 0.000 1.051 168 I HN 0.227 nan 8.210 nan 0.000 0.409 169 S N 0.146 115.747 115.700 -0.164 0.000 2.399 169 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 169 S C 1.516 175.925 174.600 -0.319 0.000 1.022 169 S CA 1.231 59.151 58.200 -0.467 0.000 0.983 169 S CB -0.222 62.134 63.200 -1.407 0.000 0.803 169 S HN 0.421 nan 8.310 nan 0.000 0.480 170 D N 0.986 121.312 120.400 -0.124 0.000 2.183 170 D HA 0.103 4.743 4.640 -0.000 0.000 0.205 170 D C 1.835 178.113 176.300 -0.037 0.000 0.962 170 D CA 0.575 54.630 54.000 0.092 0.000 0.849 170 D CB -0.213 40.672 40.800 0.142 0.000 0.978 170 D HN 0.332 nan 8.370 nan 0.000 0.488 171 I N 0.113 120.608 120.570 -0.125 0.000 2.142 171 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 171 I C 1.910 177.796 176.117 -0.385 0.000 1.078 171 I CA 1.005 62.125 61.300 -0.300 0.000 1.343 171 I CB -0.175 37.504 38.000 -0.535 0.000 1.046 171 I HN -0.121 nan 8.210 nan 0.000 0.405 172 F N 0.512 120.405 119.950 -0.094 0.000 2.558 172 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 172 F C 2.379 178.041 175.800 -0.230 0.000 1.119 172 F CA 0.941 58.855 58.000 -0.144 0.000 1.451 172 F CB -0.925 38.065 39.000 -0.017 0.000 1.091 172 F HN 0.003 nan 8.300 nan 0.000 0.563 173 G N -0.856 107.929 108.800 -0.024 0.000 2.408 173 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 173 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 173 G C 1.760 176.577 174.900 -0.138 0.000 1.150 173 G CA 1.340 46.410 45.100 -0.050 0.000 0.776 173 G HN 0.256 nan 8.290 nan 0.000 0.542 174 T N 0.997 115.453 114.554 -0.163 0.000 2.904 174 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 174 T C 2.264 176.824 174.700 -0.234 0.000 1.059 174 T CA 0.430 62.382 62.100 -0.246 0.000 1.137 174 T CB -0.077 68.604 68.868 -0.313 0.000 0.879 174 T HN 0.029 nan 8.240 nan 0.000 0.467 175 L N 0.992 122.066 121.223 -0.247 0.000 2.093 175 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 175 L C 2.513 179.222 176.870 -0.270 0.000 1.085 175 L CA 1.233 55.957 54.840 -0.195 0.000 0.755 175 L CB -0.897 41.041 42.059 -0.200 0.000 0.904 175 L HN 0.130 nan 8.230 nan 0.000 0.435 176 V N -0.664 118.948 119.914 -0.504 0.000 2.358 176 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 176 V C 2.478 178.475 176.094 -0.162 0.000 1.047 176 V CA 1.768 63.773 62.300 -0.492 0.000 1.035 176 V CB -0.579 30.956 31.823 -0.480 0.000 0.658 176 V HN 0.536 nan 8.190 nan 0.000 0.452 177 E N -0.303 119.779 120.200 -0.196 0.000 2.153 177 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 177 E C 2.038 178.513 176.600 -0.208 0.000 0.988 177 E CA 1.495 57.762 56.400 -0.221 0.000 0.811 177 E CB -0.159 29.351 29.700 -0.317 0.000 0.746 177 E HN 0.588 nan 8.360 nan 0.000 0.466 178 F N -0.527 119.325 119.950 -0.164 0.000 2.206 178 F HA -0.076 4.451 4.527 0.000 0.000 0.298 178 F C 2.165 177.955 175.800 -0.017 0.000 1.090 178 F CA 1.223 59.154 58.000 -0.115 0.000 1.323 178 F CB -0.607 38.311 39.000 -0.137 0.000 1.028 178 F HN 0.128 nan 8.300 nan 0.000 0.492 179 Y N 0.662 121.016 120.300 0.091 0.000 2.114 179 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 179 Y C 2.306 178.245 175.900 0.065 0.000 1.165 179 Y CA 1.781 59.942 58.100 0.102 0.000 1.148 179 Y CB -0.387 38.168 38.460 0.157 0.000 0.972 179 Y HN -0.018 nan 8.280 nan 0.000 0.504 180 A N -0.315 122.567 122.820 0.105 0.000 2.123 180 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 180 A C 1.103 178.671 177.584 -0.028 0.000 1.152 180 A CA 0.845 52.889 52.037 0.012 0.000 0.728 180 A CB -0.631 18.438 19.000 0.114 0.000 0.814 180 A HN 0.737 nan 8.150 nan 0.000 0.464 181 N N -1.663 117.019 118.700 -0.030 0.000 2.780 181 N HA -0.149 4.590 4.740 -0.000 0.000 0.248 181 N C -0.021 175.460 175.510 -0.049 0.000 1.102 181 N CA 0.887 53.918 53.050 -0.032 0.000 0.697 181 N CB -1.177 37.300 38.487 -0.018 0.000 1.028 181 N HN 0.422 nan 8.380 nan 0.000 0.554 182 K N 1.512 121.865 120.400 -0.079 0.000 2.758 182 K HA 0.127 4.447 4.320 -0.000 0.000 0.250 182 K C -0.024 176.499 176.600 -0.129 0.000 1.268 182 K CA -0.231 56.013 56.287 -0.072 0.000 1.228 182 K CB -0.606 31.866 32.500 -0.045 0.000 1.715 182 K HN 0.454 nan 8.250 nan 0.000 0.334 183 N N 1.518 120.148 118.700 -0.117 0.000 2.641 183 N HA -0.128 4.612 4.740 -0.000 0.000 0.267 183 N C -2.828 172.524 175.510 -0.264 0.000 1.087 183 N CA 0.134 53.103 53.050 -0.135 0.000 0.731 183 N CB -0.144 38.288 38.487 -0.091 0.000 0.886 183 N HN 0.321 nan 8.380 nan 0.000 0.547 184 P HA 0.378 nan 4.420 nan 0.000 0.279 184 P C -0.581 176.253 177.300 -0.776 0.000 1.252 184 P CA -0.056 62.496 63.100 -0.913 0.000 0.811 184 P CB 0.975 31.645 31.700 -1.717 0.000 1.035 185 D N -1.389 118.561 120.400 -0.750 0.000 2.838 185 D HA 0.317 4.957 4.640 -0.000 0.000 0.334 185 D C -1.295 174.778 176.300 -0.377 0.000 1.315 185 D CA -0.588 53.235 54.000 -0.295 0.000 0.917 185 D CB 0.021 40.772 40.800 -0.082 0.000 1.435 185 D HN 0.258 nan 8.370 nan 0.000 0.517 186 W N 0.019 121.362 121.300 0.070 0.000 2.570 186 W HA 0.382 5.042 4.660 -0.000 0.000 0.410 186 W C -0.307 176.216 176.519 0.007 0.000 0.889 186 W CA -0.427 56.971 57.345 0.088 0.000 2.386 186 W CB 0.729 30.276 29.460 0.145 0.000 1.228 186 W HN 0.022 nan 8.180 nan 0.000 0.692 187 E N 0.972 121.231 120.200 0.098 0.000 2.227 187 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 