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 2a6e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N -1.056 120.166 121.223 -0.002 0.000 2.588 2 L HA 0.621 4.961 4.340 0.000 0.000 0.194 2 L C 0.911 177.779 176.870 -0.003 0.000 1.070 2 L CA 0.920 55.759 54.840 -0.002 0.000 0.852 2 L CB -0.757 41.301 42.059 -0.002 0.000 1.199 2 L HN 0.738 nan 8.230 nan 0.000 0.486 3 D N 0.397 120.794 120.400 -0.004 0.000 2.188 3 D HA -0.025 4.615 4.640 0.000 0.000 0.239 3 D C 1.812 178.107 176.300 -0.008 0.000 1.059 3 D CA 1.787 55.783 54.000 -0.006 0.000 0.931 3 D CB 0.011 40.807 40.800 -0.007 0.000 1.011 3 D HN 0.247 nan 8.370 nan 0.000 0.424 4 S N -1.053 114.641 115.700 -0.010 0.000 2.414 4 S HA 0.004 4.474 4.470 0.000 0.000 0.227 4 S C 1.731 176.324 174.600 -0.012 0.000 1.022 4 S CA 0.625 58.816 58.200 -0.014 0.000 0.958 4 S CB -0.116 63.075 63.200 -0.015 0.000 0.797 4 S HN 0.121 nan 8.310 nan 0.000 0.493 5 K N 1.357 121.752 120.400 -0.008 0.000 2.137 5 K HA 0.204 4.524 4.320 0.000 0.000 0.202 5 K C 1.823 178.422 176.600 -0.002 0.000 1.052 5 K CA 0.432 56.716 56.287 -0.005 0.000 0.961 5 K CB -0.442 32.056 32.500 -0.004 0.000 0.741 5 K HN 0.166 nan 8.250 nan 0.000 0.452 6 L N 1.485 122.707 121.223 -0.002 0.000 2.083 6 L HA -0.047 4.293 4.340 0.000 0.000 0.209 6 L C 0.675 177.546 176.870 0.002 0.000 1.083 6 L CA 1.508 56.349 54.840 0.001 0.000 0.752 6 L CB -0.404 41.655 42.059 0.001 0.000 0.899 6 L HN -0.003 nan 8.230 nan 0.000 0.433 7 K N 0.852 121.250 120.400 -0.002 0.000 2.054 7 K HA 0.316 4.636 4.320 0.000 0.000 0.242 7 K C -0.772 175.826 176.600 -0.003 0.000 1.157 7 K CA 0.288 56.572 56.287 -0.004 0.000 1.079 7 K CB -0.422 32.072 32.500 -0.011 0.000 1.331 7 K HN 0.310 nan 8.250 nan 0.000 0.317 8 A N 4.370 127.194 122.820 0.006 0.000 2.454 8 A HA 0.522 4.842 4.320 0.000 0.000 0.302 8 A C -2.677 174.923 177.584 0.025 0.000 1.079 8 A CA -1.832 50.212 52.037 0.011 0.000 0.731 8 A CB 1.017 20.023 19.000 0.011 0.000 1.299 8 A HN 0.486 nan 8.150 nan 0.000 0.413 9 P HA 0.103 nan 4.420 nan 0.000 0.253 9 P C -0.490 176.866 177.300 0.093 0.000 1.170 9 P CA 0.328 63.464 63.100 0.059 0.000 0.806 9 P CB 0.112 31.843 31.700 0.051 0.000 0.775 10 V N 6.315 126.284 119.914 0.092 0.000 2.364 10 V HA -0.002 4.118 4.120 0.000 0.000 0.252 10 V C 0.438 176.632 176.094 0.167 0.000 1.075 10 V CA -0.075 62.285 62.300 0.101 0.000 1.033 10 V CB -1.142 30.714 31.823 0.055 0.000 1.116 10 V HN 0.380 nan 8.190 nan 0.000 0.488 11 F N 6.150 126.105 119.950 0.009 0.000 2.466 11 F HA 0.430 4.957 4.527 0.000 0.000 0.363 11 F C 0.816 176.633 175.800 0.028 0.000 1.109 11 F CA -0.520 57.489 58.000 0.015 0.000 1.161 11 F CB 0.566 39.565 39.000 -0.002 0.000 1.117 11 F HN 0.553 nan 8.300 nan 0.000 0.539 12 T N 3.952 118.309 114.554 -0.328 0.000 2.855 12 T HA 0.803 5.153 4.350 0.000 0.000 0.281 12 T C -0.940 173.491 174.700 -0.449 0.000 1.007 12 T CA -0.715 61.197 62.100 -0.312 0.000 1.009 12 T CB 1.540 70.326 68.868 -0.138 0.000 0.983 12 T HN 0.315 nan 8.240 nan 0.000 0.455 13 V N 2.846 122.564 119.914 -0.326 0.000 2.823 13 V HA 0.708 4.828 4.120 0.000 0.000 0.312 13 V C -0.243 175.738 176.094 -0.190 0.000 1.072 13 V CA -1.115 61.050 62.300 -0.225 0.000 0.937 13 V CB 2.212 33.969 31.823 -0.109 0.000 1.013 13 V HN 0.948 nan 8.190 nan 0.000 0.430 14 R N 1.212 121.549 120.500 -0.272 0.000 2.539 14 R HA 0.574 4.914 4.340 0.000 0.000 0.295 14 R C -1.115 174.976 176.300 -0.348 0.000 1.138 14 R CA -0.236 55.712 56.100 -0.253 0.000 0.936 14 R CB 1.934 32.092 30.300 -0.236 0.000 1.182 14 R HN 0.764 nan 8.270 nan 0.000 0.459 15 T N 2.032 116.464 114.554 -0.204 0.000 2.879 15 T HA 0.317 4.667 4.350 0.000 0.000 0.290 15 T C -1.267 173.395 174.700 -0.062 0.000 0.993 15 T CA -0.670 61.319 62.100 -0.185 0.000 0.975 15 T CB 1.110 69.920 68.868 -0.097 0.000 0.981 15 T HN 0.277 nan 8.240 nan 0.000 0.439 16 Q N 2.940 122.732 119.800 -0.012 0.000 2.333 16 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 16 Q C 0.791 176.830 176.000 0.064 0.000 1.007 16 Q CA -0.181 55.648 55.803 0.043 0.000 0.810 16 Q CB 1.284 30.071 28.738 0.082 0.000 1.264 16 Q HN 1.227 nan 8.270 nan 0.000 0.452 17 G N 2.683 111.515 108.800 0.053 0.000 2.645 17 G HA2 -0.346 3.614 3.960 0.000 0.000 0.246 17 G HA3 -0.346 3.614 3.960 0.000 0.000 0.246 17 G C 0.116 175.055 174.900 0.066 0.000 1.322 17 G CA 0.040 45.179 45.100 0.064 0.000 0.898 17 G HN 0.659 nan 8.290 nan 0.000 0.573 18 R N -0.031 120.518 120.500 0.081 0.000 2.397 18 R HA 0.266 4.606 4.340 0.000 0.000 0.241 18 R C 1.710 178.079 176.300 0.115 0.000 0.914 18 R CA 0.638 56.789 56.100 0.084 0.000 1.071 18 R CB 0.455 30.800 30.300 0.075 0.000 1.116 18 R HN 0.446 nan 8.270 nan 0.000 0.524 19 E N 0.237 120.528 120.200 0.153 0.000 2.079 19 E HA 0.031 4.381 4.350 0.000 0.000 0.191 19 E C -0.389 176.355 176.600 0.240 0.000 0.961 19 E CA 0.792 57.345 56.400 0.254 0.000 0.823 19 E CB 0.118 30.012 29.700 0.324 0.000 0.789 19 E HN 0.158 nan 8.360 nan 0.000 0.459 20 Y N -0.370 119.890 120.300 -0.066 0.000 2.361 20 Y HA 0.586 5.136 4.550 0.000 0.000 0.332 20 Y C -0.280 175.393 175.900 -0.377 0.000 1.101 20 Y CA -0.526 57.305 58.100 -0.449 0.000 1.137 20 Y CB 1.676 39.846 38.460 -0.484 0.000 1.207 20 Y HN 0.003 nan 8.280 nan 0.000 0.463 21 G N 5.697 113.885 108.800 -1.020 0.000 2.513 21 G HA2 0.274 4.234 3.960 0.000 0.000 0.282 21 G HA3 0.274 4.234 3.960 0.000 0.000 0.282 21 G C -1.794 172.033 174.900 -1.789 0.000 1.397 21 G CA -0.776 43.639 45.100 -1.143 0.000 1.291 21 G HN 0.646 nan 8.290 nan 0.000 0.596 22 E N 0.917 120.169 120.200 -1.580 0.000 2.313 22 E HA 0.572 4.922 4.350 0.000 0.000 0.272 22 E C -1.157 174.734 176.600 -1.182 0.000 1.038 22 E CA -0.348 55.337 56.400 -1.191 0.000 0.863 22 E CB 1.728 31.009 29.700 -0.699 0.000 1.060 22 E HN 0.314 nan 8.360 nan 0.000 0.402 23 F N 0.807 120.635 119.950 -0.204 0.000 2.671 23 F HA 0.255 4.782 4.527 0.000 0.000 0.332 23 F C -0.459 175.291 175.800 -0.084 0.000 1.189 23 F CA -0.905 56.990 58.000 -0.176 0.000 0.988 23 F CB 1.120 40.105 39.000 -0.025 0.000 1.258 23 F HN 0.083 nan 8.300 nan 0.000 0.471 24 V N 4.071 123.997 119.914 0.020 0.000 2.630 24 V HA 0.685 4.805 4.120 0.000 0.000 0.305 24 V C -0.894 175.276 176.094 0.126 0.000 1.046 24 V CA -0.850 61.483 62.300 0.056 0.000 0.934 24 V CB 2.193 34.013 31.823 -0.005 0.000 1.003 24 V HN 0.576 nan 8.190 nan 0.000 0.451 25 L N 3.905 125.222 121.223 0.156 0.000 2.676 25 L HA 0.645 4.985 4.340 0.000 0.000 0.262 25 L C -0.867 176.072 176.870 0.116 0.000 0.965 25 L CA 0.222 55.178 54.840 0.194 0.000 0.920 25 L CB 1.297 43.523 42.059 0.277 0.000 1.260 25 L HN 0.906 nan 8.230 nan 0.000 0.422 26 E N 5.339 125.592 120.200 0.087 0.000 2.433 26 E HA 0.648 4.998 4.350 0.000 0.000 0.278 26 E C -3.143 173.482 176.600 0.041 0.000 0.976 26 E CA -1.987 54.446 56.400 0.056 0.000 0.793 26 E CB 2.601 32.328 29.700 0.045 0.000 1.311 26 E HN 0.234 nan 8.360 nan 0.000 0.460 27 P HA 0.462 nan 4.420 nan 0.000 0.276 27 P C -0.747 176.553 177.300 -0.001 0.000 1.252 27 P CA -0.400 62.704 63.100 0.007 0.000 0.802 27 P CB 0.622 32.316 31.700 -0.010 0.000 1.035 28 L N -0.148 121.065 121.223 -0.017 0.000 2.393 28 L HA 0.438 4.778 4.340 0.000 0.000 0.260 28 L C 0.822 177.599 176.870 -0.155 0.000 1.002 28 L CA -1.079 53.734 54.840 -0.045 0.000 0.818 28 L CB 1.647 43.739 42.059 0.054 0.000 1.369 28 L HN 0.294 nan 8.230 nan 0.000 0.412 29 E N 0.908 120.866 120.200 -0.403 0.000 4.521 29 E HA 0.036 4.387 4.350 0.000 0.000 0.562 29 E C -0.110 176.289 176.600 -0.334 0.000 1.127 29 E CA -0.035 56.063 56.400 -0.504 0.000 3.733 29 E CB 0.244 29.410 29.700 -0.890 0.000 1.950 29 E HN 0.355 nan 8.360 nan 0.000 0.434 30 R N -0.509 119.805 120.500 -0.310 0.000 2.221 30 R HA 0.311 4.651 4.340 0.000 0.000 0.327 30 R C 0.198 176.626 176.300 0.213 0.000 1.033 30 R CA 0.851 56.933 56.100 -0.030 