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 1ydc_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSFTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.432 176.519 -0.146 0.000 1.175 5 W CA 0.000 57.290 57.345 -0.092 0.000 1.226 5 W CB 0.000 29.248 29.460 -0.353 0.000 1.126 6 G N 0.256 109.112 108.800 0.093 0.000 2.604 6 G HA2 0.502 4.464 3.960 0.004 0.000 0.242 6 G HA3 0.502 4.464 3.960 0.004 0.000 0.242 6 G C -2.125 172.636 174.900 -0.232 0.000 1.208 6 G CA -0.443 44.475 45.100 -0.304 0.000 0.912 6 G HN 0.487 nan 8.290 nan 0.000 0.502 7 Y N 0.741 121.013 120.300 -0.045 0.000 2.707 7 Y HA 0.494 5.039 4.550 -0.008 0.000 0.249 7 Y C 1.334 177.173 175.900 -0.101 0.000 1.166 7 Y CA -0.146 57.938 58.100 -0.027 0.000 1.184 7 Y CB 1.119 39.561 38.460 -0.031 0.000 1.240 7 Y HN 0.683 nan 8.280 nan 0.000 0.547 8 G N -0.094 108.695 108.800 -0.018 0.000 2.557 8 G HA2 0.194 4.157 3.960 0.004 0.000 0.302 8 G HA3 0.194 4.157 3.960 0.004 0.000 0.302 8 G C 0.737 175.599 174.900 -0.062 0.000 1.311 8 G CA -0.468 44.616 45.100 -0.027 0.000 1.030 8 G HN -0.088 nan 8.290 nan 0.000 0.509 9 K N -0.580 119.754 120.400 -0.110 0.000 2.103 9 K HA -0.119 4.204 4.320 0.004 0.000 0.207 9 K C 1.814 178.221 176.600 -0.321 0.000 1.048 9 K CA 1.551 57.699 56.287 -0.232 0.000 0.930 9 K CB -0.251 32.011 32.500 -0.396 0.000 0.716 9 K HN 0.642 nan 8.250 nan 0.000 0.444 10 H N -0.389 118.615 119.070 -0.109 0.000 2.575 10 H HA 0.056 4.613 4.556 0.002 0.000 0.267 10 H C 0.735 175.687 175.328 -0.628 0.000 0.966 10 H CA 0.627 56.487 56.048 -0.312 0.000 1.165 10 H CB 0.276 29.941 29.762 -0.162 0.000 1.433 10 H HN 0.301 nan 8.280 nan 0.000 0.544 11 N N -0.614 117.913 118.700 -0.288 0.000 2.142 11 N HA 0.094 4.837 4.740 0.004 0.000 0.233 11 N C 0.553 176.133 175.510 0.116 0.000 1.335 11 N CA 0.208 53.176 53.050 -0.136 0.000 0.837 11 N CB -0.038 38.424 38.487 -0.042 0.000 1.238 11 N HN 0.152 nan 8.380 nan 0.000 0.501 12 G N 1.216 110.044 108.800 0.048 0.000 2.535 12 G HA2 0.365 4.328 3.960 0.004 0.000 0.282 12 G HA3 0.365 4.328 3.960 0.004 0.000 0.282 12 G C -1.576 173.026 174.900 -0.497 0.000 1.350 12 G CA -1.251 43.809 45.100 -0.066 0.000 1.039 12 G HN -0.107 nan 8.290 nan 0.000 0.509 13 P HA -0.129 nan 4.420 nan 0.000 0.217 13 P C 1.642 178.469 177.300 -0.789 0.000 1.148 13 P CA 1.492 63.584 63.100 -1.681 0.000 0.834 13 P CB 0.199 31.252 31.700 -1.077 0.000 0.783 14 E N -1.701 118.264 120.200 -0.392 0.000 2.482 14 E HA -0.162 4.190 4.350 0.004 0.000 0.196 14 E C 1.167 177.694 176.600 -0.122 0.000 1.047 14 E CA 1.111 57.381 56.400 -0.216 0.000 0.869 14 E CB -1.116 28.450 29.700 -0.223 0.000 0.836 14 E HN 0.485 nan 8.360 nan 0.000 0.520 15 H N -1.455 117.595 119.070 -0.032 0.000 2.648 15 H HA 0.076 4.636 4.556 0.006 0.000 0.265 15 H C 0.740 176.150 175.328 0.136 0.000 0.961 15 H CA -0.041 56.040 56.048 0.055 0.000 1.185 15 H CB 0.135 29.942 29.762 0.074 0.000 1.449 15 H HN 0.176 nan 8.280 nan 0.000 0.523 16 W N 1.831 123.222 121.300 0.153 0.000 2.392 16 W HA -0.112 4.551 4.660 0.005 0.000 0.279 16 W C 2.315 178.913 176.519 0.132 0.000 1.225 16 W CA 1.232 58.668 57.345 0.152 0.000 1.233 16 W CB -1.029 28.482 29.460 0.086 0.000 1.122 16 W HN 0.564 nan 8.180 nan 0.000 0.561 17 H N -0.967 118.274 119.070 0.285 0.000 2.489 17 H HA -0.002 4.556 4.556 0.005 0.000 0.293 17 H C 1.770 177.152 175.328 0.089 0.000 1.066 17 H CA 1.731 57.876 56.048 0.162 0.000 1.305 17 H CB -0.543 29.269 29.762 0.084 0.000 1.386 17 H HN 0.011 nan 8.280 nan 0.000 0.551 18 K N 0.151 120.251 120.400 -0.500 0.000 2.103 18 K HA -0.086 4.237 4.320 0.004 0.000 0.204 18 K C 1.217 177.684 176.600 -0.222 0.000 1.052 18 K CA 1.398 57.482 56.287 -0.339 0.000 0.945 18 K CB 0.192 32.508 32.500 -0.306 0.000 0.722 18 K HN 0.435 nan 8.250 nan 0.000 0.443 19 D N -0.651 119.585 120.400 -0.274 0.000 2.301 19 D HA 0.026 4.669 4.640 0.004 0.000 0.206 19 D C -0.323 175.440 176.300 -0.894 0.000 0.979 19 D CA 0.715 54.358 54.000 -0.595 0.000 0.874 19 D CB 0.468 40.788 40.800 -0.801 0.000 0.968 19 D HN 0.032 nan 8.370 nan 0.000 0.510 20 F N 1.049 120.972 119.950 -0.046 0.000 2.564 20 F HA 0.274 4.802 4.527 0.003 0.000 0.368 20 F C -1.714 174.085 175.800 -0.001 0.000 1.127 20 F CA -1.964 55.999 58.000 -0.062 0.000 1.170 20 F CB 1.823 40.742 39.000 -0.136 0.000 1.397 20 F HN -0.228 nan 8.300 nan 0.000 0.493 21 P HA -0.154 nan 4.420 nan 0.000 0.225 21 P C 1.880 179.240 177.300 0.100 0.000 1.148 21 P CA 0.901 64.060 63.100 0.098 0.000 0.779 21 P CB 0.587 32.314 31.700 0.046 0.000 0.780 22 I N 0.701 121.323 120.570 0.086 0.000 2.700 22 I HA -0.160 4.013 4.170 0.004 0.000 0.261 22 I C 2.135 178.297 176.117 0.075 0.000 1.219 22 I CA 0.477 61.809 61.300 0.054 0.000 1.463 22 I CB -0.975 37.031 38.000 0.008 0.000 1.092 22 I HN -0.136 nan 8.210 nan 0.000 0.452 23 A N -0.108 122.791 122.820 0.131 0.000 2.042 23 A HA -0.208 4.115 4.320 0.004 0.000 0.222 23 A C 1.944 179.589 177.584 0.100 0.000 1.167 23 A CA 1.557 53.686 52.037 0.153 0.000 0.649 23 A CB -0.440 18.713 19.000 0.255 0.000 0.809 23 A HN 0.339 nan 8.150 nan 0.000 0.457 24 K N 0.070 120.516 120.400 0.076 0.000 2.437 24 K HA 0.195 4.518 4.320 0.004 0.000 0.205 24 K C 0.951 177.568 176.600 0.029 0.000 1.026 24 K CA 0.476 56.781 56.287 0.031 0.000 1.153 24 K CB -0.170 32.332 32.500 0.003 0.000 0.863 24 K HN 0.390 nan 8.250 nan 0.000 0.502 25 G N 0.916 109.741 108.800 0.041 0.000 2.516 25 G HA2 0.019 3.982 3.960 0.004 0.000 0.276 25 G HA3 0.019 3.982 3.960 0.004 0.000 0.276 25 G C 0.608 175.531 174.900 0.038 0.000 1.390 25 G CA -0.240 44.880 45.100 0.034 0.000 1.050 25 G HN 0.021 nan 8.290 nan 0.000 0.519 26 E N -0.519 119.705 120.200 0.040 0.000 2.400 26 E HA 0.005 4.358 4.350 0.004 0.000 0.195 26 E C 1.129 177.771 176.600 0.071 0.000 1.012 26 E CA 0.319 56.747 56.400 0.047 0.000 0.875 26 E CB 0.314 30.038 29.700 0.039 0.000 0.859 26 E HN 0.618 nan 8.360 nan 0.000 0.498 27 R N 0.706 121.260 120.500 0.089 0.000 2.674 27 R HA 0.306 4.649 4.340 0.004 0.000 0.270 27 R C -0.070 176.334 176.300 0.172 0.000 1.492 27 R CA -0.408 55.775 56.100 0.139 0.000 1.624 27 R CB 0.455 30.840 30.300 0.141 0.000 1.307 27 R HN -0.225 nan 8.270 nan 0.000 0.683 28 Q N 0.893 120.781 119.800 0.148 0.000 2.260 28 Q HA 0.411 4.754 4.340 0.004 0.000 0.242 28 Q C -0.393 175.718 176.000 0.185 0.000 0.932 28 Q CA -0.170 55.723 55.803 0.151 0.000 0.891 28 Q CB 2.141 30.939 28.738 0.100 0.000 1.222 28 Q HN 0.353 nan 8.270 nan 0.000 0.453 29 S N 2.068 117.880 115.700 0.188 0.000 2.566 29 S HA 0.657 5.129 4.470 0.004 0.000 0.298 29 S C -2.346 172.254 174.600 -0.001 0.000 1.083 29 S CA -1.117 57.144 58.200 0.102 0.000 0.978 29 S CB 2.108 65.410 63.200 0.169 0.000 1.073 29 S HN 0.450 nan 8.310 nan 0.000 0.491 30 P HA 0.539 nan 4.420 nan 0.000 0.282 30 P C -1.006 176.102 177.300 -0.320 0.000 1.287 30 P CA -0.471 62.279 63.100 -0.584 0.000 0.792 30 P CB 0.698 31.854 31.700 -0.906 0.000 1.163 31 V N -4.291 115.422 119.914 -0.335 0.000 3.130 31 V HA 0.548 4.670 4.120 0.004 0.000 0.310 31 V C -0.768 175.232 176.094 -0.156 0.000 1.158 31 V CA -1.094 61.068 62.300 -0.230 0.000 1.029 31 V CB 1.444 33.039 31.823 -0.379 0.000 1.057 31 V HN 0.406 nan 8.190 nan 0.000 0.436 32 D N 0.959 121.272 120.400 -0.145 0.000 2.308 32 D HA 0.407 5.049 4.640 0.004 0.000 0.251 32 D C -0.341 175.842 176.300 -0.195 0.000 1.127 32 D CA -0.023 53.901 54.000 -0.128 0.000 0.876 32 D CB 0.823 41.560 40.800 -0.106 0.000 1.176 32 D HN 0.634 nan 8.370 nan 0.000 0.446 33 I N 3.657 124.083 120.570 -0.240 0.000 2.291 33 I HA 0.096 4.268 4.170 0.004 0.000 0.292 33 I C 0.280 176.195 176.117 -0.336 0.000 1.064 33 I CA -0.469 60.594 61.300 -0.395 0.000 1.269 33 I CB 0.863 38.444 38.000 -0.698 0.000 1.418 33 I HN 0.347 nan 8.210 nan 0.000 0.485 34 D N 5.717 125.976 120.400 -0.234 0.000 2.352 34 D HA 0.008 4.651 4.640 0.004 0.000 0.245 34 D C 1.423 177.631 176.300 -0.155 0.000 1.224 34 D CA -0.080 53.835 54.000 -0.142 0.000 0.879 34 D CB 1.294 42.053 40.800 -0.069 0.000 1.057 34 D HN 0.663 nan 8.370 nan 0.000 0.491 35 T N 1.379 115.824 114.554 -0.181 0.000 2.929 35 T HA -0.170 4.182 4.350 0.004 0.000 0.271 35 T C 1.365 175.940 174.700 -0.209 0.000 1.085 35 T CA 0.993 62.999 62.100 -0.156 0.000 1.125 35 T CB -0.156 68.624 68.868 -0.147 0.000 0.874 35 T HN 0.478 nan 8.240 nan 0.000 0.494 36 H N 0.273 119.359 119.070 0.026 0.000 2.563 36 H HA 0.234 4.793 4.556 0.005 0.000 0.264 36 H C 1.523 176.858 175.328 0.012 0.000 0.957 36 H CA 1.007 57.069 56.048 0.024 0.000 1.173 36 H CB 0.314 30.085 29.762 0.014 0.000 1.420 36 H HN 0.440 nan 8.280 nan 0.000 0.551 37 T N -0.154 114.446 114.554 0.077 0.000 3.001 37 T HA 0.270 4.623 4.350 0.004 0.000 