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 3b2u_1_J DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSQTLSL TcTVSGGSIS SGDYYWSWIR QPPGKGLEWI DATA SEQUENCE GYIYYSGSTD YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYcARV DATA SEQUENCE SIFGVGTFDY WGQGTLVTVS SASTKGPSVF PLAPSSXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.960 176.000 -0.067 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 2 V N 3.176 122.973 119.914 -0.195 0.000 2.415 2 V HA 0.165 4.285 4.120 0.001 0.000 0.267 2 V C 0.076 176.017 176.094 -0.254 0.000 1.042 2 V CA 0.718 62.792 62.300 -0.376 0.000 1.000 2 V CB 0.969 32.263 31.823 -0.881 0.000 1.015 2 V HN 0.167 nan 8.190 nan 0.000 0.478 3 Q N 4.551 124.290 119.800 -0.101 0.000 2.345 3 Q HA 0.700 5.041 4.340 0.001 0.000 0.268 3 Q C -1.447 174.565 176.000 0.021 0.000 1.054 3 Q CA -0.931 54.873 55.803 0.002 0.000 0.835 3 Q CB 2.946 31.696 28.738 0.020 0.000 1.339 3 Q HN 0.508 nan 8.270 nan 0.000 0.447 4 L N 1.722 122.992 121.223 0.078 0.000 2.385 4 L HA 0.410 4.751 4.340 0.001 0.000 0.273 4 L C -0.773 176.131 176.870 0.057 0.000 0.990 4 L CA -0.142 54.743 54.840 0.074 0.000 0.821 4 L CB 2.149 44.294 42.059 0.142 0.000 1.279 4 L HN 0.513 nan 8.230 nan 0.000 0.412 5 Q N 2.112 121.914 119.800 0.004 0.000 2.274 5 Q HA 0.438 4.779 4.340 0.001 0.000 0.268 5 Q C -1.230 174.759 176.000 -0.017 0.000 1.015 5 Q CA -0.788 55.020 55.803 0.009 0.000 0.775 5 Q CB 2.041 30.786 28.738 0.012 0.000 1.256 5 Q HN 0.547 nan 8.270 nan 0.000 0.442 6 E N 1.022 121.233 120.200 0.017 0.000 2.390 6 E HA 0.423 4.774 4.350 0.001 0.000 0.261 6 E C -0.998 175.631 176.600 0.049 0.000 1.076 6 E CA 0.081 56.520 56.400 0.066 0.000 0.905 6 E CB 1.567 31.345 29.700 0.131 0.000 0.984 6 E HN 0.355 nan 8.360 nan 0.000 0.427 7 S N -0.043 115.692 115.700 0.058 0.000 2.537 7 S HA 0.819 5.289 4.470 0.001 0.000 0.270 7 S C -0.895 173.700 174.600 -0.009 0.000 1.142 7 S CA 0.119 58.328 58.200 0.014 0.000 0.870 7 S CB 1.321 64.519 63.200 -0.003 0.000 1.112 7 S HN 0.828 nan 8.310 nan 0.000 0.466 8 G N 2.906 111.687 108.800 -0.030 0.000 2.339 8 G HA2 0.295 4.255 3.960 0.001 0.000 0.381 8 G HA3 0.295 4.255 3.960 0.001 0.000 0.381 8 G C -3.477 171.386 174.900 -0.061 0.000 1.400 8 G CA -0.902 44.163 45.100 -0.059 0.000 1.002 8 G HN 0.685 nan 8.290 nan 0.000 0.633 9 P HA 0.421 nan 4.420 nan 0.000 0.272 9 P C 1.024 178.288 177.300 -0.060 0.000 1.223 9 P CA 0.532 63.598 63.100 -0.057 0.000 0.784 9 P CB 1.040 32.707 31.700 -0.054 0.000 0.923 10 G N 0.513 109.289 108.800 -0.040 0.000 2.796 10 G HA2 0.188 4.148 3.960 0.001 0.000 0.210 10 G HA3 0.188 4.148 3.960 0.001 0.000 0.210 10 G C -0.251 174.642 174.900 -0.012 0.000 1.146 10 G CA 0.279 45.360 45.100 -0.032 0.000 0.779 10 G HN 0.403 nan 8.290 nan 0.000 0.535 11 L N 1.076 122.300 121.223 0.002 0.000 2.385 11 L HA 0.753 5.093 4.340 0.001 0.000 0.273 11 L C -1.215 175.673 176.870 0.030 0.000 0.990 11 L CA -0.998 53.870 54.840 0.047 0.000 0.821 11 L CB 2.506 44.620 42.059 0.091 0.000 1.279 11 L HN -0.151 nan 8.230 nan 0.000 0.412 12 V N 4.654 124.591 119.914 0.038 0.000 2.668 12 V HA 0.421 4.541 4.120 0.001 0.000 0.304 12 V C -0.309 175.800 176.094 0.024 0.000 1.071 12 V CA -1.083 61.222 62.300 0.009 0.000 0.894 12 V CB 1.943 33.747 31.823 -0.031 0.000 1.008 12 V HN 0.652 nan 8.190 nan 0.000 0.425 13 K N 5.074 125.482 120.400 0.012 0.000 2.355 13 K HA 0.247 4.567 4.320 0.001 0.000 0.270 13 K C -2.407 174.190 176.600 -0.005 0.000 1.003 13 K CA -1.309 54.981 56.287 0.005 0.000 0.957 13 K CB 0.549 33.046 32.500 -0.006 0.000 0.939 13 K HN 0.373 nan 8.250 nan 0.000 0.482 14 P HA -0.119 nan 4.420 nan 0.000 0.264 14 P C 0.314 177.604 177.300 -0.016 0.000 1.193 14 P CA 0.637 63.730 63.100 -0.010 0.000 0.763 14 P CB 0.783 32.474 31.700 -0.014 0.000 0.810 15 S N 0.427 116.116 115.700 -0.018 0.000 2.427 15 S HA -0.233 4.237 4.470 0.001 0.000 0.253 15 S C 0.407 174.990 174.600 -0.028 0.000 1.246 15 S CA 1.068 59.255 58.200 -0.022 0.000 1.421 15 S CB -2.258 60.929 63.200 -0.020 0.000 1.769 15 S HN 0.761 nan 8.310 nan 0.000 0.620 16 Q N 1.653 121.435 119.800 -0.029 0.000 2.222 16 Q HA 0.629 4.970 4.340 0.001 0.000 0.211 16 Q C 0.234 176.205 176.000 -0.048 0.000 1.013 16 Q CA -0.080 55.701 55.803 -0.035 0.000 0.993 16 Q CB 0.733 29.453 28.738 -0.031 0.000 1.151 16 Q HN 0.728 nan 8.270 nan 0.000 0.544 17 T N -0.812 113.706 114.554 -0.059 0.000 2.867 17 T HA 0.426 4.776 4.350 0.001 0.000 0.282 17 T C -0.413 174.224 174.700 -0.105 0.000 1.000 17 T CA -0.997 61.054 62.100 -0.082 0.000 1.042 17 T CB 0.844 69.661 68.868 -0.086 0.000 0.973 17 T HN 0.580 nan 8.240 nan 0.000 0.465 18 L N 4.042 125.182 121.223 -0.140 0.000 2.281 18 L HA 0.611 4.952 4.340 0.001 0.000 0.285 18 L C -0.034 176.692 176.870 -0.241 0.000 1.074 18 L CA -0.185 54.536 54.840 -0.198 0.000 0.817 18 L CB 0.829 42.737 42.059 -0.253 0.000 1.168 18 L HN 1.009 nan 8.230 nan 0.000 0.434 19 S N 5.959 121.521 115.700 -0.229 0.000 2.548 19 S HA 0.811 5.281 4.470 0.001 0.000 0.286 19 S C -1.017 173.421 174.600 -0.269 0.000 1.098 19 S CA -0.831 57.217 58.200 -0.253 0.000 0.930 19 S CB 1.887 64.979 63.200 -0.180 0.000 1.070 19 S HN 0.633 nan 8.310 nan 0.000 0.480 20 L N 1.493 122.515 121.223 -0.334 0.000 2.466 20 L HA 0.667 5.007 4.340 0.001 0.000 0.258 20 L C -0.574 176.173 176.870 -0.204 0.000 0.973 20 L CA -0.572 54.090 54.840 -0.296 0.000 0.826 20 L CB 2.643 44.425 42.059 -0.463 0.000 1.372 20 L HN 0.858 nan 8.230 nan 0.000 0.409 21 T N 0.455 115.001 114.554 -0.012 0.000 2.887 21 T HA 0.489 4.840 4.350 0.001 0.000 0.288 21 T C -1.383 173.379 174.700 0.104 0.000 1.021 21 T CA -0.307 61.824 62.100 0.052 0.000 1.000 21 T CB 1.505 70.364 68.868 -0.016 0.000 1.034 21 T HN 0.656 nan 8.240 nan 0.000 0.467 22 c N 3.773 122.315 118.600 -0.095 0.000 2.379 22 c HA 0.803 5.374 4.570 0.001 0.000 0.323 22 c C 0.064 173.976 174.090 -0.297 0.000 1.262 22 c CA -0.190 55.930 56.329 -0.349 0.000 1.581 22 c CB 0.211 42.108 42.510 -1.021 0.000 2.221 22 c HN 0.960 nan 8.230 nan 0.000 0.497 23 T N 5.151 119.606 114.554 -0.165 0.000 2.794 23 T HA 0.562 4.913 4.350 0.001 0.000 0.280 23 T C -0.493 174.151 174.700 -0.092 0.000 0.987 23 T CA -0.289 61.744 62.100 -0.112 0.000 0.993 23 T CB 1.254 70.082 68.868 -0.066 0.000 0.939 23 T HN 0.585 nan 8.240 nan 0.000 0.449 24 V N 3.557 123.406 119.914 -0.109 0.000 2.555 24 V HA 0.792 4.912 4.120 0.001 0.000 0.302 24 V C -0.019 176.018 176.094 -0.095 0.000 1.038 24 V CA -0.766 61.467 62.300 -0.113 0.000 0.887 24 V CB 1.756 33.421 31.823 -0.263 0.000 0.991 24 V HN 1.086 nan 8.190 nan 0.000 0.434 25 S N 1.491 117.148 115.700 -0.071 0.000 2.618 25 S HA 0.838 5.308 4.470 0.001 0.000 0.277 25 S C 0.459 175.018 174.600 -0.069 0.000 1.138 25 S CA -0.140 58.024 58.200 -0.060 0.000 0.844 25 S CB 1.820 64.996 63.200 -0.040 0.000 1.127 25 S HN 2.235 nan 8.310 nan 0.000 0.474 26 G N -0.736 108.032 108.800 -0.053 0.000 2.137 26 G HA2 0.386 4.347 3.960 0.001 0.000 0.237 26 G HA3 0.386 4.347 3.960 0.001 0.000 0.237 26 G C 0.634 175.504 174.900 -0.050 0.000 1.002 26 G CA -0.013 45.053 45.100 -0.056 0.000 0.702 26 G HN 2.272 nan 8.290 nan 0.000 0.515 27 G N -1.884 106.897 108.800 -0.032 0.000 2.368 27 G HA2 0.547 4.508 3.960 0.001 0.000 0.303 27 G HA3 0.547 4.508 3.960 0.001 0.000 0.303 27 G C -0.555 174.349 174.900 0.008 0.000 1.590 27 G CA 0.514 45.615 45.100 0.001 0.000 0.938 27 G HN 