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_Q 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 0.000 175.947 176.000 -0.088 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 V N 2.802 122.596 119.914 -0.200 0.000 2.432 2 V HA 0.679 4.799 4.120 -0.000 0.000 0.271 2 V C 0.258 176.145 176.094 -0.345 0.000 1.046 2 V CA 0.355 62.422 62.300 -0.390 0.000 0.945 2 V CB 0.998 32.342 31.823 -0.799 0.000 0.992 2 V HN 0.874 nan 8.190 nan 0.000 0.471 3 Q N 5.203 124.903 119.800 -0.166 0.000 2.391 3 Q HA 0.800 5.140 4.340 -0.000 0.000 0.279 3 Q C -1.890 174.116 176.000 0.009 0.000 1.028 3 Q CA -1.020 54.769 55.803 -0.022 0.000 0.836 3 Q CB 2.563 31.309 28.738 0.014 0.000 1.414 3 Q HN 0.515 nan 8.270 nan 0.000 0.397 4 L N 0.695 121.963 121.223 0.075 0.000 2.301 4 L HA 0.740 5.080 4.340 -0.000 0.000 0.264 4 L C -0.824 176.077 176.870 0.053 0.000 1.016 4 L CA -0.921 53.953 54.840 0.057 0.000 0.821 4 L CB 2.301 44.425 42.059 0.108 0.000 1.346 4 L HN 0.838 nan 8.230 nan 0.000 0.429 5 Q N 0.974 120.777 119.800 0.005 0.000 2.313 5 Q HA 0.318 4.658 4.340 -0.000 0.000 0.260 5 Q C -1.702 174.296 176.000 -0.002 0.000 0.972 5 Q CA -0.551 55.264 55.803 0.020 0.000 0.886 5 Q CB 2.357 31.104 28.738 0.016 0.000 1.373 5 Q HN 0.572 nan 8.270 nan 0.000 0.416 6 E N 0.972 121.199 120.200 0.045 0.000 2.318 6 E HA 0.694 5.044 4.350 -0.000 0.000 0.265 6 E C -0.973 175.654 176.600 0.046 0.000 1.069 6 E CA -0.069 56.381 56.400 0.083 0.000 0.893 6 E CB 1.567 31.368 29.700 0.168 0.000 1.076 6 E HN 0.581 nan 8.360 nan 0.000 0.414 7 S N -0.446 115.277 115.700 0.038 0.000 2.552 7 S HA 0.867 5.337 4.470 -0.000 0.000 0.272 7 S C -0.309 174.272 174.600 -0.032 0.000 1.150 7 S CA -0.457 57.741 58.200 -0.002 0.000 0.849 7 S CB 1.677 64.870 63.200 -0.012 0.000 1.113 7 S HN 0.972 nan 8.310 nan 0.000 0.458 8 G N 0.736 109.507 108.800 -0.047 0.000 2.353 8 G HA2 0.447 4.407 3.960 -0.000 0.000 0.308 8 G HA3 0.447 4.407 3.960 -0.000 0.000 0.308 8 G C -3.505 171.353 174.900 -0.071 0.000 1.418 8 G CA -0.789 44.268 45.100 -0.072 0.000 0.966 8 G HN 0.777 nan 8.290 nan 0.000 0.638 9 P HA 0.332 nan 4.420 nan 0.000 0.265 9 P C 1.030 178.292 177.300 -0.064 0.000 1.187 9 P CA 0.739 63.803 63.100 -0.060 0.000 0.766 9 P CB 0.855 32.520 31.700 -0.058 0.000 0.820 10 G N 1.297 110.070 108.800 -0.045 0.000 3.042 10 G HA2 0.253 4.213 3.960 -0.000 0.000 0.212 10 G HA3 0.253 4.213 3.960 -0.000 0.000 0.212 10 G C -0.333 174.558 174.900 -0.015 0.000 1.166 10 G CA 0.241 45.320 45.100 -0.035 0.000 0.767 10 G HN 0.418 nan 8.290 nan 0.000 0.546 11 L N 0.793 122.012 121.223 -0.008 0.000 2.438 11 L HA 0.728 5.068 4.340 -0.000 0.000 0.270 11 L C -1.242 175.642 176.870 0.023 0.000 0.972 11 L CA -1.050 53.810 54.840 0.033 0.000 0.831 11 L CB 2.401 44.493 42.059 0.056 0.000 1.273 11 L HN -0.151 nan 8.230 nan 0.000 0.405 12 V N 4.027 123.962 119.914 0.035 0.000 2.841 12 V HA 0.527 4.647 4.120 -0.000 0.000 0.310 12 V C -0.388 175.723 176.094 0.027 0.000 1.090 12 V CA -0.982 61.323 62.300 0.009 0.000 0.930 12 V CB 2.241 34.049 31.823 -0.025 0.000 1.014 12 V HN 0.648 nan 8.190 nan 0.000 0.425 13 K N 3.594 124.001 120.400 0.011 0.000 2.172 13 K HA 0.451 4.771 4.320 -0.000 0.000 0.276 13 K C -2.617 173.981 176.600 -0.005 0.000 1.013 13 K CA -1.701 54.590 56.287 0.007 0.000 0.913 13 K CB 1.209 33.709 32.500 -0.000 0.000 1.055 13 K HN 0.368 nan 8.250 nan 0.000 0.461 14 P HA -0.173 nan 4.420 nan 0.000 0.259 14 P C 0.011 177.301 177.300 -0.017 0.000 1.163 14 P CA 0.999 64.091 63.100 -0.012 0.000 0.760 14 P CB 0.432 32.121 31.700 -0.018 0.000 0.762 15 S N 0.330 116.019 115.700 -0.018 0.000 2.488 15 S HA -0.161 4.309 4.470 -0.000 0.000 0.258 15 S C 0.434 175.019 174.600 -0.026 0.000 1.281 15 S CA 0.378 58.566 58.200 -0.021 0.000 1.334 15 S CB -1.704 61.484 63.200 -0.020 0.000 1.647 15 S HN 0.451 nan 8.310 nan 0.000 0.635 16 Q N 1.543 121.327 119.800 -0.028 0.000 2.162 16 Q HA 0.639 4.979 4.340 -0.000 0.000 0.197 16 Q C 0.009 175.980 176.000 -0.048 0.000 1.013 16 Q CA 0.156 55.938 55.803 -0.035 0.000 1.040 16 Q CB 0.691 29.410 28.738 -0.031 0.000 1.114 16 Q HN 0.530 nan 8.270 nan 0.000 0.547 17 T N 1.251 115.770 114.554 -0.058 0.000 2.837 17 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 17 T C -0.207 174.432 174.700 -0.102 0.000 0.984 17 T CA -0.564 61.487 62.100 -0.081 0.000 1.049 17 T CB 0.567 69.387 68.868 -0.080 0.000 0.947 17 T HN 0.365 nan 8.240 nan 0.000 0.472 18 L N 2.284 123.423 121.223 -0.140 0.000 2.295 18 L HA 0.706 5.046 4.340 -0.000 0.000 0.285 18 L C -0.569 176.157 176.870 -0.241 0.000 1.035 18 L CA -0.184 54.541 54.840 -0.192 0.000 0.806 18 L CB 1.202 43.118 42.059 -0.238 0.000 1.214 18 L HN 0.567 nan 8.230 nan 0.000 0.426 19 S N 5.623 121.182 115.700 -0.234 0.000 2.521 19 S HA 0.774 5.244 4.470 -0.000 0.000 0.295 19 S C -0.861 173.575 174.600 -0.273 0.000 1.098 19 S CA -0.554 57.502 58.200 -0.241 0.000 0.999 19 S CB 1.745 64.851 63.200 -0.157 0.000 1.034 19 S HN 0.547 nan 8.310 nan 0.000 0.483 20 L N 1.579 122.603 121.223 -0.331 0.000 2.424 20 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 20 L C -0.518 176.258 176.870 -0.157 0.000 0.995 20 L CA -0.628 54.047 54.840 -0.274 0.000 0.821 20 L CB 2.726 44.539 42.059 -0.410 0.000 1.383 20 L HN 0.508 nan 8.230 nan 0.000 0.410 21 T N 0.027 114.573 114.554 -0.013 0.000 2.908 21 T HA 0.418 4.768 4.350 -0.000 0.000 0.290 21 T C -1.343 173.392 174.700 0.058 0.000 1.034 21 T CA -0.377 61.745 62.100 0.036 0.000 1.010 21 T CB 2.013 70.867 68.868 -0.023 0.000 1.068 21 T HN 0.610 nan 8.240 nan 0.000 0.481 22 c N 2.709 121.209 118.600 -0.166 0.000 2.408 22 c HA 0.737 5.307 4.570 -0.000 0.000 0.321 22 c C 0.006 173.894 174.090 -0.335 0.000 1.245 22 c CA -0.249 55.855 56.329 -0.374 0.000 1.523 22 c CB -0.053 41.864 42.510 -0.987 0.000 2.178 22 c HN 0.922 nan 8.230 nan 0.000 0.488 23 T N 5.285 119.726 114.554 -0.188 0.000 2.767 23 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 23 T C -0.363 174.261 174.700 -0.126 0.000 0.973 23 T CA -0.292 61.724 62.100 -0.139 0.000 0.996 23 T CB 1.206 70.025 68.868 -0.081 0.000 0.927 23 T HN 0.568 nan 8.240 nan 0.000 0.456 24 V N 3.763 123.588 119.914 -0.148 0.000 2.394 24 V HA 0.480 4.600 4.120 -0.000 0.000 0.282 24 V C 0.184 176.215 176.094 -0.106 0.000 1.031 24 V CA -0.625 61.588 62.300 -0.144 0.000 0.881 24 V CB 1.489 33.140 31.823 -0.286 0.000 0.982 24 V HN 1.003 nan 8.190 nan 0.000 0.451 25 S N 2.283 117.937 115.700 -0.078 0.000 2.664 25 S HA 0.783 5.253 4.470 -0.000 0.000 0.304 25 S C 0.678 175.232 174.600 -0.076 0.000 1.099 25 S CA -0.075 58.086 58.200 -0.065 0.000 1.003 25 S CB 1.644 64.817 63.200 -0.045 0.000 1.092 25 S HN 1.705 nan 8.310 nan 0.000 0.525 26 G N 0.137 108.900 108.800 -0.061 0.000 2.368 26 G HA2 0.364 4.324 3.960 -0.000 0.000 0.290 26 G HA3 0.364 4.324 3.960 -0.000 0.000 0.290 26 G C 0.375 175.237 174.900 -0.063 0.000 1.098 26 G CA 0.045 45.107 45.100 -0.064 0.000 1.073 26 G HN 1.723 nan 8.290 nan 0.000 0.511 27 G N -1.692 107.089 108.800 -0.032 0.000 2.535 27 G HA2 0.462 4.422 3.960 -0.000 0.000 0.662 27 G HA3 0.462 4.422 3.960 -0.000 0.000 0.662 27 G C -0.285 174.621 174.900 0.010 0.000 1.417 27 G CA 0.315 45.416 45.100 0.002 0.000 0.866 27 G HN 1.685 nan 8.290 nan 0.000 0.647 28 S N -0.138 115.593 115.700 0.051 0.000 2.584 28 S HA 0.449 4.919 4.470 -0.000 0.000 0.273 28 S C 1.648 176.303 174.600 0.091 0.000 1.311 28 S CA -0.135 58.090 58.200 0.042 0.000 1.034 28 S CB 