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 3kdm_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGL VQPGGSLRLS cAASGFTFSS YAMSWVRQAP GKGLEWVSAI DATA SEQUENCE SGSGGSTYYA DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYcARDPG DATA SEQUENCE LWDYYYGMDV WGQGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSS VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKAE PK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.164 176.094 0.117 0.000 1.182 2 V CA 0.000 62.389 62.300 0.149 0.000 1.235 2 V CB 0.000 31.893 31.823 0.116 0.000 1.184 3 Q N 4.755 124.648 119.800 0.154 0.000 2.511 3 Q HA 0.921 5.263 4.340 0.004 0.000 0.289 3 Q C -1.790 174.286 176.000 0.127 0.000 1.021 3 Q CA -1.047 54.818 55.803 0.104 0.000 0.785 3 Q CB 3.234 32.002 28.738 0.050 0.000 1.472 3 Q HN 0.547 nan 8.270 nan 0.000 0.411 4 L N 1.217 122.488 121.223 0.079 0.000 2.381 4 L HA 0.708 5.051 4.340 0.004 0.000 0.274 4 L C -1.295 175.583 176.870 0.014 0.000 0.988 4 L CA -1.155 53.710 54.840 0.042 0.000 0.824 4 L CB 2.330 44.407 42.059 0.030 0.000 1.263 4 L HN 0.504 nan 8.230 nan 0.000 0.410 5 V N 2.906 122.808 119.914 -0.020 0.000 2.407 5 V HA 0.351 4.474 4.120 0.004 0.000 0.291 5 V C -0.141 175.944 176.094 -0.015 0.000 1.018 5 V CA -0.665 61.627 62.300 -0.012 0.000 0.842 5 V CB 1.815 33.623 31.823 -0.025 0.000 0.996 5 V HN 0.701 nan 8.190 nan 0.000 0.426 6 E N 2.568 122.780 120.200 0.020 0.000 2.250 6 E HA 0.800 5.152 4.350 0.004 0.000 0.269 6 E C -0.491 176.127 176.600 0.030 0.000 1.018 6 E CA -0.379 56.051 56.400 0.049 0.000 0.873 6 E CB 1.938 31.704 29.700 0.110 0.000 1.134 6 E HN 0.826 nan 8.360 nan 0.000 0.403 7 S N -0.921 114.799 115.700 0.032 0.000 2.611 7 S HA 0.666 5.138 4.470 0.004 0.000 0.268 7 S C 0.327 174.916 174.600 -0.020 0.000 1.156 7 S CA -0.458 57.739 58.200 -0.005 0.000 0.817 7 S CB 1.590 64.772 63.200 -0.030 0.000 1.122 7 S HN 0.833 nan 8.310 nan 0.000 0.466 8 G N -0.583 108.190 108.800 -0.045 0.000 2.184 8 G HA2 0.106 4.068 3.960 0.004 0.000 0.206 8 G HA3 0.106 4.068 3.960 0.004 0.000 0.206 8 G C 0.485 175.327 174.900 -0.098 0.000 0.995 8 G CA 0.000 45.056 45.100 -0.074 0.000 0.651 8 G HN 1.444 nan 8.290 nan 0.000 0.511 9 G N -0.530 108.223 108.800 -0.079 0.000 2.537 9 G HA2 0.828 4.790 3.960 0.004 0.000 0.273 9 G HA3 0.828 4.790 3.960 0.004 0.000 0.273 9 G C 0.524 175.374 174.900 -0.084 0.000 1.189 9 G CA 0.619 45.664 45.100 -0.092 0.000 0.881 9 G HN 1.600 nan 8.290 nan 0.000 0.535 10 G N -1.166 107.584 108.800 -0.084 0.000 2.335 10 G HA2 0.469 4.431 3.960 0.004 0.000 0.291 10 G HA3 0.469 4.431 3.960 0.004 0.000 0.291 10 G C -1.818 173.047 174.900 -0.059 0.000 1.261 10 G CA -0.636 44.419 45.100 -0.075 0.000 0.871 10 G HN 1.039 nan 8.290 nan 0.000 0.491 11 L N 0.589 121.786 121.223 -0.043 0.000 2.312 11 L HA 0.857 5.200 4.340 0.004 0.000 0.281 11 L C -0.088 176.790 176.870 0.013 0.000 1.070 11 L CA -0.790 54.049 54.840 -0.002 0.000 0.805 11 L CB 1.462 43.536 42.059 0.025 0.000 1.174 11 L HN 1.223 nan 8.230 nan 0.000 0.434 12 V N 4.901 124.837 119.914 0.037 0.000 2.851 12 V HA 0.408 4.531 4.120 0.004 0.000 0.307 12 V C -0.752 175.376 176.094 0.057 0.000 1.129 12 V CA -0.653 61.664 62.300 0.028 0.000 0.932 12 V CB 2.048 33.865 31.823 -0.009 0.000 1.024 12 V HN 0.872 nan 8.190 nan 0.000 0.426 13 Q N 4.715 124.544 119.800 0.049 0.000 2.392 13 Q HA 0.322 4.665 4.340 0.004 0.000 0.262 13 Q C -2.391 173.635 176.000 0.044 0.000 1.003 13 Q CA -1.426 54.408 55.803 0.051 0.000 0.888 13 Q CB 1.268 30.028 28.738 0.037 0.000 1.260 13 Q HN 0.595 nan 8.270 nan 0.000 0.435 14 P HA -0.021 nan 4.420 nan 0.000 0.260 14 P C 0.170 177.489 177.300 0.032 0.000 1.207 14 P CA 0.957 64.084 63.100 0.044 0.000 0.780 14 P CB 0.143 31.867 31.700 0.041 0.000 0.789 15 G N 2.281 111.100 108.800 0.030 0.000 2.336 15 G HA2 -0.098 3.864 3.960 0.004 0.000 0.194 15 G HA3 -0.098 3.864 3.960 0.004 0.000 0.194 15 G C 0.592 175.500 174.900 0.012 0.000 0.999 15 G CA -0.185 44.928 45.100 0.021 0.000 0.669 15 G HN 0.793 nan 8.290 nan 0.000 0.482 16 G N -0.056 108.749 108.800 0.008 0.000 2.508 16 G HA2 0.598 4.561 3.960 0.004 0.000 0.278 16 G HA3 0.598 4.561 3.960 0.004 0.000 0.278 16 G C -0.062 174.821 174.900 -0.028 0.000 1.389 16 G CA 0.711 45.805 45.100 -0.009 0.000 1.050 16 G HN 1.095 nan 8.290 nan 0.000 0.522 17 S N -1.363 114.305 115.700 -0.053 0.000 2.546 17 S HA 0.674 5.147 4.470 0.004 0.000 0.274 17 S C -1.490 173.037 174.600 -0.122 0.000 1.121 17 S CA -0.469 57.676 58.200 -0.091 0.000 0.887 17 S CB 1.972 65.128 63.200 -0.073 0.000 1.094 17 S HN 0.415 nan 8.310 nan 0.000 0.474 18 L N 1.536 122.644 121.223 -0.192 0.000 2.415 18 L HA 0.625 4.967 4.340 0.004 0.000 0.256 18 L C -0.855 175.861 176.870 -0.257 0.000 1.010 18 L CA -0.469 54.243 54.840 -0.214 0.000 0.826 18 L CB 2.069 43.969 42.059 -0.265 0.000 1.405 18 L HN 0.708 nan 8.230 nan 0.000 0.410 19 R N 2.319 122.694 120.500 -0.208 0.000 2.476 19 R HA 0.695 5.038 4.340 0.004 0.000 0.305 19 R C -1.323 174.853 176.300 -0.207 0.000 0.965 19 R CA -0.683 55.296 56.100 -0.203 0.000 0.867 19 R CB 1.629 31.883 30.300 -0.077 0.000 1.176 19 R HN 0.518 nan 8.270 nan 0.000 0.447 20 L N 1.414 122.448 121.223 -0.315 0.000 2.379 20 L HA 0.504 4.846 4.340 0.004 0.000 0.269 20 L C 0.138 176.969 176.870 -0.066 0.000 1.084 20 L CA -0.524 54.175 54.840 -0.234 0.000 0.802 20 L CB 1.781 43.566 42.059 -0.456 0.000 1.175 20 L HN 0.497 nan 8.230 nan 0.000 0.448 21 S N 0.369 116.089 115.700 0.034 0.000 2.526 21 S HA 0.445 4.917 4.470 0.004 0.000 0.293 21 S C -1.207 173.432 174.600 0.066 0.000 1.092 21 S CA -0.514 57.650 58.200 -0.059 0.000 0.980 21 S CB 1.914 64.992 63.200 -0.202 0.000 1.048 21 S HN 0.682 nan 8.310 nan 0.000 0.483 22 c N 3.780 122.368 118.600 -0.020 0.000 2.407 22 c HA 0.789 5.361 4.570 0.004 0.000 0.328 22 c C 0.036 174.028 174.090 -0.164 0.000 1.137 22 c CA -0.450 55.840 56.329 -0.065 0.000 1.390 22 c CB -1.140 41.287 42.510 -0.138 0.000 1.989 22 c HN 0.938 nan 8.230 nan 0.000 0.432 23 A N 4.836 127.558 122.820 -0.164 0.000 2.252 23 A HA 0.762 5.085 4.320 0.004 0.000 0.309 23 A C 0.331 177.781 177.584 -0.223 0.000 1.285 23 A CA 0.052 51.953 52.037 -0.227 0.000 0.900 23 A CB 0.456 19.354 19.000 -0.170 0.000 1.157 23 A HN 1.567 nan 8.150 nan 0.000 0.536 24 A N 2.717 125.305 122.820 -0.387 0.000 2.310 24 A HA 0.799 5.121 4.320 0.004 0.000 0.299 24 A C 0.464 177.825 177.584 -0.372 0.000 1.147 24 A CA 0.246 52.081 52.037 -0.337 0.000 0.818 24 A CB 0.405 19.086 19.000 -0.532 0.000 1.096 24 A HN 2.066 nan 8.150 nan 0.000 0.495 25 S N 0.029 115.577 115.700 -0.254 0.000 2.596 25 S HA 0.703 5.175 4.470 0.004 0.000 0.270 25 S C 0.397 174.933 174.600 -0.105 0.000 1.155 25 S CA 0.241 58.298 58.200 -0.237 0.000 0.827 25 S CB 1.053 64.176 63.200 -0.129 0.000 1.130 25 S HN 2.620 nan 8.310 nan 0.000 0.467 26 G N 0.171 108.923 108.800 -0.081 0.000 2.176 26 G HA2 -0.095 3.868 3.960 0.004 0.000 0.253 26 G HA3 -0.095 3.868 3.960 0.004 0.000 0.253 26 G C -0.163 174.833 174.900 0.161 0.000 0.979 26 G CA 0.761 45.892 45.100 0.051 0.000 0.641 26 G HN 2.012 nan 8.290 nan 0.000 0.530 27 F N -2.497 117.464 119.950 0.019 0.000 2.789 27 F HA 0.740 5.269 4.527 0.004 0.000 0.319 27 F C -0.133 175.738 175.800 0.118 0.000 1.168 27 F CA -0.793 57.234 58.000 0.045 0.000 0.934 27 F CB 0.594 39.582 39.000 -0.019 0.000 1.375 27 F HN -0.038 nan 8.300 nan 0.000 0.480 28 T N 2.901 117.689 114.554 0.389 0.000 3.364 28 T HA 0.117 4.470 4.350 0.004 0.000 0.323 28 T C 0.655 175.586 174.700 0.385 0.000 1.323 28 T CA -0.086 62.168 62.100 0.256 0.000 1.073 28 T CB -0.633 68.357 68.868 0.204 0.000 1.150 28 T HN 0.566 nan 8.240 nan 0.000 0.727 29 F N 3.233 123.156 