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 1i5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE VLGKPQTDPT LEWFLSHCHI HKYPSKSTLI HQGEKAETLY YIVKGSVAVL DATA SEQUENCE IKDEEGKEMI LSYLNQGDFI GELGLFEEGQ ERSAWVRAKT ACEVAEISYK DATA SEQUENCE KFRQLIQVNP DILMRLSAQM ARRLQVTSEK VGNLAFLDVT GRIAQTLLNL DATA SEQUENCE AKQPDAMTHP DGMQIKITRQ EIGQIVGCSR ETVGRILKML EDQNLISAHG DATA SEQUENCE KTIVVYG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 L N 3.927 125.154 121.223 0.007 0.000 2.410 2 L HA 0.730 5.070 4.340 -0.001 0.000 0.273 2 L C 1.040 177.916 176.870 0.010 0.000 1.152 2 L CA 1.196 56.041 54.840 0.009 0.000 0.855 2 L CB 0.930 42.995 42.059 0.009 0.000 1.129 2 L HN 0.935 nan 8.230 nan 0.000 0.463 3 G N 3.870 112.677 108.800 0.011 0.000 2.684 3 G HA2 0.115 4.075 3.960 -0.001 0.000 0.255 3 G HA3 0.115 4.075 3.960 -0.001 0.000 0.255 3 G C -0.493 174.416 174.900 0.015 0.000 1.219 3 G CA -0.582 44.526 45.100 0.013 0.000 0.901 3 G HN 0.786 nan 8.290 nan 0.000 0.548 4 K N 0.322 120.732 120.400 0.017 0.000 2.098 4 K HA 0.312 4.632 4.320 -0.001 0.000 0.257 4 K C -1.804 174.810 176.600 0.024 0.000 0.999 4 K CA -1.430 54.869 56.287 0.019 0.000 0.924 4 K CB 0.762 33.273 32.500 0.018 0.000 1.028 4 K HN 0.292 nan 8.250 nan 0.000 0.466 5 P HA -0.072 nan 4.420 nan 0.000 0.261 5 P C -0.010 177.313 177.300 0.038 0.000 1.203 5 P CA 0.291 63.414 63.100 0.038 0.000 0.767 5 P CB 1.123 32.851 31.700 0.046 0.000 0.785 6 Q N 2.188 122.009 119.800 0.036 0.000 2.197 6 Q HA -0.192 4.148 4.340 -0.001 0.000 0.211 6 Q C 0.687 176.712 176.000 0.042 0.000 0.993 6 Q CA 1.801 57.625 55.803 0.035 0.000 0.883 6 Q CB 0.180 28.937 28.738 0.032 0.000 0.916 6 Q HN 0.643 nan 8.270 nan 0.000 0.418 7 T N -1.434 113.151 114.554 0.052 0.000 2.669 7 T HA 0.092 4.442 4.350 -0.001 0.000 0.283 7 T C -1.537 173.206 174.700 0.071 0.000 1.019 7 T CA -0.772 61.366 62.100 0.062 0.000 1.039 7 T CB 1.286 70.197 68.868 0.072 0.000 1.374 7 T HN 0.225 nan 8.240 nan 0.000 0.523 8 D N 1.812 122.261 120.400 0.083 0.000 2.472 8 D HA 0.063 4.703 4.640 -0.001 0.000 0.248 8 D C -1.176 175.189 176.300 0.108 0.000 1.174 8 D CA -1.228 52.826 54.000 0.090 0.000 0.883 8 D CB 1.537 42.398 40.800 0.103 0.000 1.149 8 D HN 0.273 nan 8.370 nan 0.000 0.488 9 P HA -0.146 nan 4.420 nan 0.000 0.216 9 P C 1.254 178.662 177.300 0.179 0.000 1.150 9 P CA 1.119 64.286 63.100 0.112 0.000 0.837 9 P CB 0.185 31.923 31.700 0.064 0.000 0.786 10 T N 0.630 115.287 114.554 0.172 0.000 2.821 10 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 10 T C 1.996 176.935 174.700 0.398 0.000 1.046 10 T CA 0.941 63.206 62.100 0.276 0.000 1.139 10 T CB -0.686 68.294 68.868 0.187 0.000 0.871 10 T HN 0.060 nan 8.240 nan 0.000 0.454 11 L N 0.713 122.092 121.223 0.261 0.000 2.056 11 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 11 L C 2.887 179.891 176.870 0.223 0.000 1.078 11 L CA 1.065 56.041 54.840 0.228 0.000 0.749 11 L CB -0.473 41.667 42.059 0.135 0.000 0.901 11 L HN 0.142 nan 8.230 nan 0.000 0.433 12 E N -0.545 119.771 120.200 0.194 0.000 2.110 12 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 12 E C 1.749 178.466 176.600 0.195 0.000 0.988 12 E CA 1.196 57.683 56.400 0.145 0.000 0.804 12 E CB -0.297 29.479 29.700 0.126 0.000 0.745 12 E HN 0.570 nan 8.360 nan 0.000 0.458 13 W N 1.225 122.592 121.300 0.113 0.000 2.355 13 W HA -0.254 4.405 4.660 -0.000 0.000 0.309 13 W C 2.151 178.830 176.519 0.267 0.000 1.206 13 W CA 1.725 59.168 57.345 0.163 0.000 1.284 13 W CB -0.855 28.695 29.460 0.151 0.000 1.145 13 W HN 0.075 nan 8.180 nan 0.000 0.502 14 F N 1.121 121.020 119.950 -0.084 0.000 2.095 14 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 14 F C 2.026 177.727 175.800 -0.165 0.000 1.104 14 F CA 2.373 60.188 58.000 -0.308 0.000 1.232 14 F CB -0.976 37.979 39.000 -0.076 0.000 0.987 14 F HN -0.096 nan 8.300 nan 0.000 0.475 15 L N 0.486 121.432 121.223 -0.462 0.000 2.191 15 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 15 L C 2.673 179.331 176.870 -0.352 0.000 1.103 15 L CA 1.339 55.851 54.840 -0.547 0.000 0.769 15 L CB -0.944 40.953 42.059 -0.270 0.000 0.908 15 L HN 0.409 nan 8.230 nan 0.000 0.438 16 S N -1.832 113.725 115.700 -0.238 0.000 2.474 16 S HA -0.175 4.294 4.470 -0.001 0.000 0.235 16 S C 1.476 175.850 174.600 -0.376 0.000 0.997 16 S CA 0.785 58.836 58.200 -0.248 0.000 0.949 16 S CB -0.460 62.622 63.200 -0.198 0.000 0.766 16 S HN 0.518 nan 8.310 nan 0.000 0.517 17 H N -0.476 118.390 119.070 -0.340 0.000 2.575 17 H HA 0.433 4.989 4.556 -0.001 0.000 0.267 17 H C 0.411 175.595 175.328 -0.239 0.000 0.966 17 H CA -0.070 55.812 56.048 -0.276 0.000 1.165 17 H CB 0.061 29.627 29.762 -0.327 0.000 1.433 17 H HN 0.397 nan 8.280 nan 0.000 0.544 18 C N 0.542 119.693 119.300 -0.249 0.000 2.345 18 C HA 0.383 4.843 4.460 -0.001 0.000 0.370 18 C C 0.212 175.131 174.990 -0.118 0.000 1.209 18 C CA -0.800 58.080 59.018 -0.229 0.000 2.133 18 C CB 0.640 28.120 27.740 -0.434 0.000 2.293 18 C HN 0.643 nan 8.230 nan 0.000 0.544 19 H N -0.848 118.128 119.070 -0.157 0.000 2.466 19 H HA 0.811 5.366 4.556 -0.001 0.000 0.338 19 H C -1.196 173.951 175.328 -0.302 0.000 1.091 19 H CA -0.707 55.227 56.048 -0.189 0.000 1.207 19 H CB 0.457 30.179 29.762 -0.065 0.000 1.466 19 H HN 0.498 nan 8.280 nan 0.000 0.493 20 I N 3.931 124.245 120.570 -0.427 0.000 2.441 20 I HA 0.306 4.476 4.170 -0.001 0.000 0.295 20 I C -0.317 175.372 176.117 -0.713 0.000 0.994 20 I CA -0.782 60.259 61.300 -0.431 0.000 1.144 20 I CB 1.257 39.135 38.000 -0.203 0.000 1.314 20 I HN 0.662 nan 8.210 nan 0.000 0.445 21 H N 4.205 123.264 119.070 -0.019 0.000 2.928 21 H HA 0.483 5.038 4.556 -0.001 0.000 0.371 21 H C -1.109 174.085 175.328 -0.223 0.000 1.186 21 H CA -1.033 54.927 56.048 -0.148 0.000 1.134 21 H CB 2.128 31.737 29.762 -0.254 0.000 1.824 21 H HN 0.386 nan 8.280 nan 0.000 0.554 22 K N 1.709 122.008 120.400 -0.168 0.000 2.159 22 K HA 0.393 4.713 4.320 -0.001 0.000 0.266 22 K C -1.132 175.292 176.600 -0.295 0.000 0.975 22 K CA -0.486 55.722 56.287 -0.131 0.000 0.865 22 K CB 1.207 33.675 32.500 -0.053 0.000 1.087 22 K HN 0.376 nan 8.250 nan 0.000 0.446 23 Y N 2.617 122.946 120.300 0.047 0.000 2.361 23 Y HA 0.260 4.810 4.550 -0.001 0.000 0.337 23 Y C -2.106 173.803 175.900 0.015 0.000 0.965 23 Y CA -2.434 55.684 58.100 0.030 0.000 1.091 23 Y CB 1.530 40.002 38.460 0.020 0.000 1.182 23 Y HN 0.486 nan 8.280 nan 0.000 0.450 24 P HA 0.094 nan 4.420 nan 0.000 0.274 24 P C -0.362 176.985 177.300 0.078 0.000 1.237 24 P CA -0.425 62.727 63.100 0.087 0.000 0.793 24 P CB 1.205 32.941 31.700 0.060 0.000 0.977 25 S N 1.016 116.743 115.700 0.046 0.000 2.558 25 S HA 0.004 4.474 4.470 -0.001 0.000 0.287 25 S C 0.599 175.212 174.600 0.022 0.000 1.321 25 S CA 0.069 58.285 58.200 0.027 0.000 1.048 25 S CB -0.336 62.872 63.200 0.013 0.000 0.844 25 S HN 0.571 nan 8.310 nan 0.000 0.512 26 K N -1.171 119.234 120.400 0.009 0.000 3.553 26 K HA -0.165 4.155 4.320 -0.001 0.000 0.303 26 K C 0.184 176.784 176.600 -0.001 0.000 1.327 26 K CA 1.132 57.419 56.287 -0.000 0.000 0.983 26 K CB -2.521 29.980 32.500 0.001 0.000 1.275 26 K HN 0.999 nan 8.250 nan 0.000 0.453 27 S N 0.551 116.259 115.700 0.013 0.000 2.580 27 S HA 0.344 4.814 4.470 -0.001 0.000 0.274 27 S C 0.237 174.803 174.600 -0.058 0.000 1.329 27 S CA -0.552 57.661 58.200 0.020 0.000 1.036 27 