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 1lxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.654 177.584 0.117 0.000 1.274 1 A CA 0.000 52.089 52.037 0.087 0.000 0.836 1 A CB 0.000 19.107 19.000 0.178 0.000 0.831 2 T N -0.961 113.590 114.554 -0.004 0.000 2.867 2 T HA 0.780 5.127 4.350 -0.004 0.000 0.282 2 T C -0.867 173.804 174.700 -0.048 0.000 1.000 2 T CA -0.343 61.764 62.100 0.011 0.000 1.042 2 T CB 0.568 69.401 68.868 -0.058 0.000 0.973 2 T HN 0.610 nan 8.240 nan 0.000 0.465 3 F N 1.119 120.990 119.950 -0.132 0.000 2.496 3 F HA 0.396 4.921 4.527 -0.004 0.000 0.341 3 F C 0.359 176.049 175.800 -0.183 0.000 1.134 3 F CA -1.088 56.833 58.000 -0.131 0.000 0.968 3 F CB 1.906 40.769 39.000 -0.229 0.000 1.205 3 F HN 0.745 nan 8.300 nan 0.000 0.436 4 E N 4.894 125.091 120.200 -0.005 0.000 2.194 4 E HA 0.431 4.779 4.350 -0.004 0.000 0.284 4 E C -0.915 175.663 176.600 -0.037 0.000 1.035 4 E CA -0.248 56.128 56.400 -0.039 0.000 0.836 4 E CB 0.725 30.402 29.700 -0.038 0.000 1.070 4 E HN 0.567 nan 8.360 nan 0.000 0.401 5 I N 5.042 125.587 120.570 -0.042 0.000 2.339 5 I HA 0.251 4.419 4.170 -0.004 0.000 0.290 5 I C -0.730 175.393 176.117 0.010 0.000 0.994 5 I CA -0.930 60.337 61.300 -0.054 0.000 1.191 5 I CB 1.648 39.664 38.000 0.027 0.000 1.343 5 I HN 0.266 nan 8.210 nan 0.000 0.458 6 V N 5.207 125.073 119.914 -0.080 0.000 2.487 6 V HA 0.316 4.433 4.120 -0.004 0.000 0.298 6 V C -0.228 175.884 176.094 0.030 0.000 1.028 6 V CA -0.752 61.541 62.300 -0.012 0.000 0.860 6 V CB 1.916 33.720 31.823 -0.032 0.000 0.991 6 V HN 0.666 nan 8.190 nan 0.000 0.427 7 N N 3.586 122.351 118.700 0.108 0.000 2.500 7 N HA 0.251 4.988 4.740 -0.004 0.000 0.236 7 N C 0.598 176.123 175.510 0.026 0.000 1.022 7 N CA -0.239 52.901 53.050 0.150 0.000 0.935 7 N CB 0.682 39.223 38.487 0.090 0.000 1.147 7 N HN 0.618 nan 8.380 nan 0.000 0.512 8 R N 2.284 122.798 120.500 0.023 0.000 2.317 8 R HA 0.247 4.585 4.340 -0.004 0.000 0.208 8 R C -0.153 176.100 176.300 -0.079 0.000 0.914 8 R CA -0.206 55.883 56.100 -0.019 0.000 1.060 8 R CB -0.172 30.130 30.300 0.004 0.000 1.015 8 R HN 0.516 nan 8.270 nan 0.000 0.498 9 c N 0.494 118.988 118.600 -0.175 0.000 2.700 9 c HA 0.038 4.605 4.570 -0.004 0.000 0.397 9 c C 2.111 175.980 174.090 -0.369 0.000 1.301 9 c CA -0.235 55.839 56.329 -0.426 0.000 2.219 9 c CB 1.398 43.275 42.510 -1.055 0.000 2.699 9 c HN 0.555 nan 8.230 nan 0.000 0.669 10 S N -0.214 115.301 115.700 -0.308 0.000 2.562 10 S HA 0.026 4.494 4.470 -0.004 0.000 0.221 10 S C -0.032 174.545 174.600 -0.038 0.000 0.975 10 S CA 0.216 58.357 58.200 -0.098 0.000 0.918 10 S CB -0.463 62.755 63.200 0.030 0.000 0.772 10 S HN 0.813 nan 8.310 nan 0.000 0.531 11 Y N -0.538 119.762 120.300 -0.000 0.000 2.549 11 Y HA 0.761 5.309 4.550 -0.003 0.000 0.339 11 Y C 0.035 175.892 175.900 -0.071 0.000 1.053 11 Y CA -1.536 56.553 58.100 -0.018 0.000 1.105 11 Y CB 0.072 38.538 38.460 0.010 0.000 1.258 11 Y HN -0.226 nan 8.280 nan 0.000 0.478 12 T N 2.911 117.493 114.554 0.046 0.000 2.930 12 T HA 0.447 4.794 4.350 -0.004 0.000 0.306 12 T C -0.057 174.547 174.700 -0.161 0.000 1.045 12 T CA -0.275 61.698 62.100 -0.212 0.000 1.134 12 T CB 0.475 69.092 68.868 -0.419 0.000 0.961 12 T HN 0.795 nan 8.240 nan 0.000 0.545 13 V N -0.117 119.596 119.914 -0.335 0.000 3.074 13 V HA 0.686 4.804 4.120 -0.004 0.000 0.314 13 V C -1.371 174.508 176.094 -0.358 0.000 1.117 13 V CA -1.330 60.877 62.300 -0.156 0.000 1.014 13 V CB 2.292 33.982 31.823 -0.221 0.000 1.057 13 V HN 0.904 nan 8.190 nan 0.000 0.438 14 W N 1.874 123.118 121.300 -0.093 0.000 2.299 14 W HA 0.738 5.396 4.660 -0.002 0.000 0.319 14 W C 0.343 176.778 176.519 -0.140 0.000 1.008 14 W CA -0.355 56.941 57.345 -0.081 0.000 1.384 14 W CB 1.842 31.319 29.460 0.027 0.000 1.220 14 W HN 1.042 nan 8.180 nan 0.000 0.402 15 A N 2.853 125.693 122.820 0.034 0.000 2.425 15 A HA 0.684 5.001 4.320 -0.004 0.000 0.242 15 A C -0.131 177.427 177.584 -0.043 0.000 1.077 15 A CA 0.094 52.188 52.037 0.095 0.000 0.781 15 A CB 0.541 19.795 19.000 0.423 0.000 1.020 15 A HN 0.675 nan 8.150 nan 0.000 0.494 16 A N 0.044 122.662 122.820 -0.336 0.000 2.515 16 A HA 0.842 5.160 4.320 -0.004 0.000 0.298 16 A C -0.448 176.753 177.584 -0.637 0.000 1.059 16 A CA 0.059 51.670 52.037 -0.709 0.000 0.698 16 A CB 1.502 19.488 19.000 -1.691 0.000 1.289 16 A HN 2.509 nan 8.150 nan 0.000 0.404 17 A N 0.663 123.280 122.820 -0.338 0.000 2.429 17 A HA 0.851 5.169 4.320 -0.004 0.000 0.289 17 A C -0.559 177.075 177.584 0.084 0.000 1.043 17 A CA 0.221 52.221 52.037 -0.062 0.000 0.722 17 A CB 1.184 20.134 19.000 -0.084 0.000 1.243 17 A HN 2.153 nan 8.150 nan 0.000 0.415 18 S N 1.065 116.941 115.700 0.292 0.000 2.565 18 S HA 0.582 5.049 4.470 -0.004 0.000 0.269 18 S C -0.268 174.456 174.600 0.207 0.000 1.153 18 S CA -0.016 58.319 58.200 0.224 0.000 0.835 18 S CB 1.296 