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 1fj1_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSATLGGKVT ITcKASQDIN KYIAWYQHKP GKGPRLLIHY DATA SEQUENCE TSTLQPGNPS RFSGSGSGRD YSFSISNLEA EDIAIYYcLQ YDNLQRTFGG DATA SEQUENCE GTKVEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 I N 1.269 121.833 120.570 -0.010 0.000 2.496 2 I HA 0.076 4.246 4.170 0.000 0.000 0.285 2 I C 0.748 176.861 176.117 -0.005 0.000 1.080 2 I CA 0.140 61.435 61.300 -0.009 0.000 1.404 2 I CB 0.663 38.651 38.000 -0.020 0.000 1.403 2 I HN 0.121 nan 8.210 nan 0.000 0.539 3 Q N 6.546 126.350 119.800 0.007 0.000 2.235 3 Q HA 0.420 4.760 4.340 0.000 0.000 0.250 3 Q C -1.162 174.850 176.000 0.020 0.000 0.909 3 Q CA -0.770 55.044 55.803 0.017 0.000 0.910 3 Q CB 1.269 30.022 28.738 0.026 0.000 1.223 3 Q HN 0.472 nan 8.270 nan 0.000 0.432 4 M N 3.205 122.821 119.600 0.028 0.000 2.046 4 M HA 0.186 4.666 4.480 0.000 0.000 0.309 4 M C -0.575 175.763 176.300 0.064 0.000 0.935 4 M CA -0.414 54.905 55.300 0.032 0.000 0.915 4 M CB 0.986 33.585 32.600 -0.002 0.000 1.474 4 M HN 0.604 nan 8.290 nan 0.000 0.415 5 T N 2.537 117.136 114.554 0.076 0.000 2.753 5 T HA 0.456 4.806 4.350 0.000 0.000 0.297 5 T C -0.431 174.339 174.700 0.118 0.000 0.981 5 T CA -0.413 61.740 62.100 0.088 0.000 0.956 5 T CB 1.058 69.969 68.868 0.073 0.000 0.936 5 T HN 0.745 nan 8.240 nan 0.000 0.463 6 Q N 3.573 123.455 119.800 0.136 0.000 2.245 6 Q HA 0.641 4.981 4.340 0.000 0.000 0.256 6 Q C -0.969 175.130 176.000 0.165 0.000 0.942 6 Q CA -0.665 55.251 55.803 0.187 0.000 0.896 6 Q CB 1.166 30.032 28.738 0.214 0.000 1.272 6 Q HN 0.911 nan 8.270 nan 0.000 0.442 7 S N 2.884 118.692 115.700 0.181 0.000 2.547 7 S HA 0.650 5.120 4.470 0.000 0.000 0.270 7 S C -2.913 171.761 174.600 0.123 0.000 1.150 7 S CA -1.186 57.093 58.200 0.132 0.000 0.850 7 S CB 1.836 65.097 63.200 0.101 0.000 1.118 7 S HN 0.588 nan 8.310 nan 0.000 0.461 8 P HA 0.265 nan 4.420 nan 0.000 0.277 8 P C 0.738 178.088 177.300 0.084 0.000 1.276 8 P CA -0.422 62.724 63.100 0.076 0.000 0.788 8 P CB 0.627 32.361 31.700 0.057 0.000 1.114 9 S N -2.268 113.473 115.700 0.069 0.000 2.558 9 S HA 0.156 4.626 4.470 0.000 0.000 0.217 9 S C 0.729 175.362 174.600 0.056 0.000 0.975 9 S CA 0.044 58.282 58.200 0.064 0.000 0.912 9 S CB -0.345 62.888 63.200 0.056 0.000 0.776 9 S HN 0.511 nan 8.310 nan 0.000 0.526 10 S N -0.360 115.374 115.700 0.057 0.000 2.542 10 S HA 0.688 5.158 4.470 0.000 0.000 0.276 10 S C -1.681 172.953 174.600 0.057 0.000 1.148 10 S CA -0.797 57.437 58.200 0.058 0.000 0.886 10 S CB 1.126 64.355 63.200 0.048 0.000 1.109 10 S HN 0.393 nan 8.310 nan 0.000 0.458 11 L N 2.176 123.437 121.223 0.063 0.000 2.388 11 L HA 0.736 5.076 4.340 0.000 0.000 0.264 11 L C -0.537 176.373 176.870 0.068 0.000 0.998 11 L CA -0.616 54.256 54.840 0.054 0.000 0.817 11 L CB 2.388 44.470 42.059 0.039 0.000 1.338 11 L HN 0.602 nan 8.230 nan 0.000 0.414 12 S N 1.470 117.208 115.700 0.063 0.000 2.746 12 S HA 0.826 5.296 4.470 0.000 0.000 0.273 12 S C -0.908 173.728 174.600 0.060 0.000 1.172 12 S CA -0.309 57.942 58.200 0.085 0.000 1.116 12 S CB 1.018 64.283 63.200 0.108 0.000 1.057 12 S HN 0.679 nan 8.310 nan 0.000 0.483 13 A N 2.850 125.696 122.820 0.042 0.000 2.386 13 A HA 0.900 5.220 4.320 0.000 0.000 0.308 13 A C 0.177 177.761 177.584 -0.000 0.000 1.128 13 A CA -0.768 51.277 52.037 0.014 0.000 0.789 13 A CB 1.080 20.074 19.000 -0.011 0.000 1.325 13 A HN 0.764 nan 8.150 nan 0.000 0.437 14 T N -0.134 114.411 114.554 -0.015 0.000 2.913 14 T HA 0.578 4.928 4.350 0.000 0.000 0.287 14 T C 0.266 174.940 174.700 -0.043 0.000 1.008 14 T CA -0.611 61.469 62.100 -0.032 0.000 1.067 14 T CB 0.216 69.067 68.868 -0.029 0.000 0.996 14 T HN 0.482 nan 8.240 nan 0.000 0.513 15 L N 1.984 123.176 121.223 -0.052 0.000 2.506 15 L HA 0.318 4.659 4.340 0.000 0.000 0.281 15 L C 1.861 178.700 176.870 -0.053 0.000 1.228 15 L CA 0.903 55.711 54.840 -0.053 0.000 0.850 15 L CB -0.407 41.619 42.059 -0.055 0.000 1.110 15 L HN 1.213 nan 8.230 nan 0.000 0.496 16 G N 1.780 110.544 108.800 -0.060 0.000 2.205 16 G HA2 -0.226 3.734 3.960 0.000 0.000 0.261 16 G HA3 -0.226 3.734 3.960 0.000 0.000 0.261 16 G C 0.533 175.391 174.900 -0.069 0.000 0.980 16 G CA 0.022 45.084 45.100 -0.064 0.000 0.632 16 G HN 1.050 nan 8.290 nan 0.000 0.533 17 G N -0.522 108.238 108.800 -0.066 0.000 2.547 17 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 17 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 17 G C -0.234 174.611 174.900 -0.092 0.000 1.211 17 G CA 0.115 45.174 45.100 -0.069 0.000 0.950 17 G HN 0.491 nan 8.290 nan 0.000 0.504 18 K N -0.772 119.572 120.400 -0.094 0.000 2.182 18 K HA 0.541 4.862 4.320 0.000 0.000 0.262 18 K C -0.486 176.043 176.600 -0.118 0.000 0.957 18 K CA -0.654 55.559 56.287 -0.123 0.000 0.842 18 K CB 1.614 34.042 32.500 -0.120 0.000 1.099 18 K HN 0.394 nan 8.250 nan 0.000 0.438 19 V N 0.078 119.899 119.914 -0.154 0.000 2.628 19 V HA 0.643 4.763 4.120 0.000 0.000 0.306 19 V C -0.694 175.287 176.094 -0.189 0.000 1.045 19 V CA -0.586 61.629 62.300 -0.141 0.000 0.905 19 V CB 1.700 33.444 31.823 -0.130 0.000 0.997 19 V HN 0.735 nan 8.190 nan 0.000 0.436 20 T N 5.393 119.867 114.554 -0.134 0.000 2.848 20 T HA 0.708 5.058 4.350 0.000 0.000 0.285 20 T C -0.442 174.217 174.700 -0.068 0.000 0.995 20 T CA -0.168 61.847 62.100 -0.140 0.000 0.970 20 T CB 1.286 70.093 68.868 -0.102 0.000 0.976 20 T HN 0.665 nan 8.240 nan 0.000 0.441 21 I N 2.991 123.525 120.570 -0.059 0.000 2.493 21 I HA 0.554 4.724 4.170 0.000 0.000 0.298 21 I C 0.595 176.773 176.117 0.102 0.000 0.998 21 I CA -0.841 60.490 61.300 0.051 0.000 1.137 21 I CB 2.211 40.277 38.000 0.110 0.000 1.310 21 I HN 0.669 nan 8.210 nan 0.000 0.445 22 T N 1.252 115.933 114.554 0.212 0.000 2.924 22 T HA 0.604 4.954 4.350 0.000 0.000 0.291 22 T C -0.900 174.054 174.700 0.424 0.000 1.045 22 T CA -0.766 61.511 62.100 0.294 0.000 1.015 22 T CB 1.906 70.881 68.868 0.177 0.000 1.103 22 T HN 0.685 nan 8.240 nan 0.000 0.496 23 c N 1.776 120.652 118.600 0.460 0.000 2.535 23 c HA 0.788 5.359 4.570 0.000 0.000 0.319 23 c C -0.912 173.340 174.090 0.269 0.000 1.171 23 c CA -0.653 55.883 56.329 0.345 0.000 1.394 23 c CB 0.659 43.334 42.510 0.275 0.000 1.990 23 c HN 1.177 nan 8.230 nan 0.000 0.466 24 K N 4.071 124.577 120.400 0.177 0.000 2.413 24 K HA 0.771 5.091 4.320 0.000 0.000 0.257 24 K C -0.362 176.303 176.600 0.110 0.000 0.946 24 K CA -0.157 56.213 56.287 0.138 0.000 0.823 24 K CB 1.512 34.068 32.500 0.094 0.000 1.109 24 K HN 0.877 nan 8.250 nan 0.000 0.427 25 A N 1.877 124.769 122.820 0.119 0.000 2.282 25 A HA 0.285 4.605 4.320 0.000 0.000 0.319 25 A C 0.669 178.285 177.584 0.053 0.000 1.121 25 A CA -0.438 51.644 52.037 0.076 0.000 0.836 25 A CB 0.841 19.891 19.000 0.083 0.000 1.146 25 A HN 0.870 nan 8.150 nan 0.000 0.494 26 S N -0.254 115.466 115.700 0.034 0.000 2.607 26 S HA 0.170 4.640 4.470 0.000 0.000 0.224 26 S C 0.407 175.020 174.600 0.022 0.000 0.969 26 S CA 0.625 58.841 58.200 0.026 0.000 0.927 26 S CB -0.714 62.498 63.200 0.020 0.000 0.772 26 S HN 0.962 nan 8.310 nan 0.000 0.533 27 Q N -0.947 118.869 119.800 0.027 0.000 2.756 27 Q HA 0.342 4.682 4.340 0.000 0.000 0.295 27 Q C -2.322 173.697 176.000 0.032 0.000 0.903 27 Q CA -1.102 54.714 55.803 0.022 0.000 0.768 27 Q CB 0.050 28.797 28.738 0.014 0.000 1.472 27 Q HN -0.040 nan 8.270 