119.950 -0.044 0.000 2.141 29 F HA -0.262 4.268 4.527 0.004 0.000 0.300 29 F C 2.429 178.339 175.800 0.184 0.000 1.079 29 F CA 2.118 60.166 58.000 0.080 0.000 1.264 29 F CB -0.389 38.516 39.000 -0.158 0.000 1.011 29 F HN 0.535 nan 8.300 nan 0.000 0.487 30 S N -1.743 113.970 115.700 0.022 0.000 2.447 30 S HA -0.121 4.351 4.470 0.004 0.000 0.233 30 S C 2.020 176.482 174.600 -0.230 0.000 1.006 30 S CA 1.034 59.159 58.200 -0.125 0.000 0.957 30 S CB -0.685 62.495 63.200 -0.032 0.000 0.773 30 S HN 0.332 nan 8.310 nan 0.000 0.507 31 S N 0.398 115.914 115.700 -0.306 0.000 2.481 31 S HA 0.177 4.649 4.470 0.004 0.000 0.231 31 S C -0.270 173.783 174.600 -0.911 0.000 0.996 31 S CA 0.423 58.190 58.200 -0.722 0.000 0.942 31 S CB -0.220 62.363 63.200 -1.029 0.000 0.768 31 S HN 0.672 nan 8.310 nan 0.000 0.520 32 Y N 0.286 120.461 120.300 -0.209 0.000 2.485 32 Y HA 0.662 5.215 4.550 0.004 0.000 0.345 32 Y C 0.253 176.049 175.900 -0.173 0.000 0.998 32 Y CA -1.454 56.526 58.100 -0.200 0.000 1.059 32 Y CB 0.896 39.236 38.460 -0.199 0.000 1.234 32 Y HN -0.026 nan 8.280 nan 0.000 0.461 33 A N 3.854 126.728 122.820 0.091 0.000 2.386 33 A HA 0.619 4.941 4.320 0.004 0.000 0.248 33 A C -0.363 177.205 177.584 -0.025 0.000 1.082 33 A CA -0.270 51.805 52.037 0.064 0.000 0.789 33 A CB 0.211 19.304 19.000 0.155 0.000 1.025 33 A HN 0.658 nan 8.150 nan 0.000 0.490 34 M N 1.039 120.621 119.600 -0.029 0.000 2.535 34 M HA 0.524 5.006 4.480 0.004 0.000 0.314 34 M C -0.165 176.118 176.300 -0.028 0.000 1.153 34 M CA -0.255 55.007 55.300 -0.062 0.000 0.924 34 M CB 1.647 34.231 32.600 -0.028 0.000 1.710 34 M HN 0.736 nan 8.290 nan 0.000 0.451 35 S N 0.808 116.426 115.700 -0.136 0.000 2.570 35 S HA 0.803 5.275 4.470 0.004 0.000 0.286 35 S C -2.171 172.285 174.600 -0.239 0.000 1.099 35 S CA -0.470 57.713 58.200 -0.029 0.000 0.913 35 S CB 1.206 64.430 63.200 0.040 0.000 1.085 35 S HN 0.569 nan 8.310 nan 0.000 0.480 36 W N 1.814 123.107 121.300 -0.011 0.000 2.666 36 W HA 0.750 5.412 4.660 0.004 0.000 0.334 36 W C -0.896 175.610 176.519 -0.021 0.000 1.051 36 W CA -0.488 56.865 57.345 0.014 0.000 1.224 36 W CB 1.785 31.287 29.460 0.070 0.000 1.405 36 W HN 0.431 nan 8.180 nan 0.000 0.513 37 V N 3.164 123.272 119.914 0.322 0.000 2.888 37 V HA 0.602 4.725 4.120 0.004 0.000 0.309 37 V C -0.425 175.835 176.094 0.277 0.000 1.114 37 V CA -1.316 61.156 62.300 0.287 0.000 0.940 37 V CB 2.155 34.205 31.823 0.378 0.000 1.021 37 V HN 0.614 nan 8.190 nan 0.000 0.426 38 R N 2.908 123.469 120.500 0.101 0.000 2.888 38 R HA 0.847 5.189 4.340 0.004 0.000 0.266 38 R C -1.179 175.122 176.300 0.001 0.000 1.020 38 R CA -0.979 55.033 56.100 -0.146 0.000 0.963 38 R CB 2.429 32.309 30.300 -0.700 0.000 1.197 38 R HN 0.615 nan 8.270 nan 0.000 0.481 39 Q N 1.397 121.166 119.800 -0.051 0.000 2.350 39 Q HA 0.431 4.773 4.340 0.004 0.000 0.255 39 Q C -1.365 174.637 176.000 0.003 0.000 0.951 39 Q CA -0.471 55.360 55.803 0.047 0.000 0.751 39 Q CB 2.085 30.924 28.738 0.169 0.000 1.296 39 Q HN 0.842 nan 8.270 nan 0.000 0.453 40 A N 4.657 127.487 122.820 0.017 0.000 2.483 40 A HA 0.405 4.727 4.320 0.004 0.000 0.238 40 A C -2.247 175.368 177.584 0.051 0.000 1.070 40 A CA -0.936 51.123 52.037 0.036 0.000 0.770 40 A CB -0.224 18.807 19.000 0.050 0.000 1.008 40 A HN 0.578 nan 8.150 nan 0.000 0.497 41 P HA 0.179 nan 4.420 nan 0.000 0.258 41 P C 0.926 178.267 177.300 0.069 0.000 1.187 41 P CA 2.036 65.175 63.100 0.065 0.000 0.767 41 P CB 0.227 31.976 31.700 0.081 0.000 0.770 42 G N 1.741 110.579 108.800 0.064 0.000 2.153 42 G HA2 -0.228 3.734 3.960 0.004 0.000 0.252 42 G HA3 -0.228 3.734 3.960 0.004 0.000 0.252 42 G C 0.299 175.232 174.900 0.055 0.000 0.994 42 G CA 0.046 45.182 45.100 0.060 0.000 0.698 42 G HN 0.462 nan 8.290 nan 0.000 0.521 43 K N -0.287 120.147 120.400 0.056 0.000 2.307 43 K HA 0.748 5.071 4.320 0.004 0.000 0.239 43 K C 1.066 177.700 176.600 0.056 0.000 1.083 43 K CA -0.072 56.247 56.287 0.054 0.000 0.913 43 K CB 0.279 32.812 32.500 0.055 0.000 1.322 43 K HN 0.333 nan 8.250 nan 0.000 0.514 44 G N 0.112 108.946 108.800 0.058 0.000 2.543 44 G HA2 0.440 4.403 3.960 0.004 0.000 0.290 44 G HA3 0.440 4.403 3.960 0.004 0.000 0.290 44 G C -0.368 174.584 174.900 0.086 0.000 1.310 44 G CA -0.723 44.414 45.100 0.063 0.000 1.025 44 G HN 0.268 nan 8.290 nan 0.000 0.502 45 L N 0.110 121.393 121.223 0.099 0.000 2.380 45 L HA 0.344 4.687 4.340 0.004 0.000 0.273 45 L C 0.410 177.378 176.870 0.163 0.000 1.138 45 L CA -0.062 54.868 54.840 0.151 0.000 0.832 45 L CB 1.109 43.267 42.059 0.165 0.000 1.124 45 L HN 0.597 nan 8.230 nan 0.000 0.454 46 E N 3.063 123.369 120.200 0.177 0.000 2.224 46 E HA 0.138 4.491 4.350 0.004 0.000 0.265 46 E C -1.402 175.344 176.600 0.243 0.000 0.878 46 E CA -0.850 55.660 56.400 0.183 0.000 0.759 46 E CB 1.274 31.042 29.700 0.113 0.000 1.164 46 E HN 0.477 nan 8.360 nan 0.000 0.414 47 W N 5.474 126.843 121.300 0.114 0.000 2.190 47 W HA 0.223 4.886 4.660 0.004 0.000 0.330 47 W C -0.450 176.150 176.519 0.134 0.000 1.299 47 W CA -0.031 57.386 57.345 0.119 0.000 1.215 47 W CB 1.075 30.585 29.460 0.083 0.000 1.147 47 W HN 0.408 nan 8.180 nan 0.000 0.563 48 V N 3.435 122.815 119.914 -0.890 0.000 2.948 48 V HA 0.225 4.348 4.120 0.004 0.000 0.234 48 V C 0.217 175.638 176.094 -1.121 0.000 1.205 48 V CA 0.813 62.715 62.300 -0.662 0.000 1.234 48 V CB 0.310 32.104 31.823 -0.049 0.000 1.020 48 V HN 0.573 nan 8.190 nan 0.000 0.491 49 S N -1.763 113.233 115.700 -1.172 0.000 2.578 49 S HA 0.780 5.253 4.470 0.004 0.000 0.272 49 S C -1.612 172.995 174.600 0.012 0.000 1.145 49 S CA 0.210 58.014 58.200 -0.659 0.000 0.835 49 S CB 1.747 64.743 63.200 -0.340 0.000 1.104 49 S HN 0.730 nan 8.310 nan 0.000 0.458 50 A N 1.963 124.938 122.820 0.259 0.000 2.587 50 A HA 0.907 5.229 4.320 0.004 0.000 0.293 50 A C -1.568 176.158 177.584 0.236 0.000 1.087 50 A CA -0.605 51.620 52.037 0.313 0.000 0.692 50 A CB 1.342 20.560 19.000 0.363 0.000 1.291 50 A HN 1.053 nan 8.150 nan 0.000 0.407 51 I N 0.928 121.596 120.570 0.165 0.000 2.656 51 I HA 0.503 4.676 4.170 0.004 0.000 0.292 51 I C 0.364 176.541 176.117 0.101 0.000 1.144 51 I CA -0.374 61.009 61.300 0.138 0.000 1.038 51 I CB 2.230 40.306 38.000 0.126 0.000 1.244 51 I HN 0.967 nan 8.210 nan 0.000 0.420 52 S N 4.664 120.436 115.700 0.120 0.000 2.580 52 S HA 0.220 4.692 4.470 0.004 0.000 0.266 52 S C 1.192 175.801 174.600 0.016 0.000 1.354 52 S CA 0.301 58.568 58.200 0.111 0.000 1.008 52 S CB 1.343 64.621 63.200 0.130 0.000 0.898 52 S HN 0.915 nan 8.310 nan 0.000 0.555 53 G N 1.398 110.179 108.800 -0.031 0.000 2.511 53 G HA2 -0.240 3.722 3.960 0.004 0.000 0.216 53 G HA3 -0.240 3.722 3.960 0.004 0.000 0.216 53 G C 1.794 176.619 174.900 -0.125 0.000 1.218 53 G CA 1.194 46.211 45.100 -0.139 0.000 0.788 53 G HN 1.290 nan 8.290 nan 0.000 0.560 54 S N -0.129 115.526 115.700 -0.075 0.000 2.420 54 S HA 0.208 4.681 4.470 0.004 0.000 0.237 54 S C 1.952 176.548 174.600 -0.007 0.000 1.023 54 S CA 1.628 59.807 58.200 -0.036 0.000 0.991 54 S CB -0.306 62.886 63.200 -0.012 0.000 0.792 54 S HN 1.774 nan 8.310 nan 0.000 0.488 55 G N -0.474 108.328 108.800 0.003 0.000 2.296 55 G HA2 -0.058 3.904 3.960 0.004 0.000 0.188 55 G HA3 -0.058 3.904 3.960 0.004 0.000 0.188 55 G C 0.676 175.600 174.900 0.040 0.000 1.000 55 G CA -0.060 45.056 45.100 0.028 0.000 0.672 55 G HN 1.122 nan 8.290 nan 0.000 0.483 56 G N 0.265 109.089 108.800 0.041 0.000 3.383 56 G HA2 0.527 4.489 3.960 0.004 0.000 0.251 56 G HA3 0.527 4.489 3.960 0.004 0.000 0.251 56 G C 0.249 175.174 174.900 0.042 0.000 1.203 56 G CA 1.190 46.314 45.100 0.040 0.000 0.852 56 G HN 1.174 nan 8.290 nan 0.000 0.531 57 S N -1.087 114.642 115.700 