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 3hc4_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGESVKV ScKASGYTFT TYYLHWVRQA PGQGLEWMGW DATA SEQUENCE IYPGNGHAQY NEKFKGRVTI TADKSTSTAY MELSSLRSED TAVYYcARSW DATA SEQUENCE EGFDYWGQGT 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 0.000 175.941 176.000 -0.099 0.000 1.003 1 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 V N 3.108 122.872 119.914 -0.250 0.000 2.529 2 V HA 0.267 4.376 4.120 -0.017 0.000 0.292 2 V C 0.249 176.194 176.094 -0.249 0.000 1.028 2 V CA 0.440 62.500 62.300 -0.400 0.000 1.074 2 V CB 0.887 31.983 31.823 -1.210 0.000 0.958 2 V HN 0.661 nan 8.190 nan 0.000 0.481 3 Q N 4.265 124.015 119.800 -0.085 0.000 2.359 3 Q HA 0.608 4.938 4.340 -0.017 0.000 0.274 3 Q C -1.458 174.564 176.000 0.036 0.000 1.074 3 Q CA -0.579 55.221 55.803 -0.004 0.000 0.810 3 Q CB 2.721 31.459 28.738 0.000 0.000 1.342 3 Q HN 0.656 nan 8.270 nan 0.000 0.427 4 L N 2.180 123.441 121.223 0.064 0.000 2.404 4 L HA 0.582 4.912 4.340 -0.017 0.000 0.272 4 L C -0.768 176.136 176.870 0.056 0.000 0.980 4 L CA -0.878 53.999 54.840 0.061 0.000 0.836 4 L CB 2.054 44.156 42.059 0.072 0.000 1.238 4 L HN 0.208 nan 8.230 nan 0.000 0.408 5 V N 3.313 123.244 119.914 0.028 0.000 2.409 5 V HA 0.375 4.485 4.120 -0.017 0.000 0.291 5 V C -0.126 175.989 176.094 0.035 0.000 1.020 5 V CA -0.577 61.744 62.300 0.034 0.000 0.848 5 V CB 1.753 33.585 31.823 0.016 0.000 0.990 5 V HN 0.737 nan 8.190 nan 0.000 0.430 6 Q N 1.871 121.709 119.800 0.064 0.000 2.193 6 Q HA 0.558 4.888 4.340 -0.017 0.000 0.246 6 Q C 0.322 176.367 176.000 0.075 0.000 0.959 6 Q CA -0.589 55.271 55.803 0.094 0.000 0.904 6 Q CB 1.782 30.602 28.738 0.136 0.000 1.238 6 Q HN 0.871 nan 8.270 nan 0.000 0.469 7 S N -0.306 115.447 115.700 0.088 0.000 2.608 7 S HA 0.461 4.921 4.470 -0.017 0.000 0.261 7 S C 0.458 175.088 174.600 0.051 0.000 1.314 7 S CA -0.574 57.663 58.200 0.062 0.000 0.992 7 S CB 0.605 63.845 63.200 0.066 0.000 0.935 7 S HN 0.699 nan 8.310 nan 0.000 0.564 8 G N -0.484 108.334 108.800 0.030 0.000 2.588 8 G HA2 0.543 4.493 3.960 -0.017 0.000 0.281 8 G HA3 0.543 4.493 3.960 -0.017 0.000 0.281 8 G C 0.144 175.050 174.900 0.011 0.000 1.236 8 G CA -0.632 44.479 45.100 0.018 0.000 0.969 8 G HN 1.191 nan 8.290 nan 0.000 0.504 9 A N -0.306 122.515 122.820 0.002 0.000 2.520 9 A HA 0.445 4.755 4.320 -0.017 0.000 0.235 9 A C 0.334 177.912 177.584 -0.009 0.000 1.065 9 A CA 0.354 52.389 52.037 -0.003 0.000 0.764 9 A CB 0.151 19.141 19.000 -0.017 0.000 1.002 9 A HN 0.553 nan 8.150 nan 0.000 0.502 10 E N 0.507 120.703 120.200 -0.006 0.000 2.288 10 E HA 0.565 4.905 4.350 -0.017 0.000 0.268 10 E C -1.489 175.116 176.600 0.008 0.000 0.885 10 E CA -0.661 55.733 56.400 -0.009 0.000 0.767 10 E CB 2.169 31.851 29.700 -0.031 0.000 1.220 10 E HN 0.331 nan 8.360 nan 0.000 0.427 11 V N 2.746 122.673 119.914 0.022 0.000 2.577 11 V HA 0.427 4.537 4.120 -0.017 0.000 0.303 11 V C -0.335 175.811 176.094 0.086 0.000 1.042 11 V CA -0.847 61.495 62.300 0.069 0.000 0.872 11 V CB 1.823 33.685 31.823 0.064 0.000 0.998 11 V HN 0.450 nan 8.190 nan 0.000 0.423 12 K N 2.991 123.455 120.400 0.106 0.000 2.443 12 K HA 0.630 4.940 4.320 -0.017 0.000 0.251 12 K C -1.021 175.633 176.600 0.091 0.000 0.972 12 K CA -0.989 55.342 56.287 0.074 0.000 0.833 12 K CB 2.788 35.307 32.500 0.031 0.000 1.317 12 K HN 0.407 nan 8.250 nan 0.000 0.441 13 K N 1.508 121.941 120.400 0.056 0.000 2.098 13 K HA 0.396 4.706 4.320 -0.017 0.000 0.261 13 K C -2.421 174.194 176.600 0.024 0.000 0.987 13 K CA -2.076 54.233 56.287 0.037 0.000 0.916 13 K CB 0.453 32.965 32.500 0.019 0.000 1.039 13 K HN 0.251 nan 8.250 nan 0.000 0.455 14 P HA -0.045 nan 4.420 nan 0.000 0.265 14 P C 0.710 178.012 177.300 0.004 0.000 1.187 14 P CA 0.881 63.988 63.100 0.012 0.000 0.766 14 P CB 0.363 32.066 31.700 0.005 0.000 0.820 15 G N 1.359 110.160 108.800 0.002 0.000 2.241 15 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.244 15 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.244 15 G C 0.234 175.127 174.900 -0.011 0.000 0.998 15 G CA -0.169 44.928 45.100 -0.005 0.000 0.621 15 G HN 0.550 nan 8.290 nan 0.000 0.519 16 E N 0.650 120.844 120.200 -0.010 0.000 2.405 16 E HA 0.553 4.893 4.350 -0.017 0.000 0.253 16 E C 0.621 177.201 176.600 -0.033 0.000 1.257 16 E CA 0.250 56.639 56.400 -0.018 0.000 0.960 16 E CB 0.814 30.507 29.700 -0.011 0.000 1.077 16 E HN 0.567 nan 8.360 nan 0.000 0.512 17 S N -0.645 115.026 115.700 -0.048 0.000 2.638 17 S HA 0.642 5.102 4.470 -0.017 0.000 0.302 17 S C -0.847 173.700 174.600 -0.089 0.000 1.096 17 S CA -0.894 57.262 58.200 -0.075 0.000 0.953 17 S CB 1.884 65.034 63.200 -0.083 0.000 1.107 17 S HN 0.282 nan 8.310 nan 0.000 0.503 18 V N 0.683 120.518 119.914 -0.133 0.000 2.789 18 V HA 0.756 4.866 4.120 -0.017 0.000 0.311 18 V C -1.363 174.616 176.094 -0.191 0.000 1.073 18 V CA -0.749 61.458 62.300 -0.154 0.000 0.921 18 V CB 2.011 33.719 31.823 -0.191 0.000 1.009 18 V HN 1.089 nan 8.190 nan 0.000 0.426 19 K N 4.579 124.887 120.400 -0.153 0.000 2.463 19 K HA 0.749 5.059 4.320 -0.017 0.000 0.255 19 K C -1.836 174.707 176.600 -0.095 0.000 0.942 19 K CA -0.504 55.697 56.287 -0.143 0.000 0.814 19 K CB 1.984 34.426 32.500 -0.095 0.000 1.122 19 K HN 0.555 nan 8.250 nan 0.000 0.425 20 V N 3.173 122.991 119.914 -0.161 0.000 2.513 20 V HA 0.396 4.506 4.120 -0.017 0.000 0.299 20 V C -0.121 176.008 176.094 0.059 0.000 1.035 20 V CA -0.741 61.517 62.300 -0.071 0.000 0.889 20 V CB 1.582 33.319 31.823 -0.143 0.000 0.988 20 V HN 0.940 nan 8.190 nan 0.000 0.440 21 S N 2.661 118.452 115.700 0.152 0.000 2.651 21 S HA 0.659 5.119 4.470 -0.017 0.000 0.291 21 S C -0.508 174.188 174.600 0.161 0.000 1.141 21 S CA -0.706 57.514 58.200 0.032 0.000 1.027 21 S CB 1.736 64.890 63.200 -0.076 0.000 1.043 21 S HN 0.946 nan 8.310 nan 0.000 0.530 22 c N 2.587 121.208 118.600 0.034 0.000 2.660 22 c HA 0.677 5.237 4.570 -0.017 0.000 0.336 22 c C -0.764 173.278 174.090 -0.080 0.000 1.058 22 c CA -0.599 55.750 56.329 0.034 0.000 1.368 22 c CB -0.126 42.398 42.510 0.024 0.000 1.884 22 c HN 1.052 nan 8.230 nan 0.000 0.454 23 K N 4.420 124.766 120.400 -0.089 0.000 2.262 23 K HA 0.737 5.046 4.320 -0.017 0.000 0.282 23 K C -0.124 176.404 176.600 -0.119 0.000 1.066 23 K CA 0.112 56.311 56.287 -0.147 0.000 0.901 23 K CB 0.982 33.415 32.500 -0.111 0.000 1.089 23 K HN 0.826 nan 8.250 nan 0.000 0.476 24 A N 3.423 126.120 122.820 -0.205 0.000 2.312 24 A HA 0.711 5.021 4.320 -0.017 0.000 0.326 24 A C -0.754 176.698 177.584 -0.220 0.000 1.172 24 A CA -0.289 51.677 52.037 -0.118 0.000 0.821 24 A CB 0.635 19.628 19.000 -0.012 0.000 1.166 24 A HN 0.943 nan 8.150 nan 0.000 0.493 25 S N -0.045 115.578 115.700 -0.128 0.000 2.625 25 S HA 0.740 5.200 4.470 -0.017 0.000 0.271 25 S C 0.422 174.978 174.600 -0.074 0.000 1.161 25 S CA 0.141 58.246 58.200 -0.157 0.000 0.820 25 S CB 1.055 64.189 63.200 -0.110 0.000 1.137 25 S HN 2.602 nan 8.310 nan 0.000 0.470 26 G N -0.168 108.582 108.800 -0.084 0.000 2.176 26 G HA2 -0.122 3.828 3.960 -0.017 0.000 0.253 26 G HA3 -0.122 3.828 3.960 -0.017 0.000 0.253 26 G C -0.266 174.662 174.900 0.046 0.000 0.979 26 G CA 0.999 46.082 45.100 -0.028 0.000 0.641 26 G HN 2.127 nan 8.290 nan 0.000 0.530 27 Y N -1.749 