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 2zck_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScKASFDGD SYMNWYQQKP GQPPKLLIFA DATA SEQUENCE ASNLASGIPA RLSGSGSGTD FTLNIQPVEE EDAATYYcQQ SNEDPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 1.365 121.946 120.570 0.018 0.000 2.291 2 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 2 I C 0.278 176.404 176.117 0.015 0.000 1.050 2 I CA -0.851 60.458 61.300 0.015 0.000 1.245 2 I CB 1.093 39.095 38.000 0.002 0.000 1.405 2 I HN 0.108 nan 8.210 nan 0.000 0.478 3 V N 8.507 128.436 119.914 0.025 0.000 2.567 3 V HA 0.506 4.626 4.120 -0.000 0.000 0.289 3 V C -0.440 175.674 176.094 0.034 0.000 1.049 3 V CA -0.253 62.066 62.300 0.032 0.000 0.969 3 V CB 1.598 33.444 31.823 0.037 0.000 0.995 3 V HN 0.564 nan 8.190 nan 0.000 0.471 4 L N 5.579 126.824 121.223 0.038 0.000 2.362 4 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 4 L C -0.233 176.673 176.870 0.061 0.000 0.998 4 L CA -0.409 54.453 54.840 0.036 0.000 0.820 4 L CB 2.307 44.362 42.059 -0.005 0.000 1.270 4 L HN 0.614 nan 8.230 nan 0.000 0.415 5 T N 2.264 116.861 114.554 0.071 0.000 2.821 5 T HA 0.322 4.672 4.350 -0.000 0.000 0.307 5 T C -0.322 174.439 174.700 0.102 0.000 1.034 5 T CA -0.574 61.574 62.100 0.081 0.000 0.953 5 T CB 0.917 69.828 68.868 0.070 0.000 0.968 5 T HN 0.462 nan 8.240 nan 0.000 0.462 6 Q N 1.733 121.602 119.800 0.114 0.000 2.261 6 Q HA 0.531 4.871 4.340 -0.000 0.000 0.252 6 Q C -0.124 175.948 176.000 0.121 0.000 0.915 6 Q CA -0.452 55.440 55.803 0.149 0.000 0.915 6 Q CB 1.304 30.145 28.738 0.172 0.000 1.204 6 Q HN 0.541 nan 8.270 nan 0.000 0.421 7 S N 3.073 118.849 115.700 0.126 0.000 2.519 7 S HA 0.602 5.072 4.470 -0.000 0.000 0.309 7 S C -2.445 172.199 174.600 0.074 0.000 1.100 7 S CA -1.572 56.680 58.200 0.086 0.000 1.059 7 S CB 1.074 64.316 63.200 0.071 0.000 1.008 7 S HN 0.406 nan 8.310 nan 0.000 0.478 8 P HA 0.463 nan 4.420 nan 0.000 0.310 8 P C 0.414 177.746 177.300 0.053 0.000 1.309 8 P CA -0.443 62.685 63.100 0.046 0.000 0.769 8 P CB 0.891 32.610 31.700 0.031 0.000 1.327 9 A N -0.179 122.666 122.820 0.042 0.000 1.874 9 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 9 A C 1.053 178.659 177.584 0.037 0.000 1.189 9 A CA 1.341 53.402 52.037 0.040 0.000 0.615 9 A CB -0.937 18.080 19.000 0.029 0.000 0.830 9 A HN 0.565 nan 8.150 nan 0.000 0.443 10 S N -1.769 113.950 115.700 0.031 0.000 2.599 10 S HA 0.739 5.209 4.470 -0.000 0.000 0.294 10 S C -0.979 173.643 174.600 0.036 0.000 1.094 10 S CA -0.441 57.780 58.200 0.036 0.000 0.931 10 S CB 1.825 65.039 63.200 0.023 0.000 1.093 10 S HN 0.543 nan 8.310 nan 0.000 0.488 11 L N 1.214 122.465 121.223 0.046 0.000 2.545 11 L HA 0.790 5.130 4.340 -0.000 0.000 0.258 11 L C -1.744 175.160 176.870 0.057 0.000 0.942 11 L CA -0.425 54.438 54.840 0.038 0.000 0.855 11 L CB 1.573 43.641 42.059 0.016 0.000 1.374 11 L HN 0.833 nan 8.230 nan 0.000 0.411 12 A N 4.330 127.185 122.820 0.059 0.000 2.335 12 A HA 0.814 5.134 4.320 -0.000 0.000 0.304 12 A C -1.275 176.343 177.584 0.058 0.000 1.118 12 A CA -0.396 51.693 52.037 0.087 0.000 0.757 12 A CB 1.509 20.588 19.000 0.131 0.000 1.188 12 A HN 0.893 nan 8.150 nan 0.000 0.460 13 V N 0.116 120.056 119.914 0.044 0.000 2.925 13 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 13 V C 0.061 176.158 176.094 0.004 0.000 1.104 13 V CA -0.691 61.618 62.300 0.015 0.000 0.954 13 V CB 1.308 33.125 31.823 -0.010 0.000 1.022 13 V HN 0.734 nan 8.190 nan 0.000 0.427 14 S N 2.709 118.406 115.700 -0.006 0.000 2.655 14 S HA 0.482 4.952 4.470 -0.000 0.000 0.265 14 S C 1.108 175.692 174.600 -0.027 0.000 1.240 14 S CA -0.700 57.487 58.200 -0.022 0.000 0.986 14 S CB 0.970 64.158 63.200 -0.020 0.000 0.985 14 S HN 0.732 nan 8.310 nan 0.000 0.562 15 L N 1.286 122.489 121.223 -0.034 0.000 2.131 15 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 15 L C 2.378 179.231 176.870 -0.027 0.000 1.092 15 L CA 1.871 56.692 54.840 -0.032 0.000 0.759 15 L CB -2.036 40.002 42.059 -0.035 0.000 0.903 15 L HN 0.906 nan 8.230 nan 0.000 0.435 16 G N -1.730 107.055 108.800 -0.025 0.000 2.551 16 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 16 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 16 G C 1.017 175.901 174.900 -0.026 0.000 1.137 16 G CA -0.124 44.961 45.100 -0.024 0.000 0.798 16 G HN 0.287 nan 8.290 nan 0.000 0.536 17 Q N -0.559 119.225 119.800 -0.027 0.000 2.544 17 Q HA 0.436 4.776 4.340 -0.000 0.000 0.194 17 Q C 0.515 176.491 176.000 -0.040 0.000 1.104 17 Q CA -0.280 55.506 55.803 -0.029 0.000 1.131 17 Q CB 0.408 29.133 28.738 -0.023 0.000 1.210 17 Q HN 0.301 nan 8.270 nan 0.000 0.639 18 R N 0.099 120.571 120.500 -0.046 0.000 2.387 18 R HA 0.702 5.042 4.340 -0.000 0.000 0.314 18 R C -1.575 174.679 176.300 -0.077 0.000 0.958 18 R CA -0.502 55.560 56.100 -0.064 0.000 0.846 18 R CB 0.992 31.256 30.300 -0.061 0.000 1.147 18 R HN 0.582 nan 8.270 nan 0.000 0.447 19 A N 3.260 126.014 122.820 -0.110 0.000 2.276 19 A HA 0.461 4.781 4.320 -0.000 0.000 0.316 19 A C -0.782 176.696 177.584 -0.177 0.000 1.229 19 A CA -0.470 51.484 52.037 -0.139 0.000 0.851 19 A CB 1.333 20.226 19.000 -0.179 0.000 1.165 19 A HN 0.719 nan 8.150 nan 0.000 0.513 20 T N 4.316 118.782 114.554 -0.146 0.000 2.864 20 T HA 0.452 4.802 4.350 -0.000 0.000 0.310 20 T C -0.404 174.214 174.700 -0.137 0.000 1.040 20 T CA -0.207 61.803 62.100 -0.150 0.000 0.977 20 T CB 0.190 69.001 68.868 -0.094 0.000 0.976 20 T HN 0.424 nan 8.240 nan 0.000 0.459 21 I N 3.638 124.085 120.570 -0.205 0.000 2.377 21 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 21 I C 0.839 176.951 176.117 -0.009 0.000 0.987 21 I CA -0.906 60.331 61.300 -0.105 0.000 1.185 21 I CB 1.285 39.195 38.000 -0.148 0.000 1.341 21 I HN 0.653 nan 8.210 nan 0.000 0.455 22 S N 4.956 120.738 115.700 0.137 0.000 2.681 22 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 22 S C -0.550 174.275 174.600 0.376 0.000 1.113 22 S CA -0.626 57.720 58.200 0.243 0.000 1.013 22 S CB 2.125 65.408 63.200 0.139 0.000 1.076 22 S HN 0.784 nan 8.310 nan 0.000 0.534 23 c N 2.264 121.101 118.600 0.393 0.000 2.679 23 c HA 0.689 5.259 4.570 -0.000 0.000 0.354 23 c C -0.718 173.520 174.090 0.246 0.000 1.067 23 c CA -0.547 55.949 56.329 0.279 0.000 1.317 23 c CB -0.081 42.516 42.510 0.144 0.000 1.843 23 c HN 1.140 nan 8.230 nan 0.000 0.459 24 K N 4.255 124.755 120.400 0.165 0.000 2.143 24 K HA 0.826 5.146 4.320 -0.000 0.000 0.272 24 K C -0.244 176.428 176.600 0.122 0.000 1.001 24 K CA 0.045 56.415 56.287 0.138 0.000 0.915 24 K CB 1.384 33.940 32.500 0.092 0.000 1.047 24 K HN 0.887 nan 8.250 nan 0.000 0.458 25 A N 2.020 124.918 122.820 0.131 0.000 2.355 25 A HA 0.357 4.677 4.320 -0.000 0.000 0.324 25 A C 0.516 178.146 177.584 0.075 0.000 1.117 25 A CA -0.379 51.720 52.037 0.103 0.000 0.785 25 A CB 1.255 20.340 19.000 0.141 0.000 1.254 25 A HN 0.906 nan 8.150 nan 0.000 0.453 26 S N 0.524 116.258 115.700 0.056 0.000 2.515 26 S HA 0.098 4.568 4.470 -0.000 0.000 0.231 26 S C 0.053 174.680 174.600 0.044 0.000 0.987 26 S CA 0.701 58.928 58.200 0.045 0.000 0.936 26 S CB -0.313 62.909 63.200 0.037 0.000 0.766 26 S HN 0.824 nan 8.310 nan 0.000 0.528 27 F N 2.298 122.407 119.950 0.265 0.000 2.536 27 F HA 0.427 4.954 4.527 0.001 0.000 0.322 27 F C 0.404 176.289 175.800 0.142 0.000 1.144 27 F CA -0.190 57.926 58.000 0.194 0.000 0.924 27 F CB 1.561 40.706 39.000 0.242 0.000 1.181 27 F HN 0.177 nan 8.300 nan 0.000 0.438 28 D N 2.767 122.825 120.400 -0.569 