0.048 0.000 2.565 57 S HA 0.731 5.203 4.470 0.004 0.000 0.269 57 S C -0.728 173.839 174.600 -0.055 0.000 1.153 57 S CA -0.595 57.607 58.200 0.003 0.000 0.835 57 S CB 2.034 65.277 63.200 0.073 0.000 1.122 57 S HN 0.595 nan 8.310 nan 0.000 0.462 58 T N -0.569 113.791 114.554 -0.323 0.000 2.894 58 T HA 0.808 5.160 4.350 0.004 0.000 0.309 58 T C -1.925 172.344 174.700 -0.718 0.000 1.208 58 T CA -0.595 61.313 62.100 -0.321 0.000 1.016 58 T CB 1.037 69.857 68.868 -0.080 0.000 1.192 58 T HN 0.589 nan 8.240 nan 0.000 0.491 59 Y N -0.374 119.869 120.300 -0.095 0.000 2.597 59 Y HA 0.722 5.274 4.550 0.004 0.000 0.340 59 Y C -1.266 174.456 175.900 -0.298 0.000 1.097 59 Y CA -1.248 56.894 58.100 0.070 0.000 1.037 59 Y CB 2.100 40.759 38.460 0.332 0.000 1.305 59 Y HN 0.801 nan 8.280 nan 0.000 0.463 60 Y N -0.117 120.369 120.300 0.311 0.000 2.513 60 Y HA 0.655 5.207 4.550 0.004 0.000 0.340 60 Y C -0.132 175.823 175.900 0.091 0.000 1.055 60 Y CA -1.601 56.497 58.100 -0.003 0.000 1.020 60 Y CB 1.832 40.273 38.460 -0.033 0.000 1.301 60 Y HN 0.761 nan 8.280 nan 0.000 0.453 61 A N 1.206 124.050 122.820 0.041 0.000 2.540 61 A HA 0.084 4.406 4.320 0.004 0.000 0.239 61 A C 0.223 177.879 177.584 0.120 0.000 1.061 61 A CA -0.158 51.975 52.037 0.160 0.000 0.758 61 A CB -0.003 19.035 19.000 0.062 0.000 0.991 61 A HN 0.766 nan 8.150 nan 0.000 0.502 62 D N 2.021 122.494 120.400 0.122 0.000 2.396 62 D HA -0.010 4.633 4.640 0.004 0.000 0.255 62 D C 1.527 177.830 176.300 0.005 0.000 1.224 62 D CA 1.193 55.228 54.000 0.059 0.000 0.894 62 D CB -0.161 40.677 40.800 0.064 0.000 0.939 62 D HN 0.612 nan 8.370 nan 0.000 0.506 63 S N -1.238 114.452 115.700 -0.015 0.000 2.475 63 S HA -0.035 4.437 4.470 0.004 0.000 0.224 63 S C 1.689 176.168 174.600 -0.201 0.000 1.042 63 S CA 0.179 58.335 58.200 -0.073 0.000 0.935 63 S CB 0.053 63.228 63.200 -0.041 0.000 0.801 63 S HN 0.201 nan 8.310 nan 0.000 0.509 64 V N -0.565 119.195 119.914 -0.256 0.000 3.477 64 V HA 0.372 4.494 4.120 0.004 0.000 0.297 64 V C 0.306 176.157 176.094 -0.405 0.000 1.433 64 V CA -0.593 61.380 62.300 -0.546 0.000 1.052 64 V CB -0.858 30.480 31.823 -0.809 0.000 0.895 64 V HN 0.481 nan 8.190 nan 0.000 0.438 65 K N 1.647 121.878 120.400 -0.282 0.000 2.472 65 K HA 0.465 4.788 4.320 0.004 0.000 0.280 65 K C 1.156 177.487 176.600 -0.449 0.000 1.028 65 K CA 0.754 56.732 56.287 -0.514 0.000 1.045 65 K CB 0.354 32.712 32.500 -0.237 0.000 0.902 65 K HN 0.793 nan 8.250 nan 0.000 0.478 66 G N 3.190 111.641 108.800 -0.581 0.000 2.284 66 G HA2 -0.352 3.611 3.960 0.004 0.000 0.247 66 G HA3 -0.352 3.611 3.960 0.004 0.000 0.247 66 G C 1.115 175.907 174.900 -0.180 0.000 1.012 66 G CA 0.461 45.376 45.100 -0.308 0.000 0.618 66 G HN 0.680 nan 8.290 nan 0.000 0.521 67 R N -0.950 119.453 120.500 -0.161 0.000 2.128 67 R HA 0.400 4.742 4.340 0.004 0.000 0.211 67 R C 0.564 177.050 176.300 0.310 0.000 1.067 67 R CA 0.570 56.689 56.100 0.032 0.000 1.010 67 R CB 0.068 30.369 30.300 0.002 0.000 0.922 67 R HN 0.282 nan 8.270 nan 0.000 0.457 68 F N 0.093 119.999 119.950 -0.073 0.000 2.432 68 F HA 0.437 4.967 4.527 0.004 0.000 0.329 68 F C 0.119 175.989 175.800 0.116 0.000 1.076 68 F CA -1.378 56.630 58.000 0.012 0.000 1.018 68 F CB 1.779 40.817 39.000 0.064 0.000 1.201 68 F HN -0.292 nan 8.300 nan 0.000 0.489 69 T N 3.395 118.095 114.554 0.243 0.000 2.965 69 T HA 0.393 4.746 4.350 0.004 0.000 0.306 69 T C -0.467 174.299 174.700 0.111 0.000 0.991 69 T CA -0.339 61.881 62.100 0.199 0.000 1.001 69 T CB 1.178 70.102 68.868 0.094 0.000 0.984 69 T HN 0.481 nan 8.240 nan 0.000 0.446 70 I N 3.969 124.626 120.570 0.144 0.000 2.428 70 I HA 0.583 4.755 4.170 0.004 0.000 0.289 70 I C 0.090 176.298 176.117 0.153 0.000 1.019 70 I CA 0.267 61.654 61.300 0.145 0.000 1.351 70 I CB 0.520 38.623 38.000 0.172 0.000 1.412 70 I HN 0.774 nan 8.210 nan 0.000 0.513 71 S N 6.619 122.441 115.700 0.204 0.000 2.607 71 S HA 0.686 5.158 4.470 0.004 0.000 0.273 71 S C -1.011 173.757 174.600 0.281 0.000 1.148 71 S CA -1.115 57.172 58.200 0.145 0.000 0.833 71 S CB 1.911 65.106 63.200 -0.008 0.000 1.130 71 S HN 0.762 nan 8.310 nan 0.000 0.470 72 R N 0.347 120.986 120.500 0.232 0.000 2.472 72 R HA 0.435 4.777 4.340 0.004 0.000 0.294 72 R C -1.504 174.939 176.300 0.238 0.000 1.243 72 R CA -0.586 55.747 56.100 0.388 0.000 1.023 72 R CB 0.635 31.158 30.300 0.371 0.000 1.157 72 R HN 0.531 nan 8.270 nan 0.000 0.530 73 D N 2.742 123.222 120.400 0.134 0.000 2.419 73 D HA -0.045 4.597 4.640 0.004 0.000 0.281 73 D C 0.100 176.549 176.300 0.248 0.000 1.398 73 D CA 0.426 54.465 54.000 0.065 0.000 1.047 73 D CB 0.534 41.291 40.800 -0.071 0.000 1.115 73 D HN 0.472 nan 8.370 nan 0.000 0.540 74 N N 1.255 120.076 118.700 0.201 0.000 2.166 74 N HA -0.176 4.567 4.740 0.004 0.000 0.186 74 N C 1.836 177.453 175.510 0.179 0.000 1.019 74 N CA 1.137 54.334 53.050 0.246 0.000 0.856 74 N CB -0.205 38.373 38.487 0.151 0.000 0.993 74 N HN 0.480 nan 8.380 nan 0.000 0.426 75 S N 0.435 116.202 115.700 0.112 0.000 2.442 75 S HA -0.036 4.436 4.470 0.004 0.000 0.236 75 S C 1.534 176.178 174.600 0.072 0.000 1.007 75 S CA 0.777 59.021 58.200 0.073 0.000 0.965 75 S CB -0.086 63.141 63.200 0.046 0.000 0.773 75 S HN 0.272 nan 8.310 nan 0.000 0.504 76 K N 0.660 121.126 120.400 0.109 0.000 2.314 76 K HA 0.165 4.487 4.320 0.004 0.000 0.198 76 K C 0.519 177.127 176.600 0.013 0.000 1.045 76 K CA 0.483 56.828 56.287 0.097 0.000 0.988 76 K CB -0.230 32.392 32.500 0.203 0.000 0.783 76 K HN 0.419 nan 8.250 nan 0.000 0.484 77 N N 0.958 119.671 118.700 0.022 0.000 2.782 77 N HA -0.138 4.604 4.740 0.004 0.000 0.251 77 N C -1.204 173.888 175.510 -0.696 0.000 1.101 77 N CA 1.268 54.166 53.050 -0.255 0.000 0.764 77 N CB -1.031 37.332 38.487 -0.206 0.000 1.122 77 N HN 0.451 nan 8.380 nan 0.000 0.561 78 T N -2.788 111.562 114.554 -0.340 0.000 2.906 78 T HA 0.665 5.018 4.350 0.004 0.000 0.295 78 T C -0.397 174.330 174.700 0.046 0.000 1.061 78 T CA -0.995 60.906 62.100 -0.332 0.000 1.000 78 T CB 2.195 70.879 68.868 -0.307 0.000 1.103 78 T HN 0.276 nan 8.240 nan 0.000 0.486 79 L N 1.535 122.813 121.223 0.091 0.000 2.334 79 L HA 0.836 5.179 4.340 0.004 0.000 0.272 79 L C -1.823 175.234 176.870 0.312 0.000 1.020 79 L CA -0.703 54.383 54.840 0.411 0.000 0.812 79 L CB 1.150 43.458 42.059 0.415 0.000 1.264 79 L HN 0.801 nan 8.230 nan 0.000 0.439 80 Y N 3.557 124.086 120.300 0.382 0.000 2.576 80 Y HA 0.777 5.329 4.550 0.004 0.000 0.346 80 Y C -1.018 174.936 175.900 0.091 0.000 1.018 80 Y CA -0.934 57.303 58.100 0.230 0.000 1.050 80 Y CB 2.004 40.518 38.460 0.090 0.000 1.280 80 Y HN 0.602 nan 8.280 nan 0.000 0.474 81 L N 1.985 123.118 121.223 -0.149 0.000 2.493 81 L HA 0.573 4.915 4.340 0.004 0.000 0.265 81 L C -1.499 175.092 176.870 -0.465 0.000 0.954 81 L CA -0.501 54.026 54.840 -0.522 0.000 0.844 81 L CB 2.196 43.393 42.059 -1.437 0.000 1.302 81 L HN 0.702 nan 8.230 nan 0.000 0.405 82 Q N 4.537 124.128 119.800 -0.348 0.000 2.331 82 Q HA 0.770 5.112 4.340 0.004 0.000 0.267 82 Q C -1.748 174.004 176.000 -0.414 0.000 1.006 82 Q CA -0.182 55.430 55.803 -0.318 0.000 0.818 82 Q CB 1.663 30.322 28.738 -0.132 0.000 1.276 82 Q HN 0.670 nan 8.270 nan 0.000 0.450 83 M N 3.614 122.908 119.600 -0.510 0.000 2.134 83 M HA 0.531 5.014 4.480 0.004 0.000 0.310 83 M C -0.883 175.377 176.300 -0.067 0.000 0.966 83 M CA -0.809 54.178 55.300 -0.520 0.000 0.922 83 M CB 1.589 33.529 32.600 -1.101 0.000 1.537 83 M HN 0.455 nan 8.290 nan 0.000 0.424 84 N N 0.403 119.187 118.700 0.140 0.000 2.471 84 N HA 0.432 5.174 4.740 0.004 0.000 0.288 84 N C -0.168 175.400 175.510 0.097 0.000 1.220 84 N CA -0.391 52.706 53.050 0.078 0.000 0.893 84 N CB 1.794 40.309 38.487 0.047 