187 E C -0.313 176.284 176.600 -0.004 0.000 0.907 187 E CA -0.819 55.614 56.400 0.056 0.000 0.786 187 E CB 2.547 32.270 29.700 0.039 0.000 1.191 187 E HN -0.143 nan 8.360 nan 0.000 0.411 188 I N 0.665 121.227 120.570 -0.015 0.000 2.378 188 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 188 I C 1.243 177.309 176.117 -0.085 0.000 0.992 188 I CA -0.234 61.039 61.300 -0.044 0.000 1.154 188 I CB 0.625 38.614 38.000 -0.019 0.000 1.315 188 I HN 0.800 nan 8.210 nan 0.000 0.448 189 G N 5.262 114.033 108.800 -0.048 0.000 2.168 189 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 189 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 189 G C 1.088 176.020 174.900 0.054 0.000 0.977 189 G CA 0.647 45.754 45.100 0.011 0.000 0.659 189 G HN 0.789 nan 8.290 nan 0.000 0.533 190 E N 0.726 120.934 120.200 0.013 0.000 2.171 190 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 190 E C 1.391 178.030 176.600 0.065 0.000 0.997 190 E CA 1.809 58.238 56.400 0.048 0.000 0.810 190 E CB -0.411 29.300 29.700 0.019 0.000 0.738 190 E HN 0.422 nan 8.360 nan 0.000 0.467 191 D N 0.595 121.021 120.400 0.043 0.000 2.224 191 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 191 D C 1.996 178.343 176.300 0.077 0.000 0.965 191 D CA 1.728 55.752 54.000 0.039 0.000 0.852 191 D CB 0.387 41.188 40.800 0.001 0.000 0.947 191 D HN 0.348 nan 8.370 nan 0.000 0.494 192 V N -2.582 117.416 119.914 0.141 0.000 3.661 192 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 192 V C 0.458 176.714 176.094 0.270 0.000 1.315 192 V CA -0.452 61.981 62.300 0.221 0.000 1.072 192 V CB -0.713 31.288 31.823 0.297 0.000 0.830 192 V HN -0.106 nan 8.190 nan 0.000 0.443 193 Y N 3.628 123.919 120.300 -0.015 0.000 2.304 193 Y HA 0.444 4.994 4.550 -0.000 0.000 0.328 193 Y C 1.279 177.037 175.900 -0.237 0.000 1.123 193 Y CA 0.134 58.062 58.100 -0.287 0.000 1.218 193 Y CB 0.725 39.026 38.460 -0.266 0.000 1.207 193 Y HN 0.568 nan 8.280 nan 0.000 0.495 194 T N 5.268 119.317 114.554 -0.842 0.000 2.473 194 T HA -0.136 4.214 4.350 -0.000 0.000 0.503 194 T C -1.946 172.587 174.700 -0.279 0.000 0.806 194 T CA -0.008 61.731 62.100 -0.601 0.000 2.696 194 T CB -0.914 67.509 68.868 -0.741 0.000 1.618 194 T HN 0.640 nan 8.240 nan 0.000 0.428 195 P HA -0.023 nan 4.420 nan 0.000 0.221 195 P C 1.740 178.991 177.300 -0.081 0.000 1.145 195 P CA 1.522 64.567 63.100 -0.091 0.000 0.795 195 P CB -0.416 31.255 31.700 -0.050 0.000 0.775 196 G N -1.106 107.631 108.800 -0.105 0.000 2.539 196 G HA2 0.039 3.999 3.960 -0.000 0.000 0.215 196 G HA3 0.039 3.999 3.960 -0.000 0.000 0.215 196 G C 0.567 175.423 174.900 -0.073 0.000 1.141 196 G CA 0.130 45.183 45.100 -0.078 0.000 0.806 196 G HN 0.115 nan 8.290 nan 0.000 0.533 197 I N 0.605 121.117 120.570 -0.096 0.000 2.577 197 I HA 0.535 4.705 4.170 -0.000 0.000 0.300 197 I C 0.126 176.216 176.117 -0.044 0.000 0.990 197 I CA -1.632 59.626 61.300 -0.070 0.000 1.283 197 I CB 1.145 39.095 38.000 -0.085 0.000 1.411 197 I HN -0.100 nan 8.210 nan 0.000 0.515 198 S N 1.564 117.256 115.700 -0.014 0.000 2.542 198 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 198 S C 0.590 175.205 174.600 0.026 0.000 1.089 198 S CA 0.216 58.418 58.200 0.003 0.000 0.961 198 S CB 1.435 64.634 63.200 -0.002 0.000 1.062 198 S HN 1.267 nan 8.310 nan 0.000 0.483 199 G N 2.960 111.782 108.800 0.038 0.000 2.184 199 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 199 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 199 G C -0.122 174.839 174.900 0.100 0.000 0.975 199 G CA 0.717 45.852 45.100 0.058 0.000 0.642 199 G HN 0.965 nan 8.290 nan 0.000 0.536 200 D N 0.010 120.480 120.400 0.117 0.000 2.529 200 D HA 0.792 5.432 4.640 -0.000 0.000 0.273 200 D C 0.426 176.834 176.300 0.180 0.000 1.197 200 D CA 0.120 54.243 54.000 0.205 0.000 1.070 200 D CB 1.315 42.231 40.800 0.193 0.000 1.134 200 D HN 1.128 nan 8.370 nan 0.000 0.590 201 S N -1.662 114.072 115.700 0.057 0.000 2.636 201 S HA 0.221 4.691 4.470 -0.000 0.000 0.266 201 S C 0.204 174.348 174.600 -0.761 0.000 1.147 201 S CA -0.735 57.374 58.200 -0.152 0.000 0.815 201 S CB 0.637 63.807 63.200 -0.050 0.000 1.119 201 S HN 0.300 nan 8.310 nan 0.000 0.470 202 L N 1.126 121.802 121.223 -0.912 0.000 1.994 202 L HA 0.386 4.726 4.340 -0.000 0.000 0.208 202 L C 0.976 177.447 176.870 -0.665 0.000 1.071 202 L CA 1.815 56.073 54.840 -0.971 0.000 0.745 202 L CB -0.730 40.955 42.059 -0.622 0.000 0.892 202 L HN 0.781 nan 8.230 nan 0.000 0.431 203 R N -1.992 118.296 120.500 -0.353 0.000 2.808 203 R HA 0.483 4.823 4.340 -0.000 0.000 0.272 203 R C -1.111 175.246 176.300 0.095 0.000 0.995 203 R CA -0.499 55.554 56.100 -0.078 0.000 0.917 203 R CB 1.799 32.111 30.300 0.020 0.000 1.217 203 R HN 0.022 nan 8.270 nan 0.000 0.471 204 S N 1.114 116.960 115.700 0.243 0.000 2.473 204 S HA 0.349 4.819 4.470 -0.000 0.000 0.307 204 S C 0.494 175.142 174.600 0.080 0.000 1.094 204 S CA -0.633 57.675 58.200 0.181 0.000 1.070 204 S CB 1.209 64.501 63.200 0.153 0.000 1.019 204 S HN 0.668 nan 8.310 nan 0.000 0.480 205 M N 3.023 122.661 119.600 0.064 0.000 2.466 205 M HA 0.036 4.516 4.480 -0.000 0.000 0.265 205 M C 2.277 178.437 176.300 -0.233 0.000 1.122 205 M CA 0.719 56.043 55.300 0.040 0.000 1.157 205 M CB -0.297 32.454 32.600 0.251 0.000 1.352 205 M HN 0.799 nan 8.290 nan 0.000 