0.000 0.887 30 R CB 0.265 30.562 30.300 -0.006 0.000 1.057 30 R HN 0.586 nan 8.270 nan 0.000 0.455 31 G N 4.039 112.962 108.800 0.205 0.000 2.323 31 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 31 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 31 G C -0.127 175.002 174.900 0.382 0.000 1.040 31 G CA 0.451 45.696 45.100 0.240 0.000 0.942 31 G HN 0.578 nan 8.290 nan 0.000 0.506 32 F N -0.119 119.823 119.950 -0.013 0.000 2.653 32 F HA 0.273 4.800 4.527 0.000 0.000 0.288 32 F C 2.571 178.338 175.800 -0.054 0.000 1.121 32 F CA 0.611 58.593 58.000 -0.030 0.000 1.384 32 F CB -0.575 38.412 39.000 -0.023 0.000 1.115 32 F HN 0.224 nan 8.300 nan 0.000 0.599 33 G N 0.304 109.194 108.800 0.150 0.000 2.469 33 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 33 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 33 G C 1.761 176.597 174.900 -0.106 0.000 1.136 33 G CA 1.536 46.658 45.100 0.036 0.000 0.759 33 G HN 0.228 nan 8.290 nan 0.000 0.562 34 V N 0.895 120.772 119.914 -0.062 0.000 2.323 34 V HA -0.150 3.970 4.120 0.000 0.000 0.244 34 V C 3.095 179.056 176.094 -0.221 0.000 1.041 34 V CA 2.242 64.457 62.300 -0.141 0.000 1.025 34 V CB -1.129 30.705 31.823 0.018 0.000 0.656 34 V HN 0.379 nan 8.190 nan 0.000 0.451 35 T N 0.344 114.798 114.554 -0.167 0.000 2.849 35 T HA -0.138 4.212 4.350 0.000 0.000 0.270 35 T C 1.768 176.327 174.700 -0.234 0.000 1.066 35 T CA 1.513 63.476 62.100 -0.227 0.000 1.130 35 T CB -0.175 68.459 68.868 -0.389 0.000 0.864 35 T HN 0.274 nan 8.240 nan 0.000 0.481 36 L N -0.103 120.981 121.223 -0.231 0.000 2.185 36 L HA 0.221 4.561 4.340 0.000 0.000 0.198 36 L C 3.068 179.759 176.870 -0.299 0.000 1.079 36 L CA 0.903 55.617 54.840 -0.211 0.000 0.780 36 L CB -1.026 40.951 42.059 -0.136 0.000 0.955 36 L HN 0.317 nan 8.230 nan 0.000 0.462 37 G N 0.123 108.631 108.800 -0.485 0.000 2.513 37 G HA2 -0.388 3.572 3.960 0.000 0.000 0.219 37 G HA3 -0.388 3.572 3.960 0.000 0.000 0.219 37 G C 1.265 175.677 174.900 -0.814 0.000 1.160 37 G CA 1.439 46.056 45.100 -0.805 0.000 0.767 37 G HN 0.452 nan 8.290 nan 0.000 0.571 38 N N 0.774 118.972 118.700 -0.837 0.000 2.025 38 N HA -0.096 4.644 4.740 0.000 0.000 0.194 38 N C -0.250 175.237 175.510 -0.039 0.000 1.044 38 N CA 1.402 54.340 53.050 -0.186 0.000 0.851 38 N CB -0.213 38.236 38.487 -0.063 0.000 1.036 38 N HN 0.199 nan 8.380 nan 0.000 0.422 39 P HA -0.129 nan 4.420 nan 0.000 0.214 39 P C 1.396 178.672 177.300 -0.040 0.000 1.163 39 P CA 1.163 64.229 63.100 -0.056 0.000 0.883 39 P CB -0.076 31.576 31.700 -0.081 0.000 0.788 40 L N -0.730 120.456 121.223 -0.062 0.000 2.051 40 L HA -0.244 4.096 4.340 0.000 0.000 0.214 40 L C 2.822 179.712 176.870 0.033 0.000 1.076 40 L CA 1.804 56.625 54.840 -0.031 0.000 0.758 40 L CB -0.938 41.096 42.059 -0.042 0.000 0.890 40 L HN -0.066 nan 8.230 nan 0.000 0.433 41 R N 0.757 121.310 120.500 0.088 0.000 2.082 41 R HA -0.184 4.156 4.340 0.000 0.000 0.234 41 R C 2.480 178.847 176.300 0.111 0.000 1.136 41 R CA 1.742 57.943 56.100 0.168 0.000 0.935 41 R CB -0.248 30.249 30.300 0.327 0.000 0.842 41 R HN 0.279 nan 8.270 nan 0.000 0.430 42 R N 0.015 120.568 120.500 0.088 0.000 2.117 42 R HA -0.130 4.210 4.340 0.000 0.000 0.243 42 R C 2.265 178.585 176.300 0.033 0.000 1.143 42 R CA 1.480 57.615 56.100 0.059 0.000 0.968 42 R CB -0.284 30.041 30.300 0.040 0.000 0.863 42 R HN 0.305 nan 8.270 nan 0.000 0.444 43 I N 0.803 121.380 120.570 0.011 0.000 2.235 43 I HA -0.178 3.992 4.170 0.000 0.000 0.241 43 I C 2.324 178.452 176.117 0.019 0.000 1.085 43 I CA 1.101 62.394 61.300 -0.011 0.000 1.378 43 I CB -1.167 36.806 38.000 -0.046 0.000 1.076 43 I HN 0.142 nan 8.210 nan 0.000 0.415 44 L N -0.025 121.220 121.223 0.038 0.000 2.270 44 L HA -0.237 4.104 4.340 0.000 0.000 0.217 44 L C 2.371 179.286 176.870 0.075 0.000 1.107 44 L CA 1.239 56.116 54.840 0.060 0.000 0.772 44 L CB -0.304 41.809 42.059 0.089 0.000 0.902 44 L HN 0.252 nan 8.230 nan 0.000 0.439 45 L N -2.989 118.279 121.223 0.075 0.000 2.349 45 L HA 0.029 4.369 4.340 0.000 0.000 0.200 45 L C 2.391 179.313 176.870 0.087 0.000 1.064 45 L CA 0.341 55.232 54.840 0.086 0.000 0.821 45 L CB -0.197 41.913 42.059 0.085 0.000 1.027 45 L HN -0.017 nan 8.230 nan 0.000 0.476 46 S N -0.520 115.223 115.700 0.072 0.000 2.371 46 S HA -0.054 4.416 4.470 0.000 0.000 0.219 46 S C 2.155 176.785 174.600 0.051 0.000 1.040 46 S CA 1.104 59.348 58.200 0.074 0.000 0.958 46 S CB 0.120 63.355 63.200 0.058 0.000 0.860 46 S HN 0.238 nan 8.310 nan 0.000 0.487 47 S N 1.816 117.530 115.700 0.023 0.000 2.345 47 S HA 0.092 4.562 4.470 0.000 0.000 0.220 47 S C 0.925 175.527 174.600 0.003 0.000 1.031 47 S CA 0.616 58.817 58.200 0.001 0.000 0.996 47 S CB -0.475 62.711 63.200 -0.024 0.000 0.882 47 S HN 0.399 nan 8.310 nan 0.000 0.445 48 I N 4.648 125.227 120.570 0.015 0.000 3.115 48 I HA 0.006 4.177 4.170 0.000 0.000 0.298 48 I C -2.333 173.791 176.117 0.013 0.000 1.162 48 I CA -1.411 59.898 61.300 0.014 0.000 1.648 48 I CB -0.521 37.498 38.000 0.031 0.000 1.551 48 I HN 0.098 nan 8.210 nan 0.000 0.764 49 P HA 0.070 nan 4.420 nan 0.000 0.267 49 P C 0.308 177.589 177.300 -0.032 0.000 1.201 49 P CA 0.119 63.179 63.100 -0.066 0.000 0.775 49 P CB 0.812 32.444 31.700 -0.114 0.000 0.854 50 G N -0.154 108.643 108.800 -0.006 0.000 2.976 50 G HA2 0.695 4.655 3.960 0.000 0.000 0.276 50 G HA3 0.695 4.655 3.960 0.000 0.000 0.276 50 G C -1.284 173.725 174.900 0.182 0.000 1.207 50 G CA -0.281 44.864 45.100 0.075 0.000 0.803 50 G HN 0.709 nan 8.290 nan 0.000 0.572 51 T N -2.948 111.719 114.554 0.188 0.000 2.909 51 T HA 0.850 5.200 4.350 0.000 0.000 0.299 51 T C -0.684 174.023 174.700 0.012 0.000 1.073 51 T CA 0.184 62.369 62.100 0.141 0.000 0.999 51 T CB 1.803 70.522 68.868 -0.248 0.000 1.098 51 T HN 2.158 nan 8.240 nan 0.000 0.477 52 A N 1.957 124.696 122.820 -0.135 0.000 2.594 52 A HA 0.637 4.957 4.320 0.000 0.000 0.296 52 A C -0.668 176.768 177.584 -0.247 0.000 1.061 52 A CA -0.845 51.007 52.037 -0.310 0.000 0.689 52 A CB 1.393 20.014 19.000 -0.632 0.000 1.280 52 A HN 1.099 nan 8.150 nan 0.000 0.406 53 V N 2.386 122.203 119.914 -0.162 0.000 2.458 53 V HA 0.125 4.245 4.120 0.000 0.000 0.287 53 V C 1.203 177.218 176.094 -0.132 0.000 1.009 53 V CA 1.350 63.590 62.300 -0.101 0.000 1.091 53 V CB 0.359 32.146 31.823 -0.061 0.000 0.960 53 V HN 0.996 nan 8.190 nan 0.000 0.476 54 T N 2.666 117.150 114.554 -0.116 0.000 3.037 54 T HA 0.139 4.489 4.350 0.000 0.000 0.251 54 T C 0.603 175.274 174.700 -0.048 0.000 1.079 54 T CA 0.523 62.507 62.100 -0.192 0.000 1.067 54 T CB 0.246 68.965 68.868 -0.248 0.000 0.948 54 T HN 0.603 nan 8.240 nan 0.000 0.496 55 S N -0.215 115.501 115.700 0.028 0.000 2.552 55 S HA 0.634 5.104 4.470 0.000 0.000 0.272 55 S C -1.553 173.112 174.600 0.108 0.000 1.150 55 S CA -0.731 57.529 58.200 0.100 0.000 0.849 55 S CB 2.015 65.286 63.200 0.118 0.000 1.113 55 S HN 0.022 nan 8.310 nan 0.000 0.458 56 V N 2.272 122.271 119.914 0.141 0.000 2.925 56 V HA 0.617 4.737 4.120 0.000 0.000 0.311 56 V C -1.830 174.410 176.094 0.244 0.000 1.104 56 V CA -0.700 61.701 62.300 0.168 0.000 0.954 56 V CB 2.003 33.906 31.823 0.133 0.000 1.022 56 V HN 0.888 nan 8.190 nan 0.000 0.427 57 Y N 4.026 124.371 120.300 0.075 0.000 2.344 57 Y HA 0.616 5.166 4.550 0.000 0.000 0.328 57 Y C -0.770 175.163 175.900 0.054 0.000 1.067 57 Y CA -0.919 57.217 58.100 0.059 0.000 1.247 57 Y CB 0.980 39.471 38.460 0.052 0.000 1.113 57 Y HN 0.485 nan 8.280 nan 0.000 0.465 58 I N 5.142 125.574 120.570 -0.230 0.000 2.472 58 I HA 0.151 4.321 4.170 0.000 0.000 0.290 58 I C 1.177 176.987 176.117 -0.510 0.000 1.016 58 I CA -0.122 61.038 61.300 -0.233 0.000 1.348 58 I CB 1.410 39.330 38.000 -0.133 0.000 1.417 58 I HN 0.661 nan 8.210 nan 0.000 0.521 59 E N 3.277 123.280 120.200 -0.327 0.000 2.047 59 E HA -0.160 4.190 4.350 0.000 0.000 0.191 59 E C 1.038 