0.000 2.975 28 D HA -0.250 4.390 4.640 -0.000 0.000 0.168 28 D C 0.951 177.174 176.300 -0.129 0.000 1.704 28 D CA 2.329 56.114 54.000 -0.358 0.000 1.953 28 D CB -1.443 39.110 40.800 -0.411 0.000 1.364 28 D HN 1.485 nan 8.370 nan 0.000 0.409 29 G N -0.450 108.334 108.800 -0.026 0.000 3.382 29 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.214 29 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.214 29 G C -0.411 174.503 174.900 0.024 0.000 1.025 29 G CA 0.319 45.417 45.100 -0.002 0.000 0.869 29 G HN 0.634 nan 8.290 nan 0.000 0.458 30 D N 1.851 122.278 120.400 0.044 0.000 2.401 30 D HA 0.500 5.140 4.640 -0.000 0.000 0.254 30 D C 0.492 176.758 176.300 -0.056 0.000 1.192 30 D CA 0.676 54.675 54.000 -0.001 0.000 0.885 30 D CB 1.206 42.040 40.800 0.057 0.000 1.147 30 D HN 0.171 nan 8.370 nan 0.000 0.478 31 S N 3.043 118.644 115.700 -0.164 0.000 2.616 31 S HA 0.344 4.814 4.470 -0.000 0.000 0.277 31 S C -0.520 173.754 174.600 -0.543 0.000 1.234 31 S CA -0.518 57.594 58.200 -0.146 0.000 1.028 31 S CB 0.352 63.549 63.200 -0.004 0.000 0.988 31 S HN 0.454 nan 8.310 nan 0.000 0.522 32 Y N 2.103 122.372 120.300 -0.052 0.000 2.634 32 Y HA 0.417 4.967 4.550 -0.000 0.000 0.292 32 Y C -0.113 175.630 175.900 -0.262 0.000 0.996 32 Y CA -0.624 57.397 58.100 -0.131 0.000 1.165 32 Y CB 0.536 38.912 38.460 -0.140 0.000 1.194 32 Y HN 0.523 nan 8.280 nan 0.000 0.585 33 M N 2.019 121.443 119.600 -0.293 0.000 2.205 33 M HA 0.499 4.979 4.480 -0.000 0.000 0.344 33 M C -1.582 174.488 176.300 -0.384 0.000 1.085 33 M CA -0.433 54.543 55.300 -0.540 0.000 1.001 33 M CB 0.555 32.430 32.600 -1.209 0.000 1.626 33 M HN 0.054 nan 8.290 nan 0.000 0.442 34 N N 4.090 122.556 118.700 -0.391 0.000 2.225 34 N HA 0.437 5.177 4.740 -0.000 0.000 0.298 34 N C -1.997 173.245 175.510 -0.445 0.000 1.076 34 N CA -0.216 52.657 53.050 -0.295 0.000 0.792 34 N CB 1.307 39.676 38.487 -0.197 0.000 1.498 34 N HN 0.707 nan 8.380 nan 0.000 0.474 35 W N 1.256 122.406 121.300 -0.250 0.000 2.520 35 W HA 0.487 5.147 4.660 -0.000 0.000 0.323 35 W C -0.412 175.913 176.519 -0.322 0.000 1.062 35 W CA -0.401 56.876 57.345 -0.113 0.000 1.215 35 W CB 0.800 30.260 29.460 -0.000 0.000 1.340 35 W HN 0.393 nan 8.180 nan 0.000 0.516 36 Y N 0.794 121.371 120.300 0.462 0.000 2.570 36 Y HA 0.441 4.991 4.550 -0.000 0.000 0.345 36 Y C -0.104 175.988 175.900 0.320 0.000 1.014 36 Y CA -1.418 56.898 58.100 0.361 0.000 1.063 36 Y CB 2.015 40.674 38.460 0.333 0.000 1.272 36 Y HN 0.297 nan 8.280 nan 0.000 0.477 37 Q N 1.948 121.933 119.800 0.309 0.000 2.356 37 Q HA 0.422 4.762 4.340 -0.000 0.000 0.270 37 Q C -1.738 174.279 176.000 0.030 0.000 1.058 37 Q CA -0.875 54.906 55.803 -0.038 0.000 0.802 37 Q CB 2.288 30.950 28.738 -0.126 0.000 1.303 37 Q HN 0.797 nan 8.270 nan 0.000 0.444 38 Q N 3.248 123.019 119.800 -0.048 0.000 2.274 38 Q HA 0.375 4.715 4.340 -0.000 0.000 0.268 38 Q C -1.608 174.374 176.000 -0.029 0.000 1.015 38 Q CA -0.473 55.347 55.803 0.029 0.000 0.775 38 Q CB 1.709 30.537 28.738 0.150 0.000 1.256 38 Q HN 0.526 nan 8.270 nan 0.000 0.442 39 K N 3.603 123.992 120.400 -0.019 0.000 2.118 39 K HA 0.528 4.848 4.320 -0.000 0.000 0.254 39 K C -2.389 174.214 176.600 0.006 0.000 0.961 39 K CA -1.940 54.339 56.287 -0.013 0.000 0.876 39 K CB 1.252 33.744 32.500 -0.014 0.000 1.077 39 K HN 0.438 nan 8.250 nan 0.000 0.440 40 P HA -0.044 nan 4.420 nan 0.000 0.268 40 P C 0.497 177.803 177.300 0.010 0.000 1.205 40 P CA 0.549 63.660 63.100 0.019 0.000 0.771 40 P CB 0.572 32.289 31.700 0.028 0.000 0.858 41 G N 1.500 110.305 108.800 0.007 0.000 2.179 41 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 41 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 41 G C -0.086 174.812 174.900 -0.003 0.000 0.977 41 G CA 0.382 45.483 45.100 0.001 0.000 0.641 41 G HN 0.833 nan 8.290 nan 0.000 0.533 42 Q N -0.223 119.575 119.800 -0.003 0.000 2.456 42 Q HA 0.726 5.066 4.340 -0.000 0.000 0.283 42 Q C -3.088 172.907 176.000 -0.008 0.000 1.084 42 Q CA -2.366 53.435 55.803 -0.004 0.000 0.801 42 Q CB 2.585 31.324 28.738 0.002 0.000 1.434 42 Q HN 0.198 nan 8.270 nan 0.000 0.419 43 P HA 0.193 nan 4.420 nan 0.000 0.272 43 P C -2.375 174.927 177.300 0.004 0.000 1.223 43 P CA -0.995 62.092 63.100 -0.021 0.000 0.784 43 P CB -0.227 31.463 31.700 -0.017 0.000 0.923 44 P HA 0.155 nan 4.420 nan 0.000 0.270 44 P C -0.452 176.932 177.300 0.140 0.000 1.223 44 P CA 0.132 63.271 63.100 0.066 0.000 0.785 44 P CB 0.838 32.546 31.700 0.013 0.000 0.923 45 K N 1.207 121.732 120.400 0.209 0.000 2.259 45 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 45 K C -0.784 176.004 176.600 0.313 0.000 0.936 45 K CA -1.067 55.343 56.287 0.205 0.000 0.810 45 K CB 1.002 33.578 32.500 0.127 0.000 1.143 45 K HN 0.262 nan 8.250 nan 0.000 0.427 46 L N 5.400 126.772 121.223 0.248 0.000 2.315 46 L HA 0.147 4.487 4.340 -0.000 0.000 0.283 46 L C -0.206 176.714 176.870 0.082 0.000 1.089 46 L CA 0.131 55.038 54.840 0.111 0.000 0.833 46 L CB 0.628 42.740 42.059 0.089 0.000 1.170 46 L HN 0.772 nan 8.230 nan 0.000 0.442 47 L N 5.872 127.131 121.223 0.060 0.000 2.187 47 L HA 0.309 4.649 4.340 -0.000 0.000 0.197 47 L C 0.399 177.344 176.870 0.125 0.000 1.090 47 L CA 0.976 55.889 54.840 0.122 0.000 0.781 47 L CB -0.307 41.861 42.059 0.182 0.000 0.956 47 L HN 0.438 nan 8.230 nan 0.000 0.463 48 I N -0.044 120.605 120.570 0.131 0.000 2.509 48 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 48 I C -0.710 175.484 176.117 0.129 0.000 1.020 48 I CA -0.768 60.604 61.300 0.121 0.000 1.088 48 I CB 1.523 39.607 38.000 0.141 0.000 1.267 48 I HN -0.007 nan 8.210 nan 0.000 0.430 49 F N 2.414 122.345 119.950 -0.031 0.000 2.561 49 F HA 0.839 5.366 4.527 -0.000 0.000 0.321 49 F C 0.682 176.444 175.800 -0.065 0.000 1.065 49 F CA -1.389 56.567 58.000 -0.074 0.000 0.934 49 F CB 1.388 40.349 39.000 -0.065 0.000 1.215 49 F HN 0.661 nan 8.300 nan 0.000 0.471 50 A N 1.744 124.549 122.820 -0.025 0.000 2.466 50 A HA 0.197 4.517 4.320 -0.000 0.000 0.295 50 A C 1.490 178.983 177.584 -0.152 0.000 1.465 50 A CA 1.559 53.503 52.037 -0.156 0.000 0.744 50 A CB -2.057 16.849 19.000 -0.157 0.000 1.098 50 A HN 2.931 nan 8.150 nan 0.000 0.402 51 A N -2.228 120.541 122.820 -0.086 0.000 2.066 51 A HA -0.252 4.068 4.320 -0.000 0.000 0.231 51 A C 2.357 179.995 177.584 0.091 0.000 0.465 51 A CA 2.908 54.994 52.037 0.082 0.000 1.110 51 A CB -2.195 16.949 19.000 0.239 0.000 1.434 51 A HN 2.583 nan 8.150 nan 0.000 0.706 52 S N -1.390 114.272 115.700 -0.063 0.000 2.728 52 S HA 0.252 4.722 4.470 -0.000 0.000 0.257 52 S C 0.057 174.518 174.600 -0.231 0.000 1.060 52 S CA 0.427 58.568 58.200 -0.098 0.000 1.126 52 S CB -0.048 63.112 63.200 -0.066 0.000 1.099 52 S HN 0.610 nan 8.310 nan 0.000 0.617 53 N N 3.289 121.700 118.700 -0.482 0.000 2.442 53 N HA 0.172 4.912 4.740 -0.000 0.000 0.265 53 N C -0.692 174.493 175.510 -0.541 0.000 1.138 53 N CA -0.165 52.435 53.050 -0.749 0.000 0.956 53 N CB 0.921 38.386 38.487 -1.704 0.000 1.067 53 N HN 0.383 nan 8.380 nan 0.000 0.474 54 L N 2.557 123.661 121.223 -0.197 0.000 2.433 54 L HA 0.198 4.538 4.340 -0.000 0.000 0.275 54 L C 0.492 177.475 176.870 0.189 0.000 1.128 54 L CA -0.078 54.759 54.840 -0.005 0.000 0.875 54 L CB 0.003 42.061 42.059 -0.002 0.000 1.171 54 L HN 0.493 nan 8.230 nan 0.000 0.463 55 A N 4.413 127.394 122.820 0.268 0.000 2.386 55 A HA 0.193 4.513 4.320 -0.000 0.000 0.246 55 A C 0.532 178.213 177.584 0.161 0.000 1.089 55 A CA -0.079 52.144 52.037 0.311 0.000 0.790 