0.464 206 S N -0.384 115.035 115.700 -0.467 0.000 2.402 206 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 206 S C 0.655 174.868 174.600 -0.645 0.000 1.021 206 S CA 1.264 58.769 58.200 -1.159 0.000 0.974 206 S CB -0.103 62.532 63.200 -0.942 0.000 0.800 206 S HN 0.414 nan 8.310 nan 0.000 0.484 207 D N 0.686 120.893 120.400 -0.322 0.000 2.668 207 D HA 0.419 5.059 4.640 -0.000 0.000 0.247 207 D C -2.498 173.740 176.300 -0.103 0.000 1.268 207 D CA -1.950 51.937 54.000 -0.188 0.000 0.842 207 D CB 1.257 41.950 40.800 -0.177 0.000 1.399 207 D HN -0.083 nan 8.370 nan 0.000 0.530 208 P HA -0.124 nan 4.420 nan 0.000 0.217 208 P C 1.232 178.547 177.300 0.025 0.000 1.148 208 P CA 1.317 64.439 63.100 0.037 0.000 0.828 208 P CB 0.316 32.055 31.700 0.064 0.000 0.783 209 A N -0.457 122.362 122.820 -0.002 0.000 2.125 209 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 209 A C 2.196 179.713 177.584 -0.112 0.000 1.156 209 A CA 1.536 53.564 52.037 -0.015 0.000 0.671 209 A CB -1.126 17.884 19.000 0.018 0.000 0.794 209 A HN 0.131 nan 8.150 nan 0.000 0.459 210 K N -1.160 119.080 120.400 -0.266 0.000 2.059 210 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 210 K C 0.720 176.917 176.600 -0.672 0.000 1.050 210 K CA 2.151 58.108 56.287 -0.551 0.000 0.927 210 K CB -0.290 31.727 32.500 -0.805 0.000 0.714 210 K HN 0.680 nan 8.250 nan 0.000 0.447 211 Y N -1.128 119.177 120.300 0.009 0.000 2.607 211 Y HA 0.262 4.812 4.550 0.000 0.000 0.266 211 Y C 1.018 176.925 175.900 0.012 0.000 1.178 211 Y CA -0.161 57.945 58.100 0.010 0.000 1.226 211 Y CB 1.254 39.713 38.460 -0.002 0.000 1.144 211 Y HN 0.297 nan 8.280 nan 0.000 0.528 212 G N 0.181 109.026 108.800 0.076 0.000 2.143 212 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 212 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 212 G C -0.455 174.496 174.900 0.084 0.000 0.981 212 G CA -0.067 45.077 45.100 0.074 0.000 0.665 212 G HN 0.291 nan 8.290 nan 0.000 0.528 213 D N 1.601 122.063 120.400 0.104 0.000 2.255 213 D HA 0.425 5.064 4.640 -0.000 0.000 0.249 213 D C -1.710 174.664 176.300 0.124 0.000 1.078 213 D CA -1.123 52.944 54.000 0.110 0.000 0.896 213 D CB 1.370 42.246 40.800 0.127 0.000 1.194 213 D HN 0.196 nan 8.370 nan 0.000 0.429 214 P HA 0.007 nan 4.420 nan 0.000 0.267 214 P C -0.148 177.277 177.300 0.209 0.000 1.200 214 P CA -0.022 63.185 63.100 0.178 0.000 0.772 214 P CB 0.786 32.593 31.700 0.179 0.000 0.855 215 D N -0.961 119.608 120.400 0.282 0.000 2.540 215 D HA 0.095 4.735 4.640 -0.000 0.000 0.229 215 D C 0.051 176.660 176.300 0.516 0.000 1.250 215 D CA 0.127 54.326 54.000 0.332 0.000 0.817 215 D CB -0.265 40.729 40.800 0.324 0.000 1.060 215 D HN 0.410 nan 8.370 nan 0.000 0.508 216 H N -0.529 118.719 119.070 0.295 0.000 2.974 216 H HA 0.086 4.642 4.556 -0.000 0.000 0.366 216 H C -0.687 174.772 175.328 0.220 0.000 1.155 216 H CA -0.566 55.609 56.048 0.212 0.000 1.186 216 H CB 1.642 31.391 29.762 -0.022 0.000 1.799 216 H HN -0.195 nan 8.280 nan 0.000 0.541 217 Y N 2.853 122.996 120.300 -0.262 0.000 2.333 217 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 217 Y C 2.415 178.369 175.900 0.089 0.000 1.144 217 Y CA 2.233 60.340 58.100 0.012 0.000 1.228 217 Y CB 0.077 38.526 38.460 -0.018 0.000 0.985 217 Y HN 0.552 nan 8.280 nan 0.000 0.542 218 S N -1.512 114.341 115.700 0.254 0.000 2.603 218 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 218 S C 1.566 176.186 174.600 0.034 0.000 0.972 218 S CA 0.755 59.023 58.200 0.112 0.000 0.935 218 S CB -0.215 63.075 63.200 0.151 0.000 0.769 218 S HN 0.354 nan 8.310 nan 0.000 0.536 219 K N 0.788 121.228 120.400 0.066 0.000 2.353 219 K HA 0.287 4.607 4.320 -0.000 0.000 0.195 219 K C 0.728 177.358 176.600 0.051 0.000 1.031 219 K CA -0.368 55.964 56.287 0.075 0.000 1.079 219 K CB 0.215 32.802 32.500 0.145 0.000 0.857 219 K HN 0.275 nan 8.250 nan 0.000 0.535 220 R N 0.902 121.368 120.500 -0.058 0.000 2.587 220 R HA -0.150 4.190 4.340 -0.000 0.000 0.268 220 R C -0.823 175.476 176.300 -0.001 0.000 0.978 220 R CA 0.393 56.434 56.100 -0.098 0.000 1.097 220 R CB 0.142 30.158 30.300 -0.473 0.000 0.917 220 R HN 0.025 nan 8.270 nan 0.000 0.414 221 Y N 3.193 123.456 120.300 -0.062 0.000 2.313 221 Y HA 0.142 4.692 4.550 -0.000 0.000 0.332 221 Y C 0.643 176.504 175.900 -0.065 0.000 1.071 221 Y CA -0.057 58.020 58.100 -0.038 0.000 1.169 221 Y CB 1.505 39.966 38.460 0.003 0.000 1.192 221 Y HN 0.702 nan 8.280 nan 0.000 0.487 222 T N 1.184 115.344 114.554 -0.656 0.000 3.044 222 T HA 0.364 4.714 4.350 -0.000 0.000 0.260 222 T C 0.956 175.200 174.700 -0.760 0.000 1.019 222 T CA 0.186 61.938 62.100 -0.579 0.000 0.921 222 T CB -0.133 68.556 68.868 -0.298 0.000 1.053 222 T HN 0.733 nan 8.240 nan 0.000 0.533 223 G N 1.006 108.955 108.800 -1.418 0.000 2.580 223 G HA2 0.349 4.309 3.960 -0.000 0.000 0.225 223 G HA3 0.349 4.309 3.960 -0.000 0.000 0.225 223 G C 0.720 175.401 174.900 -0.366 0.000 1.521 223 G CA 0.318 45.038 45.100 -0.633 0.000 1.068 223 G HN 0.223 nan 8.290 nan 0.000 0.564 224 T N 0.025 114.551 114.554 -0.046 0.000 3.000 224 T HA 0.134 4.484 4.350 -0.000 0.000 0.248 224 T C 1.117 175.922 174.700 0.175 0.000 1.034 224 T CA 0.372 62.518 62.100 0.075 0.000 1.060 224 T CB -0.035 68.864 68.868 0.052 0.000 0.983 224 T HN 0.627 nan 8.240 nan 0.000 0.482 225 Q N 1.311 121.286 