177.470 176.600 -0.279 0.000 0.987 59 E CA 1.463 57.662 56.400 -0.334 0.000 0.799 59 E CB 0.095 29.736 29.700 -0.099 0.000 0.752 59 E HN 0.524 nan 8.360 nan 0.000 0.449 60 D N 0.342 120.634 120.400 -0.180 0.000 2.323 60 D HA 0.001 4.641 4.640 0.000 0.000 0.209 60 D C 0.468 176.679 176.300 -0.148 0.000 0.973 60 D CA 0.121 54.042 54.000 -0.131 0.000 0.874 60 D CB 0.394 41.145 40.800 -0.083 0.000 0.930 60 D HN -0.047 nan 8.370 nan 0.000 0.521 61 V N 1.667 121.471 119.914 -0.183 0.000 2.583 61 V HA 0.046 4.166 4.120 0.000 0.000 0.287 61 V C 1.240 177.229 176.094 -0.175 0.000 1.051 61 V CA -0.107 62.103 62.300 -0.151 0.000 1.010 61 V CB 1.590 33.349 31.823 -0.108 0.000 0.988 61 V HN -0.115 nan 8.190 nan 0.000 0.478 62 L N 3.441 124.565 121.223 -0.164 0.000 2.435 62 L HA 0.326 4.666 4.340 0.000 0.000 0.195 62 L C 0.800 177.627 176.870 -0.072 0.000 1.072 62 L CA 0.826 55.560 54.840 -0.176 0.000 0.833 62 L CB -0.459 41.392 42.059 -0.347 0.000 1.081 62 L HN 0.602 nan 8.230 nan 0.000 0.485 63 H N -0.468 118.619 119.070 0.029 0.000 2.615 63 H HA 0.241 4.797 4.556 0.000 0.000 0.346 63 H C 0.380 175.740 175.328 0.054 0.000 1.200 63 H CA -0.617 55.453 56.048 0.038 0.000 1.264 63 H CB 1.159 30.951 29.762 0.050 0.000 1.699 63 H HN 0.076 nan 8.280 nan 0.000 0.567 64 E N 1.174 121.486 120.200 0.186 0.000 2.274 64 E HA -0.072 4.278 4.350 0.000 0.000 0.194 64 E C 0.276 177.031 176.600 0.260 0.000 0.996 64 E CA 0.486 56.968 56.400 0.137 0.000 0.840 64 E CB 0.125 29.846 29.700 0.035 0.000 0.772 64 E HN 0.525 nan 8.360 nan 0.000 0.491 65 F N 1.370 121.371 119.950 0.085 0.000 2.663 65 F HA 0.145 4.672 4.527 0.000 0.000 0.299 65 F C 0.334 176.167 175.800 0.054 0.000 1.143 65 F CA -0.909 57.126 58.000 0.059 0.000 1.387 65 F CB 0.571 39.602 39.000 0.052 0.000 1.019 65 F HN -0.071 nan 8.300 nan 0.000 0.523 66 S N -0.477 115.351 115.700 0.212 0.000 2.713 66 S HA 0.334 4.804 4.470 0.000 0.000 0.283 66 S C -0.013 174.614 174.600 0.046 0.000 1.161 66 S CA -0.487 57.771 58.200 0.096 0.000 0.999 66 S CB 2.035 65.268 63.200 0.055 0.000 1.039 66 S HN 0.103 nan 8.310 nan 0.000 0.548 67 T N 1.279 115.840 114.554 0.011 0.000 2.861 67 T HA 0.603 4.953 4.350 0.000 0.000 0.287 67 T C -0.793 173.901 174.700 -0.010 0.000 1.003 67 T CA -0.848 61.250 62.100 -0.004 0.000 0.977 67 T CB 0.009 68.865 68.868 -0.020 0.000 0.996 67 T HN 0.492 nan 8.240 nan 0.000 0.448 68 I N 4.101 124.665 120.570 -0.011 0.000 2.331 68 I HA 0.492 4.662 4.170 0.000 0.000 0.292 68 I C -2.471 173.636 176.117 -0.017 0.000 0.998 68 I CA -2.816 58.474 61.300 -0.017 0.000 1.267 68 I CB 1.002 38.991 38.000 -0.018 0.000 1.386 68 I HN 0.364 nan 8.210 nan 0.000 0.476 69 P HA 0.089 nan 4.420 nan 0.000 0.267 69 P C 1.006 178.296 177.300 -0.016 0.000 1.200 69 P CA 0.606 63.696 63.100 -0.017 0.000 0.772 69 P CB 0.684 32.373 31.700 -0.018 0.000 0.855 70 G N 0.547 109.338 108.800 -0.014 0.000 2.196 70 G HA2 -0.224 3.736 3.960 0.000 0.000 0.268 70 G HA3 -0.224 3.736 3.960 0.000 0.000 0.268 70 G C -0.048 174.846 174.900 -0.011 0.000 0.975 70 G CA 0.205 45.298 45.100 -0.012 0.000 0.648 70 G HN 0.533 nan 8.290 nan 0.000 0.538 71 V N 1.471 121.379 119.914 -0.011 0.000 2.350 71 V HA 0.385 4.505 4.120 0.000 0.000 0.285 71 V C 1.452 177.540 176.094 -0.011 0.000 1.014 71 V CA 0.034 62.329 62.300 -0.008 0.000 0.831 71 V CB 1.435 33.255 31.823 -0.005 0.000 1.000 71 V HN 0.369 nan 8.190 nan 0.000 0.433 72 K N 3.403 123.793 120.400 -0.015 0.000 2.001 72 K HA -0.132 4.188 4.320 0.000 0.000 0.214 72 K C 0.801 177.390 176.600 -0.019 0.000 1.050 72 K CA 1.405 57.680 56.287 -0.021 0.000 0.934 72 K CB 0.219 32.700 32.500 -0.031 0.000 0.718 72 K HN 0.758 nan 8.250 nan 0.000 0.443 73 E N 1.886 122.078 120.200 -0.014 0.000 2.418 73 E HA -0.025 4.325 4.350 0.000 0.000 0.261 73 E C -0.514 176.088 176.600 0.003 0.000 1.070 73 E CA 0.095 56.492 56.400 -0.004 0.000 0.931 73 E CB 0.476 30.180 29.700 0.007 0.000 0.954 73 E HN 0.286 nan 8.360 nan 0.000 0.439 74 D N 0.053 120.457 120.400 0.007 0.000 2.277 74 D HA 0.116 4.756 4.640 0.000 0.000 0.250 74 D C 1.071 177.395 176.300 0.040 0.000 1.032 74 D CA -0.631 53.378 54.000 0.014 0.000 0.947 74 D CB 1.347 42.148 40.800 0.001 0.000 1.159 74 D HN 0.060 nan 8.370 nan 0.000 0.460 75 V N 1.974 121.921 119.914 0.055 0.000 2.278 75 V HA -0.268 3.852 4.120 0.000 0.000 0.251 75 V C 2.200 178.349 176.094 0.093 0.000 1.062 75 V CA 1.796 64.140 62.300 0.074 0.000 1.038 75 V CB -0.514 31.363 31.823 0.090 0.000 0.646 75 V HN 0.584 nan 8.190 nan 0.000 0.447 76 V N 0.561 120.550 119.914 0.125 0.000 2.490 76 V HA -0.235 3.885 4.120 0.000 0.000 0.250 76 V C 2.503 178.651 176.094 0.091 0.000 1.061 76 V CA 2.132 64.513 62.300 0.136 0.000 1.064 76 V CB -0.797 31.154 31.823 0.213 0.000 0.670 76 V HN 0.786 nan 8.190 nan 0.000 0.461 77 E N 1.124 121.365 120.200 0.068 0.000 2.112 77 E HA -0.133 4.217 4.350 0.000 0.000 0.190 77 E C 1.859 178.491 176.600 0.052 0.000 0.979 77 E CA 1.504 57.934 56.400 0.049 0.000 0.814 77 E CB -0.469 29.249 29.700 0.030 0.000 0.762 77 E HN 0.586 nan 8.360 nan 0.000 0.460 78 I N 1.570 122.175 120.570 0.058 0.000 2.233 78 I HA -0.131 4.039 4.170 0.000 0.000 0.243 78 I C 2.622 178.781 176.117 0.071 0.000 1.093 78 I CA 1.260 62.600 61.300 0.067 0.000 1.380 78 I CB -0.678 37.363 38.000 0.068 0.000 1.067 78 I HN 0.204 nan 8.210 nan 0.000 0.413 79 I N -0.759 119.854 120.570 0.071 0.000 2.530 79 I HA -0.251 3.919 4.170 0.000 0.000 0.257 79 I C 2.325 178.475 176.117 0.055 0.000 1.179 79 I CA 1.523 62.863 61.300 0.067 0.000 1.440 79 I CB -0.356 37.686 38.000 0.070 0.000 1.087 79 I HN 0.155 nan 8.210 nan 0.000 0.440 80 L N 1.450 122.706 121.223 0.055 0.000 2.095 80 L HA -0.046 4.294 4.340 0.000 0.000 0.204 80 L C 2.250 179.143 176.870 0.039 0.000 1.080 80 L CA 1.764 56.632 54.840 0.046 0.000 0.759 80 L CB -0.975 41.111 42.059 0.046 0.000 0.914 80 L HN 0.275 nan 8.230 nan 0.000 0.439 81 N N -1.233 117.496 118.700 0.047 0.000 2.309 81 N HA -0.137 4.603 4.740 0.000 0.000 0.182 81 N C 1.828 177.363 175.510 0.043 0.000 1.018 81 N CA 0.608 53.688 53.050 0.050 0.000 0.876 81 N CB -0.021 38.508 38.487 0.070 0.000 0.972 81 N HN 0.235 nan 8.380 nan 0.000 0.434 82 L N 0.564 121.812 121.223 0.042 0.000 2.141 82 L HA -0.088 4.252 4.340 0.000 0.000 0.209 82 L C 1.972 178.838 176.870 -0.007 0.000 1.094 82 L CA 0.886 55.738 54.840 0.021 0.000 0.763 82 L CB -0.130 41.948 42.059 0.032 0.000 0.908 82 L HN 0.156 nan 8.230 nan 0.000 0.437 83 K N -0.312 120.088 120.400 0.000 0.000 2.280 83 K HA -0.225 4.095 4.320 0.000 0.000 0.202 83 K C 1.805 178.395 176.600 -0.017 0.000 1.047 83 K CA 1.019 57.297 56.287 -0.016 0.000 0.942 83 K CB -0.005 32.499 32.500 0.006 0.000 0.739 83 K HN 0.156 nan 8.250 nan 0.000 0.457 84 E N 0.984 121.183 120.200 -0.003 0.000 2.285 84 E HA -0.059 4.291 4.350 0.000 0.000 0.194 84 E C -0.031 176.564 176.600 -0.008 0.000 0.997 84 E CA 0.123 56.522 56.400 -0.001 0.000 0.845 84 E CB 0.063 29.770 29.700 0.012 0.000 0.782 84 E HN -0.024 nan 8.360 nan 0.000 0.491 85 L N 0.965 122.177 121.223 -0.018 0.000 2.410 85 L HA 0.171 4.511 4.340 0.000 0.000 0.273 85 L C -0.648 176.198 176.870 -0.040 0.000 1.144 85 L CA 0.083 54.904 54.840 -0.032 0.000 0.863 85 L CB 1.194 43.216 42.059 -0.063 0.000 1.140 85 L HN -0.086 nan 8.230 nan 0.000 0.463 86 V N 7.236 127.133 119.914 -0.028 0.000 2.357 86 V HA 0.621 4.741 4.120 0.000 0.000 0.284 86 V C -0.378 175.700 176.094 -0.027 0.000 1.018 86 V CA -0.372 61.911 62.300 -0.028 0.000 0.841 86 V CB 1.635 33.453 31.823 -0.009 0.000 0.991 86 V HN 0.654 nan 8.190 nan 0.000 0.437 87 V N 4.621 124.506 119.914 -0.047 0.000 3.096 87 V HA 0.810 4.930 4.120 0.000 0.000 0.319 87 V C -0.216 175.817 176.094 -0.102 0.000 1.103 87 V CA -1.064 61.224 62.300 -0.019 0.000 1.016 87 V CB 1.953 33.825 31.823 0.080 0.000 1.090 87 V HN 0.849 nan 8.190 nan 0.000 