nan 0.000 0.416 28 D N 1.746 122.160 120.400 0.023 0.000 2.493 28 D HA 0.146 4.786 4.640 0.000 0.000 0.240 28 D C 0.584 176.900 176.300 0.027 0.000 1.142 28 D CA 0.526 54.543 54.000 0.028 0.000 0.872 28 D CB 0.645 41.450 40.800 0.008 0.000 1.173 28 D HN 0.562 nan 8.370 nan 0.000 0.467 29 I N -1.433 119.162 120.570 0.041 0.000 3.947 29 I HA 0.144 4.314 4.170 0.000 0.000 0.327 29 I C -0.180 175.864 176.117 -0.121 0.000 1.519 29 I CA -0.598 60.687 61.300 -0.024 0.000 1.122 29 I CB -0.091 37.864 38.000 -0.076 0.000 1.146 29 I HN 0.054 nan 8.210 nan 0.000 0.442 30 N N 3.477 122.111 118.700 -0.110 0.000 2.707 30 N HA -0.240 4.500 4.740 0.000 0.000 0.253 30 N C 0.110 175.299 175.510 -0.535 0.000 0.998 30 N CA 1.262 54.154 53.050 -0.264 0.000 0.751 30 N CB -0.935 37.375 38.487 -0.296 0.000 0.920 30 N HN 0.689 nan 8.380 nan 0.000 0.539 31 K N -2.700 117.518 120.400 -0.303 0.000 3.407 31 K HA -0.244 4.076 4.320 0.000 0.000 0.312 31 K C -0.816 175.460 176.600 -0.540 0.000 1.302 31 K CA 1.183 57.206 56.287 -0.441 0.000 0.931 31 K CB -1.213 30.870 32.500 -0.694 0.000 1.257 31 K HN 0.339 nan 8.250 nan 0.000 0.454 32 Y N 0.844 120.887 120.300 -0.428 0.000 2.767 32 Y HA 0.290 4.840 4.550 0.000 0.000 0.354 32 Y C 0.322 175.640 175.900 -0.971 0.000 1.292 32 Y CA -0.825 56.771 58.100 -0.841 0.000 1.749 32 Y CB -0.192 37.605 38.460 -1.106 0.000 1.841 32 Y HN -0.002 nan 8.280 nan 0.000 0.454 33 I N 0.321 120.644 120.570 -0.412 0.000 2.740 33 I HA 0.874 5.044 4.170 0.000 0.000 0.303 33 I C -0.112 176.030 176.117 0.042 0.000 1.044 33 I CA -1.603 59.492 61.300 -0.343 0.000 1.064 33 I CB 1.868 39.488 38.000 -0.633 0.000 1.249 33 I HN 0.179 nan 8.210 nan 0.000 0.433 34 A N 2.914 125.715 122.820 -0.031 0.000 2.475 34 A HA 0.868 5.188 4.320 0.000 0.000 0.301 34 A C -2.177 175.277 177.584 -0.217 0.000 1.059 34 A CA -0.507 51.557 52.037 0.045 0.000 0.710 34 A CB 0.912 20.005 19.000 0.155 0.000 1.288 34 A HN 0.651 nan 8.150 nan 0.000 0.408 35 W N 0.277 121.460 121.300 -0.194 0.000 2.702 35 W HA 0.686 5.346 4.660 0.000 0.000 0.331 35 W C -1.170 175.070 176.519 -0.465 0.000 1.049 35 W CA -0.041 57.143 57.345 -0.268 0.000 1.230 35 W CB 1.499 30.599 29.460 -0.600 0.000 1.408 35 W HN 0.609 nan 8.180 nan 0.000 0.492 36 Y N 0.975 121.358 120.300 0.138 0.000 2.524 36 Y HA 0.394 4.944 4.550 0.000 0.000 0.344 36 Y C -0.025 175.857 175.900 -0.029 0.000 1.012 36 Y CA -1.457 56.680 58.100 0.061 0.000 1.068 36 Y CB 2.046 40.557 38.460 0.086 0.000 1.249 36 Y HN 0.329 nan 8.280 nan 0.000 0.468 37 Q N 2.063 121.851 119.800 -0.021 0.000 2.322 37 Q HA 0.321 4.662 4.340 0.000 0.000 0.265 37 Q C -1.779 174.197 176.000 -0.040 0.000 0.985 37 Q CA -0.788 54.802 55.803 -0.355 0.000 0.849 37 Q CB 0.912 29.428 28.738 -0.371 0.000 1.274 37 Q HN 0.780 nan 8.270 nan 0.000 0.449 38 H N 3.847 122.808 119.070 -0.181 0.000 2.792 38 H HA 0.387 4.943 4.556 0.000 0.000 0.298 38 H C -1.371 173.929 175.328 -0.047 0.000 1.042 38 H CA -0.513 55.519 56.048 -0.027 0.000 1.300 38 H CB 0.606 30.448 29.762 0.132 0.000 1.431 38 H HN 0.554 nan 8.280 nan 0.000 0.496 39 K N 5.898 126.266 120.400 -0.053 0.000 2.172 39 K HA 0.259 4.579 4.320 0.000 0.000 0.276 39 K C -2.353 174.100 176.600 -0.245 0.000 1.013 39 K CA -1.955 54.255 56.287 -0.130 0.000 0.913 39 K CB 0.964 33.442 32.500 -0.037 0.000 1.055 39 K HN 0.514 nan 8.250 nan 0.000 0.461 40 P HA -0.137 nan 4.420 nan 0.000 0.261 40 P C 0.567 177.804 177.300 -0.104 0.000 1.173 40 P CA 0.908 63.891 63.100 -0.195 0.000 0.760 40 P CB 0.534 32.171 31.700 -0.105 0.000 0.783 41 G N 1.980 110.732 108.800 -0.080 0.000 2.234 41 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 41 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 41 G C 0.205 175.114 174.900 0.014 0.000 0.987 41 G CA 0.199 45.288 45.100 -0.019 0.000 0.625 41 G HN 0.605 nan 8.290 nan 0.000 0.532 42 K N 0.572 120.990 120.400 0.030 0.000 2.245 42 K HA 0.679 4.999 4.320 0.000 0.000 0.234 42 K C 0.638 177.335 176.600 0.162 0.000 1.021 42 K CA -0.093 56.236 56.287 0.070 0.000 0.898 42 K CB 0.904 33.438 32.500 0.056 0.000 1.163 42 K HN 0.407 nan 8.250 nan 0.000 0.459 43 G N 1.114 109.976 108.800 0.103 0.000 2.448 43 G HA2 0.419 4.379 3.960 0.000 0.000 0.285 43 G HA3 0.419 4.379 3.960 0.000 0.000 0.285 43 G C -2.426 172.505 174.900 0.053 0.000 1.176 43 G CA -1.160 43.970 45.100 0.051 0.000 0.852 43 G HN 0.178 nan 8.290 nan 0.000 0.530 44 P HA 0.078 nan 4.420 nan 0.000 0.264 44 P C -0.171 177.210 177.300 0.136 0.000 1.183 44 P CA 0.209 63.272 63.100 -0.061 0.000 0.763 44 P CB 0.505 32.014 31.700 -0.318 0.000 0.807 45 R N 3.661 124.274 120.500 0.188 0.000 2.343 45 R HA 0.352 4.692 4.340 0.000 0.000 0.320 45 R C -0.735 175.609 176.300 0.074 0.000 0.956 45 R CA -1.054 55.125 56.100 0.132 0.000 0.836 45 R CB 0.513 30.844 30.300 0.053 0.000 1.151 45 R HN 0.348 nan 8.270 nan 0.000 0.450 46 L N 4.944 126.161 121.223 -0.009 0.000 2.455 46 L HA 0.039 4.380 4.340 0.000 0.000 0.272 46 L C -0.273 176.480 176.870 -0.195 0.000 1.174 46 L CA 0.453 55.080 54.840 -0.355 0.000 0.869 46 L CB 0.794 42.717 42.059 -0.226 0.000 1.130 46 L HN 0.781 nan 8.230 nan 0.000 0.474 47 L N 5.534 126.621 121.223 -0.227 0.000 2.586 47 L HA 0.414 4.754 4.340 0.000 0.000 0.204 47 L C -0.014 176.908 176.870 0.088 0.000 1.053 47 L CA 0.637 55.429 54.840 -0.079 0.000 0.856 47 L CB 0.210 42.158 42.059 -0.185 0.000 1.192 47 L HN 0.450 nan 8.230 nan 0.000 0.484 48 I N -0.402 120.237 120.570 0.115 0.000 2.533 48 I HA 0.282 4.452 4.170 0.000 0.000 0.290 48 I C -0.840 175.430 176.117 0.254 0.000 1.056 48 I CA -0.423 61.018 61.300 0.236 0.000 1.057 48 I CB 1.511 39.739 38.000 0.381 0.000 1.240 48 I HN 0.382 nan 8.210 nan 0.000 0.423 49 H N 3.735 122.908 119.070 0.171 0.000 2.855 49 H HA 0.491 5.047 4.556 0.000 0.000 0.363 49 H C -0.623 174.919 175.328 0.356 0.000 1.185 49 H CA -0.999 55.176 56.048 0.212 0.000 1.174 49 H CB 0.981 30.809 29.762 0.110 0.000 1.857 49 H HN 0.457 nan 8.280 nan 0.000 0.565 50 Y N 1.369 121.870 120.300 0.336 0.000 3.037 50 Y HA -0.355 4.195 4.550 0.000 0.000 0.204 50 Y C 1.678 177.655 175.900 0.129 0.000 1.275 50 Y CA 2.058 60.311 58.100 0.255 0.000 1.066 50 Y CB -1.711 36.875 38.460 0.210 0.000 1.305 50 Y HN 1.413 nan 8.280 nan 0.000 0.499 51 T N -2.688 111.893 114.554 0.045 0.000 10.265 51 T HA -0.399 3.951 4.350 0.000 0.000 0.414 51 T C 0.909 175.719 174.700 0.183 0.000 1.478 51 T CA 3.023 65.182 62.100 0.097 0.000 2.460 51 T CB -1.770 67.125 68.868 0.046 0.000 2.923 51 T HN 2.154 nan 8.240 nan 0.000 1.128 52 S N -1.054 114.702 115.700 0.094 0.000 3.051 52 S HA 0.394 4.864 4.470 0.000 0.000 0.250 52 S C -0.009 174.623 174.600 0.053 0.000 0.906 52 S CA 0.303 58.560 58.200 0.096 0.000 1.234 52 S CB 0.795 64.034 63.200 0.066 0.000 1.175 52 S HN 0.668 nan 8.310 nan 0.000 0.635 53 T N 3.422 117.962 114.554 -0.024 0.000 2.771 53 T HA 0.517 4.867 4.350 0.000 0.000 0.291 53 T C -0.539 174.118 174.700 -0.072 0.000 0.954 53 T CA -0.313 61.717 62.100 -0.117 0.000 1.045 53 T CB 1.163 69.811 68.868 -0.367 0.000 0.917 53 T HN 0.376 nan 8.240 nan 0.000 0.484 54 L N 4.384 125.635 121.223 0.047 0.000 2.369 54 L HA 0.323 4.663 4.340 0.000 0.000 0.279 54 L C 0.298 177.271 176.870 0.171 0.000 1.108 54 L CA -0.303 54.615 54.840 0.129 0.000 0.852 54 L CB 0.628 42.763 42.059 0.127 0.000 1.169 54 L HN 0.559 nan 8.230 nan 0.000 0.452 55 Q N 7.342 