S CB 1.632 64.894 63.200 0.103 0.000 0.919 27 S HN 0.115 nan 8.310 nan 0.000 0.515 28 T N 3.644 118.154 114.554 -0.074 0.000 2.728 28 T HA 0.330 4.680 4.350 -0.001 0.000 0.296 28 T C 1.162 175.676 174.700 -0.310 0.000 0.940 28 T CA -0.593 61.385 62.100 -0.203 0.000 1.013 28 T CB 0.372 69.083 68.868 -0.262 0.000 0.912 28 T HN 0.566 nan 8.240 nan 0.000 0.484 29 L N 2.938 123.917 121.223 -0.407 0.000 2.127 29 L HA 0.358 4.698 4.340 -0.001 0.000 0.203 29 L C 0.557 177.157 176.870 -0.451 0.000 1.080 29 L CA 0.945 55.452 54.840 -0.556 0.000 0.768 29 L CB -0.026 41.598 42.059 -0.726 0.000 0.924 29 L HN 0.518 nan 8.230 nan 0.000 0.444 30 I N -1.002 119.321 120.570 -0.410 0.000 2.533 30 I HA 0.290 4.460 4.170 -0.001 0.000 0.290 30 I C -0.735 175.205 176.117 -0.294 0.000 1.056 30 I CA -0.585 60.538 61.300 -0.295 0.000 1.057 30 I CB 2.245 40.087 38.000 -0.263 0.000 1.240 30 I HN 0.007 nan 8.210 nan 0.000 0.423 31 H N 5.345 124.364 119.070 -0.086 0.000 2.476 31 H HA 0.235 4.790 4.556 -0.001 0.000 0.328 31 H C -0.473 174.550 175.328 -0.508 0.000 1.073 31 H CA -0.483 55.456 56.048 -0.182 0.000 1.229 31 H CB 1.937 31.696 29.762 -0.006 0.000 1.432 31 H HN 0.567 nan 8.280 nan 0.000 0.477 32 Q N 1.026 120.153 119.800 -1.122 0.000 2.315 32 Q HA 0.146 4.486 4.340 -0.001 0.000 0.289 32 Q C 0.748 176.430 176.000 -0.530 0.000 1.044 32 Q CA 1.087 56.308 55.803 -0.969 0.000 0.920 32 Q CB 0.342 28.054 28.738 -1.711 0.000 1.214 32 Q HN 1.044 nan 8.270 nan 0.000 0.392 33 G N 2.831 111.448 108.800 -0.306 0.000 2.234 33 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.235 33 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.235 33 G C -0.306 174.538 174.900 -0.093 0.000 0.997 33 G CA 0.231 45.230 45.100 -0.168 0.000 0.623 33 G HN 0.671 nan 8.290 nan 0.000 0.514 34 E N 1.329 121.481 120.200 -0.080 0.000 2.392 34 E HA 0.406 4.756 4.350 -0.001 0.000 0.259 34 E C 0.054 176.643 176.600 -0.018 0.000 1.108 34 E CA -0.430 55.953 56.400 -0.029 0.000 0.916 34 E CB 0.514 30.218 29.700 0.008 0.000 0.989 34 E HN 0.080 nan 8.360 nan 0.000 0.432 35 K N 0.850 121.246 120.400 -0.006 0.000 2.401 35 K HA 0.238 4.558 4.320 -0.001 0.000 0.278 35 K C -0.421 176.182 176.600 0.005 0.000 1.018 35 K CA -0.228 56.062 56.287 0.004 0.000 0.981 35 K CB 0.902 33.404 32.500 0.003 0.000 0.933 35 K HN 0.526 nan 8.250 nan 0.000 0.477 36 A N 3.055 125.895 122.820 0.033 0.000 2.252 36 A HA 0.300 4.620 4.320 -0.001 0.000 0.309 36 A C 0.139 177.701 177.584 -0.037 0.000 1.285 36 A CA -0.435 51.623 52.037 0.035 0.000 0.900 36 A CB 0.148 19.244 19.000 0.159 0.000 1.157 36 A HN 0.797 nan 8.150 nan 0.000 0.536 37 E N 1.036 121.012 120.200 -0.374 0.000 2.702 37 E HA 0.093 4.443 4.350 -0.001 0.000 0.225 37 E C -0.242 175.656 176.600 -1.169 0.000 0.942 37 E CA 0.401 56.443 56.400 -0.597 0.000 1.210 37 E CB 1.068 30.637 29.700 -0.217 0.000 1.143 37 E HN 0.768 nan 8.360 nan 0.000 0.544 38 T N -1.200 112.633 114.554 -1.202 0.000 2.903 38 T HA 0.635 4.985 4.350 -0.001 0.000 0.299 38 T C -1.022 173.305 174.700 -0.622 0.000 1.093 38 T CA -0.899 60.680 62.100 -0.869 0.000 1.002 38 T CB 2.212 70.769 68.868 -0.517 0.000 1.127 38 T HN -0.011 nan 8.240 nan 0.000 0.488 39 L N 1.715 122.746 121.223 -0.320 0.000 2.331 39 L HA 0.768 5.107 4.340 -0.001 0.000 0.275 39 L C -1.691 175.068 176.870 -0.184 0.000 1.022 39 L CA -0.782 54.030 54.840 -0.047 0.000 0.812 39 L CB 1.106 43.121 42.059 -0.073 0.000 1.257 39 L HN 0.822 nan 8.230 nan 0.000 0.435 40 Y N 3.214 123.601 120.300 0.145 0.000 2.562 40 Y HA 0.565 5.115 4.550 -0.000 0.000 0.343 40 Y C -1.303 174.764 175.900 0.278 0.000 1.025 40 Y CA -0.353 57.839 58.100 0.152 0.000 1.082 40 Y CB 1.910 40.409 38.460 0.065 0.000 1.264 40 Y HN 0.540 nan 8.280 nan 0.000 0.478 41 Y N 1.897 122.333 120.300 0.226 0.000 2.401 41 Y HA 0.527 5.077 4.550 -0.000 0.000 0.330 41 Y C -1.400 174.518 175.900 0.030 0.000 1.071 41 Y CA -1.135 56.992 58.100 0.045 0.000 1.049 41 Y CB 1.008 39.519 38.460 0.085 0.000 1.239 41 Y HN 0.524 nan 8.280 nan 0.000 0.437 42 I N 7.474 127.788 120.570 -0.426 0.000 2.363 42 I HA 0.081 4.251 4.170 -0.001 0.000 0.292 42 I C 0.478 176.437 176.117 -0.265 0.000 1.075 42 I CA -0.056 61.092 61.300 -0.254 0.000 1.333 42 I CB 0.997 38.859 38.000 -0.229 0.000 1.415 42 I HN 0.633 nan 8.210 nan 0.000 0.502 43 V N 5.100 125.019 119.914 0.009 0.000 2.649 43 V HA -0.007 4.112 4.120 -0.001 0.000 0.248 43 V C 0.545 176.656 176.094 0.028 0.000 1.054 43 V CA 1.180 63.536 62.300 0.092 0.000 1.073 43 V CB -0.453 31.444 31.823 0.123 0.000 0.699 43 V HN 0.777 nan 8.190 nan 0.000 0.463 44 K N -0.766 119.640 120.400 0.009 0.000 2.557 44 K HA 0.569 4.889 4.320 -0.001 0.000 0.257 44 K C -0.455 176.145 176.600 -0.001 0.000 0.933 44 K CA 0.420 56.709 56.287 0.003 0.000 0.820 44 K CB 1.533 34.044 32.500 0.019 0.000 1.330 44 K HN 0.454 nan 8.250 nan 0.000 0.432 45 G N 1.083 109.875 108.800 -0.014 0.000 2.549 45 G HA2 0.199 4.159 3.960 -0.001 0.000 0.404 45 G HA3 0.199 4.159 3.960 -0.001 0.000 0.404 45 G C -1.265 173.614 174.900 -0.034 0.000 1.292 45 G CA -0.336 44.755 45.100 -0.016 0.000 0.935 45 G HN 1.658 nan 8.290 nan 0.000 0.512 46 S N -1.659 114.021 115.700 -0.032 0.000 2.546 46 S HA 0.940 5.409 4.470 -0.001 0.000 0.274 46 S C -0.301 174.293 174.600 -0.010 0.000 1.121 46 S CA 0.271 58.451 58.200 -0.034 0.000 0.887 46 S CB 1.867 65.026 63.200 -0.067 0.000 1.094 46 S HN 2.404 nan 8.310 nan 0.000 0.474 47 V N -1.521 118.407 119.914 0.023 0.000 3.141 47 V HA 1.045 5.165 4.120 -0.001 0.000 0.312 47 V C -0.327 175.858 176.094 0.152 0.000 1.157 47 V CA -0.957 61.366 62.300 0.038 0.000 1.041 47 V CB 1.216 33.015 31.823 -0.040 0.000 1.071 47 V HN 1.634 nan 8.190 nan 0.000 0.441 48 A N 1.467 124.354 122.820 0.112 0.000 2.318 48 A HA 0.819 5.139 4.320 -0.001 0.000 0.317 48 A C -0.668 176.902 177.584 -0.023 0.000 1.159 48 A CA -0.662 51.417 52.037 0.071 0.000 0.799 48 A CB 1.474 20.521 19.000 0.079 0.000 1.194 48 A HN 1.294 nan 8.150 nan 0.000 0.479 49 V N 3.835 123.712 119.914 -0.063 0.000 2.406 49 V HA 0.521 4.641 4.120 -0.001 0.000 0.272 49 V C -0.219 175.856 176.094 -0.032 0.000 1.043 49 V CA -0.045 62.235 62.300 -0.033 0.000 0.915 49 V CB 0.270 32.073 31.823 -0.032 0.000 0.988 49 V HN 0.848 nan 8.190 nan 0.000 0.466 50 L N 5.100 126.352 121.223 0.049 0.000 2.415 50 L HA 0.889 5.229 4.340 -0.001 0.000 0.256 50 L C -0.600 176.401 176.870 0.218 0.000 1.010 50 L CA -0.806 54.074 54.840 0.065 0.000 0.826 50 L CB 2.071 44.132 42.059 0.002 0.000 1.405 50 L HN 0.583 nan 8.230 nan 0.000 0.410 51 I N -1.686 118.983 120.570 0.164 0.000 3.108 51 I HA 0.798 4.968 4.170 -0.001 0.000 0.312 51 I C -0.986 175.227 176.117 0.159 0.000 1.095 51 I CA -0.909 60.550 61.300 0.265 0.000 1.000 51 I CB 2.309 40.396 38.000 0.145 0.000 1.229 51 I HN 0.669 nan 8.210 nan 0.000 0.454 52 K N 1.281 121.808 120.400 0.211 0.000 2.508 52 K HA 0.364 4.684 4.320 -0.001 0.000 0.260 52 K C -1.590 175.059 176.600 0.081 0.000 0.949 52 K CA -0.866 55.454 56.287 0.056 0.000 0.834 52 K CB 2.070 34.513 32.500 -0.095 0.000 1.365 52 K HN 0.778 nan 8.250 nan 0.000 0.437 53 D N 0.530 120.948 120.400 0.029 0.000 2.451 53 D HA 0.027 4.666 4.640 -0.001 0.000 0.259 53 D C 0.666 176.986 176.300 0.033 0.000 1.201 53 D CA -0.242 53.777 54.000 0.032 0.000 1.028 53 D CB 0.600 41.407 40.800 0.011 0.000 1.095 53 D HN 