118.478 120.300 -0.122 0.000 2.670 27 Y HA 0.678 5.219 4.550 -0.015 0.000 0.334 27 Y C 0.070 175.972 175.900 0.003 0.000 1.185 27 Y CA -0.848 57.193 58.100 -0.098 0.000 1.053 27 Y CB 0.344 38.652 38.460 -0.254 0.000 1.298 27 Y HN 0.579 nan 8.280 nan 0.000 0.459 28 T N 0.237 114.861 114.554 0.116 0.000 2.775 28 T HA 0.109 4.449 4.350 -0.017 0.000 0.287 28 T C 0.475 175.216 174.700 0.069 0.000 0.909 28 T CA -0.341 61.792 62.100 0.055 0.000 1.081 28 T CB -0.248 68.694 68.868 0.122 0.000 0.891 28 T HN 0.673 nan 8.240 nan 0.000 0.544 29 F N 4.006 123.730 119.950 -0.377 0.000 2.154 29 F HA -0.146 4.372 4.527 -0.016 0.000 0.301 29 F C 2.375 178.130 175.800 -0.075 0.000 1.087 29 F CA 2.056 59.852 58.000 -0.341 0.000 1.274 29 F CB -0.676 38.130 39.000 -0.323 0.000 1.009 29 F HN 0.696 nan 8.300 nan 0.000 0.485 30 T N -3.794 110.697 114.554 -0.104 0.000 3.160 30 T HA -0.034 4.306 4.350 -0.017 0.000 0.257 30 T C 1.480 175.936 174.700 -0.406 0.000 1.147 30 T CA 1.004 62.919 62.100 -0.308 0.000 1.064 30 T CB -0.935 67.851 68.868 -0.137 0.000 0.949 30 T HN 0.411 nan 8.240 nan 0.000 0.526 31 T N -2.199 112.294 114.554 -0.102 0.000 3.044 31 T HA 0.356 4.696 4.350 -0.017 0.000 0.260 31 T C -0.229 174.521 174.700 0.083 0.000 1.019 31 T CA -0.636 61.465 62.100 0.002 0.000 0.921 31 T CB -0.358 68.540 68.868 0.051 0.000 1.053 31 T HN 0.453 nan 8.240 nan 0.000 0.533 32 Y N 0.005 120.338 120.300 0.054 0.000 2.462 32 Y HA 0.560 5.100 4.550 -0.017 0.000 0.346 32 Y C -0.476 175.473 175.900 0.082 0.000 0.976 32 Y CA -1.973 56.270 58.100 0.237 0.000 1.044 32 Y CB 1.325 39.931 38.460 0.243 0.000 1.230 32 Y HN 0.005 nan 8.280 nan 0.000 0.455 33 Y N 3.013 123.514 120.300 0.335 0.000 2.497 33 Y HA 0.144 4.684 4.550 -0.017 0.000 0.334 33 Y C 0.009 176.051 175.900 0.237 0.000 1.199 33 Y CA 0.063 58.270 58.100 0.178 0.000 1.425 33 Y CB 0.485 38.946 38.460 0.002 0.000 1.291 33 Y HN 0.265 nan 8.280 nan 0.000 0.562 34 L N 5.468 126.870 121.223 0.299 0.000 2.325 34 L HA 0.404 4.733 4.340 -0.017 0.000 0.281 34 L C -0.835 176.157 176.870 0.204 0.000 1.004 34 L CA -0.365 54.614 54.840 0.231 0.000 0.823 34 L CB 0.523 42.663 42.059 0.135 0.000 1.236 34 L HN 0.762 nan 8.230 nan 0.000 0.415 35 H N 3.057 122.170 119.070 0.072 0.000 2.595 35 H HA 0.328 4.874 4.556 -0.017 0.000 0.346 35 H C -1.441 173.700 175.328 -0.313 0.000 1.181 35 H CA -0.471 55.637 56.048 0.099 0.000 1.242 35 H CB 1.792 31.654 29.762 0.167 0.000 1.652 35 H HN 0.568 nan 8.280 nan 0.000 0.548 36 W N 0.875 122.209 121.300 0.056 0.000 2.656 36 W HA 0.483 5.133 4.660 -0.016 0.000 0.327 36 W C -0.957 175.506 176.519 -0.092 0.000 1.041 36 W CA -0.437 56.894 57.345 -0.023 0.000 1.229 36 W CB 1.649 31.095 29.460 -0.023 0.000 1.397 36 W HN 0.139 nan 8.180 nan 0.000 0.479 37 V N 3.889 123.916 119.914 0.189 0.000 2.760 37 V HA 0.598 4.708 4.120 -0.017 0.000 0.309 37 V C -0.290 175.967 176.094 0.271 0.000 1.077 37 V CA -1.352 61.063 62.300 0.191 0.000 0.910 37 V CB 1.895 33.782 31.823 0.106 0.000 1.008 37 V HN 0.599 nan 8.190 nan 0.000 0.424 38 R N 2.974 123.562 120.500 0.147 0.000 2.873 38 R HA 0.864 5.193 4.340 -0.017 0.000 0.264 38 R C -1.043 175.303 176.300 0.078 0.000 1.026 38 R CA -0.916 55.142 56.100 -0.070 0.000 1.002 38 R CB 2.366 32.288 30.300 -0.630 0.000 1.174 38 R HN 0.653 nan 8.270 nan 0.000 0.488 39 Q N 1.023 120.846 119.800 0.038 0.000 2.263 39 Q HA 0.616 4.946 4.340 -0.017 0.000 0.266 39 Q C -2.069 173.963 176.000 0.054 0.000 1.002 39 Q CA -0.617 55.254 55.803 0.113 0.000 0.790 39 Q CB 2.381 31.257 28.738 0.231 0.000 1.272 39 Q HN 0.863 nan 8.270 nan 0.000 0.435 40 A N 4.184 127.040 122.820 0.061 0.000 2.572 40 A HA 0.808 5.118 4.320 -0.017 0.000 0.295 40 A C -2.856 174.769 177.584 0.068 0.000 1.072 40 A CA -1.436 50.638 52.037 0.062 0.000 0.691 40 A CB 1.473 20.507 19.000 0.056 0.000 1.291 40 A HN 0.580 nan 8.150 nan 0.000 0.404 41 P HA 0.384 nan 4.420 nan 0.000 0.268 41 P C 1.100 178.434 177.300 0.056 0.000 1.205 41 P CA 1.876 65.013 63.100 0.061 0.000 0.771 41 P CB 0.835 32.572 31.700 0.063 0.000 0.858 42 G N 1.943 110.773 108.800 0.050 0.000 2.299 42 G HA2 -0.317 3.633 3.960 -0.017 0.000 0.237 42 G HA3 -0.317 3.633 3.960 -0.017 0.000 0.237 42 G C 0.992 175.920 174.900 0.046 0.000 1.027 42 G CA 0.617 45.743 45.100 0.044 0.000 0.619 42 G HN 0.557 nan 8.290 nan 0.000 0.513 43 Q N -0.170 119.662 119.800 0.055 0.000 2.353 43 Q HA 0.492 4.822 4.340 -0.017 0.000 0.240 43 Q C 1.610 177.655 176.000 0.076 0.000 0.868 43 Q CA 1.822 57.662 55.803 0.061 0.000 0.944 43 Q CB 0.614 29.390 28.738 0.062 0.000 1.104 43 Q HN 1.993 nan 8.270 nan 0.000 0.531 44 G N 0.459 109.305 108.800 0.077 0.000 2.553 44 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.242 44 G HA3 -0.305 3.645 3.960 -0.017 0.000 0.242 44 G C -0.827 174.140 174.900 0.112 0.000 1.277 44 G CA -0.253 44.898 45.100 0.086 0.000 0.910 44 G HN 0.220 nan 8.290 nan 0.000 0.576 45 L N 1.333 122.635 121.223 0.132 0.000 2.360 45 L HA 0.471 4.801 4.340 -0.017 0.000 0.276 45 L C 0.619 177.620 176.870 0.218 0.000 1.121 45 L CA 0.228 55.178 54.840 0.184 0.000 0.845 45 L CB 0.746 42.925 42.059 0.200 0.000 1.143 45 L HN 0.543 nan 8.230 nan 0.000 0.452 46 E N 2.472 122.821 120.200 0.248 0.000 2.234 46 E HA 0.156 4.496 4.350 -0.017 0.000 0.266 46 E C -1.506 175.324 176.600 0.384 0.000 0.877 46 E CA -0.778 55.808 56.400 0.310 0.000 0.758 46 E CB 2.068 31.944 29.700 0.293 0.000 1.170 46 E HN 0.431 nan 8.360 nan 0.000 0.415 47 W N 4.946 126.406 121.300 0.267 0.000 2.287 47 W HA 0.197 4.851 4.660 -0.010 0.000 0.313 47 W C 0.153 176.860 176.519 0.313 0.000 1.267 47 W CA -0.039 57.472 57.345 0.276 0.000 1.201 47 W CB 0.636 30.281 29.460 0.308 0.000 1.196 47 W HN 0.658 nan 8.180 nan 0.000 0.536 48 M N 4.479 123.727 119.600 -0.586 0.000 2.730 48 M HA 0.388 4.858 4.480 -0.017 0.000 0.258 48 M C 0.890 176.572 176.300 -1.030 0.000 1.279 48 M CA 0.871 55.765 55.300 -0.677 0.000 1.183 48 M CB 0.389 32.678 32.600 -0.520 0.000 1.291 48 M HN 0.558 nan 8.290 nan 0.000 0.518 49 G N -0.113 107.888 108.800 -1.331 0.000 2.316 49 G HA2 0.319 4.269 3.960 -0.017 0.000 0.296 49 G HA3 0.319 4.269 3.960 -0.017 0.000 0.296 49 G C -2.535 172.311 174.900 -0.089 0.000 1.399 49 G CA -0.983 43.629 45.100 -0.813 0.000 0.833 49 G HN 0.381 nan 8.290 nan 0.000 0.565 50 W N -0.513 120.811 121.300 0.041 0.000 2.962 50 W HA 0.837 5.488 4.660 -0.015 0.000 0.341 50 W C -1.688 174.872 176.519 0.069 0.000 1.155 50 W CA -1.539 55.795 57.345 -0.018 0.000 1.165 50 W CB 1.619 30.881 29.460 -0.330 0.000 1.435 50 W HN 0.667 nan 8.180 nan 0.000 0.546 51 I N 1.872 122.813 120.570 0.618 0.000 2.608 51 I HA 0.392 4.552 4.170 -0.017 0.000 0.295 51 I C -1.634 174.777 176.117 0.491 0.000 1.049 51 I CA -1.168 60.475 61.300 0.571 0.000 1.063 51 I CB 2.552 40.754 38.000 0.336 0.000 1.248 51 I HN 0.483 nan 8.210 nan 0.000 0.424 52 Y N 9.036 129.490 120.300 0.257 0.000 2.491 52 Y HA 0.502 5.042 4.550 -0.016 0.000 0.334 52 Y C -2.193 173.643 175.900 -0.107 0.000 0.969 52 Y CA -2.427 55.571 58.100 -0.171 0.000 1.241 52 Y CB 1.043 39.238 38.460 -0.441 0.000 1.105 52 Y HN 0.431 nan 8.280 nan 0.000 0.503 53 P HA -0.069 nan 4.420 nan 0.000 0.225 53 P C 1.553 178.645 177.300 -0.347 0.000 1.148 53 P CA 1.606 64.449 63.100 -0.429 0.000 0.779 