127.277 119.800 0.224 0.000 2.289 55 Q HA 0.297 4.638 4.340 0.000 0.000 0.273 55 Q C -2.320 173.766 176.000 0.143 0.000 1.029 55 Q CA -1.231 54.705 55.803 0.222 0.000 0.896 55 Q CB 0.719 29.554 28.738 0.162 0.000 1.182 55 Q HN 0.470 nan 8.270 nan 0.000 0.385 56 P HA 0.072 nan 4.420 nan 0.000 0.265 56 P C 0.081 177.430 177.300 0.080 0.000 1.187 56 P CA 1.300 64.455 63.100 0.091 0.000 0.766 56 P CB 0.584 32.327 31.700 0.071 0.000 0.820 57 G N 0.988 109.837 108.800 0.082 0.000 2.163 57 G HA2 -0.158 3.803 3.960 0.000 0.000 0.213 57 G HA3 -0.158 3.803 3.960 0.000 0.000 0.213 57 G C -0.120 174.844 174.900 0.108 0.000 0.991 57 G CA -0.546 44.601 45.100 0.079 0.000 0.653 57 G HN 0.583 nan 8.290 nan 0.000 0.518 58 N N 1.067 119.851 118.700 0.140 0.000 2.225 58 N HA 0.519 5.259 4.740 0.000 0.000 0.298 58 N C -2.832 172.811 175.510 0.221 0.000 1.076 58 N CA -1.050 52.132 53.050 0.219 0.000 0.792 58 N CB 2.735 41.378 38.487 0.261 0.000 1.498 58 N HN 0.102 nan 8.380 nan 0.000 0.474 59 P HA 0.042 nan 4.420 nan 0.000 0.269 59 P C 0.690 178.035 177.300 0.076 0.000 1.209 59 P CA -0.103 63.053 63.100 0.092 0.000 0.776 59 P CB 0.636 32.336 31.700 -0.000 0.000 0.876 60 S N 2.025 117.735 115.700 0.018 0.000 2.595 60 S HA -0.073 4.397 4.470 0.000 0.000 0.235 60 S C 1.342 175.889 174.600 -0.088 0.000 0.974 60 S CA 0.049 58.252 58.200 0.005 0.000 0.942 60 S CB -0.675 62.525 63.200 -0.000 0.000 0.766 60 S HN 0.419 nan 8.310 nan 0.000 0.536 61 R N -0.230 120.136 120.500 -0.223 0.000 2.237 61 R HA 0.116 4.456 4.340 0.000 0.000 0.219 61 R C -0.502 175.527 176.300 -0.452 0.000 1.080 61 R CA 0.502 56.380 56.100 -0.370 0.000 0.995 61 R CB -0.260 29.726 30.300 -0.524 0.000 0.875 61 R HN 0.444 nan 8.270 nan 0.000 0.462 62 F N 0.791 120.692 119.950 -0.082 0.000 2.404 62 F HA 0.248 4.775 4.527 0.000 0.000 0.339 62 F C 0.743 176.464 175.800 -0.130 0.000 1.105 62 F CA -0.638 57.276 58.000 -0.142 0.000 1.087 62 F CB 1.508 40.560 39.000 0.088 0.000 1.143 62 F HN -0.116 nan 8.300 nan 0.000 0.491 63 S N 0.831 116.478 115.700 -0.089 0.000 2.625 63 S HA 0.962 5.432 4.470 0.000 0.000 0.271 63 S C -0.783 173.770 174.600 -0.079 0.000 1.161 63 S CA -0.697 57.477 58.200 -0.043 0.000 0.820 63 S CB 1.792 64.944 63.200 -0.081 0.000 1.137 63 S HN 1.015 nan 8.310 nan 0.000 0.470 64 G N -0.109 108.709 108.800 0.031 0.000 2.690 64 G HA2 0.778 4.738 3.960 0.000 0.000 0.293 64 G HA3 0.778 4.738 3.960 0.000 0.000 0.293 64 G C -0.958 174.001 174.900 0.098 0.000 1.399 64 G CA -0.234 44.916 45.100 0.083 0.000 0.890 64 G HN 1.763 nan 8.290 nan 0.000 0.485 65 S N -1.291 114.494 115.700 0.141 0.000 2.615 65 S HA 0.974 5.444 4.470 0.000 0.000 0.269 65 S C -0.060 174.639 174.600 0.165 0.000 1.161 65 S CA 0.140 58.407 58.200 0.111 0.000 0.817 65 S CB 1.611 64.832 63.200 0.034 0.000 1.131 65 S HN 2.742 nan 8.310 nan 0.000 0.467 66 G N -0.058 108.775 108.800 0.055 0.000 2.354 66 G HA2 0.488 4.448 3.960 0.000 0.000 0.582 66 G HA3 0.488 4.448 3.960 0.000 0.000 0.582 66 G C -0.553 174.207 174.900 -0.233 0.000 1.316 66 G CA 0.364 45.380 45.100 -0.139 0.000 0.995 66 G HN 2.442 nan 8.290 nan 0.000 0.573 67 S N -1.947 113.367 115.700 -0.645 0.000 2.655 67 S HA 0.914 5.384 4.470 0.000 0.000 0.266 67 S C 1.330 175.652 174.600 -0.464 0.000 1.149 67 S CA 0.733 58.712 58.200 -0.368 0.000 0.818 67 S CB 0.993 64.100 63.200 -0.155 0.000 1.130 67 S HN 3.074 nan 8.310 nan 0.000 0.476 68 G N 1.965 110.682 108.800 -0.138 0.000 2.646 68 G HA2 -0.348 3.612 3.960 0.000 0.000 0.324 68 G HA3 -0.348 3.612 3.960 0.000 0.000 0.324 68 G C 0.493 175.391 174.900 -0.005 0.000 1.195 68 G CA 0.875 45.927 45.100 -0.080 0.000 0.976 68 G HN 1.052 nan 8.290 nan 0.000 0.546 69 R N 0.883 121.339 120.500 -0.074 0.000 2.404 69 R HA 0.270 4.610 4.340 0.000 0.000 0.237 69 R C -0.480 175.810 176.300 -0.016 0.000 0.907 69 R CA 0.260 56.387 56.100 0.045 0.000 1.063 69 R CB 0.707 31.020 30.300 0.022 0.000 1.134 69 R HN 0.411 nan 8.270 nan 0.000 0.529 70 D N 0.432 120.624 120.400 -0.347 0.000 2.381 70 D HA 0.237 4.877 4.640 0.000 0.000 0.235 70 D C -0.859 175.075 176.300 -0.611 0.000 1.068 70 D CA -0.057 53.757 54.000 -0.311 0.000 0.832 70 D CB 1.424 42.118 40.800 -0.176 0.000 1.101 70 D HN -0.053 nan 8.370 nan 0.000 0.515 71 Y N 0.043 120.418 120.300 0.124 0.000 2.605 71 Y HA 0.451 5.001 4.550 0.000 0.000 0.343 71 Y C 0.518 176.592 175.900 0.290 0.000 1.036 71 Y CA -0.861 57.363 58.100 0.207 0.000 1.065 71 Y CB 2.120 40.743 38.460 0.272 0.000 1.288 71 Y HN 0.276 nan 8.280 nan 0.000 0.481 72 S N 0.902 116.858 115.700 0.427 0.000 2.579 72 S HA 0.793 5.263 4.470 0.000 0.000 0.272 72 S C -1.811 172.818 174.600 0.048 0.000 1.141 72 S CA -0.719 57.616 58.200 0.225 0.000 0.843 72 S CB 2.156 65.404 63.200 0.080 0.000 1.122 72 S HN 0.643 nan 8.310 nan 0.000 0.468 73 F N 1.038 120.676 119.950 -0.521 0.000 2.569 73 F HA 0.810 5.337 4.527 0.000 0.000 0.312 73 F C -0.963 174.552 175.800 -0.474 0.000 1.109 73 F CA -0.046 57.467 58.000 -0.812 0.000 0.919 73 F CB 2.037 39.791 39.000 -2.076 0.000 1.211 73 F HN 0.764 nan 8.300 nan 0.000 0.446 74 S N 5.123 120.157 115.700 -1.111 0.000 2.599 74 S HA 0.744 5.214 4.470 0.000 0.000 0.287 74 S C -1.158 172.882 174.600 -0.934 0.000 1.105 74 S CA -0.723 56.964 58.200 -0.855 0.000 0.899 74 S CB 1.959 64.900 63.200 -0.431 0.000 1.100 74 S HN 0.542 nan 8.310 nan 0.000 0.482 75 I N 2.382 122.601 120.570 -0.585 0.000 2.468 75 I HA 0.335 4.505 4.170 0.000 0.000 0.284 75 I C 0.000 175.916 176.117 -0.336 0.000 1.038 75 I CA -0.375 60.665 61.300 -0.433 0.000 1.083 75 I CB 1.744 39.578 38.000 -0.276 0.000 1.223 75 I HN 0.646 nan 8.210 nan 0.000 0.443 76 S N 3.036 118.541 115.700 -0.326 0.000 2.722 76 S HA 0.479 4.949 4.470 0.000 0.000 0.292 76 S C 0.196 174.667 174.600 -0.216 0.000 1.135 76 S CA -0.621 57.440 58.200 -0.231 0.000 1.003 76 S CB 1.118 64.202 63.200 -0.193 0.000 1.067 76 S HN 0.765 nan 8.310 nan 0.000 0.546 77 N N -0.549 118.058 118.700 -0.156 0.000 2.714 77 N HA -0.167 4.573 4.740 0.000 0.000 0.252 77 N C -0.713 174.714 175.510 -0.139 0.000 1.014 77 N CA 0.424 53.395 53.050 -0.132 0.000 0.735 77 N CB -1.589 36.820 38.487 -0.130 0.000 0.924 77 N HN 0.631 nan 8.380 nan 0.000 0.540 78 L N 0.575 121.721 121.223 -0.128 0.000 2.706 78 L HA -0.101 4.239 4.340 0.000 0.000 0.282 78 L C 0.512 177.338 176.870 -0.074 0.000 1.219 78 L CA 1.096 55.873 54.840 -0.104 0.000 0.935 78 L CB 0.357 42.370 42.059 -0.076 0.000 1.204 78 L HN 0.123 nan 8.230 nan 0.000 0.491 79 E N 3.858 124.023 120.200 -0.058 0.000 2.248 79 E HA 0.307 4.657 4.350 0.000 0.000 0.272 79 E C 0.818 177.414 176.600 -0.006 0.000 1.008 79 E CA 0.193 56.572 56.400 -0.034 0.000 0.856 79 E CB 1.487 31.171 29.700 -0.026 0.000 1.120 79 E HN 0.703 nan 8.360 nan 0.000 0.397 80 A N 2.293 125.104 122.820 -0.014 0.000 1.986 80 A HA -0.217 4.103 4.320 0.000 0.000 0.220 80 A C 1.384 178.974 177.584 0.010 0.000 1.171 80 A CA 1.716 53.744 52.037 -0.015 0.000 0.640 80 A CB -0.352 18.631 19.000 -0.029 0.000 0.811 80 A HN 0.562 nan 8.150 nan 0.000 0.451 81 E N -0.078 120.141 120.200 0.032 0.000 2.465 81 E HA -0.020 4.331 4.350 0.000 0.000 0.191 81 E C -0.208 176.464 176.600 0.119 0.000 1.053 81 E CA 0.391 56.825 56.400 0.058 0.000 0.869 81 E CB -0.364 29.368 29.700 0.054 0.000 0.977 81 E HN 0.489 nan 8.360 nan 0.000 0.483 82 D N 1.849 122.338 120.400 0.149 0.000 2.363 82 D HA 0.041 4.681 