0.449 88 R N 1.214 121.702 120.500 -0.021 0.000 2.569 88 R HA 0.449 4.789 4.340 0.000 0.000 0.293 88 R C -2.185 174.203 176.300 0.147 0.000 1.186 88 R CA -0.275 55.788 56.100 -0.062 0.000 0.956 88 R CB 1.322 31.622 30.300 0.000 0.000 1.196 88 R HN 0.700 nan 8.270 nan 0.000 0.444 89 F N 3.100 123.060 119.950 0.017 0.000 2.399 89 F HA 0.314 4.841 4.527 0.000 0.000 0.328 89 F C 1.432 177.239 175.800 0.011 0.000 1.084 89 F CA -1.404 56.604 58.000 0.013 0.000 1.053 89 F CB 0.472 39.479 39.000 0.011 0.000 1.209 89 F HN 0.373 nan 8.300 nan 0.000 0.502 90 L N 1.434 122.783 121.223 0.211 0.000 2.375 90 L HA 0.250 4.590 4.340 0.000 0.000 0.215 90 L C -0.268 176.656 176.870 0.090 0.000 1.108 90 L CA 0.988 55.895 54.840 0.112 0.000 0.830 90 L CB -0.724 41.383 42.059 0.079 0.000 0.959 90 L HN 0.811 nan 8.230 nan 0.000 0.457 91 N N -3.953 114.811 118.700 0.107 0.000 2.396 91 N HA 0.435 5.175 4.740 0.000 0.000 0.275 91 N C -2.500 173.057 175.510 0.079 0.000 1.218 91 N CA -1.704 51.388 53.050 0.070 0.000 0.812 91 N CB 0.577 39.091 38.487 0.045 0.000 1.592 91 N HN -0.398 nan 8.380 nan 0.000 0.480 92 P HA -0.219 nan 4.420 nan 0.000 0.218 92 P C 0.756 178.083 177.300 0.045 0.000 1.152 92 P CA 1.674 64.800 63.100 0.044 0.000 0.857 92 P CB 0.102 31.815 31.700 0.021 0.000 0.787 93 S N -1.175 114.545 115.700 0.033 0.000 2.441 93 S HA -0.141 4.330 4.470 0.000 0.000 0.242 93 S C 0.769 175.378 174.600 0.014 0.000 1.018 93 S CA 0.913 59.123 58.200 0.017 0.000 0.988 93 S CB -0.863 62.341 63.200 0.007 0.000 0.778 93 S HN 0.131 nan 8.310 nan 0.000 0.498 94 L N 1.534 122.783 121.223 0.043 0.000 2.314 94 L HA 0.369 4.709 4.340 0.000 0.000 0.275 94 L C 0.926 177.890 176.870 0.156 0.000 1.068 94 L CA -0.139 54.719 54.840 0.030 0.000 0.894 94 L CB 0.945 42.997 42.059 -0.011 0.000 1.275 94 L HN -0.062 nan 8.230 nan 0.000 0.432 95 Q N 0.452 120.308 119.800 0.093 0.000 2.287 95 Q HA 0.097 4.437 4.340 0.000 0.000 0.201 95 Q C 0.651 176.748 176.000 0.162 0.000 0.946 95 Q CA 0.632 56.505 55.803 0.118 0.000 0.868 95 Q CB 0.821 29.590 28.738 0.052 0.000 0.967 95 Q HN 0.561 nan 8.270 nan 0.000 0.516 96 T N 0.036 114.641 114.554 0.086 0.000 2.930 96 T HA 0.541 4.891 4.350 0.000 0.000 0.313 96 T C -1.349 173.341 174.700 -0.017 0.000 1.019 96 T CA -0.654 61.495 62.100 0.083 0.000 1.004 96 T CB 0.730 69.631 68.868 0.055 0.000 0.987 96 T HN -0.109 nan 8.240 nan 0.000 0.456 97 V N 5.332 125.204 119.914 -0.070 0.000 2.398 97 V HA 0.474 4.594 4.120 0.000 0.000 0.286 97 V C 0.585 176.637 176.094 -0.071 0.000 1.026 97 V CA -0.685 61.485 62.300 -0.217 0.000 0.868 97 V CB 1.768 33.174 31.823 -0.696 0.000 0.982 97 V HN 0.973 nan 8.190 nan 0.000 0.443 98 T N 6.787 121.315 114.554 -0.044 0.000 2.738 98 T HA 0.377 4.727 4.350 0.000 0.000 0.298 98 T C -0.294 174.432 174.700 0.045 0.000 0.962 98 T CA -0.268 61.843 62.100 0.017 0.000 0.972 98 T CB 0.452 69.337 68.868 0.029 0.000 0.928 98 T HN 0.212 nan 8.240 nan 0.000 0.474 99 L N 4.916 126.182 121.223 0.073 0.000 2.326 99 L HA 0.542 4.882 4.340 0.000 0.000 0.278 99 L C -0.245 176.889 176.870 0.441 0.000 1.092 99 L CA -0.322 54.621 54.840 0.172 0.000 0.810 99 L CB 0.813 42.838 42.059 -0.057 0.000 1.153 99 L HN 0.590 nan 8.230 nan 0.000 0.439 100 L N 5.383 126.869 121.223 0.438 0.000 2.334 100 L HA 0.648 4.988 4.340 0.000 0.000 0.276 100 L C -0.572 176.252 176.870 -0.077 0.000 1.014 100 L CA -0.581 54.404 54.840 0.242 0.000 0.815 100 L CB 2.341 44.463 42.059 0.106 0.000 1.268 100 L HN 0.413 nan 8.230 nan 0.000 0.428 101 L N 3.054 124.027 121.223 -0.416 0.000 2.565 101 L HA 0.480 4.820 4.340 0.000 0.000 0.261 101 L C -1.526 175.117 176.870 -0.378 0.000 0.932 101 L CA -0.466 53.943 54.840 -0.719 0.000 0.878 101 L CB 2.441 43.387 42.059 -1.854 0.000 1.333 101 L HN 0.683 nan 8.230 nan 0.000 0.409 102 K N 3.777 124.027 120.400 -0.249 0.000 2.565 102 K HA 0.816 5.136 4.320 0.000 0.000 0.249 102 K C -1.745 174.784 176.600 -0.118 0.000 0.958 102 K CA -0.307 55.893 56.287 -0.144 0.000 0.806 102 K CB 2.175 34.624 32.500 -0.086 0.000 1.194 102 K HN 0.677 nan 8.250 nan 0.000 0.434 103 A N 3.754 126.517 122.820 -0.095 0.000 2.449 103 A HA 0.665 4.986 4.320 0.000 0.000 0.302 103 A C -1.470 176.088 177.584 -0.042 0.000 1.048 103 A CA -0.694 51.304 52.037 -0.065 0.000 0.708 103 A CB 1.635 20.596 19.000 -0.065 0.000 1.274 103 A HN 0.738 nan 8.150 nan 0.000 0.410 104 E N -0.064 120.118 120.200 -0.030 0.000 2.359 104 E HA 0.689 5.040 4.350 0.000 0.000 0.266 104 E C 0.521 177.112 176.600 -0.014 0.000 0.920 104 E CA 0.523 56.910 56.400 -0.022 0.000 0.788 104 E CB 1.885 31.573 29.700 -0.020 0.000 1.279 104 E HN 1.865 nan 8.360 nan 0.000 0.438 105 G N 1.594 110.387 108.800 -0.011 0.000 2.641 105 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 105 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 105 G C -1.956 172.942 174.900 -0.003 0.000 1.315 105 G CA -0.573 44.523 45.100 -0.007 0.000 0.907 105 G HN 0.541 nan 8.290 nan 0.000 0.572 106 P HA 0.093 nan 4.420 nan 0.000 0.314 106 P C 0.197 177.503 177.300 0.010 0.000 1.521 106 P CA 1.387 64.489 63.100 0.004 0.000 0.754 106 P CB -0.390 31.311 31.700 0.003 0.000 1.692 107 K N 0.340 120.747 120.400 0.012 0.000 2.267 107 K HA 0.303 4.623 4.320 0.000 0.000 0.246 107 K C -0.586 176.038 176.600 0.039 0.000 0.954 107 K CA -0.766 55.533 56.287 0.020 0.000 0.824 107 K CB 1.664 34.169 32.500 0.008 0.000 1.167 107 K HN -0.088 nan 8.250 nan 0.000 0.431 108 E N 1.845 122.083 120.200 0.064 0.000 2.289 108 E HA 0.159 4.509 4.350 0.000 0.000 0.278 108 E C -0.801 175.853 176.600 0.090 0.000 1.032 108 E CA -0.767 55.712 56.400 0.132 0.000 0.854 108 E CB 1.684 31.509 29.700 0.208 0.000 1.046 108 E HN 0.249 nan 8.360 nan 0.000 0.409 109 V N 4.299 124.281 119.914 0.113 0.000 2.348 109 V HA 0.201 4.321 4.120 0.000 0.000 0.270 109 V C 0.054 176.181 176.094 0.055 0.000 1.037 109 V CA -0.478 61.858 62.300 0.060 0.000 0.872 109 V CB 0.482 32.334 31.823 0.048 0.000 1.002 109 V HN 0.584 nan 8.190 nan 0.000 0.464 110 K N 2.721 123.116 120.400 -0.009 0.000 2.258 110 K HA 0.735 5.055 4.320 0.000 0.000 0.236 110 K C 1.224 177.876 176.600 0.087 0.000 1.008 110 K CA -0.279 55.984 56.287 -0.041 0.000 0.869 110 K CB 1.641 34.055 32.500 -0.143 0.000 1.171 110 K HN 0.518 nan 8.250 nan 0.000 0.447 111 A N 1.265 124.151 122.820 0.109 0.000 2.019 111 A HA -0.174 4.146 4.320 0.000 0.000 0.219 111 A C 1.914 179.629 177.584 0.218 0.000 1.164 111 A CA 1.474 53.635 52.037 0.208 0.000 0.644 111 A CB -0.635 18.418 19.000 0.088 0.000 0.805 111 A HN 0.801 nan 8.150 nan 0.000 0.449 112 R N -0.071 120.498 120.500 0.114 0.000 2.193 112 R HA -0.147 4.193 4.340 0.000 0.000 0.229 112 R C 0.199 176.564 176.300 0.109 0.000 1.110 112 R CA 1.798 57.954 56.100 0.095 0.000 0.988 112 R CB -0.682 29.644 30.300 0.044 0.000 0.871 112 R HN 0.309 nan 8.270 nan 0.000 0.458 113 D N 0.274 120.736 120.400 0.104 0.000 2.371 113 D HA 0.010 4.650 4.640 0.000 0.000 0.221 113 D C -0.238 176.055 176.300 -0.010 0.000 0.986 113 D CA 0.524 54.539 54.000 0.024 0.000 0.899 113 D CB -0.169 40.611 40.800 -0.033 0.000 0.902 113 D HN 0.098 nan 8.370 nan 0.000 0.530 114 F N 0.997 120.956 119.950 0.015 0.000 2.484 114 F HA 0.132 4.659 4.527 0.000 0.000 0.360 114 F C 0.620 176.430 175.800 0.016 0.000 1.101 114 F CA -1.280 56.732 58.000 0.020 0.000 1.251 114 F CB 0.464 39.481 39.000 0.028 0.000 1.132 114 F HN -0.166 nan 8.300 nan 0.000 0.570 115 L N 4.684 125.987 121.223 0.133 0.000 2.534 115 L HA 0.345 4.685 4.340 0.000 0.000 0.271 115 L C -2.642 174.297 176.870 0.115 0.000 1.178 115 L CA -1.614 53.279 54.840 0.089 0.000 0.907 115 L CB -0.891 41.197 42.059 0.049 0.000 1.164 115 L HN 0.280 nan 8.230 nan 0.000 0.482 116 P HA 0.120 nan 4.420 nan 0.000 0.265 116 P C -0.862 176.465 177.300 0.044 0.000 1.187 116 P CA -0.015 63.125 63.100 0.066 0.000 0.766 116 P CB 0.787 