53 P CB 0.331 31.505 31.700 -0.877 0.000 0.780 54 G N 0.974 109.392 108.800 -0.636 0.000 2.442 54 G HA2 -0.258 3.692 3.960 -0.017 0.000 0.219 54 G HA3 -0.258 3.692 3.960 -0.017 0.000 0.219 54 G C 1.158 176.045 174.900 -0.022 0.000 1.141 54 G CA 1.233 46.159 45.100 -0.289 0.000 0.763 54 G HN 0.404 nan 8.290 nan 0.000 0.554 55 N N -2.046 116.702 118.700 0.079 0.000 2.118 55 N HA 0.234 4.963 4.740 -0.017 0.000 0.226 55 N C 1.341 177.008 175.510 0.262 0.000 1.305 55 N CA 0.765 53.895 53.050 0.132 0.000 0.890 55 N CB -0.007 38.479 38.487 -0.003 0.000 1.118 55 N HN 0.541 nan 8.380 nan 0.000 0.511 56 G N 0.013 108.951 108.800 0.230 0.000 2.184 56 G HA2 -0.302 3.647 3.960 -0.017 0.000 0.264 56 G HA3 -0.302 3.647 3.960 -0.017 0.000 0.264 56 G C -0.392 174.712 174.900 0.340 0.000 0.975 56 G CA 0.258 45.507 45.100 0.249 0.000 0.642 56 G HN 0.647 nan 8.290 nan 0.000 0.536 57 H N 0.648 119.854 119.070 0.226 0.000 2.848 57 H HA 0.480 5.026 4.556 -0.017 0.000 0.341 57 H C 0.547 176.066 175.328 0.318 0.000 1.060 57 H CA 0.502 56.703 56.048 0.254 0.000 1.444 57 H CB 1.198 31.150 29.762 0.317 0.000 1.446 57 H HN 0.641 nan 8.280 nan 0.000 0.583 58 A N 3.262 126.121 122.820 0.065 0.000 2.475 58 A HA 0.388 4.698 4.320 -0.017 0.000 0.301 58 A C -0.994 176.019 177.584 -0.952 0.000 1.059 58 A CA -0.694 51.136 52.037 -0.346 0.000 0.710 58 A CB 2.426 21.255 19.000 -0.286 0.000 1.288 58 A HN 0.738 nan 8.150 nan 0.000 0.408 59 Q N 0.565 119.446 119.800 -1.531 0.000 2.331 59 Q HA 0.652 4.982 4.340 -0.017 0.000 0.272 59 Q C -2.123 173.241 176.000 -1.060 0.000 1.062 59 Q CA -0.503 54.526 55.803 -1.289 0.000 0.806 59 Q CB 1.786 29.735 28.738 -1.315 0.000 1.312 59 Q HN 0.710 nan 8.270 nan 0.000 0.431 60 Y N 0.830 120.976 120.300 -0.256 0.000 2.524 60 Y HA 0.331 4.871 4.550 -0.016 0.000 0.344 60 Y C 0.247 176.119 175.900 -0.047 0.000 1.012 60 Y CA -1.312 56.646 58.100 -0.238 0.000 1.068 60 Y CB 1.164 39.527 38.460 -0.162 0.000 1.249 60 Y HN 0.594 nan 8.280 nan 0.000 0.468 61 N N 2.093 120.830 118.700 0.062 0.000 2.440 61 N HA -0.057 4.673 4.740 -0.017 0.000 0.265 61 N C 0.574 176.281 175.510 0.328 0.000 1.239 61 N CA 0.544 53.799 53.050 0.341 0.000 0.909 61 N CB 0.571 39.301 38.487 0.406 0.000 1.066 61 N HN 0.811 nan 8.380 nan 0.000 0.474 62 E N 2.717 123.072 120.200 0.259 0.000 2.265 62 E HA -0.242 4.098 4.350 -0.017 0.000 0.196 62 E C 1.339 178.011 176.600 0.120 0.000 0.996 62 E CA 0.869 57.372 56.400 0.172 0.000 0.832 62 E CB 0.117 29.896 29.700 0.131 0.000 0.756 62 E HN 0.712 nan 8.360 nan 0.000 0.491 63 K N 0.586 121.043 120.400 0.095 0.000 2.283 63 K HA -0.121 4.189 4.320 -0.017 0.000 0.202 63 K C 1.272 177.744 176.600 -0.213 0.000 1.048 63 K CA 1.125 57.365 56.287 -0.079 0.000 0.948 63 K CB -0.153 32.248 32.500 -0.164 0.000 0.742 63 K HN 0.007 nan 8.250 nan 0.000 0.458 64 F N 1.837 121.797 119.950 0.018 0.000 2.780 64 F HA 0.164 4.680 4.527 -0.018 0.000 0.299 64 F C 0.070 175.847 175.800 -0.039 0.000 1.146 64 F CA 0.253 58.242 58.000 -0.019 0.000 1.428 64 F CB 0.174 39.141 39.000 -0.056 0.000 1.115 64 F HN -0.075 nan 8.300 nan 0.000 0.583 65 K N 0.356 120.810 120.400 0.089 0.000 3.077 65 K HA -0.245 4.064 4.320 -0.017 0.000 0.264 65 K C 1.168 177.781 176.600 0.021 0.000 1.008 65 K CA 0.743 57.054 56.287 0.041 0.000 0.740 65 K CB -2.337 30.171 32.500 0.012 0.000 1.273 65 K HN 0.632 nan 8.250 nan 0.000 0.477 66 G N -0.116 108.687 108.800 0.005 0.000 2.184 66 G HA2 -0.405 3.545 3.960 -0.017 0.000 0.264 66 G HA3 -0.405 3.545 3.960 -0.017 0.000 0.264 66 G C 0.938 175.757 174.900 -0.135 0.000 0.975 66 G CA 0.667 45.721 45.100 -0.077 0.000 0.642 66 G HN 0.481 nan 8.290 nan 0.000 0.536 67 R N -0.615 119.840 120.500 -0.075 0.000 2.276 67 R HA 0.211 4.541 4.340 -0.017 0.000 0.203 67 R C 0.736 176.915 176.300 -0.203 0.000 1.017 67 R CA 0.829 56.879 56.100 -0.083 0.000 1.010 67 R CB 0.270 30.587 30.300 0.029 0.000 0.900 67 R HN 0.364 nan 8.270 nan 0.000 0.469 68 V N 1.250 120.945 119.914 -0.364 0.000 2.427 68 V HA 0.217 4.326 4.120 -0.017 0.000 0.286 68 V C 0.021 175.636 176.094 -0.798 0.000 1.034 68 V CA -0.298 61.668 62.300 -0.557 0.000 0.893 68 V CB 1.857 33.292 31.823 -0.648 0.000 0.982 68 V HN 0.021 nan 8.190 nan 0.000 0.452 69 T N 6.208 120.463 114.554 -0.500 0.000 2.841 69 T HA 0.647 4.987 4.350 -0.017 0.000 0.285 69 T C -0.465 174.170 174.700 -0.108 0.000 0.991 69 T CA -0.175 61.741 62.100 -0.307 0.000 0.966 69 T CB 1.050 69.816 68.868 -0.170 0.000 0.962 69 T HN 0.375 nan 8.240 nan 0.000 0.438 70 I N 3.577 124.250 120.570 0.173 0.000 2.404 70 I HA 0.553 4.713 4.170 -0.017 0.000 0.293 70 I C 0.551 176.802 176.117 0.222 0.000 0.992 70 I CA -0.620 60.788 61.300 0.181 0.000 1.149 70 I CB 1.941 40.122 38.000 0.302 0.000 1.315 70 I HN 0.685 nan 8.210 nan 0.000 0.446 71 T N 2.284 116.983 114.554 0.242 0.000 2.901 71 T HA 0.926 5.265 4.350 -0.017 0.000 0.293 71 T C -0.797 174.126 174.700 0.371 0.000 1.084 71 T CA -0.961 61.294 62.100 0.259 0.000 1.008 71 T CB 2.292 71.269 68.868 0.183 0.000 1.170 71 T HN 0.736 nan 8.240 nan 0.000 0.509 72 A N 0.822 123.846 122.820 0.340 0.000 2.520 72 A HA 0.675 4.985 4.320 -0.017 0.000 0.298 72 A C -1.645 176.148 177.584 0.348 0.000 1.051 72 A CA -0.719 51.562 52.037 0.407 0.000 0.690 72 A CB 1.837 21.060 19.000 0.372 0.000 1.281 72 A HN 0.850 nan 8.150 nan 0.000 0.402 73 D N 1.774 122.382 120.400 0.347 0.000 2.441 73 D HA 0.287 4.917 4.640 -0.017 0.000 0.231 73 D C 0.694 177.108 176.300 0.190 0.000 1.073 73 D CA -0.313 53.822 54.000 0.225 0.000 0.850 73 D CB 1.153 42.071 40.800 0.198 0.000 1.062 73 D HN 0.510 nan 8.370 nan 0.000 0.524 74 K N 1.139 121.661 120.400 0.203 0.000 2.103 74 K HA -0.138 4.172 4.320 -0.017 0.000 0.207 74 K C 1.873 178.513 176.600 0.066 0.000 1.048 74 K CA 1.373 57.778 56.287 0.197 0.000 0.930 74 K CB 0.028 32.610 32.500 0.137 0.000 0.716 74 K HN 0.433 nan 8.250 nan 0.000 0.444 75 S N 0.453 116.175 115.700 0.037 0.000 2.423 75 S HA -0.114 4.346 4.470 -0.017 0.000 0.231 75 S C 1.898 176.470 174.600 -0.048 0.000 1.014 75 S CA 1.602 59.802 58.200 -0.000 0.000 0.965 75 S CB -0.390 62.817 63.200 0.012 0.000 0.785 75 S HN 0.412 nan 8.310 nan 0.000 0.495 76 T N -3.077 111.428 114.554 -0.081 0.000 3.040 76 T HA 0.373 4.712 4.350 -0.017 0.000 0.266 76 T C 0.432 174.944 174.700 -0.312 0.000 1.005 76 T CA 0.312 62.329 62.100 -0.137 0.000 0.906 76 T CB -0.301 68.525 68.868 -0.070 0.000 1.082 76 T HN 0.256 nan 8.240 nan 0.000 0.531 77 S N 1.205 116.599 115.700 -0.509 0.000 3.631 77 S HA -0.128 4.332 4.470 -0.017 0.000 0.366 77 S C 0.040 173.887 174.600 -1.256 0.000 0.993 77 S CA 0.849 58.289 58.200 -1.267 0.000 1.167 77 S CB -2.037 60.654 63.200 -0.849 0.000 0.909 77 S HN 0.845 nan 8.310 nan 0.000 0.478 78 T N 1.297 115.387 114.554 -0.773 0.000 2.848 78 T HA 0.735 5.075 4.350 -0.017 0.000 0.285 78 T C 0.053 174.663 174.700 -0.150 0.000 0.995 78 T CA 0.047 61.890 62.100 -0.429 0.000 0.970 78 T CB 1.927 70.610 68.868 -0.309 0.000 0.976 78 T HN 0.555 nan 8.240 nan 0.000 0.441 79 A N 2.705 125.498 122.820 -0.045 0.000 2.311 79 A HA 0.907 5.217 4.320 -0.017 0.000 0.334 79 A C -1.621 175.912 177.584 -0.085 0.000 1.139 79 A CA -0.697 51.461 52.037 0.200 0.000 0.830 79 A CB 0.854 20.136 19.000 0.469 0.000 1.234 79 A HN 0.818 nan 8.150 