119.800 0.292 0.000 2.443 225 Q HA 0.317 4.657 4.340 -0.000 0.000 0.232 225 Q C -0.175 175.945 176.000 0.200 0.000 1.026 225 Q CA -0.273 55.641 55.803 0.186 0.000 0.924 225 Q CB 0.033 28.846 28.738 0.125 0.000 1.256 225 Q HN 0.010 nan 8.270 nan 0.000 0.519 226 D N 0.395 120.875 120.400 0.134 0.000 2.686 226 D HA -0.265 4.375 4.640 -0.000 0.000 0.235 226 D C -1.109 175.269 176.300 0.130 0.000 1.160 226 D CA 1.357 55.446 54.000 0.148 0.000 0.645 226 D CB -1.838 39.057 40.800 0.158 0.000 1.039 226 D HN 0.925 nan 8.370 nan 0.000 0.423 227 N N -1.072 117.690 118.700 0.104 0.000 2.727 227 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 227 N C 0.755 176.292 175.510 0.044 0.000 1.048 227 N CA 1.192 54.278 53.050 0.059 0.000 0.714 227 N CB -1.171 37.325 38.487 0.015 0.000 0.959 227 N HN 0.849 nan 8.380 nan 0.000 0.544 228 G N -1.440 107.425 108.800 0.108 0.000 2.171 228 G HA2 0.124 4.084 3.960 -0.000 0.000 0.238 228 G HA3 0.124 4.084 3.960 -0.000 0.000 0.238 228 G C 0.760 175.778 174.900 0.197 0.000 1.039 228 G CA 0.383 45.538 45.100 0.092 0.000 0.759 228 G HN 1.544 nan 8.290 nan 0.000 0.501 229 G N -2.168 106.817 108.800 0.309 0.000 2.295 229 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.287 229 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.287 229 G C 1.294 176.286 174.900 0.155 0.000 1.055 229 G CA 0.681 45.954 45.100 0.289 0.000 0.922 229 G HN 1.474 nan 8.290 nan 0.000 0.503 230 V N -0.612 119.324 119.914 0.037 0.000 2.392 230 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 230 V C 2.253 178.257 176.094 -0.150 0.000 1.059 230 V CA 2.834 65.045 62.300 -0.149 0.000 1.051 230 V CB -0.418 31.124 31.823 -0.468 0.000 0.658 230 V HN 0.741 nan 8.190 nan 0.000 0.455 231 H N -2.044 117.059 119.070 0.056 0.000 2.551 231 H HA 0.321 4.877 4.556 -0.000 0.000 0.271 231 H C 1.609 176.981 175.328 0.074 0.000 0.984 231 H CA 0.348 56.448 56.048 0.087 0.000 1.164 231 H CB 0.193 30.005 29.762 0.084 0.000 1.437 231 H HN 0.384 nan 8.280 nan 0.000 0.550 232 I N -0.305 120.361 120.570 0.160 0.000 3.098 232 I HA -0.066 4.104 4.170 -0.000 0.000 0.241 232 I C 1.393 177.608 176.117 0.163 0.000 1.081 232 I CA 0.145 61.515 61.300 0.116 0.000 1.487 232 I CB 0.047 38.056 38.000 0.016 0.000 1.366 232 I HN 0.058 nan 8.210 nan 0.000 0.463 233 N N 1.311 120.137 118.700 0.211 0.000 2.519 233 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 233 N C 1.909 177.612 175.510 0.322 0.000 1.062 233 N CA 1.378 54.610 53.050 0.303 0.000 0.910 233 N CB -0.340 38.353 38.487 0.344 0.000 0.958 233 N HN 0.412 nan 8.380 nan 0.000 0.445 234 S N -0.319 115.507 115.700 0.211 0.000 2.399 234 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 234 S C 2.175 176.841 174.600 0.111 0.000 1.022 234 S CA 1.184 59.468 58.200 0.140 0.000 0.983 234 S CB -0.916 62.354 63.200 0.116 0.000 0.803 234 S HN 0.305 nan 8.310 nan 0.000 0.480 235 G N 2.066 110.944 108.800 0.130 0.000 2.475 235 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 235 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 235 G C 1.367 176.320 174.900 0.088 0.000 1.125 235 G CA 1.070 46.233 45.100 0.106 0.000 0.755 235 G HN 0.623 nan 8.290 nan 0.000 0.565 236 I N 0.765 121.414 120.570 0.132 0.000 2.179 236 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 236 I C 2.458 178.562 176.117 -0.021 0.000 1.088 236 I CA 0.725 62.106 61.300 0.136 0.000 1.357 236 I CB -0.250 37.962 38.000 0.353 0.000 1.051 236 I HN 0.075 nan 8.210 nan 0.000 0.409 237 I N 0.758 121.259 120.570 -0.115 0.000 2.406 237 I HA -0.165 4.005 4.170 -0.000 0.000 0.249 237 I C 2.124 178.175 176.117 -0.110 0.000 1.122 237 I CA 1.361 62.566 61.300 -0.157 0.000 1.431 237 I CB -1.651 36.252 38.000 -0.161 0.000 1.087 237 I HN 0.272 nan 8.210 nan 0.000 0.424 238 N N 1.437 120.104 118.700 -0.054 0.000 2.142 238 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 238 N C 1.814 177.310 175.510 -0.024 0.000 1.023 238 N CA 1.101 54.137 53.050 -0.023 0.000 0.852 238 N CB -0.255 38.253 38.487 0.035 0.000 0.998 238 N HN 0.199 nan 8.380 nan 0.000 0.424 239 K N 1.305 121.675 120.400 -0.050 0.000 2.002 239 K HA 0.059 4.379 4.320 -0.000 0.000 0.209 239 K C 1.819 178.349 176.600 -0.116 0.000 1.048 239 K CA 1.472 57.706 56.287 -0.089 0.000 0.930 239 K CB -0.848 31.575 32.500 -0.129 0.000 0.714 239 K HN 0.104 nan 8.250 nan 0.000 0.438 240 A N 0.483 123.190 122.820 -0.187 0.000 1.892 240 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 240 A C 2.382 179.803 177.584 -0.272 0.000 1.188 240 A CA 2.505 54.349 52.037 -0.323 0.000 0.631 240 A CB -1.204 17.413 19.000 -0.638 0.000 0.822 240 A HN 0.437 nan 8.150 nan 0.000 0.447 241 A N -1.752 120.936 122.820 -0.220 0.000 1.933 241 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 241 A C 2.153 179.608 177.584 -0.214 0.000 1.175 241 A CA 1.653 53.548 52.037 -0.237 0.000 0.628 241 A CB -0.790 17.992 19.000 -0.362 0.000 0.814 241 A HN 0.779 nan 8.150 nan 0.000 0.444 242 Y N -0.197 119.916 120.300 -0.312 0.000 2.145 242 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 242 Y C 1.968 177.580 175.900 -0.480 0.000 1.145 242 Y CA 1.729 59.506 58.100 -0.538 0.000 1.148 242 Y CB -0.237 37.951 38.460 -0.453 0.000 0.981 242 Y HN 0.199 nan 8.280 nan 0.000 0.507 243 L N 0.600 121.544 121.223 -0.464 0.000 2.017 243 