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 3f58_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScKASFDGA SFMNWYQQKP GQPPKLLIFA DATA SEQUENCE ASTLESGIPA RFSGRGSGTD FTLNIHPVEE EDAATYYcQQ SHEDPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 2.092 122.662 120.570 0.001 0.000 2.330 2 I HA 0.347 4.517 4.170 0.000 0.000 0.289 2 I C -0.238 175.879 176.117 0.000 0.000 1.001 2 I CA -0.946 60.353 61.300 -0.002 0.000 1.193 2 I CB 1.499 39.492 38.000 -0.012 0.000 1.345 2 I HN 0.067 nan 8.210 nan 0.000 0.461 3 V N 7.808 127.727 119.914 0.009 0.000 2.385 3 V HA 0.264 4.384 4.120 0.000 0.000 0.269 3 V C 0.278 176.385 176.094 0.021 0.000 1.043 3 V CA -0.407 61.905 62.300 0.019 0.000 0.906 3 V CB 1.100 32.938 31.823 0.025 0.000 0.995 3 V HN 0.469 nan 8.190 nan 0.000 0.467 4 L N 5.189 126.424 121.223 0.021 0.000 2.264 4 L HA 0.478 4.819 4.340 0.000 0.000 0.289 4 L C 0.224 177.123 176.870 0.049 0.000 1.044 4 L CA -0.089 54.762 54.840 0.019 0.000 0.807 4 L CB 1.164 43.212 42.059 -0.019 0.000 1.192 4 L HN 0.557 nan 8.230 nan 0.000 0.425 5 T N 2.927 117.516 114.554 0.059 0.000 2.772 5 T HA 0.342 4.692 4.350 0.000 0.000 0.288 5 T C -0.245 174.508 174.700 0.089 0.000 0.994 5 T CA -0.631 61.511 62.100 0.070 0.000 0.951 5 T CB 1.187 70.091 68.868 0.061 0.000 0.933 5 T HN 0.474 nan 8.240 nan 0.000 0.447 6 Q N 2.007 121.866 119.800 0.100 0.000 2.241 6 Q HA 0.635 4.975 4.340 0.000 0.000 0.254 6 Q C -0.274 175.792 176.000 0.110 0.000 0.917 6 Q CA -0.802 55.077 55.803 0.127 0.000 0.919 6 Q CB 1.646 30.473 28.738 0.147 0.000 1.237 6 Q HN 0.764 nan 8.270 nan 0.000 0.434 7 S N 1.704 117.474 115.700 0.117 0.000 2.547 7 S HA 0.719 5.190 4.470 0.000 0.000 0.281 7 S C -2.787 171.866 174.600 0.087 0.000 1.118 7 S CA -1.360 56.893 58.200 0.088 0.000 0.947 7 S CB 2.221 65.464 63.200 0.072 0.000 1.053 7 S HN 0.331 nan 8.310 nan 0.000 0.482 8 P HA 0.470 nan 4.420 nan 0.000 0.287 8 P C 0.774 178.112 177.300 0.063 0.000 1.296 8 P CA -0.626 62.508 63.100 0.058 0.000 0.811 8 P CB 1.012 32.739 31.700 0.045 0.000 1.211 9 A N 0.420 123.271 122.820 0.051 0.000 2.019 9 A HA 0.033 4.353 4.320 0.000 0.000 0.219 9 A C 0.961 178.574 177.584 0.048 0.000 1.164 9 A CA 1.793 53.859 52.037 0.048 0.000 0.644 9 A CB -0.963 18.059 19.000 0.036 0.000 0.805 9 A HN 0.742 nan 8.150 nan 0.000 0.449 10 S N -1.850 113.879 115.700 0.048 0.000 2.552 10 S HA 0.618 5.089 4.470 0.000 0.000 0.272 10 S C -0.967 173.666 174.600 0.053 0.000 1.150 10 S CA -0.303 57.930 58.200 0.056 0.000 0.849 10 S CB 0.861 64.089 63.200 0.048 0.000 1.113 10 S HN 1.265 nan 8.310 nan 0.000 0.458 11 L N -0.779 120.482 121.223 0.063 0.000 2.506 11 L HA 1.032 5.373 4.340 0.000 0.000 0.257 11 L C -0.982 175.933 176.870 0.074 0.000 0.964 11 L CA -1.256 53.617 54.840 0.057 0.000 0.836 11 L CB 1.579 43.662 42.059 0.040 0.000 1.384 11 L HN 1.043 nan 8.230 nan 0.000 0.410 12 A N 2.625 125.491 122.820 0.076 0.000 2.288 12 A HA 0.833 5.154 4.320 0.000 0.000 0.320 12 A C -0.425 177.204 177.584 0.074 0.000 1.217 12 A CA -0.288 51.809 52.037 0.101 0.000 0.840 12 A CB 1.447 20.527 19.000 0.134 0.000 1.179 12 A HN 1.453 nan 8.150 nan 0.000 0.504 13 V N 0.382 120.335 119.914 0.066 0.000 2.841 13 V HA 0.789 4.910 4.120 0.000 0.000 0.310 13 V C -0.138 175.972 176.094 0.026 0.000 1.090 13 V CA -0.590 61.732 62.300 0.037 0.000 0.930 13 V CB 1.483 33.317 31.823 0.018 0.000 1.014 13 V HN 0.741 nan 8.190 nan 0.000 0.425 14 S N 4.250 119.958 115.700 0.012 0.000 2.601 14 S HA 0.683 5.153 4.470 0.000 0.000 0.271 14 S C -0.159 174.432 174.600 -0.015 0.000 1.305 14 S CA -0.639 57.556 58.200 -0.009 0.000 1.022 14 S CB 0.928 64.122 63.200 -0.011 0.000 0.940 14 S HN 0.915 nan 8.310 nan 0.000 0.525 15 L N 1.328 122.533 121.223 -0.030 0.000 2.483 15 L HA 0.537 4.877 4.340 0.000 0.000 0.276 15 L C 1.505 178.352 176.870 -0.039 0.000 1.213 15 L CA 0.648 55.465 54.840 -0.039 0.000 0.843 15 L CB -1.469 40.562 42.059 -0.046 0.000 1.107 15 L HN 0.910 nan 8.230 nan 0.000 0.487 16 G N -0.186 108.579 108.800 -0.057 0.000 2.358 16 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 16 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 16 G C 0.542 175.445 174.900 0.005 0.000 1.073 16 G CA 0.223 45.287 45.100 -0.059 0.000 0.635 16 G HN 0.727 nan 8.290 nan 0.000 0.509 17 Q N 0.265 120.083 119.800 0.030 0.000 2.697 17 Q HA 0.428 4.768 4.340 0.000 0.000 0.196 17 Q C 0.709 176.799 176.000 0.149 0.000 1.121 17 Q CA 0.131 55.979 55.803 0.074 0.000 1.151 17 Q CB 0.383 29.137 28.738 0.027 0.000 1.250 17 Q HN 0.567 nan 8.270 nan 0.000 0.658 18 R N -0.509 120.036 120.500 0.076 0.000 2.494 18 R HA 0.634 4.974 4.340 0.000 0.000 0.305 18 R C -1.801 174.479 176.300 -0.032 0.000 0.959 18 R CA -0.318 55.794 56.100 0.021 0.000 0.864 18 R CB 1.372 31.580 30.300 -0.154 0.000 1.159 18 R HN 0.553 nan 8.270 nan 0.000 0.446 19 A N 2.727 125.514 122.820 -0.055 0.000 2.342 19 A HA 0.618 4.938 4.320 0.000 0.000 0.323 19 A C -1.038 176.484 177.584 -0.103 0.000 1.125 19 A CA -0.633 51.361 52.037 -0.073 0.000 0.785 19 A CB 2.036 20.985 19.000 -0.085 0.000 1.221 19 A HN 0.706 nan 8.150 nan 0.000 0.463 20 T N 2.934 117.438 114.554 -0.085 0.000 2.965 20 T HA 0.479 4.829 4.350 0.000 0.000 0.306 20 T C -0.593 174.073 174.700 -0.057 0.000 0.991 20 T CA 0.031 62.078 62.100 -0.089 0.000 1.001 20 T CB 0.302 69.130 68.868 -0.067 0.000 0.984 20 T HN 0.478 nan 8.240 nan 0.000 0.446 21 I N 2.960 123.482 120.570 -0.081 0.000 2.412 21 I HA 0.546 4.717 4.170 0.000 0.000 0.296 21 I C 0.698 176.884 176.117 0.114 0.000 0.987 21 I CA -0.699 60.609 61.300 0.014 0.000 1.180 21 I CB 1.768 39.775 38.000 0.012 0.000 1.340 21 I HN 0.603 nan 8.210 nan 0.000 0.455 22 S N 4.915 120.728 115.700 0.189 0.000 2.638 22 S HA 0.723 5.193 4.470 0.000 0.000 0.298 22 S C -0.771 174.035 174.600 0.345 0.000 1.111 22 S CA -0.647 57.710 58.200 0.261 0.000 1.027 22 S CB 2.033 65.328 63.200 0.157 0.000 1.064 22 S HN 0.815 nan 8.310 nan 0.000 0.525 23 c N 2.137 120.953 118.600 0.360 0.000 2.642 23 c HA 0.754 5.324 4.570 0.000 0.000 0.344 23 c C -1.197 173.032 174.090 0.231 0.000 1.110 23 c CA -0.490 55.983 56.329 0.240 0.000 1.298 23 c CB 0.616 43.177 42.510 0.084 0.000 1.827 23 c HN 1.142 nan 8.230 nan 0.000 0.467 24 K N 4.587 125.080 120.400 0.154 0.000 2.426 24 K HA 0.759 5.080 4.320 0.000 0.000 0.254 24 K C -0.350 176.315 176.600 0.108 0.000 0.936 24 K CA -0.176 56.201 56.287 0.150 0.000 0.801 24 K CB 1.718 34.281 32.500 0.105 0.000 1.139 24 K HN 0.930 nan 8.250 nan 0.000 0.424 25 A N 1.980 124.879 122.820 0.132 0.000 2.316 25 A HA 0.214 4.535 4.320 0.000 0.000 0.284 25 A C 0.836 178.451 177.584 0.052 0.000 1.115 25 A CA -0.196 51.885 52.037 0.074 0.000 0.812 25 A CB 0.653 19.704 19.000 0.084 0.000 1.064 25 A HN 0.892 nan 8.150 nan 0.000 0.489 26 S N 0.555 116.271 115.700 0.028 0.000 2.603 26 S HA 0.247 4.718 4.470 0.000 0.000 0.229 26 S C -0.173 174.434 174.600 0.011 0.000 0.972 26 S CA 0.565 58.777 58.200 0.021 0.000 0.935 26 S CB -0.581 62.629 63.200 0.016 0.000 0.769 26 S HN 1.424 nan 8.310 nan 0.000 0.536 27 F N 0.899 121.092 119.950 0.405 0.000 2.656 27 F HA 0.261 4.788 4.527 0.000 0.000 0.317 27 F C -1.626 174.352 175.800 0.297 0.000 1.016 27 F CA -0.694 57.503 58.000 0.327 0.000 1.097 27 F CB 0.077 39.242 