0.927 64.158 63.200 0.052 0.000 0.939 28 S HN 0.834 nan 8.310 nan 0.000 0.513 29 I N 3.131 123.695 120.570 -0.011 0.000 2.928 29 I HA 0.010 4.180 4.170 -0.000 0.000 0.266 29 I C 0.350 176.572 176.117 0.176 0.000 1.234 29 I CA 0.532 61.785 61.300 -0.080 0.000 1.483 29 I CB 0.114 37.890 38.000 -0.374 0.000 1.097 29 I HN 0.461 nan 8.210 nan 0.000 0.455 30 S N 0.893 116.673 115.700 0.134 0.000 3.940 30 S HA 0.208 4.678 4.470 -0.000 0.000 0.210 30 S C -0.080 174.539 174.600 0.030 0.000 1.419 30 S CA -0.221 58.078 58.200 0.165 0.000 0.912 30 S CB -0.040 63.258 63.200 0.163 0.000 1.489 30 S HN 0.349 nan 8.310 nan 0.000 0.469 31 S N 0.946 116.584 115.700 -0.103 0.000 2.547 31 S HA 0.599 5.069 4.470 -0.000 0.000 0.281 31 S C 0.969 175.086 174.600 -0.804 0.000 1.118 31 S CA -0.561 57.423 58.200 -0.359 0.000 0.947 31 S CB 1.378 64.601 63.200 0.038 0.000 1.053 31 S HN 0.478 nan 8.310 nan 0.000 0.482 32 G N 1.834 109.978 108.800 -1.094 0.000 2.848 32 G HA2 0.028 3.988 3.960 -0.000 0.000 0.208 32 G HA3 0.028 3.988 3.960 -0.000 0.000 0.208 32 G C 0.424 175.215 174.900 -0.181 0.000 1.152 32 G CA 0.155 44.826 45.100 -0.715 0.000 0.789 32 G HN 0.744 nan 8.290 nan 0.000 0.531 33 D N -0.695 119.460 120.400 -0.409 0.000 2.347 33 D HA 0.110 4.750 4.640 -0.000 0.000 0.213 33 D C -0.188 175.529 176.300 -0.971 0.000 0.985 33 D CA 0.446 54.062 54.000 -0.640 0.000 0.879 33 D CB 0.170 40.337 40.800 -1.056 0.000 0.919 33 D HN 0.453 nan 8.370 nan 0.000 0.526 34 Y N -1.112 118.994 120.300 -0.323 0.000 2.492 34 Y HA 0.376 4.926 4.550 -0.000 0.000 0.346 34 Y C -0.545 174.962 175.900 -0.655 0.000 0.997 34 Y CA -1.287 56.443 58.100 -0.617 0.000 1.025 34 Y CB 1.408 39.368 38.460 -0.833 0.000 1.263 34 Y HN -0.244 nan 8.280 nan 0.000 0.454 35 Y N 0.239 120.265 120.300 -0.458 0.000 2.361 35 Y HA 0.302 4.852 4.550 -0.000 0.000 0.332 35 Y C -0.931 174.611 175.900 -0.597 0.000 1.101 35 Y CA -1.113 56.740 58.100 -0.412 0.000 1.137 35 Y CB 1.378 39.528 38.460 -0.517 0.000 1.207 35 Y HN 0.553 nan 8.280 nan 0.000 0.463 36 W N 2.255 123.586 121.300 0.051 0.000 2.296 36 W HA 0.548 5.208 4.660 -0.000 0.000 0.316 36 W C -0.767 175.552 176.519 -0.333 0.000 1.022 36 W CA -0.406 56.658 57.345 -0.469 0.000 1.324 36 W CB 1.469 30.148 29.460 -1.301 0.000 1.227 36 W HN 0.321 nan 8.180 nan 0.000 0.409 37 S N 1.437 117.200 115.700 0.104 0.000 2.648 37 S HA 0.614 5.084 4.470 -0.000 0.000 0.305 37 S C -1.363 173.213 174.600 -0.040 0.000 1.094 37 S CA -0.808 57.521 58.200 0.216 0.000 0.983 37 S CB 1.544 64.988 63.200 0.406 0.000 1.101 37 S HN 0.380 nan 8.310 nan 0.000 0.514 38 W N 0.678 122.113 121.300 0.225 0.000 2.761 38 W HA 0.770 5.430 4.660 -0.000 0.000 0.340 38 W C -0.950 175.592 176.519 0.038 0.000 1.072 38 W CA -0.486 56.951 57.345 0.153 0.000 1.215 38 W CB 0.993 30.550 29.460 0.162 0.000 1.420 38 W HN 0.376 nan 8.180 nan 0.000 0.519 39 I N 2.289 123.078 120.570 0.364 0.000 2.827 39 I HA 0.490 4.660 4.170 -0.000 0.000 0.298 39 I C -0.508 175.805 176.117 0.326 0.000 1.235 39 I CA -1.176 60.281 61.300 0.261 0.000 1.021 39 I CB 2.210 40.288 38.000 0.130 0.000 1.259 39 I HN 0.422 nan 8.210 nan 0.000 0.427 40 R N 3.664 124.264 120.500 0.167 0.000 2.795 40 R HA 0.813 5.153 4.340 -0.000 0.000 0.275 40 R C -1.381 174.944 176.300 0.041 0.000 0.981 40 R CA -0.886 55.193 56.100 -0.035 0.000 0.917 40 R CB 2.173 32.190 30.300 -0.472 0.000 1.202 40 R HN 0.659 nan 8.270 nan 0.000 0.469 41 Q N 2.625 122.428 119.800 0.006 0.000 2.350 41 Q HA 0.405 4.744 4.340 -0.000 0.000 0.255 41 Q C -2.641 173.353 176.000 -0.010 0.000 0.951 41 Q CA -2.030 53.809 55.803 0.061 0.000 0.751 41 Q CB 2.502 31.356 28.738 0.193 0.000 1.296 41 Q HN 0.446 nan 8.270 nan 0.000 0.453 42 P HA 0.152 nan 4.420 nan 0.000 0.271 42 P C -2.529 174.787 177.300 0.027 0.000 1.216 42 P CA -1.047 62.052 63.100 -0.002 0.000 0.776 42 P CB 0.125 31.831 31.700 0.008 0.000 0.881 43 P HA -0.048 nan 4.420 nan 0.000 0.255 43 P C 0.947 178.275 177.300 0.047 0.000 1.161 43 P CA 1.762 64.888 63.100 0.044 0.000 0.768 43 P CB -0.387 31.345 31.700 0.054 0.000 0.746 44 G N 2.048 110.875 108.800 0.045 0.000 2.176 44 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 44 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 44 G C 0.156 175.080 174.900 0.040 0.000 1.024 44 G CA 0.217 45.343 45.100 0.043 0.000 0.755 44 G HN 0.537 nan 8.290 nan 0.000 0.507 45 K N -1.298 119.126 120.400 0.041 0.000 2.047 45 K HA 0.717 5.037 4.320 -0.000 0.000 0.244 45 K C 0.864 177.491 176.600 0.045 0.000 1.048 45 K CA -0.563 55.748 56.287 0.040 0.000 0.871 45 K CB 0.668 33.191 32.500 0.038 0.000 1.445 45 K HN 0.289 nan 8.250 nan 0.000 0.514 46 G N 0.383 109.211 108.800 0.048 0.000 2.557 46 G HA2 0.556 4.516 3.960 -0.000 0.000 0.302 46 G HA3 0.556 4.516 3.960 -0.000 0.000 0.302 46 G C -0.907 174.039 174.900 0.076 0.000 1.311 46 G CA -0.800 44.334 45.100 0.057 0.000 1.030 46 G HN 0.242 nan 8.290 nan 0.000 0.509 47 L N 0.164 121.443 121.223 0.094 0.000 2.289 47 L HA 0.454 4.794 4.340 -0.000 0.000 0.285 47 L C 0.180 177.144 176.870 0.156 0.000 1.049 47 L CA -0.402 54.518 54.840 0.133 0.000 0.804 47 L CB 1.653 43.802 42.059 0.150 0.000 1.195 47 L HN 0.626 nan 8.230 nan 0.000 0.428 48 E N 2.840 123.138 120.200 0.164 0.000 2.210 48 E HA 0.157 4.507 4.350 -0.000 0.000 0.266 48 E C -1.603 175.153 176.600 0.260 0.000 0.883 48 E CA -0.845 55.671 56.400 0.193 0.000 0.761 48 E CB 1.366 31.141 29.700 0.126 0.000 1.156 48 E HN 0.509 nan 8.360 nan 0.000 0.412 49 W N 6.897 128.279 121.300 0.136 0.000 2.345 49 W HA 0.289 4.949 4.660 -0.000 0.000 0.308 49 W C -0.301 176.324 176.519 0.177 0.000 1.273 49 W CA -0.310 57.134 57.345 0.166 0.000 1.243 49 W CB 0.475 30.063 29.460 0.213 0.000 1.260 49 W HN 0.680 nan 8.180 nan 0.000 0.509 50 I N 4.737 125.089 120.570 -0.364 0.000 2.368 50 I HA 0.365 4.535 4.170 -0.000 0.000 0.238 50 I C 1.516 177.138 176.117 -0.824 0.000 1.076 50 I CA 1.060 62.125 61.300 -0.391 0.000 1.397 50 I CB -0.613 37.350 38.000 -0.062 0.000 1.141 50 I HN 0.566 nan 8.210 nan 0.000 0.430 51 G N -1.002 107.301 108.800 -0.829 0.000 2.342 51 G HA2 0.408 4.368 3.960 -0.000 0.000 0.297 51 G HA3 0.408 4.368 3.960 -0.000 0.000 0.297 51 G C -2.051 172.887 174.900 0.063 0.000 1.313 51 G CA -0.502 44.186 45.100 -0.686 0.000 0.830 51 G HN 0.198 nan 8.290 nan 0.000 0.506 52 Y N -1.141 119.274 120.300 0.191 0.000 2.576 52 Y HA 0.872 5.422 4.550 -0.000 0.000 0.346 52 Y C -0.903 175.111 175.900 0.190 0.000 1.018 52 Y CA -1.525 56.714 58.100 0.232 0.000 1.050 52 Y CB 2.132 40.696 38.460 0.174 0.000 1.280 52 Y HN 0.681 nan 8.280 nan 0.000 0.474 53 I N 2.794 123.683 120.570 0.531 0.000 2.646 53 I HA 0.496 4.666 4.170 -0.000 0.000 0.299 53 I C -1.882 174.628 176.117 0.655 0.000 1.036 53 I CA -1.134 60.456 61.300 0.483 0.000 1.074 53 I CB 2.032 40.254 38.000 0.371 0.000 1.258 53 I HN 0.820 nan 8.210 nan 0.000 0.430 54 Y N 5.657 126.223 120.300 0.443 0.000 2.499 54 Y HA 0.230 4.780 4.550 -0.000 0.000 0.347 54 Y C 0.234 176.379 175.900 0.409 0.000 0.987 54 Y CA -1.069 57.313 58.100 0.469 0.000 1.044 54 Y CB 1.211 39.977 38.460 0.510 0.000 1.245 54 Y HN 0.589 nan 8.280 nan 0.000 0.461 55 Y N 1.272 121.431 120.300 -0.235 0.000 2.384 55 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 55 Y C 1.808 177.614 175.900 -0.156 0.000 1.152 55 Y CA 1.481 59.473 58.100 -0.181 0.000 1.258 55 Y CB -1.243 37.089 38.460 -0.214 0.000 0.979 55 Y HN 0.431 nan 8.280 nan 0.000 0.549 56 S N -0.801 114.610 