0.000 1.256 84 N HN 0.708 nan 8.380 nan 0.000 0.534 85 S N -0.266 115.463 115.700 0.050 0.000 3.559 85 S HA -0.182 4.290 4.470 0.004 0.000 0.369 85 S C 0.213 174.849 174.600 0.060 0.000 0.987 85 S CA 0.189 58.414 58.200 0.041 0.000 1.187 85 S CB -1.567 61.648 63.200 0.025 0.000 0.914 85 S HN 0.363 nan 8.310 nan 0.000 0.480 86 L N 0.665 121.931 121.223 0.071 0.000 2.485 86 L HA 0.225 4.567 4.340 0.004 0.000 0.275 86 L C 1.078 177.994 176.870 0.077 0.000 1.207 86 L CA 0.536 55.434 54.840 0.096 0.000 0.855 86 L CB 0.349 42.456 42.059 0.081 0.000 1.114 86 L HN 0.317 nan 8.230 nan 0.000 0.485 87 R N 1.184 121.737 120.500 0.089 0.000 2.902 87 R HA 0.517 4.859 4.340 0.004 0.000 0.258 87 R C 0.798 177.151 176.300 0.088 0.000 1.071 87 R CA -0.227 55.916 56.100 0.072 0.000 1.024 87 R CB 1.164 31.497 30.300 0.056 0.000 1.184 87 R HN 0.689 nan 8.270 nan 0.000 0.492 88 A N 1.059 123.925 122.820 0.077 0.000 1.883 88 A HA -0.226 4.097 4.320 0.004 0.000 0.217 88 A C 1.613 179.253 177.584 0.095 0.000 1.186 88 A CA 1.906 53.996 52.037 0.088 0.000 0.624 88 A CB -0.599 18.444 19.000 0.071 0.000 0.822 88 A HN 0.851 nan 8.150 nan 0.000 0.444 89 E N 0.563 120.810 120.200 0.079 0.000 2.253 89 E HA -0.209 4.144 4.350 0.004 0.000 0.202 89 E C 1.142 177.804 176.600 0.103 0.000 1.014 89 E CA 1.532 57.978 56.400 0.077 0.000 0.823 89 E CB -0.220 29.514 29.700 0.057 0.000 0.736 89 E HN 0.622 nan 8.360 nan 0.000 0.478 90 D N 0.079 120.560 120.400 0.135 0.000 2.347 90 D HA -0.019 4.623 4.640 0.004 0.000 0.213 90 D C 0.024 176.474 176.300 0.250 0.000 0.985 90 D CA 0.427 54.555 54.000 0.213 0.000 0.879 90 D CB -0.028 40.927 40.800 0.258 0.000 0.919 90 D HN 0.086 nan 8.370 nan 0.000 0.526 91 T N 1.584 116.247 114.554 0.182 0.000 2.871 91 T HA 0.355 4.708 4.350 0.004 0.000 0.296 91 T C 0.268 175.058 174.700 0.149 0.000 0.998 91 T CA 0.158 62.362 62.100 0.173 0.000 1.162 91 T CB 0.807 69.762 68.868 0.145 0.000 0.947 91 T HN 0.194 nan 8.240 nan 0.000 0.536 92 A N 2.891 125.808 122.820 0.162 0.000 2.517 92 A HA 0.517 4.839 4.320 0.004 0.000 0.296 92 A C -1.020 176.575 177.584 0.018 0.000 0.983 92 A CA -0.877 51.175 52.037 0.025 0.000 0.634 92 A CB 0.628 19.536 19.000 -0.153 0.000 1.341 92 A HN 0.585 nan 8.150 nan 0.000 0.438 93 V N 1.352 121.201 119.914 -0.108 0.000 2.498 93 V HA 0.407 4.529 4.120 0.004 0.000 0.279 93 V C -0.937 174.942 176.094 -0.358 0.000 1.048 93 V CA 0.157 62.351 62.300 -0.176 0.000 0.967 93 V CB 0.593 32.258 31.823 -0.263 0.000 0.988 93 V HN 0.659 nan 8.190 nan 0.000 0.473 94 Y N 4.498 124.686 120.300 -0.186 0.000 2.331 94 Y HA 0.562 5.114 4.550 0.004 0.000 0.338 94 Y C -0.343 175.582 175.900 0.041 0.000 0.976 94 Y CA -0.532 57.586 58.100 0.031 0.000 1.137 94 Y CB 1.193 39.724 38.460 0.119 0.000 1.172 94 Y HN 0.526 nan 8.280 nan 0.000 0.478 95 Y N 2.100 122.654 120.300 0.422 0.000 2.377 95 Y HA 0.483 5.036 4.550 0.004 0.000 0.339 95 Y C 0.348 176.240 175.900 -0.012 0.000 1.011 95 Y CA -1.496 56.774 58.100 0.282 0.000 1.093 95 Y CB 1.082 39.803 38.460 0.435 0.000 1.201 95 Y HN 0.698 nan 8.280 nan 0.000 0.455 96 c N 1.098 119.530 118.600 -0.281 0.000 2.398 96 c HA 1.012 5.585 4.570 0.004 0.000 0.364 96 c C 0.073 173.822 174.090 -0.569 0.000 1.219 96 c CA -0.577 55.211 56.329 -0.902 0.000 2.312 96 c CB 0.056 41.751 42.510 -1.359 0.000 2.428 96 c HN 1.060 nan 8.230 nan 0.000 0.564 97 A N 2.509 124.929 122.820 -0.666 0.000 2.608 97 A HA 0.822 5.145 4.320 0.004 0.000 0.292 97 A C -1.017 176.263 177.584 -0.507 0.000 1.066 97 A CA -0.672 50.931 52.037 -0.723 0.000 0.676 97 A CB 1.171 19.278 19.000 -1.489 0.000 1.277 97 A HN 1.096 nan 8.150 nan 0.000 0.413 98 R N 1.031 121.259 120.500 -0.453 0.000 2.514 98 R HA 0.406 4.748 4.340 0.004 0.000 0.301 98 R C -1.458 174.633 176.300 -0.347 0.000 0.962 98 R CA -0.509 55.387 56.100 -0.341 0.000 0.882 98 R CB 1.279 31.335 30.300 -0.406 0.000 1.143 98 R HN 0.821 nan 8.270 nan 0.000 0.452 99 D N 5.167 125.419 120.400 -0.247 0.000 2.280 99 D HA 0.152 4.794 4.640 0.004 0.000 0.243 99 D C -1.777 174.365 176.300 -0.263 0.000 1.129 99 D CA -1.816 52.049 54.000 -0.225 0.000 0.848 99 D CB 1.864 42.588 40.800 -0.126 0.000 1.107 99 D HN 0.373 nan 8.370 nan 0.000 0.471 100 P HA 0.149 nan 4.420 nan 0.000 0.255 100 P C 0.507 177.560 177.300 -0.411 0.000 1.357 100 P CA -0.226 62.494 63.100 -0.634 0.000 0.839 100 P CB 0.086 31.322 31.700 -0.773 0.000 1.356 101 G N 0.779 109.436 108.800 -0.238 0.000 2.364 101 G HA2 0.198 4.160 3.960 0.004 0.000 0.267 101 G HA3 0.198 4.160 3.960 0.004 0.000 0.267 101 G C 0.587 175.458 174.900 -0.048 0.000 1.233 101 G CA -0.347 44.756 45.100 0.004 0.000 0.885 101 G HN 0.106 nan 8.290 nan 0.000 0.490 102 L N 1.984 123.129 121.223 -0.129 0.000 2.145 102 L HA 0.323 4.665 4.340 0.004 0.000 0.201 102 L C 1.754 178.085 176.870 -0.898 0.000 1.075 102 L CA 1.224 55.701 54.840 -0.605 0.000 0.773 102 L CB -0.200 41.519 42.059 -0.567 0.000 0.936 102 L HN 0.709 nan 8.230 nan 0.000 0.451 103 W N -0.520 120.707 121.300 -0.121 0.000 2.998 103 W HA 0.237 4.900 4.660 0.004 0.000 0.336 103 W C 0.338 176.737 176.519 -0.201 0.000 1.112 103 W CA -0.126 57.131 57.345 -0.146 0.000 1.682 103 W CB 0.313 29.722 29.460 -0.085 0.000 1.065 103 W HN 0.286 nan 8.180 nan 0.000 0.570 104 D N -2.018 118.327 120.400 -0.091 0.000 3.455 104 D HA 0.226 4.869 4.640 0.004 0.000 0.320 104 D C -1.341 174.723 176.300 -0.394 0.000 1.401 104 D CA -1.052 52.762 54.000 -0.310 0.000 0.982 104 D CB 0.535 41.301 40.800 -0.058 0.000 1.397 104 D HN -0.110 nan 8.370 nan 0.000 0.607 105 Y N -1.280 119.038 120.300 0.030 0.000 2.485 105 Y HA 0.413 4.965 4.550 0.004 0.000 0.345 105 Y C 0.306 176.281 175.900 0.124 0.000 0.998 105 Y CA -0.902 57.140 58.100 -0.097 0.000 1.059 105 Y CB 2.312 40.419 38.460 -0.589 0.000 1.234 105 Y HN 0.306 nan 8.280 nan 0.000 0.461 106 Y N -0.212 120.103 120.300 0.025 0.000 2.517 106 Y HA -0.078 4.475 4.550 0.004 0.000 0.281 106 Y C -0.022 175.995 175.900 0.195 0.000 1.125 106 Y CA -0.195 57.962 58.100 0.095 0.000 1.283 106 Y CB 0.167 38.652 38.460 0.042 0.000 1.042 106 Y HN 0.677 nan 8.280 nan 0.000 0.547 107 Y N -0.109 120.297 120.300 0.177 0.000 3.305 107 Y HA -0.198 4.354 4.550 0.004 0.000 0.212 107 Y C 0.547 176.471 175.900 0.041 0.000 1.248 107 Y CA 0.566 58.680 58.100 0.023 0.000 1.359 107 Y CB -1.712 36.732 38.460 -0.027 0.000 1.407 107 Y HN 0.155 nan 8.280 nan 0.000 0.572 108 G N 0.009 108.893 108.800 0.139 0.000 2.719 108 G HA2 0.679 4.641 3.960 0.004 0.000 0.298 108 G HA3 0.679 4.641 3.960 0.004 0.000 0.298 108 G C -0.998 173.912 174.900 0.018 0.000 1.411 108 G CA -1.197 43.975 45.100 0.120 0.000 0.991 108 G HN 0.053 nan 8.290 nan 0.000 0.509 109 M N 2.248 121.869 119.600 0.036 0.000 2.149 109 M HA 0.254 4.736 4.480 0.004 0.000 0.342 109 M C 0.459 176.793 176.300 0.056 0.000 1.068 109 M CA -0.775 54.462 55.300 -0.104 0.000 0.991 109 M CB 2.079 34.477 32.600 -0.338 0.000 1.596 109 M HN 0.758 nan 8.290 nan 0.000 0.439 110 D N 1.748 122.090 120.400 -0.097 0.000 2.380 110 D HA 0.054 4.697 4.640 0.004 0.000 0.212 110 D C 0.030 176.353 176.300 0.039 0.000 1.021 110 D CA 0.528 54.519 54.000 -0.014 0.000 0.884 110 D CB 0.451 41.168 40.800 -0.137 0.000 1.001 110 D HN 0.317 nan 8.370 nan 0.000 0.506 111 V N 0.858 120.709 119.914 -0.105 0.000 2.495 111 V HA 0.420 4.543 4.120 0.004 0.000 0.298 111 V C -1.211 174.831 176.094 -0.086 0.000 1.031 111 V CA -0.796 61.472 62.300 -0.053 0.000 0.871 111 V CB 1.660 33.352 31.823 -0.219 0.000 0.988 111 V HN 0.056 nan 8.190 nan 0.000 0.432 112 W N 1.909 123.144 121.300 -0.108 0.000 2.819 112 W HA 0.716 5.378 4.660 0.004 0.000 0.337 112 W C 0.664 177.168 176.519 -0.026 0.000 1.077 112 W CA -0.510 56.783 57.345 -0.087 0.000 1.226 112 W CB 1.716 31.093 29.460 -0.138 0.000 1.419 112 W HN 0.803 nan 8.180 nan 0.000 0.502 113 G N 1.809 110.717 108.800 0.181 0.000 2.699 113 G HA2 0.123 4.085 3.960 0.004 0.000 0.246 113 G HA3 0.123 4.085 3.960 0.004 0.000 0.246 113 G C 0.775 175.858 174.900 0.305 0.000 1.219 113 G CA -0.311 44.891 45.100 0.169 0.000 0.866 113 G HN 0.551 nan 8.290 nan 0.000 0.572 114 Q N 0.192 120.119 119.800 0.212 0.000 2.472 114 Q HA 0.203 4.546 4.340 0.004 0.000 0.208 114 Q C 0.861 177.019 176.000 0.264 0.000 0.958 114 Q CA 1.016 56.946 55.803 0.213 0.000 0.932 114 Q CB -0.543 28.262 28.738 0.112 0.000 1.007 114 Q HN 1.893 nan 8.270 nan 0.000 0.508 115 G N 0.051 108.995 108.800 0.240 0.000 2.705 115 G HA2 -0.131 3.831 3.960 0.004 0.000 0.686 115 G HA3 -0.131 3.831 3.960 0.004 0.000 0.686 115 G C -1.050 173.845 174.900 -0.008 0.000 1.285 115 G CA -0.130 44.931 45.100 -0.064 0.000 0.800 115 G HN 0.434 nan 8.290 nan 0.000 0.611 116 T N 0.339 114.884 114.554 -0.015 0.000 2.993 116 T HA 0.553 4.906 4.350 0.004 0.000 0.312 116 T C -0.630 174.090 174.700 0.033 0.000 1.115 116 T CA -0.306 61.804 62.100 0.017 0.000 1.027 116 T CB 1.260 70.154 68.868 0.044 0.000 1.116 116 T HN 1.677 nan 8.240 nan 0.000 0.464 117 L N 6.068 127.292 121.223 0.002 0.000 2.305 117 L HA 0.733 5.075 4.340 0.004 0.000 0.281 117 L C -0.922 175.962 176.870 0.024 0.000 1.085 117 L CA -0.015 54.838 54.840 0.022 0.000 0.813 117 L CB 0.980 43.024 42.059 -0.025 0.000 1.157 117 L HN 0.470 nan 8.230 nan 0.000 0.436 118 V N 4.592 124.563 119.914 0.094 0.000 2.357 118 V HA 0.463 4.585 4.120 0.004 0.000 0.284 118 V C 0.003 176.143 176.094 0.077 0.000 1.018 118 V CA -0.457 61.865 62.300 0.037 0.000 0.841 118 V CB 1.473 33.269 31.823 -0.045 0.000 0.991 118 V HN 0.875 nan 8.190 nan 0.000 0.437 119 T N 4.574 119.147 114.554 0.032 0.000 2.794 119 T HA 0.529 4.882 4.350 0.004 0.000 0.280 119 T C -0.266 174.492 174.700 0.098 0.000 0.987 119 T CA -0.384 61.755 62.100 0.065 0.000 0.993 119 T CB 1.627 70.489 68.868 -0.009 0.000 0.939 119 T HN 0.316 nan 8.240 nan 0.000 0.449 120 V N 3.217 123.212 119.914 0.135 0.000 2.284 120 V HA 0.656 4.778 4.120 0.004 0.000 0.274 120 V C 0.022 176.211 176.094 0.159 0.000 1.023 120 V CA -0.427 61.949 62.300 0.127 0.000 0.808 120 V CB 0.826 32.714 31.823 0.109 0.000 1.035 120 V HN 0.913 nan 8.190 nan 0.000 0.445 121 S N 2.359 118.170 115.700 0.186 0.000 2.579 121 S HA 0.464 4.936 4.470 0.004 0.000 0.272 121 S C 1.073 175.743 174.600 0.117 0.000 1.141 121 S CA 0.192 58.501 58.200 0.180 0.000 0.843 121 S CB 2.303 65.710 63.200 0.346 0.000 1.122 121 S HN 0.819 nan 8.310 nan 0.000 0.468 122 S N 2.033 117.759 115.700 0.043 0.000 2.436 122 S HA 0.295 4.767 4.470 0.004 0.000 0.228 122 S C 0.954 175.548 174.600 -0.011 0.000 1.014 122 S CA 0.426 58.636 58.200 0.016 0.000 0.950 122 S CB -0.554 62.641 63.200 -0.009 0.000 0.784 122 S HN 1.111 nan 8.310 nan 0.000 0.504 123 A N 2.575 125.335 122.820 -0.100 0.000 2.445 123 A HA 0.548 4.870 4.320 0.004 0.000 0.242 123 A C 0.746 178.316 177.584 -0.023 0.000 1.075 123 A CA 0.006 51.915 52.037 -0.214 0.000 0.777 123 A CB 0.030 18.648 19.000 -0.636 0.000 1.013 123 A HN 0.724 nan 8.150 nan 0.000 0.493 124 S N 1.307 117.018 115.700 0.017 0.000 2.632 124 S HA 0.482 4.954 4.470 0.004 0.000 0.267 124 S C 0.525 175.307 174.600 0.303 0.000 1.276 124 S CA 0.094 58.377 58.200 0.139 0.000 0.998 124 S CB 0.298 63.548 63.200 0.083 0.000 0.953 124 S HN 1.574 nan 8.310 nan 0.000 0.547 125 T N -0.858 113.873 114.554 0.295 0.000 2.937 125 T HA 0.313 4.666 4.350 0.004 0.000 0.316 125 T C -0.369 174.489 174.700 0.265 0.000 1.079 125 T CA -0.401 61.892 62.100 0.321 0.000 1.131 125 T CB 0.033 69.023 68.868 0.205 0.000 1.000 125 T HN 0.925 nan 8.240 nan 0.000 0.549 126 K N 1.267 121.854 120.400 0.311 0.000 2.565 126 K HA 0.561 4.884 4.320 0.004 0.000 0.251 126 K C -0.067 176.650 176.600 0.194 0.000 0.956 126 K CA -0.475 55.939 56.287 0.212 0.000 0.809 126 K CB 1.505 34.114 32.500 0.181 0.000 1.267 126 K HN 0.946 nan 8.250 nan 0.000 0.438 127 G N 3.725 112.606 108.800 0.136 0.000 2.507 127 G HA2 0.431 4.394 3.960 0.004 0.000 0.271 127 G HA3 0.431 4.394 3.960 0.004 0.000 0.271 127 G C -2.409 172.488 174.900 -0.004 0.000 1.189 127 G CA -1.303 43.836 45.100 0.065 0.000 0.859 127 G HN 0.522 nan 8.290 nan 0.000 0.542 128 P HA 0.238 nan 4.420 nan 0.000 0.281 128 P C -0.324 176.916 177.300 -0.100 0.000 1.249 128 P CA -0.366 62.715 63.100 -0.031 0.000 0.810 128 P CB 1.539 33.188 31.700 -0.086 0.000 1.008 129 S N 0.438 116.053 115.700 -0.141 0.000 2.562 129 S HA 0.357 4.829 4.470 0.004 0.000 0.275 129 S C -0.004 174.229 174.600 -0.612 0.000 1.281 129 S CA -0.491 57.474 58.200 -0.391 0.000 1.045 129 S CB 0.508 63.477 63.200 -0.386 0.000 0.962 129 S HN 0.225 nan 8.310 nan 0.000 0.503 130 V N 4.448 123.917 119.914 -0.741 0.000 2.444 130 V HA 0.546 4.668 4.120 0.004 0.000 0.294 130 V C -1.237 174.506 176.094 -0.584 0.000 1.022 130 V CA -0.558 61.431 62.300 -0.519 0.000 0.850 130 V CB 0.765 32.431 31.823 -0.262 0.000 0.992 130 V HN 0.729 nan 8.190 nan 0.000 0.426 131 F N 5.843 125.817 119.950 0.040 0.000 2.532 131 F HA 0.676 5.204 4.527 0.002 0.000 0.321 131 F C -2.260 173.579 175.800 0.066 0.000 1.089 131 F CA -2.889 55.139 58.000 0.047 0.000 0.926 131 F CB 2.180 41.209 39.000 0.048 0.000 1.168 131 F HN 0.264 nan 8.300 nan 0.000 0.459 132 P HA 0.273 nan 4.420 nan 0.000 0.279 132 P C -1.002 176.415 177.300 0.195 0.000 1.239 132 P CA -0.187 63.037 63.100 0.207 0.000 0.789 132 P CB 1.396 33.199 31.700 0.171 0.000 0.933 133 L N 2.345 123.686 121.223 0.197 0.000 2.277 133 L HA 0.496 4.838 4.340 0.004 0.000 0.284 133 L C 0.652 177.594 176.870 0.120 0.000 1.028 133 L CA -0.762 54.169 54.840 0.150 0.000 0.835 133 L CB 1.049 43.205 42.059 0.160 0.000 1.215 133 L HN 0.371 nan 8.230 nan 0.000 0.425 134 A N 6.376 129.249 122.820 0.090 0.000 2.289 134 A HA 0.718 5.040 4.320 0.004 0.000 0.298 134 A C -2.239 175.370 177.584 0.042 0.000 1.208 134 A CA -1.336 50.745 52.037 0.073 0.000 0.845 134 A CB 0.143 19.185 19.000 0.070 0.000 1.125 134 A HN 0.391 nan 8.150 nan 0.000 0.517 135 P HA 0.266 nan 4.420 nan 0.000 0.274 135 P C 0.229 177.535 177.300 0.010 0.000 1.237 135 P CA 0.072 63.171 63.100 -0.001 0.000 0.793 135 P CB 1.946 33.627 31.700 -0.031 0.000 0.977 136 S N -0.177 115.525 115.700 0.003 0.000 6.019 136 S HA 0.135 4.608 4.470 0.004 0.000 0.113 136 S C 0.883 175.485 174.600 0.002 0.000 1.136 136 S CA 0.607 58.811 58.200 0.007 0.000 1.404 136 S CB -0.433 62.774 63.200 0.012 0.000 2.048 136 S HN 0.411 nan 8.310 nan 0.000 0.602 137 S N 0.280 115.981 115.700 0.002 0.000 2.615 137 S HA 0.217 4.690 4.470 0.004 0.000 0.277 137 S C 0.400 175.000 174.600 -0.000 0.000 1.068 137 S CA 0.017 58.217 58.200 0.000 0.000 1.315 137 S CB 0.718 63.919 63.200 0.002 0.000 1.193 137 S HN 0.514 nan 8.310 nan 0.000 0.656 138 K N 1.708 122.109 120.400 0.001 0.000 2.374 138 K HA 0.328 4.650 4.320 0.004 0.000 0.196 138 K C 0.734 177.335 176.600 0.001 0.000 1.023 138 K CA 0.303 56.591 56.287 0.001 0.000 1.103 138 K CB 0.119 32.621 32.500 0.003 0.000 0.848 138 K HN 0.166 nan 8.250 nan 0.000 0.528 139 S N 0.403 116.102 115.700 -0.001 0.000 2.422 139 S HA 0.345 4.817 4.470 0.004 0.000 0.226 139 S C -0.865 173.726 174.600 -0.016 0.000 1.242 139 S CA -0.493 57.703 58.200 -0.007 0.000 1.231 139 S CB -0.249 62.948 63.200 -0.005 0.000 1.067 139 S HN 0.084 nan 8.310 nan 0.000 0.462 140 T N 1.723 116.270 114.554 -0.012 0.000 4.209 140 T HA 0.097 4.449 4.350 0.004 0.000 0.319 140 T C -0.155 174.539 174.700 -0.009 0.000 0.730 140 T CA -0.565 61.526 62.100 -0.014 0.000 0.949 140 T CB 