39.000 0.275 0.000 1.360 27 F HN 0.023 nan 8.300 nan 0.000 0.593 28 D N 4.357 124.441 120.400 -0.526 0.000 2.699 28 D HA -0.096 4.544 4.640 0.000 0.000 0.239 28 D C 0.923 177.149 176.300 -0.124 0.000 1.136 28 D CA 2.237 55.983 54.000 -0.423 0.000 0.668 28 D CB -1.097 39.351 40.800 -0.588 0.000 1.060 28 D HN 1.644 nan 8.370 nan 0.000 0.429 29 G N -0.603 108.175 108.800 -0.036 0.000 2.371 29 G HA2 0.160 4.120 3.960 0.000 0.000 0.299 29 G HA3 0.160 4.120 3.960 0.000 0.000 0.299 29 G C 0.196 175.109 174.900 0.021 0.000 1.014 29 G CA 0.672 45.778 45.100 0.009 0.000 1.097 29 G HN 1.406 nan 8.290 nan 0.000 0.512 30 A N -0.318 122.545 122.820 0.071 0.000 2.480 30 A HA 0.758 5.078 4.320 0.000 0.000 0.289 30 A C -0.010 177.589 177.584 0.025 0.000 1.044 30 A CA 0.239 52.265 52.037 -0.019 0.000 0.761 30 A CB 1.067 19.980 19.000 -0.145 0.000 1.289 30 A HN 1.131 nan 8.150 nan 0.000 0.401 31 S N 1.724 117.453 115.700 0.048 0.000 2.465 31 S HA 0.422 4.892 4.470 0.000 0.000 0.279 31 S C -0.412 174.165 174.600 -0.039 0.000 1.201 31 S CA -0.043 58.272 58.200 0.192 0.000 1.053 31 S CB -0.269 63.191 63.200 0.433 0.000 0.953 31 S HN 0.458 nan 8.310 nan 0.000 0.488 32 F N 2.885 122.893 119.950 0.095 0.000 2.666 32 F HA 0.339 4.866 4.527 0.000 0.000 0.362 32 F C 0.218 175.938 175.800 -0.134 0.000 1.190 32 F CA -0.362 57.659 58.000 0.036 0.000 1.328 32 F CB -0.392 38.678 39.000 0.117 0.000 1.682 32 F HN 0.362 nan 8.300 nan 0.000 0.623 33 M N 2.127 121.612 119.600 -0.192 0.000 2.259 33 M HA 0.432 4.912 4.480 0.000 0.000 0.304 33 M C -1.194 174.936 176.300 -0.283 0.000 1.019 33 M CA -0.455 54.582 55.300 -0.439 0.000 0.922 33 M CB 0.958 32.916 32.600 -1.070 0.000 1.600 33 M HN 0.042 nan 8.290 nan 0.000 0.433 34 N N 2.956 121.478 118.700 -0.298 0.000 2.381 34 N HA 0.579 5.319 4.740 0.000 0.000 0.294 34 N C -1.846 173.476 175.510 -0.313 0.000 1.216 34 N CA -0.295 52.660 53.050 -0.158 0.000 0.803 34 N CB 1.515 39.962 38.487 -0.065 0.000 1.372 34 N HN 0.649 nan 8.380 nan 0.000 0.500 35 W N 0.326 121.564 121.300 -0.104 0.000 2.883 35 W HA 0.486 5.146 4.660 0.000 0.000 0.335 35 W C -0.955 175.472 176.519 -0.154 0.000 1.083 35 W CA -0.476 56.872 57.345 0.005 0.000 1.233 35 W CB 0.996 30.479 29.460 0.039 0.000 1.412 35 W HN 0.354 nan 8.180 nan 0.000 0.490 36 Y N 1.190 121.737 120.300 0.412 0.000 2.536 36 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 36 Y C -0.110 175.950 175.900 0.266 0.000 1.000 36 Y CA -1.299 56.976 58.100 0.292 0.000 1.051 36 Y CB 2.457 41.084 38.460 0.278 0.000 1.259 36 Y HN 0.324 nan 8.280 nan 0.000 0.468 37 Q N 2.564 122.498 119.800 0.223 0.000 2.353 37 Q HA 0.446 4.786 4.340 0.000 0.000 0.268 37 Q C -1.725 174.267 176.000 -0.012 0.000 1.045 37 Q CA -0.913 54.813 55.803 -0.129 0.000 0.811 37 Q CB 2.330 30.888 28.738 -0.300 0.000 1.305 37 Q HN 0.810 nan 8.270 nan 0.000 0.447 38 Q N 3.508 123.272 119.800 -0.060 0.000 2.275 38 Q HA 0.373 4.713 4.340 0.000 0.000 0.266 38 Q C -1.580 174.409 176.000 -0.017 0.000 1.002 38 Q CA -0.526 55.298 55.803 0.036 0.000 0.761 38 Q CB 1.620 30.468 28.738 0.183 0.000 1.255 38 Q HN 0.539 nan 8.270 nan 0.000 0.446 39 K N 3.946 124.339 120.400 -0.012 0.000 2.118 39 K HA 0.442 4.762 4.320 0.000 0.000 0.264 39 K C -2.305 174.304 176.600 0.015 0.000 1.000 39 K CA -1.844 54.441 56.287 -0.003 0.000 0.929 39 K CB 0.841 33.343 32.500 0.002 0.000 1.021 39 K HN 0.486 nan 8.250 nan 0.000 0.463 40 P HA -0.093 nan 4.420 nan 0.000 0.264 40 P C 0.355 177.666 177.300 0.018 0.000 1.183 40 P CA 0.624 63.740 63.100 0.027 0.000 0.763 40 P CB 0.451 32.170 31.700 0.033 0.000 0.807 41 G N 1.508 110.318 108.800 0.016 0.000 2.160 41 G HA2 -0.232 3.729 3.960 0.000 0.000 0.251 41 G HA3 -0.232 3.729 3.960 0.000 0.000 0.251 41 G C -0.109 174.793 174.900 0.004 0.000 1.008 41 G CA 0.037 45.143 45.100 0.009 0.000 0.724 41 G HN 0.672 nan 8.290 nan 0.000 0.514 42 Q N -0.586 119.217 119.800 0.005 0.000 2.456 42 Q HA 0.536 4.876 4.340 0.000 0.000 0.284 42 Q C -2.660 173.337 176.000 -0.004 0.000 1.061 42 Q CA -1.928 53.876 55.803 0.002 0.000 0.799 42 Q CB 3.014 31.757 28.738 0.009 0.000 1.445 42 Q HN 0.208 nan 8.270 nan 0.000 0.411 43 P HA 0.244 nan 4.420 nan 0.000 0.276 43 P C -2.636 174.666 177.300 0.002 0.000 1.244 43 P CA -1.493 61.593 63.100 -0.023 0.000 0.801 43 P CB -0.011 31.679 31.700 -0.017 0.000 1.006 44 P HA 0.221 nan 4.420 nan 0.000 0.268 44 P C -0.321 177.090 177.300 0.185 0.000 1.204 44 P CA 0.355 63.490 63.100 0.059 0.000 0.768 44 P CB 0.315 31.949 31.700 -0.110 0.000 0.842 45 K N 2.848 123.390 120.400 0.237 0.000 2.182 45 K HA 0.428 4.748 4.320 0.000 0.000 0.262 45 K C -0.820 175.919 176.600 0.230 0.000 0.957 45 K CA -0.869 55.539 56.287 0.202 0.000 0.842 45 K CB 0.547 33.096 32.500 0.083 0.000 1.099 45 K HN 0.222 nan 8.250 nan 0.000 0.438 46 L N 5.663 126.956 121.223 0.117 0.000 2.416 46 L HA 0.194 4.535 4.340 0.000 0.000 0.272 46 L C -0.318 176.492 176.870 -0.100 0.000 1.161 46 L CA 0.610 55.332 54.840 -0.197 0.000 0.845 46 L CB 0.354 42.310 42.059 -0.172 0.000 1.119 46 L HN 0.886 nan 8.230 nan 0.000 0.464 47 L N 4.605 125.755 121.223 -0.122 0.000 2.541 47 L HA 0.375 4.715 4.340 0.000 0.000 0.187 47 L C 0.082 176.946 176.870 -0.011 0.000 1.098 47 L CA 0.032 54.819 54.840 -0.088 0.000 0.846 47 L CB 0.218 42.183 42.059 -0.157 0.000 1.151 47 L HN 0.443 nan 8.230 nan 0.000 0.492 48 I N 0.012 120.613 120.570 0.051 0.000 2.647 48 I HA 0.308 4.478 4.170 0.000 0.000 0.295 48 I C -1.353 174.857 176.117 0.154 0.000 1.078 48 I CA -0.771 60.570 61.300 0.068 0.000 1.048 48 I CB 2.429 40.478 38.000 0.082 0.000 1.239 48 I HN -0.071 nan 8.210 nan 0.000 0.421 49 F N 3.171 123.117 119.950 -0.007 0.000 2.588 49 F HA 0.828 5.356 4.527 0.000 0.000 0.314 49 F C 0.447 176.226 175.800 -0.035 0.000 1.069 49 F CA -1.169 56.804 58.000 -0.044 0.000 0.931 49 F CB 1.604 40.562 39.000 -0.071 0.000 1.260 49 F HN 0.625 nan 8.300 nan 0.000 0.465 50 A N 1.465 124.308 122.820 0.039 0.000 2.930 50 A HA 0.225 4.545 4.320 0.000 0.000 0.273 50 A C 1.475 179.026 177.584 -0.055 0.000 1.435 50 A CA 1.384 53.370 52.037 -0.085 0.000 0.780 50 A CB -2.170 16.769 19.000 -0.102 0.000 1.034 50 A HN 2.967 nan 8.150 nan 0.000 0.562 51 A N -2.994 119.835 122.820 0.016 0.000 3.275 51 A HA -0.197 4.123 4.320 0.000 0.000 0.241 51 A C 2.190 179.873 177.584 0.165 0.000 0.607 51 A CA 2.866 55.006 52.037 0.172 0.000 1.181 51 A CB -2.279 16.906 19.000 0.309 0.000 1.304 51 A HN 2.532 nan 8.150 nan 0.000 0.682 52 S N -2.745 112.960 115.700 0.009 0.000 2.817 52 S HA 0.390 4.861 4.470 0.000 0.000 0.262 52 S C 0.274 174.779 174.600 -0.158 0.000 1.051 52 S CA 0.888 59.065 58.200 -0.039 0.000 1.185 52 S CB 0.098 63.290 63.200 -0.014 0.000 1.152 52 S HN 0.918 nan 8.310 nan 0.000 0.653 53 T N 3.810 118.156 114.554 -0.346 0.000 2.749 53 T HA 0.485 4.835 4.350 0.000 0.000 0.295 53 T C -0.070 174.302 174.700 -0.547 0.000 0.936 53 T CA -0.303 61.466 62.100 -0.552 0.000 1.060 53 T CB 0.683 68.967 68.868 -0.974 0.000 0.904 53 T HN 0.284 nan 8.240 nan 0.000 0.500 54 L N 2.758 123.833 121.223 -0.248 0.000 2.417 54 L HA 0.372 4.713 4.340 0.000 0.000 0.268 54 L C 0.909 177.801 176.870 0.037 0.000 1.158 54 L CA -0.693 54.097 54.840 -0.083 0.000 0.819 54 L CB 0.717 42.768 42.059 -0.013 0.000 1.112 54 L HN 