115.700 -0.483 0.000 2.515 56 S HA 0.238 4.708 4.470 -0.000 0.000 0.231 56 S C 1.912 176.478 174.600 -0.056 0.000 0.987 56 S CA 0.676 58.678 58.200 -0.330 0.000 0.936 56 S CB -0.734 62.415 63.200 -0.085 0.000 0.766 56 S HN 1.176 nan 8.310 nan 0.000 0.528 57 G N 0.274 109.114 108.800 0.067 0.000 2.213 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 57 G C 0.145 175.126 174.900 0.135 0.000 0.992 57 G CA -0.032 45.127 45.100 0.098 0.000 0.632 57 G HN 0.672 nan 8.290 nan 0.000 0.511 58 S N 1.249 117.067 115.700 0.197 0.000 2.572 58 S HA 0.587 5.057 4.470 -0.000 0.000 0.279 58 S C 0.607 175.281 174.600 0.123 0.000 1.341 58 S CA 0.711 59.009 58.200 0.163 0.000 1.043 58 S CB 1.457 64.804 63.200 0.244 0.000 0.887 58 S HN 1.347 nan 8.310 nan 0.000 0.516 59 T N -0.912 113.572 114.554 -0.118 0.000 2.864 59 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 59 T C -1.593 172.653 174.700 -0.757 0.000 1.082 59 T CA -0.899 60.941 62.100 -0.433 0.000 1.009 59 T CB 1.994 70.515 68.868 -0.578 0.000 1.234 59 T HN 0.429 nan 8.240 nan 0.000 0.526 60 D N -0.593 119.137 120.400 -1.117 0.000 2.990 60 D HA 0.457 5.096 4.640 -0.000 0.000 0.227 60 D C -1.844 174.073 176.300 -0.639 0.000 1.249 60 D CA -0.387 53.128 54.000 -0.807 0.000 0.891 60 D CB 1.481 41.883 40.800 -0.664 0.000 1.647 60 D HN 0.670 nan 8.370 nan 0.000 0.530 61 Y N 1.045 121.256 120.300 -0.148 0.000 2.462 61 Y HA 0.344 4.894 4.550 -0.000 0.000 0.346 61 Y C 0.691 176.526 175.900 -0.109 0.000 0.976 61 Y CA -1.317 56.648 58.100 -0.226 0.000 1.044 61 Y CB 1.682 40.053 38.460 -0.148 0.000 1.230 61 Y HN 0.243 nan 8.280 nan 0.000 0.455 62 N N 3.950 122.619 118.700 -0.051 0.000 2.434 62 N HA 0.024 4.763 4.740 -0.000 0.000 0.268 62 N C -1.860 173.717 175.510 0.111 0.000 1.256 62 N CA -1.075 52.048 53.050 0.121 0.000 0.914 62 N CB 0.796 39.324 38.487 0.069 0.000 1.088 62 N HN 0.351 nan 8.380 nan 0.000 0.478 63 P HA -0.220 nan 4.420 nan 0.000 0.218 63 P C 1.111 178.452 177.300 0.069 0.000 1.146 63 P CA 1.057 64.213 63.100 0.093 0.000 0.820 63 P CB 0.088 31.844 31.700 0.094 0.000 0.778 64 S N -1.312 114.435 115.700 0.079 0.000 2.469 64 S HA -0.105 4.365 4.470 -0.000 0.000 0.238 64 S C 1.570 176.190 174.600 0.034 0.000 0.998 64 S CA 0.941 59.177 58.200 0.061 0.000 0.957 64 S CB -1.378 61.869 63.200 0.079 0.000 0.764 64 S HN 0.124 nan 8.310 nan 0.000 0.514 65 L N -0.106 121.128 121.223 0.019 0.000 2.592 65 L HA 0.353 4.693 4.340 -0.000 0.000 0.227 65 L C 0.648 177.505 176.870 -0.022 0.000 1.127 65 L CA -0.109 54.722 54.840 -0.014 0.000 0.884 65 L CB -0.308 41.718 42.059 -0.054 0.000 1.065 65 L HN 0.109 nan 8.230 nan 0.000 0.457 66 K N -0.090 120.309 120.400 -0.001 0.000 3.071 66 K HA -0.247 4.073 4.320 -0.000 0.000 0.265 66 K C 0.656 177.247 176.600 -0.014 0.000 1.060 66 K CA 0.699 56.985 56.287 -0.001 0.000 0.767 66 K CB -1.771 30.729 32.500 -0.001 0.000 1.241 66 K HN 0.258 nan 8.250 nan 0.000 0.486 67 S N -2.411 113.277 115.700 -0.021 0.000 3.382 67 S HA -0.253 4.217 4.470 -0.000 0.000 0.293 67 S C 0.866 175.419 174.600 -0.077 0.000 1.262 67 S CA 1.394 59.573 58.200 -0.035 0.000 0.969 67 S CB -0.756 62.440 63.200 -0.005 0.000 1.136 67 S HN 0.549 nan 8.310 nan 0.000 0.635 68 R N -0.090 120.352 120.500 -0.097 0.000 2.310 68 R HA 0.265 4.605 4.340 -0.000 0.000 0.202 68 R C 0.525 176.720 176.300 -0.175 0.000 0.933 68 R CA 0.510 56.544 56.100 -0.109 0.000 1.054 68 R CB 0.459 30.710 30.300 -0.081 0.000 0.985 68 R HN 0.346 nan 8.270 nan 0.000 0.489 69 V N 1.079 120.829 119.914 -0.273 0.000 2.604 69 V HA 0.476 4.595 4.120 -0.000 0.000 0.305 69 V C -0.724 174.995 176.094 -0.626 0.000 1.043 69 V CA -0.331 61.718 62.300 -0.418 0.000 0.888 69 V CB 2.057 33.609 31.823 -0.452 0.000 0.995 69 V HN 0.293 nan 8.190 nan 0.000 0.429 70 T N 3.946 118.217 114.554 -0.471 0.000 2.900 70 T HA 0.727 5.077 4.350 -0.000 0.000 0.303 70 T C -0.788 173.834 174.700 -0.131 0.000 1.142 70 T CA -0.748 61.151 62.100 -0.336 0.000 1.007 70 T CB 1.800 70.604 68.868 -0.107 0.000 1.156 70 T HN 0.629 nan 8.240 nan 0.000 0.490 71 M N 2.001 121.674 119.600 0.121 0.000 2.662 71 M HA 0.744 5.224 4.480 -0.000 0.000 0.310 71 M C -0.461 175.983 176.300 0.241 0.000 1.204 71 M CA -0.480 54.964 55.300 0.240 0.000 0.891 71 M CB 2.555 35.420 32.600 0.441 0.000 1.732 71 M HN 1.076 nan 8.290 nan 0.000 0.467 72 S N 0.304 116.162 115.700 0.264 0.000 2.638 72 S HA 0.872 5.342 4.470 -0.000 0.000 0.274 72 S C -1.486 173.277 174.600 0.271 0.000 1.157 72 S CA -0.889 57.443 58.200 0.221 0.000 0.826 72 S CB 1.772 65.055 63.200 0.139 0.000 1.139 72 S HN 0.446 nan 8.310 nan 0.000 0.474 73 V N 1.440 121.477 119.914 0.206 0.000 2.656 73 V HA 0.613 4.733 4.120 -0.000 0.000 0.307 73 V C -1.353 174.813 176.094 0.119 0.000 1.051 73 V CA -0.444 61.971 62.300 0.191 0.000 0.893 73 V CB 1.873 33.800 31.823 0.173 0.000 0.999 73 V HN 1.039 nan 8.190 nan 0.000 0.426 74 D N 2.632 123.088 120.400 0.094 0.000 2.412 74 D HA 0.164 4.804 4.640 -0.000 0.000 0.276 74 D C 1.363 177.682 176.300 0.032 0.000 1.196 74 D CA 0.192 54.224 54.000 0.053 0.000 0.905 74 D CB 1.463 42.286 40.800 0.039 0.000 1.081 74 D HN 0.665 nan 8.370 nan 0.000 0.502 75 T N -0.652 113.923 114.554 0.035 0.000 2.869 75 T HA -0.233 4.117 4.350 -0.000 0.000 0.270 75 T C 1.776 176.482 174.700 0.011 0.000 1.082 75 T CA 1.739 63.853 62.100 0.023 0.000 1.123 75 T CB -0.203 68.690 68.868 0.042 0.000 0.856 75 T HN 0.224 nan 8.240 nan 0.000 0.499 76 S N 1.483 117.190 115.700 0.012 0.000 2.387 76 S HA 0.047 4.517 4.470 -0.000 0.000 0.226 76 S C 1.883 176.480 174.600 -0.004 0.000 1.026 76 S CA 0.333 58.536 58.200 0.006 0.000 0.972 76 S CB -0.332 62.873 63.200 0.008 0.000 0.814 76 S HN 0.613 nan 8.310 nan 0.000 0.477 77 K N 0.796 121.192 120.400 -0.007 0.000 2.387 77 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 77 K C -0.068 176.512 176.600 -0.034 0.000 1.022 77 K CA 0.012 56.289 56.287 -0.017 0.000 1.128 77 K CB -0.149 32.342 32.500 -0.015 0.000 0.853 77 K HN 0.344 nan 8.250 nan 0.000 0.523 78 N N 2.819 121.496 118.700 -0.039 0.000 2.705 78 N HA -0.206 4.534 4.740 -0.000 0.000 0.255 78 N C -1.394 174.056 175.510 -0.099 0.000 1.008 78 N CA 0.874 53.878 53.050 -0.077 0.000 0.742 78 N CB -0.614 37.825 38.487 -0.081 0.000 0.906 78 N HN 0.332 nan 8.380 nan 0.000 0.541 79 Q N -0.015 119.751 119.800 -0.057 0.000 2.423 79 Q HA 0.656 4.995 4.340 -0.000 0.000 0.278 79 Q C -0.852 175.190 176.000 0.070 0.000 1.097 79 Q CA -0.945 54.826 55.803 -0.053 0.000 0.809 79 Q CB 1.754 30.465 28.738 -0.045 0.000 1.391 79 Q HN 0.316 nan 8.270 nan 0.000 0.428 80 F N -1.878 118.055 119.950 -0.028 0.000 2.601 80 F HA 0.824 5.351 4.527 -0.000 0.000 0.309 80 F C -0.960 175.005 175.800 0.276 0.000 1.089 80 F CA -0.692 57.364 58.000 0.094 0.000 0.940 80 F CB 1.734 40.782 39.000 0.079 0.000 1.273 80 F HN 0.299 nan 8.300 nan 0.000 0.450 81 S N 2.298 118.231 115.700 0.388 0.000 2.638 81 S HA 0.825 5.295 4.470 -0.000 0.000 0.302 81 S C -1.706 172.996 174.600 0.170 0.000 1.096 81 S CA -0.690 57.649 58.200 0.231 0.000 0.953 81 S CB 1.985 65.234 63.200 0.082 0.000 1.107 81 S HN 0.831 nan 8.310 nan 0.000 0.503 82 L N 1.421 122.497 121.223 -0.245 0.000 2.386 82 L HA 0.840 5.180 4.340 -0.000 0.000 0.271 82 L C -0.684 175.949 176.870 -0.396 0.000 0.993 82 L CA -0.230 54.289 54.840 -0.535 0.000 0.819 82 L CB 1.071 42.280 42.059 -1.418 0.000 1.294 82 L HN 0.703 nan 8.230 nan 0.000 0.414 83 K N 4.026 124.241 120.400 -0.308 0.000 2.471 83 