55 A CB 0.259 19.396 19.000 0.228 0.000 1.042 55 A HN 0.832 nan 8.150 nan 0.000 0.497 56 S N -0.321 115.444 115.700 0.109 0.000 2.552 56 S HA 0.392 4.862 4.470 -0.000 0.000 0.289 56 S C 1.514 176.149 174.600 0.057 0.000 1.304 56 S CA 1.084 59.323 58.200 0.065 0.000 1.063 56 S CB -0.216 63.002 63.200 0.030 0.000 0.848 56 S HN 2.460 nan 8.310 nan 0.000 0.499 57 G N 3.630 112.458 108.800 0.047 0.000 2.212 57 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.266 57 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.266 57 G C 0.203 175.130 174.900 0.044 0.000 0.978 57 G CA 0.367 45.491 45.100 0.040 0.000 0.632 57 G HN 0.668 nan 8.290 nan 0.000 0.537 58 I N 1.819 122.422 120.570 0.054 0.000 2.396 58 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 58 I C -1.833 174.307 176.117 0.039 0.000 0.999 58 I CA -2.667 58.666 61.300 0.054 0.000 1.310 58 I CB 0.733 38.776 38.000 0.070 0.000 1.404 58 I HN -0.141 nan 8.210 nan 0.000 0.496 59 P HA 0.123 nan 4.420 nan 0.000 0.268 59 P C 0.499 177.804 177.300 0.008 0.000 1.204 59 P CA -0.243 62.868 63.100 0.018 0.000 0.768 59 P CB 0.698 32.407 31.700 0.015 0.000 0.842 60 A N 3.926 126.747 122.820 0.002 0.000 2.234 60 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 60 A C 1.869 179.440 177.584 -0.021 0.000 1.167 60 A CA 1.128 53.159 52.037 -0.009 0.000 0.698 60 A CB -0.793 18.201 19.000 -0.009 0.000 0.779 60 A HN 0.512 nan 8.150 nan 0.000 0.475 61 R N -1.246 119.242 120.500 -0.019 0.000 2.152 61 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 61 R C -0.337 175.933 176.300 -0.049 0.000 1.117 61 R CA 0.434 56.516 56.100 -0.030 0.000 0.981 61 R CB -0.413 29.874 30.300 -0.023 0.000 0.870 61 R HN 0.391 nan 8.270 nan 0.000 0.451 62 L N 0.400 121.595 121.223 -0.046 0.000 2.343 62 L HA 0.259 4.599 4.340 -0.000 0.000 0.275 62 L C 0.186 177.007 176.870 -0.083 0.000 1.056 62 L CA -0.061 54.734 54.840 -0.076 0.000 0.804 62 L CB 1.795 43.823 42.059 -0.052 0.000 1.203 62 L HN -0.012 nan 8.230 nan 0.000 0.440 63 S N -0.241 115.384 115.700 -0.125 0.000 2.547 63 S HA 0.904 5.374 4.470 -0.000 0.000 0.270 63 S C -0.717 173.784 174.600 -0.165 0.000 1.150 63 S CA -0.508 57.622 58.200 -0.117 0.000 0.850 63 S CB 1.582 64.725 63.200 -0.095 0.000 1.118 63 S HN 0.880 nan 8.310 nan 0.000 0.461 64 G N 0.415 109.145 108.800 -0.117 0.000 2.571 64 G HA2 0.763 4.723 3.960 -0.000 0.000 0.304 64 G HA3 0.763 4.723 3.960 -0.000 0.000 0.304 64 G C -0.774 174.125 174.900 -0.001 0.000 1.314 64 G CA -0.469 44.579 45.100 -0.087 0.000 0.975 64 G HN 1.618 nan 8.290 nan 0.000 0.485 65 S N -0.555 115.185 115.700 0.065 0.000 2.607 65 S HA 0.975 5.445 4.470 -0.000 0.000 0.273 65 S C -0.052 174.631 174.600 0.138 0.000 1.148 65 S CA -0.098 58.145 58.200 0.071 0.000 0.833 65 S CB 1.856 65.056 63.200 0.000 0.000 1.130 65 S HN 2.573 nan 8.310 nan 0.000 0.470 66 G N 0.071 108.890 108.800 0.031 0.000 2.347 66 G HA2 0.489 4.449 3.960 -0.000 0.000 0.341 66 G HA3 0.489 4.449 3.960 -0.000 0.000 0.341 66 G C -0.662 174.047 174.900 -0.318 0.000 1.287 66 G CA 0.201 45.180 45.100 -0.201 0.000 0.984 66 G HN 2.395 nan 8.290 nan 0.000 0.526 67 S N -1.984 113.271 115.700 -0.742 0.000 2.627 67 S HA 0.894 5.364 4.470 -0.000 0.000 0.268 67 S C 1.145 175.445 174.600 -0.499 0.000 1.130 67 S CA 0.722 58.644 58.200 -0.464 0.000 0.819 67 S CB 1.075 64.188 63.200 -0.145 0.000 1.100 67 S HN 3.083 nan 8.310 nan 0.000 0.465 68 G N 1.471 110.204 108.800 -0.111 0.000 2.675 68 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.312 68 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.312 68 G C 0.793 175.720 174.900 0.046 0.000 1.186 68 G CA 1.694 46.778 45.100 -0.026 0.000 0.965 68 G HN 2.325 nan 8.290 nan 0.000 0.548 69 T N -2.448 112.073 114.554 -0.055 0.000 3.084 69 T HA 0.493 4.843 4.350 -0.000 0.000 0.270 69 T C -0.172 174.532 174.700 0.007 0.000 1.008 69 T CA 0.841 62.991 62.100 0.083 0.000 0.900 69 T CB 0.733 69.639 68.868 0.063 0.000 1.084 69 T HN 0.441 nan 8.240 nan 0.000 0.538 70 D N 1.093 121.268 120.400 -0.374 0.000 2.421 70 D HA 0.470 5.110 4.640 -0.000 0.000 0.254 70 D C -1.365 174.630 176.300 -0.508 0.000 1.238 70 D CA -0.264 53.583 54.000 -0.255 0.000 0.919 70 D CB 1.258 41.955 40.800 -0.170 0.000 1.152 70 D HN 0.217 nan 8.370 nan 0.000 0.552 71 F N 0.382 120.410 119.950 0.130 0.000 2.577 71 F HA 0.518 5.046 4.527 0.000 0.000 0.318 71 F C 0.620 176.587 175.800 0.279 0.000 1.065 71 F CA -0.786 57.338 58.000 0.207 0.000 0.929 71 F CB 2.228 41.393 39.000 0.275 0.000 1.237 71 F HN -0.055 nan 8.300 nan 0.000 0.468 72 T N 0.458 115.234 114.554 0.370 0.000 2.937 72 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 72 T C -1.165 173.390 174.700 -0.241 0.000 0.991 72 T CA -0.685 61.483 62.100 0.112 0.000 0.990 72 T CB 1.152 70.025 68.868 0.009 0.000 0.991 72 T HN 0.704 nan 8.240 nan 0.000 0.440 73 L N 3.648 124.382 121.223 -0.815 0.000 2.331 73 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 73 L C -0.060 176.459 176.870 -0.585 0.000 1.106 73 L CA -0.435 53.727 54.840 -1.130 0.000 0.824 73 L CB 0.731 41.664 42.059 -1.877 0.000 1.142 73 L HN 0.832 nan 8.230 nan 0.000 0.443 74 N N 5.984 124.430 118.700 -0.423 0.000 2.491 74 N HA 0.305 5.045 4.740 -0.000 0.000 0.274 74 N C -1.244 174.121 175.510 -0.241 0.000 1.023 74 N CA -0.631 52.252 53.050 -0.279 0.000 0.902 74 N CB 1.385 39.759 38.487 -0.189 0.000 1.267 74 N HN 0.385 nan 8.380 nan 0.000 0.503 75 I N 2.741 123.170 120.570 -0.236 0.000 2.336 75 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 75 I C 0.038 176.082 176.117 -0.123 0.000 0.991 75 I CA -0.242 60.951 61.300 -0.178 0.000 1.227 75 I CB 1.045 38.923 38.000 -0.202 0.000 1.366 75 I HN 0.650 nan 8.210 nan 0.000 0.466 76 Q N 8.563 128.310 119.800 -0.088 0.000 2.613 76 Q HA 0.294 4.634 4.340 -0.000 0.000 0.231 76 Q C -3.017 172.954 176.000 -0.049 0.000 0.879 76 Q CA -0.883 54.881 55.803 -0.066 0.000 1.083 76 Q CB 2.818 31.515 28.738 -0.069 0.000 1.588 76 Q HN 0.394 nan 8.270 nan 0.000 0.500 77 P HA 0.132 nan 4.420 nan 0.000 0.279 77 P C -0.027 177.252 177.300 -0.035 0.000 1.239 77 P CA -0.256 62.822 63.100 -0.036 0.000 0.789 77 P CB 1.220 32.903 31.700 -0.028 0.000 0.933 78 V N 3.205 123.096 119.914 -0.038 0.000 2.999 78 V HA 0.007 4.127 4.120 -0.000 0.000 0.307 78 V C 0.973 177.054 176.094 -0.021 0.000 1.084 78 V CA 0.787 63.067 62.300 -0.033 0.000 1.155 78 V CB -0.238 31.564 31.823 -0.035 0.000 0.975 78 V HN 0.636 nan 8.190 nan 0.000 0.490 79 E N 1.413 121.606 120.200 -0.011 0.000 2.446 79 E HA 0.320 4.670 4.350 -0.000 0.000 0.276 79 E C 0.207 176.803 176.600 -0.006 0.000 0.969 79 E CA -0.722 55.672 56.400 -0.010 0.000 0.800 79 E CB 1.628 31.326 29.700 -0.004 0.000 1.341 79 E HN 0.678 nan 8.360 nan 0.000 0.460 80 E N 0.684 120.875 120.200 -0.016 0.000 2.153 80 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 80 E C 1.350 177.944 176.600 -0.011 0.000 0.988 80 E CA 1.600 57.986 56.400 -0.024 0.000 0.811 80 E CB -0.166 29.513 29.700 -0.035 0.000 0.746 80 E HN 0.527 nan 8.360 nan 0.000 0.466 81 E N 0.732 120.934 120.200 0.002 0.000 2.435 81 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 81 E C 0.695 177.318 176.600 0.039 0.000 1.029 81 E CA 0.624 57.031 56.400 0.012 0.000 0.865 81 E CB 0.036 29.743 29.700 0.011 0.000 0.833 81 E HN 0.075 nan 8.360 nan 0.000 0.510 82 D N 1.734 122.171 120.400 0.062 0.000 2.371 82 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 82 D C 0.291 176.692 176.300 0.168 0.000 0.986 82 D CA 0.605 