0.251 37 T C 1.037 175.753 174.700 0.027 0.000 1.040 37 T CA 0.043 62.170 62.100 0.045 0.000 0.985 37 T CB 0.311 69.191 68.868 0.021 0.000 1.011 37 T HN 0.275 nan 8.240 nan 0.000 0.509 38 A N 2.133 124.965 122.820 0.020 0.000 2.440 38 A HA 0.421 4.744 4.320 0.004 0.000 0.251 38 A C 0.426 178.038 177.584 0.047 0.000 1.089 38 A CA -0.090 51.972 52.037 0.042 0.000 0.779 38 A CB 0.250 19.305 19.000 0.091 0.000 1.022 38 A HN -0.018 nan 8.150 nan 0.000 0.492 39 K N 2.445 122.871 120.400 0.043 0.000 2.262 39 K HA 0.145 4.468 4.320 0.004 0.000 0.282 39 K C -1.024 175.582 176.600 0.009 0.000 1.066 39 K CA -0.356 55.947 56.287 0.028 0.000 0.901 39 K CB 0.483 32.990 32.500 0.012 0.000 1.089 39 K HN 0.660 nan 8.250 nan 0.000 0.476 40 Y N 3.575 123.816 120.300 -0.098 0.000 2.650 40 Y HA -0.019 4.534 4.550 0.004 0.000 0.331 40 Y C -0.197 175.651 175.900 -0.087 0.000 1.165 40 Y CA 0.001 58.014 58.100 -0.145 0.000 1.473 40 Y CB 0.335 38.713 38.460 -0.137 0.000 1.224 40 Y HN 0.448 nan 8.280 nan 0.000 0.533 41 D N 9.339 129.293 120.400 -0.744 0.000 2.453 41 D HA 0.233 4.876 4.640 0.004 0.000 0.238 41 D C -2.159 173.661 176.300 -0.800 0.000 1.088 41 D CA -2.123 51.516 54.000 -0.603 0.000 0.854 41 D CB 1.872 42.515 40.800 -0.261 0.000 1.076 41 D HN 0.392 nan 8.370 nan 0.000 0.533 42 P HA -0.010 nan 4.420 nan 0.000 0.237 42 P C 0.666 177.857 177.300 -0.182 0.000 1.178 42 P CA 0.209 63.040 63.100 -0.449 0.000 0.766 42 P CB 0.436 32.014 31.700 -0.204 0.000 0.876 43 S N -0.539 115.061 115.700 -0.167 0.000 2.603 43 S HA 0.068 4.541 4.470 0.004 0.000 0.220 43 S C 0.780 175.354 174.600 -0.045 0.000 0.967 43 S CA -0.083 58.071 58.200 -0.078 0.000 0.920 43 S CB -0.446 62.716 63.200 -0.063 0.000 0.773 43 S HN 0.065 nan 8.310 nan 0.000 0.529 44 L N 3.294 124.479 121.223 -0.063 0.000 2.369 44 L HA 0.194 4.537 4.340 0.004 0.000 0.279 44 L C 0.556 177.462 176.870 0.060 0.000 1.108 44 L CA 0.167 55.019 54.840 0.021 0.000 0.852 44 L CB 0.127 42.186 42.059 -0.000 0.000 1.169 44 L HN -0.045 nan 8.230 nan 0.000 0.452 45 K N 4.793 125.240 120.400 0.078 0.000 2.336 45 K HA 0.198 4.520 4.320 0.004 0.000 0.262 45 K C -2.152 174.524 176.600 0.126 0.000 0.992 45 K CA -1.427 54.903 56.287 0.071 0.000 0.927 45 K CB 0.004 32.526 32.500 0.037 0.000 0.956 45 K HN 0.319 nan 8.250 nan 0.000 0.495 46 P HA 0.116 nan 4.420 nan 0.000 0.272 46 P C -0.109 177.219 177.300 0.046 0.000 1.223 46 P CA -0.189 62.974 63.100 0.104 0.000 0.784 46 P CB 0.445 32.172 31.700 0.046 0.000 0.923 47 L N 1.120 122.352 121.223 0.015 0.000 2.452 47 L HA 0.260 4.603 4.340 0.004 0.000 0.267 47 L C 0.851 177.648 176.870 -0.123 0.000 1.188 47 L CA 0.331 55.089 54.840 -0.137 0.000 0.821 47 L CB 0.519 42.441 42.059 -0.228 0.000 1.102 47 L HN 0.374 nan 8.230 nan 0.000 0.470 48 S N 1.918 117.523 115.700 -0.158 0.000 2.707 48 S HA 0.521 4.994 4.470 0.004 0.000 0.312 48 S C -0.880 173.593 174.600 -0.212 0.000 1.116 48 S CA -0.623 57.489 58.200 -0.147 0.000 1.078 48 S CB 1.089 64.225 63.200 -0.107 0.000 0.997 48 S HN 0.261 nan 8.310 nan 0.000 0.477 49 V N 5.228 124.984 119.914 -0.265 0.000 2.313 49 V HA 0.435 4.557 4.120 0.004 0.000 0.278 49 V C -0.218 175.658 176.094 -0.364 0.000 1.017 49 V CA -0.556 61.478 62.300 -0.444 0.000 0.823 49 V CB 1.396 32.869 31.823 -0.583 0.000 1.010 49 V HN 0.899 nan 8.190 nan 0.000 0.443 50 S N 5.299 120.863 115.700 -0.226 0.000 2.567 50 S HA 0.406 4.879 4.470 0.004 0.000 0.262 50 S C -0.065 174.602 174.600 0.112 0.000 1.237 50 S CA -0.388 57.771 58.200 -0.068 0.000 1.093 50 S CB 0.022 63.204 63.200 -0.029 0.000 1.095 50 S HN 0.646 nan 8.310 nan 0.000 0.489 51 Y N 1.755 122.033 120.300 -0.037 0.000 2.485 51 Y HA 0.107 4.661 4.550 0.007 0.000 0.260 51 Y C 1.773 177.661 175.900 -0.021 0.000 1.173 51 Y CA -1.479 56.599 58.100 -0.037 0.000 1.252 51 Y CB -0.354 38.076 38.460 -0.049 0.000 1.123 51 Y HN 0.591 nan 8.280 nan 0.000 0.524 52 D N -0.868 119.604 120.400 0.121 0.000 2.219 52 D HA -0.152 4.491 4.640 0.004 0.000 0.205 52 D C 0.888 177.222 176.300 0.056 0.000 0.970 52 D CA 0.849 54.889 54.000 0.065 0.000 0.851 52 D CB 0.140 40.960 40.800 0.033 0.000 0.943 52 D HN 0.226 nan 8.370 nan 0.000 0.488 53 Q N 0.410 120.248 119.800 0.063 0.000 2.189 53 Q HA 0.349 4.692 4.340 0.004 0.000 0.221 53 Q C -0.167 175.876 176.000 0.071 0.000 0.848 53 Q CA -0.336 55.500 55.803 0.054 0.000 1.007 53 Q CB 0.944 29.708 28.738 0.043 0.000 1.116 53 Q HN 0.296 nan 8.270 nan 0.000 0.481 54 A N 0.721 123.591 122.820 0.083 0.000 2.511 54 A HA 0.283 4.606 4.320 0.004 0.000 0.242 54 A C 0.065 177.760 177.584 0.185 0.000 1.069 54 A CA 0.477 52.590 52.037 0.125 0.000 0.763 54 A CB 0.305 19.354 19.000 0.081 0.000 1.001 54 A HN 0.108 nan 8.150 nan 0.000 0.498 55 T N 2.577 117.284 114.554 0.256 0.000 2.912 55 T HA 0.444 4.796 4.350 0.004 0.000 0.326 55 T C 0.160 174.932 174.700 0.120 0.000 1.080 55 T CA -0.158 62.038 62.100 0.160 0.000 1.000 55 T CB 0.452 69.384 68.868 0.106 0.000 1.008 55 T HN 0.887 nan 8.240 nan 0.000 0.473 56 S N 3.242 118.901 115.700 -0.068 0.000 2.586 56 S HA 0.570 5.042 4.470 0.004 0.000 0.274 56 S C 0.855 175.328 174.600 -0.212 0.000 1.281 56 S CA -0.878 57.043 58.200 -0.464 0.000 1.035 56 S CB 1.059 63.960 63.200 -0.498 0.000 0.962 56 S HN 0.555 nan 8.310 nan 0.000 0.512 57 L N 0.688 121.780 121.223 -0.218 0.000 2.519 57 L HA 0.403 4.746 4.340 0.004 0.000 0.194 57 L C 0.839 177.676 176.870 -0.056 0.000 1.072 57 L CA -0.090 54.690 54.840 -0.099 0.000 0.845 57 L CB -0.070 41.944 42.059 -0.075 0.000 1.138 57 L HN 0.846 nan 8.230 nan 0.000 0.487 58 R N -0.476 119.976 120.500 -0.080 0.000 2.733 58 R HA 0.626 4.968 4.340 0.004 0.000 0.272 58 R C -1.461 174.762 176.300 -0.127 0.000 1.029 58 R CA -0.656 55.419 56.100 -0.041 0.000 0.888 58 R CB 1.683 31.949 30.300 -0.056 0.000 1.251 58 R HN -0.021 nan 8.270 nan 0.000 0.464 59 I N 1.360 121.821 120.570 -0.181 0.000 2.569 59 I HA 0.646 4.819 4.170 0.004 0.000 0.296 59 I C -1.762 174.243 176.117 -0.187 0.000 1.028 59 I CA -1.504 59.615 61.300 -0.301 0.000 1.082 59 I CB 2.000 39.612 38.000 -0.647 0.000 1.264 59 I HN 0.719 nan 8.210 nan 0.000 0.429 60 L N 7.673 128.816 121.223 -0.133 0.000 2.431 60 L HA 0.540 4.882 4.340 0.004 0.000 0.266 60 L C -1.516 175.327 176.870 -0.044 0.000 0.978 60 L CA -0.300 54.487 54.840 -0.088 0.000 0.822 60 L CB 1.803 43.811 42.059 -0.086 0.000 1.310 60 L HN 0.634 nan 8.230 nan 0.000 0.409 61 N N 2.634 121.311 118.700 -0.038 0.000 2.426 61 N HA 0.220 4.963 4.740 0.004 0.000 0.257 61 N C -0.337 175.144 175.510 -0.048 0.000 1.002 61 N CA -0.213 52.834 53.050 -0.007 0.000 0.942 61 N CB 0.984 39.470 38.487 -0.001 0.000 1.112 61 N HN 0.806 nan 8.380 nan 0.000 0.499 62 N N 2.881 121.514 118.700 -0.112 0.000 2.214 62 N HA 0.193 4.935 4.740 0.004 0.000 0.214 62 N C 0.998 176.424 175.510 -0.139 0.000 1.132 62 N CA 0.230 53.188 53.050 -0.155 0.000 0.856 62 N CB 0.263 38.597 38.487 -0.255 0.000 1.020 62 N HN 0.677 nan 8.380 nan 0.000 0.509 63 G N 0.649 109.421 108.800 -0.046 0.000 2.217 63 G HA2 -0.329 3.634 3.960 0.004 0.000 0.246 63 G HA3 -0.329 3.634 3.960 0.004 0.000 0.246 63 G C 0.676 175.717 174.900 0.235 0.000 0.990 63 G CA 0.539 45.687 45.100 0.080 0.000 0.627 63 G HN 0.711 nan 8.290 nan 0.000 0.522 64 H N -1.029 118.139 119.070 0.164 0.000 3.440 64 H HA 0.720 5.288 4.556 0.020 0.000 0.259 64 H C 0.744 176.200 175.328 0.213 0.000 1.120 64 H CA 1.005 57.230 56.048 0.295 0.000 1.191 64 H CB 0.315 30.207 29.762 0.218 0.000 1.537 64 H HN 1.474 nan 8.280 nan 0.000 0.547 65 A N 1.112 123.886 122.820 -0.077 0.000 2.511 65 A HA 0.478 4.800 4.320 0.004 0.000 0.293 65 A C -1.941 175.634 177.584 -0.016 0.000 1.098 65 A CA -0.764 51.251 52.037 -0.038 0.000 0.643 65 A CB 0.480 19.406 19.000 -0.123 0.000 1.302 65 A HN 0.222 nan 8.150 nan 0.000 0.446 66 F N 0.162 120.152 119.950 0.066 0.000 2.469 66 F HA 0.749 5.265 4.527 -0.017 0.000 0.332 66 F C -0.365 175.402 175.800 -0.055 0.000 1.103 66 F CA -0.897 57.064 58.000 -0.065 0.000 0.979 66 F CB 1.111 40.027 39.000 -0.140 0.000 1.137 66 F HN 0.487 nan 8.300 nan 0.000 0.463 67 N N 2.143 120.815 118.700 -0.048 0.000 2.400 67 N HA 0.533 5.276 4.740 0.004 0.000 0.288 67 N C -1.525 173.859 175.510 -0.209 0.000 1.024 67 N CA -0.997 51.982 53.050 -0.119 0.000 0.894 67 N CB 2.527 40.954 38.487 -0.101 0.000 1.173 67 N HN 0.429 nan 8.380 nan 0.000 0.487 68 V N 2.295 121.943 119.914 -0.442 0.000 2.383 68 V HA 0.167 4.290 4.120 0.004 0.000 0.275 68 V C 0.069 175.923 176.094 -0.399 0.000 1.036 68 V CA -0.307 61.643 62.300 -0.584 0.000 0.889 68 V CB 0.869 32.019 31.823 -1.122 0.000 0.985 68 V HN 0.664 nan 8.190 nan 0.000 0.459 69 E N 3.924 123.931 120.200 -0.321 0.000 2.214 69 E HA 0.625 4.978 