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 3hc3_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGESVKV ScKASGYTFT TYYLHWVRQA PGQGLEWMGW DATA SEQUENCE IYPGNVHAQY NEKFKGRVTI TADKSTSTAY MELSSLRSED TAVYYcARSW DATA SEQUENCE EGFPYWGQGT TVTVSSASTK GPSVFPLAPS SXXXXXGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPK 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 0.000 175.957 176.000 -0.072 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 V N 3.232 123.024 119.914 -0.203 0.000 2.529 2 V HA 0.224 4.343 4.120 -0.003 0.000 0.292 2 V C 0.197 176.166 176.094 -0.208 0.000 1.028 2 V CA 0.480 62.571 62.300 -0.349 0.000 1.074 2 V CB 0.488 31.633 31.823 -1.129 0.000 0.958 2 V HN 0.683 nan 8.190 nan 0.000 0.481 3 Q N 5.140 124.899 119.800 -0.069 0.000 2.315 3 Q HA 0.637 4.976 4.340 -0.003 0.000 0.273 3 Q C -1.521 174.501 176.000 0.036 0.000 1.053 3 Q CA -0.740 55.064 55.803 0.001 0.000 0.817 3 Q CB 2.973 31.717 28.738 0.009 0.000 1.326 3 Q HN 0.584 nan 8.270 nan 0.000 0.423 4 L N 2.167 123.426 121.223 0.059 0.000 2.372 4 L HA 0.612 4.951 4.340 -0.003 0.000 0.274 4 L C -0.935 175.970 176.870 0.058 0.000 0.988 4 L CA -0.957 53.918 54.840 0.058 0.000 0.833 4 L CB 1.835 43.928 42.059 0.058 0.000 1.236 4 L HN 0.305 nan 8.230 nan 0.000 0.410 5 V N 3.190 123.126 119.914 0.036 0.000 2.378 5 V HA 0.377 4.495 4.120 -0.003 0.000 0.288 5 V C -0.141 175.979 176.094 0.042 0.000 1.016 5 V CA -0.620 61.704 62.300 0.040 0.000 0.840 5 V CB 1.675 33.511 31.823 0.022 0.000 0.994 5 V HN 0.740 nan 8.190 nan 0.000 0.431 6 Q N 1.852 121.693 119.800 0.068 0.000 2.193 6 Q HA 0.558 4.896 4.340 -0.003 0.000 0.246 6 Q C 0.373 176.419 176.000 0.077 0.000 0.959 6 Q CA -0.589 55.272 55.803 0.096 0.000 0.904 6 Q CB 1.757 30.578 28.738 0.138 0.000 1.238 6 Q HN 0.879 nan 8.270 nan 0.000 0.469 7 S N -0.218 115.535 115.700 0.088 0.000 2.596 7 S HA 0.407 4.875 4.470 -0.003 0.000 0.260 7 S C 0.493 175.123 174.600 0.051 0.000 1.336 7 S CA -0.550 57.688 58.200 0.063 0.000 0.993 7 S CB 0.501 63.741 63.200 0.067 0.000 0.923 7 S HN 0.700 nan 8.310 nan 0.000 0.567 8 G N -0.458 108.360 108.800 0.031 0.000 2.616 8 G HA2 0.538 4.496 3.960 -0.003 0.000 0.268 8 G HA3 0.538 4.496 3.960 -0.003 0.000 0.268 8 G C 0.179 175.087 174.900 0.013 0.000 1.213 8 G CA -0.616 44.495 45.100 0.019 0.000 0.926 8 G HN 1.207 nan 8.290 nan 0.000 0.523 9 A N -0.295 122.527 122.820 0.003 0.000 2.555 9 A HA 0.434 4.753 4.320 -0.003 0.000 0.233 9 A C 0.375 177.955 177.584 -0.008 0.000 1.060 9 A CA 0.394 52.430 52.037 -0.002 0.000 0.759 9 A CB 0.134 19.124 19.000 -0.017 0.000 0.995 9 A HN 0.581 nan 8.150 nan 0.000 0.506 10 E N 0.390 120.587 120.200 -0.005 0.000 2.288 10 E HA 0.564 4.913 4.350 -0.003 0.000 0.268 10 E C -1.540 175.066 176.600 0.010 0.000 0.885 10 E CA -0.712 55.684 56.400 -0.007 0.000 0.767 10 E CB 2.201 31.885 29.700 -0.027 0.000 1.220 10 E HN 0.333 nan 8.360 nan 0.000 0.427 11 V N 2.608 122.537 119.914 0.025 0.000 2.577 11 V HA 0.420 4.538 4.120 -0.003 0.000 0.303 11 V C -0.332 175.817 176.094 0.091 0.000 1.042 11 V CA -0.835 61.510 62.300 0.075 0.000 0.872 11 V CB 1.787 33.656 31.823 0.075 0.000 0.998 11 V HN 0.458 nan 8.190 nan 0.000 0.423 12 K N 3.011 123.475 120.400 0.107 0.000 2.443 12 K HA 0.641 4.960 4.320 -0.003 0.000 0.251 12 K C -1.013 175.639 176.600 0.088 0.000 0.972 12 K CA -1.002 55.328 56.287 0.072 0.000 0.833 12 K CB 2.737 35.255 32.500 0.030 0.000 1.317 12 K HN 0.400 nan 8.250 nan 0.000 0.441 13 K N 1.372 121.804 120.400 0.052 0.000 2.098 13 K HA 0.420 4.739 4.320 -0.003 0.000 0.261 13 K C -2.434 174.178 176.600 0.021 0.000 0.987 13 K CA -2.168 54.139 56.287 0.032 0.000 0.916 13 K CB 0.392 32.900 32.500 0.013 0.000 1.039 13 K HN 0.248 nan 8.250 nan 0.000 0.455 14 P HA -0.031 nan 4.420 nan 0.000 0.265 14 P C 0.695 177.996 177.300 0.001 0.000 1.187 14 P CA 0.922 64.028 63.100 0.010 0.000 0.766 14 P CB 0.367 32.069 31.700 0.003 0.000 0.820 15 G N 1.366 110.166 108.800 0.000 0.000 2.241 15 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.244 15 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.244 15 G C 0.219 175.111 174.900 -0.013 0.000 0.998 15 G CA -0.191 44.905 45.100 -0.007 0.000 0.621 15 G HN 0.545 nan 8.290 nan 0.000 0.519 16 E N 0.456 120.649 120.200 -0.012 0.000 2.385 16 E HA 0.612 4.960 4.350 -0.003 0.000 0.254 16 E C -0.005 176.574 176.600 -0.036 0.000 1.228 16 E CA 0.067 56.455 56.400 -0.021 0.000 0.956 16 E CB 0.779 30.471 29.700 -0.013 0.000 1.116 16 E HN 0.213 nan 8.360 nan 0.000 0.507 17 S N 0.033 115.702 115.700 -0.050 0.000 2.621 17 S HA 0.500 4.969 4.470 -0.003 0.000 0.302 17 S C -1.111 173.434 174.600 -0.091 0.000 1.093 17 S CA -0.769 57.384 58.200 -0.078 0.000 1.017 17 S CB 1.954 65.103 63.200 -0.085 0.000 1.077 17 S HN 0.265 nan 8.310 nan 0.000 0.517 18 V N 1.860 121.693 119.914 -0.136 0.000 2.789 18 V HA 0.695 4.814 4.120 -0.003 0.000 0.311 18 V C -1.260 174.718 176.094 -0.194 0.000 1.073 18 V CA -0.690 61.516 62.300 -0.157 0.000 0.921 18 V CB 1.917 33.624 31.823 -0.193 0.000 1.009 18 V HN 0.846 nan 8.190 nan 0.000 0.426 19 K N 4.656 124.964 120.400 -0.154 0.000 2.463 19 K HA 0.750 5.068 4.320 -0.003 0.000 0.255 19 K C -1.832 174.712 176.600 -0.093 0.000 0.942 19 K CA -0.501 55.700 56.287 -0.143 0.000 0.814 19 K CB 1.991 34.434 32.500 -0.094 0.000 1.122 19 K HN 0.551 nan 8.250 nan 0.000 0.425 20 V N 3.145 122.966 119.914 -0.154 0.000 2.513 20 V HA 0.405 4.524 4.120 -0.003 0.000 0.299 20 V C -0.141 175.995 176.094 0.069 0.000 1.035 20 V CA -0.732 61.531 62.300 -0.062 0.000 0.889 20 V CB 1.609 33.352 31.823 -0.133 0.000 0.988 20 V HN 0.943 nan 8.190 nan 0.000 0.440 21 S N 2.763 118.555 115.700 0.154 0.000 2.651 21 S HA 0.639 5.108 4.470 -0.003 0.000 0.291 21 S C -0.538 174.167 174.600 0.175 0.000 1.141 21 S CA -0.687 57.546 58.200 0.055 0.000 1.027 21 S CB 1.692 64.855 63.200 -0.062 0.000 1.043 21 S HN 0.942 nan 8.310 nan 0.000 0.530 22 c N 2.721 121.363 118.600 0.070 0.000 2.478 22 c HA 0.682 5.250 4.570 -0.003 0.000 0.334 22 c C -0.700 173.363 174.090 -0.045 0.000 1.106 22 c CA -0.602 55.760 56.329 0.056 0.000 1.363 22 c CB -0.092 42.436 42.510 0.031 0.000 1.941 22 c HN 1.058 nan 8.230 nan 0.000 0.436 23 K N 4.415 124.780 120.400 -0.058 0.000 2.262 23 K HA 0.711 5.030 4.320 -0.003 0.000 0.282 23 K C -0.079 176.479 176.600 -0.070 0.000 1.066 23 K CA 0.124 56.348 56.287 -0.105 0.000 0.901 23 K CB 0.941 33.388 32.500 -0.087 0.000 1.089 23 K HN 0.830 nan 8.250 nan 0.000 0.476 24 A N 3.481 126.234 122.820 -0.112 0.000 2.301 24 A HA 0.671 4.990 4.320 -0.003 0.000 0.312 24 A C -0.748 176.737 177.584 -0.165 0.000 1.182 24 A CA -0.349 51.665 52.037 -0.039 0.000 0.826 24 A CB 0.570 19.642 19.000 0.120 0.000 1.134 24 A HN 0.895 nan 8.150 nan 0.000 0.501 25 S N 0.240 115.885 115.700 -0.092 0.000 2.607 25 S HA 0.751 5.219 4.470 -0.003 0.000 0.273 25 S C 0.393 174.964 174.600 -0.049 0.000 1.148 25 S CA 0.069 58.191 58.200 -0.130 0.000 0.833 25 S CB 1.188 64.335 63.200 -0.088 0.000 1.130 25 S HN 2.583 nan 8.310 nan 0.000 0.470 26 G N -0.038 108.724 108.800 -0.064 0.000 2.157 26 G HA2 -0.101 3.858 3.960 -0.003 0.000 0.248 26 G HA3 -0.101 3.858 3.960 -0.003 0.000 0.248 26 G C -0.300 174.653 174.900 0.089 0.000 0.979 26 G CA 0.920 46.021 45.100 0.002 0.000 0.650 26 G HN 2.125 