54.688 54.000 0.137 0.000 0.899 82 D CB 0.018 40.895 40.800 0.128 0.000 0.902 82 D HN 0.294 nan 8.370 nan 0.000 0.530 83 A N 0.730 123.603 122.820 0.089 0.000 2.496 83 A HA 0.460 4.779 4.320 -0.000 0.000 0.278 83 A C 0.432 178.050 177.584 0.057 0.000 1.137 83 A CA 0.485 52.571 52.037 0.082 0.000 0.805 83 A CB -0.176 18.839 19.000 0.026 0.000 1.077 83 A HN 0.199 nan 8.150 nan 0.000 0.513 84 A N 2.406 125.269 122.820 0.072 0.000 2.483 84 A HA 0.756 5.076 4.320 -0.000 0.000 0.294 84 A C -0.269 177.259 177.584 -0.093 0.000 1.077 84 A CA -0.406 51.587 52.037 -0.074 0.000 0.633 84 A CB 0.279 19.125 19.000 -0.256 0.000 1.318 84 A HN 0.802 nan 8.150 nan 0.000 0.455 85 T N 0.757 115.188 114.554 -0.205 0.000 2.859 85 T HA 0.642 4.992 4.350 -0.000 0.000 0.281 85 T C -1.481 172.955 174.700 -0.441 0.000 1.005 85 T CA 0.274 62.245 62.100 -0.215 0.000 1.025 85 T CB 0.464 69.220 68.868 -0.187 0.000 0.977 85 T HN 0.353 nan 8.240 nan 0.000 0.458 86 Y N 1.474 121.652 120.300 -0.204 0.000 2.341 86 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 86 Y C -0.678 175.175 175.900 -0.078 0.000 0.965 86 Y CA -1.029 57.069 58.100 -0.004 0.000 1.108 86 Y CB 1.149 39.685 38.460 0.128 0.000 1.180 86 Y HN 0.595 nan 8.280 nan 0.000 0.458 87 Y N 2.276 122.863 120.300 0.480 0.000 2.328 87 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 87 Y C 0.203 176.268 175.900 0.276 0.000 0.960 87 Y CA -1.330 57.000 58.100 0.382 0.000 1.134 87 Y CB 1.113 39.794 38.460 0.367 0.000 1.166 87 Y HN 0.722 nan 8.280 nan 0.000 0.464 88 c N 2.906 121.490 118.600 -0.027 0.000 2.466 88 c HA 0.749 5.319 4.570 -0.000 0.000 0.379 88 c C -0.348 173.585 174.090 -0.262 0.000 1.251 88 c CA -0.446 55.456 56.329 -0.712 0.000 2.263 88 c CB 1.009 42.774 42.510 -1.241 0.000 2.511 88 c HN 0.866 nan 8.230 nan 0.000 0.573 89 Q N 1.787 121.371 119.800 -0.360 0.000 2.418 89 Q HA 0.499 4.839 4.340 -0.000 0.000 0.282 89 Q C -1.820 173.943 176.000 -0.395 0.000 1.044 89 Q CA -0.065 55.511 55.803 -0.380 0.000 0.813 89 Q CB 2.443 30.922 28.738 -0.432 0.000 1.428 89 Q HN 1.008 nan 8.270 nan 0.000 0.402 90 Q N 0.252 119.811 119.800 -0.401 0.000 2.340 90 Q HA 0.626 4.966 4.340 -0.000 0.000 0.268 90 Q C -1.009 174.680 176.000 -0.519 0.000 1.031 90 Q CA -0.507 55.083 55.803 -0.355 0.000 0.804 90 Q CB 2.079 30.671 28.738 -0.244 0.000 1.286 90 Q HN 0.422 nan 8.270 nan 0.000 0.448 91 S N 1.962 117.319 115.700 -0.573 0.000 2.575 91 S HA 0.064 4.534 4.470 -0.000 0.000 0.237 91 S C 0.731 174.927 174.600 -0.674 0.000 0.975 91 S CA -0.042 57.466 58.200 -1.154 0.000 0.960 91 S CB -0.160 62.539 63.200 -0.835 0.000 0.822 91 S HN 0.788 nan 8.310 nan 0.000 0.472 92 N N 2.527 121.005 118.700 -0.371 0.000 2.171 92 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 92 N C 0.445 175.820 175.510 -0.226 0.000 1.021 92 N CA 1.085 53.937 53.050 -0.331 0.000 0.854 92 N CB 0.290 38.730 38.487 -0.078 0.000 0.994 92 N HN 0.432 nan 8.380 nan 0.000 0.426 93 E N -0.224 119.913 120.200 -0.104 0.000 2.340 93 E HA 0.143 4.493 4.350 -0.000 0.000 0.273 93 E C -1.569 175.093 176.600 0.105 0.000 0.891 93 E CA -0.736 55.658 56.400 -0.010 0.000 0.757 93 E CB 1.131 30.827 29.700 -0.007 0.000 1.231 93 E HN 0.121 nan 8.360 nan 0.000 0.439 94 D N 4.171 124.628 120.400 0.095 0.000 2.304 94 D HA 0.264 4.904 4.640 -0.000 0.000 0.250 94 D C -1.932 174.393 176.300 0.041 0.000 1.107 94 D CA -0.959 53.089 54.000 0.079 0.000 0.885 94 D CB 1.309 42.102 40.800 -0.011 0.000 1.192 94 D HN 0.287 nan 8.370 nan 0.000 0.436 95 P HA 0.165 nan 4.420 nan 0.000 0.279 95 P C -0.493 176.906 177.300 0.165 0.000 1.252 95 P CA -0.374 62.752 63.100 0.044 0.000 0.811 95 P CB 0.874 32.583 31.700 0.015 0.000 1.035 96 Y N 0.218 120.476 120.300 -0.070 0.000 2.379 96 Y HA 0.295 4.845 4.550 -0.000 0.000 0.337 96 Y C 1.375 177.198 175.900 -0.127 0.000 1.238 96 Y CA -0.170 57.856 58.100 -0.124 0.000 1.405 96 Y CB 1.016 39.387 38.460 -0.147 0.000 1.310 96 Y HN 0.385 nan 8.280 nan 0.000 0.569 97 T N -0.379 114.130 114.554 -0.074 0.000 2.933 97 T HA 0.562 4.912 4.350 -0.000 0.000 0.305 97 T C -1.104 173.455 174.700 -0.234 0.000 1.092 97 T CA -0.869 61.193 62.100 -0.062 0.000 1.008 97 T CB 1.145 70.010 68.868 -0.004 0.000 1.102 97 T HN 0.289 nan 8.240 nan 0.000 0.469 98 F N 0.591 120.533 119.950 -0.013 0.000 2.440 98 F HA 0.668 5.195 4.527 0.000 0.000 0.328 98 F C 1.622 177.446 175.800 0.041 0.000 1.070 98 F CA -0.600 57.396 58.000 -0.006 0.000 1.011 98 F CB 1.565 40.528 39.000 -0.063 0.000 1.226 98 F HN 0.854 nan 8.300 nan 0.000 0.491 99 G N -0.246 108.716 108.800 0.270 0.000 2.880 99 G HA2 0.341 4.301 3.960 -0.000 0.000 0.209 99 G HA3 0.341 4.301 3.960 -0.000 0.000 0.209 99 G C 0.981 176.027 174.900 0.243 0.000 1.157 99 G CA 0.146 45.354 45.100 0.180 0.000 0.779 99 G HN 1.255 nan 8.290 nan 0.000 0.539 100 G N -0.771 108.271 108.800 0.404 0.000 2.212 100 G HA2 0.376 4.336 3.960 -0.000 0.000 0.255 100 G HA3 0.376 4.336 3.960 -0.000 0.000 0.255 100 G C 0.681 175.742 174.900 0.268 0.000 1.062 100 G CA 0.434 45.755 45.100 0.367 0.000 0.815 100 G HN 2.006 nan 8.290 nan 0.000 0.497 101 G N -2.036 106.832 108.800 0.114 0.000 2.895 101 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 101 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 101 G C -0.408 174.436 174.900 -0.093 0.000 1.108 101 G CA 0.080 44.986 45.100 -0.323 0.000 0.761 101 G HN 1.677 nan 8.290 nan 0.000 0.611 102 T N 2.572 117.072 114.554 -0.090 0.000 2.949 102 T HA 0.447 4.797 4.350 -0.000 0.000 0.300 102 T C 0.104 174.852 174.700 0.080 0.000 0.988 102 T CA -0.686 61.442 62.100 0.047 0.000 0.993 102 T CB 1.581 70.521 68.868 0.120 0.000 0.984 102 T HN 0.707 nan 8.240 nan 0.000 0.442 103 K N 3.392 123.829 120.400 0.061 0.000 2.316 103 K HA 0.381 4.701 4.320 -0.000 0.000 0.289 103 K C -0.627 176.048 176.600 0.124 0.000 1.070 103 K CA -0.729 55.610 56.287 0.087 0.000 0.928 103 K CB 0.434 32.971 32.500 0.061 0.000 1.039 103 K HN 0.353 nan 8.250 nan 0.000 0.480 104 L N 4.911 126.245 121.223 0.185 0.000 2.261 104 L HA 0.217 4.557 4.340 -0.000 0.000 0.289 104 L C -0.492 176.463 176.870 0.142 0.000 1.059 104 L CA 0.224 55.159 54.840 0.159 0.000 0.816 104 L CB 0.936 43.130 42.059 0.226 0.000 1.191 104 L HN 0.632 nan 8.230 nan 0.000 0.431 105 E N 5.657 125.937 120.200 0.133 0.000 2.134 105 E HA 0.209 4.559 4.350 -0.000 0.000 0.278 105 E C -0.738 175.940 176.600 0.131 0.000 0.959 105 E CA -0.770 55.732 56.400 0.170 0.000 0.783 105 E CB 1.168 31.011 29.700 0.237 0.000 1.095 105 E HN 0.620 nan 8.360 nan 0.000 0.399 106 I N 4.783 125.406 120.570 0.088 0.000 2.416 106 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 106 I C -0.530 175.588 176.117 0.001 0.000 1.051 106 I CA -0.092 61.223 61.300 0.025 0.000 1.375 106 I CB 0.754 38.741 38.000 -0.023 0.000 1.407 106 I HN 0.632 nan 8.210 nan 0.000 0.516 107 K N 8.703 129.100 120.400 -0.005 0.000 2.276 107 K HA 0.288 4.608 4.320 -0.000 0.000 0.285 107 K C -0.295 176.168 176.600 -0.228 0.000 1.062 107 K CA -0.459 55.805 56.287 -0.038 0.000 0.918 107 K CB 0.813 33.350 32.500 0.062 0.000 1.055 107 K HN 0.734 nan 8.250 nan 0.000 0.477 108 R N 1.813 121.967 120.500 -0.577 0.000 2.939 108 R HA 0.637 4.977 4.340 -0.000 0.000 0.254 108 R C -0.664 175.433 176.300 -0.338 0.000 1.123 108 R CA -1.020 54.811 56.100 -0.449 0.000 1.020 108 R CB 0.684 30.685 30.300 -0.499 0.000 1.206 108 R HN 0.397 nan 8.270 nan 0.000 0.491 109 A N 1.043 123.774 122.820 -0.148 0.000 2.448 109 A HA 0.112 4.431 4.320 -0.000 