4.640 0.000 0.000 0.226 82 D C 1.185 177.670 176.300 0.308 0.000 1.020 82 D CA 0.066 54.234 54.000 0.279 0.000 0.892 82 D CB -0.157 40.796 40.800 0.256 0.000 0.900 82 D HN 0.484 nan 8.370 nan 0.000 0.531 83 I N -1.346 119.335 120.570 0.184 0.000 2.710 83 I HA 0.357 4.527 4.170 0.000 0.000 0.286 83 I C 0.218 176.434 176.117 0.166 0.000 1.181 83 I CA -0.284 61.121 61.300 0.176 0.000 1.430 83 I CB 0.553 38.607 38.000 0.091 0.000 1.367 83 I HN -0.109 nan 8.210 nan 0.000 0.577 84 A N 5.865 128.799 122.820 0.190 0.000 2.343 84 A HA 0.609 4.929 4.320 0.000 0.000 0.296 84 A C -1.270 176.354 177.584 0.068 0.000 1.020 84 A CA -0.810 51.252 52.037 0.040 0.000 0.579 84 A CB 0.359 19.270 19.000 -0.150 0.000 1.441 84 A HN 0.696 nan 8.150 nan 0.000 0.552 85 I N 0.815 121.344 120.570 -0.070 0.000 2.378 85 I HA 0.476 4.646 4.170 0.000 0.000 0.291 85 I C -1.262 174.731 176.117 -0.207 0.000 0.992 85 I CA -0.398 60.862 61.300 -0.066 0.000 1.154 85 I CB 1.303 39.247 38.000 -0.095 0.000 1.315 85 I HN 0.588 nan 8.210 nan 0.000 0.448 86 Y N 5.373 125.591 120.300 -0.137 0.000 2.420 86 Y HA 0.520 5.071 4.550 0.000 0.000 0.334 86 Y C -0.694 175.119 175.900 -0.145 0.000 1.094 86 Y CA -0.524 57.555 58.100 -0.034 0.000 1.126 86 Y CB 1.325 39.824 38.460 0.066 0.000 1.217 86 Y HN 0.307 nan 8.280 nan 0.000 0.462 87 Y N 0.775 121.281 120.300 0.344 0.000 2.442 87 Y HA 0.519 5.069 4.550 0.000 0.000 0.344 87 Y C -0.197 175.818 175.900 0.191 0.000 0.976 87 Y CA -1.511 56.761 58.100 0.287 0.000 1.040 87 Y CB 1.411 40.001 38.460 0.218 0.000 1.228 87 Y HN 0.740 nan 8.280 nan 0.000 0.451 88 c N 3.189 121.807 118.600 0.031 0.000 2.351 88 c HA 0.845 5.415 4.570 0.000 0.000 0.359 88 c C -0.620 173.341 174.090 -0.215 0.000 1.193 88 c CA -1.025 54.901 56.329 -0.673 0.000 2.270 88 c CB 1.213 42.955 42.510 -1.281 0.000 2.369 88 c HN 0.838 nan 8.230 nan 0.000 0.553 89 L N 2.558 123.588 121.223 -0.322 0.000 2.505 89 L HA 0.497 4.837 4.340 0.000 0.000 0.266 89 L C -1.144 175.588 176.870 -0.230 0.000 0.954 89 L CA -0.032 54.615 54.840 -0.321 0.000 0.852 89 L CB 1.999 43.872 42.059 -0.310 0.000 1.282 89 L HN 1.149 nan 8.230 nan 0.000 0.403 90 Q N 4.168 123.817 119.800 -0.253 0.000 2.245 90 Q HA 0.505 4.845 4.340 0.000 0.000 0.256 90 Q C -1.038 174.898 176.000 -0.108 0.000 0.942 90 Q CA -0.258 55.411 55.803 -0.222 0.000 0.896 90 Q CB 1.364 29.972 28.738 -0.216 0.000 1.272 90 Q HN 0.559 nan 8.270 nan 0.000 0.442 91 Y N -1.049 119.187 120.300 -0.107 0.000 2.712 91 Y HA 0.426 4.976 4.550 0.000 0.000 0.250 91 Y C 0.090 175.932 175.900 -0.097 0.000 1.101 91 Y CA -0.861 57.162 58.100 -0.129 0.000 1.118 91 Y CB 0.096 38.462 38.460 -0.158 0.000 1.203 91 Y HN 0.735 nan 8.280 nan 0.000 0.587 92 D N 1.236 121.557 120.400 -0.131 0.000 2.224 92 D HA -0.090 4.550 4.640 0.000 0.000 0.205 92 D C 0.335 176.643 176.300 0.014 0.000 0.965 92 D CA 1.139 55.160 54.000 0.035 0.000 0.852 92 D CB 0.340 41.185 40.800 0.075 0.000 0.947 92 D HN 0.514 nan 8.370 nan 0.000 0.494 93 N N -1.204 117.488 118.700 -0.013 0.000 2.432 93 N HA 0.166 4.906 4.740 0.000 0.000 0.292 93 N C 0.508 176.007 175.510 -0.020 0.000 1.193 93 N CA -0.682 52.360 53.050 -0.012 0.000 0.878 93 N CB 0.936 39.413 38.487 -0.018 0.000 1.252 93 N HN -0.233 nan 8.380 nan 0.000 0.520 94 L N 0.455 121.666 121.223 -0.021 0.000 2.217 94 L HA 0.030 4.370 4.340 0.000 0.000 0.211 94 L C 0.500 177.349 176.870 -0.035 0.000 1.107 94 L CA 1.342 56.166 54.840 -0.027 0.000 0.783 94 L CB -1.030 41.015 42.059 -0.024 0.000 0.919 94 L HN 0.657 nan 8.230 nan 0.000 0.442 95 Q N 1.707 121.487 119.800 -0.033 0.000 3.181 95 Q HA 0.100 4.440 4.340 0.000 0.000 0.293 95 Q C 0.181 176.144 176.000 -0.061 0.000 1.406 95 Q CA -0.101 55.679 55.803 -0.038 0.000 1.026 95 Q CB -0.475 28.247 28.738 -0.026 0.000 1.630 95 Q HN 0.490 nan 8.270 nan 0.000 0.553 96 R N -0.121 120.326 120.500 -0.088 0.000 2.640 96 R HA 0.231 4.571 4.340 0.000 0.000 0.270 96 R C -0.174 175.996 176.300 -0.216 0.000 1.024 96 R CA 0.237 56.244 56.100 -0.156 0.000 1.085 96 R CB -0.095 30.086 30.300 -0.199 0.000 0.963 96 R HN 0.152 nan 8.270 nan 0.000 0.426 97 T N 0.021 114.418 114.554 -0.262 0.000 2.907 97 T HA 0.546 4.896 4.350 0.000 0.000 0.292 97 T C -0.529 173.965 174.700 -0.344 0.000 1.043 97 T CA -0.872 61.099 62.100 -0.215 0.000 1.003 97 T CB 1.148 69.971 68.868 -0.075 0.000 1.084 97 T HN 0.432 nan 8.240 nan 0.000 0.483 98 F N 0.557 120.463 119.950 -0.074 0.000 2.425 98 F HA 0.654 5.181 4.527 0.000 0.000 0.331 98 F C 1.342 177.141 175.800 -0.002 0.000 1.085 98 F CA -0.437 57.521 58.000 -0.071 0.000 1.028 98 F CB 1.459 40.377 39.000 -0.138 0.000 1.177 98 F HN 0.987 nan 8.300 nan 0.000 0.487 99 G N 0.330 109.281 108.800 0.252 0.000 2.599 99 G HA2 0.367 4.327 3.960 0.000 0.000 0.264 99 G HA3 0.367 4.327 3.960 0.000 0.000 0.264 99 G C 0.991 176.074 174.900 0.304 0.000 1.200 99 G CA -0.300 44.922 45.100 0.203 0.000 0.896 99 G HN 0.924 nan 8.290 nan 0.000 0.536 100 G N -1.158 107.774 108.800 0.221 0.000 2.559 100 G HA2 0.435 4.395 3.960 0.000 0.000 0.216 100 G HA3 0.435 4.395 3.960 0.000 0.000 0.216 100 G C 1.036 176.072 174.900 0.227 0.000 1.126 100 G CA 1.028 46.256 45.100 0.214 0.000 0.778 100 G HN 2.008 nan 8.290 nan 0.000 0.543 101 G N -2.227 106.660 108.800 0.145 0.000 2.663 101 G HA2 0.194 4.154 3.960 0.000 0.000 0.686 101 G HA3 0.194 4.154 3.960 0.000 0.000 0.686 101 G C -0.617 174.219 174.900 -0.105 0.000 1.246 101 G CA -0.358 44.555 45.100 -0.312 0.000 0.795 101 G HN 0.688 nan 8.290 nan 0.000 0.627 102 T N 1.342 115.830 114.554 -0.108 0.000 2.937 102 T HA 0.493 4.843 4.350 0.000 0.000 0.297 102 T C 0.080 174.828 174.700 0.081 0.000 0.991 102 T CA -0.630 61.499 62.100 0.049 0.000 0.990 102 T CB 1.637 70.589 68.868 0.140 0.000 0.991 102 T HN 0.727 nan 8.240 nan 0.000 0.440 103 K N 3.230 123.672 120.400 0.070 0.000 2.312 103 K HA 0.489 4.809 4.320 0.000 0.000 0.287 103 K C -0.741 175.939 176.600 0.134 0.000 1.062 103 K CA -0.416 55.930 56.287 0.098 0.000 0.934 103 K CB 0.447 32.988 32.500 0.069 0.000 1.027 103 K HN 0.323 nan 8.250 nan 0.000 0.478 104 V N 5.251 125.281 119.914 0.195 0.000 2.370 104 V HA 0.247 4.367 4.120 0.000 0.000 0.279 104 V C -0.341 175.842 176.094 0.149 0.000 1.029 104 V CA -0.542 61.857 62.300 0.165 0.000 0.870 104 V CB 1.217 33.158 31.823 0.197 0.000 0.984 104 V HN 0.843 nan 8.190 nan 0.000 0.451 105 E N 4.272 124.545 120.200 0.123 0.000 2.299 105 E HA 0.553 4.903 4.350 0.000 0.000 0.265 105 E C -1.196 175.467 176.600 0.106 0.000 0.911 105 E CA -1.032 55.448 56.400 0.132 0.000 0.789 105 E CB 2.588 32.396 29.700 0.180 0.000 1.246 105 E HN 0.351 nan 8.360 nan 0.000 0.427 106 I N 1.947 122.568 120.570 0.085 0.000 2.365 106 I HA 0.169 4.339 4.170 0.000 0.000 0.291 106 I C 0.189 176.328 176.117 0.037 0.000 1.004 106 I CA -0.305 61.012 61.300 0.027 0.000 1.311 106 I CB 0.755 38.729 38.000 -0.043 0.000 1.401 106 I HN 0.405 nan 8.210 nan 0.000 0.491 107 K N 7.251 127.655 120.400 0.007 0.000 2.263 107 K HA 0.531 4.852 4.320 0.000 0.000 0.272 107 K C -0.420 176.082 176.600 -0.163 0.000 1.033 107 K CA -0.549 55.746 56.287 0.014 0.000 0.884 107 K CB 1.001 33.550 32.500 0.082 0.000 1.107 107 K HN 0.716 nan 8.250 nan 0.000 0.460 108 R N 2.315 122.530 120.500 -0.475 0.000 2.922 108 R HA 0.659 4.999 4.340 0.000 0.000 0.256 108 R C -1.148 174.943 176.300 -0.348 0.000 1.138 108 R CA -0.870 54.985 