K HA 0.806 5.126 4.320 -0.000 0.000 0.252 83 K C -1.727 174.725 176.600 -0.248 0.000 0.938 83 K CA -0.251 55.887 56.287 -0.250 0.000 0.796 83 K CB 1.643 34.045 32.500 -0.163 0.000 1.161 83 K HN 0.550 nan 8.250 nan 0.000 0.425 84 V N 3.080 122.855 119.914 -0.231 0.000 2.376 84 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 84 V C -0.157 175.858 176.094 -0.131 0.000 1.015 84 V CA -1.196 60.997 62.300 -0.180 0.000 0.834 84 V CB 0.550 32.278 31.823 -0.159 0.000 1.001 84 V HN 1.040 nan 8.190 nan 0.000 0.428 85 N N 1.806 120.441 118.700 -0.109 0.000 2.458 85 N HA 0.427 5.167 4.740 -0.000 0.000 0.271 85 N C 0.189 175.663 175.510 -0.060 0.000 1.210 85 N CA -0.213 52.789 53.050 -0.080 0.000 0.978 85 N CB 0.942 39.387 38.487 -0.071 0.000 1.206 85 N HN 0.502 nan 8.380 nan 0.000 0.536 86 S N -2.070 113.602 115.700 -0.047 0.000 3.550 86 S HA -0.126 4.344 4.470 -0.000 0.000 0.372 86 S C 0.218 174.801 174.600 -0.027 0.000 0.966 86 S CA 0.518 58.698 58.200 -0.033 0.000 1.229 86 S CB -2.628 60.554 63.200 -0.029 0.000 0.917 86 S HN 0.900 nan 8.310 nan 0.000 0.496 87 V N -0.875 119.023 119.914 -0.027 0.000 2.953 87 V HA 0.912 5.032 4.120 -0.000 0.000 0.304 87 V C 0.583 176.674 176.094 -0.004 0.000 1.073 87 V CA 0.205 62.497 62.300 -0.013 0.000 1.064 87 V CB 1.690 33.505 31.823 -0.013 0.000 1.047 87 V HN 0.868 nan 8.190 nan 0.000 0.478 88 T N -0.798 113.761 114.554 0.008 0.000 2.812 88 T HA 0.718 5.068 4.350 -0.000 0.000 0.294 88 T C 1.048 175.762 174.700 0.024 0.000 1.159 88 T CA -0.175 61.930 62.100 0.009 0.000 1.008 88 T CB 1.311 70.182 68.868 0.004 0.000 1.289 88 T HN 1.562 nan 8.240 nan 0.000 0.514 89 A N 0.609 123.442 122.820 0.021 0.000 1.971 89 A HA 0.017 4.337 4.320 -0.000 0.000 0.222 89 A C 2.504 180.112 177.584 0.041 0.000 1.182 89 A CA 2.720 54.777 52.037 0.033 0.000 0.649 89 A CB -1.647 17.364 19.000 0.019 0.000 0.818 89 A HN 1.576 nan 8.150 nan 0.000 0.458 90 A N -0.971 121.867 122.820 0.031 0.000 2.178 90 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 90 A C 1.382 178.990 177.584 0.040 0.000 1.157 90 A CA 1.534 53.589 52.037 0.031 0.000 0.689 90 A CB -0.301 18.713 19.000 0.023 0.000 0.787 90 A HN 0.509 nan 8.150 nan 0.000 0.465 91 D N -0.579 119.856 120.400 0.058 0.000 2.340 91 D HA 0.052 4.691 4.640 -0.000 0.000 0.217 91 D C -0.154 176.237 176.300 0.151 0.000 1.081 91 D CA 0.306 54.365 54.000 0.098 0.000 0.842 91 D CB 0.122 40.981 40.800 0.098 0.000 0.934 91 D HN 0.157 nan 8.370 nan 0.000 0.511 92 T N 1.504 116.121 114.554 0.106 0.000 2.799 92 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 92 T C 0.124 174.864 174.700 0.067 0.000 0.947 92 T CA 0.037 62.208 62.100 0.119 0.000 1.141 92 T CB 0.930 69.862 68.868 0.106 0.000 0.891 92 T HN 0.149 nan 8.240 nan 0.000 0.533 93 A N 3.154 126.019 122.820 0.075 0.000 2.549 93 A HA 0.570 4.890 4.320 -0.000 0.000 0.291 93 A C -1.111 176.442 177.584 -0.051 0.000 1.034 93 A CA -0.804 51.182 52.037 -0.085 0.000 0.655 93 A CB 0.750 19.530 19.000 -0.366 0.000 1.299 93 A HN 0.554 nan 8.150 nan 0.000 0.427 94 V N 1.404 121.251 119.914 -0.112 0.000 2.461 94 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 94 V C -0.917 175.025 176.094 -0.253 0.000 1.047 94 V CA 0.149 62.373 62.300 -0.126 0.000 0.955 94 V CB 0.264 31.990 31.823 -0.162 0.000 0.988 94 V HN 0.643 nan 8.190 nan 0.000 0.471 95 Y N 4.263 124.468 120.300 -0.158 0.000 2.360 95 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 95 Y C -0.346 175.546 175.900 -0.013 0.000 1.039 95 Y CA -0.627 57.475 58.100 0.002 0.000 1.109 95 Y CB 1.355 39.848 38.460 0.055 0.000 1.201 95 Y HN 0.526 nan 8.280 nan 0.000 0.458 96 Y N 1.678 122.262 120.300 0.473 0.000 2.376 96 Y HA 0.476 5.026 4.550 -0.000 0.000 0.340 96 Y C 0.030 176.032 175.900 0.170 0.000 0.965 96 Y CA -1.345 56.966 58.100 0.351 0.000 1.078 96 Y CB 1.289 39.977 38.460 0.380 0.000 1.193 96 Y HN 0.726 nan 8.280 nan 0.000 0.452 97 c N 1.125 119.713 118.600 -0.021 0.000 2.466 97 c HA 0.977 5.547 4.570 -0.000 0.000 0.379 97 c C 0.186 174.171 174.090 -0.176 0.000 1.251 97 c CA -0.612 55.430 56.329 -0.478 0.000 2.263 97 c CB -0.126 41.857 42.510 -0.879 0.000 2.511 97 c HN 0.976 nan 8.230 nan 0.000 0.573 98 A N 2.706 125.413 122.820 -0.189 0.000 2.549 98 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 98 A C -0.724 176.844 177.584 -0.026 0.000 1.061 98 A CA -0.659 51.195 52.037 -0.304 0.000 0.690 98 A CB 1.110 19.543 19.000 -0.946 0.000 1.287 98 A HN 1.000 nan 8.150 nan 0.000 0.402 99 R N 1.510 122.000 120.500 -0.016 0.000 2.265 99 R HA 0.579 4.919 4.340 -0.000 0.000 0.319 99 R C -1.347 174.918 176.300 -0.059 0.000 1.006 99 R CA -0.281 55.753 56.100 -0.111 0.000 0.880 99 R CB 1.038 31.269 30.300 -0.115 0.000 1.077 99 R HN 0.504 nan 8.270 nan 0.000 0.454 100 V N 3.369 123.210 119.914 -0.121 0.000 2.407 100 V HA 0.122 4.242 4.120 -0.000 0.000 0.278 100 V C 0.266 176.273 176.094 -0.144 0.000 1.037 100 V CA -0.316 61.908 62.300 -0.127 0.000 0.900 100 V CB 1.559 33.317 31.823 -0.108 0.000 0.983 100 V HN 0.767 nan 8.190 nan 0.000 0.459 101 S N 5.255 120.910 115.700 -0.076 0.000 2.642 101 S HA 0.325 4.795 4.470 -0.000 0.000 0.309 101 S C 1.232 175.688 174.600 -0.241 0.000 1.125 101 S CA -0.556 57.623 58.200 -0.036 0.000 1.055 101 S CB -0.313 62.939 63.200 0.088 0.000 1.157 101 S HN 0.552 nan 8.310 nan 0.000 0.513 102 I N 3.372 123.661 120.570 -0.468 0.000 2.113 102 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 102 I C 0.997 176.719 176.117 -0.658 0.000 1.064 102 I CA 1.722 62.596 61.300 -0.711 0.000 1.320 102 I CB -0.253 37.087 38.000 -1.101 0.000 1.028 102 I HN 0.613 nan 8.210 nan 0.000 0.406 103 F N 0.352 120.144 119.950 -0.264 0.000 2.664 103 F HA 0.265 4.792 4.527 -0.000 0.000 0.301 103 F C 1.307 177.028 175.800 -0.133 0.000 1.126 103 F CA 0.027 57.915 58.000 -0.186 0.000 1.373 103 F CB -0.341 38.548 39.000 -0.185 0.000 1.042 103 F HN -0.045 nan 8.300 nan 0.000 0.535 104 G N -0.073 108.710 108.800 -0.029 0.000 3.407 104 G HA2 0.250 4.210 3.960 -0.000 0.000 0.187 104 G HA3 0.250 4.210 3.960 -0.000 0.000 0.187 104 G C 1.047 175.923 174.900 -0.039 0.000 1.262 104 G CA 0.265 45.361 45.100 -0.007 0.000 0.808 104 G HN -0.023 nan 8.290 nan 0.000 0.687 105 V N -1.336 118.558 119.914 -0.033 0.000 2.759 105 V HA 0.299 4.418 4.120 -0.000 0.000 0.256 105 V C 2.041 178.081 176.094 -0.089 0.000 1.080 105 V CA 1.704 63.975 62.300 -0.048 0.000 1.101 105 V CB -0.797 31.008 31.823 -0.031 0.000 0.698 105 V HN 2.224 nan 8.190 nan 0.000 0.477 106 G N -0.510 108.215 108.800 -0.125 0.000 2.179 106 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 106 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 106 G C 0.288 175.046 174.900 -0.237 0.000 0.977 106 G CA 0.857 45.845 45.100 -0.186 0.000 0.641 106 G HN 1.148 nan 8.290 nan 0.000 0.533 107 T N -1.199 113.221 114.554 -0.223 0.000 2.831 107 T HA 0.650 5.000 4.350 -0.000 0.000 0.287 107 T C -0.409 174.128 174.700 -0.271 0.000 1.070 107 T CA -0.747 61.143 62.100 -0.350 0.000 1.010 107 T CB 0.607 69.345 68.868 -0.217 0.000 1.264 107 T HN 0.450 nan 8.240 nan 0.000 0.532 108 F N 3.006 122.942 119.950 -0.023 0.000 2.602 108 F HA 0.204 4.731 4.527 -0.000 0.000 0.385 108 F C 1.457 177.276 175.800 0.031 0.000 1.063 108 F CA -0.137 57.806 58.000 -0.095 0.000 1.233 108 F CB 0.273 39.150 39.000 -0.205 0.000 1.067 108 F HN 0.658 nan 8.300 nan 0.000 0.564 109 D N 1.121 121.599 120.400 0.131 0.000 3.208 109 D HA 0.016 4.655 4.640 -0.000 