32.516 31.700 0.048 0.000 0.820 117 V N 2.538 122.469 119.914 0.028 0.000 2.495 117 V HA 0.399 4.519 4.120 0.000 0.000 0.298 117 V C 1.260 177.347 176.094 -0.012 0.000 1.031 117 V CA -0.234 62.062 62.300 -0.007 0.000 0.871 117 V CB 1.059 32.853 31.823 -0.048 0.000 0.988 117 V HN 0.693 nan 8.190 nan 0.000 0.432 118 A N 3.517 126.326 122.820 -0.018 0.000 1.870 118 A HA -0.257 4.063 4.320 0.000 0.000 0.219 118 A C 1.399 178.979 177.584 -0.005 0.000 1.286 118 A CA 2.830 54.861 52.037 -0.011 0.000 0.682 118 A CB -0.686 18.304 19.000 -0.017 0.000 0.844 118 A HN 0.935 nan 8.150 nan 0.000 0.460 119 D N -1.602 118.784 120.400 -0.023 0.000 2.340 119 D HA 0.311 4.951 4.640 0.000 0.000 0.220 119 D C -0.067 176.254 176.300 0.036 0.000 1.039 119 D CA 0.121 54.123 54.000 0.003 0.000 0.866 119 D CB 0.196 40.994 40.800 -0.004 0.000 0.913 119 D HN 0.192 nan 8.370 nan 0.000 0.523 120 V N 0.766 120.686 119.914 0.010 0.000 2.547 120 V HA 0.353 4.473 4.120 0.000 0.000 0.299 120 V C 0.002 176.167 176.094 0.118 0.000 1.040 120 V CA -0.881 61.480 62.300 0.101 0.000 0.913 120 V CB 2.362 34.143 31.823 -0.069 0.000 0.992 120 V HN 0.026 nan 8.190 nan 0.000 0.449 121 E N 3.378 123.679 120.200 0.168 0.000 2.293 121 E HA 0.530 4.880 4.350 0.000 0.000 0.270 121 E C -1.801 174.859 176.600 0.099 0.000 0.879 121 E CA -0.771 55.694 56.400 0.108 0.000 0.756 121 E CB 2.216 31.967 29.700 0.085 0.000 1.208 121 E HN 0.607 nan 8.360 nan 0.000 0.428 122 I N 4.962 125.573 120.570 0.069 0.000 2.328 122 I HA 0.146 4.316 4.170 0.000 0.000 0.287 122 I C 1.332 177.470 176.117 0.036 0.000 1.012 122 I CA -0.348 60.979 61.300 0.046 0.000 1.195 122 I CB 1.132 39.155 38.000 0.038 0.000 1.350 122 I HN 0.504 nan 8.210 nan 0.000 0.464 123 M N 2.978 122.594 119.600 0.028 0.000 2.558 123 M HA 0.064 4.544 4.480 0.000 0.000 0.255 123 M C 0.761 177.074 176.300 0.021 0.000 1.113 123 M CA 0.794 56.109 55.300 0.026 0.000 1.097 123 M CB -0.556 32.058 32.600 0.024 0.000 1.426 123 M HN 0.493 nan 8.290 nan 0.000 0.488 124 N N 0.996 119.706 118.700 0.015 0.000 3.025 124 N HA 0.178 4.918 4.740 0.000 0.000 0.315 124 N C -2.093 173.426 175.510 0.015 0.000 1.511 124 N CA -1.341 51.716 53.050 0.012 0.000 1.097 124 N CB 0.849 39.339 38.487 0.004 0.000 1.395 124 N HN 0.012 nan 8.380 nan 0.000 0.511 125 P HA -0.038 nan 4.420 nan 0.000 0.213 125 P C 0.594 177.895 177.300 0.002 0.000 1.170 125 P CA 1.082 64.195 63.100 0.023 0.000 0.893 125 P CB 0.373 32.088 31.700 0.023 0.000 0.784 126 D N -0.827 119.564 120.400 -0.014 0.000 2.378 126 D HA -0.033 4.607 4.640 0.000 0.000 0.227 126 D C 0.802 177.058 176.300 -0.074 0.000 1.012 126 D CA 0.223 54.192 54.000 -0.052 0.000 0.905 126 D CB -0.252 40.528 40.800 -0.033 0.000 0.895 126 D HN 0.087 nan 8.370 nan 0.000 0.532 127 L N 1.833 123.041 121.223 -0.026 0.000 2.506 127 L HA -0.075 4.265 4.340 0.000 0.000 0.281 127 L C 0.191 177.053 176.870 -0.015 0.000 1.228 127 L CA 0.446 55.288 54.840 0.004 0.000 0.850 127 L CB 0.298 42.372 42.059 0.026 0.000 1.110 127 L HN 0.017 nan 8.230 nan 0.000 0.496 128 H N 5.573 124.665 119.070 0.038 0.000 2.594 128 H HA 0.242 4.798 4.556 0.000 0.000 0.304 128 H C 0.647 176.004 175.328 0.049 0.000 1.068 128 H CA -0.381 55.691 56.048 0.040 0.000 1.308 128 H CB 1.200 30.979 29.762 0.027 0.000 1.409 128 H HN 0.529 nan 8.280 nan 0.000 0.460 129 I N 1.811 122.537 120.570 0.260 0.000 2.499 129 I HA 0.171 4.341 4.170 0.000 0.000 0.243 129 I C 1.122 177.341 176.117 0.171 0.000 1.085 129 I CA 0.626 62.041 61.300 0.192 0.000 1.422 129 I CB -0.541 37.569 38.000 0.184 0.000 1.165 129 I HN 0.488 nan 8.210 nan 0.000 0.440 130 A N 0.175 123.115 122.820 0.200 0.000 2.599 130 A HA 0.601 4.921 4.320 0.000 0.000 0.290 130 A C -0.658 176.981 177.584 0.092 0.000 1.101 130 A CA -0.192 51.905 52.037 0.101 0.000 0.674 130 A CB 0.934 19.973 19.000 0.064 0.000 1.277 130 A HN 0.183 nan 8.150 nan 0.000 0.419 131 T N -0.522 114.041 114.554 0.015 0.000 2.842 131 T HA 0.587 4.937 4.350 0.000 0.000 0.308 131 T C -0.844 173.860 174.700 0.006 0.000 1.041 131 T CA -0.352 61.750 62.100 0.003 0.000 0.964 131 T CB 0.466 69.303 68.868 -0.052 0.000 0.972 131 T HN 0.702 nan 8.240 nan 0.000 0.460 132 L N 2.947 124.180 121.223 0.017 0.000 2.289 132 L HA 0.538 4.879 4.340 0.000 0.000 0.285 132 L C 1.036 177.908 176.870 0.002 0.000 1.049 132 L CA -0.214 54.629 54.840 0.006 0.000 0.804 132 L CB 1.494 43.556 42.059 0.006 0.000 1.195 132 L HN 0.882 nan 8.230 nan 0.000 0.428 133 E N 2.809 123.007 120.200 -0.003 0.000 2.041 133 E HA 0.158 4.508 4.350 0.000 0.000 0.202 133 E C -0.572 176.026 176.600 -0.004 0.000 0.945 133 E CA 0.660 57.057 56.400 -0.005 0.000 0.878 133 E CB 0.349 30.044 29.700 -0.008 0.000 0.886 133 E HN 0.573 nan 8.360 nan 0.000 0.487 134 E N -1.551 118.645 120.200 -0.006 0.000 2.366 134 E HA 0.339 4.689 4.350 0.000 0.000 0.278 134 E C -0.407 176.188 176.600 -0.008 0.000 0.923 134 E CA -0.195 56.201 56.400 -0.007 0.000 0.761 134 E CB 1.616 31.312 29.700 -0.006 0.000 1.231 134 E HN 0.615 nan 8.360 nan 0.000 0.443 135 G N 1.636 110.431 108.800 -0.009 0.000 2.321 135 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 135 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 135 G C 0.512 175.405 174.900 -0.012 0.000 1.018 135 G CA 0.434 45.527 45.100 -0.011 0.000 0.855 135 G HN 0.602 nan 8.290 nan 0.000 0.507 136 G N -0.417 108.376 108.800 -0.012 0.000 2.393 136 G HA2 0.529 4.490 3.960 0.000 0.000 0.311 136 G HA3 0.529 4.490 3.960 0.000 0.000 0.311 136 G C 0.058 174.948 174.900 -0.017 0.000 1.067 136 G CA -0.527 44.566 45.100 -0.013 0.000 1.000 136 G HN 0.471 nan 8.290 nan 0.000 0.422 137 R N 3.144 123.631 120.500 -0.020 0.000 2.288 137 R HA 0.453 4.793 4.340 0.000 0.000 0.326 137 R C -0.575 175.706 176.300 -0.031 0.000 0.959 137 R CA -0.619 55.466 56.100 -0.025 0.000 0.834 137 R CB 0.745 31.030 30.300 -0.025 0.000 1.157 137 R HN 0.566 nan 8.270 nan 0.000 0.470 138 L N 2.518 123.720 121.223 -0.035 0.000 2.406 138 L HA 0.625 4.965 4.340 0.000 0.000 0.270 138 L C -1.541 175.297 176.870 -0.054 0.000 0.982 138 L CA -0.868 53.948 54.840 -0.040 0.000 0.843 138 L CB 1.889 43.931 42.059 -0.029 0.000 1.225 138 L HN 0.437 nan 8.230 nan 0.000 0.412 139 N N 6.971 125.641 118.700 -0.050 0.000 2.491 139 N HA 0.605 5.345 4.740 0.000 0.000 0.274 139 N C -1.214 174.284 175.510 -0.021 0.000 1.023 139 N CA -0.358 52.665 53.050 -0.045 0.000 0.902 139 N CB 1.599 40.069 38.487 -0.028 0.000 1.267 139 N HN 0.828 nan 8.380 nan 0.000 0.503 140 M N 1.070 120.664 119.600 -0.009 0.000 2.667 140 M HA 0.528 5.008 4.480 0.000 0.000 0.286 140 M C -0.881 175.508 176.300 0.148 0.000 1.270 140 M CA -0.728 54.617 55.300 0.075 0.000 0.826 140 M CB 1.441 34.096 32.600 0.092 0.000 1.743 140 M HN 0.350 nan 8.290 nan 0.000 0.460 141 E N 1.273 121.611 120.200 0.231 0.000 2.279 141 E HA 0.575 4.925 4.350 0.000 0.000 0.252 141 E C -1.082 175.663 176.600 0.242 0.000 0.894 141 E CA -0.961 55.586 56.400 0.245 0.000 0.785 141 E CB 1.917 31.737 29.700 0.199 0.000 1.237 141 E HN 0.593 nan 8.360 nan 0.000 0.418 142 V N 0.906 120.977 119.914 0.262 0.000 2.347 142 V HA 0.495 4.615 4.120 0.000 0.000 0.280 142 V C 0.326 176.469 176.094 0.081 0.000 1.021 142 V CA -1.009 61.384 62.300 0.154 0.000 0.847 142 V CB 1.250 33.140 31.823 0.110 0.000 0.990 142 V HN 0.764 nan 8.190 nan 0.000 0.444 143 R N 3.555 124.098 120.500 0.071 0.000 2.738 143 R HA 0.646 4.986 4.340 0.000 0.000 0.268 143 R C -1.176 175.155 176.300 0.052 0.000 1.062 143 R CA -0.168 55.965 56.100 0.055 0.000 1.158 143 R CB 1.319 31.648 30.300 0.048 0.000 1.046 143 R HN 0.730 nan 8.270 nan 0.000 0.493 144 V N 2.706 122.683 119.914 0.105 0.000 2.808 144 V HA 0.355 4.475 4.120 0.000 0.000 0.308 144 V C -1.238 175.036 176.094 0.300 0.000 1.099 144 V CA -0.892 61.526 62.300 0.197 0.000 0.920 144 V CB 2.213 34.254 31.823 0.364 0.000 1.014 