56.100 -0.409 0.000 0.995 108 R CB 0.213 30.252 30.300 -0.436 0.000 1.226 108 R HN 0.395 nan 8.270 nan 0.000 0.481 109 A N 0.765 123.492 122.820 -0.155 0.000 2.445 109 A HA 0.231 4.551 4.320 0.000 0.000 0.242 109 A C -0.590 177.077 177.584 0.138 0.000 1.075 109 A CA -0.228 51.813 52.037 0.008 0.000 0.777 109 A CB -0.272 18.738 19.000 0.017 0.000 1.013 109 A HN 0.676 nan 8.150 nan 0.000 0.493 110 D N 0.238 120.792 120.400 0.256 0.000 2.419 110 D HA 0.433 5.073 4.640 0.000 0.000 0.236 110 D C 0.157 176.639 176.300 0.303 0.000 1.165 110 D CA 1.559 55.783 54.000 0.373 0.000 0.882 110 D CB 0.861 41.818 40.800 0.262 0.000 1.201 110 D HN 0.792 nan 8.370 nan 0.000 0.443 111 A N 0.527 123.578 122.820 0.384 0.000 2.488 111 A HA 0.670 4.990 4.320 0.000 0.000 0.298 111 A C -0.781 176.963 177.584 0.265 0.000 1.044 111 A CA -0.643 51.556 52.037 0.271 0.000 0.693 111 A CB 1.543 20.682 19.000 0.232 0.000 1.272 111 A HN 0.533 nan 8.150 nan 0.000 0.402 112 A N 3.344 126.266 122.820 0.170 0.000 2.327 112 A HA 0.810 5.130 4.320 0.000 0.000 0.283 112 A C -2.264 175.353 177.584 0.054 0.000 1.127 112 A CA -1.481 50.608 52.037 0.086 0.000 0.810 112 A CB -0.079 18.975 19.000 0.090 0.000 1.066 112 A HN 0.615 nan 8.150 nan 0.000 0.492 113 P HA 0.244 nan 4.420 nan 0.000 0.276 113 P C -0.586 176.743 177.300 0.049 0.000 1.244 113 P CA -0.026 63.113 63.100 0.064 0.000 0.801 113 P CB 0.867 32.501 31.700 -0.109 0.000 1.006 114 T N 1.420 116.030 114.554 0.092 0.000 2.753 114 T HA 0.321 4.671 4.350 0.000 0.000 0.297 114 T C 0.036 174.787 174.700 0.085 0.000 0.981 114 T CA -0.336 61.807 62.100 0.071 0.000 0.956 114 T CB 0.293 69.207 68.868 0.077 0.000 0.936 114 T HN 0.091 nan 8.240 nan 0.000 0.463 115 V N 3.497 123.438 119.914 0.046 0.000 2.427 115 V HA 0.620 4.740 4.120 0.000 0.000 0.286 115 V C 0.094 176.210 176.094 0.037 0.000 1.034 115 V CA -0.697 61.628 62.300 0.042 0.000 0.893 115 V CB 1.652 33.459 31.823 -0.027 0.000 0.982 115 V HN 0.916 nan 8.190 nan 0.000 0.452 116 S N 4.787 120.533 115.700 0.078 0.000 2.557 116 S HA 0.683 5.153 4.470 0.000 0.000 0.291 116 S C -0.589 173.924 174.600 -0.144 0.000 1.116 116 S CA -0.400 57.773 58.200 -0.045 0.000 0.992 116 S CB 1.967 65.203 63.200 0.059 0.000 1.028 116 S HN 0.678 nan 8.310 nan 0.000 0.484 117 I N 2.377 122.761 120.570 -0.312 0.000 2.707 117 I HA 0.716 4.886 4.170 0.000 0.000 0.309 117 I C -1.787 174.006 176.117 -0.539 0.000 1.001 117 I CA -1.046 60.167 61.300 -0.145 0.000 1.129 117 I CB 1.001 39.069 38.000 0.114 0.000 1.308 117 I HN 0.607 nan 8.210 nan 0.000 0.466 118 F N 6.109 126.097 119.950 0.063 0.000 2.573 118 F HA 0.482 5.009 4.527 0.000 0.000 0.316 118 F C -2.320 173.389 175.800 -0.150 0.000 1.148 118 F CA -1.610 56.336 58.000 -0.089 0.000 0.940 118 F CB 1.649 40.576 39.000 -0.122 0.000 1.214 118 F HN 0.247 nan 8.300 nan 0.000 0.448 119 P HA 0.336 nan 4.420 nan 0.000 0.279 119 P C -2.759 174.412 177.300 -0.214 0.000 1.276 119 P CA -1.773 61.067 63.100 -0.433 0.000 0.801 119 P CB 0.455 31.624 31.700 -0.885 0.000 1.127 120 P HA 0.043 nan 4.420 nan 0.000 0.269 120 P C 0.240 177.437 177.300 -0.171 0.000 1.215 120 P CA 0.223 63.154 63.100 -0.282 0.000 0.780 120 P CB 0.133 31.546 31.700 -0.478 0.000 0.898 121 S N 0.371 115.994 115.700 -0.129 0.000 2.632 121 S HA 0.181 4.651 4.470 0.000 0.000 0.267 121 S C 1.204 175.765 174.600 -0.066 0.000 1.276 121 S CA -0.240 57.911 58.200 -0.082 0.000 0.998 121 S CB 0.557 63.715 63.200 -0.069 0.000 0.953 121 S HN 0.319 nan 8.310 nan 0.000 0.547 122 S N 1.677 117.352 115.700 -0.041 0.000 2.348 122 S HA -0.138 4.332 4.470 0.000 0.000 0.221 122 S C 2.069 176.653 174.600 -0.027 0.000 1.033 122 S CA 1.364 59.548 58.200 -0.026 0.000 1.010 122 S CB -0.620 62.570 63.200 -0.016 0.000 0.891 122 S HN 0.894 nan 8.310 nan 0.000 0.442 123 E N 2.003 122.185 120.200 -0.030 0.000 2.097 123 E HA -0.290 4.060 4.350 0.000 0.000 0.196 123 E C 2.122 178.701 176.600 -0.035 0.000 1.000 123 E CA 1.328 57.711 56.400 -0.028 0.000 0.804 123 E CB -0.684 29.000 29.700 -0.027 0.000 0.740 123 E HN 0.704 nan 8.360 nan 0.000 0.454 124 Q N 0.849 120.619 119.800 -0.051 0.000 2.084 124 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 124 Q C 2.574 178.542 176.000 -0.053 0.000 0.978 124 Q CA 0.998 56.765 55.803 -0.060 0.000 0.844 124 Q CB -0.090 28.594 28.738 -0.089 0.000 0.898 124 Q HN 0.308 nan 8.270 nan 0.000 0.426 125 L N 0.187 121.378 121.223 -0.054 0.000 2.042 125 L HA -0.228 4.112 4.340 0.000 0.000 0.210 125 L C 2.517 179.383 176.870 -0.008 0.000 1.076 125 L CA 1.678 56.502 54.840 -0.026 0.000 0.749 125 L CB -0.673 41.383 42.059 -0.004 0.000 0.893 125 L HN 0.323 nan 8.230 nan 0.000 0.432 126 T N -0.916 113.632 114.554 -0.011 0.000 2.699 126 T HA -0.194 4.156 4.350 0.000 0.000 0.268 126 T C 1.930 176.626 174.700 -0.007 0.000 1.036 126 T CA 1.837 63.934 62.100 -0.005 0.000 1.147 126 T CB -0.163 68.700 68.868 -0.008 0.000 0.862 126 T HN 0.336 nan 8.240 nan 0.000 0.446 127 S N -0.162 115.529 115.700 -0.014 0.000 2.515 127 S HA 0.267 4.737 4.470 0.000 0.000 0.231 127 S C 1.814 176.408 174.600 -0.011 0.000 0.987 127 S CA 0.688 58.880 58.200 -0.014 0.000 0.936 127 S CB -0.095 63.093 63.200 -0.020 0.000 0.766 127 S HN 0.790 nan 8.310 nan 0.000 0.528 128 G N 0.659 109.454 108.800 -0.008 0.000 2.176 128 G HA2 -0.112 3.848 3.960 0.000 0.000 0.232 128 G HA3 -0.112 3.848 3.960 0.000 0.000 0.232 128 G C 0.179 175.075 174.900 -0.007 0.000 0.986 128 G CA -0.335 44.765 45.100 -0.000 0.000 0.643 128 G HN 0.846 nan 8.290 nan 0.000 0.522 129 G N -0.808 107.975 108.800 -0.028 0.000 2.509 129 G HA2 0.919 4.879 3.960 0.000 0.000 0.328 129 G HA3 0.919 4.879 3.960 0.000 0.000 0.328 129 G C -0.348 174.497 174.900 -0.092 0.000 1.194 129 G CA -0.095 44.975 45.100 -0.050 0.000 0.967 129 G HN 1.695 nan 8.290 nan 0.000 0.488 130 A N 0.190 122.929 122.820 -0.135 0.000 2.466 130 A HA 0.708 5.028 4.320 0.000 0.000 0.284 130 A C -0.557 176.853 177.584 -0.290 0.000 1.049 130 A CA -0.445 51.428 52.037 -0.274 0.000 0.760 130 A CB 1.304 20.105 19.000 -0.332 0.000 1.274 130 A HN 0.852 nan 8.150 nan 0.000 0.412 131 S N 0.834 116.348 115.700 -0.309 0.000 2.532 131 S HA 0.647 5.117 4.470 0.000 0.000 0.299 131 S C -0.487 173.940 174.600 -0.288 0.000 1.105 131 S CA -0.528 57.510 58.200 -0.271 0.000 1.018 131 S CB 1.703 64.789 63.200 -0.190 0.000 1.021 131 S HN 0.748 nan 8.310 nan 0.000 0.483 132 V N 3.546 123.274 119.914 -0.310 0.000 2.435 132 V HA 0.597 4.717 4.120 0.000 0.000 0.290 132 V C -0.322 175.702 176.094 -0.117 0.000 1.030 132 V CA -0.578 61.616 62.300 -0.178 0.000 0.881 132 V CB 1.582 33.296 31.823 -0.181 0.000 0.983 132 V HN 0.680 nan 8.190 nan 0.000 0.445 133 V N 3.094 123.078 119.914 0.115 0.000 2.680 133 V HA 0.534 4.654 4.120 0.000 0.000 0.309 133 V C -0.433 175.832 176.094 0.285 0.000 1.052 133 V CA -0.463 61.903 62.300 0.110 0.000 0.908 133 V CB 2.064 33.755 31.823 -0.220 0.000 1.001 133 V HN 0.969 nan 8.190 nan 0.000 0.431 134 c N 3.853 122.571 118.600 0.196 0.000 2.431 134 c HA 0.647 5.217 4.570 0.000 0.000 0.321 134 c C -0.485 173.619 174.090 0.022 0.000 1.202 134 c CA -0.791 55.603 56.329 0.109 0.000 1.398 134 c CB 0.700 43.211 42.510 0.001 0.000 2.047 134 c HN 0.788 nan 8.230 nan 0.000 0.465 135 F N 3.617 123.705 119.950 0.231 0.000 2.427 135 F HA 0.602 5.129 4.527 0.000 0.000 0.346 135 F C -0.227 175.632 175.800 0.098 