nan 0.000 0.483 80 Y N 0.200 120.696 120.300 0.326 0.000 2.524 80 Y HA 0.615 5.155 4.550 -0.017 0.000 0.347 80 Y C -0.092 175.692 175.900 -0.195 0.000 1.005 80 Y CA -0.804 57.354 58.100 0.098 0.000 1.025 80 Y CB 2.305 40.774 38.460 0.014 0.000 1.275 80 Y HN 0.585 nan 8.280 nan 0.000 0.460 81 M N 3.276 122.542 119.600 -0.557 0.000 2.190 81 M HA 0.362 4.831 4.480 -0.017 0.000 0.312 81 M C -1.559 174.421 176.300 -0.533 0.000 0.990 81 M CA -0.400 54.381 55.300 -0.866 0.000 0.927 81 M CB 1.673 33.114 32.600 -1.932 0.000 1.571 81 M HN 0.950 nan 8.290 nan 0.000 0.427 82 E N 4.413 124.392 120.200 -0.369 0.000 2.158 82 E HA 0.528 4.868 4.350 -0.017 0.000 0.271 82 E C -2.007 174.410 176.600 -0.306 0.000 0.911 82 E CA -0.709 55.519 56.400 -0.288 0.000 0.767 82 E CB 1.781 31.363 29.700 -0.198 0.000 1.120 82 E HN 0.643 nan 8.360 nan 0.000 0.405 83 L N 4.307 125.359 121.223 -0.285 0.000 2.325 83 L HA 0.465 4.795 4.340 -0.017 0.000 0.281 83 L C -0.771 176.009 176.870 -0.150 0.000 1.004 83 L CA -0.228 54.474 54.840 -0.231 0.000 0.823 83 L CB 1.539 43.450 42.059 -0.246 0.000 1.236 83 L HN 0.617 nan 8.230 nan 0.000 0.415 84 S N 1.927 117.560 115.700 -0.111 0.000 2.747 84 S HA 0.678 5.138 4.470 -0.017 0.000 0.300 84 S C 0.225 174.803 174.600 -0.038 0.000 1.121 84 S CA -0.089 58.065 58.200 -0.076 0.000 0.995 84 S CB 1.339 64.491 63.200 -0.080 0.000 1.113 84 S HN 0.781 nan 8.310 nan 0.000 0.547 85 S N 0.084 115.767 115.700 -0.029 0.000 3.550 85 S HA -0.123 4.337 4.470 -0.017 0.000 0.372 85 S C 0.154 174.757 174.600 0.005 0.000 0.966 85 S CA 0.228 58.421 58.200 -0.011 0.000 1.229 85 S CB -2.006 61.189 63.200 -0.009 0.000 0.917 85 S HN 0.612 nan 8.310 nan 0.000 0.496 86 L N 1.285 122.509 121.223 0.003 0.000 2.483 86 L HA 0.269 4.599 4.340 -0.017 0.000 0.276 86 L C 1.107 177.997 176.870 0.033 0.000 1.213 86 L CA 0.422 55.276 54.840 0.024 0.000 0.843 86 L CB 0.251 42.319 42.059 0.015 0.000 1.107 86 L HN 0.498 nan 8.230 nan 0.000 0.487 87 R N 0.038 120.570 120.500 0.052 0.000 2.888 87 R HA 0.430 4.760 4.340 -0.017 0.000 0.264 87 R C 0.800 177.140 176.300 0.066 0.000 1.045 87 R CA -0.314 55.813 56.100 0.046 0.000 0.962 87 R CB 1.122 31.443 30.300 0.034 0.000 1.210 87 R HN 0.548 nan 8.270 nan 0.000 0.479 88 S N 0.072 115.805 115.700 0.054 0.000 2.383 88 S HA -0.205 4.255 4.470 -0.017 0.000 0.229 88 S C 1.129 175.780 174.600 0.085 0.000 1.030 88 S CA 1.594 59.835 58.200 0.067 0.000 1.002 88 S CB -0.411 62.814 63.200 0.042 0.000 0.829 88 S HN 0.722 nan 8.310 nan 0.000 0.467 89 E N 1.540 121.783 120.200 0.072 0.000 2.409 89 E HA -0.022 4.318 4.350 -0.017 0.000 0.198 89 E C 1.040 177.712 176.600 0.119 0.000 1.024 89 E CA 0.895 57.342 56.400 0.078 0.000 0.861 89 E CB -0.246 29.485 29.700 0.050 0.000 0.788 89 E HN 0.577 nan 8.360 nan 0.000 0.521 90 D N 0.099 120.590 120.400 0.152 0.000 2.349 90 D HA -0.027 4.603 4.640 -0.017 0.000 0.224 90 D C -0.086 176.385 176.300 0.284 0.000 1.029 90 D CA 0.440 54.585 54.000 0.242 0.000 0.879 90 D CB -0.023 40.917 40.800 0.233 0.000 0.906 90 D HN 0.029 nan 8.370 nan 0.000 0.528 91 T N 1.516 116.193 114.554 0.205 0.000 2.793 91 T HA 0.412 4.752 4.350 -0.017 0.000 0.289 91 T C 0.244 175.053 174.700 0.181 0.000 0.956 91 T CA 0.064 62.289 62.100 0.209 0.000 1.177 91 T CB 0.728 69.702 68.868 0.177 0.000 0.897 91 T HN 0.148 nan 8.240 nan 0.000 0.533 92 A N 3.218 126.162 122.820 0.206 0.000 2.515 92 A HA 0.608 4.918 4.320 -0.017 0.000 0.292 92 A C -1.154 176.467 177.584 0.062 0.000 1.065 92 A CA -0.818 51.249 52.037 0.049 0.000 0.641 92 A CB 0.830 19.715 19.000 -0.192 0.000 1.306 92 A HN 0.542 nan 8.150 nan 0.000 0.441 93 V N 1.099 120.983 119.914 -0.050 0.000 2.432 93 V HA 0.409 4.519 4.120 -0.017 0.000 0.275 93 V C -1.000 174.943 176.094 -0.252 0.000 1.043 93 V CA 0.034 62.277 62.300 -0.094 0.000 0.925 93 V CB 0.419 32.154 31.823 -0.146 0.000 0.985 93 V HN 0.650 nan 8.190 nan 0.000 0.466 94 Y N 4.237 124.468 120.300 -0.115 0.000 2.330 94 Y HA 0.590 5.130 4.550 -0.017 0.000 0.336 94 Y C -0.360 175.511 175.900 -0.049 0.000 1.036 94 Y CA -0.364 57.762 58.100 0.044 0.000 1.125 94 Y CB 1.350 39.896 38.460 0.143 0.000 1.194 94 Y HN 0.528 nan 8.280 nan 0.000 0.469 95 Y N 1.744 122.259 120.300 0.358 0.000 2.429 95 Y HA 0.487 5.028 4.550 -0.015 0.000 0.342 95 Y C 0.110 175.926 175.900 -0.141 0.000 1.004 95 Y CA -1.505 56.715 58.100 0.201 0.000 1.075 95 Y CB 1.259 39.915 38.460 0.326 0.000 1.214 95 Y HN 0.708 nan 8.280 nan 0.000 0.455 96 c N 0.879 119.232 118.600 -0.412 0.000 2.405 96 c HA 0.985 5.545 4.570 -0.017 0.000 0.365 96 c C 0.072 173.860 174.090 -0.504 0.000 1.233 96 c CA -0.719 55.041 56.329 -0.948 0.000 2.230 96 c CB -0.029 41.711 42.510 -1.284 0.000 2.443 96 c HN 0.993 nan 8.230 nan 0.000 0.556 97 A N 2.872 125.330 122.820 -0.603 0.000 2.459 97 A HA 0.731 5.041 4.320 -0.017 0.000 0.296 97 A C -0.484 176.928 177.584 -0.287 0.000 1.039 97 A CA -0.567 51.047 52.037 -0.705 0.000 0.698 97 A CB 0.919 18.922 19.000 -1.662 0.000 1.261 97 A HN 1.026 nan 8.150 nan 0.000 0.405 98 R N 1.197 121.627 120.500 -0.117 0.000 2.490 98 R HA 0.559 4.889 4.340 -0.017 0.000 0.278 98 R C 0.118 176.555 176.300 0.227 0.000 1.069 98 R CA 0.522 56.669 56.100 0.079 0.000 1.080 98 R CB 0.705 30.943 30.300 -0.104 0.000 1.030 98 R HN 0.932 nan 8.270 nan 0.000 0.491 99 S N 2.912 118.852 115.700 0.399 0.000 2.566 99 S HA 0.368 4.828 4.470 -0.017 0.000 0.298 99 S C -0.278 174.608 174.600 0.477 0.000 1.083 99 S CA -0.948 57.439 58.200 0.313 0.000 0.978 99 S CB 1.696 64.967 63.200 0.119 0.000 1.073 99 S HN 0.909 nan 8.310 nan 0.000 0.491 100 W N 1.203 122.560 121.300 0.094 0.000 4.409 100 W HA 0.367 5.016 4.660 -0.018 0.000 0.188 100 W C -0.667 175.832 176.519 -0.033 0.000 2.080 100 W CA -0.087 57.314 57.345 0.093 0.000 2.369 100 W CB 0.276 29.829 29.460 0.156 0.000 1.412 100 W HN 0.622 nan 8.180 nan 0.000 0.720 101 E N 1.523 121.715 120.200 -0.013 0.000 2.346 101 E HA 0.446 4.786 4.350 -0.017 0.000 0.239 101 E C -0.085 176.430 176.600 -0.142 0.000 0.943 101 E CA 0.147 56.448 56.400 -0.165 0.000 0.751 101 E CB 0.848 30.486 29.700 -0.104 0.000 1.241 101 E HN 0.455 nan 8.360 nan 0.000 0.423 102 G N 1.972 110.589 108.800 -0.304 0.000 2.712 102 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.683 102 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.683 102 G C -0.880 173.820 174.900 -0.334 0.000 1.320 102 G CA -1.066 43.809 45.100 -0.376 0.000 0.847 102 G HN 0.260 nan 8.290 nan 0.000 0.553 103 F N 1.930 121.861 119.950 -0.031 0.000 2.368 103 F HA 0.334 4.855 4.527 -0.010 0.000 0.362 103 F C 1.521 177.352 175.800 0.050 0.000 1.137 103 F CA -0.443 57.483 58.000 -0.122 0.000 1.161 103 F CB 1.166 39.954 39.000 -0.353 0.000 1.265 103 F HN 0.550 nan 8.300 nan 0.000 0.530 104 D N 0.970 121.466 120.400 0.160 0.000 2.213 104 D HA -0.089 4.541 4.640 -0.017 0.000 0.205 104 D C -0.222 175.983 176.300 -0.158 0.000 0.961 104 D CA 0.987 55.003 54.000 0.027 0.000 0.853 104 D CB -0.260 40.547 40.800 0.013 0.000 0.967 104 D HN 0.316 nan 8.370 nan 0.000 0.496 105 Y N -1.457 118.901 120.300 0.097 0.000 2.442 105 Y HA 0.459 5.000 4.550 -0.017 0.000 0.344 105 Y C -1.020 174.922 175.900 0.070 0.000 0.976 105 Y CA -1.208 56.962 58.100 0.117 0.000 1.040 105 Y CB 1.631 40.067 38.460 -0.040 