nan 8.290 nan 0.000 0.529 27 Y N -2.602 117.653 120.300 -0.074 0.000 2.725 27 Y HA 0.699 5.241 4.550 -0.013 0.000 0.333 27 Y C -0.100 175.826 175.900 0.043 0.000 1.242 27 Y CA -0.855 57.221 58.100 -0.039 0.000 1.059 27 Y CB 0.298 38.679 38.460 -0.131 0.000 1.306 27 Y HN 0.141 nan 8.280 nan 0.000 0.454 28 T N 3.570 118.233 114.554 0.183 0.000 2.775 28 T HA 0.076 4.424 4.350 -0.003 0.000 0.287 28 T C 0.525 175.301 174.700 0.126 0.000 0.909 28 T CA -0.054 62.103 62.100 0.095 0.000 1.081 28 T CB -0.347 68.601 68.868 0.132 0.000 0.891 28 T HN 0.615 nan 8.240 nan 0.000 0.544 29 F N 3.920 123.675 119.950 -0.325 0.000 2.147 29 F HA -0.209 4.315 4.527 -0.004 0.000 0.301 29 F C 2.507 178.281 175.800 -0.044 0.000 1.084 29 F CA 2.030 59.859 58.000 -0.285 0.000 1.268 29 F CB -0.544 38.286 39.000 -0.284 0.000 1.009 29 F HN 0.589 nan 8.300 nan 0.000 0.486 30 T N -3.782 110.717 114.554 -0.093 0.000 3.160 30 T HA -0.036 4.313 4.350 -0.003 0.000 0.257 30 T C 1.535 175.997 174.700 -0.398 0.000 1.147 30 T CA 0.983 62.896 62.100 -0.311 0.000 1.064 30 T CB -0.967 67.810 68.868 -0.151 0.000 0.949 30 T HN 0.425 nan 8.240 nan 0.000 0.526 31 T N -2.270 112.214 114.554 -0.116 0.000 3.040 31 T HA 0.325 4.673 4.350 -0.003 0.000 0.250 31 T C -0.135 174.518 174.700 -0.079 0.000 1.058 31 T CA -0.532 61.521 62.100 -0.079 0.000 0.988 31 T CB -0.364 68.473 68.868 -0.050 0.000 0.993 31 T HN 0.459 nan 8.240 nan 0.000 0.519 32 Y N -0.021 120.296 120.300 0.029 0.000 2.499 32 Y HA 0.561 5.112 4.550 0.002 0.000 0.347 32 Y C -0.495 175.449 175.900 0.073 0.000 0.987 32 Y CA -2.028 56.176 58.100 0.173 0.000 1.044 32 Y CB 1.262 39.802 38.460 0.133 0.000 1.245 32 Y HN -0.001 nan 8.280 nan 0.000 0.461 33 Y N 2.924 123.449 120.300 0.375 0.000 2.511 33 Y HA 0.141 4.689 4.550 -0.003 0.000 0.332 33 Y C 0.015 176.114 175.900 0.332 0.000 1.177 33 Y CA 0.017 58.276 58.100 0.265 0.000 1.422 33 Y CB 0.458 38.992 38.460 0.125 0.000 1.271 33 Y HN 0.265 nan 8.280 nan 0.000 0.550 34 L N 5.580 127.042 121.223 0.398 0.000 2.305 34 L HA 0.391 4.730 4.340 -0.003 0.000 0.284 34 L C -0.639 176.427 176.870 0.328 0.000 1.013 34 L CA -0.305 54.717 54.840 0.304 0.000 0.819 34 L CB 0.498 42.655 42.059 0.163 0.000 1.227 34 L HN 0.769 nan 8.230 nan 0.000 0.417 35 H N 2.981 122.116 119.070 0.109 0.000 2.651 35 H HA 0.309 4.863 4.556 -0.004 0.000 0.353 35 H C -1.432 173.765 175.328 -0.218 0.000 1.178 35 H CA -0.530 55.619 56.048 0.168 0.000 1.224 35 H CB 1.908 31.855 29.762 0.309 0.000 1.702 35 H HN 0.551 nan 8.280 nan 0.000 0.550 36 W N 1.008 122.358 121.300 0.084 0.000 2.632 36 W HA 0.482 5.143 4.660 0.001 0.000 0.328 36 W C -0.953 175.539 176.519 -0.045 0.000 1.044 36 W CA -0.408 56.940 57.345 0.004 0.000 1.225 36 W CB 1.641 31.099 29.460 -0.004 0.000 1.396 36 W HN 0.139 nan 8.180 nan 0.000 0.499 37 V N 3.803 123.860 119.914 0.239 0.000 2.841 37 V HA 0.612 4.730 4.120 -0.003 0.000 0.310 37 V C -0.293 175.984 176.094 0.305 0.000 1.090 37 V CA -1.356 61.094 62.300 0.250 0.000 0.930 37 V CB 1.966 33.914 31.823 0.208 0.000 1.014 37 V HN 0.592 nan 8.190 nan 0.000 0.425 38 R N 2.890 123.496 120.500 0.176 0.000 2.892 38 R HA 0.856 5.195 4.340 -0.003 0.000 0.265 38 R C -1.098 175.251 176.300 0.081 0.000 1.025 38 R CA -0.904 55.165 56.100 -0.053 0.000 0.982 38 R CB 2.400 32.362 30.300 -0.563 0.000 1.185 38 R HN 0.656 nan 8.270 nan 0.000 0.484 39 Q N 0.995 120.809 119.800 0.022 0.000 2.271 39 Q HA 0.627 4.965 4.340 -0.003 0.000 0.268 39 Q C -2.053 173.968 176.000 0.035 0.000 1.021 39 Q CA -0.636 55.224 55.803 0.096 0.000 0.802 39 Q CB 2.423 31.287 28.738 0.210 0.000 1.282 39 Q HN 0.862 nan 8.270 nan 0.000 0.431 40 A N 4.065 126.916 122.820 0.051 0.000 2.572 40 A HA 0.795 5.113 4.320 -0.003 0.000 0.295 40 A C -2.838 174.784 177.584 0.063 0.000 1.072 40 A CA -1.414 50.656 52.037 0.054 0.000 0.691 40 A CB 1.400 20.430 19.000 0.051 0.000 1.291 40 A HN 0.572 nan 8.150 nan 0.000 0.404 41 P HA 0.381 nan 4.420 nan 0.000 0.265 41 P C 1.086 178.419 177.300 0.055 0.000 1.193 41 P CA 1.873 65.008 63.100 0.059 0.000 0.765 41 P CB 0.831 32.568 31.700 0.061 0.000 0.823 42 G N 2.368 111.198 108.800 0.050 0.000 2.317 42 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.227 42 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.227 42 G C 0.988 175.915 174.900 0.045 0.000 1.042 42 G CA 0.510 45.637 45.100 0.044 0.000 0.623 42 G HN 0.551 nan 8.290 nan 0.000 0.509 43 Q N 0.196 120.028 119.800 0.053 0.000 2.316 43 Q HA 0.495 4.834 4.340 -0.003 0.000 0.235 43 Q C 1.581 177.626 176.000 0.075 0.000 0.863 43 Q CA 1.852 57.690 55.803 0.059 0.000 0.939 43 Q CB 0.533 29.306 28.738 0.059 0.000 1.108 43 Q HN 2.018 nan 8.270 nan 0.000 0.522 44 G N 0.383 109.228 108.800 0.075 0.000 2.553 44 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.242 44 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.242 44 G C -0.834 174.133 174.900 0.112 0.000 1.277 44 G CA -0.269 44.881 45.100 0.084 0.000 0.910 44 G HN 0.229 nan 8.290 nan 0.000 0.576 45 L N 1.121 122.423 121.223 0.131 0.000 2.410 45 L HA 0.519 4.857 4.340 -0.003 0.000 0.273 45 L C 0.664 177.668 176.870 0.224 0.000 1.144 45 L CA 0.275 55.227 54.840 0.186 0.000 0.863 45 L CB 1.077 43.257 42.059 0.202 0.000 1.140 45 L HN 0.694 nan 8.230 nan 0.000 0.463 46 E N 3.063 123.420 120.200 0.263 0.000 2.241 46 E HA 0.149 4.497 4.350 -0.003 0.000 0.263 46 E C -1.546 175.304 176.600 0.417 0.000 0.882 46 E CA -0.816 55.777 56.400 0.322 0.000 0.769 46 E CB 1.140 31.010 29.700 0.284 0.000 1.185 46 E HN 0.468 nan 8.360 nan 0.000 0.415 47 W N 6.637 128.112 121.300 0.291 0.000 2.266 47 W HA 0.195 4.852 4.660 -0.004 0.000 0.317 47 W C 0.078 176.810 176.519 0.355 0.000 1.310 47 W CA -0.002 57.532 57.345 0.314 0.000 1.207 47 W CB 0.740 30.396 29.460 0.326 0.000 1.199 47 W HN 0.711 nan 8.180 nan 0.000 0.544 48 M N 4.524 123.831 119.600 -0.487 0.000 2.657 48 M HA 0.377 4.856 4.480 -0.003 0.000 0.262 48 M C 0.946 176.663 176.300 -0.971 0.000 1.213 48 M CA 0.984 55.929 55.300 -0.593 0.000 1.182 48 M CB 0.288 32.605 32.600 -0.472 0.000 1.303 48 M HN 0.571 nan 8.290 nan 0.000 0.501 49 G N -0.250 107.777 108.800 -1.289 0.000 2.320 49 G HA2 0.284 4.242 3.960 -0.003 0.000 0.297 49 G HA3 0.284 4.242 3.960 -0.003 0.000 0.297 49 G C -2.515 172.296 174.900 -0.149 0.000 1.344 49 G CA -0.957 43.641 45.100 -0.838 0.000 0.851 49 G HN 0.390 nan 8.290 nan 0.000 0.567 50 W N -0.765 120.512 121.300 -0.039 0.000 2.975 50 W HA 0.843 5.502 4.660 -0.002 0.000 0.342 50 W C -1.672 174.892 176.519 0.076 0.000 1.168 50 W CA -1.516 55.794 57.345 -0.057 0.000 1.141 50 W CB 1.609 30.832 29.460 -0.396 0.000 1.445 50 W HN 0.701 nan 8.180 nan 0.000 0.560 51 I N 1.703 122.669 120.570 0.661 0.000 2.647 51 I HA 0.413 4.582 4.170 -0.003 0.000 0.295 51 I C -1.778 174.652 176.117 0.522 0.000 1.078 51 I CA -1.134 60.529 61.300 0.604 0.000 1.048 51 I CB 2.666 40.883 38.000 0.363 0.000 1.239 51 I HN 0.479 nan 8.210 nan 0.000 0.421 52 Y N 9.018 129.488 120.300 0.283 0.000 2.491 52 Y HA 0.526 5.075 4.550 -0.001 0.000 0.334 52 Y C -2.224 173.620 175.900 -0.093 0.000 0.969 52 Y CA -2.463 55.545 58.100 -0.153 0.000 1.241 52 Y CB 1.152 39.350 38.460 -0.437 0.000 1.105 52 Y HN 0.416 nan 8.280 nan 0.000 0.503 53 P HA -0.059 nan 4.420 nan 0.000 0.225 53 P C 1.539 178.622 177.300 -0.362 0.000 1.148 53 P CA 1.586 64.424 63.100 -0.437 0.000 0.779 53 P CB 0.323 31.496 31.700 -0.879 0.000 0.780 54 G N 1.114 109.509 108.800 -0.676 0.000 2.442 54 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.219 54 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.219 54 G C 1.126 176.010 174.900 -0.027 0.000 1.141 54 G CA 1.177 46.092 45.100 -0.309 0.000 0.763 54 G HN 0.409 nan 8.290 nan 0.000 0.554 55 N N -1.292 117.455 118.700 0.079 0.000 2.160 55 N HA 0.046 4.784 4.740 -0.003 0.000 0.226 55 N C 0.990 176.658 175.510 0.264 0.000 1.256 55 N CA 0.622 53.752 53.050 0.134 0.000 0.890 55 N CB 0.021 38.511 38.487 0.005 0.000 1.116 55 N HN 0.885 nan 8.380 nan 0.000 0.517 56 V N -2.373 117.670 119.914 0.215 0.000 3.669 56 V HA -0.313 3.805 4.120 -0.003 0.000 0.202 56 V C -0.256 176.046 176.094 0.347 0.000 0.483 56 V CA 1.065 63.511 62.300 0.245 0.000 1.003 56 V CB -3.150 28.784 31.823 0.184 0.000 1.111 56 V HN 0.536 nan 8.190 nan 0.000 1.168 57 H N 0.898 120.111 119.070 0.239 0.000 2.815 57 H HA 0.697 5.252 4.556 -0.003 0.000 0.350 57 H C 0.538 176.051 175.328 0.310 0.000 1.080 57 H CA 0.308 56.511 56.048 0.259 0.000 1.433 57 H CB 1.565 31.528 29.762 0.335 0.000 1.432 57 H HN 0.957 nan 8.280 nan 0.000 0.592 58 A N 3.213 126.057 122.820 0.041 0.000 2.475 58 A HA 0.374 4.693 4.320 -0.003 0.000 0.301 58 A C -1.000 175.992 177.584 -0.985 0.000 1.059 58 A CA -0.681 51.139 52.037 -0.362 0.000 0.710 58 A CB 2.420 21.255 19.000 -0.276 0.000 1.288 58 A HN 0.737 nan 8.150 nan 0.000 0.408 59 Q N 0.592 119.460 119.800 -1.552 0.000 2.359 59 Q HA 0.671 5.009 4.340 -0.003 0.000 0.274 59 Q C -2.105 173.225 176.000 -1.117 0.000 1.074 59 Q CA -0.532 54.462 55.803 -1.350 0.000 0.810 59 Q CB 1.868 29.800 28.738 -1.343 0.000 1.342 59 Q HN 0.712 nan 8.270 nan 0.000 0.427 60 Y N 0.632 120.761 120.300 -0.284 0.000 2.536 60 Y HA 0.328 4.876 4.550 -0.003 0.000 0.347 60 Y C 0.174 176.047 175.900 -0.045 0.000 1.000 60 Y CA -1.344 56.608 58.100 -0.247 0.000 1.051 60 Y CB 1.159 39.519 38.460 -0.167 0.000 1.259 60 Y HN 0.595 nan 8.280 nan 0.000 0.468 61 N N 2.041 120.797 118.700 0.093 0.000 2.440 61 N HA -0.055 4.684 4.740 -0.003 0.000 0.265 61 N C 0.592 176.301 175.510 0.333 0.000 1.239 61 N CA 0.560 53.828 53.050 0.363 0.000 0.909 61 N CB 0.560 39.316 38.487 0.448 0.000 1.066 61 N HN 0.815 nan 8.380 nan 0.000 0.474 62 E N 2.901 123.254 120.200 0.255 0.000 2.265 62 E HA -0.164 4.185 4.350 -0.003 0.000 0.196 62 E C 0.953 177.621 176.600 0.114 0.000 0.996 62 E CA 0.857 57.358 56.400 0.168 0.000 0.832 62 E CB 0.212 29.988 29.700 0.126 0.000 0.756 62 E HN 0.626 nan 8.360 nan 0.000 0.491 63 K N 0.040 120.490 120.400 0.083 0.000 2.280 63 K HA -0.105 4.213 4.320 -0.003 0.000 0.202 63 K C 1.316 177.780 176.600 -0.226 0.000 1.047 63 K CA 0.815 57.047 56.287 -0.091 0.000 0.942 63 K CB -0.056 32.337 32.500 -0.179 0.000 0.739 63 K HN 0.134 nan 8.250 nan 0.000 0.457 64 F N 1.432 121.397 119.950 0.024 0.000 2.748 64 F HA 0.036 4.563 4.527 -0.001 0.000 0.299 64 F C 0.417 176.197 175.800 -0.033 0.000 1.154 64 F CA 0.333 58.325 58.000 -0.014 0.000 1.446 64 F CB 0.060 39.029 39.000 -0.052 0.000 1.112 64 F HN -0.162 nan 8.300 nan 0.000 0.584 65 K N 0.503 120.959 120.400 0.093 0.000 3.077 65 K HA -0.243 4.075 4.320 -0.003 0.000 0.264 65 K C 1.203 177.821 176.600 0.030 0.000 1.008 65 K CA 0.753 57.069 56.287 0.047 0.000 0.740 65 K CB -2.218 30.293 32.500 0.018 0.000 1.273 65 K HN 0.629 nan 8.250 nan 0.000 0.477 66 G N -0.180 108.632 108.800 0.019 0.000 2.184 66 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.264 66 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.264 66 G C 0.973 175.802 174.900 -0.119 0.000 0.975 66 G CA 0.708 45.775 45.100 -0.056 0.000 0.642 66 G HN 0.488 nan 8.290 nan 0.000 0.536 67 R N -0.610 119.852 120.500 -0.064 0.000 2.235 67 R HA 0.195 4.534 4.340 -0.003 0.000 0.213 67 R C 0.774 176.947 176.300 -0.211 0.000 1.059 67 R CA 0.919 56.970 56.100 -0.082 0.000 0.997 67 R CB 0.223 30.540 30.300 0.029 0.000 0.884 67 R HN 0.371 nan 8.270 nan 0.000 0.462 68 V N 1.244 120.933 119.914 -0.374 0.000 2.427 68 V HA 0.219 4.337 4.120 -0.003 0.000 0.286 68 V C 0.025 175.611 176.094 -0.848 0.000 1.034 68 V CA -0.319 61.630 62.300 -0.585 0.000 0.893 68 V CB 1.846 33.253 31.823 -0.694 0.000 0.982 68 V HN 0.021 nan 8.190 nan 0.000 0.452 69 T N 6.177 120.403 114.554 -0.546 0.000 2.841 69 T HA 0.654 5.002 4.350 -0.003 0.000 0.285 69 T C -0.477 174.138 174.700 -0.141 0.000 0.991 69 T CA -0.177 61.713 62.100 -0.350 0.000 0.966 69 T CB 1.076 69.833 68.868 -0.184 0.000 0.962 69 T HN 0.382 nan 8.240 nan 0.000 0.438 70 I N 3.559 124.215 120.570 0.144 0.000 2.404 70 I HA 0.550 4.718 4.170 -0.003 0.000 0.293 70 I C 0.523 176.771 176.117 0.218 0.000 0.992 70 I CA -0.626 60.774 61.300 0.167 0.000 1.149 70 I CB 1.987 40.165 38.000 0.296 0.000 1.315 70 I HN 0.688 nan 8.210 nan 0.000 0.446 71 T N 2.256 116.953 114.554 0.238 0.000 2.887 71 T HA 0.922 5.271 4.350 -0.003 0.000 0.292 71 T C -0.791 174.130 174.700 0.367 0.000 1.087 71 T CA -0.974 61.280 62.100 0.256 0.000 1.009 71 T CB 2.284 71.259 68.868 0.179 0.000 1.203 71 T HN 0.715 nan 8.240 nan 0.000 0.518 72 A N 0.771 123.796 122.820 0.341 0.000 2.488 72 A HA 0.665 4.984 4.320 -0.003 0.000 0.298 72 A C -1.540 176.253 177.584 0.348 0.000 1.044 72 A CA -0.712 51.571 52.037 0.409 0.000 0.693 72 A CB 1.787 21.028 19.000 0.403 0.000 1.272 72 A HN 0.833 nan 8.150 nan 0.000 0.402 73 D N 1.842 122.440 120.400 0.331 0.000 2.454 73 D HA 0.281 4.919 4.640 -0.003 0.000 0.225 73 D C 0.692 177.063 176.300 0.119 0.000 1.081 73 D CA -0.223 53.899 54.000 0.203 0.000 0.864 73 D CB 1.062 41.981 40.800 0.199 0.000 1.040 73 D HN 0.513 nan 8.370 nan 0.000 0.517 74 K N 0.991 121.494 120.400 0.172 0.000 2.209 74 K HA -0.107 4.211 4.320 -0.003 0.000 0.204 74 K C 1.847 178.450 176.600 0.004 0.000 1.048 74 K CA 1.038 57.420 56.287 0.160 0.000 0.940 74 K CB 0.157 32.755 32.500 0.164 0.000 0.729 74 K HN 0.395 nan 8.250 nan 0.000 0.451 75 S N 0.233 115.932 115.700 -0.001 0.000 2.447 75 S HA -0.098 4.371 4.470 -0.003 0.000 0.233 75 S C 1.803 176.354 174.600 -0.081 0.000 1.006 75 S CA 1.455 59.638 58.200 -0.028 0.000 0.957 75 S CB -0.260 62.937 63.200 -0.005 0.000 0.773 75 S HN 0.360 nan 8.310 nan 0.000 0.507 76 T N -3.107 111.370 114.554 -0.128 0.000 3.043 76 T HA 0.374 4.723 4.350 -0.003 0.000 0.272 76 T C 0.396 174.878 174.700 -0.364 0.000 0.990 76 T CA 0.291 62.285 62.100 -0.176 0.000 0.897 76 T CB -0.289 68.523 68.868 -0.094 0.000 1.111 76 T HN 0.230 nan 8.240 nan 0.000 0.529 77 S N 1.177 116.495 115.700 -0.637 0.000 3.631 77 S HA -0.129 4.339 4.470 -0.003 0.000 0.366 77 S C 0.060 173.937 174.600 -1.205 0.000 0.993 77 S CA 0.872 58.193 58.200 -1.464 0.000 1.167 77 S CB -2.021 60.624 63.200 -0.924 0.000 0.909 77 S HN 0.844 nan 8.310 nan 0.000 0.478 78 T N 1.407 115.512 114.554 -0.749 0.000 2.824 78 T HA 0.720 5.068 4.350 -0.003 0.000 0.282 78 T C 0.097 174.720 174.700 -0.128 0.000 0.993 78 T CA 0.062 61.936 62.100 -0.377 0.000 0.967 78 T CB 1.874 70.543 68.868 -0.332 0.000 0.960 78 T HN 0.548 nan 8.240 nan 0.000 0.441 79 A N 2.870 125.694 122.820 0.007 0.000 2.306 79 A HA 0.882 5.201 4.320 -0.003 0.000 0.330 79 A C -1.534 176.029 177.584 -0.035 0.000 1.146 79 A CA -0.646 51.520 