1.517 nan 8.290 nan 0.000 0.675 28 S N -0.209 115.525 115.700 0.056 0.000 2.545 28 S HA 0.405 4.876 4.470 0.001 0.000 0.275 28 S C 1.673 176.328 174.600 0.091 0.000 1.299 28 S CA -0.627 57.601 58.200 0.048 0.000 1.048 28 S CB 0.599 63.838 63.200 0.065 0.000 0.938 28 S HN 0.492 nan 8.310 nan 0.000 0.496 29 I N 3.661 124.211 120.570 -0.033 0.000 2.614 29 I HA -0.067 4.103 4.170 0.001 0.000 0.258 29 I C 1.227 177.439 176.117 0.158 0.000 1.189 29 I CA 0.702 61.945 61.300 -0.095 0.000 1.462 29 I CB -0.026 37.745 38.000 -0.381 0.000 1.092 29 I HN 0.511 nan 8.210 nan 0.000 0.442 30 S N 0.541 116.322 115.700 0.134 0.000 2.930 30 S HA 0.085 4.556 4.470 0.001 0.000 0.257 30 S C 0.363 175.011 174.600 0.079 0.000 1.208 30 S CA 0.002 58.315 58.200 0.188 0.000 1.233 30 S CB -0.296 63.011 63.200 0.178 0.000 0.900 30 S HN 0.194 nan 8.310 nan 0.000 0.472 31 S N 0.316 116.025 115.700 0.014 0.000 2.475 31 S HA 0.526 4.996 4.470 0.001 0.000 0.298 31 S C 1.269 175.465 174.600 -0.674 0.000 1.119 31 S CA -0.711 57.387 58.200 -0.170 0.000 1.085 31 S CB 1.222 64.547 63.200 0.209 0.000 1.028 31 S HN 0.493 nan 8.310 nan 0.000 0.489 32 G N 2.215 110.412 108.800 -1.006 0.000 2.848 32 G HA2 -0.027 3.933 3.960 0.001 0.000 0.208 32 G HA3 -0.027 3.933 3.960 0.001 0.000 0.208 32 G C 0.582 175.342 174.900 -0.233 0.000 1.152 32 G CA 0.119 44.656 45.100 -0.939 0.000 0.789 32 G HN 0.728 nan 8.290 nan 0.000 0.531 33 D N -0.718 119.456 120.400 -0.377 0.000 2.348 33 D HA 0.096 4.736 4.640 0.001 0.000 0.211 33 D C -0.275 175.451 176.300 -0.957 0.000 0.998 33 D CA 0.451 54.115 54.000 -0.559 0.000 0.873 33 D CB 0.290 40.593 40.800 -0.829 0.000 0.925 33 D HN 0.423 nan 8.370 nan 0.000 0.524 34 Y N -0.822 119.257 120.300 -0.367 0.000 2.477 34 Y HA 0.354 4.904 4.550 0.001 0.000 0.347 34 Y C -0.445 175.046 175.900 -0.682 0.000 0.981 34 Y CA -1.227 56.488 58.100 -0.641 0.000 1.033 34 Y CB 1.229 39.151 38.460 -0.896 0.000 1.245 34 Y HN -0.227 nan 8.280 nan 0.000 0.455 35 Y N 0.726 120.757 120.300 -0.449 0.000 2.308 35 Y HA 0.254 4.804 4.550 0.001 0.000 0.329 35 Y C -0.792 174.743 175.900 -0.608 0.000 1.111 35 Y CA -0.991 56.872 58.100 -0.396 0.000 1.179 35 Y CB 1.083 39.258 38.460 -0.474 0.000 1.201 35 Y HN 0.559 nan 8.280 nan 0.000 0.483 36 W N 2.172 123.507 121.300 0.057 0.000 2.376 36 W HA 0.591 5.251 4.660 0.001 0.000 0.312 36 W C -0.737 175.667 176.519 -0.192 0.000 1.060 36 W CA -0.405 56.668 57.345 -0.453 0.000 1.221 36 W CB 1.520 30.131 29.460 -1.415 0.000 1.281 36 W HN 0.299 nan 8.180 nan 0.000 0.456 37 S N 1.388 117.186 115.700 0.163 0.000 2.599 37 S HA 0.612 5.082 4.470 0.001 0.000 0.287 37 S C -1.618 173.062 174.600 0.133 0.000 1.105 37 S CA -0.917 57.476 58.200 0.320 0.000 0.899 37 S CB 1.543 64.996 63.200 0.422 0.000 1.100 37 S HN 0.410 nan 8.310 nan 0.000 0.482 38 W N 0.833 122.287 121.300 0.257 0.000 2.761 38 W HA 0.802 5.462 4.660 0.001 0.000 0.340 38 W C -0.847 175.714 176.519 0.069 0.000 1.072 38 W CA -0.501 56.955 57.345 0.186 0.000 1.215 38 W CB 1.052 30.629 29.460 0.195 0.000 1.420 38 W HN 0.426 nan 8.180 nan 0.000 0.519 39 I N 2.546 123.331 120.570 0.357 0.000 2.775 39 I HA 0.455 4.625 4.170 0.001 0.000 0.295 39 I C -0.443 175.848 176.117 0.290 0.000 1.287 39 I CA -1.201 60.249 61.300 0.250 0.000 1.029 39 I CB 2.107 40.184 38.000 0.128 0.000 1.282 39 I HN 0.432 nan 8.210 nan 0.000 0.426 40 R N 3.948 124.512 120.500 0.107 0.000 2.892 40 R HA 0.788 5.129 4.340 0.001 0.000 0.265 40 R C -1.240 175.068 176.300 0.013 0.000 1.025 40 R CA -0.926 55.105 56.100 -0.114 0.000 0.982 40 R CB 2.260 32.187 30.300 -0.621 0.000 1.185 40 R HN 0.656 nan 8.270 nan 0.000 0.484 41 Q N 1.520 121.308 119.800 -0.021 0.000 2.526 41 Q HA 0.349 4.690 4.340 0.001 0.000 0.238 41 Q C -2.686 173.322 176.000 0.013 0.000 0.866 41 Q CA -2.014 53.822 55.803 0.054 0.000 0.801 41 Q CB 2.536 31.375 28.738 0.168 0.000 1.380 41 Q HN 0.451 nan 8.270 nan 0.000 0.446 42 P HA 0.109 nan 4.420 nan 0.000 0.268 42 P C -2.556 174.770 177.300 0.044 0.000 1.205 42 P CA -0.870 62.245 63.100 0.026 0.000 0.771 42 P CB 0.081 31.799 31.700 0.031 0.000 0.858 43 P HA -0.039 nan 4.420 nan 0.000 0.263 43 P C 0.894 178.225 177.300 0.052 0.000 1.195 43 P CA 1.060 64.193 63.100 0.054 0.000 0.762 43 P CB -0.002 31.735 31.700 0.061 0.000 0.799 44 G N 2.309 111.137 108.800 0.047 0.000 2.155 44 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 44 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 44 G C 0.217 175.140 174.900 0.039 0.000 0.983 44 G CA 0.383 45.509 45.100 0.042 0.000 0.676 44 G HN 0.588 nan 8.290 nan 0.000 0.528 45 K N -0.872 119.553 120.400 0.041 0.000 2.082 45 K HA 0.694 5.014 4.320 0.001 0.000 0.242 45 K C 0.934 177.559 176.600 0.041 0.000 1.070 45 K CA -0.505 55.805 56.287 0.039 0.000 0.892 45 K CB 0.733 33.257 32.500 0.040 0.000 1.417 45 K HN 0.241 nan 8.250 nan 0.000 0.541 46 G N 0.357 109.184 108.800 0.045 0.000 2.568 46 G HA2 0.447 4.407 3.960 0.001 0.000 0.293 46 G HA3 0.447 4.407 3.960 0.001 0.000 0.293 46 G C -0.837 174.103 174.900 0.067 0.000 1.347 46 G CA -0.615 44.516 45.100 0.051 0.000 1.039 46 G HN 0.106 nan 8.290 nan 0.000 0.523 47 L N 0.406 121.678 121.223 0.083 0.000 2.307 47 L HA 0.491 4.832 4.340 0.001 0.000 0.282 47 L C 0.021 176.976 176.870 0.142 0.000 1.051 47 L CA -0.249 54.661 54.840 0.117 0.000 0.804 47 L CB 1.287 43.424 42.059 0.131 0.000 1.197 47 L HN 0.703 nan 8.230 nan 0.000 0.431 48 E N 2.794 123.084 120.200 0.150 0.000 2.224 48 E HA 0.154 4.504 4.350 0.001 0.000 0.265 48 E C -1.443 175.303 176.600 0.243 0.000 0.878 48 E CA -0.755 55.753 56.400 0.181 0.000 0.759 48 E CB 1.545 31.314 29.700 0.116 0.000 1.164 48 E HN 0.492 nan 8.360 nan 0.000 0.414 49 W N 6.582 127.957 121.300 0.125 0.000 2.253 49 W HA 0.245 4.905 4.660 0.001 0.000 0.322 49 W C -0.356 176.259 176.519 0.159 0.000 1.342 49 W CA -0.005 57.431 57.345 0.152 0.000 1.218 49 W CB 0.518 30.097 29.460 0.198 0.000 1.205 49 W HN 0.669 nan 8.180 nan 0.000 0.551 50 I N 4.411 124.713 120.570 -0.446 0.000 3.194 50 I HA 0.466 4.636 4.170 0.001 0.000 0.271 50 I C 1.362 177.008 176.117 -0.785 0.000 1.150 50 I CA 0.637 61.679 61.300 -0.430 0.000 1.440 50 I CB -0.244 37.701 38.000 -0.091 0.000 1.276 50 I HN 0.597 nan 8.210 nan 0.000 0.457 51 G N -0.255 108.045 108.800 -0.834 0.000 2.320 51 G HA2 0.364 4.325 3.960 0.001 0.000 0.296 51 G HA3 0.364 4.325 3.960 0.001 0.000 0.296 51 G C -2.096 172.876 174.900 0.121 0.000 1.306 51 G CA -0.504 44.217 45.100 -0.632 0.000 0.836 51 G HN 0.130 nan 8.290 nan 0.000 0.517 52 Y N -1.334 119.110 120.300 0.240 0.000 2.581 52 Y HA 0.868 5.419 4.550 0.001 0.000 0.345 52 Y C -0.900 175.137 175.900 0.229 0.000 1.036 52 Y CA -1.553 56.710 58.100 0.271 0.000 1.042 52 Y CB 2.065 40.632 38.460 0.178 0.000 1.289 52 Y HN 0.717 nan 8.280 nan 0.000 0.471 53 I N 2.800 123.694 120.570 0.540 0.000 2.646 53 I HA 0.531 4.701 4.170 0.001 0.000 0.299 53 I C -1.855 174.661 176.117 0.664 0.000 1.036 53 I CA -1.059 60.533 61.300 0.487 0.000 1.074 53 I CB 1.893 40.137 38.000 0.406 0.000 1.258 53 I HN 0.817 nan 8.210 nan 0.000 0.430 54 Y N 5.994 126.576 120.300 0.471 0.000 2.570 54 Y HA 0.271 4.821 4.550 0.001 0.000 0.345 54 Y C 0.107 176.277 175.900 0.450 0.000 1.014 54 Y CA -0.963 57.437 58.100 0.500 0.000 1.063 54 Y CB 1.170 39.963 38.460 0.556 0.000 1.272 54 Y HN 0.591 nan 8.280 nan 0.000 0.477 55 Y N 0.737 120.795 120.300 -0.403 0.000 2.574 55 Y