0.375 nan 8.370 nan 0.000 0.539 54 E N -0.004 120.214 120.200 0.031 0.000 2.233 54 E HA -0.224 4.125 4.350 -0.001 0.000 0.199 54 E C 1.090 177.699 176.600 0.016 0.000 1.004 54 E CA 1.321 57.739 56.400 0.030 0.000 0.819 54 E CB -0.160 29.553 29.700 0.022 0.000 0.738 54 E HN 0.672 nan 8.360 nan 0.000 0.478 55 E N -1.043 119.159 120.200 0.003 0.000 2.481 55 E HA 0.220 4.569 4.350 -0.001 0.000 0.198 55 E C 0.892 177.476 176.600 -0.026 0.000 1.027 55 E CA 0.336 56.730 56.400 -0.009 0.000 0.900 55 E CB 0.689 30.383 29.700 -0.010 0.000 0.993 55 E HN 0.313 nan 8.360 nan 0.000 0.482 56 G N 2.446 111.225 108.800 -0.035 0.000 2.176 56 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.232 56 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.232 56 G C 0.255 175.106 174.900 -0.083 0.000 0.986 56 G CA 0.062 45.115 45.100 -0.078 0.000 0.643 56 G HN 0.201 nan 8.290 nan 0.000 0.522 57 K N 1.284 121.653 120.400 -0.052 0.000 2.412 57 K HA 0.368 4.687 4.320 -0.001 0.000 0.281 57 K C 0.358 176.924 176.600 -0.056 0.000 1.027 57 K CA 0.092 56.350 56.287 -0.049 0.000 0.989 57 K CB 0.216 32.697 32.500 -0.030 0.000 0.935 57 K HN 0.466 nan 8.250 nan 0.000 0.475 58 E N 3.636 123.795 120.200 -0.067 0.000 2.248 58 E HA 0.307 4.657 4.350 -0.001 0.000 0.272 58 E C -0.662 175.908 176.600 -0.051 0.000 1.008 58 E CA -0.660 55.697 56.400 -0.072 0.000 0.856 58 E CB 1.704 31.345 29.700 -0.098 0.000 1.120 58 E HN 0.486 nan 8.360 nan 0.000 0.397 59 M N 2.823 122.396 119.600 -0.044 0.000 2.324 59 M HA 0.386 4.865 4.480 -0.001 0.000 0.288 59 M C -1.893 174.367 176.300 -0.066 0.000 1.097 59 M CA -0.412 54.859 55.300 -0.048 0.000 0.928 59 M CB 1.289 33.870 32.600 -0.031 0.000 1.648 59 M HN 0.484 nan 8.290 nan 0.000 0.460 60 I N 5.804 126.305 120.570 -0.115 0.000 2.325 60 I HA 0.115 4.285 4.170 -0.001 0.000 0.291 60 I C 0.662 176.680 176.117 -0.165 0.000 1.019 60 I CA -0.239 60.949 61.300 -0.187 0.000 1.302 60 I CB 1.284 39.064 38.000 -0.367 0.000 1.401 60 I HN 0.865 nan 8.210 nan 0.000 0.485 61 L N 4.196 125.346 121.223 -0.122 0.000 2.179 61 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 61 L C 0.898 177.703 176.870 -0.108 0.000 1.096 61 L CA 0.905 55.694 54.840 -0.085 0.000 0.779 61 L CB -0.060 41.972 42.059 -0.044 0.000 0.922 61 L HN 0.697 nan 8.230 nan 0.000 0.443 62 S N -2.858 112.743 115.700 -0.165 0.000 2.622 62 S HA 0.368 4.838 4.470 -0.001 0.000 0.275 62 S C -1.747 172.742 174.600 -0.185 0.000 1.112 62 S CA -0.738 57.374 58.200 -0.147 0.000 0.837 62 S CB 0.576 63.751 63.200 -0.042 0.000 1.082 62 S HN -0.046 nan 8.310 nan 0.000 0.456 63 Y N 1.702 121.996 120.300 -0.010 0.000 2.387 63 Y HA 0.746 5.296 4.550 -0.001 0.000 0.330 63 Y C 0.176 176.063 175.900 -0.022 0.000 1.133 63 Y CA -0.673 57.416 58.100 -0.019 0.000 1.152 63 Y CB 1.322 39.771 38.460 -0.018 0.000 1.215 63 Y HN 0.585 nan 8.280 nan 0.000 0.466 64 L N 3.178 124.489 121.223 0.146 0.000 2.388 64 L HA 0.558 4.898 4.340 -0.001 0.000 0.264 64 L C -0.609 176.268 176.870 0.013 0.000 0.998 64 L CA -0.806 54.065 54.840 0.051 0.000 0.817 64 L CB 2.106 44.173 42.059 0.014 0.000 1.338 64 L HN 0.690 nan 8.230 nan 0.000 0.414 65 N N 0.153 118.836 118.700 -0.028 0.000 3.167 65 N HA 0.213 4.953 4.740 -0.001 0.000 0.323 65 N C -1.160 174.282 175.510 -0.113 0.000 1.478 65 N CA -0.813 52.203 53.050 -0.057 0.000 0.753 65 N CB 1.021 39.483 38.487 -0.041 0.000 1.721 65 N HN 0.536 nan 8.380 nan 0.000 0.618 66 Q N -0.035 119.704 119.800 -0.103 0.000 2.283 66 Q HA 0.161 4.500 4.340 -0.001 0.000 0.301 66 Q C 0.691 176.572 176.000 -0.197 0.000 1.063 66 Q CA 1.451 57.170 55.803 -0.140 0.000 0.952 66 Q CB -0.113 28.584 28.738 -0.067 0.000 1.166 66 Q HN 0.861 nan 8.270 nan 0.000 0.381 67 G N 3.432 111.991 108.800 -0.403 0.000 2.195 67 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.246 67 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.246 67 G C -0.468 174.101 174.900 -0.551 0.000 0.984 67 G CA 0.088 44.930 45.100 -0.429 0.000 0.633 67 G HN 0.690 nan 8.290 nan 0.000 0.525 68 D N 0.221 120.323 120.400 -0.497 0.000 2.210 68 D HA 0.588 5.228 4.640 -0.001 0.000 0.249 68 D C 0.298 176.391 176.300 -0.345 0.000 1.078 68 D CA -0.235 53.596 54.000 -0.283 0.000 0.875 68 D CB 0.790 41.525 40.800 -0.109 0.000 1.175 68 D HN 0.041 nan 8.370 nan 0.000 0.440 69 F N 1.297 121.229 119.950 -0.029 0.000 2.382 69 F HA 0.393 4.919 4.527 -0.000 0.000 0.331 69 F C 0.890 176.721 175.800 0.052 0.000 1.121 69 F CA -0.186 57.858 58.000 0.074 0.000 1.183 69 F CB 0.673 39.724 39.000 0.086 0.000 1.207 69 F HN 0.064 nan 8.300 nan 0.000 0.555 70 I N -0.202 120.556 120.570 0.313 0.000 2.969 70 I HA 0.517 4.686 4.170 -0.001 0.000 0.307 70 I C 0.526 176.817 176.117 0.290 0.000 1.149 70 I CA -1.236 60.184 61.300 0.200 0.000 1.008 70 I CB 1.876 39.913 38.000 0.062 0.000 1.232 70 I HN 0.649 nan 8.210 nan 0.000 0.435 71 G N 2.560 111.487 108.800 0.211 0.000 2.225 71 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.267 71 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.267 71 G C 0.737 175.798 174.900 0.268 0.000 1.024 71 G CA 0.711 45.971 45.100 0.267 0.000 0.784 71 G HN 0.921 nan 8.290 nan 0.000 0.507 72 E N -0.106 120.198 120.200 0.172 0.000 2.442 72 E HA 0.067 4.417 4.350 -0.001 0.000 0.195 72 E C 2.334 178.965 176.600 0.052 0.000 1.030 72 E CA 0.337 56.779 56.400 0.069 0.000 0.869 72 E CB -0.358 29.355 29.700 0.022 0.000 0.857 72 E HN 0.568 nan 8.360 nan 0.000 0.505 73 L N 0.661 121.950 121.223 0.110 0.000 2.456 73 L HA 0.055 4.395 4.340 -0.001 0.000 0.224 73 L C 2.115 179.041 176.870 0.095 0.000 1.148 73 L CA 1.113 56.022 54.840 0.115 0.000 0.825 73 L CB -0.275 41.836 42.059 0.086 0.000 0.937 73 L HN 0.223 nan 8.230 nan 0.000 0.450 74 G N -0.690 108.159 108.800 0.082 0.000 3.126 74 G HA2 0.009 3.968 3.960 -0.001 0.000 0.224 74 G HA3 0.009 3.968 3.960 -0.001 0.000 0.224 74 G C 1.318 176.048 174.900 -0.283 0.000 1.142 74 G CA -0.273 44.871 45.100 0.073 0.000 0.759 74 G HN 0.172 nan 8.290 nan 0.000 0.550 75 L N -0.540 120.191 121.223 -0.820 0.000 2.201 75 L HA 0.261 4.601 4.340 -0.001 0.000 0.212 75 L C 1.641 177.921 176.870 -0.983 0.000 1.105 75 L CA 1.547 55.492 54.840 -1.492 0.000 0.775 75 L CB -0.360 40.762 42.059 -1.562 0.000 0.913 75 L HN 0.187 nan 8.230 nan 0.000 0.440 76 F N -0.484 119.322 119.950 -0.239 0.000 2.765 76 F HA 0.311 4.838 4.527 -0.001 0.000 0.302 76 F C 0.756 176.508 175.800 -0.079 0.000 1.111 76 F CA -0.126 57.797 58.000 -0.129 0.000 1.359 76 F CB 0.051 38.993 39.000 -0.096 0.000 1.097 76 F HN 0.115 nan 8.300 nan 0.000 0.577 77 E N 0.578 120.801 120.200 0.037 0.000 2.343 77 E HA 0.180 4.529 4.350 -0.001 0.000 0.286 77 E C -0.937 175.684 176.600 0.034 0.000 0.915 77 E CA -0.422 56.005 56.400 0.044 0.000 0.784 77 E CB 1.324 31.061 29.700 0.061 0.000 1.251 77 E HN 0.149 nan 8.360 nan 0.000 0.407 78 E N 1.059 121.283 120.200 0.040 0.000 2.392 78 E HA 0.346 4.696 4.350 -0.001 0.000 0.256 78 E C 0.649 177.281 176.600 0.053 0.000 1.145 78 E CA 0.768 57.204 56.400 0.060 0.000 0.929 78 E CB 0.700 30.433 29.700 0.054 0.000 0.998 78 E HN 0.823 nan 8.360 nan 0.000 0.442 79 G N 0.966 109.800 108.800 0.058 0.000 2.143 79 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.249 79 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.249 79 G C 0.071 174.995 174.900 0.041 0.000 0.981 79 G CA 0.113 