52.037 0.216 0.000 0.827 79 A CB 0.726 19.994 19.000 0.446 0.000 1.178 79 A HN 0.816 nan 8.150 nan 0.000 0.490 80 Y N 0.292 120.782 120.300 0.317 0.000 2.492 80 Y HA 0.601 5.152 4.550 0.001 0.000 0.346 80 Y C -0.062 175.727 175.900 -0.185 0.000 0.997 80 Y CA -0.781 57.377 58.100 0.095 0.000 1.025 80 Y CB 2.299 40.768 38.460 0.016 0.000 1.263 80 Y HN 0.585 nan 8.280 nan 0.000 0.454 81 M N 3.386 122.681 119.600 -0.509 0.000 2.190 81 M HA 0.359 4.837 4.480 -0.003 0.000 0.312 81 M C -1.542 174.444 176.300 -0.522 0.000 0.990 81 M CA -0.374 54.416 55.300 -0.851 0.000 0.927 81 M CB 1.627 33.084 32.600 -1.905 0.000 1.571 81 M HN 0.947 nan 8.290 nan 0.000 0.427 82 E N 4.301 124.279 120.200 -0.371 0.000 2.171 82 E HA 0.532 4.881 4.350 -0.003 0.000 0.271 82 E C -1.985 174.423 176.600 -0.319 0.000 0.916 82 E CA -0.725 55.498 56.400 -0.295 0.000 0.774 82 E CB 1.804 31.382 29.700 -0.204 0.000 1.128 82 E HN 0.632 nan 8.360 nan 0.000 0.403 83 L N 4.277 125.323 121.223 -0.295 0.000 2.349 83 L HA 0.444 4.783 4.340 -0.003 0.000 0.278 83 L C -0.764 176.010 176.870 -0.160 0.000 0.996 83 L CA -0.250 54.442 54.840 -0.246 0.000 0.825 83 L CB 1.481 43.381 42.059 -0.266 0.000 1.243 83 L HN 0.608 nan 8.230 nan 0.000 0.412 84 S N 2.029 117.658 115.700 -0.119 0.000 2.747 84 S HA 0.674 5.142 4.470 -0.003 0.000 0.300 84 S C 0.224 174.799 174.600 -0.041 0.000 1.121 84 S CA -0.079 58.072 58.200 -0.082 0.000 0.995 84 S CB 1.294 64.443 63.200 -0.084 0.000 1.113 84 S HN 0.782 nan 8.310 nan 0.000 0.547 85 S N 0.191 115.872 115.700 -0.032 0.000 3.524 85 S HA -0.122 4.347 4.470 -0.003 0.000 0.377 85 S C 0.172 174.774 174.600 0.004 0.000 0.949 85 S CA 0.194 58.386 58.200 -0.013 0.000 1.264 85 S CB -1.968 61.226 63.200 -0.009 0.000 0.918 85 S HN 0.606 nan 8.310 nan 0.000 0.517 86 L N 1.168 122.392 121.223 0.001 0.000 2.485 86 L HA 0.212 4.550 4.340 -0.003 0.000 0.275 86 L C 1.156 178.045 176.870 0.032 0.000 1.207 86 L CA 0.582 55.435 54.840 0.021 0.000 0.855 86 L CB 0.255 42.321 42.059 0.011 0.000 1.114 86 L HN 0.371 nan 8.230 nan 0.000 0.485 87 R N 0.471 121.002 120.500 0.052 0.000 2.854 87 R HA 0.258 4.596 4.340 -0.003 0.000 0.271 87 R C 1.005 177.343 176.300 0.065 0.000 0.994 87 R CA -0.270 55.858 56.100 0.047 0.000 0.945 87 R CB 1.691 32.015 30.300 0.042 0.000 1.194 87 R HN 0.733 nan 8.270 nan 0.000 0.476 88 S N 0.408 116.140 115.700 0.053 0.000 2.402 88 S HA -0.208 4.261 4.470 -0.003 0.000 0.233 88 S C 1.159 175.809 174.600 0.085 0.000 1.030 88 S CA 1.544 59.785 58.200 0.067 0.000 1.003 88 S CB -0.190 63.036 63.200 0.043 0.000 0.813 88 S HN 0.627 nan 8.310 nan 0.000 0.477 89 E N 1.537 121.780 120.200 0.073 0.000 2.401 89 E HA -0.027 4.321 4.350 -0.003 0.000 0.199 89 E C 1.077 177.749 176.600 0.120 0.000 1.023 89 E CA 0.951 57.399 56.400 0.080 0.000 0.859 89 E CB -0.259 29.473 29.700 0.054 0.000 0.780 89 E HN 0.600 nan 8.360 nan 0.000 0.523 90 D N 0.088 120.579 120.400 0.151 0.000 2.349 90 D HA -0.026 4.612 4.640 -0.003 0.000 0.224 90 D C -0.102 176.364 176.300 0.278 0.000 1.029 90 D CA 0.422 54.566 54.000 0.240 0.000 0.879 90 D CB -0.049 40.886 40.800 0.226 0.000 0.906 90 D HN 0.031 nan 8.370 nan 0.000 0.528 91 T N 1.539 116.213 114.554 0.200 0.000 2.793 91 T HA 0.402 4.751 4.350 -0.003 0.000 0.289 91 T C 0.259 175.062 174.700 0.172 0.000 0.956 91 T CA 0.075 62.295 62.100 0.200 0.000 1.177 91 T CB 0.690 69.660 68.868 0.170 0.000 0.897 91 T HN 0.154 nan 8.240 nan 0.000 0.533 92 A N 3.194 126.129 122.820 0.193 0.000 2.544 92 A HA 0.599 4.917 4.320 -0.003 0.000 0.291 92 A C -1.149 176.456 177.584 0.035 0.000 1.055 92 A CA -0.812 51.243 52.037 0.031 0.000 0.651 92 A CB 0.860 19.735 19.000 -0.208 0.000 1.296 92 A HN 0.545 nan 8.150 nan 0.000 0.431 93 V N 1.208 121.070 119.914 -0.087 0.000 2.407 93 V HA 0.416 4.534 4.120 -0.003 0.000 0.278 93 V C -1.027 174.875 176.094 -0.320 0.000 1.037 93 V CA 0.021 62.239 62.300 -0.135 0.000 0.900 93 V CB 0.520 32.231 31.823 -0.186 0.000 0.983 93 V HN 0.659 nan 8.190 nan 0.000 0.459 94 Y N 4.392 124.604 120.300 -0.147 0.000 2.330 94 Y HA 0.596 5.144 4.550 -0.004 0.000 0.336 94 Y C -0.360 175.500 175.900 -0.067 0.000 1.036 94 Y CA -0.355 57.757 58.100 0.021 0.000 1.125 94 Y CB 1.331 39.865 38.460 0.123 0.000 1.194 94 Y HN 0.527 nan 8.280 nan 0.000 0.469 95 Y N 1.654 122.176 120.300 0.370 0.000 2.446 95 Y HA 0.512 5.059 4.550 -0.005 0.000 0.345 95 Y C 0.087 175.923 175.900 -0.107 0.000 0.984 95 Y CA -1.532 56.699 58.100 0.218 0.000 1.058 95 Y CB 1.305 39.972 38.460 0.344 0.000 1.220 95 Y HN 0.711 nan 8.280 nan 0.000 0.455 96 c N 0.788 119.168 118.600 -0.366 0.000 2.364 96 c HA 1.005 5.573 4.570 -0.003 0.000 0.356 96 c C 0.008 173.803 174.090 -0.491 0.000 1.201 96 c CA -0.708 55.087 56.329 -0.890 0.000 2.227 96 c CB 0.124 41.884 42.510 -1.249 0.000 2.387 96 c HN 1.015 nan 8.230 nan 0.000 0.546 97 A N 2.538 125.000 122.820 -0.598 0.000 2.517 97 A HA 0.765 5.083 4.320 -0.003 0.000 0.297 97 A C -0.730 176.678 177.584 -0.295 0.000 1.050 97 A CA -0.567 51.046 52.037 -0.706 0.000 0.694 97 A CB 1.058 19.037 19.000 -1.702 0.000 1.277 97 A HN 1.011 nan 8.150 nan 0.000 0.400 98 R N 1.268 121.699 120.500 -0.115 0.000 2.297 98 R HA 0.534 4.873 4.340 -0.003 0.000 0.308 98 R C -0.152 176.290 176.300 0.236 0.000 1.029 98 R CA -0.004 56.136 56.100 0.068 0.000 0.929 98 R CB 1.093 31.317 30.300 -0.127 0.000 1.046 98 R HN 0.752 nan 8.270 nan 0.000 0.461 99 S N 4.513 120.432 115.700 0.365 0.000 2.525 99 S HA 0.437 4.906 4.470 -0.003 0.000 0.278 99 S C -1.440 173.402 174.600 0.404 0.000 1.234 99 S CA -0.505 57.839 58.200 0.239 0.000 1.058 99 S CB 0.679 63.955 63.200 0.127 0.000 0.983 99 S HN 0.662 nan 8.310 nan 0.000 0.495 100 W N 4.227 125.515 121.300 -0.020 0.000 3.662 100 W HA 0.141 4.804 4.660 0.005 0.000 0.308 100 W C -0.955 175.508 176.519 -0.093 0.000 1.128 100 W CA -0.354 56.995 57.345 0.007 0.000 1.305 100 W CB 0.530 30.067 29.460 0.128 0.000 1.097 100 W HN 0.833 nan 8.180 nan 0.000 0.393 101 E N 2.478 122.517 120.200 -0.268 0.000 2.197 101 E HA -0.161 4.187 4.350 -0.003 0.000 0.184 101 E C 0.468 176.950 176.600 -0.197 0.000 1.439 101 E CA 2.238 58.502 56.400 -0.226 0.000 0.688 101 E CB -1.148 28.482 29.700 -0.116 0.000 1.090 101 E HN 0.947 nan 8.360 nan 0.000 0.341 102 G N -0.206 108.371 108.800 -0.371 0.000 2.500 102 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.209 102 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.209 102 G C -0.929 173.639 174.900 -0.553 0.000 1.283 102 G CA -0.474 44.351 45.100 -0.457 0.000 0.960 102 G HN 0.133 nan 8.290 nan 0.000 0.528 103 F N 1.484 121.410 119.950 -0.040 0.000 2.451 103 F HA 0.501 5.025 4.527 -0.005 0.000 0.367 103 F C -1.344 174.466 175.800 0.018 0.000 1.100 103 F CA -1.969 55.952 58.000 -0.132 0.000 1.171 103 F CB 1.878 40.638 39.000 -0.400 0.000 1.405 103 F HN 0.162 nan 8.300 nan 0.000 0.482 104 P HA -0.078 nan 4.420 nan 0.000 0.221 104 P C -0.715 176.420 177.300 -0.275 0.000 1.150 104 P CA 1.364 64.400 63.100 -0.106 0.000 0.800 104 P CB 0.206 31.772 31.700 -0.223 0.000 0.787 105 Y N -2.182 118.174 120.300 0.094 0.000 2.442 105 Y HA 0.478 5.031 4.550 0.004 0.000 0.344 105 Y C -0.546 175.342 175.900 -0.020 0.000 0.976 105 Y CA -0.821 57.329 58.100 0.083 0.000 1.040 105 Y CB 1.236 39.659 38.460 -0.062 0.000 1.228 105 