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 243 L C 2.401 179.061 176.870 -0.349 0.000 1.073 243 L CA 1.655 56.266 54.840 -0.382 0.000 0.745 243 L CB -1.157 40.791 42.059 -0.185 0.000 0.894 243 L HN 0.369 nan 8.230 nan 0.000 0.432 244 I N -1.684 118.733 120.570 -0.256 0.000 2.194 244 I HA -0.368 3.802 4.170 -0.000 0.000 0.246 244 I C 2.659 178.658 176.117 -0.196 0.000 1.093 244 I CA 1.659 62.861 61.300 -0.163 0.000 1.355 244 I CB -0.475 37.498 38.000 -0.045 0.000 1.046 244 I HN 0.301 nan 8.210 nan 0.000 0.413 245 S N -0.031 115.494 115.700 -0.292 0.000 2.325 245 S HA -0.126 4.344 4.470 -0.000 0.000 0.214 245 S C 1.998 176.373 174.600 -0.374 0.000 1.031 245 S CA 0.942 58.971 58.200 -0.286 0.000 0.972 245 S CB 0.041 63.085 63.200 -0.261 0.000 0.908 245 S HN 0.331 nan 8.310 nan 0.000 0.453 246 Q N 0.421 119.853 119.800 -0.613 0.000 2.250 246 Q HA 0.324 4.664 4.340 -0.000 0.000 0.200 246 Q C 1.326 177.072 176.000 -0.424 0.000 0.941 246 Q CA 0.823 56.273 55.803 -0.589 0.000 0.872 246 Q CB -0.523 27.561 28.738 -1.089 0.000 0.965 246 Q HN 0.685 nan 8.270 nan 0.000 0.480 247 G N -0.671 107.879 108.800 -0.417 0.000 2.712 247 G HA2 0.265 4.225 3.960 -0.000 0.000 0.683 247 G HA3 0.265 4.225 3.960 -0.000 0.000 0.683 247 G C -0.061 174.721 174.900 -0.196 0.000 1.320 247 G CA -0.142 44.814 45.100 -0.239 0.000 0.847 247 G HN 0.760 nan 8.290 nan 0.000 0.553 248 G N -2.259 106.482 108.800 -0.099 0.000 2.347 248 G HA2 0.604 4.563 3.960 -0.000 0.000 0.321 248 G HA3 0.604 4.563 3.960 -0.000 0.000 0.321 248 G C -0.654 174.250 174.900 0.007 0.000 1.412 248 G CA 0.485 45.561 45.100 -0.040 0.000 0.990 248 G HN 1.798 nan 8.290 nan 0.000 0.637 249 T N 0.742 115.316 114.554 0.034 0.000 2.770 249 T HA 0.544 4.893 4.350 -0.000 0.000 0.297 249 T C -0.575 174.192 174.700 0.113 0.000 0.997 249 T CA -0.175 61.960 62.100 0.058 0.000 0.949 249 T CB 0.970 69.854 68.868 0.027 0.000 0.941 249 T HN 0.724 nan 8.240 nan 0.000 0.457 250 H N 1.912 121.005 119.070 0.038 0.000 2.481 250 H HA 0.331 4.887 4.556 -0.000 0.000 0.333 250 H C -0.452 174.961 175.328 0.142 0.000 1.066 250 H CA -1.100 54.979 56.048 0.052 0.000 1.209 250 H CB 0.171 30.008 29.762 0.125 0.000 1.445 250 H HN 0.710 nan 8.280 nan 0.000 0.488 251 Y N 2.904 123.048 120.300 -0.260 0.000 3.305 251 Y HA -0.286 4.264 4.550 -0.000 0.000 0.212 251 Y C 1.611 177.468 175.900 -0.071 0.000 1.248 251 Y CA 1.317 59.291 58.100 -0.210 0.000 1.359 251 Y CB -1.299 37.002 38.460 -0.265 0.000 1.407 251 Y HN 1.103 nan 8.280 nan 0.000 0.572 252 G N -1.724 107.102 108.800 0.044 0.000 2.184 252 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 252 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 252 G C -0.112 174.827 174.900 0.065 0.000 0.975 252 G CA 0.092 45.221 45.100 0.048 0.000 0.642 252 G HN 0.691 nan 8.290 nan 0.000 0.536 253 V N 1.566 121.540 119.914 0.100 0.000 2.350 253 V HA 0.616 4.736 4.120 -0.000 0.000 0.276 253 V C 0.526 176.671 176.094 0.087 0.000 1.028 253 V CA -0.293 62.068 62.300 0.100 0.000 0.860 253 V CB 1.595 33.497 31.823 0.133 0.000 0.990 253 V HN 0.297 nan 8.190 nan 0.000 0.453 254 S N 3.998 119.730 115.700 0.053 0.000 2.499 254 S HA 0.641 5.111 4.470 -0.000 0.000 0.279 254 S C -0.205 174.406 174.600 0.018 0.000 1.219 254 S CA -0.494 57.724 58.200 0.030 0.000 1.062 254 S CB 1.501 64.711 63.200 0.017 0.000 0.978 254 S HN 0.511 nan 8.310 nan 0.000 0.489 255 V N 3.655 123.566 119.914 -0.004 0.000 2.588 255 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 255 V C -0.250 175.809 176.094 -0.058 0.000 1.042 255 V CA -0.853 61.428 62.300 -0.031 0.000 0.877 255 V CB 1.751 33.543 31.823 -0.051 0.000 0.996 255 V HN 0.640 nan 8.190 nan 0.000 0.425 256 V N 3.290 123.171 119.914 -0.056 0.000 2.465 256 V HA 0.598 4.718 4.120 -0.000 0.000 0.279 256 V C 1.011 177.047 176.094 -0.097 0.000 1.045 256 V CA -0.119 62.140 62.300 -0.068 0.000 0.938 256 V CB 1.551 33.342 31.823 -0.053 0.000 0.986 256 V HN 1.009 nan 8.190 nan 0.000 0.467 257 G N 3.375 112.102 108.800 -0.123 0.000 2.390 257 G HA2 0.467 4.427 3.960 -0.000 0.000 0.270 257 G HA3 0.467 4.427 3.960 -0.000 0.000 0.270 257 G C 0.576 175.399 174.900 -0.130 0.000 1.211 257 G CA -0.479 44.528 45.100 -0.155 0.000 0.842 257 G HN 0.977 nan 8.290 nan 0.000 0.519 258 I N 0.244 120.738 120.570 -0.126 0.000 3.883 258 I HA 0.504 4.674 4.170 -0.000 0.000 0.326 258 I C 0.876 176.927 176.117 -0.110 0.000 1.283 258 I CA 0.124 61.350 61.300 -0.123 0.000 1.161 258 I CB -0.350 37.565 38.000 -0.142 0.000 1.012 258 I HN 0.827 nan 8.210 nan 0.000 0.421 259 G N 2.928 111.661 108.800 -0.111 0.000 2.692 259 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 259 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 259 G C 0.460 175.334 174.900 -0.043 0.000 1.243 259 G CA -0.130 44.920 45.100 -0.083 0.000 0.782 259 G HN 0.631 nan 8.290 nan 0.000 0.625 260 R N 0.424 120.909 120.500 -0.025 0.000 2.236 260 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 260 R C 1.461 177.789 176.300 0.047 0.000 1.036 260 R CA 1.654 57.764 56.100 0.017 0.000 1.001 260 R CB -0.068 30.211 30.300 -0.034 0.000 0.896 260 R HN 0.490 nan 8.270 nan 0.000 0.464 261 D N 1.157 121.587 120.400 0.050 0.000 2.084 261 D HA -0.070 4.569 4.640 -0.000 0.000 0.196 261 D C 1.560 177.945 176.300 0.141 0.000 0.985 261 D CA 1.410 55.463 54.000 0.088 0.000 