HA 0.012 4.562 4.550 0.001 0.000 0.294 55 Y C 1.718 177.510 175.900 -0.180 0.000 1.142 55 Y CA 0.941 58.901 58.100 -0.232 0.000 1.314 55 Y CB -1.398 36.916 38.460 -0.243 0.000 0.991 55 Y HN 0.418 nan 8.280 nan 0.000 0.555 56 S N -0.980 114.484 115.700 -0.394 0.000 2.461 56 S HA 0.291 4.762 4.470 0.001 0.000 0.228 56 S C 1.942 176.512 174.600 -0.049 0.000 1.005 56 S CA 0.635 58.658 58.200 -0.295 0.000 0.942 56 S CB -0.619 62.555 63.200 -0.043 0.000 0.776 56 S HN 1.029 nan 8.310 nan 0.000 0.514 57 G N 0.388 109.234 108.800 0.075 0.000 2.238 57 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 57 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 57 G C 0.195 175.183 174.900 0.145 0.000 0.996 57 G CA -0.048 45.116 45.100 0.106 0.000 0.632 57 G HN 0.628 nan 8.290 nan 0.000 0.503 58 S N 1.633 117.453 115.700 0.200 0.000 2.558 58 S HA 0.490 4.960 4.470 0.001 0.000 0.291 58 S C 0.738 175.441 174.600 0.172 0.000 1.306 58 S CA 1.063 59.380 58.200 0.194 0.000 1.056 58 S CB 0.941 64.317 63.200 0.293 0.000 0.836 58 S HN 1.411 nan 8.310 nan 0.000 0.504 59 T N -0.438 114.087 114.554 -0.048 0.000 2.831 59 T HA 0.731 5.082 4.350 0.001 0.000 0.287 59 T C -1.588 172.737 174.700 -0.625 0.000 1.070 59 T CA -0.918 60.990 62.100 -0.320 0.000 1.010 59 T CB 2.070 70.673 68.868 -0.441 0.000 1.264 59 T HN 0.424 nan 8.240 nan 0.000 0.532 60 D N -0.493 119.311 120.400 -0.992 0.000 2.931 60 D HA 0.379 5.020 4.640 0.001 0.000 0.215 60 D C -1.887 174.015 176.300 -0.663 0.000 1.297 60 D CA -0.354 53.173 54.000 -0.788 0.000 0.892 60 D CB 1.243 41.604 40.800 -0.731 0.000 1.642 60 D HN 0.673 nan 8.370 nan 0.000 0.560 61 Y N 1.231 121.412 120.300 -0.197 0.000 2.485 61 Y HA 0.381 4.931 4.550 0.001 0.000 0.345 61 Y C 0.885 176.664 175.900 -0.202 0.000 0.998 61 Y CA -1.357 56.568 58.100 -0.292 0.000 1.059 61 Y CB 1.487 39.840 38.460 -0.179 0.000 1.234 61 Y HN 0.236 nan 8.280 nan 0.000 0.461 62 N N 3.317 121.918 118.700 -0.165 0.000 2.452 62 N HA 0.113 4.853 4.740 0.001 0.000 0.266 62 N C -2.072 173.486 175.510 0.080 0.000 1.175 62 N CA -1.854 51.223 53.050 0.046 0.000 0.945 62 N CB 1.212 39.699 38.487 -0.001 0.000 1.063 62 N HN 0.338 nan 8.380 nan 0.000 0.472 63 P HA -0.099 nan 4.420 nan 0.000 0.225 63 P C 1.137 178.474 177.300 0.061 0.000 1.148 63 P CA 0.886 64.035 63.100 0.082 0.000 0.779 63 P CB 0.085 31.835 31.700 0.084 0.000 0.780 64 S N -0.922 114.821 115.700 0.071 0.000 2.469 64 S HA -0.106 4.365 4.470 0.001 0.000 0.238 64 S C 1.494 176.113 174.600 0.031 0.000 0.998 64 S CA 0.917 59.150 58.200 0.056 0.000 0.957 64 S CB -1.363 61.880 63.200 0.072 0.000 0.764 64 S HN 0.135 nan 8.310 nan 0.000 0.514 65 L N 0.748 121.980 121.223 0.015 0.000 2.629 65 L HA 0.304 4.645 4.340 0.001 0.000 0.230 65 L C 0.486 177.344 176.870 -0.019 0.000 1.151 65 L CA -0.150 54.683 54.840 -0.013 0.000 0.924 65 L CB -0.229 41.800 42.059 -0.050 0.000 1.137 65 L HN 0.121 nan 8.230 nan 0.000 0.457 66 K N -0.651 119.749 120.400 0.000 0.000 3.016 66 K HA -0.252 4.068 4.320 0.001 0.000 0.262 66 K C 0.566 177.159 176.600 -0.011 0.000 1.043 66 K CA 0.743 57.030 56.287 0.000 0.000 0.761 66 K CB -2.279 30.220 32.500 -0.001 0.000 1.230 66 K HN 0.424 nan 8.250 nan 0.000 0.485 67 S N -2.063 113.628 115.700 -0.015 0.000 3.561 67 S HA -0.233 4.237 4.470 0.001 0.000 0.318 67 S C 0.911 175.466 174.600 -0.076 0.000 1.181 67 S CA 1.642 59.824 58.200 -0.030 0.000 0.916 67 S CB -0.856 62.345 63.200 0.001 0.000 0.966 67 S HN 0.568 nan 8.310 nan 0.000 0.550 68 R N 0.425 120.868 120.500 -0.096 0.000 2.297 68 R HA 0.181 4.521 4.340 0.001 0.000 0.197 68 R C 0.776 176.968 176.300 -0.181 0.000 0.943 68 R CA 0.964 56.998 56.100 -0.111 0.000 1.038 68 R CB 0.239 30.491 30.300 -0.081 0.000 0.957 68 R HN 0.548 nan 8.270 nan 0.000 0.484 69 V N -1.266 118.477 119.914 -0.284 0.000 2.513 69 V HA 0.697 4.817 4.120 0.001 0.000 0.299 69 V C -0.319 175.333 176.094 -0.738 0.000 1.035 69 V CA -0.758 61.273 62.300 -0.448 0.000 0.889 69 V CB 1.815 33.366 31.823 -0.454 0.000 0.988 69 V HN 0.136 nan 8.190 nan 0.000 0.440 70 T N 2.304 116.528 114.554 -0.550 0.000 2.952 70 T HA 0.768 5.118 4.350 0.001 0.000 0.305 70 T C -0.729 173.863 174.700 -0.179 0.000 1.064 70 T CA -0.686 61.171 62.100 -0.406 0.000 1.008 70 T CB 1.701 70.481 68.868 -0.147 0.000 1.078 70 T HN 0.744 nan 8.240 nan 0.000 0.459 71 M N 2.464 122.118 119.600 0.091 0.000 2.598 71 M HA 0.738 5.219 4.480 0.001 0.000 0.317 71 M C -0.087 176.351 176.300 0.231 0.000 1.179 71 M CA -0.690 54.734 55.300 0.207 0.000 0.936 71 M CB 2.472 35.317 32.600 0.408 0.000 1.713 71 M HN 1.006 nan 8.290 nan 0.000 0.460 72 S N 0.456 116.298 115.700 0.236 0.000 2.638 72 S HA 0.864 5.334 4.470 0.001 0.000 0.274 72 S C -1.369 173.382 174.600 0.252 0.000 1.157 72 S CA -0.851 57.472 58.200 0.205 0.000 0.826 72 S CB 1.899 65.174 63.200 0.124 0.000 1.139 72 S HN 0.458 nan 8.310 nan 0.000 0.474 73 V N 1.344 121.374 119.914 0.193 0.000 2.588 73 V HA 0.543 4.663 4.120 0.001 0.000 0.304 73 V C -1.216 174.943 176.094 0.108 0.000 1.042 73 V CA -0.527 61.881 62.300 0.179 0.000 0.877 73 V CB 1.851 33.773 31.823 0.165 0.000 0.996 73 V HN 1.028 nan 8.190 nan 0.000 0.425 74 D N 2.970 123.421 120.400 0.085 0.000 2.460 74 D HA 0.128 4.768 4.640 0.001 0.000 0.268 74 D C 1.406 177.722 176.300 0.027 0.000 1.153 74 D CA 0.204 54.233 54.000 0.047 0.000 0.929 74 D CB 1.648 42.468 40.800 0.034 0.000 1.015 74 D HN 0.763 nan 8.370 nan 0.000 0.502 75 T N -0.741 113.830 114.554 0.028 0.000 2.802 75 T HA -0.258 4.092 4.350 0.001 0.000 0.269 75 T C 1.889 176.592 174.700 0.005 0.000 1.062 75 T CA 1.879 63.988 62.100 0.015 0.000 1.133 75 T CB -0.136 68.751 68.868 0.031 0.000 0.852 75 T HN 0.251 nan 8.240 nan 0.000 0.485 76 S N 1.609 117.314 115.700 0.008 0.000 2.383 76 S HA -0.003 4.468 4.470 0.001 0.000 0.227 76 S C 1.828 176.425 174.600 -0.005 0.000 1.026 76 S CA 0.670 58.872 58.200 0.003 0.000 0.981 76 S CB -0.354 62.850 63.200 0.006 0.000 0.818 76 S HN 0.672 nan 8.310 nan 0.000 0.472 77 K N 0.743 121.138 120.400 -0.009 0.000 2.372 77 K HA 0.305 4.625 4.320 0.001 0.000 0.200 77 K C 0.023 176.604 176.600 -0.033 0.000 1.022 77 K CA 0.058 56.335 56.287 -0.018 0.000 1.125 77 K CB 0.015 32.505 32.500 -0.015 0.000 0.855 77 K HN 0.345 nan 8.250 nan 0.000 0.524 78 N N 2.434 121.110 118.700 -0.039 0.000 2.738 78 N HA -0.198 4.542 4.740 0.001 0.000 0.249 78 N C -1.505 173.948 175.510 -0.096 0.000 1.047 78 N CA 0.810 53.813 53.050 -0.077 0.000 0.707 78 N CB -0.685 37.753 38.487 -0.081 0.000 0.937 78 N HN 0.334 nan 8.380 nan 0.000 0.545 79 Q N -0.183 119.587 119.800 -0.049 0.000 2.423 79 Q HA 0.686 5.027 4.340 0.001 0.000 0.278 79 Q C -0.716 175.345 176.000 0.103 0.000 1.097 79 Q CA -0.952 54.833 55.803 -0.030 0.000 0.809 79 Q CB 1.615 30.330 28.738 -0.038 0.000 1.391 79 Q HN 0.291 nan 8.270 nan 0.000 0.428 80 F N -1.993 117.955 119.950 -0.003 0.000 2.629 80 F HA 0.902 5.429 4.527 0.001 0.000 0.316 80 F C -0.703 175.285 175.800 0.313 0.000 1.081 80 F CA -0.847 57.233 58.000 0.132 0.000 0.954 80 F CB 1.695 40.786 39.000 0.152 0.000 1.337 80 F HN 0.352 nan 8.300 nan 0.000 0.474 81 S N 0.886 116.834 115.700 0.413 0.000 2.661 81 S HA 0.820 5.290 4.470 0.001 0.000 0.285 81 S C -2.008 172.591 174.600 -0.001 0.000 1.138 81 S CA -0.665 57.639 58.200 0.175 0.000 0.855 81 S CB 2.118 65.349 63.200 0.052 0.000 1.136 81 S HN 0.865 nan 8.310 nan 0.000 0.484 82 L N 1.835 122.804 