0.000 0.281 109 D C -0.391 175.950 176.300 0.069 0.000 1.328 109 D CA 0.270 54.322 54.000 0.087 0.000 1.102 109 D CB -0.608 40.169 40.800 -0.038 0.000 1.267 109 D HN 0.331 nan 8.370 nan 0.000 0.405 110 Y N -0.178 120.200 120.300 0.130 0.000 2.327 110 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 110 Y C -0.374 175.606 175.900 0.133 0.000 1.035 110 Y CA -0.769 57.437 58.100 0.175 0.000 1.165 110 Y CB 0.834 39.360 38.460 0.110 0.000 1.181 110 Y HN -0.046 nan 8.280 nan 0.000 0.494 111 W N 1.466 122.878 121.300 0.188 0.000 2.627 111 W HA 0.628 5.288 4.660 -0.000 0.000 0.339 111 W C 0.496 177.115 176.519 0.168 0.000 1.058 111 W CA -1.043 56.379 57.345 0.129 0.000 1.223 111 W CB 1.289 30.756 29.460 0.010 0.000 1.389 111 W HN 0.688 nan 8.180 nan 0.000 0.541 112 G N 0.691 109.723 108.800 0.386 0.000 2.683 112 G HA2 0.002 3.962 3.960 -0.000 0.000 0.260 112 G HA3 0.002 3.962 3.960 -0.000 0.000 0.260 112 G C 0.481 175.628 174.900 0.411 0.000 1.238 112 G CA -0.309 44.982 45.100 0.319 0.000 0.934 112 G HN 0.603 nan 8.290 nan 0.000 0.534 113 Q N -0.593 119.377 119.800 0.283 0.000 2.269 113 Q HA 0.235 4.575 4.340 -0.000 0.000 0.201 113 Q C 0.993 177.145 176.000 0.254 0.000 0.946 113 Q CA 0.957 56.908 55.803 0.247 0.000 0.877 113 Q CB -0.124 28.699 28.738 0.141 0.000 0.963 113 Q HN 1.289 nan 8.270 nan 0.000 0.472 114 G N 0.375 109.260 108.800 0.142 0.000 2.907 114 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 114 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 114 G C -0.852 173.988 174.900 -0.100 0.000 1.115 114 G CA -0.069 44.889 45.100 -0.236 0.000 0.760 114 G HN 0.166 nan 8.290 nan 0.000 0.620 115 T N 1.031 115.522 114.554 -0.105 0.000 2.993 115 T HA 0.587 4.937 4.350 -0.000 0.000 0.312 115 T C -0.648 174.067 174.700 0.025 0.000 1.115 115 T CA -0.397 61.694 62.100 -0.015 0.000 1.027 115 T CB 1.324 70.203 68.868 0.019 0.000 1.116 115 T HN 1.521 nan 8.240 nan 0.000 0.464 116 L N 5.975 127.209 121.223 0.019 0.000 2.292 116 L HA 0.793 5.133 4.340 -0.000 0.000 0.284 116 L C -1.040 175.870 176.870 0.066 0.000 1.065 116 L CA -0.160 54.711 54.840 0.052 0.000 0.806 116 L CB 1.164 43.231 42.059 0.014 0.000 1.175 116 L HN 0.467 nan 8.230 nan 0.000 0.431 117 V N 3.802 123.800 119.914 0.140 0.000 2.444 117 V HA 0.482 4.602 4.120 -0.000 0.000 0.294 117 V C -0.073 176.093 176.094 0.119 0.000 1.022 117 V CA -0.547 61.805 62.300 0.087 0.000 0.850 117 V CB 1.599 33.416 31.823 -0.010 0.000 0.992 117 V HN 0.822 nan 8.190 nan 0.000 0.426 118 T N 4.331 118.939 114.554 0.090 0.000 2.771 118 T HA 0.519 4.869 4.350 -0.000 0.000 0.281 118 T C -0.214 174.567 174.700 0.135 0.000 0.982 118 T CA -0.353 61.825 62.100 0.130 0.000 0.978 118 T CB 1.581 70.537 68.868 0.147 0.000 0.930 118 T HN 0.358 nan 8.240 nan 0.000 0.447 119 V N 3.748 123.740 119.914 0.130 0.000 2.333 119 V HA 0.745 4.865 4.120 -0.000 0.000 0.274 119 V C 0.110 176.261 176.094 0.095 0.000 1.028 119 V CA -0.322 62.035 62.300 0.095 0.000 0.851 119 V CB 0.798 32.659 31.823 0.064 0.000 1.000 119 V HN 1.002 nan 8.190 nan 0.000 0.456 120 S N 3.137 118.892 115.700 0.091 0.000 2.578 120 S HA 0.344 4.814 4.470 -0.000 0.000 0.272 120 S C 0.383 174.971 174.600 -0.021 0.000 1.145 120 S CA 0.116 58.329 58.200 0.021 0.000 0.835 120 S CB 1.932 65.150 63.200 0.031 0.000 1.104 120 S HN 0.919 nan 8.310 nan 0.000 0.458 121 S N 1.467 117.102 115.700 -0.109 0.000 2.557 121 S HA 0.561 5.031 4.470 -0.000 0.000 0.223 121 S C 0.802 175.292 174.600 -0.182 0.000 0.969 121 S CA 0.156 58.294 58.200 -0.104 0.000 0.927 121 S CB -0.140 63.008 63.200 -0.086 0.000 0.806 121 S HN 1.313 nan 8.310 nan 0.000 0.489 122 A N 1.607 124.190 122.820 -0.397 0.000 2.407 122 A HA 0.617 4.937 4.320 -0.000 0.000 0.248 122 A C 0.474 177.891 177.584 -0.279 0.000 1.082 122 A CA -0.313 51.379 52.037 -0.575 0.000 0.785 122 A CB 0.225 18.428 19.000 -1.329 0.000 1.020 122 A HN 0.371 nan 8.150 nan 0.000 0.489 123 S N 0.452 116.083 115.700 -0.116 0.000 2.586 123 S HA 0.440 4.910 4.470 -0.000 0.000 0.274 123 S C 0.661 175.412 174.600 0.252 0.000 1.281 123 S CA -0.023 58.222 58.200 0.075 0.000 1.035 123 S CB 0.751 63.974 63.200 0.038 0.000 0.962 123 S HN 0.984 nan 8.310 nan 0.000 0.512 124 T N 1.219 115.958 114.554 0.309 0.000 2.908 124 T HA 0.243 4.593 4.350 -0.000 0.000 0.301 124 T C -0.356 174.494 174.700 0.249 0.000 1.019 124 T CA -0.220 62.081 62.100 0.335 0.000 1.152 124 T CB -0.016 68.980 68.868 0.213 0.000 0.966 124 T HN 0.544 nan 8.240 nan 0.000 0.540 125 K N 1.823 122.393 120.400 0.283 0.000 2.501 125 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 125 K C 0.173 176.845 176.600 0.120 0.000 0.934 125 K CA -0.846 55.545 56.287 0.174 0.000 0.797 125 K CB 1.956 34.533 32.500 0.128 0.000 1.270 125 K HN 0.878 nan 8.250 nan 0.000 0.431 126 G N 3.494 112.330 108.800 0.058 0.000 2.467 126 G HA2 0.332 4.292 3.960 -0.000 0.000 0.257 126 G HA3 0.332 4.292 3.960 -0.000 0.000 0.257 126 G C -2.440 172.404 174.900 -0.094 0.000 1.227 126 G CA -0.934 44.131 45.100 -0.058 0.000 0.835 126 G HN 0.386 nan 8.290 nan 0.000 0.556 127 P HA 0.238 nan 4.420 nan 0.000 0.281 127 P C -0.163 177.046 177.300 -0.152 0.000 1.249 127 P CA -0.412 62.620 63.100 -0.114 0.000 0.810 127 P CB 1.513 33.084 31.700 -0.216 0.000 1.008 128 S N 0.392 115.974 115.700 -0.196 0.000 2.541 128 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 128 S C -0.206 174.077 174.600 -0.529 0.000 1.196 128 S CA -0.725 57.273 58.200 -0.336 0.000 1.062 128 S CB 0.783 63.766 63.200 -0.361 0.000 1.009 128 S HN 0.222 nan 8.310 nan 0.000 0.502 129 V N 4.184 123.816 119.914 -0.470 0.000 2.350 129 V HA 0.579 4.699 4.120 -0.000 0.000 0.285 129 V C -0.545 175.376 176.094 -0.288 0.000 1.014 129 V CA -0.684 61.398 62.300 -0.364 0.000 0.831 129 V CB -0.272 31.438 31.823 -0.188 0.000 1.000 129 V HN 0.911 nan 8.190 nan 0.000 0.433 130 F N 4.206 124.168 119.950 0.019 0.000 2.620 130 F HA 0.915 5.442 4.527 -0.000 0.000 0.320 130 F C -2.729 173.099 175.800 0.048 0.000 1.069 130 F CA -3.009 55.008 58.000 0.029 0.000 0.953 130 F CB 1.971 40.988 39.000 0.029 0.000 1.322 130 F HN 0.231 nan 8.300 nan 0.000 0.479 131 P HA 0.347 nan 4.420 nan 0.000 0.286 131 P C -1.196 176.193 177.300 0.149 0.000 1.261 131 P CA -0.430 62.791 63.100 0.201 0.000 0.821 131 P CB 1.988 33.781 31.700 0.156 0.000 1.013 132 L N 1.769 123.084 121.223 0.154 0.000 2.272 132 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 132 L C 0.734 177.655 176.870 0.084 0.000 1.045 132 L CA -0.826 54.075 54.840 0.102 0.000 0.842 132 L CB 0.749 42.878 42.059 0.117 0.000 1.224 132 L HN 0.358 nan 8.230 nan 0.000 0.430 133 A N 5.916 128.769 122.820 0.056 0.000 2.366 133 A HA 0.623 4.942 4.320 -0.000 0.000 0.272 133 A C -2.054 175.544 177.584 0.024 0.000 1.135 133 A CA -1.119 50.946 52.037 0.047 0.000 0.804 133 A CB -0.206 18.819 19.000 0.040 0.000 1.064 133 A HN 0.450 nan 8.150 nan 0.000 0.499 134 P HA 0.220 nan 4.420 nan 0.000 0.271 134 P C 0.119 177.421 177.300 0.004 0.000 1.218 134 P CA -0.027 63.068 63.100 -0.008 0.000 0.780 134 P CB 1.721 33.403 31.700 -0.031 0.000 0.901 135 S N -0.139 115.560 115.700 -0.001 0.000 2.684 135 S HA 0.325 4.795 4.470 -0.000 0.000 0.268 135 S C 1.013 175.614 174.600 0.002 0.000 1.075 135 S CA 0.721 58.923 58.200 0.003 0.000 1.184 135 S CB -0.589 62.612 63.200 0.002 0.000 1.129 135 S HN 0.945 nan 8.310 nan 0.000 0.630 143 T N 0.078 114.625 114.554 -0.012 0.000 3.509 143 T HA 0.695 5.045 4.350 -0.000 0.000 