0.576 nan 8.230 nan 0.000 0.458 55 E N 1.310 121.587 120.200 0.128 0.000 2.369 55 E HA 0.140 4.490 4.350 0.000 0.000 0.255 55 E C -0.697 175.971 176.600 0.113 0.000 1.172 55 E CA -0.299 56.221 56.400 0.200 0.000 0.932 55 E CB 0.957 30.736 29.700 0.133 0.000 1.040 55 E HN 0.458 nan 8.360 nan 0.000 0.454 56 S N 0.583 116.343 115.700 0.099 0.000 2.548 56 S HA 0.462 4.933 4.470 0.000 0.000 0.277 56 S C 0.785 175.416 174.600 0.053 0.000 1.315 56 S CA 0.202 58.442 58.200 0.067 0.000 1.050 56 S CB 0.735 63.968 63.200 0.055 0.000 0.918 56 S HN 0.880 nan 8.310 nan 0.000 0.497 57 G N 1.639 110.468 108.800 0.049 0.000 2.176 57 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 57 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 57 G C -0.159 174.775 174.900 0.057 0.000 0.979 57 G CA -0.303 44.824 45.100 0.046 0.000 0.641 57 G HN 0.564 nan 8.290 nan 0.000 0.530 58 I N 3.473 124.081 120.570 0.063 0.000 2.312 58 I HA 0.391 4.562 4.170 0.000 0.000 0.290 58 I C -1.331 174.862 176.117 0.127 0.000 1.008 58 I CA -2.854 58.498 61.300 0.087 0.000 1.226 58 I CB 1.275 39.297 38.000 0.037 0.000 1.371 58 I HN -0.041 nan 8.210 nan 0.000 0.468 59 P HA 0.003 nan 4.420 nan 0.000 0.265 59 P C 0.342 177.728 177.300 0.143 0.000 1.187 59 P CA -0.225 62.953 63.100 0.131 0.000 0.766 59 P CB 0.835 32.605 31.700 0.116 0.000 0.820 60 A N 3.799 126.658 122.820 0.065 0.000 2.259 60 A HA -0.156 4.164 4.320 0.000 0.000 0.212 60 A C 1.849 179.434 177.584 0.002 0.000 1.178 60 A CA 0.610 52.672 52.037 0.042 0.000 0.734 60 A CB -0.855 18.154 19.000 0.014 0.000 0.774 60 A HN 0.665 nan 8.150 nan 0.000 0.481 61 R N -1.806 118.660 120.500 -0.057 0.000 2.323 61 R HA 0.104 4.444 4.340 0.000 0.000 0.198 61 R C -0.875 175.235 176.300 -0.317 0.000 0.988 61 R CA 0.132 56.112 56.100 -0.201 0.000 1.041 61 R CB -0.335 29.786 30.300 -0.298 0.000 0.926 61 R HN 0.326 nan 8.270 nan 0.000 0.476 62 F N 1.965 121.887 119.950 -0.048 0.000 2.411 62 F HA 0.315 4.842 4.527 0.000 0.000 0.352 62 F C 0.210 175.954 175.800 -0.094 0.000 1.123 62 F CA -0.574 57.379 58.000 -0.079 0.000 1.044 62 F CB 1.861 40.828 39.000 -0.055 0.000 1.135 62 F HN 0.028 nan 8.300 nan 0.000 0.461 63 S N 1.588 117.322 115.700 0.057 0.000 2.569 63 S HA 0.964 5.434 4.470 0.000 0.000 0.280 63 S C -0.606 173.938 174.600 -0.094 0.000 1.111 63 S CA -0.925 57.265 58.200 -0.018 0.000 0.887 63 S CB 1.983 65.164 63.200 -0.032 0.000 1.095 63 S HN 0.910 nan 8.310 nan 0.000 0.476 64 G N 0.880 109.632 108.800 -0.080 0.000 2.701 64 G HA2 0.731 4.691 3.960 0.000 0.000 0.300 64 G HA3 0.731 4.691 3.960 0.000 0.000 0.300 64 G C -1.052 173.871 174.900 0.039 0.000 1.410 64 G CA -1.084 43.965 45.100 -0.084 0.000 1.014 64 G HN 1.005 nan 8.290 nan 0.000 0.509 65 R N 0.432 120.991 120.500 0.100 0.000 2.817 65 R HA 0.941 5.281 4.340 0.000 0.000 0.268 65 R C 0.057 176.462 176.300 0.175 0.000 1.027 65 R CA -0.411 55.757 56.100 0.114 0.000 0.928 65 R CB 1.744 32.063 30.300 0.032 0.000 1.228 65 R HN 2.010 nan 8.270 nan 0.000 0.469 66 G N -0.254 108.580 108.800 0.056 0.000 2.347 66 G HA2 0.346 4.306 3.960 0.000 0.000 0.477 66 G HA3 0.346 4.306 3.960 0.000 0.000 0.477 66 G C -1.223 173.467 174.900 -0.350 0.000 1.349 66 G CA -0.374 44.596 45.100 -0.217 0.000 1.000 66 G HN 1.502 nan 8.290 nan 0.000 0.605 67 S N -1.290 113.944 115.700 -0.777 0.000 2.578 67 S HA 0.908 5.378 4.470 0.000 0.000 0.272 67 S C 1.025 175.337 174.600 -0.479 0.000 1.145 67 S CA 0.803 58.746 58.200 -0.428 0.000 0.835 67 S CB 1.200 64.330 63.200 -0.117 0.000 1.104 67 S HN 3.124 nan 8.310 nan 0.000 0.458 68 G N 1.876 110.628 108.800 -0.080 0.000 2.687 68 G HA2 -0.353 3.607 3.960 0.000 0.000 0.303 68 G HA3 -0.353 3.607 3.960 0.000 0.000 0.303 68 G C 0.976 175.920 174.900 0.074 0.000 1.209 68 G CA 1.637 46.733 45.100 -0.006 0.000 0.968 68 G HN 2.306 nan 8.290 nan 0.000 0.549 69 T N -2.345 112.193 114.554 -0.025 0.000 2.971 69 T HA 0.405 4.756 4.350 0.000 0.000 0.252 69 T C 0.134 174.884 174.700 0.082 0.000 1.022 69 T CA 1.154 63.315 62.100 0.101 0.000 0.980 69 T CB 0.565 69.463 68.868 0.051 0.000 1.044 69 T HN 0.426 nan 8.240 nan 0.000 0.501 70 D N 1.166 121.440 120.400 -0.209 0.000 2.303 70 D HA 0.607 5.247 4.640 0.000 0.000 0.236 70 D C -1.229 174.816 176.300 -0.426 0.000 1.068 70 D CA -0.315 53.595 54.000 -0.150 0.000 0.830 70 D CB 1.166 41.905 40.800 -0.102 0.000 1.109 70 D HN 0.250 nan 8.370 nan 0.000 0.496 71 F N 0.135 120.167 119.950 0.136 0.000 2.599 71 F HA 0.537 5.064 4.527 0.000 0.000 0.311 71 F C 0.517 176.515 175.800 0.329 0.000 1.076 71 F CA -0.835 57.301 58.000 0.227 0.000 0.937 71 F CB 2.282 41.447 39.000 0.275 0.000 1.282 71 F HN 0.062 nan 8.300 nan 0.000 0.460 72 T N 0.143 114.973 114.554 0.460 0.000 2.916 72 T HA 0.725 5.076 4.350 0.000 0.000 0.305 72 T C -1.810 172.832 174.700 -0.097 0.000 1.119 72 T CA -0.752 61.491 62.100 0.237 0.000 1.008 72 T CB 1.825 70.743 68.868 0.084 0.000 1.129 72 T HN 0.608 nan 8.240 nan 0.000 0.480 73 L N 2.375 123.296 121.223 -0.504 0.000 2.329 73 L HA 0.661 5.001 4.340 0.000 0.000 0.279 73 L C -0.931 175.713 176.870 -0.377 0.000 1.014 73 L CA -0.484 53.888 54.840 -0.781 0.000 0.814 73 L CB 1.363 42.551 42.059 -1.452 0.000 1.257 73 L HN 0.800 nan 8.230 nan 0.000 0.424 74 N N 6.307 124.857 118.700 -0.251 0.000 2.296 74 N HA 0.531 5.271 4.740 0.000 0.000 0.294 74 N C -1.349 174.067 175.510 -0.158 0.000 1.033 74 N CA -0.363 52.586 53.050 -0.168 0.000 0.839 74 N CB 2.390 40.805 38.487 -0.119 0.000 1.395 74 N HN 0.494 nan 8.380 nan 0.000 0.479 75 I N 1.605 122.059 120.570 -0.195 0.000 2.436 75 I HA 0.340 4.510 4.170 0.000 0.000 0.289 75 I C -0.467 175.561 176.117 -0.149 0.000 1.010 75 I CA -0.551 60.556 61.300 -0.323 0.000 1.098 75 I CB 1.607 39.368 38.000 -0.398 0.000 1.266 75 I HN 0.403 nan 8.210 nan 0.000 0.434 76 H N 7.377 126.271 119.070 -0.293 0.000 3.163 76 H HA 0.267 4.823 4.556 0.000 0.000 0.322 76 H C -3.053 172.164 175.328 -0.185 0.000 1.047 76 H CA -1.068 54.863 56.048 -0.196 0.000 1.418 76 H CB 2.930 32.608 29.762 -0.140 0.000 2.016 76 H HN 0.341 nan 8.280 nan 0.000 0.454 77 P HA 0.133 nan 4.420 nan 0.000 0.290 77 P C -0.158 176.985 177.300 -0.260 0.000 1.276 77 P CA -0.565 62.244 63.100 -0.484 0.000 0.808 77 P CB 2.151 33.562 31.700 -0.482 0.000 0.966 78 V N 4.229 124.045 119.914 -0.163 0.000 2.475 78 V HA -0.037 4.084 4.120 0.000 0.000 0.292 78 V C 1.194 177.228 176.094 -0.100 0.000 1.003 78 V CA 0.669 62.892 62.300 -0.129 0.000 1.120 78 V CB -0.762 31.021 31.823 -0.066 0.000 0.937 78 V HN 0.535 nan 8.190 nan 0.000 0.476 79 E N 3.731 123.875 120.200 -0.092 0.000 2.292 79 E HA 0.275 4.625 4.350 0.000 0.000 0.258 79 E C 1.034 177.625 176.600 -0.015 0.000 1.115 79 E CA -0.594 55.774 56.400 -0.054 0.000 0.929 79 E CB 0.920 30.593 29.700 -0.045 0.000 1.161 79 E HN 0.605 nan 8.360 nan 0.000 0.453 80 E N 0.554 120.747 120.200 -0.011 0.000 2.204 80 E HA -0.157 4.194 4.350 0.000 0.000 0.194 80 E C 0.811 177.425 176.600 0.023 0.000 0.989 80 E CA 0.707 57.105 56.400 -0.002 0.000 0.824 80 E CB 0.176 29.867 29.700 -0.015 0.000 0.756 80 E HN 0.446 nan 8.360 nan 0.000 0.477 81 E N 0.627 120.851 120.200 0.039 0.000 2.335 81 E HA -0.015 4.335 4.350 0.000 0.000 0.191 81 E C -0.037 176.638 176.600 0.126 0.000 1.077 81 E CA 0.102 56.541 56.400 