144 V HN 0.886 nan 8.190 nan 0.000 0.425 145 D N 1.259 121.836 120.400 0.296 0.000 2.592 145 D HA 0.692 5.332 4.640 0.000 0.000 0.263 145 D C -0.642 175.884 176.300 0.378 0.000 1.132 145 D CA -0.855 53.354 54.000 0.349 0.000 0.996 145 D CB 1.734 42.729 40.800 0.325 0.000 1.442 145 D HN 0.697 nan 8.370 nan 0.000 0.486 146 R N -0.112 120.446 120.500 0.097 0.000 2.288 146 R HA 0.828 5.169 4.340 0.000 0.000 0.326 146 R C -0.147 175.731 176.300 -0.703 0.000 0.959 146 R CA -0.784 55.194 56.100 -0.204 0.000 0.834 146 R CB 1.428 31.664 30.300 -0.107 0.000 1.157 146 R HN 0.425 nan 8.270 nan 0.000 0.470 147 G N 1.253 109.037 108.800 -1.693 0.000 2.947 147 G HA2 0.606 4.566 3.960 0.000 0.000 0.293 147 G HA3 0.606 4.566 3.960 0.000 0.000 0.293 147 G C -1.198 173.050 174.900 -1.086 0.000 1.243 147 G CA -0.351 43.695 45.100 -1.757 0.000 0.802 147 G HN 0.642 nan 8.290 nan 0.000 0.560 148 V N -2.693 116.893 119.914 -0.547 0.000 2.760 148 V HA 0.907 5.027 4.120 0.000 0.000 0.309 148 V C 0.753 176.938 176.094 0.151 0.000 1.077 148 V CA 0.319 62.567 62.300 -0.087 0.000 0.910 148 V CB 0.732 32.514 31.823 -0.068 0.000 1.008 148 V HN 2.687 nan 8.190 nan 0.000 0.424 149 G N 2.426 111.356 108.800 0.217 0.000 2.562 149 G HA2 -0.224 3.736 3.960 0.000 0.000 0.250 149 G HA3 -0.224 3.736 3.960 0.000 0.000 0.250 149 G C -0.964 174.135 174.900 0.333 0.000 1.269 149 G CA 0.609 45.852 45.100 0.239 0.000 0.919 149 G HN 2.143 nan 8.290 nan 0.000 0.574 150 Y N -0.061 120.317 120.300 0.131 0.000 2.352 150 Y HA 0.614 5.165 4.550 0.000 0.000 0.339 150 Y C -0.067 175.895 175.900 0.104 0.000 0.992 150 Y CA -0.831 57.323 58.100 0.090 0.000 1.100 150 Y CB 1.928 40.419 38.460 0.051 0.000 1.192 150 Y HN 0.641 nan 8.280 nan 0.000 0.458 151 V N 8.785 128.388 119.914 -0.519 0.000 2.419 151 V HA 0.338 4.459 4.120 0.000 0.000 0.287 151 V C -2.410 173.342 176.094 -0.570 0.000 1.017 151 V CA -2.114 59.968 62.300 -0.365 0.000 0.844 151 V CB 1.350 33.154 31.823 -0.031 0.000 1.011 151 V HN 0.733 nan 8.190 nan 0.000 0.429 152 P HA 0.046 nan 4.420 nan 0.000 0.265 152 P C 0.890 178.108 177.300 -0.137 0.000 1.187 152 P CA 0.288 63.193 63.100 -0.325 0.000 0.766 152 P CB 0.850 32.483 31.700 -0.112 0.000 0.820 153 A N 3.137 125.900 122.820 -0.094 0.000 2.076 153 A HA -0.242 4.078 4.320 0.000 0.000 0.220 153 A C 2.079 179.474 177.584 -0.315 0.000 1.160 153 A CA 1.714 53.680 52.037 -0.118 0.000 0.653 153 A CB -1.012 17.958 19.000 -0.048 0.000 0.801 153 A HN 0.665 nan 8.150 nan 0.000 0.455 154 E N -0.287 119.807 120.200 -0.178 0.000 2.072 154 E HA -0.164 4.186 4.350 0.000 0.000 0.190 154 E C 1.986 178.494 176.600 -0.154 0.000 0.982 154 E CA 1.131 57.437 56.400 -0.156 0.000 0.803 154 E CB -0.087 29.561 29.700 -0.086 0.000 0.755 154 E HN 0.615 nan 8.360 nan 0.000 0.453 155 K N -0.593 119.742 120.400 -0.108 0.000 2.032 155 K HA -0.228 4.092 4.320 0.000 0.000 0.209 155 K C 2.250 178.835 176.600 -0.025 0.000 1.048 155 K CA 2.059 58.317 56.287 -0.047 0.000 0.927 155 K CB -0.201 32.291 32.500 -0.013 0.000 0.712 155 K HN 0.385 nan 8.250 nan 0.000 0.441 156 H N -1.920 117.133 119.070 -0.029 0.000 2.370 156 H HA 0.182 4.738 4.556 0.000 0.000 0.304 156 H C 0.745 176.070 175.328 -0.005 0.000 1.055 156 H CA 0.752 56.795 56.048 -0.007 0.000 1.373 156 H CB -0.477 29.288 29.762 0.004 0.000 1.423 156 H HN 0.166 nan 8.280 nan 0.000 0.533 157 G N 2.463 110.800 108.800 -0.770 0.000 2.354 157 G HA2 -0.233 3.727 3.960 0.000 0.000 0.278 157 G HA3 -0.233 3.727 3.960 0.000 0.000 0.278 157 G C -0.294 174.594 174.900 -0.020 0.000 0.953 157 G CA 0.329 45.205 45.100 -0.373 0.000 1.346 157 G HN 0.406 nan 8.290 nan 0.000 0.467 158 I N 1.747 122.447 120.570 0.218 0.000 2.638 158 I HA 0.284 4.454 4.170 0.000 0.000 0.286 158 I C 0.790 176.976 176.117 0.115 0.000 1.088 158 I CA -0.074 61.383 61.300 0.262 0.000 1.397 158 I CB 1.418 39.594 38.000 0.293 0.000 1.414 158 I HN 0.519 nan 8.210 nan 0.000 0.566 159 K N 5.114 125.558 120.400 0.072 0.000 2.842 159 K HA 0.329 4.650 4.320 0.000 0.000 0.176 159 K C -0.378 176.222 176.600 0.000 0.000 1.080 159 K CA -0.498 55.807 56.287 0.031 0.000 0.954 159 K CB 0.982 33.495 32.500 0.021 0.000 1.203 159 K HN 0.371 nan 8.250 nan 0.000 0.611 160 D N 1.087 121.477 120.400 -0.017 0.000 2.146 160 D HA -0.014 4.626 4.640 0.000 0.000 0.209 160 D C -0.132 176.080 176.300 -0.145 0.000 0.973 160 D CA 0.964 54.925 54.000 -0.065 0.000 0.860 160 D CB 0.434 41.198 40.800 -0.060 0.000 1.015 160 D HN 0.223 nan 8.370 nan 0.000 0.465 161 R N 0.178 120.535 120.500 -0.238 0.000 2.599 161 R HA 0.218 4.558 4.340 0.000 0.000 0.295 161 R C 0.659 176.866 176.300 -0.155 0.000 0.963 161 R CA -0.511 55.355 56.100 -0.389 0.000 0.883 161 R CB 1.624 31.209 30.300 -1.191 0.000 1.171 161 R HN -0.098 nan 8.270 nan 0.000 0.450 162 I N 2.379 122.916 120.570 -0.055 0.000 2.315 162 I HA -0.238 3.932 4.170 0.000 0.000 0.251 162 I C 0.341 176.541 176.117 0.139 0.000 1.125 162 I CA 1.977 63.303 61.300 0.043 0.000 1.392 162 I CB -0.149 37.876 38.000 0.042 0.000 1.065 162 I HN 0.710 nan 8.210 nan 0.000 0.424 163 N N 0.367 119.244 118.700 0.296 0.000 2.336 163 N HA 0.267 5.007 4.740 0.000 0.000 0.189 163 N C 0.603 176.349 175.510 0.394 0.000 1.113 163 N CA 0.203 53.461 53.050 0.347 0.000 0.858 163 N CB 0.096 38.780 38.487 0.328 0.000 0.970 163 N HN 0.438 nan 8.380 nan 0.000 0.471 164 A N 1.333 124.430 122.820 0.462 0.000 2.346 164 A HA 0.464 4.784 4.320 0.000 0.000 0.252 164 A C 0.102 177.811 177.584 0.207 0.000 1.089 164 A CA -0.168 52.117 52.037 0.414 0.000 0.797 164 A CB 0.094 19.256 19.000 0.270 0.000 1.047 164 A HN 0.325 nan 8.150 nan 0.000 0.494 165 I N -1.713 118.959 120.570 0.170 0.000 2.478 165 I HA 0.548 4.718 4.170 0.000 0.000 0.287 165 I C -2.921 173.259 176.117 0.106 0.000 1.042 165 I CA -2.590 58.776 61.300 0.110 0.000 1.067 165 I CB 2.142 40.197 38.000 0.092 0.000 1.233 165 I HN 0.240 nan 8.210 nan 0.000 0.431 166 P HA 0.273 nan 4.420 nan 0.000 0.272 166 P C -0.610 176.763 177.300 0.122 0.000 1.223 166 P CA -0.232 62.953 63.100 0.141 0.000 0.784 166 P CB 1.158 32.826 31.700 -0.053 0.000 0.923 167 V N 1.305 121.332 119.914 0.188 0.000 2.960 167 V HA 0.290 4.410 4.120 0.000 0.000 0.315 167 V C -0.123 176.020 176.094 0.081 0.000 1.087 167 V CA -0.779 61.576 62.300 0.093 0.000 0.982 167 V CB 1.965 33.814 31.823 0.042 0.000 1.039 167 V HN 0.463 nan 8.190 nan 0.000 0.437 168 D N 2.040 122.449 120.400 0.015 0.000 2.382 168 D HA 0.411 5.051 4.640 0.000 0.000 0.245 168 D C 0.055 176.260 176.300 -0.158 0.000 1.120 168 D CA 0.145 54.105 54.000 -0.066 0.000 0.890 168 D CB 1.606 42.436 40.800 0.050 0.000 1.201 168 D HN 0.731 nan 8.370 nan 0.000 0.433 169 A N 1.535 124.149 122.820 -0.344 0.000 2.260 169 A HA 0.402 4.722 4.320 0.000 0.000 0.312 169 A C 0.213 177.622 177.584 -0.292 0.000 1.321 169 A CA -0.764 50.979 52.037 -0.489 0.000 0.928 169 A CB 0.279 18.933 19.000 -0.576 0.000 1.158 169 A HN 0.387 nan 8.150 nan 0.000 0.542 170 V N 0.597 120.352 119.914 -0.265 0.000 2.205 170 V HA 0.421 4.541 4.120 0.000 0.000 0.263 170 V C -0.590 175.453 176.094 -0.085 0.000 1.138 170 V CA -0.366 61.915 62.300 -0.032 0.000 1.059 170 V CB -0.888 30.941 31.823 0.011 0.000 1.232 170 V HN 0.562 nan 8.190 nan 0.000 0.469 171 F N 2.412 122.395 119.950 0.056 0.000 2.727 171 F HA 0.528 5.055 4.527 0.000 0.000 0.349 171 F C 1.096 176.903 175.800 0.013 0.000 1.172 171 F CA 0.273 58.281 58.000 0.012 0.000 1.355 171 F CB -0.430 38.571 39.000 0.003 0.000 1.546 171 F HN 0.619 nan 8.300 nan 0.000 0.596 172 S N 0.103 115.907 115.700 0.173 0.000 2.584 172 S HA 0.377 4.847 4.470 0.000 0.000 0.280 172 S C -2.281 172.371 174.600 0.086 0.000 1.162 172 S CA -0.967 57.309 58.200 0.126 0.000 0.951 172 S CB 1.566 64.840 63.200 0.124 0.000 1.108 172 S HN -0.056 nan 8.310 nan 0.000 0.464 173 P HA 0.083 nan 4.420 nan 0.000 0.234 173 P