121.223 -0.423 0.000 2.436 82 L HA 0.660 5.000 4.340 0.001 0.000 0.268 82 L C -1.660 174.942 176.870 -0.447 0.000 0.974 82 L CA -0.113 54.328 54.840 -0.665 0.000 0.826 82 L CB 1.394 42.553 42.059 -1.501 0.000 1.291 82 L HN 0.559 nan 8.230 nan 0.000 0.406 83 K N 4.521 124.721 120.400 -0.333 0.000 2.397 83 K HA 0.748 5.069 4.320 0.001 0.000 0.253 83 K C -1.642 174.806 176.600 -0.254 0.000 0.932 83 K CA -0.865 55.262 56.287 -0.266 0.000 0.795 83 K CB 2.723 35.112 32.500 -0.185 0.000 1.159 83 K HN 0.374 nan 8.250 nan 0.000 0.424 84 V N 3.766 123.546 119.914 -0.223 0.000 2.380 84 V HA 0.161 4.282 4.120 0.001 0.000 0.286 84 V C 0.002 176.018 176.094 -0.129 0.000 1.015 84 V CA -1.185 61.011 62.300 -0.173 0.000 0.834 84 V CB 0.993 32.732 31.823 -0.140 0.000 1.009 84 V HN 0.858 nan 8.190 nan 0.000 0.428 85 N N 1.950 120.584 118.700 -0.111 0.000 2.424 85 N HA 0.107 4.848 4.740 0.001 0.000 0.257 85 N C 0.220 175.693 175.510 -0.062 0.000 1.250 85 N CA 0.179 53.180 53.050 -0.082 0.000 0.946 85 N CB 1.163 39.607 38.487 -0.072 0.000 1.175 85 N HN 0.563 nan 8.380 nan 0.000 0.477 86 S N -1.650 114.021 115.700 -0.048 0.000 3.706 86 S HA -0.147 4.324 4.470 0.001 0.000 0.363 86 S C 0.426 175.010 174.600 -0.027 0.000 0.999 86 S CA 0.602 58.782 58.200 -0.034 0.000 1.143 86 S CB -2.470 60.712 63.200 -0.030 0.000 0.902 86 S HN 0.778 nan 8.310 nan 0.000 0.476 87 V N -0.349 119.548 119.914 -0.028 0.000 2.963 87 V HA 0.796 4.916 4.120 0.001 0.000 0.306 87 V C 0.693 176.786 176.094 -0.002 0.000 1.077 87 V CA 0.457 62.749 62.300 -0.013 0.000 1.124 87 V CB 1.434 33.248 31.823 -0.016 0.000 0.987 87 V HN 0.822 nan 8.190 nan 0.000 0.487 88 T N -0.217 114.344 114.554 0.011 0.000 2.696 88 T HA 0.737 5.088 4.350 0.001 0.000 0.291 88 T C 1.044 175.763 174.700 0.031 0.000 1.095 88 T CA -0.230 61.879 62.100 0.014 0.000 1.026 88 T CB 1.217 70.090 68.868 0.009 0.000 1.390 88 T HN 1.457 nan 8.240 nan 0.000 0.513 89 A N 0.280 123.118 122.820 0.030 0.000 1.986 89 A HA 0.182 4.502 4.320 0.001 0.000 0.220 89 A C 2.371 179.987 177.584 0.054 0.000 1.171 89 A CA 2.182 54.245 52.037 0.044 0.000 0.640 89 A CB -1.532 17.486 19.000 0.030 0.000 0.811 89 A HN 1.435 nan 8.150 nan 0.000 0.451 90 A N -0.941 121.905 122.820 0.043 0.000 2.235 90 A HA 0.034 4.354 4.320 0.001 0.000 0.208 90 A C 1.183 178.801 177.584 0.058 0.000 1.172 90 A CA 1.122 53.186 52.037 0.045 0.000 0.786 90 A CB -0.185 18.835 19.000 0.033 0.000 0.804 90 A HN 0.496 nan 8.150 nan 0.000 0.479 91 D N -0.637 119.810 120.400 0.078 0.000 2.398 91 D HA 0.034 4.675 4.640 0.001 0.000 0.210 91 D C -0.161 176.256 176.300 0.194 0.000 1.094 91 D CA 0.270 54.348 54.000 0.130 0.000 0.839 91 D CB 0.122 40.995 40.800 0.121 0.000 0.963 91 D HN 0.136 nan 8.370 nan 0.000 0.506 92 T N 1.881 116.519 114.554 0.140 0.000 2.792 92 T HA 0.360 4.711 4.350 0.001 0.000 0.286 92 T C 0.189 174.968 174.700 0.133 0.000 0.970 92 T CA 0.219 62.410 62.100 0.152 0.000 1.187 92 T CB 0.519 69.461 68.868 0.123 0.000 0.915 92 T HN 0.177 nan 8.240 nan 0.000 0.529 93 A N 3.412 126.336 122.820 0.173 0.000 2.544 93 A HA 0.603 4.923 4.320 0.001 0.000 0.291 93 A C -0.975 176.654 177.584 0.075 0.000 1.055 93 A CA -0.785 51.273 52.037 0.035 0.000 0.651 93 A CB 0.843 19.729 19.000 -0.190 0.000 1.296 93 A HN 0.533 nan 8.150 nan 0.000 0.431 94 V N 1.276 121.178 119.914 -0.020 0.000 2.461 94 V HA 0.379 4.499 4.120 0.001 0.000 0.275 94 V C -0.974 175.023 176.094 -0.160 0.000 1.047 94 V CA 0.204 62.478 62.300 -0.042 0.000 0.955 94 V CB 0.413 32.179 31.823 -0.095 0.000 0.988 94 V HN 0.637 nan 8.190 nan 0.000 0.471 95 Y N 4.491 124.714 120.300 -0.128 0.000 2.342 95 Y HA 0.597 5.147 4.550 0.001 0.000 0.334 95 Y C -0.329 175.533 175.900 -0.064 0.000 1.067 95 Y CA -0.635 57.480 58.100 0.025 0.000 1.128 95 Y CB 1.276 39.811 38.460 0.125 0.000 1.200 95 Y HN 0.522 nan 8.280 nan 0.000 0.464 96 Y N 1.505 122.050 120.300 0.408 0.000 2.409 96 Y HA 0.504 5.054 4.550 0.001 0.000 0.343 96 Y C 0.021 175.946 175.900 0.042 0.000 0.973 96 Y CA -1.447 56.817 58.100 0.273 0.000 1.064 96 Y CB 1.274 39.946 38.460 0.354 0.000 1.207 96 Y HN 0.712 nan 8.280 nan 0.000 0.452 97 c N 0.967 119.455 118.600 -0.187 0.000 2.405 97 c HA 0.997 5.567 4.570 0.001 0.000 0.365 97 c C 0.102 174.094 174.090 -0.164 0.000 1.233 97 c CA -0.659 55.311 56.329 -0.599 0.000 2.230 97 c CB -0.042 41.817 42.510 -1.085 0.000 2.443 97 c HN 1.015 nan 8.230 nan 0.000 0.556 98 A N 2.824 125.547 122.820 -0.161 0.000 2.547 98 A HA 0.786 5.106 4.320 0.001 0.000 0.297 98 A C -0.746 176.807 177.584 -0.052 0.000 1.056 98 A CA -0.609 51.255 52.037 -0.287 0.000 0.688 98 A CB 1.113 19.489 19.000 -1.041 0.000 1.282 98 A HN 1.053 nan 8.150 nan 0.000 0.400 99 R N 1.419 121.906 120.500 -0.021 0.000 2.428 99 R HA 0.688 5.028 4.340 0.001 0.000 0.294 99 R C -1.407 174.874 176.300 -0.033 0.000 1.000 99 R CA -0.302 55.734 56.100 -0.107 0.000 0.960 99 R CB 1.280 31.488 30.300 -0.154 0.000 1.076 99 R HN 0.516 nan 8.270 nan 0.000 0.475 100 V N 2.467 122.313 119.914 -0.114 0.000 2.513 100 V HA 0.243 4.364 4.120 0.001 0.000 0.299 100 V C -0.171 175.847 176.094 -0.126 0.000 1.035 100 V CA -0.628 61.599 62.300 -0.121 0.000 0.889 100 V CB 1.750 33.491 31.823 -0.138 0.000 0.988 100 V HN 0.800 nan 8.190 nan 0.000 0.440 101 S N 4.154 119.802 115.700 -0.087 0.000 2.466 101 S HA 0.410 4.880 4.470 0.001 0.000 0.313 101 S C 1.043 175.475 174.600 -0.279 0.000 1.078 101 S CA -0.553 57.594 58.200 -0.087 0.000 1.115 101 S CB -0.011 63.222 63.200 0.055 0.000 1.006 101 S HN 0.554 nan 8.310 nan 0.000 0.487 102 I N 3.623 123.880 120.570 -0.522 0.000 2.286 102 I HA -0.109 4.061 4.170 0.001 0.000 0.248 102 I C 0.817 176.532 176.117 -0.671 0.000 1.115 102 I CA 1.379 62.239 61.300 -0.732 0.000 1.392 102 I CB -0.149 37.139 38.000 -1.188 0.000 1.065 102 I HN 0.594 nan 8.210 nan 0.000 0.418 103 F N 0.090 119.872 119.950 -0.280 0.000 2.693 103 F HA 0.306 4.834 4.527 0.001 0.000 0.303 103 F C 1.386 177.099 175.800 -0.145 0.000 1.097 103 F CA -0.058 57.819 58.000 -0.204 0.000 1.330 103 F CB -0.194 38.678 39.000 -0.213 0.000 1.067 103 F HN -0.083 nan 8.300 nan 0.000 0.565 104 G N -0.141 108.648 108.800 -0.018 0.000 3.244 104 G HA2 0.232 4.192 3.960 0.001 0.000 0.197 104 G HA3 0.232 4.192 3.960 0.001 0.000 0.197 104 G C 0.987 175.863 174.900 -0.039 0.000 1.531 104 G CA 0.329 45.425 45.100 -0.007 0.000 0.747 104 G HN -0.030 nan 8.290 nan 0.000 0.763 105 V N -0.828 119.064 119.914 -0.036 0.000 3.078 105 V HA 0.327 4.447 4.120 0.001 0.000 0.265 105 V C 1.974 178.012 176.094 -0.094 0.000 1.122 105 V CA 1.421 63.690 62.300 -0.051 0.000 1.141 105 V CB -0.734 31.070 31.823 -0.032 0.000 0.735 105 V HN 2.138 nan 8.190 nan 0.000 0.498 106 G N -0.592 108.129 108.800 -0.131 0.000 2.168 106 G HA2 -0.275 3.686 3.960 0.001 0.000 0.263 106 G HA3 -0.275 3.686 3.960 0.001 0.000 0.263 106 G C 0.274 175.025 174.900 -0.248 0.000 0.977 106 G CA 0.936 45.921 45.100 -0.192 0.000 0.659 106 G HN 1.192 nan 8.290 nan 0.000 0.533 107 T N -1.403 113.007 114.554 -0.240 0.000 2.787 107 T HA 0.590 4.940 4.350 0.001 0.000 0.297 107 T C -0.636 173.898 174.700 -0.276 0.000 1.221 107 T CA -0.723 61.146 62.100 -0.384 0.000 1.006 107 T CB 0.548 69.243 68.868 -0.288 0.000 1.328 107 T HN 0.502 nan 8.240 nan 0.000 0.509 108 F N 3.137 123.050 119.950 -0.062 0.000 2.602 108 F HA 0.220 4.747 4.527 0.001 0.000 0.385 108 F C 1.526 177.331 175.800 0.009 