64.677 63.200 0.301 0.000 1.122 18 S HN 1.030 nan 8.310 nan 0.000 0.462 19 K N 1.254 121.643 120.400 -0.020 0.000 2.455 19 K HA 0.543 4.860 4.320 -0.004 0.000 0.206 19 K C 1.124 177.505 176.600 -0.365 0.000 1.027 19 K CA 0.228 56.496 56.287 -0.032 0.000 1.113 19 K CB 0.380 32.869 32.500 -0.018 0.000 0.850 19 K HN 1.196 nan 8.250 nan 0.000 0.503 20 G N 2.542 110.728 108.800 -1.023 0.000 2.420 20 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.221 20 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.221 20 G C 0.535 175.091 174.900 -0.574 0.000 1.117 20 G CA 0.402 44.662 45.100 -1.401 0.000 0.657 20 G HN 0.570 nan 8.290 nan 0.000 0.512 21 D N 0.741 120.949 120.400 -0.321 0.000 2.469 21 D HA 0.660 5.298 4.640 -0.004 0.000 0.215 21 D C 0.644 176.869 176.300 -0.124 0.000 1.154 21 D CA 1.127 55.020 54.000 -0.177 0.000 0.832 21 D CB 0.326 41.056 40.800 -0.116 0.000 1.008 21 D HN 1.598 nan 8.370 nan 0.000 0.506 22 A N -0.236 122.505 122.820 -0.132 0.000 2.597 22 A HA 0.680 4.997 4.320 -0.004 0.000 0.292 22 A C -1.050 176.504 177.584 -0.050 0.000 1.057 22 A CA -0.491 51.504 52.037 -0.070 0.000 0.674 22 A CB 0.790 19.763 19.000 -0.045 0.000 1.278 22 A HN 0.349 nan 8.150 nan 0.000 0.416 23 A N 0.578 123.389 122.820 -0.016 0.000 2.386 23 A HA 0.649 4.967 4.320 -0.004 0.000 0.248 23 A C -0.253 177.340 177.584 0.014 0.000 1.082 23 A CA -0.055 51.988 52.037 0.011 0.000 0.789 23 A CB -0.044 18.968 19.000 0.019 0.000 1.025 23 A HN 0.965 nan 8.150 nan 0.000 0.490 24 L N 2.157 123.393 121.223 0.022 0.000 2.296 24 L HA 0.309 4.646 4.340 -0.004 0.000 0.286 24 L C 0.725 177.588 176.870 -0.012 0.000 1.023 24 L CA -0.340 54.502 54.840 0.004 0.000 0.812 24 L CB 0.907 42.965 42.059 -0.002 0.000 1.223 24 L HN 1.101 nan 8.230 nan 0.000 0.421 25 D N 2.550 122.945 120.400 -0.008 0.000 3.393 25 D HA -0.317 4.321 4.640 -0.004 0.000 0.178 25 D C 0.996 177.340 176.300 0.073 0.000 1.201 25 D CA 1.566 55.571 54.000 0.007 0.000 1.086 25 D CB 0.008 40.760 40.800 -0.080 0.000 0.568 25 D HN 0.673 nan 8.370 nan 0.000 0.637 26 A N 0.157 123.082 122.820 0.174 0.000 2.209 26 A HA 0.378 4.696 4.320 -0.004 0.000 0.212 26 A C 1.953 179.628 177.584 0.152 0.000 1.158 26 A CA 2.380 54.526 52.037 0.182 0.000 0.742 26 A CB -0.502 18.651 19.000 0.255 0.000 0.790 26 A HN 1.673 nan 8.150 nan 0.000 0.472 27 G N -2.447 106.459 108.800 0.177 0.000 2.320 27 G HA2 0.128 4.085 3.960 -0.004 0.000 0.242 27 G HA3 0.128 4.085 3.960 -0.004 0.000 0.242 27 G C 0.866 175.831 174.900 0.109 0.000 1.033 27 G CA 0.388 45.549 45.100 0.102 0.000 0.620 27 G HN 2.079 nan 8.290 nan 0.000 0.517 28 G N -1.367 107.530 108.800 0.161 0.000 2.579 28 G HA2 0.743 4.701 3.960 -0.004 0.000 0.292 28 G HA3 0.743 4.701 3.960 -0.004 0.000 0.292 28 G C -1.339 173.344 174.900 -0.361 0.000 1.484 28 G CA 0.330 45.425 45.100 -0.008 0.000 0.813 28 G HN 0.756 nan 8.290 nan 0.000 0.515 29 R N -0.274 119.902 120.500 -0.540 0.000 2.687 29 R HA 0.277 4.615 4.340 -0.004 0.000 0.265 29 R C -1.206 174.815 176.300 -0.464 0.000 1.048 29 R CA -0.729 54.916 56.100 -0.759 0.000 0.884 29 R CB 1.877 31.110 30.300 -1.778 0.000 1.258 29 R HN 0.710 nan 8.270 nan 0.000 0.469 30 Q N 3.102 122.657 119.800 -0.409 0.000 2.332 30 Q HA 0.321 4.659 4.340 -0.004 0.000 0.263 30 Q C -1.115 174.577 176.000 -0.513 0.000 0.979 30 Q CA 0.089 55.508 55.803 -0.640 0.000 0.885 30 Q CB 0.775 29.195 28.738 -0.531 0.000 1.218 30 Q HN 0.439 nan 8.270 nan 0.000 0.405 31 L N 4.888 125.802 121.223 -0.516 0.000 2.377 31 L HA 0.398 4.735 4.340 -0.004 0.000 0.270 31 L C -0.549 176.128 176.870 -0.321 0.000 0.991 31 L CA -0.551 54.116 54.840 -0.289 0.000 0.851 31 L CB 1.555 43.560 42.059 -0.091 0.000 1.218 31 L HN 0.779 nan 8.230 nan 0.000 0.420 32 N N 0.719 119.261 118.700 -0.264 0.000 2.354 32 N HA 0.049 4.786 4.740 -0.004 0.000 0.246 32 N C 0.207 175.629 175.510 -0.147 0.000 1.285 32 N CA -0.187 52.733 53.050 -0.217 0.000 0.925 32 N CB 0.609 39.002 38.487 -0.157 0.000 1.174 32 N HN 0.436 nan 8.380 nan 0.000 0.478 33 S N -0.076 115.549 115.700 -0.125 0.000 2.596 33 S HA 0.205 4.672 4.470 -0.004 0.000 0.298 33 S C 1.226 175.785 174.600 -0.069 0.000 1.255 33 S CA 0.742 58.879 58.200 -0.104 0.000 1.083 33 S CB -0.951 62.197 63.200 -0.087 0.000 0.837 33 S HN 0.799 nan 8.310 nan 0.000 0.499 34 G N 3.731 112.499 108.800 -0.053 0.000 2.213 34 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.236 34 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.236 34 G C -0.094 174.795 174.900 -0.019 0.000 0.991 34 G CA 0.173 45.255 45.100 -0.031 0.000 0.629 34 G HN 0.702 nan 8.290 nan 0.000 0.517 35 E N 0.717 120.901 120.200 -0.027 0.000 2.390 35 E HA 0.537 4.884 4.350 -0.004 0.000 0.261 35 E C -0.305 176.314 176.600 0.031 0.000 1.076 35 E CA 0.335 56.728 56.400 -0.010 0.000 0.905 35 E CB 0.977 30.651 29.700 -0.043 0.000 0.984 35 E HN 0.206 nan 