0.000 1.228 105 Y HN -0.221 nan 8.280 nan 0.000 0.451 106 W N 1.012 122.374 121.300 0.103 0.000 2.844 106 W HA 0.688 5.336 4.660 -0.020 0.000 0.340 106 W C 0.378 176.946 176.519 0.083 0.000 1.093 106 W CA -1.251 56.114 57.345 0.033 0.000 1.212 106 W CB 1.427 30.843 29.460 -0.074 0.000 1.422 106 W HN 0.706 nan 8.180 nan 0.000 0.515 107 G N 1.373 110.352 108.800 0.297 0.000 2.684 107 G HA2 0.156 4.106 3.960 -0.017 0.000 0.255 107 G HA3 0.156 4.106 3.960 -0.017 0.000 0.255 107 G C 0.730 175.848 174.900 0.363 0.000 1.219 107 G CA -0.295 44.954 45.100 0.249 0.000 0.901 107 G HN 0.550 nan 8.290 nan 0.000 0.548 108 Q N -0.198 119.750 119.800 0.247 0.000 2.432 108 Q HA 0.237 4.567 4.340 -0.017 0.000 0.205 108 Q C 0.838 176.976 176.000 0.231 0.000 0.945 108 Q CA 0.999 56.941 55.803 0.233 0.000 0.924 108 Q CB -0.277 28.542 28.738 0.134 0.000 1.016 108 Q HN 1.848 nan 8.270 nan 0.000 0.503 109 G N 0.209 109.087 108.800 0.130 0.000 2.692 109 G HA2 -0.124 3.826 3.960 -0.017 0.000 0.686 109 G HA3 -0.124 3.826 3.960 -0.017 0.000 0.686 109 G C -0.933 173.920 174.900 -0.079 0.000 1.243 109 G CA -0.278 44.658 45.100 -0.273 0.000 0.782 109 G HN 0.207 nan 8.290 nan 0.000 0.625 110 T N 1.843 116.362 114.554 -0.059 0.000 2.881 110 T HA 0.619 4.959 4.350 -0.017 0.000 0.291 110 T C 0.285 175.028 174.700 0.072 0.000 0.990 110 T CA -0.162 61.964 62.100 0.044 0.000 0.976 110 T CB 1.572 70.506 68.868 0.111 0.000 0.970 110 T HN 0.801 nan 8.240 nan 0.000 0.438 111 T N 3.153 117.736 114.554 0.048 0.000 2.814 111 T HA 0.409 4.749 4.350 -0.017 0.000 0.297 111 T C 0.062 174.821 174.700 0.097 0.000 0.956 111 T CA -0.314 61.832 62.100 0.076 0.000 1.123 111 T CB 0.419 69.306 68.868 0.032 0.000 0.902 111 T HN 0.334 nan 8.240 nan 0.000 0.528 112 V N 4.394 124.413 119.914 0.174 0.000 2.407 112 V HA 0.374 4.484 4.120 -0.017 0.000 0.291 112 V C 0.256 176.445 176.094 0.157 0.000 1.018 112 V CA -0.805 61.568 62.300 0.122 0.000 0.842 112 V CB 1.878 33.724 31.823 0.038 0.000 0.996 112 V HN 0.934 nan 8.190 nan 0.000 0.426 113 T N 4.662 119.289 114.554 0.121 0.000 2.771 113 T HA 0.570 4.910 4.350 -0.017 0.000 0.281 113 T C -0.294 174.517 174.700 0.184 0.000 0.982 113 T CA -0.351 61.852 62.100 0.171 0.000 0.978 113 T CB 1.509 70.472 68.868 0.158 0.000 0.930 113 T HN 0.345 nan 8.240 nan 0.000 0.447 114 V N 3.160 123.187 119.914 0.188 0.000 2.378 114 V HA 0.784 4.894 4.120 -0.017 0.000 0.288 114 V C -0.032 176.155 176.094 0.155 0.000 1.016 114 V CA -0.498 61.893 62.300 0.151 0.000 0.840 114 V CB 1.362 33.251 31.823 0.110 0.000 0.994 114 V HN 0.926 nan 8.190 nan 0.000 0.431 115 S N 2.726 118.510 115.700 0.141 0.000 2.552 115 S HA 0.366 4.826 4.470 -0.017 0.000 0.272 115 S C 0.558 175.129 174.600 -0.048 0.000 1.150 115 S CA -0.258 57.969 58.200 0.044 0.000 0.849 115 S CB 2.274 65.512 63.200 0.063 0.000 1.113 115 S HN 0.564 nan 8.310 nan 0.000 0.458 116 S N 1.669 117.303 115.700 -0.110 0.000 2.603 116 S HA 0.302 4.762 4.470 -0.017 0.000 0.220 116 S C 0.901 175.369 174.600 -0.220 0.000 0.967 116 S CA 0.415 58.542 58.200 -0.121 0.000 0.920 116 S CB -0.303 62.843 63.200 -0.090 0.000 0.773 116 S HN 0.923 nan 8.310 nan 0.000 0.529 117 A N 1.505 124.060 122.820 -0.441 0.000 2.425 117 A HA 0.530 4.840 4.320 -0.017 0.000 0.242 117 A C 0.447 177.698 177.584 -0.555 0.000 1.077 117 A CA -0.138 51.497 52.037 -0.670 0.000 0.781 117 A CB 0.299 18.562 19.000 -1.228 0.000 1.020 117 A HN 0.266 nan 8.150 nan 0.000 0.494 118 S N -0.071 115.458 115.700 -0.284 0.000 2.549 118 S HA 0.473 4.933 4.470 -0.017 0.000 0.297 118 S C 0.158 174.883 174.600 0.209 0.000 1.115 118 S CA -0.469 57.726 58.200 -0.008 0.000 1.059 118 S CB 1.262 64.467 63.200 0.008 0.000 1.046 118 S HN 0.773 nan 8.310 nan 0.000 0.506 119 T N 3.461 118.219 114.554 0.339 0.000 2.866 119 T HA 0.100 4.440 4.350 -0.017 0.000 0.293 119 T C 0.006 174.881 174.700 0.292 0.000 1.005 119 T CA 0.635 62.974 62.100 0.397 0.000 1.162 119 T CB -0.192 68.826 68.868 0.251 0.000 0.968 119 T HN 0.455 nan 8.240 nan 0.000 0.530 120 K N 1.859 122.466 120.400 0.345 0.000 2.565 120 K HA 0.500 4.810 4.320 -0.017 0.000 0.251 120 K C 0.067 176.792 176.600 0.208 0.000 0.956 120 K CA -0.696 55.729 56.287 0.230 0.000 0.809 120 K CB 1.560 34.166 32.500 0.176 0.000 1.267 120 K HN 0.733 nan 8.250 nan 0.000 0.438 121 G N 3.596 112.492 108.800 0.159 0.000 2.539 121 G HA2 0.324 4.273 3.960 -0.017 0.000 0.258 121 G HA3 0.324 4.273 3.960 -0.017 0.000 0.258 121 G C -2.417 172.481 174.900 -0.002 0.000 1.202 121 G CA -0.993 44.155 45.100 0.081 0.000 0.851 121 G HN 0.418 nan 8.290 nan 0.000 0.556 122 P HA 0.194 nan 4.420 nan 0.000 0.275 122 P C -0.247 176.992 177.300 -0.102 0.000 1.228 122 P CA -0.293 62.785 63.100 -0.036 0.000 0.786 122 P CB 1.347 32.966 31.700 -0.136 0.000 0.927 123 S N 0.723 116.338 115.700 -0.143 0.000 2.562 123 S HA 0.328 4.787 4.470 -0.017 0.000 0.275 123 S C -0.004 174.231 174.600 -0.608 0.000 1.281 123 S CA -0.494 57.460 58.200 -0.409 0.000 1.045 123 S CB 0.433 63.350 63.200 -0.471 0.000 0.962 123 S HN 0.207 nan 8.310 nan 0.000 0.503 124 V N 4.610 124.119 119.914 -0.674 0.000 2.378 124 V HA 0.480 4.590 4.120 -0.017 0.000 0.288 124 V C -0.949 174.841 176.094 -0.507 0.000 1.016 124 V CA -0.512 61.509 62.300 -0.466 0.000 0.840 124 V CB 0.409 32.084 31.823 -0.246 0.000 0.994 124 V HN 0.770 nan 8.190 nan 0.000 0.431 125 F N 6.179 126.151 119.950 0.038 0.000 2.480 125 F HA 0.611 5.128 4.527 -0.017 0.000 0.329 125 F C -2.081 173.757 175.800 0.062 0.000 1.091 125 F CA -2.668 55.360 58.000 0.046 0.000 0.972 125 F CB 2.381 41.411 39.000 0.049 0.000 1.150 125 F HN 0.293 nan 8.300 nan 0.000 0.467 126 P HA 0.190 nan 4.420 nan 0.000 0.279 126 P C -0.934 176.479 177.300 0.189 0.000 1.239 126 P CA -0.193 63.026 63.100 0.198 0.000 0.789 126 P CB 1.358 33.156 31.700 0.163 0.000 0.933 127 L N 2.238 123.575 121.223 0.189 0.000 2.360 127 L HA 0.435 4.765 4.340 -0.017 0.000 0.265 127 L C 0.851 177.794 176.870 0.121 0.000 1.066 127 L CA -0.840 54.089 54.840 0.147 0.000 0.929 127 L CB 0.611 42.765 42.059 0.159 0.000 1.306 127 L HN 0.371 nan 8.230 nan 0.000 0.434 128 A N 5.033 127.912 122.820 0.098 0.000 2.425 128 A HA 0.514 4.824 4.320 -0.017 0.000 0.249 128 A C -2.113 175.502 177.584 0.052 0.000 1.084 128 A CA -0.942 51.145 52.037 0.082 0.000 0.781 128 A CB -0.277 18.767 19.000 0.074 0.000 1.019 128 A HN 0.383 nan 8.150 nan 0.000 0.490 129 P HA 0.202 nan 4.420 nan 0.000 0.276 129 P C -0.167 177.146 177.300 0.023 0.000 1.230 129 P CA 0.147 63.254 63.100 0.013 0.000 0.776 129 P CB 1.407 33.102 31.700 -0.008 0.000 0.888 130 S N 1.660 117.370 115.700 0.016 0.000 2.801 130 S HA 0.837 5.297 4.470 -0.017 0.000 0.312 130 S C -0.439 174.168 174.600 0.011 0.000 1.112 130 S CA -0.096 58.114 58.200 0.017 0.000 0.943 130 S CB 0.948 64.158 63.200 0.016 0.000 1.269 130 S HN 0.742 nan 8.310 nan 0.000 0.558 138 T N 1.337 115.883 114.554 -0.014 0.000 2.797 138 T HA 0.735 5.075 4.350 -0.017 0.000 0.279 138 T C 0.032 174.712 174.700 -0.032 0.000 0.991 138 T CA 0.193 62.277 62.100 -0.026 0.000 0.979 138 T CB 2.002 70.855 68.868 -0.026 0.000 0.943 138 T HN 0.681 nan 8.240 nan 0.000 0.444 139 A N 2.137 124.925 122.820 -0.053 0.000 2.337 139 A HA 0.889 5.198 4.320 -0.017 0.000 0.329 139 A C -0.163 177.360 