C -0.170 177.185 177.300 0.091 0.000 1.167 173 P CA 0.390 63.529 63.100 0.065 0.000 0.763 173 P CB 0.176 31.906 31.700 0.050 0.000 0.835 174 V N 1.023 120.998 119.914 0.101 0.000 2.498 174 V HA 0.106 4.226 4.120 0.000 0.000 0.279 174 V C 1.548 177.718 176.094 0.126 0.000 1.048 174 V CA 0.022 62.399 62.300 0.129 0.000 0.967 174 V CB 1.384 33.281 31.823 0.124 0.000 0.988 174 V HN -0.001 nan 8.190 nan 0.000 0.473 175 R N 3.436 124.032 120.500 0.161 0.000 2.062 175 R HA 0.226 4.566 4.340 0.000 0.000 0.218 175 R C 0.619 176.994 176.300 0.125 0.000 1.161 175 R CA 0.694 56.865 56.100 0.118 0.000 0.994 175 R CB 0.036 30.395 30.300 0.098 0.000 0.888 175 R HN 0.834 nan 8.270 nan 0.000 0.442 176 R N -0.494 120.141 120.500 0.225 0.000 2.668 176 R HA 0.503 4.843 4.340 0.000 0.000 0.272 176 R C -0.782 175.687 176.300 0.283 0.000 1.019 176 R CA -0.827 55.403 56.100 0.217 0.000 0.894 176 R CB 1.619 32.029 30.300 0.183 0.000 1.228 176 R HN -0.092 nan 8.270 nan 0.000 0.460 177 V N -1.133 118.903 119.914 0.204 0.000 2.881 177 V HA 1.031 5.151 4.120 0.000 0.000 0.316 177 V C -0.405 175.783 176.094 0.156 0.000 1.070 177 V CA -0.530 61.887 62.300 0.195 0.000 0.976 177 V CB 1.505 33.439 31.823 0.184 0.000 1.038 177 V HN 1.176 nan 8.190 nan 0.000 0.446 178 A N 3.501 126.409 122.820 0.148 0.000 2.512 178 A HA 0.817 5.137 4.320 0.000 0.000 0.294 178 A C -1.193 176.454 177.584 0.105 0.000 1.054 178 A CA -0.458 51.609 52.037 0.049 0.000 0.756 178 A CB 1.201 20.257 19.000 0.095 0.000 1.293 178 A HN 1.995 nan 8.150 nan 0.000 0.395 179 F N 0.384 120.375 119.950 0.067 0.000 2.565 179 F HA 0.812 5.339 4.527 0.000 0.000 0.313 179 F C -0.348 175.483 175.800 0.052 0.000 1.091 179 F CA -0.916 57.120 58.000 0.059 0.000 0.915 179 F CB 1.573 40.610 39.000 0.062 0.000 1.208 179 F HN 0.652 nan 8.300 nan 0.000 0.453 180 Q N 1.777 121.756 119.800 0.297 0.000 2.377 180 Q HA 0.791 5.131 4.340 0.000 0.000 0.271 180 Q C -1.612 174.524 176.000 0.227 0.000 1.077 180 Q CA -1.388 54.538 55.803 0.204 0.000 0.820 180 Q CB 2.921 31.722 28.738 0.104 0.000 1.347 180 Q HN 0.617 nan 8.270 nan 0.000 0.444 181 V N 1.312 121.340 119.914 0.191 0.000 2.315 181 V HA 0.200 4.320 4.120 0.000 0.000 0.265 181 V C -0.558 175.597 176.094 0.101 0.000 1.019 181 V CA -0.683 61.706 62.300 0.149 0.000 0.824 181 V CB 0.178 32.099 31.823 0.163 0.000 1.072 181 V HN 0.854 nan 8.190 nan 0.000 0.448 182 E N 1.004 121.252 120.200 0.080 0.000 2.248 182 E HA 0.574 4.924 4.350 0.000 0.000 0.272 182 E C -1.091 175.538 176.600 0.048 0.000 1.008 182 E CA -0.997 55.438 56.400 0.058 0.000 0.856 182 E CB 1.338 31.067 29.700 0.048 0.000 1.120 182 E HN 0.361 nan 8.360 nan 0.000 0.397 183 D N 0.986 121.409 120.400 0.039 0.000 2.399 183 D HA 0.149 4.789 4.640 0.000 0.000 0.241 183 D C -0.622 175.693 176.300 0.024 0.000 1.133 183 D CA 0.483 54.501 54.000 0.030 0.000 0.890 183 D CB 1.308 42.123 40.800 0.024 0.000 1.201 183 D HN 0.405 nan 8.370 nan 0.000 0.432 184 T N 1.143 115.709 114.554 0.019 0.000 2.893 184 T HA 0.414 4.764 4.350 0.000 0.000 0.293 184 T C -0.962 173.743 174.700 0.008 0.000 1.027 184 T CA -0.882 61.226 62.100 0.014 0.000 0.988 184 T CB 0.990 69.868 68.868 0.016 0.000 1.043 184 T HN 0.237 nan 8.240 nan 0.000 0.461 185 R N 4.529 125.032 120.500 0.006 0.000 2.265 185 R HA 0.504 4.844 4.340 0.000 0.000 0.328 185 R C -1.209 175.091 176.300 0.000 0.000 0.969 185 R CA -0.627 55.474 56.100 0.002 0.000 0.832 185 R CB 0.772 31.074 30.300 0.003 0.000 1.139 185 R HN 0.649 nan 8.270 nan 0.000 0.457 186 L N 6.169 127.390 121.223 -0.004 0.000 2.295 186 L HA 0.337 4.677 4.340 0.000 0.000 0.281 186 L C 0.975 177.841 176.870 -0.007 0.000 1.018 186 L CA 0.235 55.072 54.840 -0.005 0.000 0.841 186 L CB 1.156 43.210 42.059 -0.009 0.000 1.218 186 L HN 0.980 nan 8.230 nan 0.000 0.424 187 G N 3.181 111.978 108.800 -0.005 0.000 2.740 187 G HA2 -0.499 3.461 3.960 0.000 0.000 0.365 187 G HA3 -0.499 3.461 3.960 0.000 0.000 0.365 187 G C 0.750 175.647 174.900 -0.006 0.000 1.135 187 G CA 1.355 46.452 45.100 -0.005 0.000 0.948 187 G HN 0.697 nan 8.290 nan 0.000 0.629 188 Q N 0.772 120.568 119.800 -0.008 0.000 1.921 188 Q HA -0.076 4.264 4.340 0.000 0.000 0.208 188 Q C 1.744 177.739 176.000 -0.009 0.000 0.994 188 Q CA 1.968 57.766 55.803 -0.008 0.000 0.857 188 Q CB -0.092 28.639 28.738 -0.010 0.000 0.925 188 Q HN 0.761 nan 8.270 nan 0.000 0.421 189 R N 0.167 120.660 120.500 -0.012 0.000 2.404 189 R HA 0.188 4.528 4.340 0.000 0.000 0.291 189 R C 0.706 176.999 176.300 -0.011 0.000 1.025 189 R CA 0.456 56.549 56.100 -0.013 0.000 0.991 189 R CB 1.100 31.389 30.300 -0.019 0.000 1.053 189 R HN 0.216 nan 8.270 nan 0.000 0.479 190 T N -2.288 112.262 114.554 -0.007 0.000 2.939 190 T HA -0.109 4.241 4.350 0.000 0.000 0.254 190 T C 0.590 175.288 174.700 -0.003 0.000 1.041 190 T CA 0.261 62.359 62.100 -0.003 0.000 1.142 190 T CB -0.344 68.525 68.868 0.001 0.000 0.874 190 T HN 0.768 nan 8.240 nan 0.000 0.452 191 D N 2.681 123.079 120.400 -0.004 0.000 2.402 191 D HA 0.192 4.832 4.640 0.000 0.000 0.268 191 D C -0.427 175.866 176.300 -0.011 0.000 1.294 191 D CA 0.188 54.186 54.000 -0.003 0.000 0.945 191 D CB 0.224 41.021 40.800 -0.005 0.000 1.112 191 D HN 0.387 nan 8.370 nan 0.000 0.517 192 L N 1.886 123.107 121.223 -0.003 0.000 2.472 192 L HA 0.268 4.608 4.340 0.000 0.000 0.260 192 L C -0.778 176.099 176.870 0.012 0.000 0.963 192 L CA -0.920 53.916 54.840 -0.008 0.000 0.829 192 L CB 2.408 44.462 42.059 -0.008 0.000 1.348 192 L HN 0.097 nan 8.230 nan 0.000 0.408 193 D N 2.049 122.458 120.400 0.014 0.000 2.198 193 D HA 0.380 5.020 4.640 0.000 0.000 0.245 193 D C -0.608 175.720 176.300 0.048 0.000 1.079 193 D CA -0.265 53.763 54.000 0.046 0.000 0.854 193 D CB 1.556 42.401 40.800 0.075 0.000 1.148 193 D HN 0.205 nan 8.370 nan 0.000 0.456 194 K N 3.226 123.662 120.400 0.059 0.000 2.483 194 K HA 0.392 4.712 4.320 0.000 0.000 0.256 194 K C -1.590 175.058 176.600 0.080 0.000 0.961 194 K CA -0.840 55.484 56.287 0.061 0.000 0.873 194 K CB 0.839 33.369 32.500 0.050 0.000 1.107 194 K HN 0.280 nan 8.250 nan 0.000 0.432 195 L N 4.367 125.642 121.223 0.087 0.000 2.272 195 L HA 0.448 4.788 4.340 0.000 0.000 0.289 195 L C -0.836 176.105 176.870 0.119 0.000 1.032 195 L CA 0.232 55.131 54.840 0.099 0.000 0.810 195 L CB 1.516 43.613 42.059 0.064 0.000 1.205 195 L HN 0.712 nan 8.230 nan 0.000 0.422 196 T N 3.824 118.458 114.554 0.135 0.000 2.881 196 T HA 0.589 4.939 4.350 0.000 0.000 0.291 196 T C -1.028 173.771 174.700 0.165 0.000 0.990 196 T CA -0.597 61.578 62.100 0.125 0.000 0.976 196 T CB 0.981 69.888 68.868 0.065 0.000 0.970 196 T HN 0.660 nan 8.240 nan 0.000 0.438 197 L N 3.352 124.687 121.223 0.186 0.000 2.362 197 L HA 0.716 5.056 4.340 0.000 0.000 0.275 197 L C -0.346 176.578 176.870 0.090 0.000 0.998 197 L CA -0.852 54.118 54.840 0.218 0.000 0.820 197 L CB 1.562 43.793 42.059 0.286 0.000 1.270 197 L HN 0.698 nan 8.230 nan 0.000 0.415 198 R N 5.624 126.126 120.500 0.002 0.000 2.255 198 R HA 0.611 4.951 4.340 0.000 0.000 0.326 198 R C -1.153 175.076 176.300 -0.118 0.000 0.986 198 R CA -0.447 55.515 56.100 -0.230 0.000 0.847 198 R CB 1.271 31.445 30.300 -0.210 0.000 1.111 198 R HN 0.608 nan 8.270 nan 0.000 0.452 199 I N 2.549 122.981 120.570 -0.231 0.000 2.433 199 I HA 0.349 4.519 4.170 0.000 0.000 0.292 199 I C -0.485 175.582 176.117 -0.085 0.000 1.001 199 I CA -0.679 60.622 61.300 0.002 0.000 1.119 199 I CB 1.720 39.838 38.000 0.197 0.000 1.289 199 I HN 0.346 nan 8.210 nan 0.000 0.438 200 W N 4.507 125.877 121.300 0.117 0.000 2.606 200 W HA 0.554 5.215 4.660 0.000 0.000 0.332 200 W C -0.568 176.011 176.519 0.100 0.000 1.052 200 W CA -0.433 56.991 57.345 0.132 0.000 1.223 200 W CB 2.384 31.923 29.460 0.132 0.000 1.383 200 W HN 0.385 nan 8.180 nan 0.000 0.524 201 T N -0.833 113.947 114.554 0.376 0.000 2.952 201 T HA 0.096 4.446 