45.238 45.100 0.042 0.000 0.665 79 G HN 0.419 nan 8.290 nan 0.000 0.528 80 Q N -0.121 119.714 119.800 0.058 0.000 2.212 80 Q HA 0.607 4.947 4.340 -0.001 0.000 0.238 80 Q C 0.008 176.035 176.000 0.045 0.000 0.955 80 Q CA -0.311 55.523 55.803 0.051 0.000 0.906 80 Q CB 1.160 29.936 28.738 0.065 0.000 1.215 80 Q HN 0.558 nan 8.270 nan 0.000 0.478 81 E N 0.725 120.937 120.200 0.021 0.000 2.235 81 E HA 0.314 4.663 4.350 -0.001 0.000 0.265 81 E C -0.854 175.738 176.600 -0.013 0.000 0.940 81 E CA -1.011 55.386 56.400 -0.004 0.000 0.819 81 E CB 1.198 30.880 29.700 -0.031 0.000 1.206 81 E HN 0.165 nan 8.360 nan 0.000 0.409 82 R N 1.088 121.565 120.500 -0.039 0.000 2.522 82 R HA -0.010 4.330 4.340 -0.001 0.000 0.284 82 R C 0.928 177.159 176.300 -0.114 0.000 1.032 82 R CA 0.184 56.247 56.100 -0.062 0.000 1.049 82 R CB 0.238 30.478 30.300 -0.099 0.000 0.956 82 R HN 0.693 nan 8.270 nan 0.000 0.422 83 S N 0.803 116.456 115.700 -0.078 0.000 2.522 83 S HA 0.181 4.650 4.470 -0.001 0.000 0.227 83 S C 0.726 175.251 174.600 -0.125 0.000 0.986 83 S CA 0.344 58.494 58.200 -0.084 0.000 0.929 83 S CB 0.310 63.490 63.200 -0.033 0.000 0.769 83 S HN 0.736 nan 8.310 nan 0.000 0.529 84 A N -0.507 122.215 122.820 -0.163 0.000 2.564 84 A HA 0.546 4.866 4.320 -0.001 0.000 0.291 84 A C -1.509 175.967 177.584 -0.180 0.000 1.102 84 A CA -0.980 50.972 52.037 -0.142 0.000 0.660 84 A CB 0.072 19.070 19.000 -0.004 0.000 1.283 84 A HN 0.368 nan 8.150 nan 0.000 0.430 85 W N 0.437 121.702 121.300 -0.058 0.000 2.303 85 W HA 0.551 5.211 4.660 -0.000 0.000 0.334 85 W C -0.869 175.571 176.519 -0.133 0.000 1.197 85 W CA -0.208 57.077 57.345 -0.100 0.000 1.262 85 W CB 1.774 31.183 29.460 -0.086 0.000 1.153 85 W HN 0.456 nan 8.180 nan 0.000 0.596 86 V N 3.557 123.488 119.914 0.029 0.000 2.482 86 V HA 0.380 4.500 4.120 -0.001 0.000 0.295 86 V C -0.073 175.951 176.094 -0.116 0.000 1.026 86 V CA -0.949 61.307 62.300 -0.073 0.000 0.856 86 V CB 1.642 33.359 31.823 -0.177 0.000 1.001 86 V HN 0.469 nan 8.190 nan 0.000 0.424 87 R N 3.593 124.049 120.500 -0.074 0.000 2.562 87 R HA 0.795 5.134 4.340 -0.001 0.000 0.298 87 R C -0.087 176.175 176.300 -0.063 0.000 0.961 87 R CA -0.466 55.584 56.100 -0.083 0.000 0.881 87 R CB 1.869 32.136 30.300 -0.054 0.000 1.159 87 R HN 0.801 nan 8.270 nan 0.000 0.450 88 A N 3.800 126.574 122.820 -0.076 0.000 2.488 88 A HA 0.098 4.418 4.320 -0.001 0.000 0.249 88 A C 0.591 178.172 177.584 -0.005 0.000 1.083 88 A CA -0.128 51.884 52.037 -0.041 0.000 0.768 88 A CB 0.583 19.572 19.000 -0.019 0.000 1.017 88 A HN 0.795 nan 8.150 nan 0.000 0.496 89 K N 0.701 121.105 120.400 0.007 0.000 2.168 89 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 89 K C 1.046 177.637 176.600 -0.014 0.000 1.049 89 K CA 1.858 58.149 56.287 0.007 0.000 0.974 89 K CB -0.020 32.477 32.500 -0.005 0.000 0.792 89 K HN 0.938 nan 8.250 nan 0.000 0.463 90 T N -2.849 111.696 114.554 -0.015 0.000 2.773 90 T HA 0.694 5.044 4.350 -0.001 0.000 0.278 90 T C -0.382 174.324 174.700 0.011 0.000 1.011 90 T CA -0.794 61.300 62.100 -0.011 0.000 1.014 90 T CB 1.526 70.379 68.868 -0.025 0.000 1.293 90 T HN 0.085 nan 8.240 nan 0.000 0.554 91 A N -0.135 122.695 122.820 0.018 0.000 2.511 91 A HA 0.527 4.846 4.320 -0.001 0.000 0.242 91 A C 0.292 177.905 177.584 0.049 0.000 1.069 91 A CA -0.486 51.574 52.037 0.039 0.000 0.763 91 A CB -1.041 17.977 19.000 0.029 0.000 1.001 91 A HN 0.963 nan 8.150 nan 0.000 0.498 92 C N 0.968 120.324 119.300 0.093 0.000 2.779 92 C HA 0.721 5.181 4.460 -0.001 0.000 0.314 92 C C 0.045 175.125 174.990 0.150 0.000 1.231 92 C CA -0.531 58.551 59.018 0.107 0.000 1.652 92 C CB 1.620 29.425 27.740 0.108 0.000 2.198 92 C HN 0.938 nan 8.230 nan 0.000 0.483 93 E N 1.225 121.495 120.200 0.118 0.000 2.220 93 E HA 0.661 5.010 4.350 -0.001 0.000 0.256 93 E C -1.715 174.970 176.600 0.142 0.000 0.881 93 E CA -0.174 56.293 56.400 0.111 0.000 0.766 93 E CB 1.114 30.846 29.700 0.055 0.000 1.187 93 E HN 0.517 nan 8.360 nan 0.000 0.419 94 V N 2.859 122.910 119.914 0.229 0.000 2.588 94 V HA 0.676 4.796 4.120 -0.001 0.000 0.304 94 V C -0.009 176.208 176.094 0.206 0.000 1.042 94 V CA -0.847 61.599 62.300 0.244 0.000 0.877 94 V CB 1.503 33.514 31.823 0.313 0.000 0.996 94 V HN 0.814 nan 8.190 nan 0.000 0.425 95 A N 3.451 126.362 122.820 0.152 0.000 2.304 95 A HA 0.808 5.127 4.320 -0.001 0.000 0.301 95 A C -0.244 177.317 177.584 -0.038 0.000 1.132 95 A CA -0.345 51.686 52.037 -0.010 0.000 0.819 95 A CB 0.964 19.933 19.000 -0.051 0.000 1.094 95 A HN 0.918 nan 8.150 nan 0.000 0.492 96 E N 0.677 120.670 120.200 -0.345 0.000 2.340 96 E HA 0.722 5.072 4.350 -0.001 0.000 0.273 96 E C -1.822 174.517 176.600 -0.435 0.000 0.891 96 E CA -0.546 55.546 56.400 -0.513 0.000 0.757 96 E CB 1.798 31.102 29.700 -0.661 0.000 1.231 96 E HN 0.674 nan 8.360 nan 0.000 0.439 97 I N 2.133 122.548 120.570 -0.258 0.000 2.841 97 I HA 0.281 4.450 4.170 -0.001 0.000 0.298 97 I C -0.851 175.232 176.117 -0.055 0.000 1.304 97 I CA -0.517 60.747 61.300 -0.059 0.000 1.019 97 I CB 2.064 40.075 38.000 0.019 0.000 1.282 97 I HN 0.731 nan 8.210 nan 0.000 0.432 98 S N 5.036 120.742 115.700 0.009 0.000 2.585 98 S HA 0.215 4.685 4.470 -0.001 0.000 0.273 98 S C 0.870 175.535 174.600 0.108 0.000 1.339 98 S CA -0.127 58.056 58.200 -0.029 0.000 1.028 98 S CB 0.612 63.814 63.200 0.003 0.000 0.906 98 S HN 0.691 nan 8.310 nan 0.000 0.528 99 Y N 1.100 121.403 120.300 0.005 0.000 2.224 99 Y HA -0.167 4.382 4.550 -0.001 0.000 0.289 99 Y C 2.675 178.611 175.900 0.059 0.000 1.146 99 Y CA 1.229 59.342 58.100 0.023 0.000 1.182 99 Y CB -0.173 38.266 38.460 -0.036 0.000 0.983 99 Y HN 0.748 nan 8.280 nan 0.000 0.524 100 K N 1.286 121.802 120.400 0.194 0.000 2.032 100 K HA -0.260 4.060 4.320 -0.001 0.000 0.209 100 K C 2.160 178.820 176.600 0.100 0.000 1.048 100 K CA 1.812 58.167 56.287 0.114 0.000 0.927 100 K CB -0.144 32.400 32.500 0.073 0.000 0.712 100 K HN 0.130 nan 8.250 nan 0.000 0.441 101 K N -0.297 120.169 120.400 0.110 0.000 2.057 101 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 101 K C 2.038 178.699 176.600 0.102 0.000 1.050 101 K CA 1.324 57.663 56.287 0.087 0.000 0.935 101 K CB -0.228 32.326 32.500 0.089 0.000 0.715 101 K HN 0.174 nan 8.250 nan 0.000 0.439 102 F N 1.545 121.511 119.950 0.027 0.000 2.126 102 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 102 F C 2.187 177.978 175.800 -0.015 0.000 1.096 102 F CA 1.390 59.405 58.000 0.025 0.000 1.255 102 F CB 0.098 39.142 39.000 0.073 0.000 0.997 102 F HN -0.027 nan 8.300 nan 0.000 0.479 103 R N -0.094 120.413 120.500 0.010 0.000 2.096 103 R HA -0.195 4.145 4.340 -0.001 0.000 0.235 103 R C 2.191 178.426 176.300 -0.109 0.000 1.127 103 R CA 1.847 57.892 56.100 -0.090 0.000 0.968 103 R CB -0.410 29.881 30.300 -0.016 0.000 0.861 103 R HN 0.469 nan 8.270 nan 0.000 0.440 104 Q N 0.250 120.010 119.800 -0.065 0.000 2.079 104 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 104 Q C 2.167 178.126 176.000 -0.069 0.000 0.974 104 Q CA 1.133 56.907 55.803 -0.048 0.000 0.840 104 Q CB -0.033 28.693 28.738 -0.020 0.000 0.898 104 Q HN 0.360 nan 8.270 nan 0.000 0.430 105 L N 0.246 121.373 121.223 -0.161 0.000 2.083 105 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 105 L C 2.280 179.133 176.870 -0.028 0.000 1.083 105 L CA 0.919 55.682 54.840 -0.129 0.000 0.752 105 L