177.584 -0.101 0.000 1.146 139 A CA -0.860 51.139 52.037 -0.063 0.000 0.800 139 A CB 0.895 19.857 19.000 -0.063 0.000 1.220 139 A HN 1.020 nan 8.150 nan 0.000 0.472 140 A N 1.352 124.125 122.820 -0.079 0.000 2.324 140 A HA 0.796 5.106 4.320 -0.017 0.000 0.330 140 A C -0.428 177.096 177.584 -0.099 0.000 1.165 140 A CA -0.423 51.557 52.037 -0.094 0.000 0.813 140 A CB 0.374 19.356 19.000 -0.031 0.000 1.197 140 A HN 1.859 nan 8.150 nan 0.000 0.484 141 L N -0.468 120.660 121.223 -0.159 0.000 2.403 141 L HA 1.089 5.419 4.340 -0.017 0.000 0.253 141 L C 0.007 176.842 176.870 -0.058 0.000 1.045 141 L CA -0.308 54.476 54.840 -0.095 0.000 0.845 141 L CB 1.615 43.592 42.059 -0.138 0.000 1.447 141 L HN 1.218 nan 8.230 nan 0.000 0.411 142 G N -1.307 107.587 108.800 0.156 0.000 2.489 142 G HA2 0.559 4.509 3.960 -0.017 0.000 0.305 142 G HA3 0.559 4.509 3.960 -0.017 0.000 0.305 142 G C -2.092 173.099 174.900 0.484 0.000 1.311 142 G CA -0.441 44.894 45.100 0.393 0.000 0.813 142 G HN 0.793 nan 8.290 nan 0.000 0.480 143 c N -0.382 118.480 118.600 0.436 0.000 2.482 143 c HA 0.682 5.242 4.570 -0.017 0.000 0.317 143 c C -0.387 173.829 174.090 0.211 0.000 1.197 143 c CA -0.578 55.889 56.329 0.230 0.000 1.432 143 c CB 0.710 43.239 42.510 0.032 0.000 2.062 143 c HN 0.807 nan 8.230 nan 0.000 0.471 144 L N 4.680 126.027 121.223 0.206 0.000 2.257 144 L HA 0.642 4.972 4.340 -0.017 0.000 0.290 144 L C -0.527 176.438 176.870 0.157 0.000 1.044 144 L CA 0.324 55.297 54.840 0.222 0.000 0.810 144 L CB 0.875 43.106 42.059 0.286 0.000 1.193 144 L HN 0.515 nan 8.230 nan 0.000 0.425 145 V N 5.973 125.973 119.914 0.143 0.000 2.277 145 V HA 0.412 4.522 4.120 -0.017 0.000 0.269 145 V C 0.107 176.332 176.094 0.218 0.000 1.036 145 V CA -0.574 61.779 62.300 0.088 0.000 0.821 145 V CB 0.547 32.392 31.823 0.037 0.000 1.052 145 V HN 0.757 nan 8.190 nan 0.000 0.462 146 K N 3.026 123.528 120.400 0.170 0.000 2.270 146 K HA 0.461 4.770 4.320 -0.017 0.000 0.255 146 K C -0.691 176.023 176.600 0.190 0.000 0.936 146 K CA -0.522 55.896 56.287 0.218 0.000 0.809 146 K CB 1.087 33.767 32.500 0.300 0.000 1.131 146 K HN 0.591 nan 8.250 nan 0.000 0.427 147 D N 2.226 122.705 120.400 0.131 0.000 2.737 147 D HA -0.204 4.425 4.640 -0.017 0.000 0.243 147 D C -1.216 175.150 176.300 0.110 0.000 1.109 147 D CA 1.166 55.211 54.000 0.073 0.000 0.702 147 D CB -1.465 39.390 40.800 0.091 0.000 1.068 147 D HN 0.505 nan 8.370 nan 0.000 0.432 148 Y N -1.413 118.919 120.300 0.053 0.000 2.549 148 Y HA 0.802 5.342 4.550 -0.017 0.000 0.339 148 Y C -0.809 175.226 175.900 0.226 0.000 1.053 148 Y CA -1.695 56.391 58.100 -0.024 0.000 1.105 148 Y CB 1.531 39.786 38.460 -0.342 0.000 1.258 148 Y HN -0.030 nan 8.280 nan 0.000 0.478 149 F N 3.625 123.697 119.950 0.203 0.000 2.635 149 F HA 0.661 5.178 4.527 -0.017 0.000 0.314 149 F C -3.022 173.035 175.800 0.428 0.000 1.119 149 F CA -2.236 55.952 58.000 0.314 0.000 1.000 149 F CB 2.389 41.501 39.000 0.186 0.000 1.278 149 F HN 0.451 nan 8.300 nan 0.000 0.446 150 P HA 0.207 nan 4.420 nan 0.000 0.297 150 P C -0.931 176.308 177.300 -0.102 0.000 1.307 150 P CA -0.234 62.355 63.100 -0.853 0.000 0.773 150 P CB 0.986 32.138 31.700 -0.914 0.000 1.265 151 E N 0.190 120.174 120.200 -0.360 0.000 2.408 151 E HA 0.189 4.529 4.350 -0.017 0.000 0.259 151 E C -1.761 174.781 176.600 -0.097 0.000 1.110 151 E CA -0.764 55.515 56.400 -0.202 0.000 0.929 151 E CB -0.380 29.082 29.700 -0.396 0.000 0.971 151 E HN 0.434 nan 8.360 nan 0.000 0.438 152 P HA 0.293 nan 4.420 nan 0.000 0.290 152 P C -0.815 176.476 177.300 -0.015 0.000 1.302 152 P CA -0.633 62.452 63.100 -0.026 0.000 0.893 152 P CB 1.220 32.890 31.700 -0.049 0.000 1.272 153 V N -2.974 116.861 119.914 -0.132 0.000 2.881 153 V HA 0.885 4.995 4.120 -0.017 0.000 0.316 153 V C -0.164 175.856 176.094 -0.124 0.000 1.070 153 V CA -0.683 61.496 62.300 -0.201 0.000 0.976 153 V CB 1.132 32.663 31.823 -0.487 0.000 1.038 153 V HN 0.779 nan 8.190 nan 0.000 0.446 154 T N 0.049 114.536 114.554 -0.112 0.000 2.829 154 T HA 0.814 5.154 4.350 -0.017 0.000 0.280 154 T C -0.684 173.953 174.700 -0.105 0.000 0.999 154 T CA -0.667 61.383 62.100 -0.084 0.000 0.983 154 T CB 1.449 70.277 68.868 -0.067 0.000 0.968 154 T HN 0.920 nan 8.240 nan 0.000 0.446 155 V N 2.944 122.806 119.914 -0.086 0.000 2.588 155 V HA 0.796 4.906 4.120 -0.017 0.000 0.304 155 V C 0.073 176.105 176.094 -0.104 0.000 1.042 155 V CA -0.734 61.489 62.300 -0.128 0.000 0.877 155 V CB 1.683 33.445 31.823 -0.103 0.000 0.996 155 V HN 1.294 nan 8.190 nan 0.000 0.425 156 S N 2.564 118.154 115.700 -0.183 0.000 2.667 156 S HA 0.828 5.288 4.470 -0.017 0.000 0.292 156 S C -1.784 172.648 174.600 -0.279 0.000 1.126 156 S CA -0.818 57.324 58.200 -0.098 0.000 0.881 156 S CB 1.948 65.124 63.200 -0.040 0.000 1.132 156 S HN 0.522 nan 8.310 nan 0.000 0.492 157 W N 0.880 122.183 121.300 0.005 0.000 2.600 157 W HA 0.537 5.186 4.660 -0.017 0.000 0.325 157 W C -0.249 176.291 176.519 0.034 0.000 1.034 157 W CA -0.232 57.133 57.345 0.032 0.000 1.226 157 W CB 0.971 30.457 29.460 0.043 0.000 1.379 157 W HN 0.839 nan 8.180 nan 0.000 0.466 158 N N 1.975 120.809 118.700 0.224 0.000 2.725 158 N HA -0.241 4.489 4.740 -0.017 0.000 0.251 158 N C 0.158 175.709 175.510 0.069 0.000 1.031 158 N CA 1.682 54.811 53.050 0.131 0.000 0.720 158 N CB -1.720 36.856 38.487 0.150 0.000 0.930 158 N HN 0.531 nan 8.380 nan 0.000 0.543 159 S N -2.987 112.731 115.700 0.030 0.000 3.587 159 S HA -0.137 4.323 4.470 -0.017 0.000 0.337 159 S C 1.361 175.974 174.600 0.021 0.000 1.119 159 S CA 1.758 59.963 58.200 0.007 0.000 0.976 159 S CB -1.579 61.621 63.200 -0.000 0.000 0.922 159 S HN 1.698 nan 8.310 nan 0.000 0.503 160 G N -0.491 108.338 108.800 0.048 0.000 2.175 160 G HA2 -0.119 3.831 3.960 -0.017 0.000 0.244 160 G HA3 -0.119 3.831 3.960 -0.017 0.000 0.244 160 G C 0.888 175.823 174.900 0.059 0.000 0.982 160 G CA 0.904 46.035 45.100 0.052 0.000 0.641 160 G HN 1.685 nan 8.290 nan 0.000 0.527 161 A N -0.841 122.018 122.820 0.065 0.000 1.969 161 A HA 0.505 4.815 4.320 -0.017 0.000 0.218 161 A C 1.261 178.888 177.584 0.072 0.000 1.169 161 A CA 1.740 53.811 52.037 0.056 0.000 0.635 161 A CB 0.013 19.041 19.000 0.046 0.000 0.810 161 A HN 1.317 nan 8.150 nan 0.000 0.445 162 L N 0.935 122.230 121.223 0.120 0.000 2.262 162 L HA 0.473 4.803 4.340 -0.017 0.000 0.288 162 L C 0.905 177.830 176.870 0.092 0.000 1.035 162 L CA 0.930 55.840 54.840 0.117 0.000 0.820 162 L CB 1.277 43.453 42.059 0.194 0.000 1.204 162 L HN 0.299 nan 8.230 nan 0.000 0.424 163 T N -1.250 113.319 114.554 0.024 0.000 3.010 163 T HA 0.210 4.549 4.350 -0.017 0.000 0.252 163 T C 0.742 175.397 174.700 -0.075 0.000 0.963 163 T CA 0.079 62.174 62.100 -0.008 0.000 0.952 163 T CB -0.135 68.734 68.868 0.002 0.000 1.182 163 T HN 0.416 nan 8.240 nan 0.000 0.495 164 S N 1.452 117.109 115.700 -0.073 0.000 2.525 164 S HA 0.459 4.919 4.470 -0.017 0.000 0.285 164 S C 1.532 176.026 174.600 -0.176 0.000 1.283 164 S CA 0.585 58.724 58.200 -0.102 0.000 1.072 164 S CB 0.110 63.271 63.200 -0.065 0.000 0.867 164 S HN 1.150 nan 8.310 nan 0.000 0.492 165 G N 2.127 110.789 108.800 -0.230 0.000 2.162 165 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.260 165 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.260 165 