0.826 261 D CB 0.224 41.052 40.800 0.047 0.000 0.978 261 D HN 0.197 nan 8.370 nan 0.000 0.456 262 K N -0.335 120.131 120.400 0.110 0.000 2.103 262 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 262 K C 1.907 178.632 176.600 0.209 0.000 1.052 262 K CA 0.431 56.805 56.287 0.146 0.000 0.945 262 K CB -0.104 32.371 32.500 -0.042 0.000 0.722 262 K HN 0.085 nan 8.250 nan 0.000 0.443 263 L N 0.633 121.953 121.223 0.163 0.000 1.994 263 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 263 L C 2.108 179.159 176.870 0.302 0.000 1.071 263 L CA 2.267 57.237 54.840 0.218 0.000 0.745 263 L CB -1.137 40.980 42.059 0.096 0.000 0.892 263 L HN 0.187 nan 8.230 nan 0.000 0.431 264 G N -0.610 108.337 108.800 0.246 0.000 2.469 264 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.219 264 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.219 264 G C 1.737 177.005 174.900 0.614 0.000 1.150 264 G CA 1.138 46.464 45.100 0.377 0.000 0.763 264 G HN 0.525 nan 8.290 nan 0.000 0.561 265 K N -0.109 120.585 120.400 0.490 0.000 2.116 265 K HA 0.183 4.503 4.320 -0.000 0.000 0.203 265 K C 2.429 179.288 176.600 0.432 0.000 1.052 265 K CA 0.404 56.981 56.287 0.483 0.000 0.952 265 K CB -0.198 32.528 32.500 0.378 0.000 0.729 265 K HN 0.339 nan 8.250 nan 0.000 0.446 266 I N 0.495 121.311 120.570 0.411 0.000 2.315 266 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 266 I C 1.713 177.982 176.117 0.252 0.000 1.117 266 I CA 1.105 62.589 61.300 0.306 0.000 1.404 266 I CB -0.154 38.023 38.000 0.294 0.000 1.071 266 I HN 0.125 nan 8.210 nan 0.000 0.419 267 F N -0.276 119.844 119.950 0.284 0.000 2.134 267 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 267 F C 2.475 178.501 175.800 0.375 0.000 1.097 267 F CA 1.768 59.953 58.000 0.308 0.000 1.264 267 F CB -0.591 38.545 39.000 0.226 0.000 1.001 267 F HN 0.044 nan 8.300 nan 0.000 0.479 268 Y N 0.665 121.242 120.300 0.463 0.000 2.293 268 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 268 Y C 2.596 178.529 175.900 0.054 0.000 1.137 268 Y CA 1.555 59.726 58.100 0.118 0.000 1.202 268 Y CB -0.259 38.058 38.460 -0.238 0.000 0.990 268 Y HN -0.073 nan 8.280 nan 0.000 0.537 269 R N -0.007 120.565 120.500 0.119 0.000 2.080 269 R HA -0.002 4.338 4.340 -0.000 0.000 0.222 269 R C 2.335 178.622 176.300 -0.023 0.000 1.107 269 R CA 1.075 57.179 56.100 0.005 0.000 0.980 269 R CB -0.450 29.922 30.300 0.121 0.000 0.879 269 R HN 0.346 nan 8.270 nan 0.000 0.439 270 A N 1.353 124.213 122.820 0.067 0.000 1.873 270 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 270 A C 2.054 179.652 177.584 0.025 0.000 1.186 270 A CA 1.325 53.424 52.037 0.104 0.000 0.616 270 A CB -0.660 18.304 19.000 -0.060 0.000 0.823 270 A HN 0.406 nan 8.150 nan 0.000 0.442 271 L N 0.342 121.561 121.223 -0.008 0.000 2.017 271 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 271 L C 2.590 179.344 176.870 -0.193 0.000 1.073 271 L CA 3.038 57.847 54.840 -0.051 0.000 0.745 271 L CB -0.750 41.303 42.059 -0.010 0.000 0.894 271 L HN 0.519 nan 8.230 nan 0.000 0.432 272 T N -4.836 109.496 114.554 -0.370 0.000 3.054 272 T HA 0.002 4.352 4.350 -0.000 0.000 0.259 272 T C 1.717 176.220 174.700 -0.328 0.000 1.092 272 T CA 0.523 62.383 62.100 -0.400 0.000 1.121 272 T CB -0.024 68.439 68.868 -0.674 0.000 0.912 272 T HN 0.319 nan 8.240 nan 0.000 0.489 273 Q N -0.248 119.314 119.800 -0.397 0.000 2.387 273 Q HA 0.301 4.641 4.340 -0.000 0.000 0.212 273 Q C 1.080 176.683 176.000 -0.661 0.000 0.925 273 Q CA 0.996 56.431 55.803 -0.613 0.000 0.901 273 Q CB -0.068 28.053 28.738 -1.028 0.000 1.020 273 Q HN 0.696 nan 8.270 nan 0.000 0.545 274 Y N -0.436 119.817 120.300 -0.079 0.000 2.444 274 Y HA 0.311 4.861 4.550 -0.000 0.000 0.252 274 Y C 0.709 176.576 175.900 -0.056 0.000 1.091 274 Y CA -0.430 57.630 58.100 -0.065 0.000 1.276 274 Y CB 0.655 39.071 38.460 -0.074 0.000 1.170 274 Y HN -0.105 nan 8.280 nan 0.000 0.517 275 L N 1.341 122.615 121.223 0.084 0.000 2.439 275 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 275 L C 0.736 177.622 176.870 0.027 0.000 1.179 275 L CA -0.037 54.834 54.840 0.051 0.000 0.828 275 L CB 0.852 42.939 42.059 0.046 0.000 1.106 275 L HN 0.167 nan 8.230 nan 0.000 0.467 276 T N -1.482 113.091 114.554 0.033 0.000 2.888 276 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 276 T C -2.320 172.400 174.700 0.033 0.000 1.063 276 T CA -1.808 60.306 62.100 0.023 0.000 1.010 276 T CB 1.934 70.815 68.868 0.022 0.000 1.214 276 T HN 0.241 nan 8.240 nan 0.000 0.533 277 P HA 0.137 nan 4.420 nan 0.000 0.226 277 P C 0.809 178.138 177.300 0.047 0.000 1.153 277 P CA 0.685 63.807 63.100 0.038 0.000 0.777 277 P CB 0.077 31.792 31.700 0.025 0.000 0.794 278 T N -1.875 112.704 114.554 0.041 0.000 3.132 278 T HA 0.170 4.520 4.350 -0.000 0.000 0.274 278 T C 0.521 175.251 174.700 0.050 0.000 1.011 278 T CA -0.086 62.040 62.100 0.043 0.000 0.899 278 T CB -0.213 68.672 68.868 0.028 0.000 1.089 278 T HN -0.048 nan 8.240 nan 0.000 0.543 279 S N 3.731 119.466 115.700 0.058 0.000 2.558 279 S HA 0.118 4.587 4.470 -0.000 0.000 0.288 279 S C 0.635 175.297 174.600 0.104 0.000 1.318 279 S CA -0.249 57.991 58.200 0.067 0.000 1.056 279 S CB 0.215 63.458 63.200 0.071 0.000 0.853 279 S HN 0.721 nan 8.310 nan 0.000 0.505 280 N N 0.629 119.394 118.700 0.109 0.000 2.741 280 N HA 0.341 5.081 4.740 -0.000 