0.000 1.120 135 F CA -0.846 57.249 58.000 0.159 0.000 1.033 135 F CB 1.180 40.310 39.000 0.217 0.000 1.126 135 F HN 0.199 nan 8.300 nan 0.000 0.462 136 L N 4.452 125.849 121.223 0.289 0.000 2.324 136 L HA 0.327 4.667 4.340 0.000 0.000 0.274 136 L C -0.590 176.478 176.870 0.331 0.000 1.012 136 L CA -0.318 54.642 54.840 0.200 0.000 0.859 136 L CB 0.991 43.068 42.059 0.030 0.000 1.224 136 L HN 0.514 nan 8.230 nan 0.000 0.429 137 N N 2.942 121.791 118.700 0.249 0.000 2.456 137 N HA 0.362 5.102 4.740 0.000 0.000 0.296 137 N C -0.560 175.041 175.510 0.151 0.000 1.102 137 N CA -0.840 52.310 53.050 0.167 0.000 0.924 137 N CB 0.870 39.401 38.487 0.074 0.000 1.186 137 N HN 0.497 nan 8.380 nan 0.000 0.492 138 N N 1.418 120.121 118.700 0.004 0.000 2.642 138 N HA -0.198 4.542 4.740 0.000 0.000 0.269 138 N C -1.310 174.241 175.510 0.070 0.000 1.073 138 N CA 0.978 54.009 53.050 -0.031 0.000 0.748 138 N CB -1.151 37.339 38.487 0.005 0.000 0.894 138 N HN 0.407 nan 8.380 nan 0.000 0.548 139 F N -1.018 118.985 119.950 0.089 0.000 2.639 139 F HA 0.850 5.377 4.527 0.000 0.000 0.339 139 F C -0.528 175.442 175.800 0.282 0.000 1.071 139 F CA -1.327 56.711 58.000 0.065 0.000 0.994 139 F CB 1.346 40.234 39.000 -0.188 0.000 1.341 139 F HN 0.041 nan 8.300 nan 0.000 0.498 140 Y N 1.318 121.921 120.300 0.505 0.000 2.474 140 Y HA 0.446 4.996 4.550 0.000 0.000 0.326 140 Y C -3.012 173.244 175.900 0.594 0.000 1.160 140 Y CA -2.002 56.409 58.100 0.519 0.000 1.056 140 Y CB 2.305 40.942 38.460 0.296 0.000 1.330 140 Y HN 0.528 nan 8.280 nan 0.000 0.447 141 P HA 0.119 nan 4.420 nan 0.000 0.277 141 P C -0.102 177.226 177.300 0.046 0.000 1.276 141 P CA -0.099 62.526 63.100 -0.791 0.000 0.788 141 P CB 1.336 32.645 31.700 -0.651 0.000 1.114 142 K N -0.496 119.773 120.400 -0.217 0.000 2.147 142 K HA -0.081 4.239 4.320 0.000 0.000 0.205 142 K C 0.042 176.770 176.600 0.213 0.000 1.049 142 K CA 0.962 57.133 56.287 -0.193 0.000 0.936 142 K CB -0.401 31.531 32.500 -0.947 0.000 0.722 142 K HN 0.459 nan 8.250 nan 0.000 0.446 143 D N 1.490 121.918 120.400 0.047 0.000 2.412 143 D HA 0.030 4.670 4.640 0.000 0.000 0.257 143 D C -0.025 176.394 176.300 0.199 0.000 1.217 143 D CA 0.680 54.724 54.000 0.073 0.000 0.897 143 D CB 0.790 41.567 40.800 -0.039 0.000 1.132 143 D HN 0.221 nan 8.370 nan 0.000 0.493 144 I N 1.376 122.103 120.570 0.261 0.000 2.918 144 I HA 0.218 4.388 4.170 0.000 0.000 0.301 144 I C -1.695 174.508 176.117 0.144 0.000 1.312 144 I CA -0.758 60.619 61.300 0.128 0.000 1.007 144 I CB 2.526 40.416 38.000 -0.183 0.000 1.281 144 I HN 0.186 nan 8.210 nan 0.000 0.440 145 N N 5.525 124.242 118.700 0.030 0.000 2.296 145 N HA 0.518 5.258 4.740 0.000 0.000 0.294 145 N C -2.072 173.404 175.510 -0.057 0.000 1.033 145 N CA -0.264 52.803 53.050 0.028 0.000 0.839 145 N CB 2.489 40.991 38.487 0.024 0.000 1.395 145 N HN 0.335 nan 8.380 nan 0.000 0.479 146 V N 2.967 122.841 119.914 -0.065 0.000 2.555 146 V HA 0.453 4.573 4.120 0.000 0.000 0.302 146 V C -0.075 175.939 176.094 -0.133 0.000 1.038 146 V CA -0.732 61.470 62.300 -0.164 0.000 0.887 146 V CB 1.702 33.402 31.823 -0.205 0.000 0.991 146 V HN 0.609 nan 8.190 nan 0.000 0.434 147 K N 3.609 123.880 120.400 -0.215 0.000 2.426 147 K HA 0.438 4.759 4.320 0.000 0.000 0.254 147 K C -1.732 174.742 176.600 -0.210 0.000 0.936 147 K CA -0.540 55.673 56.287 -0.122 0.000 0.801 147 K CB 1.355 33.809 32.500 -0.077 0.000 1.139 147 K HN 0.618 nan 8.250 nan 0.000 0.424 148 W N 3.353 124.637 121.300 -0.026 0.000 2.438 148 W HA 0.388 5.048 4.660 0.000 0.000 0.324 148 W C -0.157 176.323 176.519 -0.065 0.000 1.119 148 W CA -0.488 56.836 57.345 -0.035 0.000 1.221 148 W CB 1.361 30.813 29.460 -0.014 0.000 1.253 148 W HN 0.236 nan 8.180 nan 0.000 0.555 149 K N 4.161 124.662 120.400 0.169 0.000 2.545 149 K HA 0.432 4.752 4.320 0.000 0.000 0.252 149 K C -1.011 175.534 176.600 -0.091 0.000 0.948 149 K CA -0.681 55.613 56.287 0.012 0.000 0.827 149 K CB 1.616 34.091 32.500 -0.042 0.000 1.128 149 K HN 0.347 nan 8.250 nan 0.000 0.429 150 I N 3.291 123.742 120.570 -0.199 0.000 2.304 150 I HA 0.055 4.225 4.170 0.000 0.000 0.291 150 I C -0.176 175.718 176.117 -0.372 0.000 1.018 150 I CA -0.207 60.811 61.300 -0.470 0.000 1.260 150 I CB 0.925 38.600 38.000 -0.542 0.000 1.390 150 I HN 0.664 nan 8.210 nan 0.000 0.475 151 D N 5.896 126.083 120.400 -0.356 0.000 2.686 151 D HA -0.202 4.438 4.640 0.000 0.000 0.235 151 D C 1.164 177.395 176.300 -0.115 0.000 1.160 151 D CA 1.481 55.378 54.000 -0.172 0.000 0.645 151 D CB -0.741 40.038 40.800 -0.035 0.000 1.039 151 D HN 1.135 nan 8.370 nan 0.000 0.423 152 G N -1.336 107.391 108.800 -0.120 0.000 2.234 152 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 152 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 152 G C 0.461 175.321 174.900 -0.068 0.000 0.987 152 G CA 0.567 45.620 45.100 -0.079 0.000 0.625 152 G HN 0.567 nan 8.290 nan 0.000 0.532 153 S N 0.570 116.219 115.700 -0.085 0.000 2.508 153 S HA 0.486 4.956 4.470 0.000 0.000 0.284 153 S C 0.163 174.732 174.600 -0.051 0.000 1.192 153 S CA -0.402 57.760 58.200 -0.064 0.000 1.070 153 S CB 1.771 64.930 63.200 -0.068 0.000 1.004 153 S HN 0.509 nan 8.310 nan 0.000 0.493 154 E N 1.960 122.146 120.200 -0.023 0.000 2.376 154 E HA 0.079 4.429 4.350 0.000 0.000 0.266 154 E C -0.214 176.393 176.600 0.011 0.000 1.009 154 E CA -0.277 56.126 56.400 0.005 0.000 0.902 154 E CB 0.472 30.177 29.700 0.009 0.000 0.972 154 E HN 0.276 nan 8.360 nan 0.000 0.439 155 R N 3.177 123.707 120.500 0.049 0.000 2.337 155 R HA 0.076 4.416 4.340 0.000 0.000 0.319 155 R C 0.355 176.701 176.300 0.077 0.000 0.954 155 R CA -0.176 55.946 56.100 0.038 0.000 0.840 155 R CB 0.711 31.022 30.300 0.018 0.000 1.164 155 R HN 0.716 nan 8.270 nan 0.000 0.472 156 Q N 1.755 121.586 119.800 0.053 0.000 2.396 156 Q HA 0.210 4.550 4.340 0.000 0.000 0.209 156 Q C -0.383 175.652 176.000 0.058 0.000 0.906 156 Q CA -0.036 55.807 55.803 0.068 0.000 0.927 156 Q CB 0.411 29.181 28.738 0.054 0.000 1.069 156 Q HN 0.346 nan 8.270 nan 0.000 0.523 157 N N 0.797 119.517 118.700 0.033 0.000 2.482 157 N HA 0.312 5.052 4.740 0.000 0.000 0.279 157 N C 0.375 175.888 175.510 0.005 0.000 1.182 157 N CA 0.638 53.702 53.050 0.024 0.000 0.969 157 N CB 1.341 39.837 38.487 0.016 0.000 1.201 157 N HN 0.332 nan 8.380 nan 0.000 0.523 158 G N -0.756 108.047 108.800 0.005 0.000 2.198 158 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 158 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 158 G C -0.406 174.472 174.900 -0.037 0.000 1.025 158 G CA 0.142 45.232 45.100 -0.017 0.000 0.769 158 G HN 0.387 nan 8.290 nan 0.000 0.507 159 V N 0.958 120.874 119.914 0.004 0.000 2.427 159 V HA 0.613 4.733 4.120 0.000 0.000 0.286 159 V C 0.644 176.775 176.094 0.061 0.000 1.034 159 V CA -0.659 61.653 62.300 0.021 0.000 0.893 159 V CB 1.773 33.673 31.823 0.128 0.000 0.982 159 V HN 0.292 nan 8.190 nan 0.000 0.452 160 L N 5.316 126.572 121.223 0.055 0.000 2.295 160 L HA 0.514 4.855 4.340 0.000 0.000 0.281 160 L C -0.288 176.645 176.870 0.104 0.000 1.018 160 L CA -0.227 54.660 54.840 0.077 0.000 0.841 160 L CB 0.845 42.932 42.059 0.046 0.000 1.218 160 L HN 0.656 nan 8.230 nan 0.000 0.424 161 N N 1.805 120.586 118.700 0.135 0.000 2.424 161 N HA 0.405 5.145 4.740 0.000 0.000 0.271 161 N C -0.833 174.783 175.510 0.177 0.000 0.985 161 N CA -0.285 52.811 53.050 0.077 