4.350 0.000 0.000 0.305 201 T C 0.446 175.258 174.700 0.187 0.000 1.064 201 T CA -0.676 61.560 62.100 0.226 0.000 1.008 201 T CB 1.945 70.911 68.868 0.164 0.000 1.078 201 T HN 0.361 nan 8.240 nan 0.000 0.459 202 D N 0.923 121.398 120.400 0.126 0.000 2.354 202 D HA 0.099 4.739 4.640 0.000 0.000 0.216 202 D C 1.696 178.044 176.300 0.080 0.000 0.970 202 D CA 1.399 55.450 54.000 0.086 0.000 0.905 202 D CB -0.527 40.306 40.800 0.055 0.000 0.903 202 D HN 1.233 nan 8.370 nan 0.000 0.508 203 G N -0.506 108.348 108.800 0.090 0.000 2.307 203 G HA2 -0.358 3.602 3.960 0.000 0.000 0.210 203 G HA3 -0.358 3.602 3.960 0.000 0.000 0.210 203 G C 1.171 176.106 174.900 0.057 0.000 1.005 203 G CA 0.888 46.033 45.100 0.075 0.000 0.634 203 G HN 0.553 nan 8.290 nan 0.000 0.496 204 S N 0.181 115.909 115.700 0.046 0.000 2.369 204 S HA 0.022 4.492 4.470 0.000 0.000 0.225 204 S C 1.605 176.226 174.600 0.035 0.000 1.043 204 S CA 3.439 61.657 58.200 0.030 0.000 1.074 204 S CB -0.693 62.516 63.200 0.014 0.000 0.962 204 S HN 2.044 nan 8.310 nan 0.000 0.433 205 V N -2.343 117.597 119.914 0.044 0.000 3.234 205 V HA 0.773 4.893 4.120 0.000 0.000 0.317 205 V C 0.221 176.355 176.094 0.065 0.000 1.147 205 V CA -0.474 61.854 62.300 0.046 0.000 1.037 205 V CB 1.037 32.883 31.823 0.039 0.000 1.148 205 V HN 0.295 nan 8.190 nan 0.000 0.455 206 T N 0.073 114.668 114.554 0.067 0.000 2.952 206 T HA 0.554 4.904 4.350 0.000 0.000 0.286 206 T C -2.006 172.764 174.700 0.116 0.000 1.024 206 T CA -1.499 60.654 62.100 0.088 0.000 1.029 206 T CB 1.701 70.618 68.868 0.080 0.000 1.094 206 T HN 0.700 nan 8.240 nan 0.000 0.515 207 P HA -0.108 nan 4.420 nan 0.000 0.214 207 P C 1.731 179.183 177.300 0.253 0.000 1.163 207 P CA 0.489 63.749 63.100 0.266 0.000 0.889 207 P CB 0.067 31.933 31.700 0.277 0.000 0.790 208 L N 0.175 121.560 121.223 0.270 0.000 1.971 208 L HA -0.239 4.101 4.340 0.000 0.000 0.215 208 L C 2.159 178.995 176.870 -0.057 0.000 1.072 208 L CA 2.260 57.094 54.840 -0.010 0.000 0.758 208 L CB -1.672 40.439 42.059 0.086 0.000 0.889 208 L HN -0.032 nan 8.230 nan 0.000 0.433 209 E N -0.559 119.647 120.200 0.010 0.000 2.049 209 E HA -0.236 4.114 4.350 0.000 0.000 0.198 209 E C 2.175 178.765 176.600 -0.016 0.000 1.007 209 E CA 1.952 58.350 56.400 -0.003 0.000 0.809 209 E CB -0.318 29.394 29.700 0.020 0.000 0.749 209 E HN 0.591 nan 8.360 nan 0.000 0.450 210 A N 0.597 123.423 122.820 0.010 0.000 1.869 210 A HA -0.251 4.069 4.320 0.000 0.000 0.218 210 A C 2.175 179.743 177.584 -0.028 0.000 1.203 210 A CA 1.869 53.914 52.037 0.013 0.000 0.638 210 A CB -1.084 17.952 19.000 0.059 0.000 0.831 210 A HN 0.338 nan 8.150 nan 0.000 0.450 211 L N 0.924 122.104 121.223 -0.072 0.000 2.021 211 L HA -0.268 4.072 4.340 0.000 0.000 0.215 211 L C 1.916 178.700 176.870 -0.143 0.000 1.074 211 L CA 2.607 57.359 54.840 -0.146 0.000 0.760 211 L CB -1.390 40.449 42.059 -0.366 0.000 0.889 211 L HN 0.588 nan 8.230 nan 0.000 0.433 212 N N -1.374 117.243 118.700 -0.138 0.000 2.043 212 N HA -0.271 4.469 4.740 0.000 0.000 0.193 212 N C 1.823 177.282 175.510 -0.085 0.000 1.037 212 N CA 1.210 54.189 53.050 -0.118 0.000 0.851 212 N CB -0.216 38.217 38.487 -0.090 0.000 1.027 212 N HN 0.367 nan 8.380 nan 0.000 0.422 213 Q N 1.000 120.765 119.800 -0.060 0.000 2.077 213 Q HA -0.129 4.212 4.340 0.000 0.000 0.206 213 Q C 2.067 178.040 176.000 -0.046 0.000 0.989 213 Q CA 1.897 57.675 55.803 -0.042 0.000 0.853 213 Q CB -0.561 28.162 28.738 -0.025 0.000 0.907 213 Q HN 0.416 nan 8.270 nan 0.000 0.418 214 A N -0.195 122.595 122.820 -0.050 0.000 1.849 214 A HA -0.238 4.082 4.320 0.000 0.000 0.217 214 A C 2.229 179.770 177.584 -0.071 0.000 1.202 214 A CA 2.781 54.786 52.037 -0.053 0.000 0.629 214 A CB -1.611 17.360 19.000 -0.047 0.000 0.834 214 A HN 0.494 nan 8.150 nan 0.000 0.447 215 V N -1.150 118.709 119.914 -0.091 0.000 2.380 215 V HA -0.306 3.814 4.120 0.000 0.000 0.251 215 V C 2.258 178.303 176.094 -0.081 0.000 1.063 215 V CA 3.060 65.299 62.300 -0.101 0.000 1.055 215 V CB -1.115 30.625 31.823 -0.138 0.000 0.657 215 V HN 0.642 nan 8.190 nan 0.000 0.455 216 E N 1.387 121.545 120.200 -0.071 0.000 2.051 216 E HA -0.179 4.171 4.350 0.000 0.000 0.192 216 E C 1.842 178.428 176.600 -0.023 0.000 0.991 216 E CA 2.263 58.630 56.400 -0.054 0.000 0.799 216 E CB -0.732 28.938 29.700 -0.050 0.000 0.748 216 E HN 0.702 nan 8.360 nan 0.000 0.449 217 I N 0.148 120.711 120.570 -0.011 0.000 2.194 217 I HA -0.252 3.918 4.170 0.000 0.000 0.246 217 I C 2.308 178.457 176.117 0.052 0.000 1.093 217 I CA 0.783 62.110 61.300 0.045 0.000 1.355 217 I CB -0.367 37.615 38.000 -0.031 0.000 1.046 217 I HN 0.186 nan 8.210 nan 0.000 0.413 218 L N 0.480 121.672 121.223 -0.052 0.000 1.994 218 L HA -0.196 4.144 4.340 0.000 0.000 0.208 218 L C 2.672 179.535 176.870 -0.012 0.000 1.071 218 L CA 1.797 56.600 54.840 -0.061 0.000 0.745 218 L CB -0.642 41.371 42.059 -0.076 0.000 0.892 218 L HN 0.095 nan 8.230 nan 0.000 0.431 219 R N -0.529 119.949 120.500 -0.037 0.000 2.094 219 R HA -0.269 4.071 4.340 0.000 0.000 0.239 219 R C 2.291 178.541 176.300 -0.083 0.000 1.137 219 R CA 2.150 58.212 56.100 -0.063 0.000 0.943 219 R CB -0.353 29.905 30.300 -0.071 0.000 0.850 219 R HN 0.445 nan 8.270 nan 0.000 0.433 220 E N -0.916 119.252 120.200 -0.053 0.000 2.171 220 E HA -0.229 4.121 4.350 0.000 0.000 0.197 220 E C 1.636 178.120 176.600 -0.194 0.000 0.997 220 E CA 1.689 58.011 56.400 -0.130 0.000 0.810 220 E CB 0.008 29.662 29.700 -0.077 0.000 0.738 220 E HN 0.462 nan 8.360 nan 0.000 0.467 221 H N -0.846 118.133 119.070 -0.151 0.000 2.470 221 H HA 0.094 4.650 4.556 0.000 0.000 0.289 221 H C 1.600 176.652 175.328 -0.459 0.000 1.033 221 H CA 0.979 56.958 56.048 -0.115 0.000 1.331 221 H CB 0.156 29.896 29.762 -0.037 0.000 1.414 221 H HN 0.157 nan 8.280 nan 0.000 0.545 222 L N 0.172 121.186 121.223 -0.349 0.000 2.376 222 L HA -0.075 4.265 4.340 0.000 0.000 0.219 222 L C 1.967 178.448 176.870 -0.649 0.000 1.133 222 L CA 1.397 55.862 54.840 -0.625 0.000 0.816 222 L CB -0.384 41.565 42.059 -0.183 0.000 0.933 222 L HN 0.419 nan 8.230 nan 0.000 0.449 223 T N -4.798 109.499 114.554 -0.429 0.000 3.043 223 T HA -0.131 4.219 4.350 0.000 0.000 0.263 223 T C 1.557 176.094 174.700 -0.271 0.000 1.094 223 T CA 0.327 62.248 62.100 -0.298 0.000 1.127 223 T CB -0.395 68.309 68.868 -0.274 0.000 0.905 223 T HN 0.103 nan 8.240 nan 0.000 0.490 224 Y N 1.229 121.270 120.300 -0.431 0.000 2.716 224 Y HA 0.234 4.784 4.550 0.000 0.000 0.302 224 Y C 0.858 176.744 175.900 -0.023 0.000 1.160 224 Y CA -0.906 57.039 58.100 -0.258 0.000 1.362 224 Y CB -1.096 37.194 38.460 -0.282 0.000 0.988 224 Y HN 0.399 nan 8.280 nan 0.000 0.546 225 F N -1.585 118.441 119.950 0.126 0.000 2.660 225 F HA 0.051 4.578 4.527 0.000 0.000 0.297 225 F C 1.912 177.739 175.800 0.045 0.000 1.132 225 F CA -0.087 57.956 58.000 0.071 0.000 1.372 225 F CB -0.051 38.978 39.000 0.049 0.000 1.003 225 F HN 0.021 nan 8.300 nan 0.000 0.524 226 S N 0.062 115.878 115.700 0.193 0.000 2.311 226 S HA -0.056 4.414 4.470 0.000 0.000 0.209 226 S C 0.730 175.384 174.600 0.089 0.000 1.029 226 S CA 0.450 58.715 58.200 0.107 0.000 0.968 226 S CB -0.490 62.738 63.200 0.048 0.000 0.946 226 S HN 0.160 nan 8.310 nan 0.000 0.450 227 N N 3.989 122.738 118.700 0.083 0.000 2.415 227 N HA 0.484 5.224 4.740 0.000 0.000 0.250 227 N C -2.650 172.895 175.510 0.057 0.000 1.127 227 N CA -1.293 51.792 53.050 0.059 0.000 0.945 227 N CB 0.307 38.823 38.487 0.049 0.000 1.196 227 N HN 0.384 nan 8.380 nan 0.000 0.499 228 P HA 0.197 nan 4.420 nan 0.000 0.271 228 P C -0.257 177.057 177.300 0.023 0.000 1.244 228 P CA -0.136 62.983 63.100 0.032 0.000 0.793 228 P CB 0.796 32.510 31.700 0.022 0.000 0.984 229 Q N 0.000 119.809 119.800 0.016 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 229 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481