4.350 0.004 0.000 0.274 69 E C -1.408 175.005 176.600 -0.312 0.000 0.977 69 E CA -0.413 55.888 56.400 -0.166 0.000 0.827 69 E CB 1.941 31.572 29.700 -0.116 0.000 1.130 69 E HN 0.489 nan 8.360 nan 0.000 0.394 70 F N 0.467 120.396 119.950 -0.034 0.000 2.579 70 F HA 0.171 4.701 4.527 0.005 0.000 0.324 70 F C 0.141 175.952 175.800 0.019 0.000 1.058 70 F CA -1.115 56.885 58.000 0.001 0.000 0.944 70 F CB 1.343 40.337 39.000 -0.010 0.000 1.245 70 F HN 0.307 nan 8.300 nan 0.000 0.477 71 D N 1.587 122.106 120.400 0.198 0.000 2.344 71 D HA 0.070 4.712 4.640 0.004 0.000 0.253 71 D C -0.136 176.268 176.300 0.173 0.000 1.255 71 D CA -0.090 53.995 54.000 0.143 0.000 0.894 71 D CB 0.296 41.157 40.800 0.101 0.000 1.067 71 D HN 0.498 nan 8.370 nan 0.000 0.492 72 D N 1.405 121.923 120.400 0.197 0.000 2.738 72 D HA -0.026 4.616 4.640 0.004 0.000 0.246 72 D C 0.425 176.880 176.300 0.258 0.000 1.270 72 D CA -0.298 53.846 54.000 0.241 0.000 0.833 72 D CB -0.337 40.706 40.800 0.405 0.000 1.040 72 D HN 0.188 nan 8.370 nan 0.000 0.487 73 S N -1.412 114.392 115.700 0.173 0.000 2.575 73 S HA 0.139 4.611 4.470 0.004 0.000 0.215 73 S C 0.657 175.329 174.600 0.121 0.000 0.966 73 S CA -0.208 58.086 58.200 0.156 0.000 0.911 73 S CB 0.211 63.475 63.200 0.108 0.000 0.780 73 S HN 0.281 nan 8.310 nan 0.000 0.514 74 Q N -0.008 119.849 119.800 0.095 0.000 2.534 74 Q HA 0.295 4.637 4.340 0.004 0.000 0.290 74 Q C -2.012 174.003 176.000 0.025 0.000 0.991 74 Q CA -0.891 54.945 55.803 0.055 0.000 0.783 74 Q CB 1.211 29.976 28.738 0.046 0.000 1.470 74 Q HN 0.052 nan 8.270 nan 0.000 0.406 75 D N 1.812 122.210 120.400 -0.002 0.000 2.489 75 D HA 0.073 4.716 4.640 0.004 0.000 0.237 75 D C 0.173 176.475 176.300 0.004 0.000 1.212 75 D CA 0.558 54.543 54.000 -0.025 0.000 1.058 75 D CB 0.464 41.242 40.800 -0.038 0.000 1.098 75 D HN 0.280 nan 8.370 nan 0.000 0.509 76 K N 0.422 120.833 120.400 0.019 0.000 2.262 76 K HA 0.261 4.584 4.320 0.004 0.000 0.200 76 K C 0.496 177.128 176.600 0.053 0.000 1.058 76 K CA 0.211 56.522 56.287 0.039 0.000 0.974 76 K CB 0.768 33.302 32.500 0.057 0.000 0.910 76 K HN 0.183 nan 8.250 nan 0.000 0.484 77 A N 1.936 124.782 122.820 0.043 0.000 2.410 77 A HA 0.492 4.815 4.320 0.004 0.000 0.289 77 A C -0.584 177.092 177.584 0.153 0.000 1.200 77 A CA -0.668 51.431 52.037 0.103 0.000 0.751 77 A CB 0.664 19.569 19.000 -0.158 0.000 1.161 77 A HN 0.018 nan 8.150 nan 0.000 0.459 78 V N 0.469 120.499 119.914 0.194 0.000 3.001 78 V HA 0.816 4.939 4.120 0.004 0.000 0.314 78 V C -0.681 175.453 176.094 0.067 0.000 1.099 78 V CA -1.022 61.351 62.300 0.122 0.000 0.989 78 V CB 1.926 33.755 31.823 0.011 0.000 1.040 78 V HN 0.758 nan 8.190 nan 0.000 0.434 79 L N 3.229 124.442 121.223 -0.016 0.000 2.362 79 L HA 0.769 5.111 4.340 0.004 0.000 0.275 79 L C -0.602 176.191 176.870 -0.129 0.000 0.998 79 L CA -0.432 54.286 54.840 -0.205 0.000 0.820 79 L CB 1.734 43.475 42.059 -0.531 0.000 1.270 79 L HN 1.081 nan 8.230 nan 0.000 0.415 80 K N 2.931 123.245 120.400 -0.144 0.000 2.533 80 K HA 0.824 5.147 4.320 0.004 0.000 0.284 80 K C -0.303 176.222 176.600 -0.125 0.000 1.025 80 K CA -0.071 56.163 56.287 -0.089 0.000 0.900 80 K CB 1.812 34.286 32.500 -0.043 0.000 1.519 80 K HN 0.711 nan 8.250 nan 0.000 0.432 81 G N -0.660 108.087 108.800 -0.089 0.000 2.587 81 G HA2 0.224 4.186 3.960 0.004 0.000 0.212 81 G HA3 0.224 4.186 3.960 0.004 0.000 0.212 81 G C 0.510 175.343 174.900 -0.112 0.000 1.327 81 G CA 0.600 45.652 45.100 -0.080 0.000 0.898 81 G HN 1.734 nan 8.290 nan 0.000 0.551 82 G N -0.485 108.273 108.800 -0.070 0.000 2.596 82 G HA2 -0.058 3.905 3.960 0.004 0.000 0.295 82 G HA3 -0.058 3.905 3.960 0.004 0.000 0.295 82 G C -0.252 174.649 174.900 0.001 0.000 1.240 82 G CA 1.672 46.741 45.100 -0.052 0.000 0.985 82 G HN 1.613 nan 8.290 nan 0.000 0.555 83 P HA 0.210 nan 4.420 nan 0.000 0.249 83 P C 0.689 177.966 177.300 -0.037 0.000 1.229 83 P CA 0.388 63.490 63.100 0.002 0.000 0.788 83 P CB -0.027 31.693 31.700 0.034 0.000 1.072 84 L N 0.467 121.640 121.223 -0.083 0.000 2.399 84 L HA 0.376 4.719 4.340 0.004 0.000 0.266 84 L C 0.302 177.196 176.870 0.041 0.000 1.114 84 L CA -0.489 54.326 54.840 -0.042 0.000 0.804 84 L CB 0.495 42.463 42.059 -0.152 0.000 1.146 84 L HN -0.228 nan 8.230 nan 0.000 0.451 85 D N 1.906 122.371 120.400 0.109 0.000 2.408 85 D HA 0.587 5.230 4.640 0.004 0.000 0.243 85 D C 0.281 176.631 176.300 0.084 0.000 1.075 85 D CA 0.221 54.261 54.000 0.067 0.000 0.832 85 D CB 1.984 42.807 40.800 0.039 0.000 1.162 85 D HN 0.777 nan 8.370 nan 0.000 0.515 86 G N 1.596 110.412 108.800 0.027 0.000 2.592 86 G HA2 -0.102 3.860 3.960 0.004 0.000 0.684 86 G HA3 -0.102 3.860 3.960 0.004 0.000 0.684 86 G C -0.688 174.215 174.900 0.004 0.000 1.291 86 G CA -0.971 44.100 45.100 -0.048 0.000 0.891 86 G HN 0.417 nan 8.290 nan 0.000 0.544 87 T N 0.843 115.329 114.554 -0.114 0.000 2.794 87 T HA 0.614 4.967 4.350 0.004 0.000 0.280 87 T C -0.978 173.597 174.700 -0.208 0.000 0.987 87 T CA 0.022 62.074 62.100 -0.080 0.000 0.993 87 T CB 1.124 69.922 68.868 -0.115 0.000 0.939 87 T HN 0.476 nan 8.240 nan 0.000 0.449 88 Y N 1.920 122.112 120.300 -0.180 0.000 2.328 88 Y HA 0.446 4.997 4.550 0.003 0.000 0.337 88 Y C 0.905 176.689 175.900 -0.193 0.000 0.966 88 Y CA -0.998 56.987 58.100 -0.192 0.000 1.136 88 Y CB 1.133 39.511 38.460 -0.138 0.000 1.170 88 Y HN 0.356 nan 8.280 nan 0.000 0.470 89 R N 2.577 122.870 120.500 -0.344 0.000 2.357 89 R HA 0.334 4.676 4.340 0.004 0.000 0.296 89 R C -0.915 175.290 176.300 -0.157 0.000 1.052 89 R CA -1.052 54.848 56.100 -0.334 0.000 0.988 89 R CB 0.983 30.879 30.300 -0.674 0.000 1.025 89 R HN 0.529 nan 8.270 nan 0.000 0.469 90 L N 4.334 125.499 121.223 -0.096 0.000 2.410 90 L HA 0.100 4.443 4.340 0.004 0.000 0.273 90 L C 0.598 177.397 176.870 -0.118 0.000 1.144 90 L CA 0.783 55.425 54.840 -0.329 0.000 0.863 90 L CB 0.581 42.288 42.059 -0.587 0.000 1.140 90 L HN 0.773 nan 8.230 nan 0.000 0.463 91 I N 2.629 123.196 120.570 -0.006 0.000 3.616 91 I HA 0.170 4.342 4.170 0.004 0.000 0.296 91 I C -0.317 175.881 176.117 0.135 0.000 1.226 91 I CA 0.066 61.455 61.300 0.148 0.000 1.394 91 I CB 0.267 38.409 38.000 0.236 0.000 1.171 91 I HN 0.895 nan 8.210 nan 0.000 0.442 92 Q N 0.415 120.263 119.800 0.080 0.000 2.702 92 Q HA 0.384 4.726 4.340 0.004 0.000 0.289 92 Q C -1.258 174.835 176.000 0.154 0.000 0.923 92 Q CA -0.816 55.083 55.803 0.160 0.000 0.787 92 Q CB 1.256 30.020 28.738 0.044 0.000 1.476 92 Q HN 0.150 nan 8.270 nan 0.000 0.402 93 F N -1.336 118.682 119.950 0.113 0.000 2.613 93 F HA 0.932 5.465 4.527 0.011 0.000 0.314 93 F C -0.925 174.837 175.800 -0.062 0.000 1.075 93 F CA -0.615 57.348 58.000 -0.061 0.000 0.945 93 F CB 1.937 40.873 39.000 -0.106 0.000 1.310 93 F HN 0.885 nan 8.300 nan 0.000 0.467 94 H N -0.703 118.398 119.070 0.052 0.000 2.948 94 H HA 0.630 5.192 4.556 0.010 0.000 0.315 94 H C -2.296 172.848 175.328 -0.307 0.000 1.360 94 H CA -1.095 54.851 56.048 -0.171 0.000 1.125 94 H CB 1.783 31.464 29.762 -0.135 0.000 1.844 94 H HN 0.670 nan 8.280 nan 0.000 0.529 95 F N -0.219 119.652 119.950 -0.131 0.000 2.631 95 F HA 0.494 5.019 4.527 -0.003 0.000 0.328 95 F C 0.113 175.893 175.800 -0.033 0.000 1.067 95 F CA -0.651 57.361 58.000 0.021 0.000 0.969 95 F CB 1.944 41.044 39.000 0.166 0.000 1.332 95 F HN 0.423 nan 8.300 nan 0.000 0.490 96 H N 0.077 119.477 119.070 0.550 0.000 2.667 96 H HA 0.341 4.903 4.556 0.009 0.000 0.353 96 H C -1.532 174.124 175.328 0.546 0.000 1.072 96 H CA -0.912 55.346 56.048 0.351 0.000 1.214 96 H CB 2.035 31.969 29.762 0.286 0.000 1.600 96 H HN 0.806 nan 8.280 nan 0.000 0.527 97 W N 1.548 123.100 121.300 0.419 0.000 3.047 97 W HA 0.703 5.354 4.660 -0.014 0.000 0.341 97 W C -0.749 175.992 176.519 0.370 0.000 1.225 97 W CA -1.388 56.171 57.345 0.357 0.000 1.150 97 W CB 0.580 30.272 29.460 0.386 0.000 1.470 97 W HN 0.684 nan 8.180 nan 0.000 0.578 98 G N -0.226 108.851 108.800 0.461 0.000 2.552 98 G HA2 0.421 4.383 3.960 0.004 0.000 0.324 98 G HA3 0.421 4.383 3.960 0.004 0.000 0.324 98 G C 0.268 175.384 174.900 0.360 0.000 1.217 98 G CA -0.439 44.895 45.100 0.390 0.000 0.989 98 G HN 0.883 nan 8.290 nan 0.000 0.490 99 S N -1.095 114.778 115.700 0.288 0.000 2.527 99 S HA 0.207 4.680 4.470 0.004 0.000 0.222 99 S C 0.629 175.332 174.600 0.171 0.000 0.985 99 S CA 0.283 58.616 58.200 0.222 0.000 0.921 99 S CB -0.121 63.187 63.200 0.181 0.000 0.772 99 S HN 0.199 nan 8.310 nan 0.000 0.529 100 L N 1.346 122.665 121.223 0.160 0.000 2.327 100 L HA 0.503 4.845 4.340 0.004 0.000 0.258 100 L C -0.005 176.918 176.870 0.089 0.000 1.024 100 L CA -0.391 54.512 54.840 0.105 0.000 0.825 100 L CB 1.451 43.563 42.059 0.088 0.000 1.386 100 L HN -0.052 nan 