0.000 0.239 109 A C -0.391 177.246 177.584 0.089 0.000 1.080 109 A CA -0.111 51.922 52.037 -0.008 0.000 0.779 109 A CB -0.141 18.864 19.000 0.008 0.000 1.026 109 A HN 0.741 nan 8.150 nan 0.000 0.499 110 D N -0.354 120.173 120.400 0.212 0.000 2.369 110 D HA 0.546 5.186 4.640 -0.000 0.000 0.241 110 D C 0.153 176.621 176.300 0.281 0.000 1.271 110 D CA 1.533 55.742 54.000 0.349 0.000 0.942 110 D CB 0.887 41.857 40.800 0.283 0.000 1.129 110 D HN 0.954 nan 8.370 nan 0.000 0.476 111 A N -0.577 122.459 122.820 0.360 0.000 2.580 111 A HA 0.598 4.918 4.320 -0.000 0.000 0.301 111 A C -1.140 176.558 177.584 0.190 0.000 1.054 111 A CA -0.362 51.819 52.037 0.240 0.000 0.751 111 A CB 0.693 19.805 19.000 0.186 0.000 1.275 111 A HN 0.536 nan 8.150 nan 0.000 0.403 112 A N 2.645 125.527 122.820 0.103 0.000 2.279 112 A HA 0.933 5.253 4.320 -0.000 0.000 0.303 112 A C -2.510 175.054 177.584 -0.034 0.000 1.108 112 A CA -1.667 50.339 52.037 -0.051 0.000 0.830 112 A CB 0.098 19.133 19.000 0.058 0.000 1.106 112 A HN 0.613 nan 8.150 nan 0.000 0.493 113 P HA 0.240 nan 4.420 nan 0.000 0.280 113 P C -0.627 176.697 177.300 0.040 0.000 1.244 113 P CA 0.008 63.130 63.100 0.035 0.000 0.784 113 P CB 0.739 32.353 31.700 -0.143 0.000 0.913 114 T N 2.551 117.162 114.554 0.095 0.000 2.782 114 T HA 0.235 4.585 4.350 -0.000 0.000 0.298 114 T C 0.559 175.316 174.700 0.094 0.000 0.944 114 T CA -0.272 61.876 62.100 0.080 0.000 1.001 114 T CB -0.257 68.663 68.868 0.087 0.000 0.932 114 T HN 0.100 nan 8.240 nan 0.000 0.524 115 V N 3.104 123.047 119.914 0.049 0.000 2.785 115 V HA 0.578 4.698 4.120 -0.000 0.000 0.300 115 V C 0.404 176.526 176.094 0.046 0.000 1.062 115 V CA -0.559 61.763 62.300 0.037 0.000 1.029 115 V CB 1.611 33.413 31.823 -0.034 0.000 1.024 115 V HN 0.897 nan 8.190 nan 0.000 0.477 116 S N 3.496 119.233 115.700 0.062 0.000 2.653 116 S HA 0.466 4.936 4.470 -0.000 0.000 0.268 116 S C -0.675 173.854 174.600 -0.118 0.000 1.153 116 S CA -0.383 57.815 58.200 -0.004 0.000 1.036 116 S CB 1.057 64.408 63.200 0.251 0.000 1.103 116 S HN 0.581 nan 8.310 nan 0.000 0.466 117 I N 2.925 123.317 120.570 -0.298 0.000 2.612 117 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 117 I C -1.285 174.448 176.117 -0.640 0.000 1.011 117 I CA -0.554 60.600 61.300 -0.244 0.000 1.326 117 I CB 0.766 38.728 38.000 -0.062 0.000 1.427 117 I HN 0.582 nan 8.210 nan 0.000 0.537 118 F N 6.078 125.887 119.950 -0.236 0.000 2.902 118 F HA 0.352 4.879 4.527 -0.000 0.000 0.368 118 F C -2.269 173.277 175.800 -0.423 0.000 1.202 118 F CA -1.840 55.980 58.000 -0.300 0.000 1.109 118 F CB 0.966 39.814 39.000 -0.253 0.000 1.418 118 F HN 0.210 nan 8.300 nan 0.000 0.527 119 P HA 0.099 nan 4.420 nan 0.000 0.266 119 P C -2.333 174.772 177.300 -0.325 0.000 1.195 119 P CA -0.708 61.946 63.100 -0.744 0.000 0.768 119 P CB 0.075 31.224 31.700 -0.919 0.000 0.838 120 P HA -0.085 nan 4.420 nan 0.000 0.266 120 P C 0.057 177.272 177.300 -0.141 0.000 1.180 120 P CA 0.496 63.432 63.100 -0.273 0.000 0.765 120 P CB 0.241 31.662 31.700 -0.466 0.000 0.806 121 S N 1.540 117.173 115.700 -0.111 0.000 2.565 121 S HA 0.107 4.577 4.470 -0.000 0.000 0.276 121 S C 1.392 175.968 174.600 -0.041 0.000 1.326 121 S CA -0.243 57.921 58.200 -0.059 0.000 1.045 121 S CB 0.081 63.249 63.200 -0.052 0.000 0.918 121 S HN 0.354 nan 8.310 nan 0.000 0.505 122 S N 3.847 119.539 115.700 -0.013 0.000 2.383 122 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 122 S C 1.631 176.229 174.600 -0.003 0.000 1.030 122 S CA 1.727 59.929 58.200 0.004 0.000 1.002 122 S CB -0.526 62.682 63.200 0.013 0.000 0.829 122 S HN 0.840 nan 8.310 nan 0.000 0.467 123 E N 1.304 121.497 120.200 -0.011 0.000 2.058 123 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 123 E C 2.197 178.785 176.600 -0.020 0.000 0.997 123 E CA 1.180 57.572 56.400 -0.013 0.000 0.801 123 E CB -0.236 29.455 29.700 -0.016 0.000 0.746 123 E HN 0.524 nan 8.360 nan 0.000 0.450 124 Q N -0.176 119.603 119.800 -0.036 0.000 2.084 124 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 124 Q C 1.972 177.950 176.000 -0.037 0.000 0.978 124 Q CA 1.147 56.920 55.803 -0.049 0.000 0.844 124 Q CB -0.008 28.680 28.738 -0.084 0.000 0.898 124 Q HN 0.223 nan 8.270 nan 0.000 0.426 125 L N -0.030 121.178 121.223 -0.026 0.000 2.093 125 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 125 L C 2.335 179.213 176.870 0.014 0.000 1.085 125 L CA 1.769 56.612 54.840 0.005 0.000 0.755 125 L CB -0.638 41.445 42.059 0.041 0.000 0.904 125 L HN 0.284 nan 8.230 nan 0.000 0.435 126 T N -4.527 110.033 114.554 0.010 0.000 3.308 126 T HA -0.047 4.303 4.350 -0.000 0.000 0.255 126 T C 1.366 176.068 174.700 0.003 0.000 1.162 126 T CA 0.792 62.897 62.100 0.010 0.000 1.031 126 T CB -0.217 68.657 68.868 0.009 0.000 0.973 126 T HN 0.223 nan 8.240 nan 0.000 0.544 127 S N -0.814 114.885 115.700 -0.002 0.000 2.819 127 S HA 0.529 4.999 4.470 -0.000 0.000 0.249 127 S C 1.583 176.180 174.600 -0.005 0.000 1.030 127 S CA 0.460 58.657 58.200 -0.006 0.000 1.052 127 S CB -0.380 62.812 63.200 -0.013 0.000 1.017 127 S HN 0.867 nan 8.310 nan 0.000 0.576 128 G N 0.689 109.490 108.800 0.002 0.000 2.420 128 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.221 128 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.221 128 G C 0.638 175.539 174.900 0.002 0.000 1.117 128 G CA -0.044 45.061 45.100 0.008 0.000 0.657 128 G HN 1.138 nan 8.290 nan 0.000 0.512 129 G N 0.078 108.866 108.800 -0.020 0.000 2.572 129 G HA2 0.725 4.685 3.960 -0.000 0.000 0.261 129 G HA3 0.725 4.685 3.960 -0.000 0.000 0.261 129 G C -0.090 174.758 174.900 -0.086 0.000 1.197 129 G CA 0.649 45.722 45.100 -0.045 0.000 0.870 129 G HN 1.857 nan 8.290 nan 0.000 0.548 130 A N 0.309 123.041 122.820 -0.145 0.000 2.500 130 A HA 0.660 4.980 4.320 -0.000 0.000 0.288 130 A C -0.310 177.036 177.584 -0.396 0.000 1.045 130 A CA -0.084 51.764 52.037 -0.315 0.000 0.830 130 A CB 0.921 19.687 19.000 -0.391 0.000 1.337 130 A HN 1.839 nan 8.150 nan 0.000 0.400 131 S N 1.003 116.464 115.700 -0.398 0.000 2.571 131 S HA 0.724 5.194 4.470 -0.000 0.000 0.284 131 S C -0.743 173.634 174.600 -0.372 0.000 1.128 131 S CA -0.698 57.285 58.200 -0.360 0.000 0.970 131 S CB 1.451 64.506 63.200 -0.241 0.000 1.039 131 S HN 1.848 nan 8.310 nan 0.000 0.485 132 V N 3.721 123.396 119.914 -0.399 0.000 2.481 132 V HA 0.810 4.930 4.120 -0.000 0.000 0.286 132 V C -0.041 175.962 176.094 -0.151 0.000 1.042 132 V CA -0.168 61.972 62.300 -0.266 0.000 0.928 132 V CB 1.291 33.012 31.823 -0.170 0.000 0.986 132 V HN 1.211 nan 8.190 nan 0.000 0.462 133 V N 6.208 126.108 119.914 -0.022 0.000 2.960 133 V HA 0.917 5.037 4.120 -0.000 0.000 0.315 133 V C -0.518 175.613 176.094 0.062 0.000 1.087 133 V CA -0.387 61.912 62.300 -0.003 0.000 0.982 133 V CB 1.739 33.411 31.823 -0.251 0.000 1.039 133 V HN 1.487 nan 8.190 nan 0.000 0.437 134 c N 3.047 121.636 118.600 -0.018 0.000 2.607 134 c HA 0.749 5.319 4.570 -0.000 0.000 0.350 134 c C -0.976 173.029 174.090 -0.141 0.000 1.101 134 c CA -0.846 55.414 56.329 -0.115 0.000 1.282 134 c CB -0.356 42.100 42.510 -0.090 0.000 1.825 134 c HN 0.770 nan 8.230 nan 0.000 0.460 135 F N 3.204 123.249 119.950 0.158 0.000 2.420 135 F HA 0.618 5.145 4.527 -0.000 0.000 0.352 135 F C 0.221 176.070 175.800 0.082 0.000 1.108 135 F CA -0.905 57.149 58.000 0.090 0.000 1.162 135 F CB 0.768 39.818 39.000 0.083 0.000 1.118 135 F HN 0.401 nan 8.300 nan 0.000 0.510 136 L N 5.050 126.416 121.223 0.239 0.000 2.264 136 L HA 0.387 