0.000 0.310 280 N C -0.091 175.592 175.510 0.288 0.000 1.295 280 N CA -0.830 52.325 53.050 0.174 0.000 0.893 280 N CB 0.177 38.707 38.487 0.071 0.000 1.247 280 N HN 0.297 nan 8.380 nan 0.000 0.596 281 F N 0.317 120.282 119.950 0.025 0.000 2.216 281 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 281 F C 2.951 178.677 175.800 -0.123 0.000 1.085 281 F CA 0.675 58.676 58.000 0.001 0.000 1.326 281 F CB -0.998 38.002 39.000 -0.000 0.000 1.027 281 F HN 0.595 nan 8.300 nan 0.000 0.497 282 S N -0.547 115.185 115.700 0.054 0.000 2.387 282 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 282 S C 1.934 176.463 174.600 -0.118 0.000 1.026 282 S CA 1.057 59.201 58.200 -0.093 0.000 0.972 282 S CB -0.176 62.971 63.200 -0.089 0.000 0.814 282 S HN 0.459 nan 8.310 nan 0.000 0.477 283 Q N 0.051 119.818 119.800 -0.055 0.000 2.119 283 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 283 Q C 2.143 178.074 176.000 -0.116 0.000 0.972 283 Q CA 1.364 57.124 55.803 -0.071 0.000 0.847 283 Q CB -0.282 28.446 28.738 -0.015 0.000 0.903 283 Q HN 0.519 nan 8.270 nan 0.000 0.433 284 L N 0.823 121.988 121.223 -0.098 0.000 2.083 284 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 284 L C 2.265 178.908 176.870 -0.380 0.000 1.083 284 L CA 1.747 56.504 54.840 -0.138 0.000 0.752 284 L CB -0.327 41.725 42.059 -0.013 0.000 0.899 284 L HN 0.052 nan 8.230 nan 0.000 0.433 285 R N -0.542 119.587 120.500 -0.619 0.000 2.075 285 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 285 R C 2.155 178.116 176.300 -0.565 0.000 1.126 285 R CA 1.314 56.774 56.100 -1.067 0.000 0.963 285 R CB -0.381 29.333 30.300 -0.976 0.000 0.858 285 R HN 0.501 nan 8.270 nan 0.000 0.435 286 A N 0.770 123.372 122.820 -0.363 0.000 1.902 286 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 286 A C 2.332 179.734 177.584 -0.303 0.000 1.181 286 A CA 1.752 53.623 52.037 -0.276 0.000 0.623 286 A CB -0.696 18.176 19.000 -0.213 0.000 0.818 286 A HN 0.547 nan 8.150 nan 0.000 0.443 287 A N -0.214 122.431 122.820 -0.291 0.000 1.855 287 A HA 0.208 4.528 4.320 -0.000 0.000 0.215 287 A C 2.529 179.959 177.584 -0.258 0.000 1.191 287 A CA 2.063 53.931 52.037 -0.281 0.000 0.613 287 A CB -1.090 17.840 19.000 -0.117 0.000 0.829 287 A HN 1.062 nan 8.150 nan 0.000 0.442 288 A N -0.725 121.931 122.820 -0.274 0.000 1.930 288 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 288 A C 2.231 179.733 177.584 -0.138 0.000 1.175 288 A CA 1.673 53.569 52.037 -0.234 0.000 0.627 288 A CB -0.864 17.959 19.000 -0.295 0.000 0.815 288 A HN 0.351 nan 8.150 nan 0.000 0.443 289 V N -0.024 119.801 119.914 -0.149 0.000 2.295 289 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 289 V C 2.792 178.819 176.094 -0.112 0.000 1.049 289 V CA 2.473 64.715 62.300 -0.097 0.000 1.024 289 V CB -0.688 31.063 31.823 -0.121 0.000 0.648 289 V HN 0.781 nan 8.190 nan 0.000 0.447 290 Q N 0.430 120.097 119.800 -0.221 0.000 2.084 290 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 290 Q C 2.211 178.112 176.000 -0.166 0.000 0.978 290 Q CA 2.530 58.160 55.803 -0.288 0.000 0.844 290 Q CB -0.426 27.954 28.738 -0.597 0.000 0.898 290 Q HN 0.614 nan 8.270 nan 0.000 0.426 291 S N 0.243 115.900 115.700 -0.071 0.000 2.383 291 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 291 S C 1.971 176.617 174.600 0.077 0.000 1.026 291 S CA 0.815 59.081 58.200 0.110 0.000 0.981 291 S CB -0.565 62.718 63.200 0.139 0.000 0.818 291 S HN 0.598 nan 8.310 nan 0.000 0.472 292 A N 1.566 124.441 122.820 0.092 0.000 1.877 292 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 292 A C 2.333 180.006 177.584 0.147 0.000 1.186 292 A CA 2.015 54.174 52.037 0.203 0.000 0.620 292 A CB -1.361 17.749 19.000 0.184 0.000 0.822 292 A HN 0.449 nan 8.150 nan 0.000 0.443 293 T N 0.048 114.637 114.554 0.058 0.000 2.867 293 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 293 T C 1.465 176.168 174.700 0.004 0.000 1.057 293 T CA 1.492 63.611 62.100 0.032 0.000 1.136 293 T CB -0.382 68.480 68.868 -0.010 0.000 0.874 293 T HN 0.437 nan 8.240 nan 0.000 0.466 294 D N 0.946 121.343 120.400 -0.006 0.000 2.117 294 D HA 0.008 4.648 4.640 -0.000 0.000 0.197 294 D C 2.015 178.260 176.300 -0.092 0.000 0.987 294 D CA 0.900 54.892 54.000 -0.013 0.000 0.829 294 D CB -0.178 40.653 40.800 0.051 0.000 0.961 294 D HN 0.330 nan 8.370 nan 0.000 0.460 295 L N -1.412 119.681 121.223 -0.217 0.000 2.168 295 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 295 L C 1.646 178.110 176.870 -0.676 0.000 1.078 295 L CA 0.691 55.222 54.840 -0.515 0.000 0.780 295 L CB -0.106 41.398 42.059 -0.924 0.000 0.939 295 L HN 0.059 nan 8.230 nan 0.000 0.451 296 Y N -0.614 119.708 120.300 0.037 0.000 2.444 296 Y HA 0.488 5.038 4.550 -0.000 0.000 0.252 296 Y C 1.162 177.073 175.900 0.019 0.000 1.091 296 Y CA -0.005 58.112 58.100 0.028 0.000 1.276 296 Y CB 0.617 39.095 38.460 0.030 0.000 1.170 296 Y HN 0.082 nan 8.280 nan 0.000 0.517 297 G N 0.541 109.402 108.800 0.102 0.000 2.719 297 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.686 297 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.686 297 G C 0.615 175.556 174.900 0.068 0.000 1.201 297 G CA -0.088 45.050 45.100 0.063 0.000 0.768 297 G HN 0.227 nan 8.290 nan 0.000 0.629 298 S N -0.377 115.347 115.700 0.040 0.000 2.399 298 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 