8.230 nan 0.000 0.417 101 D N 0.992 121.424 120.400 0.053 0.000 2.348 101 D HA -0.013 4.630 4.640 0.004 0.000 0.216 101 D C 1.484 177.793 176.300 0.014 0.000 0.970 101 D CA 0.830 54.851 54.000 0.036 0.000 0.889 101 D CB 0.335 41.145 40.800 0.016 0.000 0.912 101 D HN 0.781 nan 8.370 nan 0.000 0.524 102 G N 0.091 108.892 108.800 0.001 0.000 3.434 102 G HA2 0.141 4.104 3.960 0.004 0.000 0.258 102 G HA3 0.141 4.104 3.960 0.004 0.000 0.258 102 G C 0.202 175.056 174.900 -0.077 0.000 1.128 102 G CA -0.287 44.786 45.100 -0.045 0.000 0.792 102 G HN 0.286 nan 8.290 nan 0.000 0.539 103 Q N -2.994 116.766 119.800 -0.067 0.000 2.522 103 Q HA 0.618 4.961 4.340 0.004 0.000 0.285 103 Q C 0.090 175.971 176.000 -0.199 0.000 0.982 103 Q CA -0.566 55.112 55.803 -0.208 0.000 0.805 103 Q CB 1.524 30.195 28.738 -0.111 0.000 1.457 103 Q HN 0.417 nan 8.270 nan 0.000 0.394 104 G N 0.642 109.109 108.800 -0.555 0.000 3.345 104 G HA2 -0.169 3.793 3.960 0.004 0.000 0.199 104 G HA3 -0.169 3.793 3.960 0.004 0.000 0.199 104 G C 0.090 174.891 174.900 -0.165 0.000 1.057 104 G CA 0.044 44.981 45.100 -0.270 0.000 0.865 104 G HN 1.165 nan 8.290 nan 0.000 0.449 105 S N 0.625 116.283 115.700 -0.070 0.000 2.593 105 S HA 0.553 5.025 4.470 0.004 0.000 0.269 105 S C 0.877 175.488 174.600 0.018 0.000 1.334 105 S CA 0.663 58.957 58.200 0.156 0.000 1.015 105 S CB 1.979 65.423 63.200 0.408 0.000 0.912 105 S HN 0.386 nan 8.310 nan 0.000 0.541 106 E N 0.758 121.058 120.200 0.167 0.000 2.045 106 E HA 0.010 4.363 4.350 0.004 0.000 0.190 106 E C -0.094 176.502 176.600 -0.007 0.000 0.968 106 E CA 0.573 57.026 56.400 0.087 0.000 0.813 106 E CB -0.210 29.514 29.700 0.039 0.000 0.780 106 E HN 0.773 nan 8.360 nan 0.000 0.455 107 H N 0.728 119.890 119.070 0.154 0.000 2.707 107 H HA 0.107 4.665 4.556 0.004 0.000 0.359 107 H C 0.146 175.625 175.328 0.252 0.000 1.113 107 H CA 0.426 56.566 56.048 0.155 0.000 1.422 107 H CB 0.886 30.756 29.762 0.180 0.000 1.443 107 H HN 0.050 nan 8.280 nan 0.000 0.591 108 T N -0.810 113.851 114.554 0.178 0.000 2.926 108 T HA 0.653 5.006 4.350 0.004 0.000 0.289 108 T C -0.732 173.944 174.700 -0.041 0.000 1.054 108 T CA -1.012 61.109 62.100 0.034 0.000 1.015 108 T CB 1.315 70.150 68.868 -0.055 0.000 1.167 108 T HN 0.274 nan 8.240 nan 0.000 0.526 109 V N 1.983 121.820 119.914 -0.129 0.000 2.443 109 V HA 0.361 4.484 4.120 0.004 0.000 0.293 109 V C -0.653 175.358 176.094 -0.138 0.000 1.021 109 V CA -0.670 61.524 62.300 -0.177 0.000 0.848 109 V CB 0.975 32.727 31.823 -0.119 0.000 0.998 109 V HN 1.106 nan 8.190 nan 0.000 0.424 110 D N 4.792 125.113 120.400 -0.132 0.000 2.708 110 D HA -0.178 4.464 4.640 0.004 0.000 0.236 110 D C 1.069 177.321 176.300 -0.079 0.000 1.146 110 D CA 0.967 54.919 54.000 -0.080 0.000 0.662 110 D CB -0.432 40.342 40.800 -0.044 0.000 1.059 110 D HN 0.836 nan 8.370 nan 0.000 0.428 111 K N -2.685 117.660 120.400 -0.092 0.000 3.529 111 K HA -0.275 4.048 4.320 0.004 0.000 0.313 111 K C 0.580 177.105 176.600 -0.125 0.000 1.316 111 K CA 1.289 57.521 56.287 -0.091 0.000 0.988 111 K CB -1.309 31.151 32.500 -0.068 0.000 1.252 111 K HN 0.573 nan 8.250 nan 0.000 0.438 112 K N 2.461 122.761 120.400 -0.167 0.000 2.379 112 K HA 0.090 4.413 4.320 0.004 0.000 0.284 112 K C -0.302 176.113 176.600 -0.308 0.000 1.044 112 K CA 0.175 56.304 56.287 -0.263 0.000 0.974 112 K CB 0.498 32.786 32.500 -0.352 0.000 0.962 112 K HN -0.006 nan 8.250 nan 0.000 0.474 113 K N 3.591 123.811 120.400 -0.300 0.000 2.156 113 K HA 0.178 4.501 4.320 0.004 0.000 0.271 113 K C -0.753 175.660 176.600 -0.312 0.000 0.995 113 K CA -0.554 55.581 56.287 -0.253 0.000 0.890 113 K CB 0.846 33.189 32.500 -0.261 0.000 1.073 113 K HN 0.393 nan 8.250 nan 0.000 0.454 114 Y N -0.225 119.986 120.300 -0.148 0.000 2.496 114 Y HA 0.217 4.769 4.550 0.003 0.000 0.325 114 Y C 1.391 177.288 175.900 -0.004 0.000 1.271 114 Y CA -0.263 57.801 58.100 -0.060 0.000 1.368 114 Y CB 0.938 39.403 38.460 0.008 0.000 1.415 114 Y HN 0.714 nan 8.280 nan 0.000 0.527 115 A N 0.359 123.313 122.820 0.223 0.000 2.014 115 A HA 0.432 4.755 4.320 0.004 0.000 0.218 115 A C 0.719 178.442 177.584 0.232 0.000 1.163 115 A CA 1.465 53.596 52.037 0.157 0.000 0.652 115 A CB -0.521 18.547 19.000 0.113 0.000 0.808 115 A HN 0.715 nan 8.150 nan 0.000 0.449 116 A N -1.568 121.439 122.820 0.312 0.000 2.564 116 A HA 0.672 4.995 4.320 0.004 0.000 0.291 116 A C -1.079 176.764 177.584 0.432 0.000 1.102 116 A CA -0.292 51.997 52.037 0.420 0.000 0.660 116 A CB 0.759 20.047 19.000 0.481 0.000 1.283 116 A HN 0.199 nan 8.150 nan 0.000 0.430 117 E N -0.085 120.385 120.200 0.449 0.000 2.290 117 E HA 0.513 4.865 4.350 0.004 0.000 0.274 117 E C -2.019 174.688 176.600 0.177 0.000 0.889 117 E CA -0.641 55.933 56.400 0.291 0.000 0.760 117 E CB 1.812 31.655 29.700 0.240 0.000 1.206 117 E HN 0.734 nan 8.360 nan 0.000 0.419 118 L N 4.564 125.811 121.223 0.040 0.000 2.289 118 L HA 0.428 4.771 4.340 0.004 0.000 0.285 118 L C -1.471 175.305 176.870 -0.157 0.000 1.049 118 L CA -0.069 54.598 54.840 -0.287 0.000 0.804 118 L CB 0.934 42.806 42.059 -0.312 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.514 124.425 119.070 -0.264 0.000 2.646 119 H HA 0.471 5.029 4.556 0.003 0.000 0.328 119 H C -1.063 174.120 175.328 -0.241 0.000 0.998 119 H CA -0.851 55.087 56.048 -0.183 0.000 1.225 119 H CB 1.324 30.974 29.762 -0.188 0.000 1.457 119 H HN 0.485 nan 8.280 nan 0.000 0.505 120 L N 4.520 125.754 121.223 0.018 0.000 2.255 120 L HA 0.263 4.606 4.340 0.004 0.000 0.289 120 L C -0.389 176.445 176.870 -0.060 0.000 1.046 120 L CA -0.641 54.191 54.840 -0.013 0.000 0.816 120 L CB 1.083 43.178 42.059 0.059 0.000 1.197 120 L HN 0.367 nan 8.230 nan 0.000 0.427 121 V N 2.951 122.786 119.914 -0.132 0.000 2.407 121 V HA 0.368 4.490 4.120 0.004 0.000 0.278 121 V C -0.468 175.524 176.094 -0.170 0.000 1.037 121 V CA -0.599 61.670 62.300 -0.053 0.000 0.900 121 V CB 0.856 32.721 31.823 0.071 0.000 0.983 121 V HN 0.642 nan 8.190 nan 0.000 0.459 122 H N 3.393 122.524 119.070 0.102 0.000 2.768 122 H HA 0.630 5.190 4.556 0.007 0.000 0.371 122 H C -0.720 174.805 175.328 0.329 0.000 1.151 122 H CA -0.763 55.375 56.048 0.150 0.000 1.165 122 H CB 1.467 31.274 29.762 0.076 0.000 1.722 122 H HN 0.779 nan 8.280 nan 0.000 0.543 123 W N 1.124 122.644 121.300 0.368 0.000 2.689 123 W HA 0.454 5.116 4.660 0.004 0.000 0.340 123 W C -0.705 175.855 176.519 0.068 0.000 1.060 123 W CA -0.893 56.615 57.345 0.272 0.000 1.218 123 W CB 0.991 30.607 29.460 0.260 0.000 1.410 123 W HN 0.446 nan 8.180 nan 0.000 0.528 124 N N 2.864 121.578 118.700 0.023 0.000 2.431 124 N HA 0.033 4.775 4.740 0.004 0.000 0.265 124 N C 0.488 175.882 175.510 -0.192 0.000 1.184 124 N CA 0.428 53.123 53.050 -0.591 0.000 0.943 124 N CB 0.917 39.078 38.487 -0.543 0.000 1.080 124 N HN 0.525 nan 8.380 nan 0.000 0.477 128 Y N 1.094 121.447 120.300 0.088 0.000 2.457 128 Y HA 0.348 4.901 4.550 0.004 0.000 0.263 128 Y C 1.674 177.636 175.900 0.104 0.000 1.164 128 Y CA 0.707 58.856 58.100 0.083 0.000 1.274 128 Y CB 1.048 39.544 38.460 0.059 0.000 1.097 128 Y HN 0.465 nan 8.280 nan 0.000 0.523 129 G N 0.637 109.623 108.800 0.309 0.000 2.900 129 G HA2 -0.347 3.616 3.960 0.004 0.000 0.223 129 G HA3 -0.347 3.616 3.960 0.004 0.000 0.223 129 G C -0.027 174.927 174.900 0.089 0.000 1.293 129 G CA 0.633 45.865 45.100 0.220 0.000 0.792 129 G HN 0.511 nan 8.290 nan 0.000 0.527 130 D N -1.924 118.358 120.400 -0.196 0.000 2.626 130 D HA 0.592 5.235 4.640 0.004 0.000 0.278 130 D C 0.627 176.407 176.300 -0.866 0.000 1.211 130 D CA -0.340 53.229 54.000 -0.719 0.000 0.903 130 D CB 0.039 40.649 40.800 -0.317 0.000 1.408 130 D HN 0.235 nan 8.370 nan 0.000 0.454 131 F N 0.726 119.938 119.950 -1.230 0.000 2.126 131 F HA 0.054 4.586 4.527 0.008 0.000 0.299 131 F C 2.174 177.798 175.800 -0.293 0.000 1.096 131 F CA 2.433 59.976 58.000 -0.761 0.000 1.255 131 F CB -0.379 38.227 39.000 -0.656 0.000 0.997 131 F HN 0.518 nan 8.300 nan 0.000 0.479 132 G N 0.248 108.969 108.800 -0.132 0.000 2.422 132 G HA2 -0.218 3.745 3.960 0.004 0.000 0.218 132 G HA3 -0.218 3.745 3.960 0.004 0.000 0.218 132 G C 1.721 176.528 174.900 -0.155 0.000 1.146 132 G CA 0.663 45.707 45.100 -0.094 0.000 0.769 132 G HN 0.195 nan 8.290 nan 0.000 0.547 133 K N 0.967 121.274 120.400 -0.154 0.000 2.062 133 K HA 0.167 4.489 4.320 0.004 0.000 0.205 133 K C 2.838 179.308 176.600 -0.216 0.000 1.051 133 K CA 1.014 57.220 56.287 -0.134 0.000 0.941 133 K CB -0.831 31.639 32.500 -0.051 0.000 0.719 133 K HN 0.239 nan 8.250 nan 0.000 0.440 134 A N 1.725 124.432 122.820 -0.188 0.000 1.978 134 A HA -0.127 4.195 4.320 0.004 0.000 0.220 134 A C 2.155 179.585 177.584 -0.256 0.000 1.170 134 A CA 1.852 53.785 