Y HN -0.169 nan 8.280 nan 0.000 0.451 106 W N 0.803 122.161 121.300 0.097 0.000 2.936 106 W HA 0.693 5.349 4.660 -0.008 0.000 0.338 106 W C 0.335 176.892 176.519 0.064 0.000 1.121 106 W CA -1.304 56.048 57.345 0.011 0.000 1.209 106 W CB 1.458 30.862 29.460 -0.094 0.000 1.420 106 W HN 0.715 nan 8.180 nan 0.000 0.516 107 G N 1.177 110.148 108.800 0.284 0.000 2.653 107 G HA2 0.206 4.164 3.960 -0.003 0.000 0.265 107 G HA3 0.206 4.164 3.960 -0.003 0.000 0.265 107 G C 0.684 175.793 174.900 0.348 0.000 1.237 107 G CA -0.285 44.957 45.100 0.237 0.000 0.946 107 G HN 0.532 nan 8.290 nan 0.000 0.522 108 Q N -0.345 119.601 119.800 0.243 0.000 2.432 108 Q HA 0.246 4.585 4.340 -0.003 0.000 0.205 108 Q C 0.826 176.968 176.000 0.237 0.000 0.945 108 Q CA 0.980 56.920 55.803 0.228 0.000 0.924 108 Q CB -0.252 28.564 28.738 0.131 0.000 1.016 108 Q HN 1.830 nan 8.270 nan 0.000 0.503 109 G N 0.205 109.097 108.800 0.153 0.000 2.692 109 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.686 109 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.686 109 G C -0.940 173.915 174.900 -0.076 0.000 1.243 109 G CA -0.275 44.676 45.100 -0.249 0.000 0.782 109 G HN 0.201 nan 8.290 nan 0.000 0.625 110 T N 1.913 116.428 114.554 -0.065 0.000 2.890 110 T HA 0.612 4.961 4.350 -0.003 0.000 0.295 110 T C 0.285 175.024 174.700 0.066 0.000 0.993 110 T CA -0.149 61.975 62.100 0.041 0.000 0.979 110 T CB 1.536 70.470 68.868 0.111 0.000 0.967 110 T HN 0.800 nan 8.240 nan 0.000 0.441 111 T N 3.208 117.787 114.554 0.042 0.000 2.814 111 T HA 0.419 4.767 4.350 -0.003 0.000 0.297 111 T C 0.054 174.810 174.700 0.093 0.000 0.956 111 T CA -0.302 61.840 62.100 0.069 0.000 1.123 111 T CB 0.433 69.317 68.868 0.026 0.000 0.902 111 T HN 0.327 nan 8.240 nan 0.000 0.528 112 V N 4.296 124.311 119.914 0.168 0.000 2.444 112 V HA 0.397 4.516 4.120 -0.003 0.000 0.294 112 V C 0.223 176.407 176.094 0.150 0.000 1.022 112 V CA -0.803 61.567 62.300 0.117 0.000 0.850 112 V CB 1.983 33.829 31.823 0.039 0.000 0.992 112 V HN 0.931 nan 8.190 nan 0.000 0.426 113 T N 4.565 119.188 114.554 0.115 0.000 2.771 113 T HA 0.568 4.916 4.350 -0.003 0.000 0.281 113 T C -0.335 174.474 174.700 0.182 0.000 0.982 113 T CA -0.362 61.835 62.100 0.162 0.000 0.978 113 T CB 1.516 70.468 68.868 0.141 0.000 0.930 113 T HN 0.346 nan 8.240 nan 0.000 0.447 114 V N 3.193 123.219 119.914 0.186 0.000 2.378 114 V HA 0.774 4.892 4.120 -0.003 0.000 0.288 114 V C -0.020 176.168 176.094 0.156 0.000 1.016 114 V CA -0.491 61.900 62.300 0.152 0.000 0.840 114 V CB 1.295 33.183 31.823 0.109 0.000 0.994 114 V HN 0.921 nan 8.190 nan 0.000 0.431 115 S N 2.728 118.515 115.700 0.146 0.000 2.547 115 S HA 0.383 4.852 4.470 -0.003 0.000 0.270 115 S C 0.658 175.224 174.600 -0.058 0.000 1.150 115 S CA -0.223 58.005 58.200 0.045 0.000 0.850 115 S CB 2.309 65.547 63.200 0.064 0.000 1.118 115 S HN 0.562 nan 8.310 nan 0.000 0.461 116 S N 1.646 117.274 115.700 -0.121 0.000 2.522 116 S HA 0.271 4.740 4.470 -0.003 0.000 0.227 116 S C 0.970 175.426 174.600 -0.240 0.000 0.986 116 S CA 0.492 58.611 58.200 -0.134 0.000 0.929 116 S CB -0.315 62.825 63.200 -0.101 0.000 0.769 116 S HN 0.939 nan 8.310 nan 0.000 0.529 117 A N 1.551 124.089 122.820 -0.471 0.000 2.425 117 A HA 0.518 4.836 4.320 -0.003 0.000 0.242 117 A C 0.453 177.673 177.584 -0.608 0.000 1.077 117 A CA -0.121 51.504 52.037 -0.687 0.000 0.781 117 A CB 0.277 18.584 19.000 -1.156 0.000 1.020 117 A HN 0.267 nan 8.150 nan 0.000 0.494 118 S N -0.266 115.248 115.700 -0.311 0.000 2.593 118 S HA 0.493 4.961 4.470 -0.003 0.000 0.297 118 S C 0.136 174.845 174.600 0.183 0.000 1.112 118 S CA -0.488 57.693 58.200 -0.032 0.000 1.043 118 S CB 1.329 64.528 63.200 -0.002 0.000 1.054 118 S HN 0.779 nan 8.310 nan 0.000 0.516 119 T N 3.286 118.031 114.554 0.317 0.000 2.905 119 T HA 0.112 4.461 4.350 -0.003 0.000 0.299 119 T C -0.012 174.857 174.700 0.283 0.000 1.024 119 T CA 0.653 62.982 62.100 0.383 0.000 1.151 119 T CB -0.186 68.831 68.868 0.247 0.000 0.987 119 T HN 0.451 nan 8.240 nan 0.000 0.535 120 K N 1.643 122.246 120.400 0.339 0.000 2.550 120 K HA 0.499 4.818 4.320 -0.003 0.000 0.252 120 K C -0.057 176.666 176.600 0.205 0.000 0.943 120 K CA -0.695 55.727 56.287 0.225 0.000 0.806 120 K CB 1.623 34.223 32.500 0.167 0.000 1.289 120 K HN 0.737 nan 8.250 nan 0.000 0.435 121 G N 3.389 112.280 108.800 0.151 0.000 2.507 121 G HA2 0.378 4.337 3.960 -0.003 0.000 0.271 121 G HA3 0.378 4.337 3.960 -0.003 0.000 0.271 121 G C -2.469 172.423 174.900 -0.013 0.000 1.189 121 G CA -1.077 44.068 45.100 0.075 0.000 0.859 121 G HN 0.390 nan 8.290 nan 0.000 0.542 122 P HA 0.188 nan 4.420 nan 0.000 0.275 122 P C -0.182 177.044 177.300 -0.123 0.000 1.228 122 P CA -0.292 62.769 63.100 -0.066 0.000 0.786 122 P CB 1.247 32.845 31.700 -0.170 0.000 0.927 123 S N 0.894 116.493 115.700 -0.168 0.000 2.548 123 S HA 0.285 4.753 4.470 -0.003 0.000 0.277 123 S C 0.122 174.328 174.600 -0.656 0.000 1.315 123 S CA -0.443 57.495 58.200 -0.436 0.000 1.050 123 S CB 0.280 63.191 63.200 -0.481 0.000 0.918 123 S HN 0.210 nan 8.310 nan 0.000 0.497 124 V N 4.660 124.161 119.914 -0.687 0.000 2.378 124 V HA 0.479 4.597 4.120 -0.003 0.000 0.288 124 V C -0.861 174.946 176.094 -0.480 0.000 1.016 124 V CA -0.536 61.475 62.300 -0.481 0.000 0.840 124 V CB 0.388 32.063 31.823 -0.247 0.000 0.994 124 V HN 0.779 nan 8.190 nan 0.000 0.431 125 F N 6.041 126.012 119.950 0.034 0.000 2.495 125 F HA 0.599 5.125 4.527 -0.002 0.000 0.327 125 F C -2.082 173.756 175.800 0.062 0.000 1.103 125 F CA -2.705 55.321 58.000 0.044 0.000 0.949 125 F CB 2.440 41.468 39.000 0.047 0.000 1.142 125 F HN 0.294 nan 8.300 nan 0.000 0.457 126 P HA 0.167 nan 4.420 nan 0.000 0.275 126 P C -0.955 176.457 177.300 0.186 0.000 1.227 126 P CA -0.151 63.069 63.100 0.201 0.000 0.781 126 P CB 1.290 33.090 31.700 0.165 0.000 0.906 127 L N 2.245 123.580 121.223 0.186 0.000 2.321 127 L HA 0.460 4.799 4.340 -0.003 0.000 0.272 127 L C 0.817 177.756 176.870 0.114 0.000 1.050 127 L CA -0.823 54.102 54.840 0.141 0.000 0.893 127 L CB 0.745 42.893 42.059 0.149 0.000 1.272 127 L HN 0.362 nan 8.230 nan 0.000 0.435 128 A N 5.276 128.150 122.820 0.090 0.000 2.388 128 A HA 0.583 4.902 4.320 -0.003 0.000 0.257 128 A C -2.173 175.438 177.584 0.046 0.000 1.095 128 A CA -1.079 51.003 52.037 0.076 0.000 0.791 128 A CB -0.185 18.857 19.000 0.069 0.000 1.029 128 A HN 0.395 nan 8.150 nan 0.000 0.489 129 P HA 0.195 nan 4.420 nan 0.000 0.276 129 P C 0.053 177.364 177.300 0.018 0.000 1.243 129 P CA 0.230 63.334 63.100 0.007 0.000 0.768 129 P CB 1.738 33.431 31.700 -0.012 0.000 0.856 130 S N 2.024 117.732 115.700 0.012 0.000 4.569 130 S HA 0.556 5.024 4.470 -0.003 0.000 0.161 130 S C -0.140 174.465 174.600 0.009 0.000 1.104 130 S CA 0.330 58.538 58.200 0.014 0.000 1.153 130 S CB 0.236 63.446 63.200 0.017 0.000 2.018 130 S HN 0.572 nan 8.310 nan 0.000 0.800 138 T N 1.372 115.918 114.554 -0.015 0.000 2.797 138 T HA 0.730 5.078 4.350 -0.003 0.000 0.279 138 T C -0.003 174.676 174.700 -0.034 0.000 0.991 138 T CA 0.223 62.307 62.100 -0.028 0.000 0.979 138 T CB 1.938 70.790 68.868 -0.027 0.000 0.943 138 T HN 0.674 nan 8.240 nan 0.000 0.444 139 A N 2.173 124.959 122.820 -0.056 0.000 2.337 139 A HA 0.883 5.202 4.320 -0.003 0.000 0.329 139 A C -0.175 177.346 177.584 -0.105 