0.000 1.063 108 F CA -0.060 57.852 58.000 -0.148 0.000 1.233 108 F CB 0.343 39.121 39.000 -0.370 0.000 1.067 108 F HN 0.638 nan 8.300 nan 0.000 0.564 109 D N 0.468 120.947 120.400 0.132 0.000 2.526 109 D HA 0.029 4.670 4.640 0.001 0.000 0.293 109 D C -0.485 175.811 176.300 -0.007 0.000 1.081 109 D CA 0.260 54.298 54.000 0.062 0.000 0.924 109 D CB -0.329 40.445 40.800 -0.043 0.000 1.498 109 D HN 0.361 nan 8.370 nan 0.000 0.497 110 Y N -0.338 120.038 120.300 0.128 0.000 2.341 110 Y HA 0.506 5.056 4.550 0.001 0.000 0.337 110 Y C -0.651 175.323 175.900 0.123 0.000 1.014 110 Y CA -0.907 57.297 58.100 0.173 0.000 1.111 110 Y CB 1.323 39.846 38.460 0.104 0.000 1.194 110 Y HN -0.157 nan 8.280 nan 0.000 0.462 111 W N 0.796 122.216 121.300 0.200 0.000 2.864 111 W HA 0.681 5.341 4.660 0.001 0.000 0.343 111 W C 0.318 176.935 176.519 0.164 0.000 1.109 111 W CA -1.268 56.157 57.345 0.134 0.000 1.192 111 W CB 1.234 30.710 29.460 0.027 0.000 1.426 111 W HN 0.681 nan 8.180 nan 0.000 0.529 112 G N -0.186 108.855 108.800 0.402 0.000 2.588 112 G HA2 0.419 4.379 3.960 0.001 0.000 0.278 112 G HA3 0.419 4.379 3.960 0.001 0.000 0.278 112 G C 0.529 175.644 174.900 0.357 0.000 1.307 112 G CA 0.227 45.504 45.100 0.294 0.000 1.016 112 G HN 0.631 nan 8.290 nan 0.000 0.503 113 Q N -1.461 118.475 119.800 0.227 0.000 2.444 113 Q HA 0.461 4.801 4.340 0.001 0.000 0.206 113 Q C 1.423 177.512 176.000 0.148 0.000 0.948 113 Q CA 1.242 57.163 55.803 0.196 0.000 0.946 113 Q CB -0.646 28.158 28.738 0.110 0.000 1.027 113 Q HN 2.622 nan 8.270 nan 0.000 0.513 114 G N 0.179 108.998 108.800 0.031 0.000 2.854 114 G HA2 0.101 4.062 3.960 0.001 0.000 0.686 114 G HA3 0.101 4.062 3.960 0.001 0.000 0.686 114 G C 0.053 174.869 174.900 -0.140 0.000 1.202 114 G CA 0.073 44.945 45.100 -0.381 0.000 0.878 114 G HN 1.428 nan 8.290 nan 0.000 0.583 115 T N -0.108 114.398 114.554 -0.080 0.000 2.841 115 T HA 0.663 5.014 4.350 0.001 0.000 0.283 115 T C -0.010 174.705 174.700 0.025 0.000 1.000 115 T CA -0.831 61.263 62.100 -0.010 0.000 0.977 115 T CB 2.169 71.050 68.868 0.022 0.000 0.979 115 T HN 1.659 nan 8.240 nan 0.000 0.446 116 L N 3.504 124.738 121.223 0.019 0.000 2.349 116 L HA 0.692 5.033 4.340 0.001 0.000 0.275 116 L C -0.887 176.018 176.870 0.059 0.000 1.115 116 L CA -0.125 54.748 54.840 0.055 0.000 0.820 116 L CB 0.814 42.887 42.059 0.023 0.000 1.135 116 L HN 0.674 nan 8.230 nan 0.000 0.445 117 V N 3.824 123.806 119.914 0.114 0.000 2.588 117 V HA 0.581 4.701 4.120 0.001 0.000 0.304 117 V C -0.127 176.027 176.094 0.101 0.000 1.042 117 V CA -0.564 61.765 62.300 0.049 0.000 0.877 117 V CB 1.942 33.719 31.823 -0.077 0.000 0.996 117 V HN 0.874 nan 8.190 nan 0.000 0.425 118 T N 3.427 118.029 114.554 0.081 0.000 2.856 118 T HA 0.621 4.971 4.350 0.001 0.000 0.283 118 T C -0.519 174.258 174.700 0.128 0.000 1.008 118 T CA -0.483 61.691 62.100 0.124 0.000 0.997 118 T CB 1.907 70.859 68.868 0.141 0.000 0.992 118 T HN 0.362 nan 8.240 nan 0.000 0.454 119 V N 2.869 122.861 119.914 0.131 0.000 2.334 119 V HA 0.772 4.893 4.120 0.001 0.000 0.281 119 V C -0.056 176.100 176.094 0.103 0.000 1.016 119 V CA -0.371 61.988 62.300 0.098 0.000 0.832 119 V CB 1.007 32.868 31.823 0.063 0.000 0.999 119 V HN 0.972 nan 8.190 nan 0.000 0.439 120 S N 2.993 118.751 115.700 0.096 0.000 2.552 120 S HA 0.397 4.867 4.470 0.001 0.000 0.272 120 S C 0.415 174.994 174.600 -0.034 0.000 1.150 120 S CA 0.149 58.367 58.200 0.031 0.000 0.849 120 S CB 2.115 65.359 63.200 0.074 0.000 1.113 120 S HN 0.892 nan 8.310 nan 0.000 0.458 121 S N 1.744 117.376 115.700 -0.113 0.000 2.557 121 S HA 0.552 5.022 4.470 0.001 0.000 0.223 121 S C 0.787 175.266 174.600 -0.201 0.000 0.969 121 S CA 0.168 58.299 58.200 -0.115 0.000 0.927 121 S CB -0.009 63.142 63.200 -0.081 0.000 0.806 121 S HN 1.208 nan 8.310 nan 0.000 0.489 122 A N 1.647 124.217 122.820 -0.417 0.000 2.425 122 A HA 0.638 4.958 4.320 0.001 0.000 0.242 122 A C 0.546 177.886 177.584 -0.407 0.000 1.077 122 A CA -0.269 51.418 52.037 -0.583 0.000 0.781 122 A CB 0.247 18.585 19.000 -1.102 0.000 1.020 122 A HN 0.393 nan 8.150 nan 0.000 0.494 123 S N -0.515 115.080 115.700 -0.175 0.000 2.758 123 S HA 0.526 4.997 4.470 0.001 0.000 0.292 123 S C 0.239 174.968 174.600 0.215 0.000 1.131 123 S CA -0.505 57.718 58.200 0.038 0.000 0.997 123 S CB 0.941 64.157 63.200 0.026 0.000 1.111 123 S HN 0.807 nan 8.310 nan 0.000 0.552 124 T N 2.397 117.092 114.554 0.234 0.000 2.902 124 T HA 0.485 4.836 4.350 0.001 0.000 0.301 124 T C 0.122 174.954 174.700 0.220 0.000 1.012 124 T CA -0.303 61.955 62.100 0.263 0.000 1.151 124 T CB -0.238 68.725 68.868 0.158 0.000 0.946 124 T HN 0.728 nan 8.240 nan 0.000 0.542 125 K N 1.302 121.875 120.400 0.288 0.000 2.498 125 K HA 0.756 5.077 4.320 0.001 0.000 0.254 125 K C 0.006 176.766 176.600 0.267 0.000 0.933 125 K CA -0.545 55.874 56.287 0.219 0.000 0.806 125 K CB 1.702 34.306 32.500 0.173 0.000 1.301 125 K HN 0.957 nan 8.250 nan 0.000 0.432 126 G N 2.814 111.724 108.800 0.184 0.000 2.415 126 G HA2 0.569 4.530 3.960 0.001 0.000 0.269 126 G HA3 0.569 4.530 3.960 0.001 0.000 0.269 126 G C -2.404 172.537 174.900 0.068 0.000 1.209 126 G CA -1.117 44.080 45.100 0.162 0.000 0.835 126 G HN 0.508 nan 8.290 nan 0.000 0.534 127 P HA 0.188 nan 4.420 nan 0.000 0.270 127 P C -0.169 177.073 177.300 -0.097 0.000 1.223 127 P CA -0.174 62.888 63.100 -0.064 0.000 0.785 127 P CB 1.037 32.603 31.700 -0.224 0.000 0.923 128 S N 0.589 116.203 115.700 -0.144 0.000 2.454 128 S HA 0.513 4.983 4.470 0.001 0.000 0.306 128 S C -0.723 173.567 174.600 -0.517 0.000 1.100 128 S CA -0.710 57.282 58.200 -0.347 0.000 1.087 128 S CB 0.153 63.139 63.200 -0.357 0.000 1.019 128 S HN 0.244 nan 8.310 nan 0.000 0.480 129 V N 3.568 123.136 119.914 -0.577 0.000 2.347 129 V HA 0.672 4.792 4.120 0.001 0.000 0.280 129 V C -0.923 174.884 176.094 -0.479 0.000 1.021 129 V CA -0.705 61.332 62.300 -0.439 0.000 0.847 129 V CB -0.026 31.658 31.823 -0.231 0.000 0.990 129 V HN 0.744 nan 8.190 nan 0.000 0.444 130 F N 5.801 125.760 119.950 0.015 0.000 2.508 130 F HA 0.701 5.229 4.527 0.001 0.000 0.325 130 F C -2.032 173.792 175.800 0.040 0.000 1.090 130 F CA -2.607 55.409 58.000 0.027 0.000 0.945 130 F CB 2.821 41.839 39.000 0.031 0.000 1.156 130 F HN 0.358 nan 8.300 nan 0.000 0.463 131 P HA 0.157 nan 4.420 nan 0.000 0.277 131 P C -0.994 176.407 177.300 0.169 0.000 1.240 131 P CA -0.399 62.814 63.100 0.190 0.000 0.798 131 P CB 1.596 33.391 31.700 0.160 0.000 0.979 132 L N 2.062 123.384 121.223 0.165 0.000 2.387 132 L HA 0.404 4.744 4.340 0.001 0.000 0.259 132 L C 0.501 177.432 176.870 0.102 0.000 1.050 132 L CA -1.065 53.849 54.840 0.123 0.000 0.922 132 L CB -0.232 41.904 42.059 0.130 0.000 1.280 132 L HN 0.414 nan 8.230 nan 0.000 0.449 133 A N 5.755 128.623 122.820 0.081 0.000 2.520 133 A HA 0.509 4.830 4.320 0.001 0.000 0.245 133 A C -1.917 175.695 177.584 0.047 0.000 1.072 133 A CA -0.689 51.390 52.037 0.070 0.000 0.761 133 A CB -0.667 18.368 19.000 0.059 0.000 1.004 133 A HN 0.480 nan 8.150 nan 0.000 0.499 134 P HA 0.113 nan 4.420 nan 0.000 0.265 134 P C -0.609 176.703 177.300 0.021 0.000 1.193 134 P CA 0.223 63.334 63.100 0.018 0.000 0.765 134 P CB 0.593 32.301 31.700 0.013 0.000 0.823 135 S N 1.624 117.331 115.700 0.013 0.000 2.474 135 S HA 0.337 4.808 4.470 0.001 0.000 0.321 135 S C 0.371 174.977 174.600 0.009 0.000 1.080 135 S CA -0.560 57.648 58.200 0.012 