52.037 -0.174 0.000 0.636 134 A CB -0.800 18.230 19.000 0.051 0.000 0.810 134 A HN 0.172 nan 8.150 nan 0.000 0.448 135 V N -2.915 116.811 119.914 -0.313 0.000 3.592 135 V HA -0.016 4.107 4.120 0.004 0.000 0.272 135 V C 1.222 177.237 176.094 -0.133 0.000 1.228 135 V CA 1.526 63.731 62.300 -0.157 0.000 1.173 135 V CB -0.945 30.837 31.823 -0.070 0.000 0.873 135 V HN 0.595 nan 8.190 nan 0.000 0.476 136 Q N -0.022 119.663 119.800 -0.190 0.000 2.247 136 Q HA 0.271 4.614 4.340 0.004 0.000 0.204 136 Q C 0.027 175.904 176.000 -0.205 0.000 0.872 136 Q CA 0.013 55.713 55.803 -0.172 0.000 0.951 136 Q CB 0.495 29.137 28.738 -0.159 0.000 1.099 136 Q HN 0.648 nan 8.270 nan 0.000 0.501 137 Q N 0.225 119.869 119.800 -0.260 0.000 2.345 137 Q HA 0.222 4.565 4.340 0.004 0.000 0.268 137 Q C -1.955 173.986 176.000 -0.098 0.000 1.054 137 Q CA -2.134 53.508 55.803 -0.267 0.000 0.835 137 Q CB 1.387 29.747 28.738 -0.630 0.000 1.339 137 Q HN -0.069 nan 8.270 nan 0.000 0.447 138 P HA -0.131 nan 4.420 nan 0.000 0.222 138 P C 0.126 177.466 177.300 0.068 0.000 1.147 138 P CA 1.295 64.408 63.100 0.022 0.000 0.790 138 P CB 0.415 32.132 31.700 0.028 0.000 0.780 139 D N -1.467 119.003 120.400 0.116 0.000 2.696 139 D HA 0.135 4.778 4.640 0.004 0.000 0.269 139 D C 1.533 178.025 176.300 0.319 0.000 1.319 139 D CA -0.447 53.676 54.000 0.205 0.000 0.826 139 D CB -0.893 40.046 40.800 0.231 0.000 1.086 139 D HN 0.012 nan 8.370 nan 0.000 0.481 140 G N 0.270 109.190 108.800 0.200 0.000 2.448 140 G HA2 0.129 4.092 3.960 0.004 0.000 0.218 140 G HA3 0.129 4.092 3.960 0.004 0.000 0.218 140 G C 0.664 175.756 174.900 0.320 0.000 1.135 140 G CA 0.322 45.553 45.100 0.219 0.000 0.784 140 G HN 0.287 nan 8.290 nan 0.000 0.543 141 L N -0.415 120.974 121.223 0.276 0.000 2.354 141 L HA 0.751 5.094 4.340 0.004 0.000 0.264 141 L C -0.694 176.209 176.870 0.056 0.000 1.008 141 L CA -1.174 53.815 54.840 0.249 0.000 0.819 141 L CB 2.461 44.548 42.059 0.046 0.000 1.339 141 L HN 0.001 nan 8.230 nan 0.000 0.420 142 A N 1.870 124.645 122.820 -0.076 0.000 2.353 142 A HA 0.778 5.100 4.320 0.004 0.000 0.299 142 A C -1.091 176.325 177.584 -0.281 0.000 1.089 142 A CA -0.459 51.323 52.037 -0.425 0.000 0.736 142 A CB 1.612 20.076 19.000 -0.892 0.000 1.195 142 A HN 0.346 nan 8.150 nan 0.000 0.447 143 V N 3.497 123.110 119.914 -0.501 0.000 2.495 143 V HA 0.402 4.524 4.120 0.004 0.000 0.298 143 V C -0.177 175.733 176.094 -0.306 0.000 1.031 143 V CA -0.492 61.528 62.300 -0.466 0.000 0.871 143 V CB 1.681 32.868 31.823 -1.060 0.000 0.988 143 V HN 0.825 nan 8.190 nan 0.000 0.432 144 L N 4.068 125.256 121.223 -0.058 0.000 2.265 144 L HA 0.696 5.039 4.340 0.004 0.000 0.288 144 L C 0.667 177.611 176.870 0.124 0.000 1.058 144 L CA -0.036 54.813 54.840 0.016 0.000 0.809 144 L CB 1.172 43.262 42.059 0.051 0.000 1.179 144 L HN 0.837 nan 8.230 nan 0.000 0.429 145 G N 5.580 114.484 108.800 0.173 0.000 2.416 145 G HA2 0.684 4.646 3.960 0.004 0.000 0.324 145 G HA3 0.684 4.646 3.960 0.004 0.000 0.324 145 G C -0.928 173.930 174.900 -0.069 0.000 1.194 145 G CA -0.388 44.830 45.100 0.197 0.000 0.922 145 G HN 0.502 nan 8.290 nan 0.000 0.467 146 I N 1.419 121.927 120.570 -0.104 0.000 2.499 146 I HA 0.328 4.501 4.170 0.004 0.000 0.288 146 I C -0.843 175.192 176.117 -0.137 0.000 1.048 146 I CA -0.684 60.539 61.300 -0.128 0.000 1.062 146 I CB 2.199 40.186 38.000 -0.021 0.000 1.238 146 I HN 0.253 nan 8.210 nan 0.000 0.426 147 F N 5.901 125.830 119.950 -0.036 0.000 2.399 147 F HA 0.392 4.921 4.527 0.004 0.000 0.342 147 F C -0.069 175.686 175.800 -0.075 0.000 1.106 147 F CA -0.317 57.583 58.000 -0.168 0.000 1.196 147 F CB 0.647 39.213 39.000 -0.722 0.000 1.163 147 F HN 0.144 nan 8.300 nan 0.000 0.547 148 L N 3.490 124.864 121.223 0.253 0.000 2.333 148 L HA 0.451 4.793 4.340 0.004 0.000 0.280 148 L C -0.398 176.619 176.870 0.245 0.000 1.004 148 L CA -0.665 54.306 54.840 0.220 0.000 0.820 148 L CB 1.746 43.948 42.059 0.239 0.000 1.247 148 L HN 0.603 nan 8.230 nan 0.000 0.416 149 K N 2.003 122.527 120.400 0.206 0.000 2.267 149 K HA 0.803 5.125 4.320 0.004 0.000 0.246 149 K C -1.183 175.477 176.600 0.099 0.000 0.954 149 K CA -0.922 55.489 56.287 0.207 0.000 0.824 149 K CB 2.009 34.662 32.500 0.254 0.000 1.167 149 K HN 0.159 nan 8.250 nan 0.000 0.431 150 V N 1.809 121.760 119.914 0.062 0.000 2.461 150 V HA 0.493 4.616 4.120 0.004 0.000 0.275 150 V C 0.530 176.637 176.094 0.021 0.000 1.047 150 V CA 0.759 63.070 62.300 0.018 0.000 0.955 150 V CB 0.447 32.270 31.823 -0.001 0.000 0.988 150 V HN 1.093 nan 8.190 nan 0.000 0.471 151 G N 3.646 112.454 108.800 0.012 0.000 2.947 151 G HA2 0.245 4.207 3.960 0.004 0.000 0.115 151 G HA3 0.245 4.207 3.960 0.004 0.000 0.115 151 G C -0.341 174.563 174.900 0.006 0.000 1.214 151 G CA -0.115 44.994 45.100 0.013 0.000 1.324 151 G HN 0.554 nan 8.290 nan 0.000 0.645 152 S N 0.609 116.316 115.700 0.012 0.000 2.603 152 S HA 0.615 5.087 4.470 0.004 0.000 0.268 152 S C 0.617 175.222 174.600 0.009 0.000 1.317 152 S CA 0.215 58.421 58.200 0.009 0.000 1.012 152 S CB 1.332 64.541 63.200 0.014 0.000 0.926 152 S HN 1.220 nan 8.310 nan 0.000 0.539 153 A N 1.666 124.490 122.820 0.006 0.000 2.462 153 A HA 0.389 4.711 4.320 0.004 0.000 0.243 153 A C 0.158 177.758 177.584 0.026 0.000 1.076 153 A CA -0.175 51.867 52.037 0.008 0.000 0.773 153 A CB -0.019 18.985 19.000 0.006 0.000 1.010 153 A HN 0.565 nan 8.150 nan 0.000 0.493 154 K N 3.169 123.593 120.400 0.039 0.000 2.264 154 K HA 0.437 4.760 4.320 0.004 0.000 0.277 154 K C -2.256 174.393 176.600 0.081 0.000 1.067 154 K CA -2.114 54.213 56.287 0.066 0.000 0.900 154 K CB 1.052 33.608 32.500 0.092 0.000 1.124 154 K HN 0.293 nan 8.250 nan 0.000 0.469 155 P HA -0.069 nan 4.420 nan 0.000 0.216 155 P C 0.884 178.254 177.300 0.117 0.000 1.153 155 P CA 1.047 64.193 63.100 0.077 0.000 0.848 155 P CB 0.247 31.980 31.700 0.055 0.000 0.787 156 G N -0.510 108.370 108.800 0.133 0.000 2.509 156 G HA2 -0.198 3.765 3.960 0.004 0.000 0.218 156 G HA3 -0.198 3.765 3.960 0.004 0.000 0.218 156 G C 1.304 176.413 174.900 0.348 0.000 1.124 156 G CA 0.217 45.432 45.100 0.191 0.000 0.776 156 G HN 0.226 nan 8.290 nan 0.000 0.547 157 L N -0.234 121.160 121.223 0.285 0.000 2.446 157 L HA 0.272 4.615 4.340 0.004 0.000 0.219 157 L C 2.506 179.524 176.870 0.247 0.000 1.116 157 L CA 0.980 56.009 54.840 0.315 0.000 0.844 157 L CB 0.055 42.254 42.059 0.234 0.000 0.970 157 L HN 0.181 nan 8.230 nan 0.000 0.457 158 Q N 0.061 119.977 119.800 0.194 0.000 2.170 158 Q HA -0.210 4.132 4.340 0.004 0.000 0.203 158 Q C 2.116 178.209 176.000 0.154 0.000 0.976 158 Q CA 1.687 57.571 55.803 0.135 0.000 0.858 158 Q CB -0.061 28.736 28.738 0.098 0.000 0.907 158 Q HN 0.412 nan 8.270 nan 0.000 0.433 159 K N -1.026 119.520 120.400 0.243 0.000 2.103 159 K HA -0.120 4.202 4.320 0.004 0.000 0.207 159 K C 1.871 178.649 176.600 0.298 0.000 1.048 159 K CA 1.419 57.873 56.287 0.278 0.000 0.930 159 K CB -0.026 32.700 32.500 0.376 0.000 0.716 159 K HN 0.099 nan 8.250 nan 0.000 0.444 160 V N 0.463 120.511 119.914 0.223 0.000 2.323 160 V HA -0.198 3.925 4.120 0.004 0.000 0.244 160 V C 2.212 178.205 176.094 -0.168 0.000 1.041 160 V CA 1.324 63.602 62.300 -0.037 0.000 1.025 160 V CB -0.225 31.611 31.823 0.022 0.000 0.656 160 V HN 0.073 nan 8.190 nan 0.000 0.451 161 V N 0.363 120.248 119.914 -0.050 0.000 2.332 161 V HA -0.279 3.844 4.120 0.004 0.000 0.248 161 V C 2.240 178.273 176.094 -0.103 0.000 1.055 161 V CA 2.284 64.535 62.300 -0.081 0.000 1.038 161 V CB -0.633 31.192 31.823 0.003 0.000 0.651 161 V HN 0.580 nan 8.190 nan 0.000 0.450 162 D N -0.817 119.560 120.400 -0.039 0.000 2.269 162 D HA -0.087 4.555 4.640 0.004 0.000 0.208 162 D C 1.917 178.177 176.300 -0.066 0.000 0.963 162 D CA 0.944 54.923 54.000 -0.035 0.000 0.864 162 D CB 0.066 40.875 40.800 0.015 0.000 0.936 162 D HN 0.360 nan 8.370 nan 0.000 0.505 163 V N 0.710 120.563 119.914 -0.102 0.000 3.306 163 V HA -0.032 4.090 4.120 0.004 0.000 0.264 163 V C 2.055 178.004 176.094 -0.242 0.000 1.149 163 V CA 0.434 62.650 62.300 -0.141 0.000 1.143 163 V CB -0.227 31.510 31.823 -0.144 0.000 0.767 163 V HN 0.155 nan 8.190 nan 0.000 0.476 164 L N -0.514 120.521 121.223 -0.314 0.000 2.265 164 L HA -0.128 4.214 4.340 0.004 0.000 0.215 164 L C 2.206 178.935 176.870 -0.235 0.000 1.117 164 L CA 1.414 56.026 54.840 -0.380 0.000 0.782 164 L CB -0.675 41.108 42.059 -0.460 0.000 0.914 164 L HN 0.332 nan 8.230 nan 0.000 0.441 165 D N -0.215 120.088 120.400 -0.162 0.000 2.218 165 D HA -0.123 4.520 4.640 0.004 0.000 0.204 165 D C 2.242 178.485 176.300 -0.095 0.000 0.976 165 D CA 1.130 55.065 54.000 -0.108 0.000 0.853 165 D CB 0.181 40.935 40.800 -0.077 0.000 0.939 165 D HN 0.220 nan 