0.000 1.146 139 A CA -0.855 51.142 52.037 -0.067 0.000 0.800 139 A CB 0.906 19.866 19.000 -0.066 0.000 1.220 139 A HN 1.008 nan 8.150 nan 0.000 0.472 140 A N 1.424 124.194 122.820 -0.082 0.000 2.317 140 A HA 0.783 5.101 4.320 -0.003 0.000 0.327 140 A C -0.511 177.012 177.584 -0.101 0.000 1.178 140 A CA -0.401 51.580 52.037 -0.094 0.000 0.817 140 A CB 0.333 19.314 19.000 -0.032 0.000 1.189 140 A HN 1.918 nan 8.150 nan 0.000 0.489 141 L N -0.358 120.770 121.223 -0.160 0.000 2.491 141 L HA 1.084 5.423 4.340 -0.003 0.000 0.254 141 L C -0.030 176.791 176.870 -0.082 0.000 1.048 141 L CA -0.086 54.689 54.840 -0.109 0.000 0.855 141 L CB 1.514 43.476 42.059 -0.162 0.000 1.466 141 L HN 1.256 nan 8.230 nan 0.000 0.409 142 G N -1.286 107.592 108.800 0.130 0.000 2.489 142 G HA2 0.575 4.533 3.960 -0.003 0.000 0.305 142 G HA3 0.575 4.533 3.960 -0.003 0.000 0.305 142 G C -2.041 173.148 174.900 0.481 0.000 1.311 142 G CA -0.386 44.937 45.100 0.372 0.000 0.813 142 G HN 0.813 nan 8.290 nan 0.000 0.480 143 c N -0.429 118.435 118.600 0.439 0.000 2.547 143 c HA 0.685 5.253 4.570 -0.003 0.000 0.313 143 c C -0.487 173.726 174.090 0.204 0.000 1.191 143 c CA -0.580 55.890 56.329 0.235 0.000 1.474 143 c CB 0.784 43.320 42.510 0.043 0.000 2.081 143 c HN 0.788 nan 8.230 nan 0.000 0.476 144 L N 4.582 125.922 121.223 0.195 0.000 2.257 144 L HA 0.650 4.989 4.340 -0.003 0.000 0.290 144 L C -0.540 176.404 176.870 0.123 0.000 1.044 144 L CA 0.273 55.235 54.840 0.202 0.000 0.810 144 L CB 0.923 43.148 42.059 0.278 0.000 1.193 144 L HN 0.518 nan 8.230 nan 0.000 0.425 145 V N 6.019 126.000 119.914 0.111 0.000 2.294 145 V HA 0.451 4.570 4.120 -0.003 0.000 0.272 145 V C 0.052 176.253 176.094 0.179 0.000 1.027 145 V CA -0.595 61.733 62.300 0.047 0.000 0.823 145 V CB 0.700 32.523 31.823 -0.001 0.000 1.030 145 V HN 0.770 nan 8.190 nan 0.000 0.457 146 K N 2.910 123.385 120.400 0.125 0.000 2.316 146 K HA 0.495 4.813 4.320 -0.003 0.000 0.251 146 K C -0.819 175.885 176.600 0.173 0.000 0.934 146 K CA -0.551 55.849 56.287 0.188 0.000 0.802 146 K CB 1.309 33.945 32.500 0.227 0.000 1.171 146 K HN 0.552 nan 8.250 nan 0.000 0.426 147 D N 1.999 122.476 120.400 0.129 0.000 2.718 147 D HA -0.204 4.435 4.640 -0.003 0.000 0.242 147 D C -1.301 175.064 176.300 0.108 0.000 1.123 147 D CA 1.244 55.286 54.000 0.070 0.000 0.690 147 D CB -1.449 39.400 40.800 0.081 0.000 1.059 147 D HN 0.500 nan 8.370 nan 0.000 0.429 148 Y N -1.482 118.843 120.300 0.041 0.000 2.549 148 Y HA 0.805 5.353 4.550 -0.003 0.000 0.339 148 Y C -0.807 175.230 175.900 0.229 0.000 1.053 148 Y CA -1.684 56.397 58.100 -0.032 0.000 1.105 148 Y CB 1.579 39.819 38.460 -0.366 0.000 1.258 148 Y HN -0.032 nan 8.280 nan 0.000 0.478 149 F N 3.437 123.501 119.950 0.190 0.000 2.650 149 F HA 0.673 5.199 4.527 -0.002 0.000 0.310 149 F C -3.031 173.021 175.800 0.420 0.000 1.112 149 F CA -2.247 55.934 58.000 0.302 0.000 0.986 149 F CB 2.391 41.496 39.000 0.175 0.000 1.285 149 F HN 0.443 nan 8.300 nan 0.000 0.440 150 P HA 0.200 nan 4.420 nan 0.000 0.297 150 P C -0.913 176.320 177.300 -0.112 0.000 1.307 150 P CA -0.232 62.341 63.100 -0.879 0.000 0.773 150 P CB 0.913 32.019 31.700 -0.990 0.000 1.265 151 E N 0.266 120.246 120.200 -0.365 0.000 2.422 151 E HA 0.143 4.492 4.350 -0.003 0.000 0.260 151 E C -1.740 174.800 176.600 -0.101 0.000 1.108 151 E CA -0.635 55.638 56.400 -0.211 0.000 0.943 151 E CB -0.456 28.995 29.700 -0.415 0.000 0.961 151 E HN 0.435 nan 8.360 nan 0.000 0.443 152 P HA 0.303 nan 4.420 nan 0.000 0.288 152 P C -0.857 176.443 177.300 0.001 0.000 1.297 152 P CA -0.623 62.464 63.100 -0.022 0.000 0.864 152 P CB 1.241 32.911 31.700 -0.050 0.000 1.237 153 V N -3.020 116.831 119.914 -0.105 0.000 2.919 153 V HA 0.871 4.990 4.120 -0.003 0.000 0.316 153 V C -0.149 175.872 176.094 -0.122 0.000 1.077 153 V CA -0.715 61.473 62.300 -0.186 0.000 0.977 153 V CB 1.165 32.692 31.823 -0.494 0.000 1.039 153 V HN 0.779 nan 8.190 nan 0.000 0.441 154 T N 0.134 114.621 114.554 -0.113 0.000 2.823 154 T HA 0.814 5.163 4.350 -0.003 0.000 0.279 154 T C -0.665 173.969 174.700 -0.111 0.000 0.998 154 T CA -0.668 61.379 62.100 -0.087 0.000 0.994 154 T CB 1.470 70.296 68.868 -0.070 0.000 0.960 154 T HN 0.905 nan 8.240 nan 0.000 0.448 155 V N 3.063 122.921 119.914 -0.094 0.000 2.588 155 V HA 0.787 4.905 4.120 -0.003 0.000 0.304 155 V C 0.083 176.105 176.094 -0.119 0.000 1.042 155 V CA -0.735 61.480 62.300 -0.141 0.000 0.877 155 V CB 1.699 33.451 31.823 -0.118 0.000 0.996 155 V HN 1.288 nan 8.190 nan 0.000 0.425 156 S N 2.601 118.181 115.700 -0.200 0.000 2.667 156 S HA 0.823 5.292 4.470 -0.003 0.000 0.292 156 S C -1.731 172.695 174.600 -0.290 0.000 1.126 156 S CA -0.822 57.310 58.200 -0.113 0.000 0.881 156 S CB 1.908 65.082 63.200 -0.044 0.000 1.132 156 S HN 0.521 nan 8.310 nan 0.000 0.492 157 W N 0.801 122.106 121.300 0.009 0.000 2.656 157 W HA 0.540 5.198 4.660 -0.003 0.000 0.327 157 W C -0.171 176.370 176.519 0.037 0.000 1.041 157 W CA -0.215 57.151 57.345 0.035 0.000 1.229 157 W CB 0.946 30.433 29.460 0.046 0.000 1.397 157 W HN 0.843 nan 8.180 nan 0.000 0.479 158 N N 1.840 120.686 118.700 0.243 0.000 2.727 158 N HA -0.242 4.497 4.740 -0.003 0.000 0.249 158 N C 0.145 175.701 175.510 0.076 0.000 1.048 158 N CA 1.674 54.811 53.050 0.145 0.000 0.714 158 N CB -1.696 36.891 38.487 0.166 0.000 0.959 158 N HN 0.521 nan 8.380 nan 0.000 0.544 159 S N -2.957 112.765 115.700 0.036 0.000 3.587 159 S HA -0.137 4.331 4.470 -0.003 0.000 0.337 159 S C 1.362 175.977 174.600 0.025 0.000 1.119 159 S CA 1.736 59.942 58.200 0.011 0.000 0.976 159 S CB -1.596 61.606 63.200 0.003 0.000 0.922 159 S HN 1.675 nan 8.310 nan 0.000 0.503 160 G N -0.428 108.404 108.800 0.053 0.000 2.176 160 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.253 160 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.253 160 G C 0.881 175.818 174.900 0.061 0.000 0.979 160 G CA 0.895 46.028 45.100 0.056 0.000 0.641 160 G HN 1.717 nan 8.290 nan 0.000 0.530 161 A N -0.910 121.950 122.820 0.066 0.000 2.015 161 A HA 0.510 4.829 4.320 -0.003 0.000 0.219 161 A C 1.233 178.860 177.584 0.072 0.000 1.163 161 A CA 1.731 53.802 52.037 0.057 0.000 0.646 161 A CB 0.041 19.069 19.000 0.047 0.000 0.806 161 A HN 1.343 nan 8.150 nan 0.000 0.448 162 L N 0.851 122.144 121.223 0.118 0.000 2.295 162 L HA 0.483 4.821 4.340 -0.003 0.000 0.281 162 L C 0.838 177.766 176.870 0.098 0.000 1.018 162 L CA 0.851 55.761 54.840 0.117 0.000 0.841 162 L CB 1.268 43.442 42.059 0.192 0.000 1.218 162 L HN 0.266 nan 8.230 nan 0.000 0.424 163 T N -0.838 113.735 114.554 0.032 0.000 2.964 163 T HA 0.160 4.509 4.350 -0.003 0.000 0.250 163 T C 0.813 175.475 174.700 -0.064 0.000 0.982 163 T CA 0.445 62.547 62.100 0.002 0.000 0.959 163 T CB -0.136 68.737 68.868 0.008 0.000 1.141 163 T HN 0.484 nan 8.240 nan 0.000 0.494 164 S N 0.958 116.619 115.700 -0.065 0.000 2.525 164 S HA 0.436 4.904 4.470 -0.003 0.000 0.285 164 S C 1.628 176.128 174.600 -0.167 0.000 1.283 164 S CA 0.752 58.895 58.200 -0.095 0.000 1.072 164 S CB -0.507 62.656 63.200 -0.061 0.000 0.867 164 S HN 1.455 nan 8.310 nan 0.000 0.492 165 G N 2.995 111.661 108.800 -0.223 0.000 2.162 165 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.260 165 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.260 165 G C 