8.360 nan 0.000 0.427 36 S N 1.365 117.099 115.700 0.056 0.000 2.521 36 S HA 0.412 4.879 4.470 -0.004 0.000 0.295 36 S C -1.636 173.076 174.600 0.187 0.000 1.098 36 S CA -0.784 57.473 58.200 0.095 0.000 0.999 36 S CB 0.982 64.214 63.200 0.053 0.000 1.034 36 S HN 0.488 nan 8.310 nan 0.000 0.483 37 W N 2.922 124.211 121.300 -0.018 0.000 2.715 37 W HA 0.546 5.202 4.660 -0.005 0.000 0.331 37 W C -1.259 175.259 176.519 -0.001 0.000 1.031 37 W CA -0.533 56.803 57.345 -0.014 0.000 1.237 37 W CB 0.969 30.418 29.460 -0.018 0.000 1.378 37 W HN 0.466 nan 8.180 nan 0.000 0.454 38 T N 7.691 122.176 114.554 -0.116 0.000 2.767 38 T HA 0.556 4.903 4.350 -0.004 0.000 0.284 38 T C 0.084 174.502 174.700 -0.470 0.000 0.973 38 T CA -0.372 61.578 62.100 -0.250 0.000 0.996 38 T CB 0.385 69.201 68.868 -0.087 0.000 0.927 38 T HN 0.414 nan 8.240 nan 0.000 0.456 39 I N 0.813 121.074 120.570 -0.515 0.000 2.863 39 I HA 0.711 4.879 4.170 -0.004 0.000 0.311 39 I C -0.717 175.298 176.117 -0.169 0.000 1.026 39 I CA -1.227 59.790 61.300 -0.472 0.000 1.077 39 I CB 1.887 39.459 38.000 -0.714 0.000 1.262 39 I HN 0.313 nan 8.210 nan 0.000 0.461 40 N N 2.456 121.089 118.700 -0.111 0.000 2.392 40 N HA 0.590 5.328 4.740 -0.004 0.000 0.283 40 N C -1.332 174.176 175.510 -0.004 0.000 1.003 40 N CA -0.536 52.506 53.050 -0.014 0.000 0.892 40 N CB 2.363 40.846 38.487 -0.008 0.000 1.193 40 N HN 0.411 nan 8.380 nan 0.000 0.487 41 V N 1.341 121.297 119.914 0.069 0.000 2.448 41 V HA 0.247 4.364 4.120 -0.004 0.000 0.295 41 V C 0.222 176.382 176.094 0.111 0.000 1.025 41 V CA -0.857 61.484 62.300 0.069 0.000 0.859 41 V CB 1.478 33.328 31.823 0.045 0.000 0.988 41 V HN 0.667 nan 8.190 nan 0.000 0.431 42 E N 6.191 126.441 120.200 0.083 0.000 2.414 42 E HA 0.127 4.475 4.350 -0.004 0.000 0.263 42 E C -2.343 174.318 176.600 0.102 0.000 1.000 42 E CA -1.248 55.198 56.400 0.077 0.000 0.914 42 E CB 0.846 30.579 29.700 0.055 0.000 0.948 42 E HN 0.414 nan 8.360 nan 0.000 0.444 43 P HA 0.038 nan 4.420 nan 0.000 0.267 43 P C 0.215 177.563 177.300 0.081 0.000 1.200 43 P CA 1.091 64.245 63.100 0.090 0.000 0.772 43 P CB 0.631 32.366 31.700 0.059 0.000 0.855 44 G N 0.889 109.743 108.800 0.091 0.000 2.176 44 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.253 44 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.253 44 G C 0.328 175.278 174.900 0.083 0.000 0.979 44 G CA 0.114 45.253 45.100 0.066 0.000 0.641 44 G HN 0.609 nan 8.290 nan 0.000 0.530 45 T N 0.949 115.579 114.554 0.127 0.000 2.829 45 T HA 0.350 4.698 4.350 -0.004 0.000 0.293 45 T C 0.306 175.083 174.700 0.128 0.000 0.970 45 T CA 0.786 62.964 62.100 0.130 0.000 1.168 45 T CB 0.757 69.741 68.868 0.194 0.000 0.911 45 T HN 0.516 nan 8.240 nan 0.000 0.535 46 N N 1.500 120.238 118.700 0.065 0.000 2.372 46 N HA 0.497 5.234 4.740 -0.004 0.000 0.291 46 N C 0.713 176.221 175.510 -0.003 0.000 1.024 46 N CA 0.387 53.462 53.050 0.041 0.000 0.873 46 N CB 0.933 39.434 38.487 0.023 0.000 1.206 46 N HN 0.755 nan 8.380 nan 0.000 0.486 47 G N 1.646 110.419 108.800 -0.045 0.000 2.198 47 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.257 47 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.257 47 G C 0.392 175.210 174.900 -0.136 0.000 1.042 47 G CA 0.053 45.105 45.100 -0.080 0.000 0.791 47 G HN 0.839 nan 8.290 nan 0.000 0.502 48 G N -0.706 107.834 108.800 -0.434 0.000 2.476 48 G HA2 0.611 4.569 3.960 -0.004 0.000 0.269 48 G HA3 0.611 4.569 3.960 -0.004 0.000 0.269 48 G C -0.104 174.169 174.900 -1.044 0.000 1.195 48 G CA -0.350 44.319 45.100 -0.719 0.000 0.843 48 G HN 0.491 nan 8.290 nan 0.000 0.545 49 K N 0.308 120.459 120.400 -0.414 0.000 2.502 49 K HA 0.504 4.822 4.320 -0.004 0.000 0.257 49 K C -1.287 175.503 176.600 0.317 0.000 0.938 49 K CA -0.652 55.562 56.287 -0.122 0.000 0.819 49 K CB 2.844 35.266 32.500 -0.132 0.000 1.333 49 K HN 0.342 nan 8.250 nan 0.000 0.434 50 I N 1.951 122.729 120.570 0.346 0.000 2.545 50 I HA 0.571 4.739 4.170 -0.004 0.000 0.292 50 I C -1.271 175.138 176.117 0.487 0.000 1.040 50 I CA -0.581 60.908 61.300 0.316 0.000 1.068 50 I CB 1.347 39.391 38.000 0.073 0.000 1.251 50 I HN 0.748 nan 8.210 nan 0.000 0.424 51 W N 4.787 126.199 121.300 0.186 0.000 3.025 51 W HA 0.873 5.531 4.660 -0.003 0.000 0.343 51 W C -1.680 174.936 176.519 0.162 0.000 1.246 51 W CA -1.081 56.376 57.345 0.188 0.000 1.178 51 W CB 0.793 30.293 29.460 0.067 0.000 1.463 51 W HN 0.534 nan 8.180 nan 0.000 0.578 52 A N 1.887 124.730 122.820 0.039 0.000 2.312 52 A HA 0.919 5.237 4.320 -0.004 0.000 0.328 52 A C -0.667 176.913 177.584 -0.007 0.000 1.158 52 A CA -1.086 50.713 52.037 -0.396 0.000 0.821 52 A CB 0.908 19.313 19.000 -0.991 0.000 1.170 52 A HN 0.688 nan 8.150 nan 0.000 0.490 53 R N 0.266 120.782 120.500 0.027 0.000 2.670 53 R HA 0.642 4.979 4.340 -0.004 0.000 0.289 53 R C -0.632 175.798 176.300 0.216 0.000 0.965 53 R