4.727 4.340 -0.000 0.000 0.287 136 L C -0.332 176.759 176.870 0.370 0.000 1.039 136 L CA -0.152 54.797 54.840 0.182 0.000 0.829 136 L CB 0.137 42.189 42.059 -0.011 0.000 1.211 136 L HN 0.455 nan 8.230 nan 0.000 0.427 137 N N 2.150 121.039 118.700 0.316 0.000 2.370 137 N HA 0.375 5.115 4.740 -0.000 0.000 0.303 137 N C -0.342 175.325 175.510 0.261 0.000 1.103 137 N CA -0.904 52.306 53.050 0.266 0.000 0.848 137 N CB 1.263 39.838 38.487 0.146 0.000 1.235 137 N HN 0.445 nan 8.380 nan 0.000 0.496 138 N N -0.349 118.414 118.700 0.104 0.000 2.727 138 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 138 N C -1.430 174.146 175.510 0.110 0.000 1.040 138 N CA 0.525 53.593 53.050 0.031 0.000 0.712 138 N CB -1.514 36.997 38.487 0.041 0.000 0.912 138 N HN 0.460 nan 8.380 nan 0.000 0.545 139 F N -1.978 118.022 119.950 0.083 0.000 2.561 139 F HA 0.797 5.324 4.527 -0.000 0.000 0.321 139 F C -0.443 175.513 175.800 0.260 0.000 1.065 139 F CA -1.441 56.580 58.000 0.035 0.000 0.934 139 F CB 1.242 40.117 39.000 -0.208 0.000 1.215 139 F HN -0.002 nan 8.300 nan 0.000 0.471 140 Y N 2.725 123.234 120.300 0.348 0.000 2.457 140 Y HA 0.629 5.179 4.550 -0.000 0.000 0.343 140 Y C -2.893 173.335 175.900 0.546 0.000 0.994 140 Y CA -2.458 55.888 58.100 0.411 0.000 1.031 140 Y CB 2.663 41.258 38.460 0.226 0.000 1.246 140 Y HN 0.447 nan 8.280 nan 0.000 0.449 141 P HA 0.179 nan 4.420 nan 0.000 0.289 141 P C -0.489 176.854 177.300 0.073 0.000 1.299 141 P CA -0.257 62.517 63.100 -0.543 0.000 0.766 141 P CB 0.667 32.033 31.700 -0.557 0.000 1.226 142 K N -0.972 119.273 120.400 -0.259 0.000 2.574 142 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 142 K C -0.448 176.195 176.600 0.071 0.000 1.035 142 K CA 0.985 57.102 56.287 -0.283 0.000 0.982 142 K CB -0.668 31.284 32.500 -0.913 0.000 0.795 142 K HN 0.213 nan 8.250 nan 0.000 0.491 143 D N 2.763 123.195 120.400 0.054 0.000 2.453 143 D HA 0.215 4.855 4.640 -0.000 0.000 0.223 143 D C 0.198 176.552 176.300 0.090 0.000 1.183 143 D CA -0.022 53.990 54.000 0.019 0.000 0.933 143 D CB 0.337 41.097 40.800 -0.067 0.000 1.038 143 D HN 0.430 nan 8.370 nan 0.000 0.513 144 I N -1.359 119.278 120.570 0.113 0.000 3.195 144 I HA 0.629 4.799 4.170 -0.000 0.000 0.313 144 I C -1.326 174.834 176.117 0.072 0.000 1.237 144 I CA -1.056 60.270 61.300 0.044 0.000 0.963 144 I CB 2.798 40.717 38.000 -0.135 0.000 1.278 144 I HN -0.149 nan 8.210 nan 0.000 0.460 145 N N 1.355 120.068 118.700 0.020 0.000 2.416 145 N HA 0.758 5.498 4.740 -0.000 0.000 0.276 145 N C -1.570 173.923 175.510 -0.029 0.000 1.261 145 N CA -0.473 52.600 53.050 0.039 0.000 0.790 145 N CB 2.651 41.165 38.487 0.046 0.000 1.554 145 N HN 0.767 nan 8.380 nan 0.000 0.481 146 V N -0.959 118.936 119.914 -0.032 0.000 2.680 146 V HA 0.710 4.830 4.120 -0.000 0.000 0.309 146 V C -0.763 175.281 176.094 -0.083 0.000 1.052 146 V CA -0.704 61.525 62.300 -0.118 0.000 0.908 146 V CB 1.724 33.419 31.823 -0.213 0.000 1.001 146 V HN 0.518 nan 8.190 nan 0.000 0.431 147 K N 3.896 124.219 120.400 -0.128 0.000 2.483 147 K HA 0.374 4.694 4.320 -0.000 0.000 0.256 147 K C -1.589 174.959 176.600 -0.086 0.000 0.961 147 K CA -0.187 56.073 56.287 -0.046 0.000 0.873 147 K CB 1.727 34.218 32.500 -0.015 0.000 1.107 147 K HN 0.826 nan 8.250 nan 0.000 0.432 148 W N 4.994 126.303 121.300 0.015 0.000 2.485 148 W HA 0.070 4.730 4.660 -0.000 0.000 0.315 148 W C 0.582 177.108 176.519 0.012 0.000 1.304 148 W CA -0.346 57.015 57.345 0.026 0.000 1.345 148 W CB 0.489 29.970 29.460 0.035 0.000 1.368 148 W HN 0.249 nan 8.180 nan 0.000 0.497 149 K N 4.248 124.782 120.400 0.224 0.000 2.521 149 K HA 0.407 4.727 4.320 -0.000 0.000 0.248 149 K C -0.383 176.266 176.600 0.082 0.000 0.978 149 K CA -0.638 55.716 56.287 0.112 0.000 0.947 149 K CB 0.630 33.159 32.500 0.049 0.000 1.165 149 K HN 0.480 nan 8.250 nan 0.000 0.445 150 I N 2.801 123.382 120.570 0.019 0.000 2.426 150 I HA -0.053 4.117 4.170 -0.000 0.000 0.282 150 I C -0.121 175.923 176.117 -0.121 0.000 1.064 150 I CA 0.141 61.354 61.300 -0.144 0.000 2.047 150 I CB -0.958 36.840 38.000 -0.338 0.000 1.497 150 I HN 0.833 nan 8.210 nan 0.000 0.899 151 D N 4.125 124.483 120.400 -0.070 0.000 4.597 151 D HA -0.151 4.489 4.640 -0.000 0.000 0.234 151 D C 0.232 176.517 176.300 -0.025 0.000 1.052 151 D CA 1.659 55.632 54.000 -0.045 0.000 1.265 151 D CB 0.054 40.818 40.800 -0.060 0.000 0.738 151 D HN 0.915 nan 8.370 nan 0.000 0.372 152 G N 2.818 111.612 108.800 -0.010 0.000 3.405 152 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.676 152 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.676 152 G C 0.193 175.099 174.900 0.011 0.000 1.039 152 G CA 0.289 45.389 45.100 0.000 0.000 0.855 152 G HN 0.856 nan 8.290 nan 0.000 0.443 153 S N 1.513 117.224 115.700 0.018 0.000 3.399 153 S HA 0.283 4.753 4.470 -0.000 0.000 0.267 153 S C 0.610 175.236 174.600 0.043 0.000 1.088 153 S CA 0.814 59.035 58.200 0.034 0.000 1.306 153 S CB -0.343 62.873 63.200 0.027 0.000 1.601 153 S HN 0.490 nan 8.310 nan 0.000 0.558 154 E N 3.215 123.443 120.200 0.047 0.000 2.409 154 E HA 0.386 4.736 4.350 -0.000 0.000 0.259 154 E C -0.580 176.044 176.600 0.040 0.000 0.932 154 E CA -0.492 55.931 56.400 0.039 0.000 0.809 154 E CB 1.118 30.832 29.700 0.024 0.000 1.341 154 E HN 0.313 nan 8.360 nan 0.000 0.405 155 R N 2.849 123.388 120.500 0.066 0.000 2.648 155 R HA -0.026 4.314 4.340 -0.000 0.000 0.214 155 R C 0.364 176.708 176.300 0.073 0.000 1.269 155 R CA 0.104 56.230 56.100 0.043 0.000 0.808 155 R CB 0.550 30.856 30.300 0.011 0.000 1.444 155 R HN 0.638 nan 8.270 nan 0.000 0.350 156 Q N 1.312 121.146 119.800 0.057 0.000 2.354 156 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 156 Q C 0.079 176.117 176.000 0.063 0.000 0.933 156 Q CA 1.063 56.907 55.803 0.070 0.000 0.901 156 Q CB 0.370 29.142 28.738 0.057 0.000 1.007 156 Q HN 0.614 nan 8.270 nan 0.000 0.495 157 N N -1.348 117.376 118.700 0.039 0.000 3.743 157 N HA -0.122 4.618 4.740 -0.000 0.000 0.271 157 N C 0.232 175.732 175.510 -0.016 0.000 0.993 157 N CA 0.229 53.288 53.050 0.016 0.000 0.685 157 N CB -1.183 37.316 38.487 0.021 0.000 1.307 157 N HN 0.596 nan 8.380 nan 0.000 0.592 158 G N -0.237 108.543 108.800 -0.033 0.000 2.308 158 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 158 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 158 G C 0.118 174.949 174.900 -0.115 0.000 1.032 158 G CA 0.190 45.239 45.100 -0.086 0.000 0.623 158 G HN 0.744 nan 8.290 nan 0.000 0.506 159 V N 1.943 121.815 119.914 -0.071 0.000 2.811 159 V HA 0.588 4.708 4.120 -0.000 0.000 0.302 159 V C 0.644 176.746 176.094 0.013 0.000 1.063 159 V CA 0.240 62.524 62.300 -0.026 0.000 1.088 159 V CB 1.477 33.383 31.823 0.139 0.000 0.982 159 V HN 0.394 nan 8.190 nan 0.000 0.485 160 L N 4.736 125.970 121.223 0.018 0.000 2.504 160 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 160 L C -0.222 176.640 176.870 -0.013 0.000 0.975 160 L CA -0.194 54.654 54.840 0.012 0.000 0.864 160 L CB 1.377 43.431 42.059 -0.008 0.000 1.212 160 L HN 0.674 nan 8.230 nan 0.000 0.416 161 N N 1.151 119.816 118.700 -0.058 0.000 2.476 161 N HA 0.667 5.407 4.740 -0.000 0.000 0.275 161 N C -0.699 174.592 175.510 -0.366 0.000 1.190 161 N CA -0.543 52.327 53.050 -0.300 0.000 0.977 161 N CB 1.850 40.059 38.487 -0.463 0.000 1.200 161 N HN 0.371 nan 8.380 nan 0.000 0.515 162 S N 0.017 115.331 115.700 -0.644 0.000 2.542 162 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 162 S C -2.105 172.277 174.600 -0.363 