0.460 69.321 68.868 -0.011 0.000 1.110 140 T HN 0.440 nan 8.240 nan 0.000 0.470 141 S N 1.154 116.848 115.700 -0.009 0.000 3.305 141 S HA 0.495 4.967 4.470 0.004 0.000 0.248 141 S C 1.668 176.265 174.600 -0.005 0.000 1.288 141 S CA 0.293 58.490 58.200 -0.005 0.000 1.249 141 S CB -0.445 62.753 63.200 -0.003 0.000 1.116 141 S HN 1.475 nan 8.310 nan 0.000 0.465 142 G N 1.044 109.841 108.800 -0.005 0.000 3.141 142 G HA2 -0.058 3.904 3.960 0.004 0.000 0.205 142 G HA3 -0.058 3.904 3.960 0.004 0.000 0.205 142 G C 0.532 175.429 174.900 -0.005 0.000 1.924 142 G CA -0.239 44.859 45.100 -0.004 0.000 1.573 142 G HN 1.453 nan 8.290 nan 0.000 0.591 143 G N 0.172 108.967 108.800 -0.007 0.000 4.530 143 G HA2 0.509 4.472 3.960 0.004 0.000 0.284 143 G HA3 0.509 4.472 3.960 0.004 0.000 0.284 143 G C -0.227 174.665 174.900 -0.014 0.000 1.008 143 G CA 1.255 46.350 45.100 -0.008 0.000 0.770 143 G HN 0.865 nan 8.290 nan 0.000 0.424 144 T N 1.110 115.652 114.554 -0.020 0.000 2.812 144 T HA 0.696 5.049 4.350 0.004 0.000 0.282 144 T C -0.187 174.489 174.700 -0.042 0.000 0.990 144 T CA -0.069 62.012 62.100 -0.033 0.000 0.960 144 T CB 1.777 70.626 68.868 -0.031 0.000 0.948 144 T HN 0.425 nan 8.240 nan 0.000 0.438 145 A N 2.410 125.192 122.820 -0.065 0.000 2.337 145 A HA 0.934 5.257 4.320 0.004 0.000 0.331 145 A C -0.228 177.287 177.584 -0.114 0.000 1.137 145 A CA -0.794 51.199 52.037 -0.074 0.000 0.807 145 A CB 1.019 19.976 19.000 -0.072 0.000 1.250 145 A HN 0.985 nan 8.150 nan 0.000 0.468 146 A N 0.879 123.643 122.820 -0.094 0.000 2.325 146 A HA 0.820 5.142 4.320 0.004 0.000 0.333 146 A C -0.593 176.917 177.584 -0.123 0.000 1.155 146 A CA -0.420 51.550 52.037 -0.113 0.000 0.814 146 A CB 0.473 19.446 19.000 -0.045 0.000 1.206 146 A HN 1.854 nan 8.150 nan 0.000 0.482 147 L N -0.912 120.199 121.223 -0.187 0.000 2.491 147 L HA 1.075 5.417 4.340 0.004 0.000 0.254 147 L C 0.010 176.814 176.870 -0.109 0.000 1.048 147 L CA -0.097 54.666 54.840 -0.130 0.000 0.855 147 L CB 1.371 43.316 42.059 -0.191 0.000 1.466 147 L HN 1.353 nan 8.230 nan 0.000 0.409 148 G N -1.423 107.452 108.800 0.125 0.000 2.428 148 G HA2 0.572 4.534 3.960 0.004 0.000 0.304 148 G HA3 0.572 4.534 3.960 0.004 0.000 0.304 148 G C -2.070 173.144 174.900 0.524 0.000 1.303 148 G CA -0.366 44.964 45.100 0.382 0.000 0.825 148 G HN 0.816 nan 8.290 nan 0.000 0.484 149 c N -0.548 118.338 118.600 0.476 0.000 2.547 149 c HA 0.719 5.291 4.570 0.004 0.000 0.313 149 c C -0.415 173.805 174.090 0.217 0.000 1.191 149 c CA -0.598 55.883 56.329 0.254 0.000 1.474 149 c CB 0.913 43.465 42.510 0.070 0.000 2.081 149 c HN 0.822 nan 8.230 nan 0.000 0.476 150 L N 3.871 125.214 121.223 0.199 0.000 2.275 150 L HA 0.700 5.043 4.340 0.004 0.000 0.288 150 L C -0.565 176.380 176.870 0.125 0.000 1.046 150 L CA 0.255 55.216 54.840 0.201 0.000 0.805 150 L CB 1.120 43.339 42.059 0.268 0.000 1.193 150 L HN 0.524 nan 8.230 nan 0.000 0.426 151 V N 5.798 125.788 119.914 0.127 0.000 2.275 151 V HA 0.426 4.548 4.120 0.004 0.000 0.272 151 V C -0.018 176.191 176.094 0.192 0.000 1.028 151 V CA -0.680 61.667 62.300 0.077 0.000 0.810 151 V CB 0.750 32.602 31.823 0.048 0.000 1.043 151 V HN 0.755 nan 8.190 nan 0.000 0.453 152 K N 2.928 123.404 120.400 0.127 0.000 2.207 152 K HA 0.473 4.795 4.320 0.004 0.000 0.255 152 K C -0.700 175.992 176.600 0.153 0.000 0.941 152 K CA -0.471 55.916 56.287 0.167 0.000 0.825 152 K CB 0.971 33.600 32.500 0.216 0.000 1.119 152 K HN 0.615 nan 8.250 nan 0.000 0.430 153 D N 2.375 122.835 120.400 0.099 0.000 2.990 153 D HA -0.215 4.428 4.640 0.004 0.000 0.245 153 D C -1.332 175.022 176.300 0.090 0.000 1.120 153 D CA 1.274 55.301 54.000 0.045 0.000 0.838 153 D CB -1.246 39.591 40.800 0.063 0.000 1.000 153 D HN 0.511 nan 8.370 nan 0.000 0.420 154 Y N -1.315 119.015 120.300 0.050 0.000 2.634 154 Y HA 0.833 5.386 4.550 0.004 0.000 0.340 154 Y C -1.148 174.900 175.900 0.248 0.000 1.058 154 Y CA -1.749 56.339 58.100 -0.020 0.000 1.081 154 Y CB 1.576 39.810 38.460 -0.377 0.000 1.295 154 Y HN -0.001 nan 8.280 nan 0.000 0.487 155 F N 2.549 122.661 119.950 0.271 0.000 2.688 155 F HA 0.653 5.182 4.527 0.003 0.000 0.308 155 F C -2.925 173.142 175.800 0.445 0.000 1.117 155 F CA -1.993 56.215 58.000 0.347 0.000 0.976 155 F CB 2.363 41.479 39.000 0.194 0.000 1.291 155 F HN 0.474 nan 8.300 nan 0.000 0.439 156 P HA 0.160 nan 4.420 nan 0.000 0.302 156 P C -0.866 176.372 177.300 -0.103 0.000 1.307 156 P CA -0.142 62.382 63.100 -0.960 0.000 0.754 156 P CB 0.830 32.003 31.700 -0.880 0.000 1.298 157 E N 0.129 120.173 120.200 -0.260 0.000 2.409 157 E HA 0.161 4.514 4.350 0.004 0.000 0.257 157 E C -1.752 174.795 176.600 -0.088 0.000 1.150 157 E CA -0.786 55.548 56.400 -0.109 0.000 0.942 157 E CB -0.386 29.155 29.700 -0.266 0.000 0.979 157 E HN 0.451 nan 8.360 nan 0.000 0.447 158 P HA 0.313 nan 4.420 nan 0.000 0.293 158 P C -0.867 176.402 177.300 -0.052 0.000 1.305 158 P CA -0.557 62.516 63.100 -0.045 0.000 0.874 158 P CB 1.384 33.046 31.700 -0.063 0.000 1.288 159 V N -3.518 116.322 119.914 -0.123 0.000 3.046 159 V HA 0.892 5.014 4.120 0.004 0.000 0.316 159 V C -0.188 175.840 176.094 -0.110 0.000 1.104 159 V CA -0.746 61.449 62.300 -0.175 0.000 1.006 159 V CB 1.123 32.695 31.823 -0.418 0.000 1.058 159 V HN 0.801 nan 8.190 nan 0.000 0.440 160 T N -0.537 113.955 114.554 -0.104 0.000 2.908 160 T HA 0.846 5.198 4.350 0.004 0.000 0.290 160 T C -0.774 173.868 174.700 -0.097 0.000 1.034 160 T CA -0.737 61.317 62.100 -0.077 0.000 1.010 160 T CB 1.637 70.465 68.868 -0.067 0.000 1.068 160 T HN 1.119 nan 8.240 nan 0.000 0.481 161 V N 2.235 122.101 119.914 -0.080 0.000 2.569 161 V HA 0.675 4.797 4.120 0.004 0.000 0.301 161 V C 0.110 176.130 176.094 -0.123 0.000 1.044 161 V CA -0.901 61.315 62.300 -0.141 0.000 0.874 161 V CB 1.339 33.092 31.823 -0.115 0.000 1.002 161 V HN 1.259 nan 8.190 nan 0.000 0.424 162 S N 2.545 118.129 115.700 -0.194 0.000 2.664 162 S HA 0.827 5.299 4.470 0.004 0.000 0.304 162 S C -1.414 173.026 174.600 -0.266 0.000 1.099 162 S CA -0.724 57.413 58.200 -0.104 0.000 1.003 162 S CB 1.755 64.921 63.200 -0.057 0.000 1.092 162 S HN 0.569 nan 8.310 nan 0.000 0.525 163 W N 0.655 121.965 121.300 0.017 0.000 2.656 163 W HA 0.518 5.180 4.660 0.004 0.000 0.327 163 W C -0.364 176.179 176.519 0.040 0.000 1.041 163 W CA -0.244 57.128 57.345 0.044 0.000 1.229 163 W CB 0.848 30.347 29.460 0.066 0.000 1.397 163 W HN 0.816 nan 8.180 nan 0.000 0.479 164 N N 2.117 120.960 118.700 0.240 0.000 2.696 164 N HA -0.227 4.515 4.740 0.004 0.000 0.256 164 N C 0.282 175.833 175.510 0.068 0.000 1.031 164 N CA 1.430 54.560 53.050 0.132 0.000 0.730 164 N CB -1.663 36.909 38.487 0.141 0.000 0.894 164 N HN 0.526 nan 8.380 nan 0.000 0.544 165 S N -2.145 113.568 115.700 0.022 0.000 3.364 165 S HA -0.201 4.271 4.470 0.004 0.000 0.361 165 S C 1.508 176.117 174.600 0.015 0.000 1.107 165 S CA 2.164 60.363 58.200 -0.001 0.000 1.029 165 S CB -1.295 61.901 63.200 -0.007 0.000 0.912 165 S HN 1.561 nan 8.310 nan 0.000 0.513 166 G N -0.625 108.202 108.800 0.045 0.000 2.278 166 G HA2 -0.085 3.877 3.960 0.004 0.000 0.210 166 G HA3 -0.085 3.877 3.960 0.004 0.000 0.210 166 G C 0.861 175.799 174.900 0.063 0.000 1.000 166 G CA 0.712 45.842 45.100 0.049 0.000 0.635 166 G HN 1.551 nan 8.290 nan 0.000 0.495 167 A N -0.729 122.128 122.820 0.062 0.000 2.186 167 A HA 0.421 4.743 4.320 0.004 0.000 0.219 167 A C 1.083 178.711 177.584 0.072 0.000 1.159 167 A CA 1.884 53.953 52.037 0.053 0.000 0.680 167 A CB -0.057 18.966 19.000 0.038 0.000 0.787 167 A HN 1.386 nan 8.150 nan 0.000 0.467 168 L N -0.107 121.186 121.223 0.118 0.000 2.406 168 L HA 0.510 4.852 4.340 0.004 0.000 0.270 168 L C 0.574 