0.066 0.000 1.010 81 E CB 0.238 29.975 29.700 0.061 0.000 1.141 81 E HN 0.032 nan 8.360 nan 0.000 0.452 82 D N 1.146 121.634 120.400 0.146 0.000 2.407 82 D HA 0.118 4.758 4.640 0.000 0.000 0.208 82 D C 0.327 176.795 176.300 0.280 0.000 1.083 82 D CA -0.001 54.162 54.000 0.271 0.000 0.844 82 D CB 0.653 41.590 40.800 0.228 0.000 0.967 82 D HN 0.314 nan 8.370 nan 0.000 0.506 83 A N 0.948 123.867 122.820 0.164 0.000 2.505 83 A HA 0.528 4.848 4.320 0.000 0.000 0.271 83 A C 0.440 178.091 177.584 0.111 0.000 1.112 83 A CA 0.536 52.659 52.037 0.144 0.000 0.781 83 A CB -0.179 18.869 19.000 0.079 0.000 1.059 83 A HN 0.207 nan 8.150 nan 0.000 0.508 84 A N 2.330 125.222 122.820 0.120 0.000 2.410 84 A HA 0.723 5.043 4.320 0.000 0.000 0.300 84 A C -0.292 177.243 177.584 -0.082 0.000 1.077 84 A CA -0.340 51.673 52.037 -0.040 0.000 0.610 84 A CB 0.114 18.996 19.000 -0.196 0.000 1.371 84 A HN 0.894 nan 8.150 nan 0.000 0.510 85 T N 0.813 115.237 114.554 -0.217 0.000 2.824 85 T HA 0.652 5.002 4.350 0.000 0.000 0.280 85 T C -1.473 172.956 174.700 -0.453 0.000 0.995 85 T CA 0.257 62.213 62.100 -0.240 0.000 1.009 85 T CB 0.469 69.170 68.868 -0.277 0.000 0.955 85 T HN 0.367 nan 8.240 nan 0.000 0.452 86 Y N 1.572 121.779 120.300 -0.155 0.000 2.341 86 Y HA 0.553 5.103 4.550 0.001 0.000 0.338 86 Y C -0.637 175.267 175.900 0.005 0.000 0.965 86 Y CA -1.107 57.030 58.100 0.062 0.000 1.108 86 Y CB 1.142 39.719 38.460 0.195 0.000 1.180 86 Y HN 0.582 nan 8.280 nan 0.000 0.458 87 Y N 1.451 122.020 120.300 0.449 0.000 2.446 87 Y HA 0.598 5.148 4.550 0.000 0.000 0.345 87 Y C 0.005 176.046 175.900 0.235 0.000 0.984 87 Y CA -1.502 56.800 58.100 0.337 0.000 1.058 87 Y CB 1.395 40.050 38.460 0.326 0.000 1.220 87 Y HN 0.693 nan 8.280 nan 0.000 0.455 88 c N 1.561 120.189 118.600 0.047 0.000 2.366 88 c HA 0.776 5.347 4.570 0.000 0.000 0.345 88 c C -0.598 173.345 174.090 -0.245 0.000 1.209 88 c CA -0.725 55.287 56.329 -0.528 0.000 2.050 88 c CB 1.239 43.078 42.510 -1.117 0.000 2.359 88 c HN 0.843 nan 8.230 nan 0.000 0.527 89 Q N 1.955 121.552 119.800 -0.337 0.000 2.305 89 Q HA 0.439 4.779 4.340 0.000 0.000 0.271 89 Q C -1.476 174.322 176.000 -0.338 0.000 1.046 89 Q CA -0.005 55.540 55.803 -0.431 0.000 0.798 89 Q CB 2.297 30.705 28.738 -0.549 0.000 1.286 89 Q HN 0.994 nan 8.270 nan 0.000 0.435 90 Q N 1.023 120.645 119.800 -0.297 0.000 2.271 90 Q HA 0.519 4.859 4.340 0.000 0.000 0.258 90 Q C -0.686 175.264 176.000 -0.083 0.000 0.936 90 Q CA -0.330 55.377 55.803 -0.161 0.000 0.909 90 Q CB 1.869 30.535 28.738 -0.120 0.000 1.253 90 Q HN 0.420 nan 8.270 nan 0.000 0.440 91 S N 1.015 116.744 115.700 0.049 0.000 2.575 91 S HA 0.030 4.500 4.470 0.000 0.000 0.237 91 S C 0.583 175.207 174.600 0.040 0.000 0.975 91 S CA -0.138 58.109 58.200 0.080 0.000 0.960 91 S CB -0.352 62.961 63.200 0.189 0.000 0.822 91 S HN 0.830 nan 8.310 nan 0.000 0.472 92 H N 3.033 122.053 119.070 -0.085 0.000 2.352 92 H HA -0.037 4.519 4.556 0.000 0.000 0.299 92 H C 0.816 175.938 175.328 -0.343 0.000 1.097 92 H CA 2.073 57.928 56.048 -0.322 0.000 1.311 92 H CB 0.308 29.977 29.762 -0.156 0.000 1.377 92 H HN 0.639 nan 8.280 nan 0.000 0.504 93 E N -1.167 118.933 120.200 -0.166 0.000 2.458 93 E HA 0.248 4.598 4.350 0.000 0.000 0.278 93 E C -1.370 175.163 176.600 -0.112 0.000 1.004 93 E CA -1.114 55.170 56.400 -0.194 0.000 0.823 93 E CB 1.364 30.993 29.700 -0.118 0.000 1.396 93 E HN -0.027 nan 8.360 nan 0.000 0.463 94 D N 2.113 122.450 120.400 -0.105 0.000 2.168 94 D HA 0.367 5.007 4.640 0.000 0.000 0.246 94 D C -2.016 174.254 176.300 -0.051 0.000 1.050 94 D CA -1.224 52.734 54.000 -0.070 0.000 0.857 94 D CB 1.376 42.136 40.800 -0.068 0.000 1.169 94 D HN 0.279 nan 8.370 nan 0.000 0.453 95 P HA 0.217 nan 4.420 nan 0.000 0.279 95 P C -0.191 177.089 177.300 -0.034 0.000 1.239 95 P CA -0.447 62.636 63.100 -0.027 0.000 0.789 95 P CB 1.040 32.734 31.700 -0.011 0.000 0.933 96 L N 2.365 123.563 121.223 -0.041 0.000 2.453 96 L HA 0.235 4.575 4.340 0.000 0.000 0.272 96 L C 1.261 178.085 176.870 -0.077 0.000 1.182 96 L CA 0.210 54.998 54.840 -0.087 0.000 0.858 96 L CB 0.136 42.131 42.059 -0.106 0.000 1.120 96 L HN 0.561 nan 8.230 nan 0.000 0.474 97 T N -0.905 113.565 114.554 -0.141 0.000 2.924 97 T HA 0.702 5.053 4.350 0.000 0.000 0.291 97 T C -0.561 174.007 174.700 -0.220 0.000 1.045 97 T CA -0.690 61.375 62.100 -0.058 0.000 1.015 97 T CB 1.765 70.625 68.868 -0.014 0.000 1.103 97 T HN 0.156 nan 8.240 nan 0.000 0.496 98 F N -0.314 119.607 119.950 -0.048 0.000 2.631 98 F HA 0.780 5.308 4.527 0.001 0.000 0.350 98 F C 1.117 176.926 175.800 0.014 0.000 1.080 98 F CA -0.612 57.366 58.000 -0.038 0.000 1.026 98 F CB 1.531 40.476 39.000 -0.092 0.000 1.347 98 F HN 1.004 nan 8.300 nan 0.000 0.501 99 G N -0.550 108.434 108.800 0.307 0.000 2.488 99 G HA2 0.492 4.453 3.960 0.000 0.000 0.318 99 G HA3 0.492 4.453 3.960 0.000 0.000 0.318 99 G C 0.275 175.369 174.900 0.323 0.000 1.188 99 G CA -0.237 45.002 45.100 0.232 0.000 0.944 99 G HN 0.836 nan 8.290 nan 0.000 0.495 100 A N -0.941 122.012 122.820 0.221 0.000 2.066 100 A HA 0.511 4.832 4.320 0.000 0.000 0.218 100 A C 1.538 179.251 177.584 0.216 0.000 1.157 100 A CA 1.668 53.830 52.037 0.207 0.000 0.670 100 A CB -0.880 18.193 19.000 0.123 0.000 0.804 100 A HN 2.572 nan 8.150 nan 0.000 0.453 101 G N -2.908 105.971 108.800 0.131 0.000 2.662 101 G HA2 0.166 4.126 3.960 0.000 0.000 0.686 101 G HA3 0.166 4.126 3.960 0.000 0.000 0.686 101 G C -0.516 174.345 174.900 -0.065 0.000 1.271 101 G CA -0.367 44.619 45.100 -0.191 0.000 0.816 101 G HN 0.727 nan 8.290 nan 0.000 0.608 102 T N 1.068 115.588 114.554 -0.056 0.000 2.949 102 T HA 0.511 4.862 4.350 0.000 0.000 0.300 102 T C -0.001 174.752 174.700 0.088 0.000 0.988 102 T CA -0.577 61.558 62.100 0.059 0.000 0.993 102 T CB 1.587 70.533 68.868 0.130 0.000 0.984 102 T HN 0.725 nan 8.240 nan 0.000 0.442 103 K N 2.912 123.351 120.400 0.066 0.000 2.339 103 K HA 0.409 4.730 4.320 0.000 0.000 0.286 103 K C -0.703 175.979 176.600 0.136 0.000 1.050 103 K CA -0.731 55.610 56.287 0.090 0.000 0.956 103 K CB 0.238 32.779 32.500 0.067 0.000 0.990 103 K HN 0.378 nan 8.250 nan 0.000 0.475 104 L N 5.248 126.586 121.223 0.193 0.000 2.287 104 L HA 0.321 4.661 4.340 0.000 0.000 0.280 104 L C -0.936 176.031 176.870 0.161 0.000 1.055 104 L CA -0.246 54.706 54.840 0.186 0.000 0.863 104 L CB 0.395 42.616 42.059 0.270 0.000 1.245 104 L HN 0.731 nan 8.230 nan 0.000 0.432 105 E N 4.223 124.513 120.200 0.149 0.000 2.174 105 E HA 0.444 4.794 4.350 0.000 0.000 0.282 105 E C -1.051 175.649 176.600 0.166 0.000 0.992 105 E CA -0.546 55.961 56.400 0.179 0.000 0.803 105 E CB 1.312 31.154 29.700 0.236 0.000 1.090 105 E HN 0.587 nan 8.360 nan 0.000 0.396 106 L N 3.549 124.857 121.223 0.142 0.000 2.380 106 L HA 0.256 4.596 4.340 0.000 0.000 0.273 106 L C 0.390 177.323 176.870 0.105 0.000 1.138 106 L CA -0.146 54.748 54.840 0.089 0.000 0.832 106 L CB 0.818 42.895 42.059 0.030 0.000 1.124 106 L HN 0.635 nan 8.230 nan 0.000 0.454 107 K N 4.111 124.537 120.400 0.044 0.000 2.143 107 K HA 0.571 4.891 4.320 0.000 0.000 0.272 107 K C -0.611 175.849 176.600 -0.232 0.000 1.001 107 K CA -0.557 55.722 56.287 -0.013 0.000 0.915 107 K CB 0.940 33.474 32.500 0.057 0.000 1.047 107 K HN 0.663 nan 8.250 nan 