0.000 1.106 135 S CB 0.816 64.022 63.200 0.009 0.000 0.984 135 S HN 0.351 nan 8.310 nan 0.000 0.464 143 T N -1.553 112.995 114.554 -0.010 0.000 2.893 143 T HA 0.892 5.243 4.350 0.001 0.000 0.291 143 T C 0.204 174.889 174.700 -0.026 0.000 1.028 143 T CA 0.116 62.204 62.100 -0.019 0.000 0.995 143 T CB 2.547 71.399 68.868 -0.026 0.000 1.051 143 T HN 1.300 nan 8.240 nan 0.000 0.470 144 A N 1.524 124.321 122.820 -0.039 0.000 2.284 144 A HA 1.042 5.362 4.320 0.001 0.000 0.317 144 A C -0.073 177.462 177.584 -0.080 0.000 1.120 144 A CA -0.709 51.300 52.037 -0.046 0.000 0.900 144 A CB 0.892 19.870 19.000 -0.037 0.000 1.319 144 A HN 1.806 nan 8.150 nan 0.000 0.494 145 A N -0.466 122.308 122.820 -0.077 0.000 2.486 145 A HA 0.736 5.057 4.320 0.001 0.000 0.300 145 A C -0.836 176.689 177.584 -0.098 0.000 1.048 145 A CA -0.223 51.754 52.037 -0.099 0.000 0.696 145 A CB 0.852 19.825 19.000 -0.045 0.000 1.278 145 A HN 2.094 nan 8.150 nan 0.000 0.405 146 L N -0.690 120.440 121.223 -0.154 0.000 2.600 146 L HA 1.083 5.424 4.340 0.001 0.000 0.257 146 L C -0.068 176.766 176.870 -0.060 0.000 1.048 146 L CA -0.303 54.484 54.840 -0.089 0.000 0.869 146 L CB 1.592 43.596 42.059 -0.093 0.000 1.482 146 L HN 1.449 nan 8.230 nan 0.000 0.408 147 G N -1.078 107.820 108.800 0.163 0.000 2.561 147 G HA2 0.585 4.545 3.960 0.001 0.000 0.310 147 G HA3 0.585 4.545 3.960 0.001 0.000 0.310 147 G C -2.071 173.109 174.900 0.467 0.000 1.292 147 G CA -0.455 44.895 45.100 0.416 0.000 0.811 147 G HN 0.785 nan 8.290 nan 0.000 0.482 148 c N -0.498 118.329 118.600 0.378 0.000 2.547 148 c HA 0.704 5.275 4.570 0.001 0.000 0.313 148 c C -0.644 173.541 174.090 0.159 0.000 1.191 148 c CA -0.543 55.897 56.329 0.184 0.000 1.474 148 c CB 0.817 43.316 42.510 -0.018 0.000 2.081 148 c HN 0.744 nan 8.230 nan 0.000 0.476 149 L N 4.494 125.812 121.223 0.158 0.000 2.265 149 L HA 0.662 5.003 4.340 0.001 0.000 0.289 149 L C -0.548 176.387 176.870 0.108 0.000 1.033 149 L CA 0.179 55.119 54.840 0.167 0.000 0.814 149 L CB 1.161 43.360 42.059 0.232 0.000 1.203 149 L HN 0.519 nan 8.230 nan 0.000 0.423 150 V N 5.623 125.592 119.914 0.092 0.000 2.294 150 V HA 0.417 4.537 4.120 0.001 0.000 0.272 150 V C 0.013 176.202 176.094 0.158 0.000 1.027 150 V CA -0.657 61.670 62.300 0.045 0.000 0.823 150 V CB 0.821 32.636 31.823 -0.013 0.000 1.030 150 V HN 0.729 nan 8.190 nan 0.000 0.457 151 K N 3.490 123.955 120.400 0.109 0.000 2.244 151 K HA 0.500 4.820 4.320 0.001 0.000 0.260 151 K C -0.891 175.797 176.600 0.147 0.000 0.951 151 K CA -0.393 55.988 56.287 0.157 0.000 0.826 151 K CB 0.936 33.565 32.500 0.215 0.000 1.108 151 K HN 0.622 nan 8.250 nan 0.000 0.433 152 D N 2.732 123.209 120.400 0.129 0.000 3.241 152 D HA -0.200 4.440 4.640 0.001 0.000 0.248 152 D C -1.379 175.009 176.300 0.146 0.000 1.093 152 D CA 1.238 55.287 54.000 0.081 0.000 0.940 152 D CB -1.266 39.579 40.800 0.074 0.000 0.980 152 D HN 0.535 nan 8.370 nan 0.000 0.421 153 Y N -1.068 119.269 120.300 0.063 0.000 2.638 153 Y HA 0.846 5.397 4.550 0.001 0.000 0.339 153 Y C -1.195 174.875 175.900 0.283 0.000 1.084 153 Y CA -1.725 56.396 58.100 0.035 0.000 1.068 153 Y CB 1.661 39.939 38.460 -0.303 0.000 1.294 153 Y HN 0.034 nan 8.280 nan 0.000 0.480 154 F N 2.333 122.462 119.950 0.299 0.000 2.669 154 F HA 0.603 5.131 4.527 0.001 0.000 0.315 154 F C -3.005 173.009 175.800 0.357 0.000 1.109 154 F CA -1.767 56.416 58.000 0.305 0.000 1.028 154 F CB 2.086 41.204 39.000 0.196 0.000 1.287 154 F HN 0.458 nan 8.300 nan 0.000 0.452 155 P HA 0.267 nan 4.420 nan 0.000 0.317 155 P C -0.982 176.201 177.300 -0.194 0.000 1.307 155 P CA -0.196 62.341 63.100 -0.938 0.000 0.749 155 P CB 0.911 32.049 31.700 -0.936 0.000 1.377 156 E N -0.173 119.793 120.200 -0.391 0.000 2.371 156 E HA 0.269 4.619 4.350 0.001 0.000 0.257 156 E C -1.815 174.736 176.600 -0.081 0.000 1.134 156 E CA -1.155 55.144 56.400 -0.168 0.000 0.919 156 E CB -0.281 29.186 29.700 -0.388 0.000 1.025 156 E HN 0.438 nan 8.360 nan 0.000 0.438 157 P HA 0.278 nan 4.420 nan 0.000 0.307 157 P C -1.124 176.165 177.300 -0.019 0.000 1.307 157 P CA -0.627 62.472 63.100 -0.001 0.000 0.814 157 P CB 0.817 32.498 31.700 -0.033 0.000 1.311 158 V N -4.596 115.237 119.914 -0.135 0.000 2.960 158 V HA 0.823 4.944 4.120 0.001 0.000 0.315 158 V C -0.599 175.425 176.094 -0.117 0.000 1.087 158 V CA -0.458 61.712 62.300 -0.216 0.000 0.982 158 V CB 1.548 33.070 31.823 -0.502 0.000 1.039 158 V HN 0.490 nan 8.190 nan 0.000 0.437 159 T N 2.461 116.950 114.554 -0.109 0.000 2.829 159 T HA 0.730 5.080 4.350 0.001 0.000 0.280 159 T C -0.567 174.071 174.700 -0.103 0.000 0.999 159 T CA -0.353 61.699 62.100 -0.080 0.000 0.983 159 T CB 1.419 70.249 68.868 -0.063 0.000 0.968 159 T HN 1.353 nan 8.240 nan 0.000 0.446 160 V N 0.833 120.694 119.914 -0.089 0.000 2.588 160 V HA 0.897 5.017 4.120 0.001 0.000 0.304 160 V C -0.287 175.732 176.094 -0.125 0.000 1.042 160 V CA -0.675 61.540 62.300 -0.140 0.000 0.877 160 V CB 1.751 33.493 31.823 -0.135 0.000 0.996 160 V HN 0.788 nan 8.190 nan 0.000 0.425 161 S N 2.488 118.068 115.700 -0.200 0.000 2.671 161 S HA 0.821 5.291 4.470 0.001 0.000 0.299 161 S C -1.592 172.836 174.600 -0.286 0.000 1.116 161 S CA -0.533 57.594 58.200 -0.122 0.000 0.912 161 S CB 1.775 64.947 63.200 -0.046 0.000 1.130 161 S HN 0.800 nan 8.310 nan 0.000 0.501 162 W N 1.475 122.788 121.300 0.021 0.000 2.656 162 W HA 0.456 5.117 4.660 0.001 0.000 0.327 162 W C -0.351 176.199 176.519 0.052 0.000 1.041 162 W CA -0.477 56.896 57.345 0.046 0.000 1.229 162 W CB 0.528 30.020 29.460 0.053 0.000 1.397 162 W HN 0.650 nan 8.180 nan 0.000 0.479 163 N N 2.083 120.943 118.700 0.267 0.000 2.667 163 N HA -0.244 4.497 4.740 0.001 0.000 0.263 163 N C 0.419 175.986 175.510 0.095 0.000 1.038 163 N CA 1.480 54.628 53.050 0.163 0.000 0.749 163 N CB -1.679 36.913 38.487 0.175 0.000 0.892 163 N HN 0.577 nan 8.380 nan 0.000 0.546 164 S N -2.423 113.309 115.700 0.053 0.000 3.119 164 S HA -0.225 4.245 4.470 0.001 0.000 0.298 164 S C 1.400 176.020 174.600 0.033 0.000 1.294 164 S CA 2.309 60.525 58.200 0.026 0.000 1.091 164 S CB -1.278 61.933 63.200 0.018 0.000 1.271 164 S HN 1.797 nan 8.310 nan 0.000 0.693 165 G N -0.959 107.878 108.800 0.063 0.000 2.192 165 G HA2 0.018 3.978 3.960 0.001 0.000 0.193 165 G HA3 0.018 3.978 3.960 0.001 0.000 0.193 165 G C 0.700 175.641 174.900 0.069 0.000 0.999 165 G CA 0.823 45.961 45.100 0.063 0.000 0.659 165 G HN 1.452 nan 8.290 nan 0.000 0.503 166 A N -0.419 122.447 122.820 0.075 0.000 2.014 166 A HA 0.534 4.855 4.320 0.001 0.000 0.218 166 A C 1.264 178.896 177.584 0.081 0.000 1.163 166 A CA 1.032 53.108 52.037 0.066 0.000 0.652 166 A CB 0.033 19.067 19.000 0.056 0.000 0.808 166 A HN 0.809 nan 8.150 nan 0.000 0.449 167 L N 0.786 122.085 121.223 0.127 0.000 2.276 167 L HA 0.311 4.651 4.340 0.001 0.000 0.286 167 L C 1.130 178.058 176.870 0.097 0.000 1.061 167 L CA 0.451 55.362 54.840 0.119 0.000 0.807 167 L CB 1.588 43.753 42.059 0.177 0.000 1.177 167 L HN 0.522 nan 8.230 nan 0.000 0.429 168 T N -1.998 112.574 114.554 0.030 0.000 3.236 168 T HA 0.038 4.388 4.350 0.001 0.000 0.265 168 T C 0.734 175.402 174.700 -0.053 0.000 0.912 168 T CA -0.136 61.968 62.100 0.007 0.000 0.946 168 T CB 0.167 69.041 68.868 0.011 0.000 1.241 168 T HN 0.367 nan 8.240 nan 0.000 0.513 169 S N 0.913 116.576 115.700 -0.061 0.000 2.531 169 S HA 0.476 4.946 4.470 0.001 0.000 0.279 169 S C 1.466 