CB -0.453 41.343 42.059 -0.440 0.000 0.899 105 L HN 0.275 nan 8.230 nan 0.000 0.433 106 I N -0.531 119.880 120.570 -0.266 0.000 2.286 106 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 106 I C 2.676 178.746 176.117 -0.078 0.000 1.115 106 I CA 1.006 62.174 61.300 -0.220 0.000 1.392 106 I CB -0.290 37.533 38.000 -0.296 0.000 1.065 106 I HN 0.371 nan 8.210 nan 0.000 0.418 107 Q N 0.157 119.924 119.800 -0.055 0.000 2.170 107 Q HA -0.115 4.225 4.340 -0.001 0.000 0.203 107 Q C 2.462 178.458 176.000 -0.006 0.000 0.976 107 Q CA 1.278 57.066 55.803 -0.024 0.000 0.858 107 Q CB -0.372 28.357 28.738 -0.016 0.000 0.907 107 Q HN 0.425 nan 8.270 nan 0.000 0.433 108 V N 0.793 120.727 119.914 0.032 0.000 2.346 108 V HA -0.092 4.027 4.120 -0.001 0.000 0.244 108 V C 1.027 177.079 176.094 -0.070 0.000 1.037 108 V CA 1.163 63.476 62.300 0.021 0.000 1.029 108 V CB -0.229 31.680 31.823 0.144 0.000 0.663 108 V HN 0.380 nan 8.190 nan 0.000 0.454 109 N N -0.528 118.149 118.700 -0.038 0.000 2.594 109 N HA 0.232 4.972 4.740 -0.001 0.000 0.280 109 N C -2.529 172.969 175.510 -0.021 0.000 1.156 109 N CA -1.175 51.811 53.050 -0.106 0.000 0.831 109 N CB 2.322 40.616 38.487 -0.321 0.000 1.379 109 N HN -0.067 nan 8.380 nan 0.000 0.536 110 P HA -0.100 nan 4.420 nan 0.000 0.223 110 P C 0.340 177.633 177.300 -0.011 0.000 1.144 110 P CA 0.794 63.876 63.100 -0.029 0.000 0.783 110 P CB 0.261 31.945 31.700 -0.026 0.000 0.771 111 D N -0.644 119.756 120.400 -0.000 0.000 2.182 111 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 111 D C 1.740 178.074 176.300 0.056 0.000 0.986 111 D CA 0.991 55.006 54.000 0.025 0.000 0.847 111 D CB -0.494 40.320 40.800 0.023 0.000 0.942 111 D HN 0.181 nan 8.370 nan 0.000 0.467 112 I N 0.656 121.269 120.570 0.071 0.000 2.493 112 I HA -0.175 3.995 4.170 -0.001 0.000 0.254 112 I C 1.905 178.033 176.117 0.018 0.000 1.160 112 I CA 0.602 61.945 61.300 0.072 0.000 1.445 112 I CB -0.017 38.026 38.000 0.072 0.000 1.086 112 I HN -0.091 nan 8.210 nan 0.000 0.433 113 L N -0.594 120.615 121.223 -0.023 0.000 2.131 113 L HA -0.028 4.312 4.340 -0.001 0.000 0.206 113 L C 2.250 179.134 176.870 0.023 0.000 1.087 113 L CA 1.575 56.418 54.840 0.005 0.000 0.767 113 L CB -0.649 41.409 42.059 -0.002 0.000 0.917 113 L HN 0.243 nan 8.230 nan 0.000 0.441 114 M N -0.369 119.246 119.600 0.025 0.000 2.117 114 M HA -0.180 4.300 4.480 -0.001 0.000 0.262 114 M C 2.373 178.704 176.300 0.052 0.000 1.065 114 M CA 1.722 57.041 55.300 0.031 0.000 1.114 114 M CB -0.281 32.337 32.600 0.030 0.000 1.361 114 M HN 0.142 nan 8.290 nan 0.000 0.408 115 R N -0.874 119.675 120.500 0.081 0.000 2.081 115 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 115 R C 2.068 178.459 176.300 0.152 0.000 1.131 115 R CA 1.584 57.775 56.100 0.152 0.000 0.960 115 R CB -0.829 29.615 30.300 0.240 0.000 0.856 115 R HN 0.337 nan 8.270 nan 0.000 0.436 116 L N 0.541 121.747 121.223 -0.027 0.000 2.056 116 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 116 L C 1.897 178.747 176.870 -0.032 0.000 1.078 116 L CA 1.821 56.518 54.840 -0.237 0.000 0.749 116 L CB -0.442 41.284 42.059 -0.556 0.000 0.901 116 L HN -0.016 nan 8.230 nan 0.000 0.433 117 S N 0.110 115.812 115.700 0.003 0.000 2.382 117 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 117 S C 2.125 176.737 174.600 0.021 0.000 1.027 117 S CA 1.074 59.280 58.200 0.009 0.000 0.991 117 S CB -0.687 62.511 63.200 -0.003 0.000 0.823 117 S HN 0.676 nan 8.310 nan 0.000 0.469 118 A N 1.349 124.195 122.820 0.043 0.000 1.940 118 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 118 A C 2.124 179.746 177.584 0.064 0.000 1.176 118 A CA 1.544 53.612 52.037 0.052 0.000 0.631 118 A CB -0.596 18.446 19.000 0.070 0.000 0.814 118 A HN 0.547 nan 8.150 nan 0.000 0.446 119 Q N -1.273 118.583 119.800 0.094 0.000 2.123 119 Q HA -0.034 4.306 4.340 -0.001 0.000 0.199 119 Q C 2.211 178.254 176.000 0.072 0.000 0.966 119 Q CA 1.374 57.240 55.803 0.105 0.000 0.845 119 Q CB -0.203 28.644 28.738 0.183 0.000 0.907 119 Q HN 0.702 nan 8.270 nan 0.000 0.439 120 M N -0.156 119.477 119.600 0.054 0.000 2.159 120 M HA -0.175 4.305 4.480 -0.001 0.000 0.263 120 M C 2.299 178.608 176.300 0.015 0.000 1.063 120 M CA 1.356 56.675 55.300 0.032 0.000 1.110 120 M CB -0.267 32.341 32.600 0.013 0.000 1.374 120 M HN 0.255 nan 8.290 nan 0.000 0.411 121 A N 0.269 123.096 122.820 0.011 0.000 1.877 121 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 121 A C 2.077 179.669 177.584 0.014 0.000 1.186 121 A CA 1.956 53.996 52.037 0.004 0.000 0.620 121 A CB -0.600 18.402 19.000 0.004 0.000 0.822 121 A HN 0.363 nan 8.150 nan 0.000 0.443 122 R N 0.150 120.665 120.500 0.026 0.000 2.081 122 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 122 R C 2.170 178.485 176.300 0.025 0.000 1.131 122 R CA 1.853 57.970 56.100 0.028 0.000 0.960 122 R CB -0.566 29.757 30.300 0.038 0.000 0.856 122 R HN 0.578 nan 8.270 nan 0.000 0.436 123 R N -0.424 120.093 120.500 0.028 0.000 2.096 123 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 123 R C 2.104 178.411 176.300 0.013 0.000 1.127 123 R CA 1.342 57.456 56.100 0.023 0.000 0.968 123 R CB -0.549 29.769 30.300 0.030 0.000 0.861 123 R HN 0.156 nan 8.270 nan 0.000 0.440 124 L N 1.416 122.644 121.223 0.008 0.000 2.093 124 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 124 L C 1.999 178.870 176.870 0.003 0.000 1.085 124 L CA 1.743 56.584 54.840 0.001 0.000 0.755 124 L CB -0.352 41.703 42.059 -0.007 0.000 0.904 124 L HN 0.146 nan 8.230 nan 0.000 0.435 125 Q N -1.429 118.376 119.800 0.008 0.000 2.020 125 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 125 Q C 2.158 178.166 176.000 0.013 0.000 0.982 125 Q CA 1.982 57.791 55.803 0.011 0.000 0.838 125 Q CB -0.355 28.392 28.738 0.014 0.000 0.899 125 Q HN 0.424 nan 8.270 nan 0.000 0.423 126 V N 0.588 120.510 119.914 0.014 0.000 2.343 126 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 126 V C 2.157 178.255 176.094 0.006 0.000 1.051 126 V CA 2.143 64.451 62.300 0.013 0.000 1.036 126 V CB -0.782 31.051 31.823 0.016 0.000 0.654 126 V HN 0.441 nan 8.190 nan 0.000 0.451 127 T N -0.459 114.096 114.554 0.001 0.000 2.821 127 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 127 T C 2.119 176.813 174.700 -0.010 0.000 1.046 127 T CA 1.660 63.755 62.100 -0.007 0.000 1.139 127 T CB -0.211 68.652 68.868 -0.009 0.000 0.871 127 T HN 0.475 nan 8.240 nan 0.000 0.454 128 S N 0.998 116.695 115.700 -0.005 0.000 2.383 128 S HA -0.110 4.360 4.470 -0.001 0.000 0.227 128 S C 2.057 176.658 174.600 0.000 0.000 1.026 128 S CA 0.999 59.196 58.200 -0.006 0.000 0.981 128 S CB -0.227 62.974 63.200 0.001 0.000 0.818 128 S HN 0.655 nan 8.310 nan 0.000 0.472 129 E N 1.380 121.587 120.200 0.012 0.000 2.106 129 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 129 E C 2.043 178.652 176.600 0.015 0.000 0.984 129 E CA 1.012 57.427 56.400 0.026 0.000 0.806 129 E CB -0.062 29.655 29.700 0.029 0.000 0.750 129 E HN 0.382 nan 8.360 nan 0.000 0.458 130 K N 0.126 120.525 120.400 -0.002 0.000 2.057 130 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 130 K C 2.066 178.643 176.600 -0.038 0.000 1.049 130 K CA 1.183 57.462 56.287 -0.014 0.000 0.931 130 K CB 0.079 32.567 32.500 -0.020 0.000 0.714 130 K HN 0.035 nan 8.250 nan 0.000 0.440 131 V N 0.622 120.505 119.914 -0.051 0.000 2.343 131 