G C 0.130 174.706 174.900 -0.541 0.000 0.976 165 G CA 0.056 44.958 45.100 -0.329 0.000 0.655 165 G HN 0.700 nan 8.290 nan 0.000 0.533 166 V N 2.619 122.238 119.914 -0.491 0.000 2.530 166 V HA 0.459 4.569 4.120 -0.017 0.000 0.282 166 V C 0.209 175.946 176.094 -0.594 0.000 1.048 166 V CA -0.398 61.627 62.300 -0.458 0.000 0.997 166 V CB 1.163 32.860 31.823 -0.210 0.000 0.987 166 V HN 0.366 nan 8.190 nan 0.000 0.477 167 H N 2.459 121.407 119.070 -0.204 0.000 2.800 167 H HA 0.358 4.904 4.556 -0.017 0.000 0.322 167 H C -0.417 174.653 175.328 -0.430 0.000 0.979 167 H CA -0.476 55.346 56.048 -0.377 0.000 1.277 167 H CB 1.753 31.177 29.762 -0.563 0.000 1.484 167 H HN 0.514 nan 8.280 nan 0.000 0.512 168 T N 5.109 119.546 114.554 -0.196 0.000 2.753 168 T HA 0.269 4.609 4.350 -0.017 0.000 0.297 168 T C 0.461 175.074 174.700 -0.144 0.000 0.981 168 T CA -0.477 61.573 62.100 -0.085 0.000 0.956 168 T CB -0.092 68.800 68.868 0.040 0.000 0.936 168 T HN 0.196 nan 8.240 nan 0.000 0.463 169 F N 3.845 123.876 119.950 0.136 0.000 2.450 169 F HA 0.331 4.848 4.527 -0.017 0.000 0.339 169 F C -1.522 174.341 175.800 0.104 0.000 1.146 169 F CA -2.236 55.828 58.000 0.108 0.000 1.267 169 F CB 0.028 39.087 39.000 0.098 0.000 1.178 169 F HN 0.333 nan 8.300 nan 0.000 0.585 170 P HA 0.088 nan 4.420 nan 0.000 0.266 170 P C -0.837 176.596 177.300 0.222 0.000 1.195 170 P CA -0.260 62.962 63.100 0.203 0.000 0.768 170 P CB 0.362 32.163 31.700 0.169 0.000 0.838 171 A N 2.903 125.848 122.820 0.208 0.000 2.425 171 A HA 0.347 4.657 4.320 -0.017 0.000 0.242 171 A C -0.129 177.594 177.584 0.232 0.000 1.077 171 A CA -0.043 52.141 52.037 0.246 0.000 0.781 171 A CB 0.024 19.186 19.000 0.270 0.000 1.020 171 A HN 0.383 nan 8.150 nan 0.000 0.494 172 V N 2.692 122.731 119.914 0.209 0.000 2.555 172 V HA 0.325 4.435 4.120 -0.017 0.000 0.302 172 V C -0.291 175.854 176.094 0.086 0.000 1.038 172 V CA -0.666 61.719 62.300 0.142 0.000 0.887 172 V CB 1.451 33.319 31.823 0.075 0.000 0.991 172 V HN 0.818 nan 8.190 nan 0.000 0.434 173 L N 5.340 126.562 121.223 -0.001 0.000 2.313 173 L HA 0.393 4.723 4.340 -0.017 0.000 0.282 173 L C 0.351 177.119 176.870 -0.171 0.000 1.092 173 L CA 0.494 55.173 54.840 -0.270 0.000 0.831 173 L CB 0.740 42.633 42.059 -0.277 0.000 1.159 173 L HN 0.637 nan 8.230 nan 0.000 0.442 174 Q N 2.765 122.444 119.800 -0.201 0.000 2.318 174 Q HA 0.243 4.573 4.340 -0.017 0.000 0.222 174 Q C 1.170 177.100 176.000 -0.116 0.000 1.003 174 Q CA -0.154 55.577 55.803 -0.119 0.000 0.936 174 Q CB 0.852 29.530 28.738 -0.099 0.000 1.204 174 Q HN 0.752 nan 8.270 nan 0.000 0.524 175 S N 0.628 116.281 115.700 -0.078 0.000 2.442 175 S HA -0.136 4.323 4.470 -0.017 0.000 0.236 175 S C 1.704 176.255 174.600 -0.081 0.000 1.007 175 S CA 1.330 59.488 58.200 -0.069 0.000 0.965 175 S CB -0.121 63.050 63.200 -0.048 0.000 0.773 175 S HN 0.713 nan 8.310 nan 0.000 0.504 176 S N 0.651 116.299 115.700 -0.087 0.000 2.515 176 S HA 0.211 4.671 4.470 -0.017 0.000 0.231 176 S C 1.666 176.186 174.600 -0.133 0.000 0.987 176 S CA 0.807 58.952 58.200 -0.092 0.000 0.936 176 S CB -0.467 62.689 63.200 -0.074 0.000 0.766 176 S HN 0.786 nan 8.310 nan 0.000 0.528 177 G N 0.461 109.159 108.800 -0.171 0.000 2.176 177 G HA2 -0.209 3.741 3.960 -0.017 0.000 0.253 177 G HA3 -0.209 3.741 3.960 -0.017 0.000 0.253 177 G C -0.093 174.643 174.900 -0.273 0.000 0.979 177 G CA 0.305 45.266 45.100 -0.232 0.000 0.641 177 G HN 0.541 nan 8.290 nan 0.000 0.530 178 L N -0.498 120.587 121.223 -0.229 0.000 2.352 178 L HA 0.728 5.057 4.340 -0.017 0.000 0.269 178 L C 0.423 177.076 176.870 -0.361 0.000 1.034 178 L CA -1.521 53.208 54.840 -0.184 0.000 0.806 178 L CB 0.951 42.965 42.059 -0.076 0.000 1.244 178 L HN 0.058 nan 8.230 nan 0.000 0.447 179 Y N -0.273 119.811 120.300 -0.360 0.000 2.403 179 Y HA 0.510 5.049 4.550 -0.017 0.000 0.323 179 Y C 0.285 175.881 175.900 -0.507 0.000 1.226 179 Y CA -0.254 57.527 58.100 -0.532 0.000 1.235 179 Y CB 1.956 39.851 38.460 -0.941 0.000 1.248 179 Y HN 0.459 nan 8.280 nan 0.000 0.489 180 S N 1.948 117.642 115.700 -0.010 0.000 2.537 180 S HA 0.790 5.250 4.470 -0.017 0.000 0.270 180 S C -1.763 172.979 174.600 0.236 0.000 1.142 180 S CA -0.812 57.480 58.200 0.153 0.000 0.870 180 S CB 1.895 65.163 63.200 0.112 0.000 1.112 180 S HN 0.547 nan 8.310 nan 0.000 0.466 181 L N -1.109 120.287 121.223 0.288 0.000 2.622 181 L HA 0.931 5.261 4.340 -0.017 0.000 0.258 181 L C -0.828 176.197 176.870 0.258 0.000 0.996 181 L CA -0.522 54.480 54.840 0.270 0.000 0.858 181 L CB 1.532 43.770 42.059 0.298 0.000 1.449 181 L HN 0.462 nan 8.230 nan 0.000 0.411 182 S N 0.251 116.133 115.700 0.304 0.000 2.537 182 S HA 0.800 5.260 4.470 -0.017 0.000 0.301 182 S C -0.727 174.122 174.600 0.416 0.000 1.092 182 S CA -0.584 57.815 58.200 0.332 0.000 1.048 182 S CB 1.634 65.016 63.200 0.304 0.000 1.053 182 S HN 0.838 nan 8.310 nan 0.000 0.501 183 S N 1.816 117.729 115.700 0.355 0.000 2.473 183 S HA 0.756 5.215 4.470 -0.017 0.000 0.307 183 S C -0.630 174.239 174.600 0.448 0.000 1.094 183 S CA -0.622 57.801 58.200 0.371 0.000 1.070 183 S CB 0.414 63.839 63.200 0.375 0.000 1.019 183 S HN 0.716 nan 8.310 nan 0.000 0.480 184 V N 2.358 122.431 119.914 0.265 0.000 3.074 184 V HA 1.006 5.116 4.120 -0.017 0.000 0.314 184 V C -0.747 175.216 176.094 -0.218 0.000 1.117 184 V CA -0.719 61.640 62.300 0.097 0.000 1.014 184 V CB 1.497 33.441 31.823 0.201 0.000 1.057 184 V HN 0.763 nan 8.190 nan 0.000 0.438 185 V N 1.959 121.621 119.914 -0.421 0.000 2.932 185 V HA 0.788 4.898 4.120 -0.017 0.000 0.307 185 V C -0.169 175.693 176.094 -0.386 0.000 1.147 185 V CA 0.499 62.476 62.300 -0.539 0.000 0.951 185 V CB 2.689 33.939 31.823 -0.955 0.000 1.031 185 V HN 1.477 nan 8.190 nan 0.000 0.426 186 T N 3.589 117.976 114.554 -0.279 0.000 2.829 186 T HA 0.822 5.162 4.350 -0.017 0.000 0.282 186 T C -0.389 174.174 174.700 -0.229 0.000 0.990 186 T CA -0.234 61.744 62.100 -0.203 0.000 1.028 186 T CB 1.341 70.151 68.868 -0.096 0.000 0.951 186 T HN 1.563 nan 8.240 nan 0.000 0.460 187 V N -0.978 118.804 119.914 -0.220 0.000 3.130 187 V HA 0.810 4.920 4.120 -0.017 0.000 0.310 187 V C -3.226 172.817 176.094 -0.084 0.000 1.158 187 V CA -3.357 58.840 62.300 -0.171 0.000 1.029 187 V CB 1.536 33.181 31.823 -0.296 0.000 1.057 187 V HN 0.640 nan 8.190 nan 0.000 0.436 188 P HA 0.277 nan 4.420 nan 0.000 0.267 188 P C 0.809 178.113 177.300 0.008 0.000 1.205 188 P CA 0.322 63.420 63.100 -0.003 0.000 0.765 188 P CB 1.013 32.724 31.700 0.017 0.000 0.828 189 S N 2.077 117.777 115.700 0.000 0.000 2.387 189 S HA -0.185 4.274 4.470 -0.017 0.000 0.230 189 S C 1.923 176.541 174.600 0.029 0.000 1.035 189 S CA 2.017 60.222 58.200 0.009 0.000 1.014 189 S CB -0.821 62.382 63.200 0.004 0.000 0.836 189 S HN 0.706 nan 8.310 nan 0.000 0.466 190 S N 1.954 117.670 115.700 0.027 0.000 2.419 190 S HA -0.134 4.325 4.470 -0.017 0.000 0.235 190 S C 1.867 176.495 174.600 0.047 0.000 1.019 190 S CA 1.379 59.597 58.200 0.031 0.000 0.982 190 S CB -0.684 62.529 63.200 0.023 0.000 0.789 190 S HN 0.640 nan 8.310 nan 0.000 0.490 191 S N 1.594 117.336 115.700 0.070 0.000 2.522 191 S HA 0.205 4.665 4.470 -0.017 0.000 0.227 191 S C 1.709 176.394 174.600 0.143 0.000 0.986 191 S CA 0.228 58.489 58.200 0.103 0.000 0.929 191 S CB -0.780 62.512 63.200 0.154 0.000 0.769 191 S HN 0.548 nan 8.310 nan 0.000 0.529 192 L N 1.015 122.323 121.223 0.140 0.000 2.191 192 L HA 0.044 4.373 4.340 -0.017 0.000 0.212 192 L C 2.760 179.693 176.870 0.105 0.000 1.103 192 L CA 1.176 56.114 54.840 0.163 0.000 0.769 192 L CB -0.932 41.191 42.059 0.107 0.000 0.908 192 L HN 0.561 nan 8.230 nan 0.000 0.438 193 G N -1.134 107.705 108.800 0.065 0.000 2.712 193 G HA2 -0.119 3.831 3.960 -0.017 0.000 0.212 193 G HA3 -0.119 3.831 3.960 -0.017 0.000 0.212 193 G C 1.481 176.395 174.900 0.023 0.000 1.142 193 G CA 1.102 46.226 45.100 0.041 0.000 0.789 193 G HN 0.463 nan 8.290 nan 0.000 0.535 194 T N -3.732 110.831 114.554 0.014 0.000 3.010 194 T HA 0.247 4.586 4.350 -0.017 0.000 0.252 194 T C 0.713 175.379 174.700 -0.057 0.000 0.963 194 T CA -0.113 61.979 62.100 -0.013 0.000 0.952 194 T CB 0.313 69.177 68.868 -0.007 0.000 1.182 194 T HN 0.104 nan 8.240 nan 0.000 0.495 195 Q N 2.542 122.285 119.800 -0.096 0.000 2.257 195 Q HA 0.526 4.856 4.340 -0.017 0.000 0.255 195 Q C -0.942 174.796 176.000 -0.438 0.000 0.920 195 Q CA -0.047 55.592 55.803 -0.274 0.000 0.927 195 Q CB 1.251 29.785 28.738 -0.341 0.000 1.229 195 Q HN 0.236 nan 8.270 nan 0.000 0.433 196 T N 4.707 119.030 114.554 -0.385 0.000 2.869 196 T HA 0.350 4.690 4.350 -0.017 0.000 0.295 196 T C -0.930 173.496 174.700 -0.456 0.000 0.987 196 T CA 0.147 62.079 62.100 -0.280 0.000 1.109 196 T CB 0.134 68.935 68.868 -0.113 0.000 0.932 196 T HN 0.417 nan 8.240 nan 0.000 0.518 197 Y N 2.444 122.818 120.300 0.123 0.000 2.326 197 Y HA 0.575 5.115 4.550 -0.017 0.000 0.331 197 Y C 0.068 176.128 175.900 0.266 0.000 0.962 197 Y CA -0.930 57.306 58.100 0.227 0.000 1.167 197 Y CB 1.023 39.612 38.460 0.216 0.000 1.148 197 Y HN 0.444 nan 8.280 nan 0.000 0.463 198 I N 4.026 124.817 120.570 0.368 0.000 2.466 198 I HA 0.362 4.522 4.170 -0.017 0.000 0.289 198 I C -0.546 175.501 176.117 -0.116 0.000 1.026 198 I CA -0.902 60.470 61.300 0.121 0.000 1.078 198 I CB 1.346 39.368 38.000 0.037 0.000 1.249 198 I HN 0.658 nan 8.210 nan 0.000 0.429 199 c N 3.057 121.352 118.600 -0.509 0.000 2.388 199 c HA 0.600 5.160 4.570 -0.017 0.000 0.362 199 c C -0.187 173.608 174.090 -0.492 0.000 1.266 199 c CA -0.776 54.952 56.329 -1.002 0.000 2.028 199 c CB -0.448 41.236 42.510 -1.377 0.000 2.440 199 c HN 0.807 nan 8.230 nan 0.000 0.547 200 N N 1.871 120.312 118.700 -0.432 0.000 2.446 200 N HA 0.599 5.329 4.740 -0.017 0.000 0.265 200 N C -1.164 174.204 175.510 -0.236 0.000 0.975 200 N CA -0.499 52.401 53.050 -0.249 0.000 0.928 200 N CB 1.817 40.203 38.487 -0.168 0.000 1.160 200 N HN 0.638 nan 8.380 nan 0.000 0.495 201 V N 2.160 121.957 119.914 -0.194 0.000 2.487 201 V HA 0.435 4.545 4.120 -0.017 0.000 0.298 201 V C -0.613 175.403 176.094 -0.129 0.000 1.028 201 V CA -0.841 61.353 62.300 -0.176 0.000 0.860 201 V CB 1.377 33.086 31.823 -0.191 0.000 0.991 201 V HN 0.646 nan 8.190 nan 0.000 0.427 202 N N 2.259 120.890 118.700 -0.114 0.000 2.362 202 N HA 0.444 5.174 4.740 -0.017 0.000 0.298 202 N C -0.845 174.636 175.510 -0.049 0.000 1.048 202 N CA -0.500 52.503 53.050 -0.078 0.000 0.858 202 N CB 1.397 39.839 38.487 -0.076 0.000 1.218 202 N HN 0.816 nan 8.380 nan 0.000 0.488 203 H N 0.836 119.818 119.070 -0.146 0.000 3.036 203 H HA 0.102 4.648 4.556 -0.017 0.000 0.295 203 H C 0.290 175.564 175.328 -0.090 0.000 1.124 203 H CA -0.181 55.777 56.048 -0.151 0.000 1.507 203 H CB 0.949 30.608 29.762 -0.171 0.000 1.591 203 H HN 0.352 nan 8.280 nan 0.000 0.510 204 K N 3.914 124.128 120.400 -0.309 0.000 2.057 204 K HA -0.005 4.305 4.320 -0.017 0.000 0.207 204 K C -1.285 175.135 176.600 -0.300 0.000 1.049 204 K CA 1.380 57.522 56.287 -0.240 0.000 0.931 204 K CB -0.924 31.473 32.500 -0.172 0.000 0.714 204 K HN 0.552 nan 8.250 nan 0.000 0.440 205 P HA -0.103 nan 4.420 nan 0.000 0.217 205 P C 1.218 178.413 177.300 -0.176 0.000 1.148 205 P CA 1.917 64.815 63.100 -0.336 0.000 0.828 205 P CB -0.117 31.346 31.700 -0.395 0.000 0.783 206 S N -2.925 112.680 115.700 -0.159 0.000 2.557 206 S HA 0.169 4.629 4.470 -0.017 0.000 0.223 206 S C 0.817 175.435 174.600 0.030 0.000 0.969 206 S CA 0.014 58.254 58.200 0.066 0.000 0.927 206 S CB -1.044 62.330 63.200 0.288 0.000 0.806 206 S HN 0.008 nan 8.310 nan 0.000 0.489 207 N N 1.006 119.687 118.700 -0.032 0.000 2.725 207 N HA -0.149 4.581 4.740 -0.017 0.000 0.249 207 N C -1.034 174.472 175.510 -0.006 0.000 1.103 207 N CA 1.146 54.180 53.050 -0.026 0.000 0.707 207 N CB -1.954 36.524 38.487 -0.015 0.000 1.043 207 N HN 0.535 nan 8.380 nan 0.000 0.553 208 T N 1.307 115.869 114.554 0.013 0.000 2.806 208 T HA 0.391 4.731 4.350 -0.017 0.000 0.290 208 T C 0.073 174.764 174.700 -0.016 0.000 0.966 208 T CA -0.269 61.841 62.100 0.016 0.000 1.060 208 T CB 1.186 70.087 68.868 0.055 0.000 0.927 208 T HN 0.087 nan 8.240 nan 0.000 0.485 209 K N 2.689 123.071 120.400 -0.031 0.000 2.545 209 K HA 0.591 4.901 4.320 -0.017 0.000 0.252 209 K C -1.355 175.211 176.600 -0.057 0.000 0.948 209 K CA -0.670 55.588 56.287 -0.049 0.000 0.827 209 K CB 2.212 34.685 32.500 -0.045 0.000 1.128 209 K HN 0.287 nan 8.250 nan 0.000 0.429 210 V N 2.593 122.460 119.914 -0.079 0.000 2.555 210 V HA 0.336 4.446 4.120 -0.017 0.000 0.302 210 V C -0.790 175.241 176.094 -0.105 0.000 1.038 210 V CA -0.800 61.446 62.300 -0.089 0.000 0.887 210 V CB 2.022 33.779 31.823 -0.111 0.000 0.991 210 V HN 0.684 nan 8.190 nan 0.000 0.434 211 D N 3.402 123.748 120.400 -0.089 0.000 2.502 211 D HA 0.477 5.106 4.640 -0.017 0.000 0.249 211 D C -0.647 175.604 176.300 -0.081 0.000 1.092 211 D CA -0.582 53.360 54.000 -0.096 0.000 0.839 211 D CB 2.430 43.189 40.800 -0.068 0.000 1.264 211 D HN 0.338 nan 8.370 nan 0.000 0.511 212 K N 1.676 122.016 120.400 -0.100 0.000 2.450 212 K HA 0.224 4.534 4.320 -0.017 0.000 0.257 212 K C -0.665 175.927 176.600 -0.013 0.000 0.953 212 K CA -0.717 55.538 56.287 -0.055 0.000 0.844 212 K CB 1.276 33.736 32.500 -0.066 0.000 1.103 212 K HN 0.110 nan 8.250 nan 0.000 0.429 213 K N 3.312 123.730 120.400 0.031 0.000 2.322 213 K HA 0.252 4.562 4.320 -0.017 0.000 0.283 213 K C -0.978 175.697 176.600 0.125 0.000 1.042 213 K CA -0.490 55.846 56.287 0.081 0.000 0.958 213 K CB 0.673 33.211 32.500 0.064 0.000 0.984 213 K HN 0.357 nan 8.250 nan 0.000 0.473 214 V N 5.974 126.012 119.914 0.206 0.000 2.328 214 V HA 0.206 4.315 4.120 -0.017 0.000 0.278 214 V C -0.372 175.847 176.094 0.210 0.000 1.021 214 V CA -0.616 61.819 62.300 0.224 0.000 0.838 214 V CB 0.935 32.952 31.823 0.322 0.000 0.999 214 V HN 0.893 nan 8.190 nan 0.000 0.447 215 E N 5.425 125.714 120.200 0.150 0.000 2.277 215 E HA 0.682 5.021 4.350 -0.017 0.000 0.266 215 E C -2.979 173.682 176.600 0.101 0.000 0.901 215 E CA -2.518 53.959 56.400 0.128 0.000 0.782 215 E CB 1.911 31.670 29.700 0.098 0.000 1.228 215 E HN 0.328 nan 8.360 nan 0.000 0.424 216 P HA 0.029 nan 4.420 nan 0.000 0.269 216 P C -0.865 176.468 177.300 0.055 0.000 1.215 216 P CA -0.075 63.065 63.100 0.066 0.000 0.780 216 P CB 0.445 32.181 31.700 0.060 0.000 0.898 217 K N 0.000 120.427 120.400 0.045 0.000 2.780 217 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 217 K CA 0.000 56.309 56.287 0.037 0.000 0.838 217 K CB 0.000 32.522 32.500 0.037 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543