177.512 176.870 0.114 0.000 0.982 168 L CA 0.779 55.695 54.840 0.127 0.000 0.843 168 L CB 1.666 43.850 42.059 0.209 0.000 1.225 168 L HN 0.205 nan 8.230 nan 0.000 0.412 169 T N -1.213 113.369 114.554 0.047 0.000 3.009 169 T HA 0.205 4.558 4.350 0.004 0.000 0.267 169 T C 0.688 175.366 174.700 -0.035 0.000 0.942 169 T CA 0.120 62.234 62.100 0.023 0.000 0.883 169 T CB 0.025 68.903 68.868 0.017 0.000 1.192 169 T HN 0.427 nan 8.240 nan 0.000 0.524 170 S N 1.522 117.195 115.700 -0.045 0.000 2.505 170 S HA 0.452 4.924 4.470 0.004 0.000 0.276 170 S C 0.698 175.212 174.600 -0.144 0.000 1.274 170 S CA 0.172 58.326 58.200 -0.078 0.000 1.053 170 S CB -0.297 62.873 63.200 -0.051 0.000 0.919 170 S HN 0.532 nan 8.310 nan 0.000 0.490 171 S N 1.324 116.908 115.700 -0.194 0.000 3.228 171 S HA -0.134 4.338 4.470 0.004 0.000 0.282 171 S C 0.060 174.407 174.600 -0.422 0.000 1.286 171 S CA 0.641 58.668 58.200 -0.288 0.000 1.066 171 S CB -1.602 61.475 63.200 -0.205 0.000 1.277 171 S HN 0.632 nan 8.310 nan 0.000 0.661 172 V N 3.251 122.944 119.914 -0.369 0.000 2.583 172 V HA 0.321 4.443 4.120 0.004 0.000 0.287 172 V C 0.425 176.244 176.094 -0.458 0.000 1.051 172 V CA -0.070 62.029 62.300 -0.335 0.000 1.010 172 V CB 0.812 32.565 31.823 -0.117 0.000 0.988 172 V HN 0.381 nan 8.190 nan 0.000 0.478 173 H N 2.289 121.257 119.070 -0.170 0.000 2.800 173 H HA 0.368 4.927 4.556 0.004 0.000 0.322 173 H C -0.347 174.781 175.328 -0.333 0.000 0.979 173 H CA -0.426 55.430 56.048 -0.319 0.000 1.277 173 H CB 1.707 31.160 29.762 -0.514 0.000 1.484 173 H HN 0.547 nan 8.280 nan 0.000 0.512 174 T N 5.096 119.588 114.554 -0.103 0.000 2.743 174 T HA 0.279 4.631 4.350 0.004 0.000 0.292 174 T C 0.420 175.080 174.700 -0.066 0.000 0.972 174 T CA -0.434 61.663 62.100 -0.005 0.000 0.967 174 T CB 0.085 69.002 68.868 0.082 0.000 0.926 174 T HN 0.182 nan 8.240 nan 0.000 0.459 175 F N 3.747 123.778 119.950 0.134 0.000 2.382 175 F HA 0.365 4.895 4.527 0.003 0.000 0.331 175 F C -1.625 174.237 175.800 0.103 0.000 1.121 175 F CA -2.279 55.784 58.000 0.104 0.000 1.183 175 F CB 0.213 39.270 39.000 0.094 0.000 1.207 175 F HN 0.341 nan 8.300 nan 0.000 0.555 176 P HA 0.106 nan 4.420 nan 0.000 0.268 176 P C -0.954 176.481 177.300 0.226 0.000 1.205 176 P CA -0.253 62.968 63.100 0.202 0.000 0.771 176 P CB 0.404 32.206 31.700 0.169 0.000 0.858 177 A N 3.072 126.016 122.820 0.207 0.000 2.531 177 A HA 0.283 4.606 4.320 0.004 0.000 0.236 177 A C -0.081 177.669 177.584 0.276 0.000 1.062 177 A CA 0.202 52.395 52.037 0.259 0.000 0.760 177 A CB -0.152 18.976 19.000 0.213 0.000 0.995 177 A HN 0.390 nan 8.150 nan 0.000 0.501 178 V N 3.607 123.671 119.914 0.251 0.000 2.540 178 V HA 0.282 4.404 4.120 0.004 0.000 0.302 178 V C -0.114 176.022 176.094 0.069 0.000 1.035 178 V CA -0.660 61.739 62.300 0.165 0.000 0.873 178 V CB 1.471 33.343 31.823 0.081 0.000 0.992 178 V HN 0.845 nan 8.190 nan 0.000 0.428 179 L N 4.918 126.102 121.223 -0.065 0.000 2.462 179 L HA 0.238 4.580 4.340 0.004 0.000 0.272 179 L C 0.476 177.227 176.870 -0.198 0.000 1.166 179 L CA 0.923 55.550 54.840 -0.355 0.000 0.880 179 L CB 0.546 42.388 42.059 -0.361 0.000 1.142 179 L HN 0.702 nan 8.230 nan 0.000 0.473 180 Q N 1.879 121.550 119.800 -0.215 0.000 2.256 180 Q HA 0.213 4.556 4.340 0.004 0.000 0.232 180 Q C 1.327 177.252 176.000 -0.126 0.000 0.965 180 Q CA 0.164 55.889 55.803 -0.129 0.000 0.908 180 Q CB 1.117 29.792 28.738 -0.104 0.000 1.209 180 Q HN 0.836 nan 8.270 nan 0.000 0.489 181 S N -0.241 115.407 115.700 -0.086 0.000 2.420 181 S HA -0.228 4.245 4.470 0.004 0.000 0.237 181 S C 1.772 176.317 174.600 -0.093 0.000 1.023 181 S CA 1.622 59.775 58.200 -0.078 0.000 0.991 181 S CB -0.473 62.694 63.200 -0.054 0.000 0.792 181 S HN 0.699 nan 8.310 nan 0.000 0.488 182 S N 0.977 116.617 115.700 -0.100 0.000 2.474 182 S HA 0.314 4.786 4.470 0.004 0.000 0.235 182 S C 1.753 176.260 174.600 -0.155 0.000 0.997 182 S CA 0.605 58.740 58.200 -0.107 0.000 0.949 182 S CB -0.887 62.262 63.200 -0.086 0.000 0.766 182 S HN 1.436 nan 8.310 nan 0.000 0.517 183 G N 0.482 109.163 108.800 -0.198 0.000 2.157 183 G HA2 -0.206 3.756 3.960 0.004 0.000 0.248 183 G HA3 -0.206 3.756 3.960 0.004 0.000 0.248 183 G C -0.153 174.546 174.900 -0.335 0.000 0.979 183 G CA 0.181 45.117 45.100 -0.274 0.000 0.650 183 G HN 0.527 nan 8.290 nan 0.000 0.529 184 L N 0.245 121.307 121.223 -0.270 0.000 2.317 184 L HA 0.629 4.972 4.340 0.004 0.000 0.281 184 L C 0.583 177.242 176.870 -0.351 0.000 1.024 184 L CA -1.474 53.235 54.840 -0.218 0.000 0.810 184 L CB 0.919 42.910 42.059 -0.112 0.000 1.240 184 L HN 0.085 nan 8.230 nan 0.000 0.427 185 Y N 1.106 121.196 120.300 -0.350 0.000 2.314 185 Y HA 0.362 4.914 4.550 0.004 0.000 0.334 185 Y C 0.710 176.295 175.900 -0.524 0.000 1.266 185 Y CA 0.344 58.128 58.100 -0.528 0.000 1.391 185 Y CB 1.453 39.364 38.460 -0.915 0.000 1.306 185 Y HN 0.506 nan 8.280 nan 0.000 0.558 186 S N 2.014 117.698 115.700 -0.027 0.000 2.537 186 S HA 0.794 5.267 4.470 0.004 0.000 0.270 186 S C -1.921 172.806 174.600 0.213 0.000 1.142 186 S CA -0.693 57.576 58.200 0.116 0.000 0.870 186 S CB 0.555 63.801 63.200 0.076 0.000 1.112 186 S HN 0.611 nan 8.310 nan 0.000 0.466 187 L N 0.622 122.008 121.223 0.272 0.000 2.568 187 L HA 0.906 5.249 4.340 0.004 0.000 0.257 187 L C -0.740 176.277 176.870 0.244 0.000 1.024 187 L CA -0.547 54.447 54.840 0.258 0.000 0.854 187 L CB 1.429 43.670 42.059 0.304 0.000 1.460 187 L HN 0.420 nan 8.230 nan 0.000 0.409 188 S N 0.071 115.942 115.700 0.284 0.000 2.568 188 S HA 0.815 5.287 4.470 0.004 0.000 0.302 188 S C -0.824 174.039 174.600 0.439 0.000 1.082 188 S CA -0.582 57.810 58.200 0.320 0.000 1.009 188 S CB 1.695 65.056 63.200 0.269 0.000 1.069 188 S HN 0.850 nan 8.310 nan 0.000 0.500 189 S N 1.680 117.610 115.700 0.384 0.000 2.502 189 S HA 0.763 5.236 4.470 0.004 0.000 0.304 189 S C -0.735 174.139 174.600 0.457 0.000 1.097 189 S CA -0.616 57.829 58.200 0.409 0.000 1.045 189 S CB 0.455 63.911 63.200 0.428 0.000 1.019 189 S HN 0.709 nan 8.310 nan 0.000 0.481 190 V N 2.362 122.446 119.914 0.283 0.000 3.001 190 V HA 0.997 5.119 4.120 0.004 0.000 0.314 190 V C -0.642 175.331 176.094 -0.202 0.000 1.099 190 V CA -0.735 61.622 62.300 0.095 0.000 0.989 190 V CB 1.416 33.353 31.823 0.191 0.000 1.040 190 V HN 0.739 nan 8.190 nan 0.000 0.434 191 V N 2.230 121.882 119.914 -0.438 0.000 2.971 191 V HA 0.883 5.005 4.120 0.004 0.000 0.309 191 V C -0.184 175.671 176.094 -0.399 0.000 1.130 191 V CA 0.519 62.495 62.300 -0.540 0.000 0.964 191 V CB 2.719 33.972 31.823 -0.950 0.000 1.029 191 V HN 1.500 nan 8.190 nan 0.000 0.427 192 T N 3.045 117.419 114.554 -0.301 0.000 2.856 192 T HA 0.860 5.212 4.350 0.004 0.000 0.283 192 T C -0.530 174.031 174.700 -0.232 0.000 1.008 192 T CA -0.222 61.744 62.100 -0.225 0.000 0.997 192 T CB 1.419 70.215 68.868 -0.119 0.000 0.992 192 T HN 1.662 nan 8.240 nan 0.000 0.454 193 V N -1.319 118.465 119.914 -0.216 0.000 3.181 193 V HA 0.827 4.950 4.120 0.004 0.000 0.308 193 V C -3.275 172.766 176.094 -0.090 0.000 1.214 193 V CA -3.196 59.006 62.300 -0.163 0.000 1.053 193 V CB 1.362 33.035 31.823 -0.250 0.000 1.069 193 V HN 0.684 nan 8.190 nan 0.000 0.441 194 P HA 0.245 nan 4.420 nan 0.000 0.268 194 P C 0.882 178.176 177.300 -0.010 0.000 1.204 194 P CA 0.394 63.484 63.100 -0.016 0.000 0.768 194 P CB 1.132 32.835 31.700 0.005 0.000 0.842 195 S N 2.310 118.001 115.700 -0.014 0.000 2.387 195 S HA -0.169 4.303 4.470 0.004 0.000 0.230 195 S C 1.886 176.495 174.600 0.015 0.000 1.035 195 S CA 2.069 60.264 58.200 -0.007 0.000 1.014 195 S CB -0.721 62.475 63.200 -0.007 0.000 0.836 195 S HN 0.659 nan 8.310 nan 0.000 0.466 196 S N 0.546 116.256 115.700 0.018 