0.000 1.148 162 S CA -0.702 57.334 58.200 -0.274 0.000 0.886 162 S CB 0.683 63.852 63.200 -0.052 0.000 1.109 162 S HN 0.522 nan 8.310 nan 0.000 0.458 163 W N 2.381 123.746 121.300 0.108 0.000 2.781 163 W HA 0.459 5.119 4.660 0.000 0.000 0.345 163 W C 0.125 176.705 176.519 0.101 0.000 1.085 163 W CA -0.772 56.647 57.345 0.124 0.000 1.198 163 W CB 1.769 31.297 29.460 0.113 0.000 1.423 163 W HN 0.782 nan 8.180 nan 0.000 0.532 164 T N -1.156 113.595 114.554 0.329 0.000 2.907 164 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 164 T C -0.149 174.718 174.700 0.279 0.000 1.004 164 T CA -0.625 61.606 62.100 0.218 0.000 1.063 164 T CB 1.847 70.780 68.868 0.109 0.000 0.992 164 T HN 0.172 nan 8.240 nan 0.000 0.483 165 D N 1.631 122.150 120.400 0.199 0.000 2.362 165 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 165 D C 0.473 176.826 176.300 0.088 0.000 1.132 165 D CA -0.015 54.110 54.000 0.208 0.000 0.907 165 D CB 0.701 41.577 40.800 0.126 0.000 1.195 165 D HN 0.707 nan 8.370 nan 0.000 0.429 166 Q N 1.814 121.613 119.800 -0.002 0.000 2.388 166 Q HA -0.135 4.205 4.340 -0.000 0.000 0.302 166 Q C -0.205 175.644 176.000 -0.253 0.000 1.149 166 Q CA 0.104 55.622 55.803 -0.476 0.000 1.014 166 Q CB 0.257 28.732 28.738 -0.438 0.000 1.072 166 Q HN 0.270 nan 8.270 nan 0.000 0.395 167 D N 2.807 123.054 120.400 -0.254 0.000 2.520 167 D HA -0.063 4.577 4.640 -0.000 0.000 0.243 167 D C 0.005 176.223 176.300 -0.137 0.000 1.160 167 D CA 0.444 54.353 54.000 -0.151 0.000 0.877 167 D CB 0.956 41.673 40.800 -0.137 0.000 1.150 167 D HN 0.556 nan 8.370 nan 0.000 0.494 168 S N 3.638 119.285 115.700 -0.089 0.000 2.481 168 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 168 S C 1.697 176.258 174.600 -0.066 0.000 0.996 168 S CA 0.398 58.556 58.200 -0.070 0.000 0.942 168 S CB 0.256 63.431 63.200 -0.041 0.000 0.768 168 S HN 0.468 nan 8.310 nan 0.000 0.520 169 K N 1.721 122.081 120.400 -0.067 0.000 2.076 169 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 169 K C 0.903 177.462 176.600 -0.070 0.000 1.051 169 K CA 1.239 57.491 56.287 -0.059 0.000 0.949 169 K CB -0.241 32.229 32.500 -0.050 0.000 0.726 169 K HN 0.518 nan 8.250 nan 0.000 0.443 170 D N -1.403 118.944 120.400 -0.089 0.000 2.563 170 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 170 D C -0.452 175.764 176.300 -0.141 0.000 1.282 170 D CA -0.146 53.795 54.000 -0.097 0.000 0.816 170 D CB 0.248 41.002 40.800 -0.076 0.000 1.066 170 D HN -0.144 nan 8.370 nan 0.000 0.501 171 S N -0.545 115.054 115.700 -0.169 0.000 3.473 171 S HA -0.186 4.284 4.470 -0.000 0.000 0.339 171 S C 0.591 175.015 174.600 -0.293 0.000 1.148 171 S CA 1.273 59.334 58.200 -0.231 0.000 0.969 171 S CB -2.619 60.442 63.200 -0.233 0.000 0.936 171 S HN 0.853 nan 8.310 nan 0.000 0.530 172 T N -1.641 112.738 114.554 -0.291 0.000 2.949 172 T HA 0.780 5.130 4.350 -0.000 0.000 0.287 172 T C -0.342 174.054 174.700 -0.506 0.000 1.034 172 T CA -0.787 61.150 62.100 -0.273 0.000 1.018 172 T CB 1.212 69.999 68.868 -0.135 0.000 1.135 172 T HN 0.148 nan 8.240 nan 0.000 0.532 173 Y N -0.445 119.654 120.300 -0.335 0.000 2.602 173 Y HA 0.731 5.281 4.550 -0.000 0.000 0.330 173 Y C 0.669 176.099 175.900 -0.783 0.000 1.114 173 Y CA -0.795 57.004 58.100 -0.502 0.000 1.182 173 Y CB 2.297 40.435 38.460 -0.537 0.000 1.305 173 Y HN 0.851 nan 8.280 nan 0.000 0.502 174 S N 1.182 116.755 115.700 -0.211 0.000 2.638 174 S HA 0.739 5.209 4.470 -0.000 0.000 0.274 174 S C -1.508 173.276 174.600 0.307 0.000 1.157 174 S CA -0.972 57.269 58.200 0.068 0.000 0.826 174 S CB 2.351 65.585 63.200 0.057 0.000 1.139 174 S HN 0.626 nan 8.310 nan 0.000 0.474 175 M N 1.990 121.793 119.600 0.339 0.000 2.365 175 M HA 0.524 5.004 4.480 -0.000 0.000 0.287 175 M C -1.739 174.600 176.300 0.065 0.000 1.154 175 M CA -0.297 55.041 55.300 0.063 0.000 0.941 175 M CB 1.984 34.545 32.600 -0.065 0.000 1.704 175 M HN 0.665 nan 8.290 nan 0.000 0.479 176 S N 2.675 118.365 115.700 -0.016 0.000 2.601 176 S HA 0.543 5.013 4.470 -0.000 0.000 0.312 176 S C -0.758 173.830 174.600 -0.021 0.000 1.107 176 S CA -0.569 57.700 58.200 0.116 0.000 1.129 176 S CB 1.363 64.735 63.200 0.286 0.000 0.982 176 S HN 0.682 nan 8.310 nan 0.000 0.469 177 S N 3.158 118.867 115.700 0.015 0.000 2.438 177 S HA 0.624 5.094 4.470 -0.000 0.000 0.293 177 S C -0.506 174.249 174.600 0.258 0.000 1.141 177 S CA -0.308 57.962 58.200 0.116 0.000 1.080 177 S CB 0.361 63.654 63.200 0.154 0.000 0.978 177 S HN 0.805 nan 8.310 nan 0.000 0.479 178 T N 5.849 120.488 114.554 0.142 0.000 2.840 178 T HA 0.413 4.763 4.350 -0.000 0.000 0.287 178 T C -0.645 173.948 174.700 -0.178 0.000 0.991 178 T CA -0.606 61.495 62.100 0.001 0.000 0.964 178 T CB 0.870 69.708 68.868 -0.051 0.000 0.954 178 T HN 0.626 nan 8.240 nan 0.000 0.438 179 L N 1.818 122.732 121.223 -0.515 0.000 2.275 179 L HA 0.836 5.176 4.340 -0.000 0.000 0.288 179 L C -0.381 176.256 176.870 -0.387 0.000 1.046 179 L CA 0.021 54.521 54.840 -0.567 0.000 0.805 179 L CB 1.009 42.467 42.059 -1.001 0.000 1.193 179 L HN 0.454 nan 8.230 nan 0.000 0.426 180 T N 6.045 120.452 114.554 -0.246 0.000 2.786 180 T HA 0.726 5.076 4.350 -0.000 0.000 0.283 180 T C -0.058 174.562 174.700 -0.133 0.000 0.992 180 T CA -0.366 61.623 62.100 -0.185 0.000 0.954 180 T CB 0.974 69.765 68.868 -0.128 0.000 0.934 180 T HN 0.596 nan 8.240 nan 0.000 0.440 181 L N 1.619 122.769 121.223 -0.122 0.000 2.235 181 L HA 0.736 5.076 4.340 -0.000 0.000 0.260 181 L C 0.711 177.565 176.870 -0.027 0.000 1.025 181 L CA -1.401 53.414 54.840 -0.041 0.000 0.836 181 L CB 1.477 43.554 42.059 0.031 0.000 1.395 181 L HN 0.585 nan 8.230 nan 0.000 0.443 182 T N -3.244 111.325 114.554 0.025 0.000 2.902 182 T HA 0.237 4.587 4.350 -0.000 0.000 0.280 182 T C 0.725 175.483 174.700 0.095 0.000 0.992 182 T CA -0.775 61.346 62.100 0.035 0.000 1.015 182 T CB 1.518 70.408 68.868 0.038 0.000 1.044 182 T HN 0.762 nan 8.240 nan 0.000 0.520 183 K N 0.865 121.321 120.400 0.093 0.000 2.057 183 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 183 K C 1.475 178.188 176.600 0.188 0.000 1.049 183 K CA 1.832 58.224 56.287 0.175 0.000 0.931 183 K CB -0.509 32.066 32.500 0.125 0.000 0.714 183 K HN 0.717 nan 8.250 nan 0.000 0.440 184 D N 1.159 121.626 120.400 0.113 0.000 2.117 184 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 184 D C 1.880 178.239 176.300 0.097 0.000 0.982 184 D CA 1.092 55.141 54.000 0.082 0.000 0.828 184 D CB -0.361 40.469 40.800 0.050 0.000 0.967 184 D HN 0.258 nan 8.370 nan 0.000 0.464 185 E N -0.079 120.197 120.200 0.127 0.000 2.051 185 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 185 E C 2.070 178.842 176.600 0.286 0.000 0.991 185 E CA 0.613 57.117 56.400 0.173 0.000 0.799 185 E CB -0.549 29.242 29.700 0.151 0.000 0.748 185 E HN 0.407 nan 8.360 nan 0.000 0.449 186 Y N 2.565 122.950 120.300 0.142 0.000 2.070 186 Y HA -0.199 4.351 4.550 -0.000 0.000 0.280 186 Y C 1.653 177.696 175.900 0.238 0.000 1.148 186 Y CA 2.251 60.458 58.100 0.178 0.000 1.125 186 Y CB -0.412 38.078 38.460 0.050 0.000 0.975 186 Y HN 0.090 nan 8.280 nan 0.000 0.492 187 E N 0.824 120.991 120.200 -0.056 0.000 2.301 187 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 187 E C 0.749 177.308 176.600 -0.069 0.000 1.171 187 E CA 0.114 56.418 56.400 -0.161 0.000 1.142 187 E CB -0.478 29.172 29.700 -0.084 0.000 1.218 187 E HN 0.481 nan 8.360 nan 0.000 0.448 188 R N 0.565 121.052 120.500 -0.020 0.000 2.690 188 R HA 0.237 4.577 4.340 -0.000 0.000 0.419 188 