0.000 0.921 161 N CB 1.970 40.496 38.487 0.066 0.000 1.149 161 N HN 0.366 nan 8.380 nan 0.000 0.492 162 S N 2.440 118.198 115.700 0.096 0.000 2.594 162 S HA 0.407 4.877 4.470 0.000 0.000 0.296 162 S C -1.306 173.438 174.600 0.240 0.000 1.124 162 S CA -0.703 57.650 58.200 0.254 0.000 1.011 162 S CB 0.703 64.010 63.200 0.180 0.000 1.016 162 S HN 0.494 nan 8.310 nan 0.000 0.485 163 W N 3.399 124.772 121.300 0.122 0.000 2.512 163 W HA 0.324 4.984 4.660 0.000 0.000 0.335 163 W C 0.907 177.497 176.519 0.120 0.000 1.088 163 W CA -0.835 56.593 57.345 0.139 0.000 1.236 163 W CB 1.847 31.379 29.460 0.119 0.000 1.307 163 W HN 0.766 nan 8.180 nan 0.000 0.567 164 T N -1.111 113.644 114.554 0.334 0.000 2.770 164 T HA 0.163 4.513 4.350 0.000 0.000 0.281 164 T C 0.073 174.932 174.700 0.265 0.000 0.981 164 T CA -0.631 61.595 62.100 0.210 0.000 0.955 164 T CB 1.228 70.156 68.868 0.100 0.000 1.060 164 T HN 0.176 nan 8.240 nan 0.000 0.531 165 D N 0.113 120.607 120.400 0.155 0.000 2.411 165 D HA 0.170 4.810 4.640 0.000 0.000 0.251 165 D C 0.218 176.533 176.300 0.024 0.000 1.201 165 D CA -0.345 53.742 54.000 0.145 0.000 0.996 165 D CB 0.556 41.397 40.800 0.068 0.000 1.101 165 D HN 0.653 nan 8.370 nan 0.000 0.504 166 Q N 0.815 120.555 119.800 -0.099 0.000 2.311 166 Q HA -0.023 4.317 4.340 0.000 0.000 0.272 166 Q C -0.186 175.663 176.000 -0.251 0.000 1.012 166 Q CA -0.039 55.477 55.803 -0.479 0.000 0.891 166 Q CB 0.646 29.149 28.738 -0.392 0.000 1.201 166 Q HN 0.318 nan 8.270 nan 0.000 0.391 167 D N 1.423 121.658 120.400 -0.276 0.000 2.455 167 D HA -0.053 4.587 4.640 0.000 0.000 0.241 167 D C 0.375 176.605 176.300 -0.117 0.000 1.138 167 D CA 0.313 54.220 54.000 -0.156 0.000 0.877 167 D CB 0.955 41.666 40.800 -0.149 0.000 1.187 167 D HN 0.707 nan 8.370 nan 0.000 0.451 168 S N 3.057 118.715 115.700 -0.070 0.000 2.603 168 S HA 0.011 4.481 4.470 0.000 0.000 0.220 168 S C 1.126 175.702 174.600 -0.039 0.000 0.967 168 S CA 0.141 58.316 58.200 -0.043 0.000 0.920 168 S CB 0.469 63.658 63.200 -0.017 0.000 0.773 168 S HN 0.355 nan 8.310 nan 0.000 0.529 169 K N 1.864 122.233 120.400 -0.052 0.000 2.266 169 K HA 0.121 4.441 4.320 0.000 0.000 0.209 169 K C 1.181 177.746 176.600 -0.058 0.000 1.065 169 K CA 1.373 57.633 56.287 -0.045 0.000 0.946 169 K CB -0.589 31.888 32.500 -0.038 0.000 1.069 169 K HN 0.549 nan 8.250 nan 0.000 0.472 170 D N -0.124 120.234 120.400 -0.071 0.000 2.349 170 D HA 0.056 4.696 4.640 0.000 0.000 0.214 170 D C -0.191 176.042 176.300 -0.112 0.000 1.063 170 D CA 0.118 54.072 54.000 -0.077 0.000 0.847 170 D CB 0.281 41.044 40.800 -0.061 0.000 0.933 170 D HN -0.068 nan 8.370 nan 0.000 0.513 171 S N -0.848 114.771 115.700 -0.136 0.000 3.445 171 S HA -0.191 4.279 4.470 0.000 0.000 0.319 171 S C 0.638 175.104 174.600 -0.224 0.000 1.209 171 S CA 1.093 59.181 58.200 -0.186 0.000 0.934 171 S CB -2.560 60.531 63.200 -0.182 0.000 0.999 171 S HN 0.852 nan 8.310 nan 0.000 0.582 172 T N -1.656 112.776 114.554 -0.203 0.000 2.880 172 T HA 0.765 5.115 4.350 0.000 0.000 0.279 172 T C -0.306 174.146 174.700 -0.413 0.000 0.990 172 T CA -0.587 61.420 62.100 -0.155 0.000 0.938 172 T CB 0.941 69.760 68.868 -0.082 0.000 1.206 172 T HN 0.170 nan 8.240 nan 0.000 0.573 173 Y N -1.091 119.030 120.300 -0.297 0.000 2.570 173 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 173 Y C 0.212 175.640 175.900 -0.787 0.000 1.014 173 Y CA -0.846 57.000 58.100 -0.423 0.000 1.063 173 Y CB 2.785 41.022 38.460 -0.371 0.000 1.272 173 Y HN 0.790 nan 8.280 nan 0.000 0.477 174 S N 2.269 117.829 115.700 -0.233 0.000 2.569 174 S HA 0.799 5.269 4.470 0.000 0.000 0.280 174 S C -1.198 173.424 174.600 0.035 0.000 1.111 174 S CA -0.918 57.198 58.200 -0.140 0.000 0.887 174 S CB 1.821 64.978 63.200 -0.071 0.000 1.095 174 S HN 0.620 nan 8.310 nan 0.000 0.476 175 M N 0.361 120.023 119.600 0.104 0.000 2.531 175 M HA 0.796 5.276 4.480 0.000 0.000 0.286 175 M C -1.077 175.256 176.300 0.054 0.000 1.232 175 M CA -0.440 54.805 55.300 -0.092 0.000 0.877 175 M CB 2.204 34.415 32.600 -0.648 0.000 1.726 175 M HN 0.422 nan 8.290 nan 0.000 0.463 176 S N 1.231 116.971 115.700 0.066 0.000 2.473 176 S HA 0.718 5.188 4.470 0.000 0.000 0.307 176 S C -1.296 173.352 174.600 0.080 0.000 1.094 176 S CA -0.503 57.836 58.200 0.232 0.000 1.070 176 S CB 1.487 64.890 63.200 0.338 0.000 1.019 176 S HN 0.817 nan 8.310 nan 0.000 0.480 177 S N 3.470 119.231 115.700 0.102 0.000 2.596 177 S HA 0.614 5.084 4.470 0.000 0.000 0.318 177 S C -0.951 173.801 174.600 0.254 0.000 1.097 177 S CA -0.435 57.872 58.200 0.178 0.000 1.080 177 S CB 0.736 64.068 63.200 0.220 0.000 0.991 177 S HN 0.743 nan 8.310 nan 0.000 0.471 178 T N 5.609 120.240 114.554 0.129 0.000 2.791 178 T HA 0.394 4.744 4.350 0.000 0.000 0.288 178 T C -0.782 173.803 174.700 -0.192 0.000 0.999 178 T CA -0.442 61.642 62.100 -0.027 0.000 0.952 178 T CB 0.953 69.793 68.868 -0.045 0.000 0.938 178 T HN 0.528 nan 8.240 nan 0.000 0.444 179 L N 4.613 125.522 121.223 -0.524 0.000 2.255 179 L HA 0.523 4.863 4.340 0.000 0.000 0.289 179 L C -0.155 176.478 176.870 -0.394 0.000 1.046 179 L CA 0.186 54.615 54.840 -0.686 0.000 0.816 179 L CB 0.348 41.567 42.059 -1.400 0.000 1.197 179 L HN 0.573 nan 8.230 nan 0.000 0.427 180 T N 6.375 120.785 114.554 -0.240 0.000 2.859 180 T HA 0.832 5.182 4.350 0.000 0.000 0.281 180 T C -0.721 173.910 174.700 -0.116 0.000 1.005 180 T CA -0.409 61.593 62.100 -0.164 0.000 1.025 180 T CB 1.391 70.194 68.868 -0.108 0.000 0.977 180 T HN 0.499 nan 8.240 nan 0.000 0.458 181 L N -0.718 120.450 121.223 -0.091 0.000 2.892 181 L HA 0.679 5.019 4.340 0.000 0.000 0.269 181 L C 0.082 176.945 176.870 -0.012 0.000 1.058 181 L CA -1.301 53.520 54.840 -0.031 0.000 0.923 181 L CB 0.078 42.145 42.059 0.015 0.000 1.518 181 L HN 0.644 nan 8.230 nan 0.000 0.402 182 T N -2.849 111.722 114.554 0.028 0.000 2.907 182 T HA 0.271 4.621 4.350 0.000 0.000 0.298 182 T C 0.867 175.615 174.700 0.080 0.000 1.017 182 T CA -0.032 62.091 62.100 0.038 0.000 1.118 182 T CB 1.134 70.028 68.868 0.044 0.000 0.948 182 T HN 0.919 nan 8.240 nan 0.000 0.531 183 K N 1.383 121.822 120.400 0.065 0.000 2.113 183 K HA -0.234 4.086 4.320 0.000 0.000 0.208 183 K C 1.252 177.938 176.600 0.144 0.000 1.047 183 K CA 1.999 58.354 56.287 0.113 0.000 0.928 183 K CB -0.255 32.287 32.500 0.069 0.000 0.716 183 K HN 0.651 nan 8.250 nan 0.000 0.446 184 D N 0.568 121.024 120.400 0.094 0.000 2.092 184 D HA -0.200 4.441 4.640 0.000 0.000 0.193 184 D C 1.815 178.180 176.300 0.108 0.000 0.994 184 D CA 1.404 55.452 54.000 0.079 0.000 0.828 184 D CB -0.180 40.652 40.800 0.053 0.000 0.963 184 D HN 0.456 nan 8.370 nan 0.000 0.450 185 E N -0.802 119.479 120.200 0.135 0.000 2.110 185 E HA -0.233 4.117 4.350 0.000 0.000 0.193 185 E C 2.081 178.860 176.600 0.297 0.000 0.988 185 E CA 0.682 57.197 56.400 0.192 0.000 0.804 185 E CB -0.202 29.596 29.700 0.164 0.000 0.745 185 E HN 0.302 nan 8.360 nan 0.000 0.458 186 Y N 1.234 121.620 120.300 0.143 0.000 2.224 186 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 186 Y C 1.862 177.876 175.900 0.189 0.000 1.146 186 Y CA 1.948 60.145 58.100 0.163 0.000 1.182 186 Y CB -0.057 38.400 38.460 -0.004 0.000 0.983 186 Y HN 0.068 nan 8.280 nan 0.000 0.524 187 E N -0.274 119.938 120.200 0.020 0.000 2.208 187 E HA -0.078 4.272 4.350 0.000 0.000 0.193 187 E C 2.061 178.617 176.600 -0.074 0.000 0.988 