0.330 143 T C 0.016 174.697 174.700 -0.032 0.000 0.851 143 T CA 0.660 62.747 62.100 -0.022 0.000 1.057 143 T CB 0.234 69.091 68.868 -0.018 0.000 1.023 143 T HN 1.563 nan 8.240 nan 0.000 0.470 144 A N 3.188 125.979 122.820 -0.049 0.000 2.294 144 A HA 1.015 5.335 4.320 -0.000 0.000 0.330 144 A C 0.251 177.773 177.584 -0.103 0.000 1.133 144 A CA -0.475 51.525 52.037 -0.063 0.000 0.836 144 A CB 1.162 20.126 19.000 -0.059 0.000 1.190 144 A HN 1.304 nan 8.150 nan 0.000 0.492 145 A N 0.428 123.192 122.820 -0.093 0.000 2.374 145 A HA 0.821 5.140 4.320 -0.000 0.000 0.317 145 A C -0.599 176.911 177.584 -0.123 0.000 1.094 145 A CA -0.444 51.523 52.037 -0.116 0.000 0.765 145 A CB 0.744 19.711 19.000 -0.054 0.000 1.268 145 A HN 1.934 nan 8.150 nan 0.000 0.438 146 L N -1.020 120.097 121.223 -0.177 0.000 2.568 146 L HA 1.065 5.405 4.340 -0.000 0.000 0.257 146 L C -0.124 176.700 176.870 -0.076 0.000 1.024 146 L CA -0.422 54.345 54.840 -0.121 0.000 0.854 146 L CB 1.716 43.667 42.059 -0.179 0.000 1.460 146 L HN 1.311 nan 8.230 nan 0.000 0.409 147 G N -0.899 107.980 108.800 0.131 0.000 2.489 147 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 147 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 147 G C -2.105 173.056 174.900 0.436 0.000 1.311 147 G CA -0.533 44.778 45.100 0.352 0.000 0.813 147 G HN 0.765 nan 8.290 nan 0.000 0.480 148 c N -0.097 118.756 118.600 0.421 0.000 2.369 148 c HA 0.674 5.244 4.570 -0.000 0.000 0.322 148 c C -0.274 173.950 174.090 0.224 0.000 1.258 148 c CA -0.549 55.928 56.329 0.246 0.000 1.487 148 c CB 0.433 42.984 42.510 0.068 0.000 2.165 148 c HN 0.728 nan 8.230 nan 0.000 0.483 149 L N 5.453 126.823 121.223 0.245 0.000 2.265 149 L HA 0.622 4.962 4.340 -0.000 0.000 0.288 149 L C -0.463 176.509 176.870 0.169 0.000 1.058 149 L CA 0.343 55.341 54.840 0.264 0.000 0.809 149 L CB 0.994 43.282 42.059 0.381 0.000 1.179 149 L HN 0.515 nan 8.230 nan 0.000 0.429 150 V N 6.057 126.044 119.914 0.122 0.000 2.293 150 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 150 V C 0.172 176.361 176.094 0.159 0.000 1.021 150 V CA -0.681 61.636 62.300 0.029 0.000 0.815 150 V CB 0.683 32.477 31.823 -0.050 0.000 1.025 150 V HN 0.697 nan 8.190 nan 0.000 0.448 151 K N 2.213 122.667 120.400 0.089 0.000 2.267 151 K HA 0.423 4.743 4.320 -0.000 0.000 0.246 151 K C -0.594 176.096 176.600 0.149 0.000 0.954 151 K CA -0.643 55.743 56.287 0.165 0.000 0.824 151 K CB 1.368 33.984 32.500 0.192 0.000 1.167 151 K HN 0.647 nan 8.250 nan 0.000 0.431 152 D N 1.613 122.092 120.400 0.131 0.000 2.697 152 D HA -0.227 4.413 4.640 -0.000 0.000 0.238 152 D C -0.968 175.400 176.300 0.113 0.000 1.152 152 D CA 1.147 55.189 54.000 0.071 0.000 0.666 152 D CB -1.557 39.272 40.800 0.047 0.000 1.037 152 D HN 0.435 nan 8.370 nan 0.000 0.423 153 Y N -1.483 118.841 120.300 0.041 0.000 2.549 153 Y HA 0.790 5.340 4.550 -0.000 0.000 0.339 153 Y C -0.886 175.176 175.900 0.270 0.000 1.053 153 Y CA -1.824 56.278 58.100 0.004 0.000 1.105 153 Y CB 1.526 39.836 38.460 -0.249 0.000 1.258 153 Y HN -0.048 nan 8.280 nan 0.000 0.478 154 F N 3.744 123.797 119.950 0.172 0.000 2.635 154 F HA 0.651 5.178 4.527 -0.000 0.000 0.314 154 F C -3.023 172.973 175.800 0.327 0.000 1.119 154 F CA -2.100 56.042 58.000 0.238 0.000 1.000 154 F CB 2.311 41.375 39.000 0.106 0.000 1.278 154 F HN 0.465 nan 8.300 nan 0.000 0.446 155 P HA 0.250 nan 4.420 nan 0.000 0.310 155 P C -0.919 176.320 177.300 -0.102 0.000 1.309 155 P CA -0.278 62.308 63.100 -0.856 0.000 0.769 155 P CB 0.970 31.998 31.700 -1.120 0.000 1.327 156 E N -0.009 120.035 120.200 -0.260 0.000 2.425 156 E HA 0.128 4.478 4.350 -0.000 0.000 0.258 156 E C -1.804 174.748 176.600 -0.079 0.000 1.151 156 E CA -0.523 55.793 56.400 -0.140 0.000 0.958 156 E CB -0.679 28.817 29.700 -0.341 0.000 0.968 156 E HN 0.422 nan 8.360 nan 0.000 0.451 157 P HA 0.407 nan 4.420 nan 0.000 0.317 157 P C -1.044 176.278 177.300 0.036 0.000 1.301 157 P CA -0.663 62.448 63.100 0.017 0.000 0.799 157 P CB 1.051 32.731 31.700 -0.032 0.000 1.344 158 V N -1.161 118.737 119.914 -0.028 0.000 3.007 158 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 158 V C -1.064 174.981 176.094 -0.080 0.000 1.120 158 V CA -0.415 61.819 62.300 -0.111 0.000 0.980 158 V CB 2.111 33.707 31.823 -0.378 0.000 1.033 158 V HN 0.939 nan 8.190 nan 0.000 0.429 159 T N 2.285 116.790 114.554 -0.082 0.000 2.887 159 T HA 0.850 5.200 4.350 -0.000 0.000 0.288 159 T C -0.991 173.661 174.700 -0.079 0.000 1.021 159 T CA -0.590 61.474 62.100 -0.060 0.000 1.000 159 T CB 1.605 70.443 68.868 -0.049 0.000 1.034 159 T HN 0.730 nan 8.240 nan 0.000 0.467 160 V N 2.135 122.012 119.914 -0.061 0.000 2.864 160 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 160 V C 0.017 176.065 176.094 -0.076 0.000 1.073 160 V CA -0.789 61.448 62.300 -0.104 0.000 0.956 160 V CB 1.776 33.547 31.823 -0.088 0.000 1.023 160 V HN 1.364 nan 8.190 nan 0.000 0.435 161 S N 1.012 116.616 115.700 -0.160 0.000 2.596 161 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 161 S C -2.208 172.276 174.600 -0.193 0.000 1.155 161 S CA -0.821 57.345 58.200 -0.057 0.000 0.827 161 S CB 1.656 64.846 63.200 -0.018 0.000 1.130 161 S HN 0.564 nan 8.310 nan 0.000 0.467 162 W N 1.390 122.697 121.300 0.012 0.000 2.471 162 W HA 0.578 5.238 4.660 -0.000 0.000 0.318 162 W C -0.105 176.435 176.519 0.035 0.000 1.034 162 W CA -0.136 57.231 57.345 0.036 0.000 1.224 162 W CB 0.964 30.454 29.460 0.050 0.000 1.335 162 W HN 0.868 nan 8.180 nan 0.000 0.452 163 N N 2.121 120.949 118.700 0.214 0.000 2.738 163 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 163 N C 0.067 175.618 175.510 0.068 0.000 1.047 163 N CA 1.569 54.696 53.050 0.128 0.000 0.707 163 N CB -1.742 36.832 38.487 0.144 0.000 0.937 163 N HN 0.518 nan 8.380 nan 0.000 0.545 164 S N -2.595 113.123 115.700 0.032 0.000 3.641 164 S HA -0.122 4.348 4.470 -0.000 0.000 0.346 164 S C 1.414 176.027 174.600 0.023 0.000 1.074 164 S CA 1.760 59.967 58.200 0.011 0.000 1.026 164 S CB -1.515 61.687 63.200 0.003 0.000 0.908 164 S HN 1.647 nan 8.310 nan 0.000 0.479 165 G N -0.260 108.565 108.800 0.043 0.000 2.258 165 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.233 165 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.233 165 G C 0.911 175.843 174.900 0.053 0.000 1.006 165 G CA 0.854 45.980 45.100 0.044 0.000 0.620 165 G HN 1.738 nan 8.290 nan 0.000 0.511 166 A N -0.758 122.097 122.820 0.057 0.000 2.121 166 A HA 0.548 4.868 4.320 -0.000 0.000 0.218 166 A C 1.143 178.766 177.584 0.065 0.000 1.154 166 A CA 1.747 53.815 52.037 0.050 0.000 0.679 166 A CB 0.022 19.046 19.000 0.040 0.000 0.795 166 A HN 1.357 nan 8.150 nan 0.000 0.458 167 L N 0.442 121.729 121.223 0.106 0.000 2.316 167 L HA 0.499 4.838 4.340 -0.000 0.000 0.280 167 L C 0.793 177.718 176.870 0.091 0.000 1.006 167 L CA 0.715 55.618 54.840 0.105 0.000 0.836 167 L CB 1.573 43.729 42.059 0.161 0.000 1.221 167 L HN 0.288 nan 8.230 nan 0.000 0.418 168 T N -0.650 113.922 114.554 0.031 0.000 3.174 168 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 168 T C 0.816 175.483 174.700 -0.055 0.000 0.984 168 T CA 0.556 62.659 62.100 0.005 0.000 1.113 168 T CB -0.308 68.565 68.868 0.008 0.000 1.088 168 T HN 0.517 nan 8.240 nan 0.000 0.442 169 S N 1.003 116.670 115.700 -0.055 0.000 2.563 169 S HA 0.383 4.853 4.470 -0.000 0.000 0.294 169 S C 1.669 176.185 174.600 -0.140 0.000 1.279 169 S CA 1.029 59.179 58.200 -0.083 0.000 1.069 169 S CB -0.684 