R C -1.104 175.016 176.300 -0.299 0.000 1.090 188 R CA -0.133 55.898 56.100 -0.116 0.000 1.064 188 R CB 0.216 30.465 30.300 -0.086 0.000 1.391 188 R HN 0.190 nan 8.270 nan 0.000 0.586 189 H N -1.684 117.322 119.070 -0.106 0.000 2.981 189 H HA 0.205 4.761 4.556 0.000 0.000 0.327 189 H C -0.100 175.068 175.328 -0.266 0.000 1.342 189 H CA -0.829 55.109 56.048 -0.183 0.000 1.123 189 H CB 1.146 30.784 29.762 -0.207 0.000 1.851 189 H HN 0.121 nan 8.280 nan 0.000 0.531 190 N N -0.018 118.569 118.700 -0.187 0.000 1.972 190 N HA 0.093 4.833 4.740 -0.000 0.000 0.237 190 N C -0.168 175.151 175.510 -0.319 0.000 1.170 190 N CA -0.138 52.780 53.050 -0.220 0.000 0.986 190 N CB -0.458 37.929 38.487 -0.167 0.000 1.289 190 N HN 0.293 nan 8.380 nan 0.000 0.449 191 S N -1.098 114.406 115.700 -0.325 0.000 2.608 191 S HA 0.507 4.977 4.470 -0.000 0.000 0.291 191 S C -1.149 173.205 174.600 -0.410 0.000 1.146 191 S CA -0.499 57.508 58.200 -0.323 0.000 1.043 191 S CB 0.399 63.484 63.200 -0.191 0.000 1.037 191 S HN 0.341 nan 8.310 nan 0.000 0.520 192 Y N 0.584 120.730 120.300 -0.257 0.000 2.468 192 Y HA 0.667 5.217 4.550 -0.000 0.000 0.342 192 Y C 0.620 176.620 175.900 0.166 0.000 1.021 192 Y CA -0.683 57.434 58.100 0.029 0.000 1.079 192 Y CB 2.066 40.633 38.460 0.179 0.000 1.226 192 Y HN 0.543 nan 8.280 nan 0.000 0.460 193 T N 1.821 116.617 114.554 0.402 0.000 3.193 193 T HA 0.478 4.828 4.350 -0.000 0.000 0.332 193 T C -1.386 173.327 174.700 0.023 0.000 1.208 193 T CA -0.721 61.507 62.100 0.213 0.000 1.080 193 T CB -0.025 68.890 68.868 0.079 0.000 1.180 193 T HN 0.935 nan 8.240 nan 0.000 0.469 194 c N 4.256 122.599 118.600 -0.428 0.000 2.341 194 c HA 0.887 5.457 4.570 -0.000 0.000 0.338 194 c C 0.215 174.045 174.090 -0.434 0.000 1.257 194 c CA -0.865 54.941 56.329 -0.871 0.000 1.883 194 c CB 0.660 42.115 42.510 -1.758 0.000 2.334 194 c HN 0.939 nan 8.230 nan 0.000 0.524 195 E N 2.296 122.294 120.200 -0.338 0.000 2.242 195 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 195 E C -0.743 175.740 176.600 -0.194 0.000 1.002 195 E CA -0.161 56.122 56.400 -0.195 0.000 0.841 195 E CB 1.908 31.537 29.700 -0.119 0.000 1.109 195 E HN 1.027 nan 8.360 nan 0.000 0.394 196 A N 2.973 125.709 122.820 -0.141 0.000 2.331 196 A HA 0.613 4.933 4.320 -0.000 0.000 0.320 196 A C -0.912 176.626 177.584 -0.076 0.000 1.138 196 A CA -0.616 51.343 52.037 -0.129 0.000 0.790 196 A CB 1.229 20.148 19.000 -0.136 0.000 1.206 196 A HN 0.588 nan 8.150 nan 0.000 0.470 197 T N 1.351 115.868 114.554 -0.061 0.000 2.949 197 T HA 0.591 4.941 4.350 -0.000 0.000 0.300 197 T C -0.929 173.784 174.700 0.021 0.000 0.988 197 T CA -0.253 61.836 62.100 -0.019 0.000 0.993 197 T CB 0.745 69.597 68.868 -0.025 0.000 0.984 197 T HN 0.852 nan 8.240 nan 0.000 0.442 198 H N 0.923 119.948 119.070 -0.075 0.000 2.930 198 H HA 0.427 4.983 4.556 -0.000 0.000 0.371 198 H C 0.758 176.074 175.328 -0.020 0.000 1.169 198 H CA -0.935 55.074 56.048 -0.065 0.000 1.157 198 H CB 1.938 31.645 29.762 -0.091 0.000 1.789 198 H HN 0.506 nan 8.280 nan 0.000 0.547 199 K N 1.477 121.472 120.400 -0.675 0.000 2.587 199 K HA -0.103 4.217 4.320 -0.000 0.000 0.196 199 K C -0.387 176.110 176.600 -0.171 0.000 1.046 199 K CA 1.668 57.710 56.287 -0.408 0.000 0.930 199 K CB -0.342 31.879 32.500 -0.466 0.000 0.771 199 K HN 0.625 nan 8.250 nan 0.000 0.492 200 T N -2.960 111.591 114.554 -0.004 0.000 3.296 200 T HA 0.260 4.610 4.350 -0.000 0.000 0.333 200 T C -0.267 174.499 174.700 0.109 0.000 1.280 200 T CA -0.620 61.542 62.100 0.104 0.000 1.558 200 T CB 1.149 70.136 68.868 0.200 0.000 0.929 200 T HN 0.062 nan 8.240 nan 0.000 0.596 201 S N 1.899 117.634 115.700 0.058 0.000 3.385 201 S HA 0.708 5.178 4.470 -0.000 0.000 0.176 201 S C -0.420 174.188 174.600 0.014 0.000 0.851 201 S CA 0.491 58.705 58.200 0.023 0.000 1.039 201 S CB 0.718 63.928 63.200 0.015 0.000 1.241 201 S HN 1.121 nan 8.310 nan 0.000 0.859 202 T N -0.479 114.081 114.554 0.010 0.000 3.578 202 T HA 0.556 4.906 4.350 -0.000 0.000 0.329 202 T C -0.232 174.470 174.700 0.004 0.000 0.913 202 T CA 0.237 62.339 62.100 0.004 0.000 1.029 202 T CB 0.444 69.309 68.868 -0.004 0.000 1.045 202 T HN 1.006 nan 8.240 nan 0.000 0.460 203 S N 2.625 118.328 115.700 0.005 0.000 3.749 203 S HA -0.072 4.398 4.470 -0.000 0.000 0.348 203 S C -2.203 172.399 174.600 0.002 0.000 1.045 203 S CA 0.222 58.426 58.200 0.007 0.000 1.051 203 S CB -1.061 62.149 63.200 0.017 0.000 0.898 203 S HN 0.739 nan 8.310 nan 0.000 0.472 204 P HA 0.272 nan 4.420 nan 0.000 0.249 204 P C 0.736 178.021 177.300 -0.025 0.000 1.737 204 P CA -0.226 62.864 63.100 -0.016 0.000 1.128 204 P CB -0.656 31.033 31.700 -0.019 0.000 1.942 205 I N 0.343 120.899 120.570 -0.024 0.000 2.836 205 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 205 I C -0.021 176.064 176.117 -0.053 0.000 1.174 205 I CA -0.590 60.691 61.300 -0.030 0.000 1.405 205 I CB 0.641 38.629 38.000 -0.021 0.000 1.385 205 I HN -0.005 nan 8.210 nan 0.000 0.594 206 V N 1.482 121.367 119.914 -0.048 0.000 3.049 206 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 206 V C -0.719 175.345 176.094 -0.050 0.000 1.148 206 V CA -0.869 61.394 62.300 -0.063 0.000 0.990 206 V CB 1.699 33.492 31.823 -0.049 0.000 1.039 206 V HN 0.835 nan 8.190 nan 0.000 0.430 207 K N 0.919 121.282 120.400 -0.062 0.000 2.426 207 K HA 0.916 5.236 4.320 -0.000 0.000 0.251 207 K C -0.774 175.833 176.600 0.012 0.000 0.941 207 K CA -0.213 56.054 56.287 -0.034 0.000 0.808 207 K CB 2.190 34.655 32.500 -0.059 0.000 1.265 207 K HN 1.122 nan 8.250 nan 0.000 0.432 208 S N 1.410 117.152 115.700 0.071 0.000 2.625 208 S HA 0.876 5.346 4.470 -0.000 0.000 0.271 208 S C -1.955 172.809 174.600 0.274 0.000 1.161 208 S CA -0.710 57.587 58.200 0.162 0.000 0.820 208 S CB 0.478 63.728 63.200 0.082 0.000 1.137 208 S HN 0.491 nan 8.310 nan 0.000 0.470 209 F N 0.686 120.691 119.950 0.091 0.000 2.741 209 F HA 0.586 5.112 4.527 -0.000 0.000 0.311 209 F C -0.682 175.204 175.800 0.144 0.000 1.149 209 F CA -0.874 57.180 58.000 0.089 0.000 0.930 209 F CB 0.752 39.795 39.000 0.070 0.000 1.312 209 F HN 0.529 nan 8.300 nan 0.000 0.450 210 N N 0.241 118.853 118.700 -0.146 0.000 2.184 210 N HA 0.152 4.892 4.740 -0.000 0.000 0.206 210 N C -0.988 174.455 175.510 -0.112 0.000 1.151 210 N CA -0.262 52.679 53.050 -0.182 0.000 0.878 210 N CB 0.251 38.721 38.487 -0.030 0.000 1.014 210 N HN 0.661 nan 8.380 nan 0.000 0.512 211 R N 0.849 121.377 120.500 0.046 0.000 2.974 211 R HA -0.255 4.085 4.340 -0.000 0.000 0.258 211 R C -1.316 175.078 176.300 0.156 0.000 0.892 211 R CA 0.411 56.680 56.100 0.282 0.000 0.664 211 R CB -3.011 27.396 30.300 0.178 0.000 1.478 211 R HN 0.320 nan 8.270 nan 0.000 0.498 212 N N 1.072 119.877 118.700 0.174 0.000 2.629 212 N HA -0.211 4.529 4.740 -0.000 0.000 0.278 212 N C -0.879 174.666 175.510 0.058 0.000 1.102 212 N CA 1.342 54.453 53.050 0.102 0.000 0.759 212 N CB -0.177 38.361 38.487 0.085 0.000 0.911 212 N HN 0.888 nan 8.380 nan 0.000 0.553 213 E N -1.264 118.966 120.200 0.050 0.000 1.171 213 E HA -0.172 4.178 4.350 -0.000 0.000 0.344 213 E C 0.001 176.603 176.600 0.004 0.000 0.544 213 E CA 0.722 57.133 56.400 0.019 0.000 1.283 213 E CB -0.647 29.066 29.700 0.022 0.000 0.485 213 E HN 0.497 nan 8.360 nan 0.000 0.366 214 C N 0.000 119.292 119.300 -0.014 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 58.997 59.018 -0.035 0.000 1.963 214 C CB 0.000 27.716 27.740 -0.040 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568