8.370 nan 0.000 0.481 166 S N 0.229 115.864 115.700 -0.108 0.000 2.481 166 S HA -0.032 4.440 4.470 0.004 0.000 0.231 166 S C 1.601 176.143 174.600 -0.097 0.000 0.996 166 S CA 0.273 58.419 58.200 -0.089 0.000 0.942 166 S CB 0.094 63.243 63.200 -0.086 0.000 0.768 166 S HN 0.433 nan 8.310 nan 0.000 0.520 167 I N -1.767 118.726 120.570 -0.129 0.000 3.061 167 I HA 0.458 4.631 4.170 0.004 0.000 0.341 167 I C 0.857 176.915 176.117 -0.097 0.000 1.457 167 I CA -0.476 60.755 61.300 -0.116 0.000 0.921 167 I CB 0.423 38.328 38.000 -0.158 0.000 1.845 167 I HN -0.148 nan 8.210 nan 0.000 0.535 168 K N 1.579 121.933 120.400 -0.076 0.000 2.097 168 K HA -0.034 4.289 4.320 0.004 0.000 0.206 168 K C 0.723 177.307 176.600 -0.026 0.000 1.049 168 K CA 1.810 58.063 56.287 -0.056 0.000 0.933 168 K CB 0.152 32.626 32.500 -0.043 0.000 0.717 168 K HN 0.710 nan 8.250 nan 0.000 0.442 169 T N -1.512 113.031 114.554 -0.019 0.000 2.950 169 T HA 0.227 4.579 4.350 0.004 0.000 0.288 169 T C -0.577 174.125 174.700 0.003 0.000 1.035 169 T CA -1.074 61.027 62.100 0.002 0.000 1.028 169 T CB 1.907 70.778 68.868 0.004 0.000 1.109 169 T HN 0.038 nan 8.240 nan 0.000 0.514 170 K N 0.254 120.667 120.400 0.021 0.000 2.466 170 K HA 0.297 4.619 4.320 0.004 0.000 0.278 170 K C 1.332 177.931 176.600 -0.002 0.000 1.048 170 K CA 1.221 57.517 56.287 0.016 0.000 1.088 170 K CB -0.743 31.776 32.500 0.032 0.000 0.884 170 K HN 1.108 nan 8.250 nan 0.000 0.478 171 G N 3.342 112.133 108.800 -0.015 0.000 2.232 171 G HA2 -0.242 3.720 3.960 0.004 0.000 0.226 171 G HA3 -0.242 3.720 3.960 0.004 0.000 0.226 171 G C -0.209 174.676 174.900 -0.026 0.000 0.996 171 G CA -0.061 45.028 45.100 -0.019 0.000 0.626 171 G HN 0.600 nan 8.290 nan 0.000 0.509 172 K N 1.260 121.642 120.400 -0.030 0.000 2.202 172 K HA 0.580 4.902 4.320 0.004 0.000 0.264 172 K C 0.375 176.943 176.600 -0.054 0.000 1.010 172 K CA 0.551 56.814 56.287 -0.040 0.000 0.940 172 K CB 1.091 33.565 32.500 -0.043 0.000 0.983 172 K HN 0.524 nan 8.250 nan 0.000 0.475 173 S N -0.277 115.389 115.700 -0.057 0.000 2.618 173 S HA 0.840 5.313 4.470 0.004 0.000 0.277 173 S C -1.409 173.151 174.600 -0.067 0.000 1.138 173 S CA -1.129 57.029 58.200 -0.070 0.000 0.844 173 S CB 2.079 65.243 63.200 -0.060 0.000 1.127 173 S HN 0.655 nan 8.310 nan 0.000 0.474 174 A N 0.731 123.507 122.820 -0.075 0.000 2.549 174 A HA 0.688 5.011 4.320 0.004 0.000 0.297 174 A C -1.321 176.255 177.584 -0.012 0.000 1.061 174 A CA -0.820 51.190 52.037 -0.046 0.000 0.690 174 A CB 0.942 19.905 19.000 -0.061 0.000 1.287 174 A HN 0.784 nan 8.150 nan 0.000 0.402 175 D N 0.288 120.699 120.400 0.017 0.000 2.399 175 D HA 0.347 4.990 4.640 0.004 0.000 0.241 175 D C -1.182 175.203 176.300 0.141 0.000 1.133 175 D CA 1.264 55.289 54.000 0.041 0.000 0.890 175 D CB 0.883 41.694 40.800 0.018 0.000 1.201 175 D HN 0.358 nan 8.370 nan 0.000 0.432 176 F N 1.464 121.356 119.950 -0.097 0.000 3.065 176 F HA 0.072 4.609 4.527 0.017 0.000 0.383 176 F C -0.335 175.416 175.800 -0.083 0.000 1.259 176 F CA -0.524 57.418 58.000 -0.097 0.000 1.217 176 F CB 0.464 39.368 39.000 -0.158 0.000 2.042 176 F HN 0.110 nan 8.300 nan 0.000 0.641 177 T N -0.701 113.757 114.554 -0.160 0.000 2.934 177 T HA 0.398 4.750 4.350 0.004 0.000 0.283 177 T C 0.342 174.928 174.700 -0.190 0.000 1.005 177 T CA -0.238 61.775 62.100 -0.145 0.000 1.041 177 T CB 1.383 70.207 68.868 -0.074 0.000 1.042 177 T HN 0.512 nan 8.240 nan 0.000 0.505 178 N N -1.198 117.437 118.700 -0.108 0.000 2.747 178 N HA -0.177 4.565 4.740 0.004 0.000 0.249 178 N C -1.033 174.425 175.510 -0.087 0.000 1.107 178 N CA 0.478 53.482 53.050 -0.077 0.000 0.707 178 N CB -1.789 36.655 38.487 -0.073 0.000 1.054 178 N HN 0.654 nan 8.380 nan 0.000 0.555 179 F N 1.497 121.320 119.950 -0.212 0.000 2.404 179 F HA 0.388 4.922 4.527 0.012 0.000 0.345 179 F C 0.219 176.075 175.800 0.094 0.000 1.110 179 F CA -1.109 56.809 58.000 -0.136 0.000 1.130 179 F CB 0.820 39.689 39.000 -0.219 0.000 1.129 179 F HN -0.026 nan 8.300 nan 0.000 0.500 180 D N 8.392 128.278 120.400 -0.857 0.000 2.329 180 D HA 0.291 4.933 4.640 0.004 0.000 0.232 180 D C -1.792 174.145 176.300 -0.606 0.000 1.088 180 D CA -2.515 51.201 54.000 -0.473 0.000 0.835 180 D CB 1.806 42.440 40.800 -0.277 0.000 1.078 180 D HN 0.300 nan 8.370 nan 0.000 0.495 181 P HA -0.054 nan 4.420 nan 0.000 0.226 181 P C 1.065 178.408 177.300 0.072 0.000 1.153 181 P CA 0.371 63.495 63.100 0.040 0.000 0.777 181 P CB 0.462 32.144 31.700 -0.031 0.000 0.794 182 R N -0.073 120.475 120.500 0.081 0.000 2.200 182 R HA -0.048 4.294 4.340 0.004 0.000 0.234 182 R C 2.418 178.735 176.300 0.028 0.000 1.127 182 R CA 1.355 57.505 56.100 0.083 0.000 0.989 182 R CB -1.035 29.293 30.300 0.047 0.000 0.869 182 R HN 0.249 nan 8.270 nan 0.000 0.459 183 G N 0.127 108.921 108.800 -0.011 0.000 2.776 183 G HA2 -0.084 3.879 3.960 0.004 0.000 0.209 183 G HA3 -0.084 3.879 3.960 0.004 0.000 0.209 183 G C 1.106 176.057 174.900 0.084 0.000 1.145 183 G CA 0.079 45.193 45.100 0.024 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N 0.082 121.360 121.223 0.093 0.000 2.640 184 L HA 0.384 4.727 4.340 0.004 0.000 0.230 184 L C 0.498 177.405 176.870 0.061 0.000 1.123 184 L CA -0.211 54.691 54.840 0.104 0.000 0.900 184 L CB 0.107 42.209 42.059 0.072 0.000 1.146 184 L HN 0.053 nan 8.230 nan 0.000 0.484 185 L N 2.019 123.269 121.223 0.044 0.000 2.350 185 L HA 0.343 4.686 4.340 0.004 0.000 0.275 185 L C -1.726 175.152 176.870 0.013 0.000 1.099 185 L CA -1.687 53.164 54.840 0.018 0.000 0.808 185 L CB 0.758 42.814 42.059 -0.005 0.000 1.149 185 L HN -0.119 nan 8.230 nan 0.000 0.442 186 P HA 0.122 nan 4.420 nan 0.000 0.277 186 P C -0.067 177.222 177.300 -0.019 0.000 1.276 186 P CA -0.388 62.711 63.100 -0.002 0.000 0.788 186 P CB 1.027 32.724 31.700 -0.005 0.000 1.114 187 E N -0.665 119.521 120.200 -0.023 0.000 2.072 187 E HA -0.047 4.306 4.350 0.004 0.000 0.190 187 E C 0.882 177.453 176.600 -0.047 0.000 0.982 187 E CA 0.927 57.308 56.400 -0.032 0.000 0.803 187 E CB -0.123 29.559 29.700 -0.030 0.000 0.755 187 E HN 0.322 nan 8.360 nan 0.000 0.453 188 S N -0.059 115.603 115.700 -0.063 0.000 2.541 188 S HA 0.269 4.742 4.470 0.004 0.000 0.283 188 S C 0.348 174.900 174.600 -0.079 0.000 1.196 188 S CA -0.590 57.559 58.200 -0.084 0.000 1.062 188 S CB 0.709 63.831 63.200 -0.130 0.000 1.009 188 S HN 0.138 nan 8.310 nan 0.000 0.502 189 L N 2.903 124.089 121.223 -0.061 0.000 2.791 189 L HA 0.304 4.646 4.340 0.004 0.000 0.239 189 L C -0.182 176.717 176.870 0.048 0.000 1.203 189 L CA -0.266 54.561 54.840 -0.022 0.000 1.002 189 L CB -0.102 41.944 42.059 -0.022 0.000 1.295 189 L HN 0.543 nan 8.230 nan 0.000 0.504 190 D N 1.101 121.448 120.400 -0.088 0.000 2.399 190 D HA 0.236 4.879 4.640 0.004 0.000 0.241 190 D C -0.426 175.800 176.300 -0.123 0.000 1.133 190 D CA 0.677 54.567 54.000 -0.182 0.000 0.890 190 D CB 0.790 41.233 40.800 -0.594 0.000 1.201 190 D HN 0.121 nan 8.370 nan 0.000 0.432 191 Y N -1.779 118.477 120.300 -0.075 0.000 2.670 191 Y HA 0.604 5.157 4.550 0.005 0.000 0.334 191 Y C -1.469 174.474 175.900 0.071 0.000 1.185 191 Y CA -1.455 56.627 58.100 -0.030 0.000 1.053 191 Y CB 1.064 39.539 38.460 0.025 0.000 1.298 191 Y HN 0.236 nan 8.280 nan 0.000 0.459 192 W N 0.838 122.391 121.300 0.422 0.000 2.627 192 W HA 0.634 5.296 4.660 0.003 0.000 0.339 192 W C -0.780 175.976 176.519 0.395 0.000 1.058 192 W CA -0.764 56.761 57.345 0.300 0.000 1.223 192 W CB 2.329 31.937 29.460 0.247 0.000 1.389 192 W HN 0.710 nan 8.180 nan 0.000 0.541 193 T N 2.626 117.521 114.554 0.568 0.000 2.933 193 T HA 0.630 4.983 4.350 0.004 0.000 0.305 193 T C -1.654 173.298 174.700 0.420 0.000 1.092 193 T CA -0.228 62.136 62.100 0.441 0.000 1.008 193 T CB 1.211 70.303 68.868 0.373 0.000 1.102 193 T HN 0.311 nan 8.240 nan 0.000 0.469 194 Y N 2.250 122.685 120.300 0.226 0.000 2.638 194 Y HA 0.817 5.369 4.550 0.003 0.000 0.335 194 Y C -3.229 172.802 175.900 0.219 0.000 1.155 194 Y CA -2.758 55.453 58.100 0.184 0.000 1.046 194 Y CB 0.653 39.203 38.460 0.150 0.000 1.303 194 Y HN 0.374 nan 8.280 nan 0.000 0.460 195 P HA 0.522 nan 4.420 nan 0.000 0.286 195 P C -0.482 176.865 177.300 0.079 0.000 1.269 195 P CA 0.348 63.462 63.100 0.023 0.000 0.787 195 P CB 1.926 33.682 31.700 0.094 0.000 0.920 196 G N 1.602 110.468 108.800 0.110 0.000 2.896 196 G HA2 0.647 4.610 3.960 0.004 0.000 0.247 196 G HA3 0.647 4.610 3.960 0.004 0.000 0.247 196 G C -1.049 174.048 174.900 0.329 0.000 1.187 196 G CA -0.386 44.901 45.100 0.311 0.000 0.837 196 G HN 0.652 nan 8.290 nan 0.000 0.559 197 S N -1.224 114.758 115.700 0.471 0.000 2.732 197 S HA 0.769 5.242 4.470 0.004 0.000 0.293 197 S C -0.950 174.004 174.600 0.591 0.000 1.159 197 S CA -0.776 57.658 58.200 0.390 0.000 0.847 197 S CB 1.366 64.700 63.200 0.223 0.000 1.169 197 S HN 0.466 nan 8.310 nan 0.000 0.501 198 F N 1.901 121.957 119.950 0.178 0.000 2.553 198 F HA 0.318 4.846 4.527 0.002 0.000 0.356 198 F C 2.110 178.035 175.800 0.208 0.000 1.142 198 F CA -0.497 57.612 58.000 0.181 0.000 1.322 198 F CB 0.012 39.040 39.000 0.047 0.000 1.126 198 F HN 0.884 nan 8.300 nan 0.000 0.599 199 T N -3.290 111.534 114.554 0.450 0.000 3.086 199 T HA 0.156 4.509 4.350 0.004 0.000 0.250 199 T C 0.401 175.259 174.700 0.264 0.000 1.074 199 T CA 0.266 62.571 62.100 0.342 0.000 0.988 199 T CB -0.713 68.350 68.868 0.325 0.000 0.988 199 T HN 0.609 nan 8.240 nan 0.000 0.530 200 T N -0.734 113.857 114.554 0.062 0.000 2.908 200 T HA 0.621 4.973 4.350 0.004 0.000 0.290 200 T C -3.335 170.856 174.700 -0.847 0.000 1.034 200 T CA -2.587 59.213 62.100 -0.499 0.000 1.010 200 T CB 1.589 70.271 68.868 -0.310 0.000 1.068 200 T HN -0.245 nan 8.240 nan 0.000 0.481 201 P HA 0.079 nan 4.420 nan 0.000 0.263 201 P C -1.614 175.110 177.300 -0.960 0.000 1.175 201 P CA -0.813 61.212 63.100 -1.791 0.000 0.761 201 P CB 0.139 30.096 31.700 -2.906 0.000 0.794 202 P HA 0.086 nan 4.420 nan 0.000 0.249 202 P C 0.168 177.100 177.300 -0.614 0.000 1.229 202 P CA 0.215 62.885 63.100 -0.717 0.000 0.788 202 P CB 0.047 31.564 31.700 -0.305 0.000 1.072 203 L N -2.385 118.500 121.223 -0.563 0.000 3.843 203 L HA -0.204 4.138 4.340 0.004 0.000 0.411 203 L C 0.318 176.925 176.870 -0.440 0.000 1.205 203 L CA 0.094 54.720 54.840 -0.357 0.000 0.945 203 L CB -2.316 39.617 42.059 -0.209 0.000 1.929 203 L HN 0.079 nan 8.230 nan 0.000 0.934 204 L N 0.475 121.104 121.223 -0.991 0.000 2.456 204 L HA 0.080 4.423 4.340 0.004 0.000 0.272 204 L C 1.215 177.854 176.870 -0.384 0.000 1.189 204 L CA 0.232 54.617 54.840 -0.757 0.000 0.846 204 L CB 0.270 41.711 42.059 -1.029 0.000 1.111 204 L HN 0.157 nan 8.230 nan 0.000 0.475 205 E N 1.907 122.015 120.200 -0.153 0.000 2.028 205 E HA 0.118 4.471 4.350 0.004 0.000 0.275 205 E C -0.138 176.480 176.600 0.030 0.000 1.171 205 E CA -0.270 56.128 56.400 -0.003 0.000 1.186 205 E CB 0.200 29.905 29.700 0.008 0.000 1.256 205 E HN 0.635 nan 8.360 nan 0.000 0.474 206 C N 0.944 120.303 119.300 0.098 0.000 3.336 206 C HA 0.196 4.659 4.460 0.004 0.000 0.291 206 C C 0.656 175.707 174.990 0.102 0.000 1.363 206 C CA -0.405 58.682 59.018 0.115 0.000 1.737 206 C CB 0.028 27.891 27.740 0.206 0.000 2.274 206 C HN 0.269 nan 8.230 nan 0.000 0.663 207 V N 1.730 121.689 119.914 0.075 0.000 2.435 207 V HA 0.354 4.476 4.120 0.004 0.000 0.290 207 V C 0.105 176.099 176.094 -0.167 0.000 1.030 207 V CA 0.235 62.473 62.300 -0.104 0.000 0.881 207 V CB 1.594 33.254 31.823 -0.272 0.000 0.983 207 V HN 0.286 nan 8.190 nan 0.000 0.445 208 T N 4.752 119.167 114.554 -0.233 0.000 2.728 208 T HA 0.303 4.655 4.350 0.004 0.000 0.296 208 T C -0.543 173.951 174.700 -0.342 0.000 0.940 208 T CA 0.007 61.975 62.100 -0.219 0.000 1.013 208 T CB 0.122 68.865 68.868 -0.208 0.000 0.912 208 T HN 0.574 nan 8.240 nan 0.000 0.484 209 W N 3.542 124.642 121.300 -0.333 0.000 2.365 209 W HA 0.601 5.261 4.660 0.001 0.000 0.316 209 W C -0.115 176.298 176.519 -0.177 0.000 1.164 209 W CA -0.750 56.419 57.345 -0.293 0.000 1.204 209 W CB 0.693 29.878 29.460 -0.458 0.000 1.213 209 W HN 0.452 nan 8.180 nan 0.000 0.539 210 I N 4.451 125.101 120.570 0.133 0.000 2.476 210 I HA 0.215 4.388 4.170 0.004 0.000 0.281 210 I C -0.853 175.362 176.117 0.163 0.000 1.040 210 I CA -0.818 60.525 61.300 0.070 0.000 1.094 210 I CB 1.006 38.872 38.000 -0.224 0.000 1.219 210 I HN -0.087 nan 8.210 nan 0.000 0.450 211 V N 6.924 127.004 119.914 0.276 0.000 2.370 211 V HA 0.413 4.536 4.120 0.004 0.000 0.283 211 V C 0.282 176.553 176.094 0.294 0.000 1.023 211 V CA -0.612 61.810 62.300 0.203 0.000 0.857 211 V CB 1.699 33.613 31.823 0.151 0.000 0.985 211 V HN 0.480 nan 8.190 nan 0.000 0.443 212 L N 4.166 125.465 121.223 0.128 0.000 2.371 212 L HA 0.363 4.705 4.340 0.004 0.000 0.272 212 L C 1.623 178.566 176.870 0.122 0.000 1.124 212 L CA -0.214 54.677 54.840 0.085 0.000 0.816 212 L CB 0.670 42.736 42.059 0.012 0.000 1.129 212 L HN 0.692 nan 8.230 nan 0.000 0.448 213 K N 1.918 122.221 120.400 -0.162 0.000 2.057 213 K HA -0.098 4.224 4.320 0.004 0.000 0.206 213 K C 0.665 177.265 176.600 -0.000 0.000 1.050 213 K CA 1.008 57.120 56.287 -0.291 0.000 0.935 213 K CB 0.224 32.199 32.500 -0.875 0.000 0.715 213 K HN 0.627 nan 8.250 nan 0.000 0.439 214 E N 2.331 122.495 120.200 -0.060 0.000 2.223 214 E HA 0.135 4.487 4.350 0.004 0.000 0.282 214 E C -2.348 174.281 176.600 0.049 0.000 1.046 214 E CA -2.551 53.841 56.400 -0.014 0.000 0.857 214 E CB 0.955 30.618 29.700 -0.061 0.000 1.055 214 E HN 0.144 nan 8.360 nan 0.000 0.409 215 P HA 0.135 nan 4.420 nan 0.000 0.276 215 P C -0.257 177.081 177.300 0.063 0.000 1.252 215 P CA -0.209 62.922 63.100 0.053 0.000 0.802 215 P CB 0.749 32.444 31.700 -0.008 0.000 1.035 216 I N -2.283 118.335 120.570 0.079 0.000 2.676 216 I HA 0.527 4.700 4.170 0.004 0.000 0.309 216 I C -0.220 175.952 176.117 0.091 0.000 0.990 216 I CA -0.806 60.542 61.300 0.080 0.000 1.168 216 I CB 1.614 39.669 38.000 0.092 0.000 1.343 216 I HN 0.072 nan 8.210 nan 0.000 0.482 217 S N 3.219 118.964 115.700 0.074 0.000 2.541 217 S HA 0.688 5.160 4.470 0.004 0.000 0.283 217 S C -0.170 174.459 174.600 0.049 0.000 1.196 217 S CA -0.681 57.558 58.200 0.064 0.000 1.062 217 S CB 1.757 64.986 63.200 0.048 0.000 1.009 217 S HN 0.655 nan 8.310 nan 0.000 0.502 218 V N 0.048 119.976 119.914 0.024 0.000 3.102 218 V HA 0.883 5.005 4.120 0.004 0.000 0.312 218 V C 0.029 176.099 176.094 -0.040 0.000 1.135 218 V CA -1.147 61.143 62.300 -0.017 0.000 1.022 218 V CB 1.564 33.340 31.823 -0.077 0.000 1.056 218 V HN 0.871 nan 8.190 nan 0.000 0.436 219 S N 0.602 116.269 115.700 -0.055 0.000 2.652 219 S HA 0.321 4.794 4.470 0.004 0.000 0.270 219 S C 1.394 175.941 174.600 -0.088 0.000 1.243 219 S CA 0.351 58.519 58.200 -0.053 0.000 0.999 219 S CB 1.238 64.414 63.200 -0.040 0.000 0.973 219 S HN 1.508 nan 8.310 nan 0.000 0.544 220 S N 1.004 116.665 115.700 -0.066 0.000 2.387 220 S HA -0.178 4.295 4.470 0.004 0.000 0.230 220 S C 1.765 176.307 174.600 -0.096 0.000 1.035 220 S CA 1.704 59.860 58.200 -0.074 0.000 1.014 220 S CB -0.795 62.380 63.200 -0.043 0.000 0.836 220 S HN 0.801 nan 8.310 nan 0.000 0.466 221 E N 1.042 121.194 120.200 -0.081 0.000 2.152 221 E HA -0.133 4.219 4.350 0.004 0.000 0.192 221 E C 2.152 178.680 176.600 -0.119 0.000 0.983 221 E CA 0.813 57.165 56.400 -0.081 0.000 0.818 221 E CB -0.757 28.911 29.700 -0.053 0.000 0.758 221 E HN 0.693 nan 8.360 nan 0.000 0.467 222 Q N 0.672 120.385 119.800 -0.146 0.000 2.050 222 Q HA -0.063 4.279 4.340 0.004 0.000 0.202 222 Q C 2.387 178.132 176.000 -0.425 0.000 0.980 222 Q CA 1.465 57.144 55.803 -0.206 0.000 0.840 222 Q CB -0.161 28.469 28.738 -0.180 0.000 0.898 222 Q HN 0.144 nan 8.270 nan 0.000 0.424 223 V N 0.824 120.430 119.914 -0.513 0.000 2.667 223 V HA -0.164 3.959 4.120 0.004 0.000 0.252 223 V C 1.964 177.781 176.094 -0.461 0.000 1.065 223 V CA 0.971 62.790 62.300 -0.801 0.000 1.083 223 V CB -0.201 31.300 31.823 -0.536 0.000 0.692 223 V HN 0.324 nan 8.190 nan 0.000 0.468 224 L N -0.231 120.849 121.223 -0.239 0.000 2.083 224 L HA -0.159 4.183 4.340 0.004 0.000 0.209 224 L C 2.673 179.485 176.870 -0.097 0.000 1.083 224 L CA 1.431 56.199 54.840 -0.120 0.000 0.752 224 L CB -0.522 41.492 42.059 -0.075 0.000 0.899 224 L HN 0.250 nan 8.230 nan 0.000 0.433 225 K N -0.433 119.900 120.400 -0.112 0.000 2.097 225 K HA -0.141 4.181 4.320 0.004 0.000 0.206 225 K C 1.979 178.559 176.600 -0.034 0.000 1.049 225 K CA 1.313 57.560 56.287 -0.067 0.000 0.933 225 K CB -0.626 31.836 32.500 -0.064 0.000 0.717 225 K HN 0.179 nan 8.250 nan 0.000 0.442 226 F N 1.565 121.266 119.950 -0.415 0.000 2.126 226 F HA -0.097 4.439 4.527 0.014 0.000 0.299 226 F C 2.111 177.710 175.800 -0.336 0.000 1.096 226 F CA 0.914 58.502 58.000 -0.687 0.000 1.255 226 F CB -0.819 37.307 39.000 -1.457 0.000 0.997 226 F HN 0.028 nan 8.300 nan 0.000 0.479 227 R N 0.173 120.704 120.500 0.053 0.000 2.328 227 R HA -0.094 4.248 4.340 0.004 0.000 0.207 227 R C 1.625 178.000 176.300 0.126 0.000 1.056 227 R CA 0.614 56.841 56.100 0.213 0.000 1.016 227 R CB -0.236 30.158 30.300 0.157 0.000 0.872 227 R HN 0.287 nan 8.270 nan 0.000 0.471 228 K N -0.222 120.210 120.400 0.053 0.000 2.393 228 K HA 0.067 4.389 4.320 0.004 0.000 0.193 228 K C 0.203 176.810 176.600 0.011 0.000 1.026 228 K CA -0.123 56.177 56.287 0.021 0.000 1.064 228 K CB 0.303 32.795 32.500 -0.012 0.000 0.833 228 K HN -0.076 nan 8.250 nan 0.000 0.521 229 L N 1.489 122.731 121.223 0.031 0.000 