0.000 0.458 108 R N 1.072 121.224 120.500 -0.581 0.000 2.781 108 R HA 0.593 4.933 4.340 0.000 0.000 0.268 108 R C -1.440 174.602 176.300 -0.430 0.000 1.047 108 R CA -1.100 54.707 56.100 -0.488 0.000 0.925 108 R CB 0.544 30.552 30.300 -0.488 0.000 1.246 108 R HN 0.473 nan 8.270 nan 0.000 0.456 109 A N 1.034 123.731 122.820 -0.205 0.000 2.445 109 A HA 0.226 4.547 4.320 0.000 0.000 0.242 109 A C -0.540 177.074 177.584 0.050 0.000 1.075 109 A CA -0.243 51.764 52.037 -0.050 0.000 0.777 109 A CB -0.119 18.872 19.000 -0.014 0.000 1.013 109 A HN 0.644 nan 8.150 nan 0.000 0.493 110 D N 0.371 120.877 120.400 0.177 0.000 2.449 110 D HA 0.406 5.046 4.640 0.000 0.000 0.236 110 D C 0.131 176.588 176.300 0.262 0.000 1.149 110 D CA 1.556 55.742 54.000 0.309 0.000 0.878 110 D CB 0.790 41.731 40.800 0.236 0.000 1.198 110 D HN 0.771 nan 8.370 nan 0.000 0.446 111 A N 0.693 123.728 122.820 0.357 0.000 2.437 111 A HA 0.646 4.966 4.320 0.000 0.000 0.293 111 A C -0.520 177.240 177.584 0.293 0.000 1.038 111 A CA -0.646 51.553 52.037 0.270 0.000 0.708 111 A CB 1.435 20.576 19.000 0.235 0.000 1.251 111 A HN 0.547 nan 8.150 nan 0.000 0.409 112 A N 3.212 126.150 122.820 0.197 0.000 2.322 112 A HA 0.786 5.106 4.320 0.000 0.000 0.269 112 A C -2.519 175.107 177.584 0.070 0.000 1.094 112 A CA -1.315 50.796 52.037 0.123 0.000 0.807 112 A CB -0.335 18.726 19.000 0.101 0.000 1.047 112 A HN 0.540 nan 8.150 nan 0.000 0.487 113 P HA 0.326 nan 4.420 nan 0.000 0.274 113 P C -0.547 176.769 177.300 0.027 0.000 1.237 113 P CA -0.016 63.094 63.100 0.017 0.000 0.793 113 P CB 0.710 32.294 31.700 -0.192 0.000 0.977 114 T N 1.112 115.704 114.554 0.064 0.000 2.874 114 T HA 0.316 4.666 4.350 0.000 0.000 0.321 114 T C -0.162 174.571 174.700 0.055 0.000 1.075 114 T CA -0.388 61.742 62.100 0.050 0.000 0.966 114 T CB 0.008 68.912 68.868 0.061 0.000 1.001 114 T HN 0.003 nan 8.240 nan 0.000 0.476 115 V N 3.543 123.466 119.914 0.015 0.000 2.546 115 V HA 0.529 4.649 4.120 0.000 0.000 0.284 115 V C 0.276 176.378 176.094 0.014 0.000 1.050 115 V CA -0.454 61.849 62.300 0.005 0.000 0.981 115 V CB 1.350 33.136 31.823 -0.061 0.000 0.990 115 V HN 0.911 nan 8.190 nan 0.000 0.474 116 S N 5.034 120.766 115.700 0.053 0.000 2.571 116 S HA 0.688 5.158 4.470 0.000 0.000 0.284 116 S C -0.644 173.903 174.600 -0.089 0.000 1.128 116 S CA -0.436 57.755 58.200 -0.015 0.000 0.970 116 S CB 1.952 65.264 63.200 0.186 0.000 1.039 116 S HN 0.655 nan 8.310 nan 0.000 0.485 117 I N 2.455 122.853 120.570 -0.286 0.000 2.603 117 I HA 0.702 4.873 4.170 0.000 0.000 0.300 117 I C -1.880 173.956 176.117 -0.469 0.000 1.017 117 I CA -1.103 60.099 61.300 -0.162 0.000 1.098 117 I CB 1.092 39.120 38.000 0.045 0.000 1.279 117 I HN 0.606 nan 8.210 nan 0.000 0.437 118 F N 6.498 126.459 119.950 0.019 0.000 2.557 118 F HA 0.527 5.054 4.527 0.000 0.000 0.316 118 F C -2.392 173.314 175.800 -0.156 0.000 1.141 118 F CA -1.790 56.152 58.000 -0.097 0.000 0.922 118 F CB 1.621 40.571 39.000 -0.084 0.000 1.194 118 F HN 0.238 nan 8.300 nan 0.000 0.443 119 P HA 0.241 nan 4.420 nan 0.000 0.277 119 P C -2.550 174.642 177.300 -0.179 0.000 1.271 119 P CA -1.186 61.680 63.100 -0.390 0.000 0.795 119 P CB 0.180 31.447 31.700 -0.722 0.000 1.101 120 P HA 0.098 nan 4.420 nan 0.000 0.274 120 P C -0.677 176.520 177.300 -0.170 0.000 1.231 120 P CA 0.024 62.971 63.100 -0.253 0.000 0.790 120 P CB 0.484 31.914 31.700 -0.449 0.000 0.951 121 S N 0.840 116.466 115.700 -0.124 0.000 2.576 121 S HA 0.054 4.525 4.470 0.000 0.000 0.276 121 S C 1.668 176.221 174.600 -0.079 0.000 1.339 121 S CA -0.185 57.966 58.200 -0.082 0.000 1.039 121 S CB 0.186 63.345 63.200 -0.067 0.000 0.902 121 S HN 0.595 nan 8.310 nan 0.000 0.516 122 S N 1.652 117.322 115.700 -0.051 0.000 2.447 122 S HA -0.113 4.357 4.470 0.000 0.000 0.233 122 S C 1.163 175.742 174.600 -0.034 0.000 1.006 122 S CA 0.726 58.905 58.200 -0.035 0.000 0.957 122 S CB -0.333 62.857 63.200 -0.017 0.000 0.773 122 S HN 0.688 nan 8.310 nan 0.000 0.507 123 E N 1.622 121.799 120.200 -0.037 0.000 2.107 123 E HA -0.092 4.258 4.350 0.000 0.000 0.191 123 E C 2.190 178.767 176.600 -0.039 0.000 0.982 123 E CA 1.140 57.521 56.400 -0.032 0.000 0.809 123 E CB -0.284 29.398 29.700 -0.031 0.000 0.756 123 E HN 0.739 nan 8.360 nan 0.000 0.459 124 Q N 0.291 120.058 119.800 -0.056 0.000 2.123 124 Q HA -0.078 4.263 4.340 0.000 0.000 0.199 124 Q C 2.035 177.996 176.000 -0.064 0.000 0.966 124 Q CA 0.695 56.460 55.803 -0.064 0.000 0.845 124 Q CB 0.046 28.731 28.738 -0.088 0.000 0.907 124 Q HN 0.292 nan 8.270 nan 0.000 0.439 125 L N 0.605 121.786 121.223 -0.070 0.000 2.046 125 L HA -0.190 4.151 4.340 0.000 0.000 0.208 125 L C 2.777 179.632 176.870 -0.024 0.000 1.077 125 L CA 1.778 56.586 54.840 -0.054 0.000 0.747 125 L CB -0.861 41.170 42.059 -0.047 0.000 0.896 125 L HN 0.460 nan 8.230 nan 0.000 0.432 126 T N -3.342 111.200 114.554 -0.020 0.000 2.803 126 T HA -0.177 4.173 4.350 0.000 0.000 0.269 126 T C 1.787 176.480 174.700 -0.011 0.000 1.052 126 T CA 1.302 63.396 62.100 -0.010 0.000 1.136 126 T CB -0.541 68.322 68.868 -0.009 0.000 0.864 126 T HN 0.424 nan 8.240 nan 0.000 0.467 127 S N 0.486 116.175 115.700 -0.018 0.000 2.701 127 S HA 0.405 4.875 4.470 0.000 0.000 0.220 127 S C 1.824 176.415 174.600 -0.015 0.000 0.954 127 S CA 0.344 58.534 58.200 -0.017 0.000 0.936 127 S CB -1.012 62.175 63.200 -0.021 0.000 0.777 127 S HN 1.366 nan 8.310 nan 0.000 0.518 128 G N -0.372 108.421 108.800 -0.012 0.000 2.162 128 G HA2 -0.104 3.857 3.960 0.000 0.000 0.260 128 G HA3 -0.104 3.857 3.960 0.000 0.000 0.260 128 G C 0.351 175.245 174.900 -0.011 0.000 0.976 128 G CA -0.065 45.032 45.100 -0.004 0.000 0.655 128 G HN 1.192 nan 8.290 nan 0.000 0.533 129 G N -1.353 107.428 108.800 -0.032 0.000 2.644 129 G HA2 0.942 4.903 3.960 0.000 0.000 0.307 129 G HA3 0.942 4.903 3.960 0.000 0.000 0.307 129 G C -0.504 174.338 174.900 -0.096 0.000 1.250 129 G CA -0.142 44.929 45.100 -0.049 0.000 0.996 129 G HN 1.715 nan 8.290 nan 0.000 0.489 130 A N 0.017 122.760 122.820 -0.128 0.000 2.497 130 A HA 0.659 4.980 4.320 0.000 0.000 0.280 130 A C -0.575 176.871 177.584 -0.231 0.000 1.065 130 A CA -0.443 51.443 52.037 -0.251 0.000 0.781 130 A CB 1.179 19.945 19.000 -0.390 0.000 1.289 130 A HN 0.808 nan 8.150 nan 0.000 0.415 131 S N 1.417 116.985 115.700 -0.221 0.000 2.594 131 S HA 0.453 4.923 4.470 0.000 0.000 0.322 131 S C -0.198 174.296 174.600 -0.177 0.000 1.085 131 S CA -0.482 57.609 58.200 -0.181 0.000 1.116 131 S CB 1.217 64.340 63.200 -0.129 0.000 0.979 131 S HN 1.502 nan 8.310 nan 0.000 0.465 132 V N 5.622 125.425 119.914 -0.184 0.000 2.432 132 V HA 0.755 4.875 4.120 0.000 0.000 0.275 132 V C -0.037 176.085 176.094 0.048 0.000 1.043 132 V CA -0.261 62.015 62.300 -0.040 0.000 0.925 132 V CB 1.143 32.986 31.823 0.033 0.000 0.985 132 V HN 0.623 nan 8.190 nan 0.000 0.466 133 V N 7.209 127.205 119.914 0.138 0.000 2.815 133 V HA 0.793 4.913 4.120 0.000 0.000 0.314 133 V C -0.596 175.590 176.094 0.152 0.000 1.064 133 V CA -0.312 62.043 62.300 0.092 0.000 0.952 133 V CB 1.671 33.365 31.823 -0.214 0.000 1.020 133 V HN 1.272 nan 8.190 nan 0.000 0.439 134 c N 6.662 125.286 118.600 0.039 0.000 2.432 134 c HA 0.754 5.324 4.570 0.000 0.000 0.334 134 c C -0.999 173.004 174.090 -0.144 0.000 