175.976 174.600 -0.150 0.000 1.305 169 S CA 0.816 58.963 58.200 -0.090 0.000 1.058 169 S CB -0.166 62.999 63.200 -0.059 0.000 0.899 169 S HN 1.493 nan 8.310 nan 0.000 0.493 170 G N 2.907 111.589 108.800 -0.197 0.000 2.157 170 G HA2 -0.198 3.762 3.960 0.001 0.000 0.239 170 G HA3 -0.198 3.762 3.960 0.001 0.000 0.239 170 G C -0.031 174.639 174.900 -0.383 0.000 0.982 170 G CA 0.034 44.977 45.100 -0.262 0.000 0.650 170 G HN 0.857 nan 8.290 nan 0.000 0.527 171 V N 2.463 122.147 119.914 -0.383 0.000 2.439 171 V HA 0.591 4.711 4.120 0.001 0.000 0.282 171 V C -0.084 175.736 176.094 -0.457 0.000 1.039 171 V CA -0.658 61.451 62.300 -0.318 0.000 0.913 171 V CB 1.461 33.212 31.823 -0.121 0.000 0.983 171 V HN 0.355 nan 8.190 nan 0.000 0.460 172 H N 2.349 121.392 119.070 -0.044 0.000 2.991 172 H HA 0.298 4.854 4.556 0.001 0.000 0.304 172 H C -0.324 174.955 175.328 -0.081 0.000 1.040 172 H CA -0.505 55.458 56.048 -0.141 0.000 1.410 172 H CB 1.561 31.164 29.762 -0.266 0.000 1.529 172 H HN 0.503 nan 8.280 nan 0.000 0.509 173 T N 4.707 119.292 114.554 0.050 0.000 2.723 173 T HA 0.179 4.529 4.350 0.001 0.000 0.297 173 T C 0.590 175.289 174.700 -0.001 0.000 0.925 173 T CA -0.300 61.860 62.100 0.099 0.000 1.030 173 T CB -0.276 68.651 68.868 0.098 0.000 0.905 173 T HN 0.177 nan 8.240 nan 0.000 0.502 174 F N 4.406 124.428 119.950 0.120 0.000 2.471 174 F HA 0.286 4.813 4.527 0.001 0.000 0.353 174 F C -1.508 174.343 175.800 0.086 0.000 1.113 174 F CA -2.153 55.902 58.000 0.092 0.000 1.262 174 F CB 0.078 39.129 39.000 0.085 0.000 1.146 174 F HN 0.359 nan 8.300 nan 0.000 0.578 175 P HA 0.100 nan 4.420 nan 0.000 0.264 175 P C -0.773 176.650 177.300 0.206 0.000 1.193 175 P CA -0.151 63.055 63.100 0.176 0.000 0.763 175 P CB 0.427 32.212 31.700 0.141 0.000 0.810 176 A N 3.288 126.219 122.820 0.185 0.000 2.406 176 A HA 0.414 4.735 4.320 0.001 0.000 0.243 176 A C 0.293 178.001 177.584 0.207 0.000 1.082 176 A CA -0.194 51.970 52.037 0.211 0.000 0.786 176 A CB -0.059 19.078 19.000 0.229 0.000 1.029 176 A HN 0.490 nan 8.150 nan 0.000 0.495 177 V N 0.286 120.308 119.914 0.181 0.000 2.667 177 V HA 0.720 4.840 4.120 0.001 0.000 0.308 177 V C -0.312 175.820 176.094 0.064 0.000 1.048 177 V CA -1.099 61.273 62.300 0.122 0.000 0.928 177 V CB 1.373 33.230 31.823 0.056 0.000 1.004 177 V HN 0.895 nan 8.190 nan 0.000 0.444 178 L N 3.680 124.877 121.223 -0.043 0.000 2.290 178 L HA 0.497 4.838 4.340 0.001 0.000 0.284 178 L C 0.278 177.030 176.870 -0.197 0.000 1.078 178 L CA 0.479 55.136 54.840 -0.305 0.000 0.815 178 L CB 0.759 42.625 42.059 -0.322 0.000 1.162 178 L HN 0.922 nan 8.230 nan 0.000 0.435 179 Q N 1.633 121.299 119.800 -0.223 0.000 2.256 179 Q HA 0.231 4.571 4.340 0.001 0.000 0.232 179 Q C 1.225 177.144 176.000 -0.135 0.000 0.965 179 Q CA 0.314 56.036 55.803 -0.135 0.000 0.908 179 Q CB 1.230 29.904 28.738 -0.105 0.000 1.209 179 Q HN 0.825 nan 8.270 nan 0.000 0.489 180 S N -0.566 115.079 115.700 -0.091 0.000 2.469 180 S HA -0.177 4.294 4.470 0.001 0.000 0.238 180 S C 1.738 176.284 174.600 -0.090 0.000 0.998 180 S CA 1.307 59.458 58.200 -0.081 0.000 0.957 180 S CB -0.306 62.860 63.200 -0.056 0.000 0.764 180 S HN 0.666 nan 8.310 nan 0.000 0.514 181 S N 0.648 116.291 115.700 -0.096 0.000 2.481 181 S HA 0.321 4.791 4.470 0.001 0.000 0.231 181 S C 1.771 176.291 174.600 -0.133 0.000 0.996 181 S CA 0.822 58.965 58.200 -0.095 0.000 0.942 181 S CB -0.909 62.245 63.200 -0.075 0.000 0.768 181 S HN 1.576 nan 8.310 nan 0.000 0.520 182 G N 0.366 109.060 108.800 -0.176 0.000 2.175 182 G HA2 -0.197 3.763 3.960 0.001 0.000 0.244 182 G HA3 -0.197 3.763 3.960 0.001 0.000 0.244 182 G C -0.101 174.628 174.900 -0.285 0.000 0.982 182 G CA 0.224 45.178 45.100 -0.242 0.000 0.641 182 G HN 0.547 nan 8.290 nan 0.000 0.527 183 L N -0.023 121.066 121.223 -0.223 0.000 2.360 183 L HA 0.701 5.042 4.340 0.001 0.000 0.271 183 L C 0.619 177.314 176.870 -0.291 0.000 1.057 183 L CA -1.487 53.257 54.840 -0.160 0.000 0.803 183 L CB 0.815 42.833 42.059 -0.068 0.000 1.207 183 L HN 0.079 nan 8.230 nan 0.000 0.445 184 Y N 0.257 120.374 120.300 -0.305 0.000 2.374 184 Y HA 0.489 5.039 4.550 0.001 0.000 0.322 184 Y C 0.597 176.215 175.900 -0.470 0.000 1.275 184 Y CA -0.178 57.645 58.100 -0.462 0.000 1.307 184 Y CB 1.794 39.815 38.460 -0.732 0.000 1.282 184 Y HN 0.600 nan 8.280 nan 0.000 0.509 185 S N 1.972 117.649 115.700 -0.039 0.000 2.537 185 S HA 0.761 5.231 4.470 0.001 0.000 0.270 185 S C -1.761 172.957 174.600 0.196 0.000 1.142 185 S CA -0.853 57.412 58.200 0.108 0.000 0.870 185 S CB 1.601 64.849 63.200 0.079 0.000 1.112 185 S HN 0.815 nan 8.310 nan 0.000 0.466 186 L N 1.013 122.386 121.223 0.249 0.000 2.469 186 L HA 0.893 5.234 4.340 0.001 0.000 0.256 186 L C -1.284 175.699 176.870 0.188 0.000 1.006 186 L CA -0.200 54.778 54.840 0.230 0.000 0.832 186 L CB 2.085 44.306 42.059 0.271 0.000 1.421 186 L HN 0.843 nan 8.230 nan 0.000 0.410 187 S N 0.974 116.798 115.700 0.207 0.000 2.568 187 S HA 0.717 5.188 4.470 0.001 0.000 0.293 187 S C -1.338 173.461 174.600 0.331 0.000 1.089 187 S CA -0.512 57.818 58.200 0.216 0.000 0.945 187 S CB 1.931 65.210 63.200 0.132 0.000 1.077 187 S HN 0.610 nan 8.310 nan 0.000 0.485 188 S N 1.599 117.493 115.700 0.324 0.000 2.594 188 S HA 0.756 5.227 4.470 0.001 0.000 0.296 188 S C -0.835 174.057 174.600 0.487 0.000 1.124 188 S CA -0.571 57.872 58.200 0.405 0.000 1.011 188 S CB 0.686 64.090 63.200 0.341 0.000 1.016 188 S HN 0.717 nan 8.310 nan 0.000 0.485 189 V N 2.194 122.346 119.914 0.396 0.000 3.074 189 V HA 1.016 5.136 4.120 0.001 0.000 0.314 189 V C -0.650 175.405 176.094 -0.065 0.000 1.117 189 V CA -0.719 61.704 62.300 0.206 0.000 1.014 189 V CB 1.565 33.522 31.823 0.224 0.000 1.057 189 V HN 0.683 nan 8.190 nan 0.000 0.438 190 V N 1.687 121.418 119.914 -0.306 0.000 3.012 190 V HA 0.804 4.924 4.120 0.001 0.000 0.307 190 V C -0.221 175.662 176.094 -0.350 0.000 1.166 190 V CA 0.483 62.500 62.300 -0.471 0.000 0.974 190 V CB 2.711 33.971 31.823 -0.939 0.000 1.040 190 V HN 1.495 nan 8.190 nan 0.000 0.428 191 T N 3.361 117.751 114.554 -0.274 0.000 2.771 191 T HA 0.792 5.143 4.350 0.001 0.000 0.281 191 T C -0.473 174.096 174.700 -0.218 0.000 0.982 191 T CA -0.182 61.799 62.100 -0.199 0.000 0.978 191 T CB 1.145 69.949 68.868 -0.106 0.000 0.930 191 T HN 1.543 nan 8.240 nan 0.000 0.447 192 V N 0.617 120.406 119.914 -0.209 0.000 3.102 192 V HA 0.667 4.788 4.120 0.001 0.000 0.312 192 V C -2.081 173.973 176.094 -0.067 0.000 1.135 192 V CA -2.650 59.553 62.300 -0.161 0.000 1.022 192 V CB 1.316 32.970 31.823 -0.281 0.000 1.056 192 V HN 0.485 nan 8.190 nan 0.000 0.436 193 P HA -0.302 nan 4.420 nan 0.000 0.223 193 P C 1.175 178.479 177.300 0.007 0.000 1.073 193 P CA 3.481 66.588 63.100 0.011 0.000 1.008 193 P CB -0.082 31.646 31.700 0.046 0.000 0.760 194 S N -3.821 111.890 115.700 0.018 0.000 1.356 194 S HA -0.278 4.193 4.470 0.001 0.000 0.252 194 S C 1.627 176.244 174.600 0.029 0.000 0.626 194 S CA 1.516 59.727 58.200 0.018 0.000 1.154 194 S CB -2.448 60.756 63.200 0.007 0.000 0.913 194 S HN 0.529 nan 8.310 nan 0.000 0.491 195 S N 2.190 117.903 115.700 0.022 0.000 2.429 195 S HA -0.302 4.169 4.470 0.001 0.000 0.251 195 S C 1.040 175.657 174.600 0.029 0.000 1.104 195 S CA 2.646 60.859 58.200 0.022 0.000 1.130 195 S CB -0.521 62.689 63.200 0.017 0.000 1.000 195 S HN 1.734 nan 8.310 nan 0.000 0.449 196 S N -0.116 115.611 115.700 