0.108 174.698 174.900 -0.517 0.000 0.976 165 G CA 0.159 45.066 45.100 -0.322 0.000 0.655 165 G HN 0.987 nan 8.290 nan 0.000 0.533 166 V N 2.703 122.341 119.914 -0.460 0.000 2.530 166 V HA 0.476 4.595 4.120 -0.003 0.000 0.282 166 V C 0.166 175.937 176.094 -0.539 0.000 1.048 166 V CA -0.453 61.599 62.300 -0.412 0.000 0.997 166 V CB 1.205 32.926 31.823 -0.169 0.000 0.987 166 V HN 0.363 nan 8.190 nan 0.000 0.477 167 H N 2.470 121.445 119.070 -0.159 0.000 2.800 167 H HA 0.369 4.923 4.556 -0.003 0.000 0.322 167 H C -0.413 174.720 175.328 -0.326 0.000 0.979 167 H CA -0.477 55.382 56.048 -0.315 0.000 1.277 167 H CB 1.772 31.228 29.762 -0.510 0.000 1.484 167 H HN 0.508 nan 8.280 nan 0.000 0.512 168 T N 5.076 119.552 114.554 -0.130 0.000 2.770 168 T HA 0.267 4.616 4.350 -0.003 0.000 0.297 168 T C 0.422 175.063 174.700 -0.098 0.000 0.997 168 T CA -0.489 61.595 62.100 -0.027 0.000 0.949 168 T CB -0.061 68.844 68.868 0.062 0.000 0.941 168 T HN 0.193 nan 8.240 nan 0.000 0.457 169 F N 4.052 124.081 119.950 0.131 0.000 2.450 169 F HA 0.332 4.858 4.527 -0.002 0.000 0.339 169 F C -1.512 174.347 175.800 0.098 0.000 1.146 169 F CA -2.167 55.895 58.000 0.103 0.000 1.267 169 F CB 0.079 39.135 39.000 0.094 0.000 1.178 169 F HN 0.338 nan 8.300 nan 0.000 0.585 170 P HA 0.108 nan 4.420 nan 0.000 0.267 170 P C -0.873 176.555 177.300 0.214 0.000 1.200 170 P CA -0.321 62.894 63.100 0.192 0.000 0.772 170 P CB 0.379 32.175 31.700 0.159 0.000 0.855 171 A N 2.704 125.642 122.820 0.195 0.000 2.445 171 A HA 0.365 4.683 4.320 -0.003 0.000 0.242 171 A C -0.130 177.589 177.584 0.225 0.000 1.075 171 A CA -0.092 52.085 52.037 0.233 0.000 0.777 171 A CB 0.010 19.154 19.000 0.241 0.000 1.013 171 A HN 0.378 nan 8.150 nan 0.000 0.493 172 V N 2.636 122.673 119.914 0.204 0.000 2.555 172 V HA 0.327 4.446 4.120 -0.003 0.000 0.302 172 V C -0.319 175.835 176.094 0.099 0.000 1.038 172 V CA -0.664 61.721 62.300 0.141 0.000 0.887 172 V CB 1.483 33.351 31.823 0.076 0.000 0.991 172 V HN 0.805 nan 8.190 nan 0.000 0.434 173 L N 5.306 126.537 121.223 0.013 0.000 2.313 173 L HA 0.404 4.743 4.340 -0.003 0.000 0.282 173 L C 0.352 177.130 176.870 -0.154 0.000 1.092 173 L CA 0.379 55.075 54.840 -0.241 0.000 0.831 173 L CB 0.766 42.667 42.059 -0.264 0.000 1.159 173 L HN 0.635 nan 8.230 nan 0.000 0.442 174 Q N 2.260 121.954 119.800 -0.177 0.000 2.396 174 Q HA 0.181 4.519 4.340 -0.003 0.000 0.221 174 Q C 1.377 177.312 176.000 -0.110 0.000 1.025 174 Q CA 0.494 56.233 55.803 -0.107 0.000 0.946 174 Q CB 0.683 29.369 28.738 -0.087 0.000 1.224 174 Q HN 0.815 nan 8.270 nan 0.000 0.539 175 S N -0.498 115.158 115.700 -0.073 0.000 2.442 175 S HA -0.170 4.298 4.470 -0.003 0.000 0.236 175 S C 1.650 176.203 174.600 -0.078 0.000 1.007 175 S CA 1.342 59.502 58.200 -0.066 0.000 0.965 175 S CB -0.307 62.866 63.200 -0.045 0.000 0.773 175 S HN 0.627 nan 8.310 nan 0.000 0.504 176 S N 0.776 116.425 115.700 -0.084 0.000 2.515 176 S HA 0.327 4.795 4.470 -0.003 0.000 0.231 176 S C 1.767 176.288 174.600 -0.132 0.000 0.987 176 S CA 0.644 58.790 58.200 -0.090 0.000 0.936 176 S CB -0.907 62.250 63.200 -0.072 0.000 0.766 176 S HN 1.492 nan 8.310 nan 0.000 0.528 177 G N 0.461 109.161 108.800 -0.168 0.000 2.176 177 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.253 177 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.253 177 G C -0.094 174.637 174.900 -0.281 0.000 0.979 177 G CA 0.269 45.230 45.100 -0.231 0.000 0.641 177 G HN 0.536 nan 8.290 nan 0.000 0.530 178 L N -0.285 120.799 121.223 -0.233 0.000 2.344 178 L HA 0.708 5.047 4.340 -0.003 0.000 0.272 178 L C 0.531 177.190 176.870 -0.352 0.000 1.035 178 L CA -1.504 53.221 54.840 -0.192 0.000 0.807 178 L CB 0.883 42.894 42.059 -0.080 0.000 1.237 178 L HN 0.074 nan 8.230 nan 0.000 0.442 179 Y N -0.157 119.931 120.300 -0.354 0.000 2.354 179 Y HA 0.488 5.037 4.550 -0.002 0.000 0.322 179 Y C 0.349 175.971 175.900 -0.462 0.000 1.253 179 Y CA -0.233 57.563 58.100 -0.507 0.000 1.272 179 Y CB 1.798 39.721 38.460 -0.895 0.000 1.255 179 Y HN 0.450 nan 8.280 nan 0.000 0.500 180 S N 1.737 117.447 115.700 0.017 0.000 2.533 180 S HA 0.750 5.219 4.470 -0.003 0.000 0.271 180 S C -1.752 172.989 174.600 0.236 0.000 1.143 180 S CA -0.802 57.497 58.200 0.165 0.000 0.891 180 S CB 1.696 64.963 63.200 0.112 0.000 1.105 180 S HN 0.543 nan 8.310 nan 0.000 0.468 181 L N -0.812 120.582 121.223 0.284 0.000 2.568 181 L HA 0.966 5.304 4.340 -0.003 0.000 0.257 181 L C -0.746 176.266 176.870 0.237 0.000 1.024 181 L CA -0.519 54.474 54.840 0.256 0.000 0.854 181 L CB 1.521 43.752 42.059 0.285 0.000 1.460 181 L HN 0.457 nan 8.230 nan 0.000 0.409 182 S N 0.033 115.899 115.700 0.278 0.000 2.532 182 S HA 0.791 5.259 4.470 -0.003 0.000 0.301 182 S C -0.850 173.998 174.600 0.414 0.000 1.083 182 S CA -0.590 57.793 58.200 0.306 0.000 1.025 182 S CB 1.671 65.028 63.200 0.262 0.000 1.056 182 S HN 0.828 nan 8.310 nan 0.000 0.494 183 S N 1.838 117.756 115.700 0.363 0.000 2.473 183 S HA 0.753 5.221 4.470 -0.003 0.000 0.307 183 S C -0.591 174.297 174.600 0.481 0.000 1.094 183 S CA -0.613 57.832 58.200 0.408 0.000 1.070 183 S CB 0.412 63.853 63.200 0.401 0.000 1.019 183 S HN 0.707 nan 8.310 nan 0.000 0.480 184 V N 2.502 122.608 119.914 0.320 0.000 3.074 184 V HA 1.004 5.122 4.120 -0.003 0.000 0.314 184 V C -0.708 175.277 176.094 -0.181 0.000 1.117 184 V CA -0.697 61.680 62.300 0.129 0.000 1.014 184 V CB 1.533 33.487 31.823 0.218 0.000 1.057 184 V HN 0.722 nan 8.190 nan 0.000 0.438 185 V N 2.007 121.681 119.914 -0.401 0.000 2.932 185 V HA 0.797 4.915 4.120 -0.003 0.000 0.307 185 V C -0.189 175.678 176.094 -0.378 0.000 1.147 185 V CA 0.481 62.469 62.300 -0.520 0.000 0.951 185 V CB 2.723 33.993 31.823 -0.920 0.000 1.031 185 V HN 1.465 nan 8.190 nan 0.000 0.426 186 T N 3.469 117.855 114.554 -0.279 0.000 2.795 186 T HA 0.815 5.163 4.350 -0.003 0.000 0.282 186 T C -0.436 174.128 174.700 -0.226 0.000 0.980 186 T CA -0.276 61.702 62.100 -0.203 0.000 1.012 186 T CB 1.293 70.102 68.868 -0.099 0.000 0.936 186 T HN 1.526 nan 8.240 nan 0.000 0.457 187 V N -0.795 118.986 119.914 -0.222 0.000 3.130 187 V HA 0.817 4.935 4.120 -0.003 0.000 0.310 187 V C -3.218 172.824 176.094 -0.086 0.000 1.158 187 V CA -3.406 58.790 62.300 -0.174 0.000 1.029 187 V CB 1.611 33.253 31.823 -0.301 0.000 1.057 187 V HN 0.627 nan 8.190 nan 0.000 0.436 188 P HA 0.255 nan 4.420 nan 0.000 0.267 188 P C 0.856 178.160 177.300 0.007 0.000 1.209 188 P CA 0.356 63.453 63.100 -0.004 0.000 0.763 188 P CB 0.988 32.698 31.700 0.017 0.000 0.816 189 S N 2.159 117.859 115.700 -0.001 0.000 2.392 189 S HA -0.185 4.284 4.470 -0.003 0.000 0.232 189 S C 1.798 176.415 174.600 0.028 0.000 1.041 189 S CA 2.031 60.236 58.200 0.008 0.000 1.026 189 S CB -0.764 62.438 63.200 0.003 0.000 0.845 189 S HN 0.694 nan 8.310 nan 0.000 0.465 190 S N 1.389 117.106 115.700 0.027 0.000 2.507 190 S HA -0.042 4.426 4.470 -0.003 0.000 0.235 190 S C 1.725 176.353 174.600 0.046 0.000 0.988 190 S CA 0.981 59.199 58.200 0.031 0.000 0.944 190 S CB -0.411 62.802 63.200 0.022 0.000 0.762 190 S HN 0.609 nan 8.310 nan 0.000 0.526 191 S N 1.317 117.060 115.700 0.072 0.000 2.501 191 S HA 0.247 4.715 4.470 -0.003 0.000 0.220 191 S C 1.672 176.358 174.600 0.143 0.000 0.997 191 S CA -0.112 58.151 58.200 0.106 0.000 0.919 191 S CB -0.711 62.591 63.200 0.170 0.000 0.778 191 S HN 0.502 nan 8.310 nan 0.000 0.523 192 L N 1.220 122.529 121.223 0.144 0.000 2.131 192 L HA 0.007 4.346 4.340 -0.003 0.000 0.210 192 L C 2.807 179.741 176.870 0.106 0.000 1.092 192 L CA 1.361 56.300 54.840 0.165 0.000 0.759 192 L CB -0.977 41.144 42.059 0.104 0.000 0.903 192 L HN 0.566 nan 8.230 nan 0.000 0.435 193 G N -0.947 107.891 108.800 0.064 0.000 2.494 193 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.216 193 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.216 193 G C 1.621 176.534 174.900 0.021 0.000 1.140 193 G CA 1.051 46.175 45.100 0.040 0.000 0.801 193 G HN 0.449 nan 8.290 nan 0.000 0.536 194 T N -2.565 111.996 114.554 0.013 0.000 3.046 194 T HA 0.210 4.558 4.350 -0.003 0.000 0.242 194 T C 1.047 175.712 174.700 -0.058 0.000 1.018 194 T CA 0.132 62.224 62.100 -0.014 0.000 1.131 194 T CB 0.131 68.994 68.868 -0.009 0.000 0.904 194 T HN 0.154 nan 8.240 nan 0.000 0.459 195 Q N 2.464 122.206 119.800 -0.097 0.000 2.274 195 Q HA 0.444 4.782 4.340 -0.003 0.000 0.256 195 Q C -1.007 174.721 176.000 -0.454 0.000 0.927 195 Q CA -0.085 55.552 55.803 -0.276 0.000 0.939 195 Q CB 1.043 29.575 28.738 -0.343 0.000 1.201 195 Q HN 0.242 nan 8.270 nan 0.000 0.426 196 T N 4.804 119.122 114.554 -0.392 0.000 2.869 196 T HA 0.344 4.692 4.350 -0.003 0.000 0.295 196 T C -0.897 173.528 174.700 -0.458 0.000 0.987 196 T CA 0.128 62.054 62.100 -0.290 0.000 1.109 196 T CB 0.133 68.931 68.868 -0.116 0.000 0.932 196 T HN 0.418 nan 8.240 nan 0.000 0.518 197 Y N 2.392 122.763 120.300 0.118 0.000 2.331 197 Y HA 0.579 5.127 4.550 -0.003 0.000 0.334 197 Y C 0.117 176.181 175.900 0.273 0.000 0.960 197 Y CA -0.977 57.252 58.100 0.215 0.000 1.130 197 Y CB 1.090 39.662 38.460 0.187 0.000 1.164 197 Y HN 0.437 nan 8.280 nan 0.000 0.458 198 I N 4.044 124.857 120.570 0.406 0.000 2.466 198 I HA 0.349 4.518 4.170 -0.003 0.000 0.289 198 I C -0.603 175.475 176.117 -0.063 0.000 1.026 198 I CA -0.930 60.467 61.300 0.162 0.000 1.078 198 I CB 1.408 39.445 38.000 0.061 0.000 1.249 198 I HN 0.659 nan 8.210 nan 0.000 0.429 199 c N 3.109 121.427 118.600 -0.469 0.000 2.330 199 c HA 0.592 5.160 4.570 -0.003 0.000 0.344 199 c C -0.189 173.604 174.090 -0.497 0.000 1.273 199 c CA -0.759 54.961 56.329 -1.015 0.000 1.879 199 c CB -0.515 41.113 42.510 -1.469 0.000 2.376 199 c HN 0.804 nan 8.230 nan 0.000 0.534 200 N N 2.034 120.473 118.700 -0.436 0.000 2.444 200 N HA 0.600 5.338 4.740 -0.003 0.000 0.262 200 N C -1.118 174.245 175.510 -0.244 0.000 0.974 200 N CA -0.499 52.400 53.050 -0.251 0.000 0.933 200 N CB 1.812 40.198 38.487 -0.167 0.000 1.137 200 N HN 0.643 nan 8.380 nan 0.000 0.498 201 V N 2.130 121.924 119.914 -0.200 0.000 2.487 201 V HA 0.443 4.562 4.120 -0.003 0.000 0.298 201 V C -0.587 175.427 176.094 -0.133 0.000 1.028 201 V CA -0.811 61.379 62.300 -0.182 0.000 0.860 201 V CB 1.400 33.104 31.823 -0.199 0.000 0.991 201 V HN 0.648 nan 8.190 nan 0.000 0.427 202 N N 2.004 120.635 118.700 -0.117 0.000 2.354 202 N HA 0.411 5.149 4.740 -0.003 0.000 0.287 202 N C -0.912 174.568 175.510 -0.049 0.000 1.016 202 N CA -0.519 52.484 53.050 -0.078 0.000 0.871 202 N CB 1.351 39.793 38.487 -0.076 0.000 1.299 202 N HN 0.801 nan 8.380 nan 0.000 0.482 203 H N 2.041 121.024 119.070 -0.145 0.000 2.791 203 H HA 0.165 4.719 4.556 -0.002 0.000 0.272 203 H C 0.468 175.746 175.328 -0.085 0.000 1.188 203 H CA -0.209 55.752 56.048 -0.145 0.000 1.436 203 H CB 0.815 30.478 29.762 -0.164 0.000 1.467 203 H HN 0.579 nan 8.280 nan 0.000 0.500 204 K N 4.025 124.250 120.400 -0.292 0.000 2.032 204 K HA -0.066 4.252 4.320 -0.003 0.000 0.209 204 K C -0.979 175.451 176.600 -0.283 0.000 1.048 204 K CA 1.385 57.533 56.287 -0.231 0.000 0.927 204 K CB -0.382 32.015 32.500 -0.172 0.000 0.712 204 K HN 0.411 nan 8.250 nan 0.000 0.441 205 P HA -0.139 nan 4.420 nan 0.000 0.217 205 P C 0.831 178.039 177.300 -0.153 0.000 1.148 205 P CA 1.593 64.509 63.100 -0.306 0.000 0.828 205 P CB 0.059 31.542 31.700 -0.362 0.000 0.783 206 S N -2.870 112.753 115.700 -0.128 0.000 2.557 206 S HA 0.164 4.633 4.470 -0.003 0.000 0.223 206 S C 0.818 175.438 174.600 0.033 0.000 0.969 206 S CA 0.021 58.263 58.200 0.070 0.000 0.927 206 S CB -1.039 62.324 63.200 0.271 0.000 0.806 206 S HN 0.017 nan 8.310 nan 0.000 0.489 207 N N 1.167 119.851 118.700 -0.026 0.000 2.735 207 N HA -0.150 4.589 4.740 -0.003 0.000 0.248 207 N C -1.115 174.394 175.510 -0.001 0.000 1.083 207 N CA 1.141 54.178 53.050 -0.021 0.000 0.703 207 N CB -1.956 36.524 38.487 -0.012 0.000 1.005 207 N HN 0.540 nan 8.380 nan 0.000 0.550 208 T N 1.403 115.968 114.554 0.019 0.000 2.767 208 T HA 0.433 4.782 4.350 -0.003 0.000 0.288 208 T C 0.018 174.710 174.700 -0.013 0.000 0.963 208 T CA -0.365 61.746 62.100 0.020 0.000 1.019 208 T CB 1.234 70.135 68.868 0.056 0.000 0.923 208 T HN 0.122 nan 8.240 nan 0.000 0.468 209 K N 2.679 123.061 120.400 -0.030 0.000 2.613 209 K HA 0.582 4.901 4.320 -0.003 0.000 0.248 209 K C -1.432 175.135 176.600 -0.056 0.000 0.959 209 K CA -0.676 55.582 56.287 -0.048 0.000 0.855 209 K CB 2.193 34.667 32.500 -0.043 0.000 1.143 209 K HN 0.289 nan 8.250 nan 0.000 0.437 210 V N 2.516 122.383 119.914 -0.078 0.000 2.604 210 V HA 0.333 4.451 4.120 -0.003 0.000 0.305 210 V C -0.908 175.124 176.094 -0.103 0.000 1.043 210 V CA -0.838 61.411 62.300 -0.085 0.000 0.888 210 V CB 2.063 33.823 31.823 -0.104 0.000 0.995 210 V HN 0.679 nan 8.190 nan 0.000 0.429 211 D N 3.732 124.081 120.400 -0.084 0.000 2.425 211 D HA 0.412 5.050 4.640 -0.003 0.000 0.240 211 D C -0.593 175.664 176.300 -0.071 0.000 1.080 211 D CA -0.607 53.338 54.000 -0.091 0.000 0.836 211 D CB 2.462 43.223 40.800 -0.064 0.000 1.125 211 D HN 0.337 nan 8.370 nan 0.000 0.525 212 K N 1.903 122.249 120.400 -0.089 0.000 2.394 212 K HA 0.203 4.521 4.320 -0.003 0.000 0.260 212 K C -0.552 176.050 176.600 0.003 0.000 0.967 212 K CA -0.739 55.524 56.287 -0.041 0.000 0.855 212 K CB 1.150 33.619 32.500 -0.052 0.000 1.101 212 K HN 0.118 nan 8.250 nan 0.000 0.433 213 K N 3.420 123.846 120.400 0.042 0.000 2.368 213 K HA 0.218 4.536 4.320 -0.003 0.000 0.282 213 K C -0.989 175.691 176.600 0.134 0.000 1.035 213 K CA -0.470 55.872 56.287 0.092 0.000 0.973 213 K CB 0.633 33.176 32.500 0.072 0.000 0.957 213 K HN 0.372 nan 8.250 nan 0.000 0.474 214 V N 6.106 126.148 119.914 0.214 0.000 2.311 214 V HA 0.183 4.301 4.120 -0.003 0.000 0.275 214 V C -0.346 175.875 176.094 0.212 0.000 1.022 214 V CA -0.608 61.831 62.300 0.231 0.000 0.830 214 V CB 0.808 32.831 31.823 0.334 0.000 1.012 214 V HN 0.895 nan 8.190 nan 0.000 0.452 215 E N 5.508 125.798 120.200 0.151 0.000 2.263 215 E HA 0.677 5.025 4.350 -0.003 0.000 0.264 215 E C -2.949 173.712 176.600 0.102 0.000 0.923 215 E CA -2.584 53.894 56.400 0.129 0.000 0.802 215 E CB 1.666 31.425 29.700 0.098 0.000 1.228 215 E HN 0.319 nan 8.360 nan 0.000 0.417 216 P HA 0.026 nan 4.420 nan 0.000 0.269 216 P C -0.582 176.750 177.300 0.054 0.000 1.209 216 P CA -0.267 62.872 63.100 0.065 0.000 0.776 216 P CB 0.498 32.234 31.700 0.060 0.000 0.876 217 K N 0.000 120.427 120.400 0.044 0.000 2.780 217 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 217 K CA 0.000 56.310 56.287 0.039 0.000 0.838 217 K CB 0.000 32.520 32.500 0.033 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543