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 131 V C 2.343 178.337 176.094 -0.166 0.000 1.051 131 V CA 2.185 64.429 62.300 -0.093 0.000 1.036 131 V CB -0.868 30.906 31.823 -0.082 0.000 0.654 131 V HN 0.604 nan 8.190 nan 0.000 0.451 132 G N -0.156 108.566 108.800 -0.131 0.000 2.446 132 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 132 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 132 G C 1.383 176.182 174.900 -0.170 0.000 1.168 132 G CA 1.220 46.194 45.100 -0.211 0.000 0.771 132 G HN 0.618 nan 8.290 nan 0.000 0.551 133 N N 0.054 118.757 118.700 0.005 0.000 2.166 133 N HA -0.029 4.711 4.740 -0.001 0.000 0.186 133 N C 2.188 177.693 175.510 -0.009 0.000 1.019 133 N CA 0.695 53.778 53.050 0.055 0.000 0.856 133 N CB -0.172 38.343 38.487 0.046 0.000 0.993 133 N HN 0.254 nan 8.380 nan 0.000 0.426 134 L N 0.237 121.418 121.223 -0.069 0.000 2.141 134 L HA -0.042 4.297 4.340 -0.001 0.000 0.209 134 L C 2.420 179.221 176.870 -0.116 0.000 1.094 134 L CA 0.633 55.429 54.840 -0.073 0.000 0.763 134 L CB -0.358 41.657 42.059 -0.073 0.000 0.908 134 L HN 0.225 nan 8.230 nan 0.000 0.437 135 A N -0.440 122.228 122.820 -0.254 0.000 1.930 135 A HA -0.074 4.246 4.320 -0.001 0.000 0.215 135 A C 1.745 179.182 177.584 -0.245 0.000 1.176 135 A CA 1.040 52.869 52.037 -0.347 0.000 0.632 135 A CB -0.405 18.221 19.000 -0.623 0.000 0.819 135 A HN 0.330 nan 8.150 nan 0.000 0.445 136 F N -0.515 119.434 119.950 -0.002 0.000 2.776 136 F HA 0.408 4.935 4.527 -0.001 0.000 0.300 136 F C 0.348 176.147 175.800 -0.002 0.000 1.116 136 F CA -0.141 57.859 58.000 -0.001 0.000 1.375 136 F CB -0.221 38.778 39.000 -0.001 0.000 1.109 136 F HN -0.048 nan 8.300 nan 0.000 0.585 137 L N 0.259 121.564 121.223 0.136 0.000 2.381 137 L HA 0.373 4.713 4.340 -0.001 0.000 0.268 137 L C -0.501 176.394 176.870 0.042 0.000 0.997 137 L CA -1.273 53.617 54.840 0.084 0.000 0.818 137 L CB 1.809 43.910 42.059 0.070 0.000 1.310 137 L HN -0.099 nan 8.230 nan 0.000 0.416 138 D N 0.848 121.268 120.400 0.034 0.000 2.451 138 D HA 0.064 4.703 4.640 -0.001 0.000 0.259 138 D C 0.983 177.290 176.300 0.011 0.000 1.201 138 D CA -0.583 53.428 54.000 0.019 0.000 1.028 138 D CB 0.843 41.654 40.800 0.017 0.000 1.095 138 D HN 0.184 nan 8.370 nan 0.000 0.539 139 V N 0.010 119.927 119.914 0.005 0.000 2.324 139 V HA -0.283 3.837 4.120 -0.001 0.000 0.250 139 V C 1.992 178.087 176.094 0.001 0.000 1.060 139 V CA 2.934 65.234 62.300 0.001 0.000 1.042 139 V CB -0.837 30.985 31.823 -0.002 0.000 0.650 139 V HN 0.757 nan 8.190 nan 0.000 0.450 140 T N 0.006 114.562 114.554 0.003 0.000 2.737 140 T HA -0.067 4.283 4.350 -0.001 0.000 0.265 140 T C 1.704 176.406 174.700 0.004 0.000 1.038 140 T CA 1.475 63.576 62.100 0.001 0.000 1.144 140 T CB -0.795 68.074 68.868 0.002 0.000 0.866 140 T HN 0.678 nan 8.240 nan 0.000 0.434 141 G N 1.276 110.083 108.800 0.011 0.000 2.422 141 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 141 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 141 G C 1.723 176.633 174.900 0.016 0.000 1.146 141 G CA 0.322 45.432 45.100 0.017 0.000 0.769 141 G HN 0.414 nan 8.290 nan 0.000 0.547 142 R N -0.206 120.303 120.500 0.014 0.000 2.081 142 R HA 0.075 4.415 4.340 -0.001 0.000 0.235 142 R C 2.529 178.832 176.300 0.005 0.000 1.131 142 R CA 1.097 57.203 56.100 0.011 0.000 0.960 142 R CB -0.343 29.959 30.300 0.004 0.000 0.856 142 R HN 0.370 nan 8.270 nan 0.000 0.436 143 I N 0.376 120.946 120.570 -0.000 0.000 2.252 143 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 143 I C 2.580 178.693 176.117 -0.008 0.000 1.102 143 I CA 1.063 62.359 61.300 -0.006 0.000 1.385 143 I CB -0.376 37.618 38.000 -0.010 0.000 1.064 143 I HN 0.198 nan 8.210 nan 0.000 0.414 144 A N 0.158 122.974 122.820 -0.006 0.000 1.902 144 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 144 A C 2.233 179.815 177.584 -0.003 0.000 1.181 144 A CA 1.949 53.981 52.037 -0.009 0.000 0.623 144 A CB -0.621 18.376 19.000 -0.004 0.000 0.818 144 A HN 0.389 nan 8.150 nan 0.000 0.443 145 Q N -0.513 119.290 119.800 0.006 0.000 2.167 145 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 145 Q C 1.996 178.002 176.000 0.010 0.000 0.970 145 Q CA 2.278 58.088 55.803 0.011 0.000 0.855 145 Q CB -0.831 27.920 28.738 0.022 0.000 0.911 145 Q HN 0.576 nan 8.270 nan 0.000 0.438 146 T N 0.632 115.190 114.554 0.007 0.000 2.821 146 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 146 T C 1.621 176.323 174.700 0.003 0.000 1.046 146 T CA 1.205 63.309 62.100 0.007 0.000 1.139 146 T CB -0.161 68.710 68.868 0.006 0.000 0.871 146 T HN 0.228 nan 8.240 nan 0.000 0.454 147 L N 0.360 121.579 121.223 -0.007 0.000 2.027 147 L HA -0.023 4.316 4.340 -0.001 0.000 0.206 147 L C 2.494 179.356 176.870 -0.013 0.000 1.074 147 L CA 1.105 55.934 54.840 -0.018 0.000 0.745 147 L CB -0.664 41.373 42.059 -0.036 0.000 0.898 147 L HN 0.245 nan 8.230 nan 0.000 0.433 148 L N -0.174 121.045 121.223 -0.008 0.000 2.012 148 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 148 L C 2.189 179.063 176.870 0.007 0.000 1.073 148 L CA 1.795 56.635 54.840 -0.000 0.000 0.748 148 L CB -0.662 41.400 42.059 0.005 0.000 0.891 148 L HN 0.385 nan 8.230 nan 0.000 0.431 149 N N -0.340 118.366 118.700 0.010 0.000 2.244 149 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 149 N C 1.936 177.456 175.510 0.016 0.000 1.016 149 N CA 0.659 53.718 53.050 0.016 0.000 0.866 149 N CB -0.025 38.474 38.487 0.020 0.000 0.980 149 N HN 0.257 nan 8.380 nan 0.000 0.430 150 L N 0.626 121.856 121.223 0.013 0.000 2.141 150 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 150 L C 2.386 179.261 176.870 0.008 0.000 1.094 150 L CA 0.546 55.394 54.840 0.012 0.000 0.763 150 L CB -0.359 41.705 42.059 0.008 0.000 0.908 150 L HN 0.205 nan 8.230 nan 0.000 0.437 151 A N -0.829 121.994 122.820 0.004 0.000 2.121 151 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 151 A C 1.975 179.567 177.584 0.014 0.000 1.154 151 A CA 1.149 53.190 52.037 0.007 0.000 0.679 151 A CB -0.130 18.872 19.000 0.003 0.000 0.795 151 A HN 0.156 nan 8.150 nan 0.000 0.458 152 K N 0.306 120.715 120.400 0.015 0.000 2.358 152 K HA 0.145 4.465 4.320 -0.001 0.000 0.197 152 K C 0.157 176.767 176.600 0.017 0.000 1.025 152 K CA 0.103 56.400 56.287 0.017 0.000 1.104 152 K CB 0.216 32.726 32.500 0.017 0.000 0.855 152 K HN 0.667 nan 8.250 nan 0.000 0.531 153 Q N 1.395 121.204 119.800 0.016 0.000 2.354 153 Q HA 0.077 4.416 4.340 -0.001 0.000 0.244 153 Q C -1.512 174.496 176.000 0.013 0.000 0.969 153 Q CA -1.598 54.214 55.803 0.015 0.000 0.885 153 Q CB 0.481 29.227 28.738 0.013 0.000 1.241 153 Q HN -0.091 nan 8.270 nan 0.000 0.461 154 P HA -0.205 nan 4.420 nan 0.000 0.221 154 P C 0.345 177.650 177.300 0.009 0.000 1.145 154 P CA 1.414 64.520 63.100 0.010 0.000 0.795 154 P CB 0.172 31.878 31.700 0.009 0.000 0.775 155 D N -0.212 120.191 120.400 0.005 0.000 2.349 155 D HA 0.071 4.711 4.640 -0.001 0.000 0.224 155 D C 0.714 177.018 176.300 0.007 0.000 1.029 155 D CA -0.131 53.871 54.000 0.003 0.000 0.879 155 D CB -0.789 40.008 40.800 -0.006 0.000 0.906 155 D HN 0.074 nan 8.370 nan 0.000 0.528 156 A N 0.474 123.301 122.820 0.011 0.000 2.462 156 A HA 0.410 4.729 4.320 -0.001 0.000 0.243 156 A C 0.294 177.893 177.584 0.025 0.000 1.076 156 A CA -0.227 51.820 52.037 0.016 0.000 0.773 156 A CB 0.012 19.022 19.000 0.017 0.000 