298 S C 2.315 176.930 174.600 0.025 0.000 1.063 298 S CA 3.266 61.479 58.200 0.022 0.000 1.070 298 S CB -0.374 62.833 63.200 0.011 0.000 0.904 298 S HN 2.411 nan 8.310 nan 0.000 0.456 299 T N -0.050 114.522 114.554 0.030 0.000 3.223 299 T HA 0.425 4.775 4.350 -0.000 0.000 0.259 299 T C 0.480 175.201 174.700 0.035 0.000 1.015 299 T CA 0.147 62.263 62.100 0.026 0.000 0.908 299 T CB -0.161 68.718 68.868 0.019 0.000 1.054 299 T HN 0.469 nan 8.240 nan 0.000 0.567 300 S N 0.553 116.286 115.700 0.054 0.000 2.634 300 S HA 0.286 4.756 4.470 -0.000 0.000 0.261 300 S C 1.262 175.879 174.600 0.028 0.000 1.271 300 S CA -0.576 57.657 58.200 0.056 0.000 0.985 300 S CB 1.423 64.691 63.200 0.113 0.000 0.968 300 S HN 0.253 nan 8.310 nan 0.000 0.568 301 Q N 0.615 120.417 119.800 0.003 0.000 2.049 301 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 301 Q C 1.690 177.670 176.000 -0.033 0.000 0.971 301 Q CA 1.967 57.758 55.803 -0.021 0.000 0.833 301 Q CB -0.711 28.003 28.738 -0.042 0.000 0.896 301 Q HN 0.837 nan 8.270 nan 0.000 0.434 302 E N -0.594 119.567 120.200 -0.064 0.000 2.085 302 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 302 E C 1.969 178.584 176.600 0.025 0.000 0.994 302 E CA 1.452 57.805 56.400 -0.078 0.000 0.801 302 E CB -0.243 29.318 29.700 -0.231 0.000 0.743 302 E HN 0.191 nan 8.360 nan 0.000 0.453 303 V N 0.712 120.661 119.914 0.058 0.000 2.307 303 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 303 V C 2.144 178.264 176.094 0.043 0.000 1.045 303 V CA 1.834 64.172 62.300 0.064 0.000 1.024 303 V CB -0.748 31.112 31.823 0.062 0.000 0.651 303 V HN 0.383 nan 8.190 nan 0.000 0.449 304 A N -0.663 122.174 122.820 0.029 0.000 1.845 304 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 304 A C 2.491 180.090 177.584 0.026 0.000 1.195 304 A CA 2.306 54.357 52.037 0.023 0.000 0.616 304 A CB -0.942 18.064 19.000 0.010 0.000 0.832 304 A HN 0.475 nan 8.150 nan 0.000 0.443 305 S N -0.569 115.138 115.700 0.011 0.000 2.400 305 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 305 S C 1.814 176.436 174.600 0.037 0.000 1.025 305 S CA 1.429 59.632 58.200 0.004 0.000 0.993 305 S CB -0.394 62.790 63.200 -0.027 0.000 0.808 305 S HN 0.335 nan 8.310 nan 0.000 0.478 306 V N 1.185 121.147 119.914 0.080 0.000 2.548 306 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 306 V C 2.181 178.414 176.094 0.231 0.000 1.055 306 V CA 1.458 63.858 62.300 0.165 0.000 1.065 306 V CB -0.439 31.491 31.823 0.179 0.000 0.681 306 V HN 0.377 nan 8.190 nan 0.000 0.462 307 K N -0.221 120.261 120.400 0.136 0.000 2.025 307 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 307 K C 2.330 179.009 176.600 0.131 0.000 1.049 307 K CA 1.529 57.893 56.287 0.129 0.000 0.933 307 K CB -0.223 32.315 32.500 0.063 0.000 0.714 307 K HN 0.435 nan 8.250 nan 0.000 0.438 308 Q N 0.081 119.931 119.800 0.084 0.000 2.045 308 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 308 Q C 2.130 178.170 176.000 0.067 0.000 0.991 308 Q CA 2.085 57.928 55.803 0.066 0.000 0.851 308 Q CB -0.252 28.507 28.738 0.036 0.000 0.911 308 Q HN 0.386 nan 8.270 nan 0.000 0.418 309 A N -0.038 122.801 122.820 0.032 0.000 1.877 309 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 309 A C 1.826 179.365 177.584 -0.075 0.000 1.186 309 A CA 1.360 53.366 52.037 -0.052 0.000 0.620 309 A CB -0.883 18.040 19.000 -0.129 0.000 0.822 309 A HN 0.371 nan 8.150 nan 0.000 0.443 310 F N 0.445 120.411 119.950 0.027 0.000 2.216 310 F HA -0.147 4.379 4.527 -0.000 0.000 0.300 310 F C 2.101 177.905 175.800 0.007 0.000 1.085 310 F CA 1.603 59.607 58.000 0.006 0.000 1.326 310 F CB -0.218 38.771 39.000 -0.018 0.000 1.027 310 F HN 0.207 nan 8.300 nan 0.000 0.497 311 D N -0.090 120.418 120.400 0.180 0.000 2.117 311 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 311 D C 2.376 178.755 176.300 0.132 0.000 0.982 311 D CA 1.347 55.423 54.000 0.125 0.000 0.828 311 D CB -0.528 40.333 40.800 0.103 0.000 0.967 311 D HN 0.200 nan 8.370 nan 0.000 0.464 312 A N 0.349 123.259 122.820 0.150 0.000 1.978 312 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 312 A C 2.320 180.101 177.584 0.328 0.000 1.170 312 A CA 0.988 53.171 52.037 0.242 0.000 0.636 312 A CB -0.485 18.660 19.000 0.241 0.000 0.810 312 A HN 0.182 nan 8.150 nan 0.000 0.448 313 V N -1.016 118.998 119.914 0.167 0.000 3.541 313 V HA 0.252 4.372 4.120 -0.000 0.000 0.267 313 V C 1.711 177.558 176.094 -0.411 0.000 1.213 313 V CA 1.141 63.441 62.300 -0.001 0.000 1.149 313 V CB -0.505 31.331 31.823 0.021 0.000 0.822 313 V HN 1.100 nan 8.190 nan 0.000 0.462 314 G N 0.255 108.883 108.800 -0.286 0.000 2.143 314 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 314 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 314 G C 0.238 175.089 174.900 -0.081 0.000 0.991 314 G CA 0.252 45.227 45.100 -0.209 0.000 0.689 314 G HN 0.441 nan 8.290 nan 0.000 0.522 315 V N 1.009 120.902 119.914 -0.036 0.000 2.338 315 V HA 0.534 4.654 4.120 -0.000 0.000 0.255 315 V C 0.890 176.954 176.094 -0.050 0.000 1.082 315 V CA 0.873 63.130 62.300 -0.072 0.000 0.951 315 V CB 0.368 32.301 31.823 0.184 0.000 1.102 315 V HN 0.749 nan 8.190 nan 0.000 0.489 316 K N 0.000 120.306 120.400 -0.157 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 316 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543