0.044 0.000 2.499 196 S HA 0.521 4.992 4.470 0.001 0.000 0.238 196 S C 0.648 175.298 174.600 0.083 0.000 1.205 196 S CA -0.658 57.570 58.200 0.047 0.000 1.203 196 S CB 0.245 63.466 63.200 0.034 0.000 0.954 196 S HN 0.458 nan 8.310 nan 0.000 0.484 197 L N 1.442 122.721 121.223 0.092 0.000 1.909 197 L HA 0.212 4.552 4.340 0.001 0.000 0.216 197 L C 2.473 179.389 176.870 0.078 0.000 1.097 197 L CA 1.338 56.258 54.840 0.133 0.000 0.777 197 L CB -0.927 41.193 42.059 0.102 0.000 0.887 197 L HN 0.619 nan 8.230 nan 0.000 0.432 198 G N -1.478 107.354 108.800 0.054 0.000 3.158 198 G HA2 -0.068 3.892 3.960 0.001 0.000 0.204 198 G HA3 -0.068 3.892 3.960 0.001 0.000 0.204 198 G C 0.569 175.475 174.900 0.010 0.000 1.226 198 G CA 0.945 46.064 45.100 0.032 0.000 1.039 198 G HN 0.529 nan 8.290 nan 0.000 0.496 199 T N -2.398 112.154 114.554 -0.003 0.000 3.087 199 T HA 0.310 4.660 4.350 0.001 0.000 0.283 199 T C 0.112 174.778 174.700 -0.057 0.000 0.956 199 T CA -0.306 61.781 62.100 -0.020 0.000 0.894 199 T CB 0.664 69.525 68.868 -0.011 0.000 1.160 199 T HN 0.337 nan 8.240 nan 0.000 0.532 200 Q N 1.684 121.424 119.800 -0.099 0.000 2.281 200 Q HA 0.458 4.798 4.340 0.001 0.000 0.263 200 Q C -1.446 174.337 176.000 -0.361 0.000 0.989 200 Q CA -0.262 55.403 55.803 -0.230 0.000 0.852 200 Q CB 1.425 29.999 28.738 -0.273 0.000 1.337 200 Q HN 0.113 nan 8.270 nan 0.000 0.418 201 T N 3.612 117.976 114.554 -0.316 0.000 2.897 201 T HA 0.490 4.841 4.350 0.001 0.000 0.294 201 T C -0.886 173.574 174.700 -0.399 0.000 1.004 201 T CA 0.062 62.022 62.100 -0.234 0.000 1.106 201 T CB 0.245 69.062 68.868 -0.084 0.000 0.949 201 T HN 0.415 nan 8.240 nan 0.000 0.520 202 Y N 0.119 120.485 120.300 0.111 0.000 2.391 202 Y HA 0.639 5.190 4.550 0.001 0.000 0.341 202 Y C 0.396 176.448 175.900 0.252 0.000 0.965 202 Y CA -1.111 57.107 58.100 0.195 0.000 1.067 202 Y CB 1.302 39.875 38.460 0.188 0.000 1.199 202 Y HN 0.713 nan 8.280 nan 0.000 0.450 203 I N 1.475 122.303 120.570 0.429 0.000 2.499 203 I HA 0.594 4.764 4.170 0.001 0.000 0.288 203 I C -0.353 175.768 176.117 0.007 0.000 1.048 203 I CA -1.456 59.961 61.300 0.195 0.000 1.062 203 I CB 0.661 38.714 38.000 0.088 0.000 1.238 203 I HN 0.952 nan 8.210 nan 0.000 0.426 204 c N 3.346 121.747 118.600 -0.331 0.000 2.295 204 c HA 0.867 5.438 4.570 0.001 0.000 0.331 204 c C -0.281 173.560 174.090 -0.415 0.000 1.280 204 c CA -0.862 54.993 56.329 -0.790 0.000 1.746 204 c CB -0.765 40.925 42.510 -1.367 0.000 2.328 204 c HN 0.867 nan 8.230 nan 0.000 0.521 205 N N 2.568 121.056 118.700 -0.355 0.000 2.408 205 N HA 0.642 5.383 4.740 0.001 0.000 0.280 205 N C -0.917 174.468 175.510 -0.208 0.000 1.002 205 N CA -0.436 52.487 53.050 -0.211 0.000 0.907 205 N CB 1.857 40.264 38.487 -0.134 0.000 1.161 205 N HN 0.663 nan 8.380 nan 0.000 0.488 206 V N 1.822 121.633 119.914 -0.172 0.000 2.495 206 V HA 0.475 4.595 4.120 0.001 0.000 0.298 206 V C -0.452 175.570 176.094 -0.120 0.000 1.031 206 V CA -0.810 61.392 62.300 -0.164 0.000 0.871 206 V CB 1.576 33.289 31.823 -0.184 0.000 0.988 206 V HN 0.654 nan 8.190 nan 0.000 0.432 207 N N 1.623 120.258 118.700 -0.108 0.000 2.399 207 N HA 0.392 5.132 4.740 0.001 0.000 0.284 207 N C -1.064 174.423 175.510 -0.039 0.000 1.025 207 N CA -0.492 52.516 53.050 -0.070 0.000 0.885 207 N CB 1.087 39.535 38.487 -0.066 0.000 1.339 207 N HN 0.863 nan 8.380 nan 0.000 0.487 208 H N 3.402 122.382 119.070 -0.150 0.000 2.866 208 H HA 0.236 4.792 4.556 0.001 0.000 0.287 208 H C 0.094 175.362 175.328 -0.101 0.000 1.106 208 H CA -0.354 55.598 56.048 -0.160 0.000 1.396 208 H CB 0.817 30.464 29.762 -0.192 0.000 1.469 208 H HN 0.549 nan 8.280 nan 0.000 0.500 209 K N 2.773 123.026 120.400 -0.245 0.000 2.103 209 K HA -0.012 4.309 4.320 0.001 0.000 0.204 209 K C -0.883 175.540 176.600 -0.296 0.000 1.052 209 K CA 0.778 56.933 56.287 -0.220 0.000 0.945 209 K CB -0.423 31.993 32.500 -0.140 0.000 0.722 209 K HN 0.511 nan 8.250 nan 0.000 0.443 210 P HA -0.045 nan 4.420 nan 0.000 0.233 210 P C 0.977 178.084 177.300 -0.320 0.000 1.167 210 P CA 1.121 64.013 63.100 -0.346 0.000 0.770 210 P CB 0.343 31.864 31.700 -0.297 0.000 0.837 211 S N -0.666 114.745 115.700 -0.482 0.000 2.502 211 S HA 0.102 4.573 4.470 0.001 0.000 0.215 211 S C 1.148 175.705 174.600 -0.072 0.000 1.009 211 S CA 0.783 58.905 58.200 -0.131 0.000 0.908 211 S CB -1.469 61.821 63.200 0.150 0.000 0.801 211 S HN 0.360 nan 8.310 nan 0.000 0.505 212 N N 0.758 119.387 118.700 -0.119 0.000 2.714 212 N HA -0.156 4.585 4.740 0.001 0.000 0.253 212 N C -0.012 175.481 175.510 -0.028 0.000 1.024 212 N CA 1.151 54.161 53.050 -0.067 0.000 0.726 212 N CB -2.700 35.756 38.487 -0.052 0.000 0.908 212 N HN 0.785 nan 8.380 nan 0.000 0.542 213 T N -3.381 111.168 114.554 -0.008 0.000 2.792 213 T HA 0.814 5.164 4.350 0.001 0.000 0.280 213 T C -0.203 174.486 174.700 -0.018 0.000 0.990 213 T CA 0.102 62.202 62.100 -0.000 0.000 0.960 213 T CB 1.722 70.602 68.868 0.020 0.000 0.939 213 T HN 1.370 nan 8.240 nan 0.000 0.439 214 K N 1.939 122.319 120.400 -0.033 0.000 2.358 214 K HA 0.757 5.078 4.320 0.001 0.000 0.260 214 K C -0.803 175.765 176.600 -0.053 0.000 0.956 214 K CA -0.852 55.407 56.287 -0.047 0.000 0.834 214 K CB 1.417 33.892 32.500 -0.043 0.000 1.102 214 K HN 0.869 nan 8.250 nan 0.000 0.431 215 V N 0.207 120.078 119.914 -0.072 0.000 2.623 215 V HA 0.760 4.881 4.120 0.001 0.000 0.304 215 V C -0.400 175.638 176.094 -0.093 0.000 1.054 215 V CA -0.847 61.407 62.300 -0.078 0.000 0.882 215 V CB 1.597 33.365 31.823 -0.091 0.000 1.002 215 V HN 0.949 nan 8.190 nan 0.000 0.424 216 D N 2.719 123.074 120.400 -0.075 0.000 2.425 216 D HA 0.692 5.333 4.640 0.001 0.000 0.240 216 D C -0.465 175.798 176.300 -0.062 0.000 1.080 216 D CA -0.679 53.274 54.000 -0.078 0.000 0.836 216 D CB 1.964 42.732 40.800 -0.053 0.000 1.125 216 D HN 0.699 nan 8.370 nan 0.000 0.525 217 K N 0.779 121.132 120.400 -0.078 0.000 2.413 217 K HA 0.606 4.926 4.320 0.001 0.000 0.257 217 K C 0.138 176.739 176.600 0.002 0.000 0.946 217 K CA -0.552 55.712 56.287 -0.038 0.000 0.823 217 K CB 1.253 33.724 32.500 -0.047 0.000 1.109 217 K HN 0.490 nan 8.250 nan 0.000 0.427 218 K N 2.071 122.496 120.400 0.042 0.000 2.350 218 K HA 0.264 4.584 4.320 0.001 0.000 0.279 218 K C -0.505 176.169 176.600 0.123 0.000 1.027 218 K CA -0.272 56.070 56.287 0.092 0.000 0.969 218 K CB 1.388 33.933 32.500 0.074 0.000 0.954 218 K HN 0.457 nan 8.250 nan 0.000 0.474 219 V N 1.385 121.416 119.914 0.195 0.000 2.305 219 V HA 0.646 4.767 4.120 0.001 0.000 0.275 219 V C 0.042 176.254 176.094 0.197 0.000 1.020 219 V CA 0.373 62.793 62.300 0.200 0.000 0.811 219 V CB 0.560 32.533 31.823 0.251 0.000 1.031 219 V HN 1.150 nan 8.190 nan 0.000 0.439 220 E N 6.639 126.924 120.200 0.141 0.000 2.283 220 E HA 0.758 5.109 4.350 0.001 0.000 0.267 220 E C -2.822 173.840 176.600 0.102 0.000 1.045 220 E CA -2.127 54.346 56.400 0.121 0.000 0.884 220 E CB 0.649 30.401 29.700 0.086 0.000 1.106 220 E HN 0.761 nan 8.360 nan 0.000 0.408 221 P HA 0.415 nan 4.420 nan 0.000 0.271 221 P C -0.262 177.070 177.300 0.054 0.000 1.220 221 P CA 0.107 63.248 63.100 0.069 0.000 0.768 221 P CB 0.840 32.578 31.700 0.063 0.000 0.848 222 K N 0.000 120.428 120.400 0.046 0.000 2.780 222 K HA 0.000 4.320 4.320 0.001 0.000 0.191 222 K CA 0.000 56.309 56.287 0.037 0.000 0.838 222 K CB 0.000 32.521 32.500 0.035 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543