0.000 2.419 196 S HA -0.040 4.432 4.470 0.004 0.000 0.233 196 S C 1.823 176.451 174.600 0.046 0.000 1.016 196 S CA 1.313 59.529 58.200 0.027 0.000 0.974 196 S CB -0.613 62.599 63.200 0.020 0.000 0.786 196 S HN 0.428 nan 8.310 nan 0.000 0.492 197 S N 1.956 117.696 115.700 0.066 0.000 2.500 197 S HA 0.170 4.642 4.470 0.004 0.000 0.239 197 S C 1.579 176.280 174.600 0.168 0.000 0.989 197 S CA 0.700 58.970 58.200 0.116 0.000 0.951 197 S CB -0.573 62.733 63.200 0.176 0.000 0.759 197 S HN 0.478 nan 8.310 nan 0.000 0.523 198 L N 0.740 122.044 121.223 0.135 0.000 2.131 198 L HA -0.087 4.255 4.340 0.004 0.000 0.210 198 L C 2.531 179.465 176.870 0.107 0.000 1.092 198 L CA 1.217 56.146 54.840 0.148 0.000 0.759 198 L CB -0.777 41.330 42.059 0.081 0.000 0.903 198 L HN 0.428 nan 8.230 nan 0.000 0.435 199 G N -1.405 107.437 108.800 0.070 0.000 2.777 199 G HA2 -0.105 3.858 3.960 0.004 0.000 0.211 199 G HA3 -0.105 3.858 3.960 0.004 0.000 0.211 199 G C 1.453 176.373 174.900 0.033 0.000 1.149 199 G CA 0.992 46.119 45.100 0.046 0.000 0.785 199 G HN 0.453 nan 8.290 nan 0.000 0.536 200 T N -3.967 110.607 114.554 0.035 0.000 2.954 200 T HA 0.287 4.639 4.350 0.004 0.000 0.252 200 T C 0.543 175.222 174.700 -0.034 0.000 0.983 200 T CA -0.082 62.021 62.100 0.006 0.000 0.941 200 T CB 0.519 69.393 68.868 0.010 0.000 1.141 200 T HN 0.096 nan 8.240 nan 0.000 0.500 201 Q N 2.189 121.953 119.800 -0.060 0.000 2.325 201 Q HA 0.536 4.878 4.340 0.004 0.000 0.270 201 Q C -1.113 174.638 176.000 -0.416 0.000 1.020 201 Q CA -0.216 55.433 55.803 -0.257 0.000 0.785 201 Q CB 1.699 30.250 28.738 -0.312 0.000 1.259 201 Q HN 0.212 nan 8.270 nan 0.000 0.452 202 T N 4.062 118.411 114.554 -0.341 0.000 2.907 202 T HA 0.358 4.711 4.350 0.004 0.000 0.298 202 T C -0.883 173.553 174.700 -0.440 0.000 1.017 202 T CA 0.261 62.222 62.100 -0.232 0.000 1.118 202 T CB 0.184 69.005 68.868 -0.078 0.000 0.948 202 T HN 0.380 nan 8.240 nan 0.000 0.531 203 Y N 2.352 122.728 120.300 0.128 0.000 2.331 203 Y HA 0.525 5.077 4.550 0.004 0.000 0.334 203 Y C 0.007 176.083 175.900 0.293 0.000 0.960 203 Y CA -1.193 57.048 58.100 0.234 0.000 1.130 203 Y CB 1.051 39.635 38.460 0.207 0.000 1.164 203 Y HN 0.344 nan 8.280 nan 0.000 0.458 204 I N 3.496 124.300 120.570 0.389 0.000 2.498 204 I HA 0.365 4.537 4.170 0.004 0.000 0.290 204 I C -0.230 175.820 176.117 -0.113 0.000 1.032 204 I CA -1.009 60.378 61.300 0.146 0.000 1.073 204 I CB 1.346 39.371 38.000 0.041 0.000 1.251 204 I HN 0.685 nan 8.210 nan 0.000 0.426 205 c N 3.505 121.804 118.600 -0.502 0.000 2.358 205 c HA 0.665 5.237 4.570 0.004 0.000 0.342 205 c C -0.131 173.660 174.090 -0.499 0.000 1.234 205 c CA -0.731 54.985 56.329 -1.022 0.000 1.969 205 c CB -0.139 41.528 42.510 -1.405 0.000 2.346 205 c HN 0.836 nan 8.230 nan 0.000 0.525 206 N N 1.736 120.169 118.700 -0.446 0.000 2.511 206 N HA 0.541 5.283 4.740 0.004 0.000 0.249 206 N C -1.045 174.322 175.510 -0.238 0.000 0.971 206 N CA -0.458 52.439 53.050 -0.256 0.000 0.938 206 N CB 1.716 40.099 38.487 -0.174 0.000 1.131 206 N HN 0.629 nan 8.380 nan 0.000 0.505 207 V N 2.092 121.886 119.914 -0.200 0.000 2.427 207 V HA 0.403 4.525 4.120 0.004 0.000 0.286 207 V C -0.246 175.771 176.094 -0.128 0.000 1.034 207 V CA -0.656 61.540 62.300 -0.173 0.000 0.893 207 V CB 1.308 33.026 31.823 -0.175 0.000 0.982 207 V HN 0.661 nan 8.190 nan 0.000 0.452 208 N N 2.340 120.972 118.700 -0.114 0.000 2.448 208 N HA 0.309 5.052 4.740 0.004 0.000 0.279 208 N C -1.188 174.282 175.510 -0.067 0.000 1.025 208 N CA -0.529 52.470 53.050 -0.085 0.000 0.898 208 N CB 1.141 39.578 38.487 -0.085 0.000 1.303 208 N HN 0.780 nan 8.380 nan 0.000 0.495 209 H N 2.734 121.705 119.070 -0.164 0.000 2.697 209 H HA 0.368 4.926 4.556 0.004 0.000 0.270 209 H C 0.650 175.909 175.328 -0.115 0.000 1.188 209 H CA -0.291 55.647 56.048 -0.183 0.000 1.322 209 H CB 0.624 30.257 29.762 -0.215 0.000 1.405 209 H HN 0.482 nan 8.280 nan 0.000 0.502 210 K N 3.404 123.622 120.400 -0.304 0.000 2.057 210 K HA -0.063 4.260 4.320 0.004 0.000 0.207 210 K C -0.931 175.484 176.600 -0.309 0.000 1.049 210 K CA 1.264 57.406 56.287 -0.242 0.000 0.931 210 K CB -0.641 31.754 32.500 -0.175 0.000 0.714 210 K HN 0.484 nan 8.250 nan 0.000 0.440 211 P HA -0.112 nan 4.420 nan 0.000 0.226 211 P C 0.650 177.826 177.300 -0.208 0.000 1.146 211 P CA 1.282 64.158 63.100 -0.374 0.000 0.773 211 P CB 0.119 31.543 31.700 -0.461 0.000 0.772 212 S N -3.640 111.962 115.700 -0.163 0.000 2.780 212 S HA 0.163 4.636 4.470 0.004 0.000 0.248 212 S C 0.569 175.191 174.600 0.036 0.000 1.036 212 S CA -0.414 57.828 58.200 0.069 0.000 1.061 212 S CB -0.731 62.651 63.200 0.305 0.000 1.037 212 S HN -0.081 nan 8.310 nan 0.000 0.584 213 N N 1.138 119.821 118.700 -0.028 0.000 2.741 213 N HA -0.117 4.625 4.740 0.004 0.000 0.250 213 N C -0.950 174.558 175.510 -0.003 0.000 1.115 213 N CA 1.413 54.448 53.050 -0.024 0.000 0.724 213 N CB -1.961 36.517 38.487 -0.014 0.000 1.090 213 N HN 0.569 nan 8.380 nan 0.000 0.558 214 T N 1.072 115.639 114.554 0.023 0.000 2.767 214 T HA 0.404 4.756 4.350 0.004 0.000 0.288 214 T C 0.499 175.191 174.700 -0.013 0.000 0.963 214 T CA -0.170 61.941 62.100 0.019 0.000 1.019 214 T CB 2.043 70.940 68.868 0.049 0.000 0.923 214 T HN 0.088 nan 8.240 nan 0.000 0.468 215 K N 2.924 123.304 120.400 -0.034 0.000 2.613 215 K HA 0.626 4.948 4.320 0.004 0.000 0.248 215 K C -1.623 174.941 176.600 -0.060 0.000 0.959 215 K CA -0.497 55.759 56.287 -0.052 0.000 0.855 215 K CB 1.317 33.788 32.500 -0.048 0.000 1.143 215 K HN 0.365 nan 8.250 nan 0.000 0.437 216 V N 2.922 122.787 119.914 -0.082 0.000 2.876 216 V HA 0.447 4.570 4.120 0.004 0.000 0.312 216 V C -1.137 174.893 176.094 -0.107 0.000 1.085 216 V CA -0.816 61.430 62.300 -0.090 0.000 0.945 216 V CB 2.303 34.061 31.823 -0.109 0.000 1.017 216 V HN 0.762 nan 8.190 nan 0.000 0.428 217 D N 2.576 122.922 120.400 -0.090 0.000 2.481 217 D HA 0.693 5.336 4.640 0.004 0.000 0.244 217 D C -0.792 175.460 176.300 -0.080 0.000 1.057 217 D CA -0.556 53.384 54.000 -0.100 0.000 0.848 217 D CB 2.209 42.967 40.800 -0.071 0.000 1.388 217 D HN 0.361 nan 8.370 nan 0.000 0.475 218 K N 0.876 121.223 120.400 -0.089 0.000 2.507 218 K HA 0.291 4.613 4.320 0.004 0.000 0.251 218 K C -1.032 175.577 176.600 0.015 0.000 0.943 218 K CA -0.715 55.554 56.287 -0.030 0.000 0.794 218 K CB 1.540 34.024 32.500 -0.027 0.000 1.188 218 K HN 0.162 nan 8.250 nan 0.000 0.428 219 K N 2.411 122.847 120.400 0.060 0.000 2.276 219 K HA 0.544 4.866 4.320 0.004 0.000 0.283 219 K C -1.039 175.660 176.600 0.164 0.000 1.044 219 K CA -0.313 56.043 56.287 0.114 0.000 0.944 219 K CB 0.834 33.388 32.500 0.089 0.000 1.012 219 K HN 0.668 nan 8.250 nan 0.000 0.472 220 A N 5.167 128.140 122.820 0.254 0.000 2.277 220 A HA 0.285 4.608 4.320 0.004 0.000 0.318 220 A C -0.897 176.821 177.584 0.223 0.000 1.339 220 A CA -0.634 51.555 52.037 0.253 0.000 0.875 220 A CB 0.254 19.464 19.000 0.350 0.000 1.158 220 A HN 0.878 nan 8.150 nan 0.000 0.514 221 E N 2.719 123.014 120.200 0.157 0.000 2.393 221 E HA 0.745 5.097 4.350 0.004 0.000 0.273 221 E C -2.948 173.709 176.600 0.096 0.000 0.918 221 E CA -2.115 54.367 56.400 0.137 0.000 0.773 221 E CB 1.113 30.882 29.700 0.115 0.000 1.275 221 E HN 0.300 nan 8.360 nan 0.000 0.451 222 P HA -0.012 nan 4.420 nan 0.000 0.275 222 P C -0.224 177.106 177.300 0.050 0.000 1.270 222 P CA -0.520 62.614 63.100 0.058 0.000 0.791 222 P CB 0.368 32.100 31.700 0.053 0.000 1.089 223 K N 0.000 120.423 120.400 0.039 0.000 2.780 223 K HA 0.000 4.322 4.320 0.004 0.000 0.191 223 K CA 0.000 56.307 56.287 0.033 0.000 0.838 223 K CB 0.000 32.516 32.500 0.027 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543