62.484 63.200 -0.052 0.000 0.828 169 S HN 1.666 nan 8.310 nan 0.000 0.497 170 G N 2.899 111.580 108.800 -0.198 0.000 2.241 170 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 170 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 170 G C 0.141 174.773 174.900 -0.446 0.000 0.998 170 G CA -0.010 44.929 45.100 -0.269 0.000 0.621 170 G HN 1.163 nan 8.290 nan 0.000 0.519 171 V N 1.641 121.310 119.914 -0.409 0.000 2.555 171 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 171 V C 0.277 176.048 176.094 -0.539 0.000 1.044 171 V CA 0.065 62.138 62.300 -0.379 0.000 1.026 171 V CB 0.936 32.671 31.823 -0.148 0.000 0.981 171 V HN 0.442 nan 8.190 nan 0.000 0.480 172 H N 1.470 120.453 119.070 -0.145 0.000 2.800 172 H HA 0.432 4.988 4.556 -0.000 0.000 0.322 172 H C -0.286 174.871 175.328 -0.286 0.000 0.979 172 H CA -0.469 55.413 56.048 -0.277 0.000 1.277 172 H CB 1.348 30.832 29.762 -0.463 0.000 1.484 172 H HN 0.593 nan 8.280 nan 0.000 0.512 173 T N 4.564 119.065 114.554 -0.089 0.000 2.753 173 T HA 0.217 4.567 4.350 -0.000 0.000 0.297 173 T C 0.005 174.667 174.700 -0.063 0.000 0.981 173 T CA -0.550 61.547 62.100 -0.005 0.000 0.956 173 T CB -0.130 68.777 68.868 0.065 0.000 0.936 173 T HN 0.257 nan 8.240 nan 0.000 0.463 174 F N 3.809 123.832 119.950 0.122 0.000 2.450 174 F HA 0.322 4.849 4.527 -0.000 0.000 0.339 174 F C -1.463 174.390 175.800 0.088 0.000 1.146 174 F CA -2.139 55.918 58.000 0.095 0.000 1.267 174 F CB 0.013 39.067 39.000 0.090 0.000 1.178 174 F HN 0.345 nan 8.300 nan 0.000 0.585 175 P HA 0.098 nan 4.420 nan 0.000 0.266 175 P C -0.839 176.580 177.300 0.198 0.000 1.195 175 P CA -0.240 62.971 63.100 0.184 0.000 0.768 175 P CB 0.380 32.169 31.700 0.149 0.000 0.838 176 A N 2.705 125.626 122.820 0.169 0.000 2.425 176 A HA 0.441 4.761 4.320 -0.000 0.000 0.242 176 A C 0.199 177.898 177.584 0.191 0.000 1.077 176 A CA -0.169 51.984 52.037 0.195 0.000 0.781 176 A CB -0.097 19.004 19.000 0.168 0.000 1.020 176 A HN 0.474 nan 8.150 nan 0.000 0.494 177 V N 0.026 120.065 119.914 0.208 0.000 2.715 177 V HA 0.717 4.836 4.120 -0.000 0.000 0.310 177 V C -0.431 175.782 176.094 0.198 0.000 1.054 177 V CA -1.094 61.311 62.300 0.175 0.000 0.928 177 V CB 1.404 33.283 31.823 0.094 0.000 1.007 177 V HN 0.893 nan 8.190 nan 0.000 0.437 178 L N 3.743 125.035 121.223 0.116 0.000 2.265 178 L HA 0.516 4.855 4.340 -0.000 0.000 0.288 178 L C 0.277 177.083 176.870 -0.107 0.000 1.058 178 L CA 0.409 55.183 54.840 -0.111 0.000 0.809 178 L CB 0.751 42.723 42.059 -0.145 0.000 1.179 178 L HN 0.916 nan 8.230 nan 0.000 0.429 179 Q N 1.934 121.643 119.800 -0.151 0.000 2.317 179 Q HA 0.244 4.584 4.340 -0.000 0.000 0.229 179 Q C 1.231 177.161 176.000 -0.117 0.000 0.984 179 Q CA 0.236 55.979 55.803 -0.100 0.000 0.911 179 Q CB 0.912 29.602 28.738 -0.080 0.000 1.217 179 Q HN 0.815 nan 8.270 nan 0.000 0.501 180 S N -0.602 115.049 115.700 -0.081 0.000 2.469 180 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 180 S C 1.679 176.222 174.600 -0.096 0.000 0.998 180 S CA 1.153 59.306 58.200 -0.079 0.000 0.957 180 S CB -0.325 62.842 63.200 -0.054 0.000 0.764 180 S HN 0.660 nan 8.310 nan 0.000 0.514 181 S N 0.685 116.323 115.700 -0.104 0.000 2.522 181 S HA 0.373 4.843 4.470 -0.000 0.000 0.227 181 S C 1.719 176.217 174.600 -0.170 0.000 0.986 181 S CA 0.491 58.623 58.200 -0.113 0.000 0.929 181 S CB -0.719 62.426 63.200 -0.090 0.000 0.769 181 S HN 1.339 nan 8.310 nan 0.000 0.529 182 G N 0.443 109.112 108.800 -0.218 0.000 2.176 182 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 182 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 182 G C -0.114 174.532 174.900 -0.424 0.000 0.979 182 G CA 0.282 45.189 45.100 -0.321 0.000 0.641 182 G HN 0.530 nan 8.290 nan 0.000 0.530 183 L N -0.318 120.713 121.223 -0.319 0.000 2.344 183 L HA 0.723 5.063 4.340 -0.000 0.000 0.272 183 L C 0.511 177.167 176.870 -0.357 0.000 1.035 183 L CA -1.551 53.132 54.840 -0.263 0.000 0.807 183 L CB 0.949 42.935 42.059 -0.122 0.000 1.237 183 L HN 0.099 nan 8.230 nan 0.000 0.442 184 Y N -0.064 120.076 120.300 -0.266 0.000 2.354 184 Y HA 0.491 5.041 4.550 -0.000 0.000 0.322 184 Y C 0.468 176.167 175.900 -0.335 0.000 1.253 184 Y CA -0.112 57.750 58.100 -0.396 0.000 1.272 184 Y CB 1.868 39.897 38.460 -0.718 0.000 1.255 184 Y HN 0.452 nan 8.280 nan 0.000 0.500 185 S N 2.037 117.796 115.700 0.099 0.000 2.548 185 S HA 0.717 5.187 4.470 -0.000 0.000 0.276 185 S C -1.959 172.804 174.600 0.271 0.000 1.129 185 S CA -0.560 57.766 58.200 0.209 0.000 0.931 185 S CB 0.946 64.228 63.200 0.137 0.000 1.068 185 S HN 0.589 nan 8.310 nan 0.000 0.480 186 L N 2.912 124.322 121.223 0.312 0.000 2.434 186 L HA 0.812 5.152 4.340 -0.000 0.000 0.260 186 L C -0.896 176.112 176.870 0.229 0.000 0.983 186 L CA 0.005 55.010 54.840 0.275 0.000 0.820 186 L CB 2.348 44.588 42.059 0.302 0.000 1.361 186 L HN 0.654 nan 8.230 nan 0.000 0.410 187 S N 1.210 117.063 115.700 0.254 0.000 2.526 187 S HA 0.687 5.157 4.470 -0.000 0.000 0.293 187 S C -1.304 173.537 174.600 0.401 0.000 1.092 187 S CA -0.500 57.871 58.200 0.285 0.000 0.980 187 S CB 1.820 65.154 63.200 0.223 0.000 1.048 187 S HN 0.572 nan 8.310 nan 0.000 0.483 188 S N 2.407 118.321 115.700 0.356 0.000 2.552 188 S HA 0.684 5.154 4.470 -0.000 0.000 0.314 188 S C -0.425 174.438 174.600 0.439 0.000 1.099 188 S CA -0.618 57.813 58.200 0.384 0.000 1.070 188 S CB 0.323 63.733 63.200 0.349 0.000 0.998 188 S HN 0.660 nan 8.310 nan 0.000 0.474 189 V N 2.798 122.896 119.914 0.308 0.000 3.093 189 V HA 0.978 5.098 4.120 -0.000 0.000 0.320 189 V C -0.800 175.205 176.094 -0.148 0.000 1.093 189 V CA -0.622 61.764 62.300 0.144 0.000 1.016 189 V CB 1.685 33.634 31.823 0.209 0.000 1.096 189 V HN 0.572 nan 8.190 nan 0.000 0.452 190 V N 1.281 120.997 119.914 -0.330 0.000 2.752 190 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 190 V C -0.044 175.840 176.094 -0.350 0.000 1.133 190 V CA 0.080 62.087 62.300 -0.489 0.000 0.919 190 V CB 2.102 33.365 31.823 -0.933 0.000 1.026 190 V HN 1.248 nan 8.190 nan 0.000 0.429 191 T N 1.976 116.385 114.554 -0.241 0.000 2.845 191 T HA 0.834 5.183 4.350 -0.000 0.000 0.288 191 T C -0.245 174.334 174.700 -0.201 0.000 0.980 191 T CA -0.520 61.471 62.100 -0.182 0.000 1.071 191 T CB 1.623 70.438 68.868 -0.088 0.000 0.941 191 T HN 1.160 nan 8.240 nan 0.000 0.487 192 V N -0.993 118.809 119.914 -0.188 0.000 3.182 192 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 192 V C -3.183 172.872 176.094 -0.065 0.000 1.240 192 V CA -3.225 58.995 62.300 -0.133 0.000 1.063 192 V CB 1.414 33.121 31.823 -0.194 0.000 1.076 192 V HN 0.667 nan 8.190 nan 0.000 0.446 193 P HA 0.293 nan 4.420 nan 0.000 0.275 193 P C 0.714 178.023 177.300 0.014 0.000 1.227 193 P CA 0.188 63.289 63.100 0.002 0.000 0.781 193 P CB 1.200 32.911 31.700 0.019 0.000 0.906 194 S N 0.482 116.185 115.700 0.006 0.000 2.461 194 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 194 S C 1.681 176.299 174.600 0.030 0.000 1.005 194 S CA 0.987 59.195 58.200 0.014 0.000 0.942 194 S CB -1.174 62.027 63.200 0.002 0.000 0.776 194 S HN 0.485 nan 8.310 nan 0.000 0.514 195 S N 2.010 117.726 115.700 0.027 0.000 2.555 195 S HA -0.024 4.446 4.470 -0.000 0.000 0.230 195 S C 1.732 176.356 174.600 0.039 0.000 0.978 195 S CA 0.785 59.002 58.200 0.028 0.000 0.934 195 S CB -0.706 62.505 63.200 0.019 0.000 0.766 195 S HN 0.749 nan 8.310 nan 0.000 0.533 196 S N 0.758 116.495 115.700 0.062 0.000 2.517 196 S HA 0.288 4.758 