1.155 134 c CA -0.720 55.579 56.329 -0.049 0.000 1.335 134 c CB -0.067 42.351 42.510 -0.154 0.000 1.964 134 c HN 0.785 nan 8.230 nan 0.000 0.444 135 F N 5.508 125.558 119.950 0.167 0.000 2.404 135 F HA 0.700 5.227 4.527 0.000 0.000 0.339 135 F C 0.081 175.907 175.800 0.044 0.000 1.105 135 F CA -0.870 57.195 58.000 0.108 0.000 1.087 135 F CB 1.296 40.393 39.000 0.162 0.000 1.143 135 F HN 0.321 nan 8.300 nan 0.000 0.491 136 L N 4.553 125.914 121.223 0.229 0.000 2.401 136 L HA 0.413 4.753 4.340 0.000 0.000 0.263 136 L C -0.804 176.236 176.870 0.283 0.000 1.004 136 L CA -0.374 54.541 54.840 0.126 0.000 0.881 136 L CB 0.582 42.599 42.059 -0.071 0.000 1.219 136 L HN 0.434 nan 8.230 nan 0.000 0.441 137 N N 1.721 120.563 118.700 0.236 0.000 2.430 137 N HA 0.404 5.145 4.740 0.000 0.000 0.298 137 N C -0.361 175.267 175.510 0.196 0.000 1.130 137 N CA -0.922 52.245 53.050 0.196 0.000 0.894 137 N CB 1.054 39.591 38.487 0.084 0.000 1.209 137 N HN 0.374 nan 8.380 nan 0.000 0.503 138 N N -0.376 118.372 118.700 0.079 0.000 2.641 138 N HA -0.203 4.537 4.740 0.000 0.000 0.267 138 N C -1.443 174.151 175.510 0.139 0.000 1.087 138 N CA 0.651 53.723 53.050 0.037 0.000 0.731 138 N CB -1.588 36.923 38.487 0.039 0.000 0.886 138 N HN 0.508 nan 8.380 nan 0.000 0.547 139 F N -1.958 118.051 119.950 0.099 0.000 2.593 139 F HA 0.836 5.363 4.527 0.000 0.000 0.320 139 F C -0.555 175.436 175.800 0.318 0.000 1.060 139 F CA -1.505 56.547 58.000 0.087 0.000 0.940 139 F CB 1.453 40.324 39.000 -0.215 0.000 1.268 139 F HN 0.030 nan 8.300 nan 0.000 0.475 140 Y N 2.152 122.738 120.300 0.476 0.000 2.470 140 Y HA 0.623 5.173 4.550 0.000 0.000 0.341 140 Y C -2.979 173.247 175.900 0.544 0.000 1.021 140 Y CA -2.465 55.915 58.100 0.467 0.000 1.025 140 Y CB 2.636 41.265 38.460 0.282 0.000 1.266 140 Y HN 0.446 nan 8.280 nan 0.000 0.448 141 P HA 0.093 nan 4.420 nan 0.000 0.286 141 P C -0.032 177.229 177.300 -0.065 0.000 1.293 141 P CA -0.272 62.414 63.100 -0.690 0.000 0.770 141 P CB 0.700 32.137 31.700 -0.438 0.000 1.206 142 K N 0.117 120.270 120.400 -0.410 0.000 2.504 142 K HA -0.039 4.282 4.320 0.000 0.000 0.195 142 K C -0.652 176.100 176.600 0.253 0.000 1.036 142 K CA 1.142 57.285 56.287 -0.240 0.000 0.984 142 K CB -0.681 31.217 32.500 -1.004 0.000 0.788 142 K HN 0.338 nan 8.250 nan 0.000 0.488 143 D N 1.889 122.357 120.400 0.114 0.000 2.358 143 D HA 0.141 4.781 4.640 0.000 0.000 0.258 143 D C -0.269 176.182 176.300 0.253 0.000 1.223 143 D CA 0.316 54.384 54.000 0.113 0.000 0.886 143 D CB 0.724 41.511 40.800 -0.022 0.000 1.120 143 D HN 0.241 nan 8.370 nan 0.000 0.482 144 I N 1.925 122.674 120.570 0.298 0.000 2.841 144 I HA 0.177 4.347 4.170 0.000 0.000 0.298 144 I C -1.634 174.584 176.117 0.167 0.000 1.304 144 I CA -0.791 60.620 61.300 0.186 0.000 1.019 144 I CB 2.724 40.648 38.000 -0.126 0.000 1.282 144 I HN 0.101 nan 8.210 nan 0.000 0.432 145 N N 4.830 123.565 118.700 0.058 0.000 2.399 145 N HA 0.608 5.349 4.740 0.000 0.000 0.280 145 N C -1.879 173.622 175.510 -0.015 0.000 1.008 145 N CA -0.347 52.736 53.050 0.053 0.000 0.894 145 N CB 1.896 40.404 38.487 0.034 0.000 1.273 145 N HN 0.252 nan 8.380 nan 0.000 0.486 146 V N 2.866 122.777 119.914 -0.004 0.000 2.417 146 V HA 0.531 4.651 4.120 0.000 0.000 0.291 146 V C -0.167 175.909 176.094 -0.030 0.000 1.024 146 V CA -0.636 61.617 62.300 -0.078 0.000 0.861 146 V CB 1.287 33.041 31.823 -0.114 0.000 0.985 146 V HN 0.625 nan 8.190 nan 0.000 0.436 147 K N 3.085 123.428 120.400 -0.095 0.000 2.422 147 K HA 0.595 4.916 4.320 0.000 0.000 0.251 147 K C -1.913 174.634 176.600 -0.088 0.000 0.933 147 K CA -0.404 55.873 56.287 -0.018 0.000 0.798 147 K CB 1.698 34.188 32.500 -0.017 0.000 1.238 147 K HN 0.559 nan 8.250 nan 0.000 0.428 148 W N 2.521 123.811 121.300 -0.016 0.000 2.627 148 W HA 0.539 5.199 4.660 0.000 0.000 0.339 148 W C -0.503 175.988 176.519 -0.046 0.000 1.058 148 W CA -0.433 56.900 57.345 -0.020 0.000 1.223 148 W CB 1.818 31.276 29.460 -0.003 0.000 1.389 148 W HN 0.226 nan 8.180 nan 0.000 0.541 149 K N 3.704 124.227 120.400 0.205 0.000 2.578 149 K HA 0.385 4.705 4.320 0.000 0.000 0.250 149 K C -1.239 175.336 176.600 -0.041 0.000 0.955 149 K CA -0.776 55.540 56.287 0.048 0.000 0.825 149 K CB 1.588 34.081 32.500 -0.011 0.000 1.151 149 K HN 0.162 nan 8.250 nan 0.000 0.432 150 I N 3.303 123.783 120.570 -0.150 0.000 2.312 150 I HA 0.142 4.312 4.170 0.000 0.000 0.290 150 I C -0.040 175.916 176.117 -0.268 0.000 1.008 150 I CA -0.308 60.765 61.300 -0.379 0.000 1.226 150 I CB 0.779 38.421 38.000 -0.596 0.000 1.371 150 I HN 0.733 nan 8.210 nan 0.000 0.468 151 D N 5.736 125.983 120.400 -0.256 0.000 2.708 151 D HA -0.197 4.443 4.640 0.000 0.000 0.236 151 D C 1.328 177.572 176.300 -0.094 0.000 1.146 151 D CA 1.444 55.358 54.000 -0.144 0.000 0.662 151 D CB -0.847 39.903 40.800 -0.083 0.000 1.059 151 D HN 1.120 nan 8.370 nan 0.000 0.428 152 G N -1.548 107.197 108.800 -0.091 0.000 2.336 152 G HA2 -0.330 3.630 3.960 0.000 0.000 0.233 152 G HA3 -0.330 3.630 3.960 0.000 0.000 0.233 152 G C 0.528 175.399 174.900 -0.048 0.000 1.053 152 G CA 0.484 45.548 45.100 -0.059 0.000 0.625 152 G HN 0.594 nan 8.290 nan 0.000 0.511 153 S N 1.069 116.737 115.700 -0.054 0.000 2.584 153 S HA 0.498 4.968 4.470 0.000 0.000 0.273 153 S C 0.272 174.853 174.600 -0.032 0.000 1.311 153 S CA -0.249 57.928 58.200 -0.039 0.000 1.034 153 S CB 1.985 65.162 63.200 -0.038 0.000 0.939 153 S HN 0.582 nan 8.310 nan 0.000 0.513 154 E N 0.605 120.799 120.200 -0.009 0.000 2.408 154 E HA 0.263 4.613 4.350 0.000 0.000 0.259 154 E C -0.122 176.485 176.600 0.012 0.000 1.110 154 E CA -0.206 56.204 56.400 0.017 0.000 0.929 154 E CB 0.484 30.198 29.700 0.022 0.000 0.971 154 E HN 0.419 nan 8.360 nan 0.000 0.438 155 R N 1.339 121.868 120.500 0.048 0.000 2.549 155 R HA 0.063 4.404 4.340 0.000 0.000 0.291 155 R C -0.685 175.642 176.300 0.046 0.000 1.164 155 R CA -0.181 55.930 56.100 0.019 0.000 0.973 155 R CB 0.655 30.941 30.300 -0.023 0.000 1.210 155 R HN 0.554 nan 8.270 nan 0.000 0.422 156 Q N 2.049 121.863 119.800 0.025 0.000 2.245 156 Q HA 0.195 4.535 4.340 0.000 0.000 0.236 156 Q C -0.420 175.580 176.000 0.000 0.000 0.842 156 Q CA 0.070 55.894 55.803 0.034 0.000 0.945 156 Q CB 0.294 29.061 28.738 0.050 0.000 1.122 156 Q HN 0.540 nan 8.270 nan 0.000 0.506 157 N N 0.566 119.256 118.700 -0.017 0.000 2.452 157 N HA 0.261 5.001 4.740 0.000 0.000 0.266 157 N C 0.198 175.675 175.510 -0.054 0.000 1.175 157 N CA 0.884 53.921 53.050 -0.023 0.000 0.945 157 N CB 0.174 38.651 38.487 -0.017 0.000 1.063 157 N HN 0.550 nan 8.380 nan 0.000 0.472 158 G N 1.864 110.634 108.800 -0.049 0.000 2.176 158 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 158 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 158 G C 0.084 174.917 174.900 -0.111 0.000 0.979 158 G CA 0.317 45.371 45.100 -0.076 0.000 0.641 158 G HN 0.815 nan 8.290 nan 0.000 0.530 159 V N -0.959 118.900 119.914 -0.091 0.000 2.509 159 V HA 0.843 4.963 4.120 0.000 0.000 0.284 159 V C 0.318 176.418 176.094 0.009 0.000 1.047 159 V CA -1.047 61.205 62.300 -0.080 0.000 0.952 159 V CB 1.759 33.565 31.823 -0.027 0.000 0.988 159 V HN 0.348 nan 8.190 nan 0.000 0.469 160 L N 4.771 126.009 121.223 0.026 0.000 2.404 160 L HA 0.591 4.931 4.340 0.000 0.000 0.272 