CA -0.443 55.757 56.100 0.167 0.000 0.899 53 R CB 2.177 32.597 30.300 0.200 0.000 1.173 53 R HN 0.850 nan 8.270 nan 0.000 0.456 54 T N -1.845 112.792 114.554 0.139 0.000 2.932 54 T HA 0.273 4.621 4.350 -0.004 0.000 0.289 54 T C -0.486 174.223 174.700 0.015 0.000 1.039 54 T CA -0.920 61.270 62.100 0.149 0.000 1.024 54 T CB 1.301 70.187 68.868 0.030 0.000 1.090 54 T HN 0.625 nan 8.240 nan 0.000 0.496 55 D N -0.116 120.304 120.400 0.033 0.000 2.737 55 D HA -0.133 4.504 4.640 -0.004 0.000 0.238 55 D C -0.252 175.768 176.300 -0.467 0.000 1.157 55 D CA 0.287 54.196 54.000 -0.151 0.000 0.694 55 D CB -1.932 38.837 40.800 -0.052 0.000 1.021 55 D HN 0.728 nan 8.370 nan 0.000 0.420 56 c N 0.532 118.489 118.600 -1.072 0.000 2.351 56 c HA 0.666 5.233 4.570 -0.004 0.000 0.359 56 c C 0.284 173.412 174.090 -1.602 0.000 1.193 56 c CA -0.615 54.850 56.329 -1.439 0.000 2.270 56 c CB 0.670 41.909 42.510 -2.118 0.000 2.369 56 c HN 0.318 nan 8.230 nan 0.000 0.553 57 Y N 0.419 120.075 120.300 -1.073 0.000 2.386 57 Y HA 0.632 5.180 4.550 -0.004 0.000 0.334 57 Y C -0.474 174.900 175.900 -0.877 0.000 1.002 57 Y CA -0.434 57.255 58.100 -0.684 0.000 1.068 57 Y CB 1.081 39.309 38.460 -0.387 0.000 1.203 57 Y HN 0.528 nan 8.280 nan 0.000 0.443 58 F N 2.006 121.919 119.950 -0.063 0.000 2.565 58 F HA 0.369 4.894 4.527 -0.004 0.000 0.313 58 F C -0.059 175.745 175.800 0.007 0.000 1.091 58 F CA -1.397 56.574 58.000 -0.047 0.000 0.915 58 F CB 1.537 40.489 39.000 -0.080 0.000 1.208 58 F HN 0.498 nan 8.300 nan 0.000 0.453 59 D N -0.202 120.319 120.400 0.202 0.000 2.478 59 D HA 0.121 4.758 4.640 -0.004 0.000 0.274 59 D C 0.523 176.885 176.300 0.103 0.000 1.234 59 D CA -0.312 53.758 54.000 0.117 0.000 1.069 59 D CB 0.460 41.305 40.800 0.075 0.000 1.113 59 D HN 0.387 nan 8.370 nan 0.000 0.571 60 D N -1.116 119.322 120.400 0.064 0.000 2.263 60 D HA -0.132 4.506 4.640 -0.004 0.000 0.208 60 D C 1.661 177.977 176.300 0.028 0.000 0.971 60 D CA 1.474 55.500 54.000 0.043 0.000 0.867 60 D CB -0.292 40.526 40.800 0.030 0.000 0.929 60 D HN 0.464 nan 8.370 nan 0.000 0.492 61 S N -0.811 114.908 115.700 0.031 0.000 2.558 61 S HA 0.266 4.733 4.470 -0.004 0.000 0.217 61 S C 1.657 176.257 174.600 0.000 0.000 0.975 61 S CA 0.534 58.742 58.200 0.015 0.000 0.912 61 S CB 0.397 63.608 63.200 0.019 0.000 0.776 61 S HN 0.285 nan 8.310 nan 0.000 0.526 62 G N 0.261 109.069 108.800 0.013 0.000 2.142 62 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.225 62 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.225 62 G C -0.084 174.820 174.900 0.005 0.000 1.015 62 G CA 0.029 45.087 45.100 -0.070 0.000 0.716 62 G HN 0.637 nan 8.290 nan 0.000 0.508 63 S N -0.681 115.115 115.700 0.160 0.000 2.503 63 S HA 0.937 5.405 4.470 -0.004 0.000 0.301 63 S C 0.714 175.492 174.600 0.296 0.000 1.087 63 S CA 0.368 58.696 58.200 0.214 0.000 1.042 63 S CB 2.227 65.486 63.200 0.098 0.000 1.043 63 S HN 1.747 nan 8.310 nan 0.000 0.489 64 G N 1.356 110.308 108.800 0.254 0.000 2.586 64 G HA2 0.507 4.465 3.960 -0.004 0.000 0.105 64 G HA3 0.507 4.465 3.960 -0.004 0.000 0.105 64 G C -1.809 173.015 174.900 -0.127 0.000 1.129 64 G CA -0.298 44.789 45.100 -0.022 0.000 1.127 64 G HN 0.745 nan 8.290 nan 0.000 0.532 65 I N -0.744 119.597 120.570 -0.382 0.000 2.908 65 I HA 0.598 4.766 4.170 -0.004 0.000 0.300 65 I C -1.385 174.483 176.117 -0.416 0.000 1.385 65 I CA -0.719 60.423 61.300 -0.263 0.000 1.004 65 I CB 1.949 39.864 38.000 -0.142 0.000 1.309 65 I HN 0.734 nan 8.210 nan 0.000 0.449 66 c N 4.631 123.082 118.600 -0.249 0.000 2.707 66 c HA 0.439 5.007 4.570 -0.004 0.000 0.313 66 c C 1.197 175.225 174.090 -0.102 0.000 1.209 66 c CA -0.716 55.469 56.329 -0.241 0.000 1.635 66 c CB 2.067 44.481 42.510 -0.159 0.000 2.206 66 c HN 0.835 nan 8.230 nan 0.000 0.485 67 K N 0.286 120.636 120.400 -0.083 0.000 2.228 67 K HA 0.010 4.328 4.320 -0.004 0.000 0.202 67 K C 0.707 177.301 176.600 -0.009 0.000 1.051 67 K CA 1.087 57.352 56.287 -0.037 0.000 0.960 67 K CB 0.056 32.538 32.500 -0.031 0.000 0.743 67 K HN 0.902 nan 8.250 nan 0.000 0.458 68 T N -3.662 110.900 114.554 0.012 0.000 2.893 68 T HA 0.498 4.846 4.350 -0.004 0.000 0.293 68 T C 0.663 175.431 174.700 0.113 0.000 1.027 68 T CA -0.258 61.870 62.100 0.047 0.000 0.988 68 T CB 1.955 70.850 68.868 0.046 0.000 1.043 68 T HN 0.259 nan 8.240 nan 0.000 0.461 69 G N 1.799 110.681 108.800 0.136 0.000 2.155 69 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.257 69 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.257 69 G C -0.145 174.984 174.900 0.381 0.000 0.983 69 G CA 0.257 45.532 45.100 0.293 0.000 0.676 69 G HN 1.186 nan 8.290 nan 0.000 0.528 70 D N 0.206 120.725 120.400 0.199 0.000 2.493 70 D HA 0.325 4.962 4.640 -0.004 0.000 0.240 70 D C 1.295 177.728 176.300 0.222 0.000 1.142 70 D CA 0.803 54.912 54.000 0.181 0.000 0.872 70 D CB 0.133 40.979 40.800 