4.470 -0.000 0.000 0.214 196 S C 1.607 176.284 174.600 0.128 0.000 0.991 196 S CA -0.204 58.048 58.200 0.086 0.000 0.906 196 S CB -0.645 62.629 63.200 0.124 0.000 0.789 196 S HN 0.478 nan 8.310 nan 0.000 0.513 197 L N 1.503 122.804 121.223 0.130 0.000 2.079 197 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 197 L C 2.884 179.820 176.870 0.111 0.000 1.081 197 L CA 1.425 56.360 54.840 0.159 0.000 0.752 197 L CB -1.056 41.060 42.059 0.095 0.000 0.896 197 L HN 0.554 nan 8.230 nan 0.000 0.433 198 G N -1.376 107.463 108.800 0.066 0.000 2.408 198 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 198 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 198 G C 1.550 176.466 174.900 0.026 0.000 1.150 198 G CA 1.364 46.489 45.100 0.042 0.000 0.776 198 G HN 0.465 nan 8.290 nan 0.000 0.542 199 T N -1.046 113.517 114.554 0.015 0.000 3.046 199 T HA 0.344 4.694 4.350 -0.000 0.000 0.242 199 T C 1.339 176.003 174.700 -0.060 0.000 1.018 199 T CA 0.690 62.781 62.100 -0.015 0.000 1.131 199 T CB -0.006 68.854 68.868 -0.013 0.000 0.904 199 T HN 0.280 nan 8.240 nan 0.000 0.459 200 Q N 1.731 121.467 119.800 -0.107 0.000 2.354 200 Q HA 0.462 4.802 4.340 -0.000 0.000 0.244 200 Q C -1.003 174.759 176.000 -0.397 0.000 0.969 200 Q CA 0.162 55.787 55.803 -0.297 0.000 0.885 200 Q CB 0.854 29.314 28.738 -0.464 0.000 1.241 200 Q HN 0.259 nan 8.270 nan 0.000 0.461 201 T N 4.211 118.520 114.554 -0.409 0.000 2.758 201 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 201 T C -1.288 173.218 174.700 -0.324 0.000 0.981 201 T CA -0.183 61.759 62.100 -0.264 0.000 0.965 201 T CB 0.147 68.957 68.868 -0.097 0.000 0.927 201 T HN 0.369 nan 8.240 nan 0.000 0.448 202 Y N 4.008 124.387 120.300 0.131 0.000 2.356 202 Y HA 0.547 5.097 4.550 -0.000 0.000 0.334 202 Y C 0.474 176.543 175.900 0.281 0.000 0.958 202 Y CA -1.408 56.838 58.100 0.243 0.000 1.196 202 Y CB 0.522 39.125 38.460 0.239 0.000 1.137 202 Y HN 0.562 nan 8.280 nan 0.000 0.485 203 I N 1.352 122.130 120.570 0.346 0.000 2.530 203 I HA 0.747 4.917 4.170 -0.000 0.000 0.297 203 I C -0.401 175.630 176.117 -0.143 0.000 1.011 203 I CA -1.029 60.341 61.300 0.117 0.000 1.107 203 I CB 1.574 39.592 38.000 0.030 0.000 1.285 203 I HN 0.639 nan 8.210 nan 0.000 0.436 204 c N 3.437 121.715 118.600 -0.536 0.000 2.319 204 c HA 0.597 5.167 4.570 -0.000 0.000 0.335 204 c C -0.301 173.488 174.090 -0.502 0.000 1.274 204 c CA -0.569 55.147 56.329 -1.022 0.000 1.806 204 c CB -0.506 41.125 42.510 -1.464 0.000 2.329 204 c HN 0.906 nan 8.230 nan 0.000 0.524 205 N N 2.546 120.989 118.700 -0.428 0.000 2.485 205 N HA 0.523 5.263 4.740 -0.000 0.000 0.243 205 N C -1.009 174.368 175.510 -0.221 0.000 0.987 205 N CA -0.475 52.431 53.050 -0.241 0.000 0.940 205 N CB 1.617 40.009 38.487 -0.159 0.000 1.122 205 N HN 0.622 nan 8.380 nan 0.000 0.509 206 V N 2.362 122.164 119.914 -0.187 0.000 2.370 206 V HA 0.288 4.408 4.120 -0.000 0.000 0.283 206 V C -0.257 175.765 176.094 -0.120 0.000 1.023 206 V CA -0.788 61.413 62.300 -0.165 0.000 0.857 206 V CB 1.135 32.850 31.823 -0.181 0.000 0.985 206 V HN 0.726 nan 8.190 nan 0.000 0.443 207 N N 2.603 121.240 118.700 -0.105 0.000 2.518 207 N HA 0.285 5.025 4.740 -0.000 0.000 0.254 207 N C -0.651 174.833 175.510 -0.044 0.000 0.979 207 N CA -0.518 52.490 53.050 -0.071 0.000 0.930 207 N CB 0.559 39.003 38.487 -0.072 0.000 1.152 207 N HN 0.840 nan 8.380 nan 0.000 0.505 208 H N 3.279 122.267 119.070 -0.136 0.000 2.690 208 H HA 0.173 4.729 4.556 -0.000 0.000 0.289 208 H C 1.130 176.407 175.328 -0.085 0.000 1.089 208 H CA -0.027 55.939 56.048 -0.137 0.000 1.299 208 H CB 0.999 30.680 29.762 -0.135 0.000 1.405 208 H HN 0.704 nan 8.280 nan 0.000 0.463 209 K N 5.540 125.695 120.400 -0.409 0.000 1.969 209 K HA -0.091 4.229 4.320 -0.000 0.000 0.216 209 K C -0.952 175.424 176.600 -0.373 0.000 1.048 209 K CA 1.501 57.592 56.287 -0.327 0.000 0.948 209 K CB -1.840 30.524 32.500 -0.227 0.000 0.726 209 K HN 0.530 nan 8.250 nan 0.000 0.442 210 P HA 0.094 nan 4.420 nan 0.000 0.237 210 P C 0.102 177.283 177.300 -0.198 0.000 1.178 210 P CA 0.403 63.329 63.100 -0.290 0.000 0.766 210 P CB 0.484 32.045 31.700 -0.231 0.000 0.876 211 S N -1.010 114.538 115.700 -0.253 0.000 2.566 211 S HA 0.508 4.977 4.470 -0.000 0.000 0.277 211 S C 0.849 175.429 174.600 -0.034 0.000 1.150 211 S CA -0.063 58.137 58.200 -0.000 0.000 1.032 211 S CB -0.215 63.132 63.200 0.245 0.000 1.157 211 S HN 0.100 nan 8.310 nan 0.000 0.507 212 N N 0.956 119.664 118.700 0.014 0.000 2.851 212 N HA 0.541 5.281 4.740 -0.000 0.000 0.248 212 N C -1.105 174.414 175.510 0.014 0.000 1.221 212 N CA -0.666 52.382 53.050 -0.004 0.000 0.847 212 N CB 0.877 39.360 38.487 -0.006 0.000 1.150 212 N HN 0.371 nan 8.380 nan 0.000 0.507 213 T N 0.249 114.816 114.554 0.023 0.000 2.965 213 T HA 0.708 5.058 4.350 -0.000 0.000 0.306 213 T C -0.189 174.511 174.700 0.001 0.000 0.991 213 T CA -0.428 61.690 62.100 0.029 0.000 1.001 213 T CB 1.054 69.972 68.868 0.083 0.000 0.984 213 T HN 0.787 nan 8.240 nan 0.000 0.446 214 K N 1.930 122.317 120.400 -0.022 0.000 2.413 214 K HA 0.801 5.121 4.320 -0.000 0.000 0.257 214 K C -0.781 175.788 176.600 -0.053 0.000 0.946 214 K CA -0.760 55.501 56.287 -0.042 0.000 0.823 214 K CB 1.315 33.790 32.500 -0.041 0.000 1.109 214 K HN 0.561 nan 8.250 nan 0.000 0.427 215 V N 2.726 122.595 119.914 -0.075 0.000 2.487 215 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 215 V C -0.946 175.087 176.094 -0.101 0.000 1.028 215 V CA -1.147 61.102 62.300 -0.084 0.000 0.860 215 V CB 1.766 33.528 31.823 -0.101 0.000 0.991 215 V HN 0.887 nan 8.190 nan 0.000 0.427 216 D N 3.832 124.182 120.400 -0.084 0.000 2.392 216 D HA 0.394 5.034 4.640 -0.000 0.000 0.228 216 D C -0.342 175.912 176.300 -0.076 0.000 1.074 216 D CA -0.460 53.485 54.000 -0.092 0.000 0.838 216 D CB 2.292 43.053 40.800 -0.066 0.000 1.067 216 D HN 0.428 nan 8.370 nan 0.000 0.511 217 K N 1.271 121.611 120.400 -0.100 0.000 2.307 217 K HA 0.464 4.784 4.320 -0.000 0.000 0.263 217 K C -0.292 176.297 176.600 -0.020 0.000 0.973 217 K CA -0.685 55.570 56.287 -0.053 0.000 0.846 217 K CB 0.703 33.172 32.500 -0.052 0.000 1.100 217 K HN 0.258 nan 8.250 nan 0.000 0.438 218 K N 2.201 122.618 120.400 0.029 0.000 2.270 218 K HA 0.469 4.788 4.320 -0.000 0.000 0.276 218 K C -0.648 176.025 176.600 0.122 0.000 1.023 218 K CA -0.260 56.078 56.287 0.084 0.000 0.955 218 K CB 1.409 33.951 32.500 0.070 0.000 0.975 218 K HN 0.540 nan 8.250 nan 0.000 0.471 219 V N 3.491 123.522 119.914 0.196 0.000 2.443 219 V HA 0.501 4.621 4.120 -0.000 0.000 0.293 219 V C -0.584 175.631 176.094 0.200 0.000 1.021 219 V CA -0.444 61.976 62.300 0.199 0.000 0.848 219 V CB 1.102 33.072 31.823 0.245 0.000 0.998 219 V HN 1.037 nan 8.190 nan 0.000 0.424 220 E N 6.175 126.460 120.200 0.143 0.000 2.281 220 E HA 0.590 4.940 4.350 -0.000 0.000 0.262 220 E C -2.775 173.882 176.600 0.095 0.000 0.933 220 E CA -2.647 53.829 56.400 0.127 0.000 0.809 220 E CB 1.426 31.185 29.700 0.098 0.000 1.242 220 E HN 0.410 nan 8.360 nan 0.000 0.418 221 P HA -0.022 nan 4.420 nan 0.000 0.221 221 P C -0.398 176.929 177.300 0.046 0.000 1.287 221 P CA 0.890 64.024 63.100 0.056 0.000 1.317 221 P CB -0.685 31.046 31.700 0.051 0.000 1.721 222 K N 0.000 120.427 120.400 0.046 0.000 2.780 222 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 222 K CA 0.000 56.309 56.287 0.037 0.000 0.838 222 K CB 0.000 32.526 32.500 0.044 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543