160 L C -0.764 176.162 176.870 0.094 0.000 0.980 160 L CA -0.459 54.418 54.840 0.062 0.000 0.836 160 L CB 1.871 43.953 42.059 0.038 0.000 1.238 160 L HN 0.730 nan 8.230 nan 0.000 0.408 161 N N 1.499 120.276 118.700 0.128 0.000 2.456 161 N HA 0.524 5.265 4.740 0.000 0.000 0.296 161 N C -0.861 174.732 175.510 0.138 0.000 1.102 161 N CA -0.349 52.767 53.050 0.110 0.000 0.924 161 N CB 2.257 40.835 38.487 0.152 0.000 1.186 161 N HN 0.370 nan 8.380 nan 0.000 0.492 162 S N 0.366 116.083 115.700 0.029 0.000 2.541 162 S HA 0.686 5.156 4.470 0.000 0.000 0.280 162 S C -1.928 172.673 174.600 0.001 0.000 1.112 162 S CA -0.689 57.594 58.200 0.139 0.000 0.925 162 S CB 0.456 63.735 63.200 0.132 0.000 1.067 162 S HN 0.432 nan 8.310 nan 0.000 0.479 163 W N 2.080 123.454 121.300 0.124 0.000 2.702 163 W HA 0.502 5.163 4.660 0.001 0.000 0.331 163 W C 0.318 176.909 176.519 0.119 0.000 1.049 163 W CA -0.623 56.804 57.345 0.137 0.000 1.230 163 W CB 1.288 30.822 29.460 0.124 0.000 1.408 163 W HN 0.677 nan 8.180 nan 0.000 0.492 164 T N -1.232 113.513 114.554 0.318 0.000 2.922 164 T HA 0.439 4.789 4.350 0.000 0.000 0.285 164 T C -0.069 174.782 174.700 0.253 0.000 1.005 164 T CA -0.736 61.490 62.100 0.209 0.000 1.061 164 T CB 1.280 70.214 68.868 0.111 0.000 1.007 164 T HN 0.304 nan 8.240 nan 0.000 0.502 165 D N 0.532 121.033 120.400 0.168 0.000 2.372 165 D HA 0.181 4.821 4.640 0.000 0.000 0.243 165 D C 0.372 176.703 176.300 0.052 0.000 1.297 165 D CA -0.279 53.818 54.000 0.161 0.000 0.958 165 D CB 0.338 41.195 40.800 0.094 0.000 1.114 165 D HN 0.709 nan 8.370 nan 0.000 0.496 166 Q N 0.667 120.437 119.800 -0.049 0.000 2.337 166 Q HA -0.015 4.325 4.340 0.000 0.000 0.270 166 Q C -0.771 175.093 176.000 -0.228 0.000 1.002 166 Q CA -0.331 55.212 55.803 -0.434 0.000 0.888 166 Q CB 0.716 29.227 28.738 -0.379 0.000 1.222 166 Q HN 0.309 nan 8.270 nan 0.000 0.400 167 D N 1.472 121.715 120.400 -0.262 0.000 2.348 167 D HA -0.008 4.633 4.640 0.000 0.000 0.253 167 D C 0.410 176.648 176.300 -0.105 0.000 1.161 167 D CA 0.110 54.025 54.000 -0.142 0.000 0.876 167 D CB 1.084 41.804 40.800 -0.133 0.000 1.160 167 D HN 0.639 nan 8.370 nan 0.000 0.459 168 S N 3.367 119.031 115.700 -0.060 0.000 2.603 168 S HA -0.030 4.440 4.470 0.000 0.000 0.229 168 S C 1.290 175.868 174.600 -0.036 0.000 0.972 168 S CA 0.324 58.502 58.200 -0.036 0.000 0.935 168 S CB 0.382 63.574 63.200 -0.013 0.000 0.769 168 S HN 0.334 nan 8.310 nan 0.000 0.536 169 K N 2.018 122.390 120.400 -0.047 0.000 2.167 169 K HA 0.064 4.384 4.320 0.000 0.000 0.214 169 K C 1.296 177.868 176.600 -0.048 0.000 1.024 169 K CA 1.479 57.742 56.287 -0.040 0.000 0.951 169 K CB -0.597 31.881 32.500 -0.037 0.000 0.907 169 K HN 0.551 nan 8.250 nan 0.000 0.459 170 D N -0.436 119.930 120.400 -0.058 0.000 2.339 170 D HA 0.049 4.689 4.640 0.000 0.000 0.217 170 D C -0.108 176.144 176.300 -0.081 0.000 1.050 170 D CA 0.122 54.087 54.000 -0.058 0.000 0.856 170 D CB 0.284 41.058 40.800 -0.043 0.000 0.922 170 D HN -0.006 nan 8.370 nan 0.000 0.518 171 S N -0.980 114.657 115.700 -0.105 0.000 3.586 171 S HA -0.171 4.299 4.470 0.000 0.000 0.309 171 S C 0.555 175.058 174.600 -0.162 0.000 1.195 171 S CA 0.972 59.089 58.200 -0.137 0.000 0.895 171 S CB -2.560 60.570 63.200 -0.117 0.000 0.983 171 S HN 0.828 nan 8.310 nan 0.000 0.563 172 T N -1.522 112.919 114.554 -0.189 0.000 2.893 172 T HA 0.785 5.136 4.350 0.000 0.000 0.279 172 T C -0.328 174.071 174.700 -0.500 0.000 0.991 172 T CA -0.624 61.371 62.100 -0.174 0.000 0.950 172 T CB 0.986 69.813 68.868 -0.068 0.000 1.223 172 T HN 0.180 nan 8.240 nan 0.000 0.585 173 Y N -1.021 119.068 120.300 -0.352 0.000 2.570 173 Y HA 0.675 5.225 4.550 0.000 0.000 0.345 173 Y C 0.297 175.718 175.900 -0.799 0.000 1.014 173 Y CA -0.839 56.943 58.100 -0.531 0.000 1.063 173 Y CB 2.752 40.841 38.460 -0.618 0.000 1.272 173 Y HN 0.801 nan 8.280 nan 0.000 0.477 174 S N 2.535 118.110 115.700 -0.209 0.000 2.627 174 S HA 0.758 5.229 4.470 0.000 0.000 0.283 174 S C -1.448 173.224 174.600 0.121 0.000 1.127 174 S CA -0.923 57.276 58.200 -0.001 0.000 0.863 174 S CB 2.234 65.444 63.200 0.016 0.000 1.121 174 S HN 0.645 nan 8.310 nan 0.000 0.479 175 M N 2.375 122.068 119.600 0.155 0.000 2.414 175 M HA 0.447 4.927 4.480 0.000 0.000 0.287 175 M C -1.776 174.538 176.300 0.023 0.000 1.181 175 M CA -0.341 54.906 55.300 -0.088 0.000 0.933 175 M CB 1.918 34.219 32.600 -0.498 0.000 1.732 175 M HN 0.802 nan 8.290 nan 0.000 0.486 176 S N 2.253 117.968 115.700 0.025 0.000 2.532 176 S HA 0.793 5.264 4.470 0.000 0.000 0.301 176 S C -0.944 173.664 174.600 0.014 0.000 1.083 176 S CA -0.613 57.657 58.200 0.116 0.000 1.025 176 S CB 2.031 65.398 63.200 0.277 0.000 1.056 176 S HN 0.698 nan 8.310 nan 0.000 0.494 177 S N 1.482 117.210 115.700 0.046 0.000 2.647 177 S HA 0.658 5.128 4.470 0.000 0.000 0.300 177 S C -1.095 173.658 174.600 0.254 0.000 1.129 177 S CA -0.456 57.851 58.200 0.179 0.000 1.029 177 S CB 1.076 64.433 63.200 0.263 0.000 1.007 177 S HN 0.826 nan 8.310 nan 0.000 0.484 178 T N 5.128 119.762 114.554 0.133 0.000 2.786 178 T HA 0.462 4.812 4.350 0.000 0.000 0.283 178 T C -0.963 173.632 174.700 -0.175 0.000 0.992 178 T CA -0.431 61.670 62.100 0.003 0.000 0.954 178 T CB 1.095 69.942 68.868 -0.034 0.000 0.934 178 T HN 0.520 nan 8.240 nan 0.000 0.440 179 L N 4.161 125.120 121.223 -0.440 0.000 2.265 179 L HA 0.551 4.891 4.340 0.000 0.000 0.289 179 L C -0.299 176.368 176.870 -0.338 0.000 1.033 179 L CA 0.110 54.580 54.840 -0.616 0.000 0.814 179 L CB 0.818 42.137 42.059 -1.233 0.000 1.203 179 L HN 0.586 nan 8.230 nan 0.000 0.423 180 T N 6.683 121.108 114.554 -0.216 0.000 2.758 180 T HA 0.665 5.015 4.350 0.000 0.000 0.285 180 T C -0.175 174.468 174.700 -0.095 0.000 0.981 180 T CA -0.288 61.728 62.100 -0.139 0.000 0.965 180 T CB 0.703 69.514 68.868 -0.095 0.000 0.927 180 T HN 0.451 nan 8.240 nan 0.000 0.448 181 L N 1.911 123.097 121.223 -0.062 0.000 2.283 181 L HA 0.690 5.030 4.340 0.000 0.000 0.259 181 L C 0.945 177.826 176.870 0.019 0.000 1.027 181 L CA -1.369 53.477 54.840 0.010 0.000 0.828 181 L CB 1.766 43.886 42.059 0.102 0.000 1.380 181 L HN 0.612 nan 8.230 nan 0.000 0.425 182 T N -2.965 111.621 114.554 0.053 0.000 2.849 182 T HA 0.165 4.515 4.350 0.000 0.000 0.284 182 T C 0.812 175.561 174.700 0.082 0.000 1.004 182 T CA -0.489 61.638 62.100 0.045 0.000 1.021 182 T CB 1.481 70.376 68.868 0.046 0.000 1.013 182 T HN 0.655 nan 8.240 nan 0.000 0.527 183 K N 0.876 121.312 120.400 0.060 0.000 2.044 183 K HA -0.204 4.116 4.320 0.000 0.000 0.210 183 K C 1.663 178.355 176.600 0.153 0.000 1.049 183 K CA 2.238 58.580 56.287 0.091 0.000 0.927 183 K CB -0.696 31.837 32.500 0.054 0.000 0.713 183 K HN 0.679 nan 8.250 nan 0.000 0.443 184 D N 0.039 120.502 120.400 0.104 0.000 2.097 184 D HA -0.164 4.476 4.640 0.000 0.000 0.195 184 D C 1.902 178.267 176.300 0.108 0.000 0.989 184 D CA 1.438 55.491 54.000 0.088 0.000 0.827 184 D CB -0.289 40.541 40.800 0.051 0.000 0.966 184 D HN 0.391 nan 8.370 nan 0.000 0.456 185 E N 0.215 120.495 120.200 0.133 0.000 2.085 185 E HA -0.229 4.121 4.350 0.000 0.000 0.194 185 E C 2.077 178.861 176.600 0.307 0.000 0.994 185 E CA 0.939 57.448 56.400 0.181 0.000 0.801 185 E CB -0.539 29.268 29.700 0.178 0.000 0.743 185 E HN 0.366 nan 8.360 