187 E CA 0.628 56.978 56.400 -0.083 0.000 0.828 187 E CB -0.045 29.657 29.700 0.003 0.000 0.763 187 E HN 0.360 nan 8.360 nan 0.000 0.478 188 R N -0.453 120.028 120.500 -0.032 0.000 2.328 188 R HA -0.008 4.332 4.340 0.000 0.000 0.207 188 R C -0.002 176.041 176.300 -0.427 0.000 1.056 188 R CA 0.616 56.608 56.100 -0.181 0.000 1.016 188 R CB -0.097 30.104 30.300 -0.165 0.000 0.872 188 R HN 0.265 nan 8.270 nan 0.000 0.471 189 H N -2.653 116.403 119.070 -0.024 0.000 2.907 189 H HA 0.239 4.795 4.556 0.000 0.000 0.361 189 H C 0.398 175.714 175.328 -0.020 0.000 1.194 189 H CA -0.793 55.230 56.048 -0.042 0.000 1.152 189 H CB 1.381 31.092 29.762 -0.085 0.000 1.867 189 H HN -0.194 nan 8.280 nan 0.000 0.561 190 N N -0.268 118.482 118.700 0.084 0.000 2.419 190 N HA -0.015 4.725 4.740 0.000 0.000 0.216 190 N C -0.329 175.216 175.510 0.059 0.000 1.118 190 N CA 0.329 53.430 53.050 0.084 0.000 0.850 190 N CB 0.795 39.298 38.487 0.027 0.000 1.292 190 N HN 0.338 nan 8.380 nan 0.000 0.467 191 S N 0.359 115.961 115.700 -0.163 0.000 2.438 191 S HA 0.434 4.904 4.470 0.000 0.000 0.293 191 S C -1.593 172.636 174.600 -0.619 0.000 1.141 191 S CA -0.445 57.603 58.200 -0.252 0.000 1.080 191 S CB 0.032 63.125 63.200 -0.178 0.000 0.978 191 S HN 0.183 nan 8.310 nan 0.000 0.479 192 Y N 2.628 122.682 120.300 -0.411 0.000 2.326 192 Y HA 0.520 5.070 4.550 0.000 0.000 0.331 192 Y C 0.555 176.303 175.900 -0.253 0.000 0.962 192 Y CA -0.633 57.259 58.100 -0.347 0.000 1.167 192 Y CB 2.103 40.223 38.460 -0.568 0.000 1.148 192 Y HN 0.640 nan 8.280 nan 0.000 0.463 193 T N 2.503 117.085 114.554 0.046 0.000 2.912 193 T HA 0.636 4.986 4.350 0.000 0.000 0.299 193 T C -1.151 173.455 174.700 -0.155 0.000 1.052 193 T CA -0.649 61.436 62.100 -0.026 0.000 0.996 193 T CB 0.480 69.298 68.868 -0.083 0.000 1.070 193 T HN 0.834 nan 8.240 nan 0.000 0.465 194 c N 3.451 121.796 118.600 -0.425 0.000 2.345 194 c HA 0.789 5.359 4.570 0.000 0.000 0.323 194 c C -0.259 173.552 174.090 -0.465 0.000 1.276 194 c CA -0.769 55.055 56.329 -0.842 0.000 1.543 194 c CB 0.109 41.728 42.510 -1.484 0.000 2.211 194 c HN 0.962 nan 8.230 nan 0.000 0.493 195 E N 2.243 122.209 120.200 -0.390 0.000 2.113 195 E HA 0.558 4.908 4.350 0.000 0.000 0.273 195 E C -0.296 176.168 176.600 -0.227 0.000 0.924 195 E CA -0.169 56.087 56.400 -0.240 0.000 0.764 195 E CB 1.838 31.440 29.700 -0.164 0.000 1.104 195 E HN 0.932 nan 8.360 nan 0.000 0.406 196 A N 3.320 126.026 122.820 -0.189 0.000 2.253 196 A HA 0.367 4.687 4.320 0.000 0.000 0.316 196 A C -0.186 177.331 177.584 -0.111 0.000 1.327 196 A CA -0.526 51.408 52.037 -0.172 0.000 0.917 196 A CB 0.717 19.601 19.000 -0.193 0.000 1.162 196 A HN 0.459 nan 8.150 nan 0.000 0.535 197 T N 3.581 118.084 114.554 -0.084 0.000 2.749 197 T HA 0.456 4.806 4.350 0.000 0.000 0.287 197 T C -0.503 174.201 174.700 0.007 0.000 0.970 197 T CA 0.053 62.130 62.100 -0.039 0.000 0.980 197 T CB 0.090 68.935 68.868 -0.039 0.000 0.924 197 T HN 0.715 nan 8.240 nan 0.000 0.456 198 H N 2.031 121.037 119.070 -0.107 0.000 2.930 198 H HA 0.295 4.851 4.556 0.000 0.000 0.371 198 H C 0.881 176.177 175.328 -0.054 0.000 1.169 198 H CA -0.713 55.271 56.048 -0.108 0.000 1.157 198 H CB 1.836 31.499 29.762 -0.165 0.000 1.789 198 H HN 0.600 nan 8.280 nan 0.000 0.547 199 K N 1.224 121.246 120.400 -0.630 0.000 2.144 199 K HA -0.173 4.147 4.320 0.000 0.000 0.209 199 K C 1.268 177.751 176.600 -0.196 0.000 1.047 199 K CA 2.401 58.451 56.287 -0.396 0.000 0.927 199 K CB -0.174 32.053 32.500 -0.454 0.000 0.716 199 K HN 0.665 nan 8.250 nan 0.000 0.454 200 T N -1.989 112.504 114.554 -0.102 0.000 3.155 200 T HA -0.012 4.338 4.350 0.000 0.000 0.264 200 T C 0.723 175.465 174.700 0.069 0.000 1.160 200 T CA 0.500 62.659 62.100 0.098 0.000 1.075 200 T CB -0.014 69.023 68.868 0.281 0.000 0.921 200 T HN 0.143 nan 8.240 nan 0.000 0.533 201 S N -0.275 115.446 115.700 0.035 0.000 2.547 201 S HA 0.471 4.941 4.470 0.000 0.000 0.270 201 S C 0.773 175.372 174.600 -0.002 0.000 1.150 201 S CA -0.103 58.110 58.200 0.022 0.000 0.850 201 S CB 1.568 64.788 63.200 0.034 0.000 1.118 201 S HN 0.342 nan 8.310 nan 0.000 0.461 202 T N -0.082 114.469 114.554 -0.005 0.000 3.057 202 T HA 0.226 4.576 4.350 0.000 0.000 0.254 202 T C 0.736 175.428 174.700 -0.014 0.000 1.094 202 T CA 0.562 62.654 62.100 -0.013 0.000 1.088 202 T CB -0.357 68.504 68.868 -0.011 0.000 0.934 202 T HN 0.815 nan 8.240 nan 0.000 0.497 203 S N 3.080 118.774 115.700 -0.010 0.000 2.429 203 S HA 0.574 5.044 4.470 0.000 0.000 0.302 203 S C -2.822 171.767 174.600 -0.019 0.000 1.115 203 S CA -1.620 56.571 58.200 -0.015 0.000 1.095 203 S CB 1.258 64.451 63.200 -0.012 0.000 0.987 203 S HN 0.178 nan 8.310 nan 0.000 0.474 204 P HA 0.254 nan 4.420 nan 0.000 0.271 204 P C -0.435 176.836 177.300 -0.048 0.000 1.216 204 P CA -0.434 62.641 63.100 -0.042 0.000 0.776 204 P CB 0.540 32.206 31.700 -0.057 0.000 0.881 205 I N 2.336 122.873 120.570 -0.056 0.000 2.496 205 I HA 0.110 4.280 4.170 0.000 0.000 0.285 205 I C 0.333 176.400 176.117 -0.083 0.000 1.080 205 I CA -0.308 60.958 61.300 -0.058 0.000 1.404 205 I CB 0.775 38.740 38.000 -0.058 0.000 1.403 205 I HN 0.043 nan 8.210 nan 0.000 0.539 206 V N 7.293 127.163 119.914 -0.073 0.000 2.444 206 V HA 0.414 4.534 4.120 0.000 0.000 0.294 206 V C -0.105 175.944 176.094 -0.075 0.000 1.022 206 V CA -0.806 61.440 62.300 -0.089 0.000 0.850 206 V CB 1.717 33.496 31.823 -0.073 0.000 0.992 206 V HN 0.555 nan 8.190 nan 0.000 0.426 207 K N 2.509 122.851 120.400 -0.096 0.000 2.324 207 K HA 0.826 5.146 4.320 0.000 0.000 0.253 207 K C -0.562 176.019 176.600 -0.032 0.000 0.932 207 K CA -0.329 55.924 56.287 -0.055 0.000 0.799 207 K CB 2.184 34.647 32.500 -0.061 0.000 1.154 207 K HN 0.690 nan 8.250 nan 0.000 0.425 208 S N 1.680 117.397 115.700 0.029 0.000 2.656 208 S HA 0.837 5.307 4.470 0.000 0.000 0.273 208 S C -1.960 172.746 174.600 0.176 0.000 1.168 208 S CA -0.734 57.494 58.200 0.046 0.000 0.817 208 S CB 0.767 63.954 63.200 -0.022 0.000 1.146 208 S HN 0.452 nan 8.310 nan 0.000 0.475 209 F N 0.606 120.624 119.950 0.113 0.000 2.688 209 F HA 0.641 5.168 4.527 0.000 0.000 0.308 209 F C -1.406 174.493 175.800 0.166 0.000 1.117 209 F CA -0.956 57.110 58.000 0.111 0.000 0.976 209 F CB 0.618 39.678 39.000 0.100 0.000 1.291 209 F HN 0.415 nan 8.300 nan 0.000 0.439 210 N N 2.261 121.167 118.700 0.344 0.000 2.456 210 N HA 0.340 5.080 4.740 0.000 0.000 0.296 210 N C 0.537 176.299 175.510 0.420 0.000 1.102 210 N CA -0.696 52.500 53.050 0.244 0.000 0.924 210 N CB 2.323 40.891 38.487 0.135 0.000 1.186 210 N HN 0.891 nan 8.380 nan 0.000 0.492 211 R N 1.178 121.877 120.500 0.332 0.000 2.237 211 R HA -0.025 4.315 4.340 0.000 0.000 0.219 211 R C 1.032 177.429 176.300 0.163 0.000 1.080 211 R CA 0.895 57.163 56.100 0.281 0.000 0.995 211 R CB 0.108 30.464 30.300 0.092 0.000 0.875 211 R HN 0.478 nan 8.270 nan 0.000 0.462 212 N N 0.969 119.748 118.700 0.131 0.000 2.024 212 N HA -0.147 4.593 4.740 0.000 0.000 0.189 212 N C 0.064 175.626 175.510 0.086 0.000 1.095 212 N CA 1.171 54.271 53.050 0.084 0.000 0.890 212 N CB -0.585 37.942 38.487 0.067 0.000 1.050 212 N HN 0.117 nan 8.380 nan 0.000 0.429 213 E N 0.000 120.252 120.200 0.086 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.442 56.400 0.070 0.000 0.976 213 E CB 0.000 29.754 29.700 0.089 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440