1.010 156 A HN 0.240 nan 8.150 nan 0.000 0.493 157 M N 1.886 121.506 119.600 0.033 0.000 2.209 157 M HA 0.225 4.704 4.480 -0.001 0.000 0.355 157 M C 0.254 176.598 176.300 0.073 0.000 1.171 157 M CA -0.006 55.323 55.300 0.049 0.000 1.069 157 M CB 1.354 33.987 32.600 0.055 0.000 1.622 157 M HN 0.711 nan 8.290 nan 0.000 0.459 158 T N 1.462 116.057 114.554 0.067 0.000 2.916 158 T HA 0.110 4.460 4.350 -0.001 0.000 0.303 158 T C -0.698 174.077 174.700 0.124 0.000 1.025 158 T CA 0.289 62.437 62.100 0.079 0.000 1.142 158 T CB -0.006 68.889 68.868 0.045 0.000 0.947 158 T HN 0.539 nan 8.240 nan 0.000 0.544 159 H N 3.189 122.279 119.070 0.034 0.000 2.768 159 H HA 0.366 4.922 4.556 -0.001 0.000 0.371 159 H C -1.826 173.526 175.328 0.041 0.000 1.151 159 H CA -1.963 54.110 56.048 0.042 0.000 1.165 159 H CB 1.971 31.769 29.762 0.059 0.000 1.722 159 H HN 0.249 nan 8.280 nan 0.000 0.543 160 P HA -0.133 nan 4.420 nan 0.000 0.221 160 P C -0.024 177.278 177.300 0.003 0.000 1.145 160 P CA 1.241 64.233 63.100 -0.181 0.000 0.795 160 P CB 0.550 32.089 31.700 -0.268 0.000 0.775 161 D N -1.379 119.171 120.400 0.251 0.000 2.398 161 D HA 0.253 4.892 4.640 -0.001 0.000 0.210 161 D C 1.468 177.940 176.300 0.286 0.000 1.094 161 D CA 0.704 54.860 54.000 0.261 0.000 0.839 161 D CB 1.219 42.199 40.800 0.301 0.000 0.963 161 D HN 0.241 nan 8.370 nan 0.000 0.506 162 G N -0.080 108.898 108.800 0.297 0.000 2.458 162 G HA2 0.112 4.072 3.960 -0.001 0.000 0.066 162 G HA3 0.112 4.072 3.960 -0.001 0.000 0.066 162 G C -1.299 173.709 174.900 0.180 0.000 0.986 162 G CA -0.607 44.614 45.100 0.201 0.000 1.131 162 G HN -0.066 nan 8.290 nan 0.000 0.453 163 M N 1.094 120.763 119.600 0.114 0.000 2.465 163 M HA 0.584 5.064 4.480 -0.001 0.000 0.316 163 M C -0.560 175.750 176.300 0.017 0.000 1.121 163 M CA -0.626 54.722 55.300 0.079 0.000 0.934 163 M CB 1.475 34.102 32.600 0.046 0.000 1.692 163 M HN 0.679 nan 8.290 nan 0.000 0.444 164 Q N 3.793 123.610 119.800 0.029 0.000 2.322 164 Q HA 0.777 5.117 4.340 -0.001 0.000 0.265 164 Q C -1.450 174.545 176.000 -0.008 0.000 0.985 164 Q CA -0.529 55.258 55.803 -0.026 0.000 0.849 164 Q CB 1.895 30.643 28.738 0.017 0.000 1.274 164 Q HN 0.826 nan 8.270 nan 0.000 0.449 165 I N -0.314 120.238 120.570 -0.029 0.000 2.846 165 I HA 0.629 4.799 4.170 -0.001 0.000 0.307 165 I C -1.301 174.806 176.117 -0.017 0.000 1.053 165 I CA -1.183 60.107 61.300 -0.017 0.000 1.050 165 I CB 2.306 40.294 38.000 -0.020 0.000 1.239 165 I HN 0.426 nan 8.210 nan 0.000 0.439 166 K N 5.069 125.463 120.400 -0.010 0.000 2.483 166 K HA 0.724 5.043 4.320 -0.001 0.000 0.256 166 K C -1.301 175.293 176.600 -0.010 0.000 0.961 166 K CA -0.458 55.824 56.287 -0.009 0.000 0.873 166 K CB 2.346 34.843 32.500 -0.006 0.000 1.107 166 K HN 0.674 nan 8.250 nan 0.000 0.432 167 I N 1.222 121.787 120.570 -0.008 0.000 2.785 167 I HA 0.202 4.371 4.170 -0.001 0.000 0.293 167 I C -0.633 175.483 176.117 -0.003 0.000 1.446 167 I CA -0.416 60.882 61.300 -0.003 0.000 1.028 167 I CB 2.314 40.316 38.000 0.002 0.000 1.349 167 I HN 0.684 nan 8.210 nan 0.000 0.438 168 T N 2.562 117.117 114.554 0.001 0.000 2.874 168 T HA 0.431 4.780 4.350 -0.001 0.000 0.281 168 T C 1.047 175.748 174.700 0.000 0.000 0.994 168 T CA -0.472 61.628 62.100 0.000 0.000 1.015 168 T CB 1.453 70.321 68.868 0.001 0.000 1.028 168 T HN 0.739 nan 8.240 nan 0.000 0.523 169 R N 0.040 120.539 120.500 -0.003 0.000 2.120 169 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 169 R C 2.618 178.916 176.300 -0.004 0.000 1.123 169 R CA 1.474 57.571 56.100 -0.005 0.000 0.975 169 R CB -0.313 29.983 30.300 -0.007 0.000 0.866 169 R HN 0.821 nan 8.270 nan 0.000 0.446 170 Q N 1.193 120.991 119.800 -0.003 0.000 2.050 170 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 170 Q C 1.950 177.953 176.000 0.004 0.000 0.980 170 Q CA 1.687 57.488 55.803 -0.004 0.000 0.840 170 Q CB 0.057 28.792 28.738 -0.005 0.000 0.898 170 Q HN 0.366 nan 8.270 nan 0.000 0.424 171 E N 0.078 120.288 120.200 0.017 0.000 2.077 171 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 171 E C 2.010 178.628 176.600 0.031 0.000 0.989 171 E CA 1.155 57.580 56.400 0.040 0.000 0.800 171 E CB -0.100 29.634 29.700 0.057 0.000 0.746 171 E HN 0.480 nan 8.360 nan 0.000 0.452 172 I N 0.480 121.060 120.570 0.016 0.000 2.179 172 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 172 I C 2.529 178.644 176.117 -0.002 0.000 1.088 172 I CA 1.162 62.467 61.300 0.008 0.000 1.357 172 I CB -0.575 37.424 38.000 -0.001 0.000 1.051 172 I HN 0.251 nan 8.210 nan 0.000 0.409 173 G N 0.062 108.858 108.800 -0.006 0.000 2.440 173 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.218 173 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.218 173 G C 1.559 176.447 174.900 -0.020 0.000 1.154 173 G CA 0.498 45.590 45.100 -0.014 0.000 0.767 173 G HN 0.423 nan 8.290 nan 0.000 0.552 174 Q N -0.326 119.462 119.800 -0.020 0.000 2.170 174 Q HA 0.024 4.364 4.340 -0.001 0.000 0.203 174 Q C 2.566 178.536 176.000 -0.051 0.000 0.976 174 Q CA 0.815 56.596 55.803 -0.037 0.000 0.858 174 Q CB -0.146 28.573 28.738 -0.033 0.000 0.907 174 Q HN 0.555 nan 8.270 nan 0.000 0.433 175 I N 0.121 120.671 120.570 -0.034 0.000 2.286 175 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 175 I C 2.114 178.211 176.117 -0.033 0.000 1.104 175 I CA 0.903 62.179 61.300 -0.040 0.000 1.397 175 I CB -0.070 37.926 38.000 -0.007 0.000 1.072 175 I HN 0.121 nan 8.210 nan 0.000 0.417 176 V N -1.849 118.051 119.914 -0.023 0.000 3.650 176 V HA 0.454 4.574 4.120 -0.001 0.000 0.271 176 V C 1.284 177.365 176.094 -0.022 0.000 1.281 176 V CA 0.372 62.660 62.300 -0.020 0.000 1.120 176 V CB -0.407 31.408 31.823 -0.013 0.000 0.856 176 V HN 0.531 nan 8.190 nan 0.000 0.443 177 G N 0.648 109.432 108.800 -0.026 0.000 2.182 177 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.248 177 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.248 177 G C 0.109 174.997 174.900 -0.021 0.000 1.042 177 G CA 0.464 45.549 45.100 -0.025 0.000 0.775 177 G HN 1.649 nan 8.290 nan 0.000 0.501 178 C N -0.965 118.323 119.300 -0.020 0.000 2.973 178 C HA 0.979 5.439 4.460 -0.001 0.000 0.329 178 C C 1.078 176.056 174.990 -0.019 0.000 1.327 178 C CA -0.082 58.926 59.018 -0.017 0.000 1.632 178 C CB 1.423 29.155 27.740 -0.014 0.000 2.098 178 C HN 1.636 nan 8.230 nan 0.000 0.469 179 S N 0.567 116.257 115.700 -0.017 0.000 2.614 179 S HA 0.283 4.753 4.470 -0.001 0.000 0.265 179 S C 0.996 175.587 174.600 -0.016 0.000 1.303 179 S CA -0.167 58.023 58.200 -0.018 0.000 1.000 179 S CB 0.515 63.705 63.200 -0.016 0.000 0.935 179 S HN 1.010 nan 8.310 nan 0.000 0.551 180 R N 0.384 120.874 120.500 -0.016 0.000 2.096 180 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 180 R C 1.756 178.049 176.300 -0.011 0.000 1.127 180 R CA 1.769 57.861 56.100 -0.013 0.000 0.968 180 R CB -0.395 29.897 30.300 -0.013 0.000 0.861 180 R HN 0.809 nan 8.270 nan 0.000 0.440 181 E N -0.740 119.453 120.200 -0.011 0.000 2.077 181 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 181 E C 1.902 178.497 176.600 -0.009 0.000 0.989 181 E CA 1.899 58.293 56.400 -0.009 0.000 0.800 181 E CB -0.269 29.426 29.700 -0.009 0.000 0.746 181 E HN 0.250 nan 8.360 nan 0.000 0.452 182 T N 0.197 114.745 114.554 -0.010 0.000 2.746 182 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 182 T C 