nan 0.000 0.453 186 Y N 1.563 121.977 120.300 0.190 0.000 2.128 186 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 186 Y C 1.540 177.610 175.900 0.283 0.000 1.154 186 Y CA 2.229 60.487 58.100 0.262 0.000 1.149 186 Y CB -0.104 38.416 38.460 0.099 0.000 0.976 186 Y HN 0.129 nan 8.280 nan 0.000 0.505 187 E N 0.015 120.277 120.200 0.103 0.000 2.516 187 E HA -0.111 4.239 4.350 0.000 0.000 0.199 187 E C 1.368 177.918 176.600 -0.084 0.000 1.069 187 E CA 0.166 56.552 56.400 -0.022 0.000 0.876 187 E CB -0.113 29.626 29.700 0.066 0.000 0.843 187 E HN 0.393 nan 8.360 nan 0.000 0.530 188 R N 0.946 121.363 120.500 -0.138 0.000 2.515 188 R HA 0.066 4.406 4.340 0.000 0.000 0.294 188 R C -0.354 175.467 176.300 -0.799 0.000 1.021 188 R CA 0.149 56.018 56.100 -0.384 0.000 1.081 188 R CB 0.154 30.215 30.300 -0.398 0.000 1.263 188 R HN 0.139 nan 8.270 nan 0.000 0.557 189 H N -2.590 116.408 119.070 -0.121 0.000 2.981 189 H HA 0.144 4.701 4.556 0.001 0.000 0.327 189 H C -0.374 174.825 175.328 -0.215 0.000 1.342 189 H CA -0.775 55.147 56.048 -0.211 0.000 1.123 189 H CB 1.352 30.894 29.762 -0.367 0.000 1.851 189 H HN -0.062 nan 8.280 nan 0.000 0.531 190 N N -0.202 118.422 118.700 -0.127 0.000 2.905 190 N HA -0.043 4.698 4.740 0.000 0.000 0.237 190 N C 0.300 175.705 175.510 -0.175 0.000 1.017 190 N CA 0.232 53.225 53.050 -0.096 0.000 1.127 190 N CB 0.820 39.270 38.487 -0.061 0.000 1.608 190 N HN 0.352 nan 8.380 nan 0.000 0.522 191 S N 0.153 115.702 115.700 -0.251 0.000 2.528 191 S HA 0.239 4.710 4.470 0.000 0.000 0.277 191 S C -1.339 172.950 174.600 -0.517 0.000 1.297 191 S CA -0.178 57.859 58.200 -0.273 0.000 1.052 191 S CB -0.204 62.891 63.200 -0.175 0.000 0.917 191 S HN 0.203 nan 8.310 nan 0.000 0.492 192 Y N 2.728 122.801 120.300 -0.378 0.000 2.332 192 Y HA 0.331 4.881 4.550 0.000 0.000 0.326 192 Y C 0.354 176.145 175.900 -0.182 0.000 0.978 192 Y CA -0.631 57.287 58.100 -0.303 0.000 1.205 192 Y CB 1.985 40.087 38.460 -0.596 0.000 1.131 192 Y HN 0.503 nan 8.280 nan 0.000 0.462 193 T N 2.622 117.210 114.554 0.056 0.000 2.807 193 T HA 0.259 4.609 4.350 0.000 0.000 0.279 193 T C -1.056 173.540 174.700 -0.173 0.000 0.993 193 T CA -0.507 61.570 62.100 -0.039 0.000 0.970 193 T CB 0.958 69.785 68.868 -0.068 0.000 0.950 193 T HN 0.697 nan 8.240 nan 0.000 0.441 194 c N 4.838 123.205 118.600 -0.388 0.000 2.239 194 c HA 0.555 5.125 4.570 0.000 0.000 0.323 194 c C 0.187 174.017 174.090 -0.433 0.000 1.205 194 c CA -0.588 55.269 56.329 -0.787 0.000 1.584 194 c CB -1.283 40.686 42.510 -0.902 0.000 2.201 194 c HN 0.991 nan 8.230 nan 0.000 0.475 195 E N 4.612 124.593 120.200 -0.366 0.000 2.145 195 E HA 0.673 5.023 4.350 0.000 0.000 0.270 195 E C -0.592 175.886 176.600 -0.203 0.000 0.906 195 E CA -0.270 55.998 56.400 -0.220 0.000 0.761 195 E CB 1.574 31.188 29.700 -0.143 0.000 1.116 195 E HN 0.874 nan 8.360 nan 0.000 0.408 196 A N 3.324 126.040 122.820 -0.173 0.000 2.330 196 A HA 0.686 5.006 4.320 0.000 0.000 0.329 196 A C -0.666 176.862 177.584 -0.094 0.000 1.135 196 A CA -0.590 51.354 52.037 -0.155 0.000 0.817 196 A CB 1.937 20.814 19.000 -0.205 0.000 1.269 196 A HN 0.574 nan 8.150 nan 0.000 0.469 197 T N 1.376 115.891 114.554 -0.065 0.000 2.965 197 T HA 0.508 4.858 4.350 0.000 0.000 0.306 197 T C -1.220 173.499 174.700 0.031 0.000 0.991 197 T CA -0.052 62.036 62.100 -0.018 0.000 1.001 197 T CB 0.405 69.263 68.868 -0.018 0.000 0.984 197 T HN 0.755 nan 8.240 nan 0.000 0.446 198 H N 1.284 120.302 119.070 -0.085 0.000 2.747 198 H HA 0.467 5.024 4.556 0.001 0.000 0.371 198 H C 1.045 176.358 175.328 -0.025 0.000 1.161 198 H CA -1.023 54.980 56.048 -0.075 0.000 1.167 198 H CB 1.780 31.472 29.762 -0.115 0.000 1.732 198 H HN 0.461 nan 8.280 nan 0.000 0.544 199 K N 0.707 120.824 120.400 -0.472 0.000 2.360 199 K HA -0.122 4.198 4.320 0.000 0.000 0.201 199 K C 0.911 177.440 176.600 -0.119 0.000 1.046 199 K CA 2.117 58.239 56.287 -0.274 0.000 0.940 199 K CB -0.137 32.176 32.500 -0.312 0.000 0.748 199 K HN 0.641 nan 8.250 nan 0.000 0.465 200 T N -2.589 111.950 114.554 -0.026 0.000 3.148 200 T HA 0.160 4.510 4.350 0.000 0.000 0.253 200 T C 0.076 174.823 174.700 0.079 0.000 1.134 200 T CA -0.296 61.866 62.100 0.105 0.000 1.051 200 T CB 0.007 69.031 68.868 0.260 0.000 0.959 200 T HN 0.048 nan 8.240 nan 0.000 0.525 201 S N 0.693 116.425 115.700 0.053 0.000 2.548 201 S HA 0.424 4.895 4.470 0.000 0.000 0.276 201 S C 1.058 175.666 174.600 0.014 0.000 1.129 201 S CA -0.515 57.706 58.200 0.035 0.000 0.931 201 S CB 2.028 65.250 63.200 0.036 0.000 1.068 201 S HN 0.446 nan 8.310 nan 0.000 0.480 202 T N -0.482 114.077 114.554 0.009 0.000 2.812 202 T HA -0.001 4.349 4.350 0.000 0.000 0.264 202 T C 1.062 175.761 174.700 -0.002 0.000 1.042 202 T CA 1.021 63.122 62.100 0.001 0.000 1.140 202 T CB -0.369 68.500 68.868 0.001 0.000 0.870 202 T HN 0.679 nan 8.240 nan 0.000 0.445 203 S N 1.929 117.628 115.700 -0.002 0.000 2.687 203 S HA 0.632 5.103 4.470 0.000 0.000 0.283 203 S C -3.066 171.528 174.600 -0.011 0.000 1.170 203 S CA -1.671 56.524 58.200 -0.008 0.000 1.008 203 S CB 0.987 64.182 63.200 -0.008 0.000 1.026 203 S HN 0.096 nan 8.310 nan 0.000 0.541 204 P HA 0.324 nan 4.420 nan 0.000 0.276 204 P C -0.771 176.506 177.300 -0.039 0.000 1.230 204 P CA -0.299 62.782 63.100 -0.032 0.000 0.776 204 P CB 0.268 31.945 31.700 -0.040 0.000 0.888 205 I N 2.862 123.402 120.570 -0.051 0.000 2.441 205 I HA 0.292 4.463 4.170 0.000 0.000 0.287 205 I C 0.371 176.437 176.117 -0.084 0.000 1.049 205 I CA -0.320 60.944 61.300 -0.060 0.000 1.381 205 I CB 0.955 38.914 38.000 -0.069 0.000 1.409 205 I HN 0.113 nan 8.210 nan 0.000 0.523 206 V N 7.125 126.994 119.914 -0.074 0.000 2.760 206 V HA 0.575 4.695 4.120 0.000 0.000 0.309 206 V C -1.139 174.909 176.094 -0.077 0.000 1.077 206 V CA -0.513 61.733 62.300 -0.090 0.000 0.910 206 V CB 2.123 33.900 31.823 -0.076 0.000 1.008 206 V HN 0.615 nan 8.190 nan 0.000 0.424 207 K N 3.708 124.051 120.400 -0.096 0.000 2.378 207 K HA 0.819 5.139 4.320 0.000 0.000 0.252 207 K C -1.055 175.522 176.600 -0.038 0.000 0.931 207 K CA -0.404 55.846 56.287 -0.062 0.000 0.794 207 K CB 2.230 34.684 32.500 -0.077 0.000 1.181 207 K HN 0.927 nan 8.250 nan 0.000 0.425 208 S N 1.271 116.987 115.700 0.026 0.000 2.671 208 S HA 0.780 5.250 4.470 0.000 0.000 0.277 208 S C -1.328 173.390 174.600 0.196 0.000 1.165 208 S CA -0.914 57.322 58.200 0.060 0.000 0.822 208 S CB 1.419 64.615 63.200 -0.007 0.000 1.150 208 S HN 0.549 nan 8.310 nan 0.000 0.479 209 F N -0.652 119.355 119.950 0.096 0.000 2.703 209 F HA 0.693 5.221 4.527 0.000 0.000 0.308 209 F C -1.793 174.103 175.800 0.160 0.000 1.126 209 F CA -0.855 57.205 58.000 0.100 0.000 0.959 209 F CB 0.627 39.678 39.000 0.086 0.000 1.297 209 F HN 0.595 nan 8.300 nan 0.000 0.441 210 N N 1.419 120.303 118.700 0.307 0.000 2.328 210 N HA 0.650 5.391 4.740 0.000 0.000 0.299 210 N C -1.176 174.544 175.510 0.350 0.000 1.179 210 N CA -1.298 51.865 53.050 0.187 0.000 0.793 210 N CB 2.236 40.781 38.487 0.096 0.000 1.366 210 N HN 0.521 nan 8.380 nan 0.000 0.493 211 R N 0.000 120.651 120.500 0.252 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.241 56.100 0.235 0.000 0.921 211 R CB 0.000 30.382 30.300 0.136 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535