0.077 0.000 1.173 70 D HN 0.737 nan 8.370 nan 0.000 0.467 71 c N 3.056 121.813 118.600 0.262 0.000 2.288 71 c HA 0.794 5.361 4.570 -0.004 0.000 0.328 71 c C 1.257 175.438 174.090 0.151 0.000 1.071 71 c CA -0.312 56.165 56.329 0.246 0.000 1.594 71 c CB -0.483 42.243 42.510 0.361 0.000 1.700 71 c HN 0.809 nan 8.230 nan 0.000 0.436 72 G N 1.603 110.467 108.800 0.106 0.000 2.258 72 G HA2 0.200 4.158 3.960 -0.004 0.000 0.274 72 G HA3 0.200 4.158 3.960 -0.004 0.000 0.274 72 G C 1.209 176.159 174.900 0.083 0.000 1.021 72 G CA 0.764 45.907 45.100 0.073 0.000 0.798 72 G HN 2.703 nan 8.290 nan 0.000 0.507 73 G N -1.966 106.901 108.800 0.112 0.000 2.155 73 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.257 73 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.257 73 G C 0.360 175.402 174.900 0.237 0.000 0.983 73 G CA 0.722 45.909 45.100 0.145 0.000 0.676 73 G HN 1.384 nan 8.290 nan 0.000 0.528 74 L N -0.373 120.956 121.223 0.177 0.000 2.322 74 L HA 0.544 4.882 4.340 -0.004 0.000 0.279 74 L C 1.690 178.469 176.870 -0.151 0.000 1.036 74 L CA -1.090 53.780 54.840 0.051 0.000 0.807 74 L CB 1.302 43.364 42.059 0.005 0.000 1.226 74 L HN 0.089 nan 8.230 nan 0.000 0.433 75 L N 2.550 123.394 121.223 -0.633 0.000 2.027 75 L HA 0.006 4.343 4.340 -0.004 0.000 0.206 75 L C 1.185 177.806 176.870 -0.415 0.000 1.074 75 L CA 1.613 55.795 54.840 -1.096 0.000 0.745 75 L CB -0.217 41.170 42.059 -1.120 0.000 0.898 75 L HN 0.478 nan 8.230 nan 0.000 0.433 76 R N 0.218 120.565 120.500 -0.255 0.000 2.408 76 R HA 0.234 4.572 4.340 -0.004 0.000 0.308 76 R C -0.481 175.788 176.300 -0.052 0.000 1.210 76 R CA -0.563 55.465 56.100 -0.119 0.000 1.115 76 R CB -0.218 30.031 30.300 -0.085 0.000 1.127 76 R HN 0.278 nan 8.270 nan 0.000 0.523 77 c N 2.452 121.037 118.600 -0.025 0.000 2.642 77 c HA 0.037 4.605 4.570 -0.004 0.000 0.420 77 c C 1.625 175.745 174.090 0.049 0.000 1.349 77 c CA 0.013 56.370 56.329 0.046 0.000 1.821 77 c CB 0.043 42.606 42.510 0.089 0.000 2.637 77 c HN 0.797 nan 8.230 nan 0.000 0.605 78 K N 1.070 121.498 120.400 0.047 0.000 2.425 78 K HA 0.177 4.495 4.320 -0.004 0.000 0.201 78 K C 0.627 177.204 176.600 -0.038 0.000 1.128 78 K CA 0.209 56.498 56.287 0.003 0.000 1.000 78 K CB 0.487 32.981 32.500 -0.011 0.000 0.961 78 K HN 0.647 nan 8.250 nan 0.000 0.555 79 R N -0.363 120.142 120.500 0.010 0.000 2.930 79 R HA 0.373 4.710 4.340 -0.004 0.000 0.257 79 R C -0.756 175.592 176.300 0.081 0.000 1.107 79 R CA -0.913 55.132 56.100 -0.091 0.000 0.999 79 R CB 0.799 31.070 30.300 -0.048 0.000 1.209 79 R HN -0.206 nan 8.270 nan 0.000 0.486 80 F N 0.092 120.057 119.950 0.026 0.000 2.440 80 F HA 0.305 4.829 4.527 -0.004 0.000 0.323 80 F C 1.431 177.116 175.800 -0.192 0.000 1.192 80 F CA -0.111 57.763 58.000 -0.210 0.000 1.252 80 F CB 0.294 39.101 39.000 -0.322 0.000 1.214 80 F HN 0.510 nan 8.300 nan 0.000 0.578 81 G N 0.497 109.086 108.800 -0.353 0.000 2.451 81 G HA2 0.414 4.372 3.960 -0.004 0.000 0.303 81 G HA3 0.414 4.372 3.960 -0.004 0.000 0.303 81 G C -0.725 174.083 174.900 -0.153 0.000 1.166 81 G CA -0.952 44.087 45.100 -0.103 0.000 0.884 81 G HN 0.619 nan 8.290 nan 0.000 0.514 82 R N 1.499 121.990 120.500 -0.015 0.000 2.401 82 R HA 0.219 4.557 4.340 -0.004 0.000 0.299 82 R C -2.193 174.068 176.300 -0.064 0.000 1.064 82 R CA -0.958 55.122 56.100 -0.034 0.000 1.000 82 R CB 0.414 30.719 30.300 0.008 0.000 0.973 82 R HN 0.215 nan 8.270 nan 0.000 0.438 83 P HA 0.033 nan 4.420 nan 0.000 0.269 83 P C -2.507 174.774 177.300 -0.033 0.000 1.217 83 P CA -0.844 62.210 63.100 -0.078 0.000 0.783 83 P CB 0.297 31.947 31.700 -0.084 0.000 0.898 84 P HA 0.157 nan 4.420 nan 0.000 0.285 84 P C -1.073 176.225 177.300 -0.003 0.000 1.259 84 P CA -0.042 63.065 63.100 0.012 0.000 0.794 84 P CB 0.561 32.312 31.700 0.085 0.000 0.940 85 T N -1.440 113.086 114.554 -0.046 0.000 3.031 85 T HA 0.306 4.653 4.350 -0.004 0.000 0.305 85 T C -0.191 174.475 174.700 -0.056 0.000 0.985 85 T CA -0.619 61.443 62.100 -0.064 0.000 1.008 85 T CB 0.067 68.796 68.868 -0.232 0.000 1.005 85 T HN 0.190 nan 8.240 nan 0.000 0.444 86 T N 4.650 119.172 114.554 -0.054 0.000 2.888 86 T HA 0.417 4.765 4.350 -0.004 0.000 0.301 86 T C 0.078 174.815 174.700 0.063 0.000 1.001 86 T CA -0.345 61.744 62.100 -0.019 0.000 1.147 86 T CB 0.054 68.816 68.868 -0.177 0.000 0.931 86 T HN 0.533 nan 8.240 nan 0.000 0.541 87 L N 2.425 123.681 121.223 0.055 0.000 2.333 87 L HA 0.635 4.972 4.340 -0.004 0.000 0.280 87 L C 0.269 177.193 176.870 0.090 0.000 1.004 87 L CA -1.194 53.673 54.840 0.044 0.000 0.820 87 L CB 1.513 43.506 42.059 -0.109 0.000 1.247 87 L HN 0.680 nan 8.230 nan 0.000 0.416 88 A N 3.674 126.541 122.820 0.079 0.000 2.269 88 A HA 0.579 4.897 4.320 -0.004 0.000 0.302 88 A C -0.333 177.291 177.584 0.067 0.000 1.266 88 A CA -0.361 51.663 52.037 -0.022 0.000 0.894 88 A CB 0.229 18.939 19.000 -0.483 0.000 1.147 88 A HN 0.762 nan 8.150 nan 0.000 0.537 89 E N 1.311 121.661 120.200 0.250 0.000 2.238 89 E HA 0.684 5.032 4.350 -0.004 0.000 0.267 89 E C -1.379 175.440 176.600 0.364 0.000 0.887 89 E CA -0.445 56.003 56.400 0.079 0.000 0.769 89 E CB 2.147 31.822 29.700 -0.041 0.000 1.187 89 E HN 0.642 nan 8.360 nan 0.000 0.416 90 F N -1.684 118.369 119.950 0.172 0.000 2.665 90 F HA 0.632 5.158 4.527 -0.003 0.000 0.308 90 F C -0.941 174.951 175.800 0.153 0.000 1.112 90 F CA -0.942 57.179 58.000 0.202 0.000 0.972 90 F CB 1.548 40.718 39.000 0.283 0.000 1.295 90 F HN 0.124 nan 8.300 nan 0.000 0.440 91 S N 2.804 118.710 115.700 0.343 0.000 2.594 91 S HA 0.756 5.223 4.470 -0.004 0.000 0.296 91 S C -0.979 173.826 174.600 0.342 0.000 1.124 91 S CA -0.689 57.674 58.200 0.271 0.000 1.011 91 S CB 1.326 64.637 63.200 0.184 0.000 1.016 91 S HN 0.630 nan 8.310 nan 0.000 0.485 92 L N 2.798 124.204 121.223 0.306 0.000 2.331 92 L HA 0.572 4.910 4.340 -0.004 0.000 0.275 92 L C 0.128 177.102 176.870 0.175 0.000 1.022 92 L CA -1.013 53.984 54.840 0.262 0.000 0.812 92 L CB 0.623 42.858 42.059 0.294 0.000 1.257 92 L HN 0.684 nan 8.230 nan 0.000 0.435 93 N N 2.006 120.789 118.700 0.138 0.000 2.696 93 N HA -0.163 4.575 4.740 -0.004 0.000 0.256 93 N C -0.763 174.780 175.510 0.056 0.000 1.031 93 N CA 0.506 53.606 53.050 0.085 0.000 0.730 93 N CB -0.629 37.893 38.487 0.059 0.000 0.894 93 N HN 0.612 nan 8.380 nan 0.000 0.544 94 Q N 0.495 120.375 119.800 0.133 0.000 2.431 94 Q HA 0.193 4.531 4.340 -0.004 0.000 0.249 94 Q C 0.038 176.158 176.000 0.201 0.000 1.025 94 Q CA -0.531 55.327 55.803 0.092 0.000 0.835 94 Q CB 0.168 29.066 28.738 0.266 0.000 1.207 94 Q HN 0.332 nan 8.270 nan 0.000 0.490 95 Y N 0.933 121.307 120.300 0.123 0.000 3.305 95 Y HA -0.303 4.245 4.550 -0.004 0.000 0.212 95 Y C 1.320 177.278 175.900 0.097 0.000 1.248 95 Y CA 1.269 59.428 58.100 0.099 0.000 1.359 95 Y CB -1.972 36.546 38.460 0.096 0.000 1.407 95 Y HN 0.934 nan 8.280 nan 0.000 0.572 96 G N -1.842 107.053 108.800 0.158 0.000 2.199 96 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.254 96 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.254 96 G C 0.266 175.210 174.900 0.073 0.000 0.982 96 G CA 0.311 45.476 45.100 0.107 0.000 0.632 96 G HN 0.286 nan 8.290 nan 0.000 0.529 97 K N 0.370 120.826 120.400 0.093 0.000 2.400 97 K HA 0.642 4.959 4.320 -0.004 0.000 0.246 97 K C -1.238 175.307 176.600 -0.091 0.000 0.995 97 K CA -0.794 55.462 56.287 -0.052 0.000 0.840 97 K CB 1.636 34.036 32.500 -0.167 0.000 1.293 97 K HN 0.082 nan 8.250 nan 0.000 0.445 98 D N 0.428 120.698 120.400 -0.217 0.000 2.228 98 D HA 0.405 5.043 4.640 -0.004 0.000 0.247 98 D C -0.830 175.211 176.300 -0.431 0.000 0.995 98 D CA -0.077 53.865 54.000 -0.097 0.000 0.903 98 D CB 0.815 41.677 40.800 0.103 0.000 1.205 98 D HN 0.224 nan 8.370 nan 0.000 0.459 99 Y N 0.430 120.811 120.300 0.135 0.000 2.373 99 Y HA 0.449 4.997 4.550 -0.003 0.000 0.336 99 Y C 0.090 176.056 175.900 0.111 0.000 0.979 99 Y CA -0.996 57.168 58.100 0.108 0.000 1.080 99 Y CB 1.382 39.905 38.460 0.106 0.000 1.190 99 Y HN 0.215 nan 8.280 nan 0.000 0.446 100 I N 0.239 120.896 120.570 0.144 0.000 2.785 100 I HA 0.959 5.127 4.170 -0.004 0.000 0.302 100 I C -1.517 174.694 176.117 0.158 0.000 1.069 100 I CA -0.841 60.507 61.300 0.080 0.000 1.045 100 I CB 2.711 40.419 38.000 -0.487 0.000 1.236 100 I HN 0.636 nan 8.210 nan 0.000 0.429 101 D N 3.310 123.891 120.400 0.301 0.000 2.671 101 D HA 0.560 5.197 4.640 -0.004 0.000 0.273 101 D C -1.412 175.143 176.300 0.426 0.000 1.264 101 D CA -0.608 53.598 54.000 0.343 0.000 0.788 101 D CB 1.600 42.673 40.800 0.454 0.000 1.324 101 D HN 0.625 nan 8.370 nan 0.000 0.424 102 I N 0.448 121.242 120.570 0.374 0.000 2.493 102 I HA 0.560 4.728 4.170 -0.004 0.000 0.298 102 I C -0.565 175.742 176.117 0.316 0.000 0.998 102 I CA -0.779 60.715 61.300 0.324 0.000 1.137 102 I CB 1.933 40.110 38.000 0.296 0.000 1.310 102 I HN 0.420 nan 8.210 nan 0.000 0.445 103 S N 3.618 119.445 115.700 0.211 0.000 2.526 103 S HA 0.439 4.907 4.470 -0.004 0.000 0.293 103 S C -0.214 174.446 174.600 0.100 0.000 1.092 103 S CA -0.635 57.665 58.200 0.168 0.000 0.980 103 S CB 1.128 64.329 63.200 0.001 0.000 1.048 103 S HN 0.695 nan 8.310 nan 0.000 0.483 104 N N 3.361 122.107 118.700 0.076 0.000 2.214 104 N HA 0.316 5.053 4.740 -0.004 0.000 0.214 104 N C 1.024 176.380 175.510 -0.256 0.000 1.132 104 N CA 0.027 53.042 53.050 -0.058 0.000 0.856 104 N CB 0.188 38.638 38.487 -0.062 0.000 1.020 104 N HN 0.576 nan 8.380 nan 0.000 0.509 105 I N 0.599 121.089 120.570 -0.133 0.000 2.454 105 I HA -0.182 3.985 4.170 -0.004 0.000 0.254 105 I C 1.272 177.289 176.117 -0.167 0.000 1.156 105 I CA 1.131 62.351 61.300 -0.134 0.000 1.433 105 I CB 0.127 38.073 38.000 -0.090 0.000 1.082 105 I HN 0.047 nan 8.210 nan 0.000 0.432 106 K N 1.396 121.690 