1.987 176.682 174.700 -0.010 0.000 1.039 182 T CA 1.187 63.282 62.100 -0.009 0.000 1.142 182 T CB -0.302 68.560 68.868 -0.010 0.000 0.866 182 T HN -0.031 nan 8.240 nan 0.000 0.444 183 V N 1.413 121.321 119.914 -0.011 0.000 2.332 183 V HA -0.133 3.987 4.120 -0.001 0.000 0.248 183 V C 2.827 178.913 176.094 -0.012 0.000 1.055 183 V CA 1.986 64.279 62.300 -0.012 0.000 1.038 183 V CB -1.340 30.476 31.823 -0.012 0.000 0.651 183 V HN 0.601 nan 8.190 nan 0.000 0.450 184 G N -0.266 108.528 108.800 -0.010 0.000 2.421 184 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 184 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 184 G C 1.746 176.641 174.900 -0.010 0.000 1.171 184 G CA 0.684 45.778 45.100 -0.009 0.000 0.775 184 G HN 0.432 nan 8.290 nan 0.000 0.543 185 R N -0.201 120.294 120.500 -0.008 0.000 2.081 185 R HA 0.076 4.416 4.340 -0.001 0.000 0.235 185 R C 2.585 178.879 176.300 -0.009 0.000 1.131 185 R CA 1.062 57.158 56.100 -0.008 0.000 0.960 185 R CB -0.371 29.925 30.300 -0.006 0.000 0.856 185 R HN 0.384 nan 8.270 nan 0.000 0.436 186 I N 0.806 121.369 120.570 -0.011 0.000 2.353 186 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 186 I C 2.192 178.298 176.117 -0.019 0.000 1.119 186 I CA 1.016 62.308 61.300 -0.013 0.000 1.417 186 I CB -0.136 37.857 38.000 -0.012 0.000 1.078 186 I HN 0.143 nan 8.210 nan 0.000 0.421 187 L N 0.607 121.817 121.223 -0.022 0.000 2.093 187 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 187 L C 2.673 179.523 176.870 -0.033 0.000 1.085 187 L CA 1.093 55.913 54.840 -0.033 0.000 0.755 187 L CB -0.639 41.401 42.059 -0.033 0.000 0.904 187 L HN 0.238 nan 8.230 nan 0.000 0.435 188 K N 0.806 121.192 120.400 -0.022 0.000 2.057 188 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 188 K C 2.096 178.687 176.600 -0.016 0.000 1.049 188 K CA 1.649 57.925 56.287 -0.018 0.000 0.931 188 K CB -0.182 32.312 32.500 -0.010 0.000 0.714 188 K HN 0.249 nan 8.250 nan 0.000 0.440 189 M N 0.614 120.206 119.600 -0.014 0.000 2.086 189 M HA -0.152 4.328 4.480 -0.001 0.000 0.261 189 M C 2.033 178.326 176.300 -0.012 0.000 1.067 189 M CA 1.354 56.648 55.300 -0.009 0.000 1.116 189 M CB -0.076 32.520 32.600 -0.007 0.000 1.348 189 M HN 0.089 nan 8.290 nan 0.000 0.407 190 L N -0.020 121.190 121.223 -0.022 0.000 2.079 190 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 190 L C 2.448 179.297 176.870 -0.035 0.000 1.081 190 L CA 1.723 56.545 54.840 -0.029 0.000 0.752 190 L CB -0.810 41.221 42.059 -0.047 0.000 0.896 190 L HN 0.490 nan 8.230 nan 0.000 0.433 191 E N 0.138 120.312 120.200 -0.042 0.000 2.107 191 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 191 E C 1.578 178.179 176.600 0.002 0.000 0.982 191 E CA 1.127 57.504 56.400 -0.039 0.000 0.809 191 E CB 0.180 29.849 29.700 -0.051 0.000 0.756 191 E HN 0.387 nan 8.360 nan 0.000 0.459 192 D N 0.495 120.895 120.400 0.001 0.000 2.219 192 D HA -0.125 4.515 4.640 -0.001 0.000 0.205 192 D C 1.220 177.532 176.300 0.020 0.000 0.970 192 D CA 0.865 54.871 54.000 0.011 0.000 0.851 192 D CB -0.013 40.790 40.800 0.005 0.000 0.943 192 D HN 0.358 nan 8.370 nan 0.000 0.488 193 Q N 0.062 119.874 119.800 0.019 0.000 2.365 193 Q HA 0.074 4.414 4.340 -0.001 0.000 0.203 193 Q C -0.404 175.628 176.000 0.054 0.000 0.929 193 Q CA -0.199 55.620 55.803 0.027 0.000 0.948 193 Q CB -0.023 28.726 28.738 0.018 0.000 1.043 193 Q HN 0.163 nan 8.270 nan 0.000 0.505 194 N N -0.148 118.599 118.700 0.079 0.000 2.727 194 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 194 N C -0.030 175.633 175.510 0.256 0.000 1.048 194 N CA 0.408 53.562 53.050 0.173 0.000 0.714 194 N CB -1.051 37.509 38.487 0.122 0.000 0.959 194 N HN 0.309 nan 8.380 nan 0.000 0.544 195 L N -1.076 120.214 121.223 0.111 0.000 2.537 195 L HA 0.382 4.722 4.340 -0.001 0.000 0.224 195 L C 1.016 177.740 176.870 -0.243 0.000 1.065 195 L CA 0.357 55.230 54.840 0.055 0.000 0.860 195 L CB 0.089 42.149 42.059 0.002 0.000 1.086 195 L HN 0.372 nan 8.230 nan 0.000 0.482 196 I N -5.412 114.893 120.570 -0.441 0.000 3.195 196 I HA 0.567 4.736 4.170 -0.001 0.000 0.313 196 I C -0.893 174.830 176.117 -0.656 0.000 1.237 196 I CA -0.672 60.185 61.300 -0.738 0.000 0.963 196 I CB 2.364 40.150 38.000 -0.357 0.000 1.278 196 I HN -0.302 nan 8.210 nan 0.000 0.460 197 S N 2.008 117.357 115.700 -0.586 0.000 2.647 197 S HA 0.866 5.335 4.470 -0.001 0.000 0.300 197 S C -0.795 173.677 174.600 -0.212 0.000 1.129 197 S CA -0.230 57.795 58.200 -0.291 0.000 1.029 197 S CB 1.309 64.414 63.200 -0.158 0.000 1.007 197 S HN 1.072 nan 8.310 nan 0.000 0.484 198 A N 4.076 126.804 122.820 -0.153 0.000 2.331 198 A HA 0.718 5.038 4.320 -0.001 0.000 0.320 198 A C -0.827 176.754 177.584 -0.005 0.000 1.138 198 A CA -0.494 51.497 52.037 -0.075 0.000 0.790 198 A CB 0.717 19.686 19.000 -0.053 0.000 1.206 198 A HN 1.005 nan 8.150 nan 0.000 0.470 199 H N 1.326 120.375 119.070 -0.034 0.000 3.021 199 H HA 0.437 4.993 4.556 0.000 0.000 0.293 199 H C 0.815 176.134 175.328 -0.016 0.000 1.244 199 H CA 0.274 56.312 56.048 -0.017 0.000 1.596 199 H CB 0.854 30.612 29.762 -0.006 0.000 1.720 199 H HN 1.562 nan 8.280 nan 0.000 0.537 200 G N 2.558 111.411 108.800 0.088 0.000 2.523 200 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.271 200 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.271 200 G C 0.351 175.264 174.900 0.020 0.000 1.146 200 G CA 0.207 45.321 45.100 0.024 0.000 0.961 200 G HN 0.437 nan 8.290 nan 0.000 0.549 201 K N 1.473 121.878 120.400 0.009 0.000 2.437 201 K HA 0.441 4.761 4.320 -0.001 0.000 0.205 201 K C 0.418 177.019 176.600 0.002 0.000 1.026 201 K CA 0.608 56.896 56.287 0.003 0.000 1.153 201 K CB 0.526 33.024 32.500 -0.003 0.000 0.863 201 K HN 0.441 nan 8.250 nan 0.000 0.502 202 T N 1.044 115.606 114.554 0.013 0.000 2.758 202 T HA 0.521 4.871 4.350 -0.001 0.000 0.285 202 T C -0.170 174.521 174.700 -0.014 0.000 0.981 202 T CA -0.461 61.644 62.100 0.007 0.000 0.965 202 T CB 0.951 69.837 68.868 0.030 0.000 0.927 202 T HN -0.034 nan 8.240 nan 0.000 0.448 203 I N 2.964 123.503 120.570 -0.051 0.000 2.465 203 I HA 0.449 4.619 4.170 -0.001 0.000 0.291 203 I C -0.549 175.473 176.117 -0.159 0.000 1.014 203 I CA -1.201 60.038 61.300 -0.101 0.000 1.093 203 I CB 2.171 40.116 38.000 -0.091 0.000 1.267 203 I HN 0.248 nan 8.210 nan 0.000 0.431 204 V N 6.894 126.658 119.914 -0.249 0.000 2.347 204 V HA 0.258 4.378 4.120 -0.001 0.000 0.280 204 V C 0.049 175.913 176.094 -0.384 0.000 1.021 204 V CA -0.681 61.420 62.300 -0.331 0.000 0.847 204 V CB 1.643 33.204 31.823 -0.436 0.000 0.990 204 V HN 0.394 nan 8.190 nan 0.000 0.444 205 V N 6.338 126.117 119.914 -0.224 0.000 2.353 205 V HA 0.289 4.408 4.120 -0.001 0.000 0.264 205 V C -0.214 175.858 176.094 -0.038 0.000 1.049 205 V CA -0.733 61.457 62.300 -0.184 0.000 0.896 205 V CB 0.070 31.844 31.823 -0.082 0.000 1.025 205 V HN 0.647 nan 8.190 nan 0.000 0.475 206 Y N 3.210 123.494 120.300 -0.025 0.000 2.597 206 Y HA 0.458 5.007 4.550 -0.001 0.000 0.336 206 Y C 1.095 176.999 175.900 0.007 0.000 1.216 206 Y CA 0.106 58.204 58.100 -0.002 0.000 1.463 206 Y CB 0.337 38.795 38.460 -0.003 0.000 1.303 206 Y HN 0.674 nan 8.280 nan 0.000 0.576 207 G N 0.000 108.916 108.800 0.194 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 207 G CA 0.000 45.163 45.100 0.106 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925