2.474 229 L HA 0.038 4.381 4.340 0.004 0.000 0.259 229 L C 0.011 176.875 176.870 -0.010 0.000 1.232 229 L CA 0.670 55.521 54.840 0.019 0.000 0.821 229 L CB 0.149 42.269 42.059 0.100 0.000 1.108 229 L HN 0.140 nan 8.230 nan 0.000 0.495 230 N N 0.355 119.044 118.700 -0.018 0.000 2.238 230 N HA 0.255 4.997 4.740 0.004 0.000 0.302 230 N C 0.100 175.626 175.510 0.026 0.000 1.072 230 N CA -0.647 52.394 53.050 -0.015 0.000 0.792 230 N CB 1.571 40.076 38.487 0.030 0.000 1.425 230 N HN 0.295 nan 8.380 nan 0.000 0.478 231 F N 0.722 120.709 119.950 0.062 0.000 2.163 231 F HA -0.052 4.454 4.527 -0.035 0.000 0.297 231 F C 1.710 177.517 175.800 0.011 0.000 1.094 231 F CA 0.405 58.428 58.000 0.039 0.000 1.290 231 F CB -0.306 38.719 39.000 0.042 0.000 1.017 231 F HN 0.505 nan 8.300 nan 0.000 0.483 232 N N 0.946 119.774 118.700 0.214 0.000 2.371 232 N HA 0.107 4.850 4.740 0.004 0.000 0.243 232 N C 0.446 175.995 175.510 0.066 0.000 1.287 232 N CA 0.443 53.557 53.050 0.108 0.000 0.911 232 N CB 0.600 39.138 38.487 0.085 0.000 1.142 232 N HN 0.127 nan 8.380 nan 0.000 0.451 233 G N -0.601 108.222 108.800 0.038 0.000 2.562 233 G HA2 0.146 4.109 3.960 0.004 0.000 0.275 233 G HA3 0.146 4.109 3.960 0.004 0.000 0.275 233 G C -0.359 174.551 174.900 0.018 0.000 1.196 233 G CA -0.577 44.536 45.100 0.021 0.000 0.908 233 G HN 0.789 nan 8.290 nan 0.000 0.524 234 E N -0.689 119.516 120.200 0.009 0.000 2.442 234 E HA 0.331 4.684 4.350 0.004 0.000 0.262 234 E C 1.364 177.968 176.600 0.006 0.000 1.004 234 E CA 0.878 57.282 56.400 0.006 0.000 0.928 234 E CB 0.072 29.772 29.700 -0.001 0.000 0.937 234 E HN 1.139 nan 8.360 nan 0.000 0.446 235 G N 3.038 111.842 108.800 0.007 0.000 2.155 235 G HA2 -0.304 3.658 3.960 0.004 0.000 0.257 235 G HA3 -0.304 3.658 3.960 0.004 0.000 0.257 235 G C -0.125 174.780 174.900 0.009 0.000 0.983 235 G CA 0.615 45.719 45.100 0.007 0.000 0.676 235 G HN 0.584 nan 8.290 nan 0.000 0.528 236 E N 0.028 120.236 120.200 0.015 0.000 2.264 236 E HA 0.508 4.861 4.350 0.004 0.000 0.260 236 E C -2.418 174.196 176.600 0.024 0.000 0.961 236 E CA -2.279 54.131 56.400 0.017 0.000 0.834 236 E CB 1.158 30.870 29.700 0.020 0.000 1.230 236 E HN 0.078 nan 8.360 nan 0.000 0.412 237 P HA -0.066 nan 4.420 nan 0.000 0.265 237 P C -0.925 176.403 177.300 0.047 0.000 1.187 237 P CA 0.308 63.427 63.100 0.033 0.000 0.766 237 P CB 0.390 32.108 31.700 0.031 0.000 0.820 238 E N 2.267 122.496 120.200 0.048 0.000 2.223 238 E HA 0.078 4.431 4.350 0.004 0.000 0.282 238 E C -0.612 176.039 176.600 0.084 0.000 1.046 238 E CA -0.192 56.244 56.400 0.060 0.000 0.857 238 E CB 0.304 30.031 29.700 0.045 0.000 1.055 238 E HN 0.337 nan 8.360 nan 0.000 0.409 239 E N 4.757 125.031 120.200 0.122 0.000 2.182 239 E HA 0.225 4.578 4.350 0.004 0.000 0.258 239 E C -0.640 176.063 176.600 0.172 0.000 0.879 239 E CA -0.550 55.963 56.400 0.188 0.000 0.754 239 E CB 1.363 31.231 29.700 0.281 0.000 1.162 239 E HN 0.510 nan 8.360 nan 0.000 0.419 240 L N 3.092 124.378 121.223 0.105 0.000 2.416 240 L HA 0.219 4.561 4.340 0.004 0.000 0.272 240 L C 0.611 177.340 176.870 -0.234 0.000 1.161 240 L CA 0.112 54.951 54.840 -0.003 0.000 0.845 240 L CB 0.360 42.447 42.059 0.046 0.000 1.119 240 L HN 0.505 nan 8.230 nan 0.000 0.464 241 M N 5.945 125.267 119.600 -0.463 0.000 2.383 241 M HA 0.348 4.831 4.480 0.004 0.000 0.337 241 M C -0.896 175.199 176.300 -0.342 0.000 1.422 241 M CA -0.339 54.320 55.300 -1.068 0.000 1.333 241 M CB -0.074 32.133 32.600 -0.655 0.000 1.488 241 M HN 0.462 nan 8.290 nan 0.000 0.454 242 V N 1.003 120.733 119.914 -0.307 0.000 3.049 242 V HA 0.551 4.674 4.120 0.004 0.000 0.309 242 V C -0.461 175.595 176.094 -0.063 0.000 1.148 242 V CA -0.986 61.273 62.300 -0.069 0.000 0.990 242 V CB 1.936 33.845 31.823 0.144 0.000 1.039 242 V HN 0.746 nan 8.190 nan 0.000 0.430 243 D N 2.189 122.571 120.400 -0.030 0.000 2.699 243 D HA -0.146 4.497 4.640 0.004 0.000 0.239 243 D C 0.216 176.281 176.300 -0.391 0.000 1.136 243 D CA 1.375 55.384 54.000 0.015 0.000 0.668 243 D CB -0.876 39.937 40.800 0.021 0.000 1.060 243 D HN 1.065 nan 8.370 nan 0.000 0.429 244 N N 0.604 119.025 118.700 -0.466 0.000 3.250 244 N HA 0.094 4.837 4.740 0.004 0.000 0.307 244 N C -0.086 175.107 175.510 -0.528 0.000 1.355 244 N CA -0.491 51.920 53.050 -1.066 0.000 1.192 244 N CB -0.492 37.595 38.487 -0.666 0.000 1.478 244 N HN 0.453 nan 8.380 nan 0.000 0.543 245 W N -0.592 120.564 121.300 -0.240 0.000 2.936 245 W HA 0.529 5.191 4.660 0.004 0.000 0.338 245 W C -0.622 176.023 176.519 0.210 0.000 1.121 245 W CA -1.029 56.367 57.345 0.085 0.000 1.209 245 W CB 0.871 30.377 29.460 0.077 0.000 1.420 245 W HN -0.114 nan 8.180 nan 0.000 0.516 246 R N 2.754 123.516 120.500 0.435 0.000 2.428 246 R HA 0.459 4.802 4.340 0.004 0.000 0.294 246 R C -2.287 174.198 176.300 0.308 0.000 1.000 246 R CA -1.470 54.775 56.100 0.242 0.000 0.960 246 R CB 1.350 31.806 30.300 0.260 0.000 1.076 246 R HN 0.097 nan 8.270 nan 0.000 0.475 247 P HA 0.049 nan 4.420 nan 0.000 0.272 247 P C -1.120 176.234 177.300 0.089 0.000 1.230 247 P CA -0.193 63.044 63.100 0.228 0.000 0.788 247 P CB 0.701 32.474 31.700 0.121 0.000 0.949 248 A N 2.266 125.118 122.820 0.052 0.000 2.531 248 A HA 0.133 4.456 4.320 0.004 0.000 0.236 248 A C 0.218 177.785 177.584 -0.028 0.000 1.062 248 A CA 0.223 52.245 52.037 -0.026 0.000 0.760 248 A CB -0.379 18.596 19.000 -0.042 0.000 0.995 248 A HN 0.411 nan 8.150 nan 0.000 0.501 249 Q N 0.896 120.670 119.800 -0.044 0.000 2.248 249 Q HA 0.479 4.822 4.340 0.004 0.000 0.263 249 Q C -2.502 173.476 176.000 -0.035 0.000 1.007 249 Q CA -2.105 53.683 55.803 -0.025 0.000 0.877 249 Q CB 0.358 29.098 28.738 0.003 0.000 1.315 249 Q HN 0.484 nan 8.270 nan 0.000 0.454 250 P HA 0.003 nan 4.420 nan 0.000 0.268 250 P C 0.467 177.754 177.300 -0.022 0.000 1.204 250 P CA -0.171 62.913 63.100 -0.026 0.000 0.768 250 P CB 0.513 32.203 31.700 -0.017 0.000 0.842 251 L N 3.529 124.730 121.223 -0.038 0.000 2.217 251 L HA -0.027 4.316 4.340 0.004 0.000 0.211 251 L C 0.587 177.459 176.870 0.005 0.000 1.107 251 L CA 1.219 56.038 54.840 -0.036 0.000 0.783 251 L CB -0.963 41.057 42.059 -0.065 0.000 0.919 251 L HN 0.376 nan 8.230 nan 0.000 0.442 252 K N 1.655 122.057 120.400 0.004 0.000 3.278 252 K HA -0.297 4.026 4.320 0.004 0.000 0.270 252 K C 0.123 176.738 176.600 0.024 0.000 0.955 252 K CA 0.823 57.119 56.287 0.015 0.000 0.723 252 K CB -2.189 30.326 32.500 0.024 0.000 1.382 252 K HN 0.907 nan 8.250 nan 0.000 0.461 253 N N -0.986 117.726 118.700 0.019 0.000 2.727 253 N HA -0.270 4.472 4.740 0.004 0.000 0.251 253 N C -0.879 174.658 175.510 0.045 0.000 1.040 253 N CA 0.833 53.899 53.050 0.027 0.000 0.712 253 N CB -0.424 38.077 38.487 0.023 0.000 0.912 253 N HN 0.444 nan 8.380 nan 0.000 0.545 254 R N 0.119 120.651 120.500 0.053 0.000 2.854 254 R HA 0.452 4.794 4.340 0.004 0.000 0.271 254 R C -0.830 175.511 176.300 0.068 0.000 0.996 254 R CA -0.740 55.412 56.100 0.087 0.000 0.961 254 R CB 1.612 31.994 30.300 0.137 0.000 1.182 254 R HN 0.291 nan 8.270 nan 0.000 0.479 255 Q N 1.852 121.706 119.800 0.090 0.000 2.353 255 Q HA 0.405 4.747 4.340 0.004 0.000 0.268 255 Q C -1.048 175.016 176.000 0.107 0.000 1.045 255 Q CA -0.658 55.187 55.803 0.070 0.000 0.811 255 Q CB 2.123 30.896 28.738 0.059 0.000 1.305 255 Q HN 0.553 nan 8.270 nan 0.000 0.447 256 I N 3.649 124.266 120.570 0.078 0.000 2.342 256 I HA 0.228 4.400 4.170 0.004 0.000 0.291 256 I C 0.288 176.488 176.117 0.139 0.000 1.010 256 I CA -0.439 60.940 61.300 0.131 0.000 1.308 256 I CB 0.708 38.725 38.000 0.029 0.000 1.400 256 I HN 0.123 nan 8.210 nan 0.000 0.488 257 K N 5.174 125.680 120.400 0.177 0.000 2.110 257 K HA 0.758 5.081 4.320 0.004 0.000 0.263 257 K C -0.580 176.096 176.600 0.127 0.000 0.975 257 K CA -0.578 55.775 56.287 0.110 0.000 0.895 257 K CB 2.160 34.708 32.500 0.080 0.000 1.060 257 K HN 0.659 nan 8.250 nan 0.000 0.448 258 A N 0.673 123.482 122.820 -0.018 0.000 2.350 258 A HA 0.346 4.668 4.320 0.004 0.000 0.324 258 A C 0.712 178.113 177.584 -0.305 0.000 1.118 258 A CA -0.531 51.370 52.037 -0.227 0.000 0.783 258 A CB 0.893 19.583 19.000 -0.517 0.000 1.236 258 A HN 0.705 nan 8.150 nan 0.000 0.457 259 S N 0.564 115.999 115.700 -0.442 0.000 2.603 259 S HA 0.329 4.802 4.470 0.004 0.000 0.220 259 S C 0.207 174.874 174.600 0.112 0.000 0.967 259 S CA 0.484 58.482 58.200 -0.336 0.000 0.920 259 S CB -0.888 61.763 63.200 -0.916 0.000 0.773 259 S HN 1.199 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.949 119.950 -0.001 0.000 2.286 260 F HA 0.000 4.529 4.527 0.004 0.000 0.279 260 F CA 0.000 57.923 58.000 -0.128 0.000 1.383 260 F CB 0.000 38.867 39.000 -0.222 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574