120.400 -0.176 0.000 2.576 106 K HA 0.347 4.665 4.320 -0.004 0.000 0.209 106 K C 0.432 176.954 176.600 -0.131 0.000 1.049 106 K CA 0.293 56.481 56.287 -0.164 0.000 1.140 106 K CB 0.343 32.717 32.500 -0.209 0.000 0.871 106 K HN 0.346 nan 8.250 nan 0.000 0.479 107 G N 1.481 110.179 108.800 -0.170 0.000 2.698 107 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.225 107 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.225 107 G C -1.209 173.790 174.900 0.165 0.000 1.345 107 G CA -0.738 44.343 45.100 -0.032 0.000 0.871 107 G HN 0.207 nan 8.290 nan 0.000 0.540 108 F N 1.197 121.258 119.950 0.185 0.000 2.561 108 F HA 0.640 5.165 4.527 -0.004 0.000 0.313 108 F C 0.788 176.698 175.800 0.184 0.000 1.126 108 F CA -0.086 58.047 58.000 0.222 0.000 0.918 108 F CB 1.548 40.773 39.000 0.375 0.000 1.199 108 F HN 0.755 nan 8.300 nan 0.000 0.444 109 N N 2.514 121.066 118.700 -0.247 0.000 2.529 109 N HA 0.311 5.048 4.740 -0.004 0.000 0.231 109 N C -1.377 173.985 175.510 -0.246 0.000 1.072 109 N CA -0.138 52.855 53.050 -0.096 0.000 0.854 109 N CB 1.165 39.640 38.487 -0.020 0.000 1.465 109 N HN 0.225 nan 8.380 nan 0.000 0.452 110 V N 2.256 121.839 119.914 -0.551 0.000 2.760 110 V HA 0.502 4.619 4.120 -0.004 0.000 0.309 110 V C -2.485 173.373 176.094 -0.394 0.000 1.077 110 V CA -1.840 60.313 62.300 -0.245 0.000 0.910 110 V CB 2.272 34.059 31.823 -0.061 0.000 1.008 110 V HN 0.099 nan 8.190 nan 0.000 0.424 111 P HA 0.401 nan 4.420 nan 0.000 0.272 111 P C -1.065 176.389 177.300 0.256 0.000 1.223 111 P CA -0.275 63.009 63.100 0.306 0.000 0.784 111 P CB 0.970 32.925 31.700 0.425 0.000 0.923 112 M N -0.351 119.404 119.600 0.258 0.000 2.520 112 M HA 0.538 5.015 4.480 -0.004 0.000 0.280 112 M C -1.489 174.917 176.300 0.176 0.000 1.232 112 M CA -0.806 54.618 55.300 0.207 0.000 0.892 112 M CB 2.350 35.076 32.600 0.210 0.000 1.728 112 M HN 0.060 nan 8.290 nan 0.000 0.475 113 N N 0.972 119.744 118.700 0.119 0.000 2.321 113 N HA 0.719 5.456 4.740 -0.004 0.000 0.299 113 N C -2.231 173.397 175.510 0.197 0.000 1.048 113 N CA -0.511 52.625 53.050 0.142 0.000 0.836 113 N CB 1.668 40.213 38.487 0.096 0.000 1.269 113 N HN 0.671 nan 8.380 nan 0.000 0.486 114 F N 3.008 122.987 119.950 0.048 0.000 2.577 114 F HA 0.576 5.100 4.527 -0.005 0.000 0.344 114 F C -1.277 174.564 175.800 0.070 0.000 1.145 114 F CA -0.855 57.177 58.000 0.053 0.000 0.996 114 F CB 0.583 39.634 39.000 0.085 0.000 1.248 114 F HN 0.365 nan 8.300 nan 0.000 0.447 115 S N 6.956 122.797 115.700 0.235 0.000 2.570 115 S HA 0.651 5.118 4.470 -0.004 0.000 0.286 115 S C -2.869 171.774 174.600 0.072 0.000 1.099 115 S CA -1.306 56.929 58.200 0.057 0.000 0.913 115 S CB 2.911 66.135 63.200 0.039 0.000 1.085 115 S HN 0.417 nan 8.310 nan 0.000 0.480 116 P HA 0.208 nan 4.420 nan 0.000 0.278 116 P C 0.209 177.376 177.300 -0.222 0.000 1.238 116 P CA -0.271 62.676 63.100 -0.255 0.000 0.794 116 P CB 0.602 32.134 31.700 -0.279 0.000 0.955 117 T N -2.785 111.584 114.554 -0.308 0.000 3.054 117 T HA 0.145 4.493 4.350 -0.004 0.000 0.255 117 T C 0.718 175.292 174.700 -0.210 0.000 1.035 117 T CA 0.024 62.000 62.100 -0.207 0.000 0.941 117 T CB -0.621 68.134 68.868 -0.187 0.000 1.026 117 T HN 0.547 nan 8.240 nan 0.000 0.533 118 T N 0.348 114.741 114.554 -0.268 0.000 2.926 118 T HA 0.769 5.117 4.350 -0.004 0.000 0.289 118 T C -0.312 174.275 174.700 -0.187 0.000 1.054 118 T CA -1.322 60.647 62.100 -0.219 0.000 1.015 118 T CB 1.856 70.569 68.868 -0.257 0.000 1.167 118 T HN 0.307 nan 8.240 nan 0.000 0.526 119 R N -0.236 120.179 120.500 -0.142 0.000 2.583 119 R HA 0.742 5.079 4.340 -0.004 0.000 0.268 119 R C 1.288 177.521 176.300 -0.112 0.000 1.101 119 R CA -0.088 55.944 56.100 -0.113 0.000 1.180 119 R CB -0.718 29.531 30.300 -0.084 0.000 1.128 119 R HN 1.370 nan 8.270 nan 0.000 0.568 120 G N -2.043 106.704 108.800 -0.088 0.000 2.211 120 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.201 120 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.201 120 G C -0.017 174.838 174.900 -0.074 0.000 0.997 120 G CA -0.258 44.794 45.100 -0.079 0.000 0.652 120 G HN 1.236 nan 8.290 nan 0.000 0.500 121 c N -1.355 117.198 118.600 -0.078 0.000 3.275 121 c HA 0.913 5.481 4.570 -0.004 0.000 0.340 121 c C -0.198 173.854 174.090 -0.063 0.000 1.366 121 c CA -0.674 55.616 56.329 -0.066 0.000 1.227 121 c CB 1.031 43.498 42.510 -0.073 0.000 1.512 121 c HN 1.162 nan 8.230 nan 0.000 0.461 122 R N 1.550 122.021 120.500 -0.049 0.000 2.700 122 R HA 0.880 5.217 4.340 -0.004 0.000 0.253 122 R C 0.251 176.523 176.300 -0.048 0.000 1.091 122 R CA 0.196 56.271 56.100 -0.042 0.000 1.104 122 R CB -0.278 30.007 30.300 -0.026 0.000 1.202 122 R HN 1.504 nan 8.270 nan 0.000 0.532 123 G N -0.757 108.022 108.800 -0.034 0.000 2.522 123 G HA2 0.549 4.507 3.960 -0.004 0.000 0.304 123 G HA3 0.549 4.507 3.960 -0.004 0.000 0.304 123 G C -0.803 174.096 174.900 -0.000 0.000 1.210 123 G CA -0.406 44.675 45.100 -0.031 0.000 0.960 123 G HN 0.687 nan 8.290 nan 0.000 0.497 124 V N -2.304 117.629 119.914 0.031 0.000 2.914 124 V HA 0.930 5.048 4.120 -0.004 0.000 0.314 124 V C -0.443 175.732 176.094 0.135 0.000 1.084 124 V CA -1.297 61.051 62.300 0.080 0.000 0.963 124 V CB 1.884 33.768 31.823 0.102 0.000 1.025 124 V HN 0.992 nan 8.190 nan 0.000 0.432 125 R N 1.620 122.199 120.500 0.130 0.000 2.604 125 R HA 0.728 5.065 4.340 -0.004 0.000 0.270 125 R C -1.993 174.403 176.300 0.161 0.000 1.052 125 R CA -0.359 55.831 56.100 0.149 0.000 0.902 125 R CB 2.025 32.393 30.300 0.114 0.000 1.233 125 R HN 1.072 nan 8.270 nan 0.000 0.455 126 c N 3.937 122.663 118.600 0.211 0.000 2.801 126 c HA 0.731 5.299 4.570 -0.004 0.000 0.296 126 c C 0.221 174.500 174.090 0.314 0.000 1.054 126 c CA 0.074 56.552 56.329 0.249 0.000 1.442 126 c CB 0.224 42.930 42.510 0.327 0.000 1.860 126 c HN 0.869 nan 8.230 nan 0.000 0.459 127 A N 3.515 126.468 122.820 0.221 0.000 2.545 127 A HA 0.722 5.040 4.320 -0.004 0.000 0.263 127 A C 1.041 178.732 177.584 0.178 0.000 1.202 127 A CA 0.632 52.809 52.037 0.232 0.000 0.959 127 A CB -0.112 18.988 19.000 0.168 0.000 1.124 127 A HN 1.291 nan 8.150 nan 0.000 0.543 128 A N 0.055 122.931 122.820 0.093 0.000 2.386 128 A HA 0.395 4.712 4.320 -0.004 0.000 0.246 128 A C 0.128 177.694 177.584 -0.029 0.000 1.089 128 A CA 0.074 52.113 52.037 0.004 0.000 0.790 128 A CB 0.053 19.006 19.000 -0.078 0.000 1.042 128 A HN 0.170 nan 8.150 nan 0.000 0.497 129 D N 1.122 121.508 120.400 -0.022 0.000 2.688 129 D HA 0.200 4.838 4.640 -0.004 0.000 0.228 129 D C 0.967 177.212 176.300 -0.092 0.000 1.116 129 D CA 0.068 54.071 54.000 0.005 0.000 1.023 129 D CB -0.653 40.177 40.800 0.051 0.000 1.100 129 D HN 0.424 nan 8.370 nan 0.000 0.487 130 I N 0.559 120.902 120.570 -0.379 0.000 2.286 130 I HA -0.259 3.909 4.170 -0.004 0.000 0.248 130 I C 2.117 178.203 176.117 -0.051 0.000 1.115 130 I CA 0.526 61.587 61.300 -0.397 0.000 1.392 130 I CB 0.183 37.527 38.000 -1.093 0.000 1.065 130 I HN 0.190 nan 8.210 nan 0.000 0.418 131 V N 0.790 120.739 119.914 0.059 0.000 2.358 131 V HA -0.198 3.920 4.120 -0.004 0.000 0.246 131 V C 2.574 178.716 176.094 0.081 0.000 1.047 131 V CA 2.130 64.524 62.300 0.157 0.000 1.035 131 V CB -1.377 30.589 31.823 0.238 0.000 0.658 131 V HN 0.560 nan 8.190 nan 0.000 0.452 132 G N -0.942 107.902 108.800 0.075 0.000 2.432 132 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.219 132 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.219 132 G C 1.397 176.315 174.900 0.030 0.000 1.135 132 G CA 0.408 45.537 45.100 0.049 0.000 0.767 132 G HN 0.493 nan 8.290 nan 0.000 0.550 133 Q N -0.579 119.253 119.800 0.053 0.000 2.360 133 Q HA 0.106 4.444 4.340 -0.004 0.000 0.202 133 Q C 0.912 176.869 176.000 -0.071 0.000 0.915 133 Q CA -0.369 55.473 55.803 0.066 0.000 0.943 133 Q CB -0.283 28.564 28.738 0.182 0.000 1.064 133 Q HN 0.380 nan 8.270 nan 0.000 0.511 134 c N 3.738 122.257 118.600 -0.135 0.000 2.538 134 c HA 0.078 4.646 4.570 -0.004 0.000 0.408 134 c C -1.897 171.896 174.090 -0.495 0.000 1.421 134 c CA -1.082 54.984 56.329 -0.439 0.000 1.642 134 c CB -0.149 42.264 42.510 -0.162 0.000 2.553 134 c HN 0.189 nan 8.230 nan 0.000 0.604 135 P HA 0.125 nan 4.420 nan 0.000 0.266 135 P C 0.333 177.522 177.300 -0.185 0.000 1.195 135 P CA 0.594 63.470 63.100 -0.373 0.000 0.768 135 P CB 0.504 32.032 31.700 -0.286 0.000 0.838 136 A N 4.383 127.146 122.820 -0.096 0.000 1.903 136 A HA -0.273 4.045 4.320 -0.004 0.000 0.219 136 A C 1.772 179.335 177.584 -0.035 0.000 1.191 136 A CA 1.777 53.782 52.037 -0.052 0.000 0.638 136 A CB -1.005 17.982 19.000 -0.021 0.000 0.823 136 A HN 0.555 nan 8.150 nan 0.000 0.451 137 K N -0.715 119.694 120.400 0.015 0.000 2.362 137 K HA 0.088 4.406 4.320 -0.004 0.000 0.200 137 K C 1.294 177.826 176.600 -0.112 0.000 1.046 137 K CA 0.794 57.097 56.287 0.026 0.000 0.952 137 K CB -0.185 32.452 32.500 0.228 0.000 0.753 137 K HN 0.508 nan 8.250 nan 0.000 0.466 138 L N 0.494 121.631 121.223 -0.143 0.000 2.585 138 L HA 0.071 4.408 4.340 -0.004 0.000 0.226 138 L C 0.136 176.946 176.870 -0.101 0.000 1.113 138 L CA -0.030 54.705 54.840 -0.175 0.000 0.876 138 L CB 0.071 42.033 42.059 -0.161 0.000 1.072 138 L HN -0.031 nan 8.230 nan 0.000 0.468 139 K N 1.843 122.190 120.400 -0.088 0.000 2.451 139 K HA 0.235 4.553 4.320 -0.004 0.000 0.280 139 K C 0.229 176.801 176.600 -0.046 0.000 1.020 139 K CA -0.239 56.018 56.287 -0.050 0.000 1.008 139 K CB 0.804 33.275 32.500 -0.048 0.000 0.917 139 K HN 0.048 nan 8.250 nan 0.000 0.478 140 A N 5.409 128.218 122.820 -0.018 0.000 2.276 140 A HA 0.282 4.600 4.320 -0.004 0.000 0.300 140 A C -1.778 175.792 177.584 -0.023 0.000 1.235 140 A CA -1.534 50.488 52.037 -0.026 0.000 0.867 140 A CB 0.482 19.479 19.000 -0.005 0.000 1.137 140 A HN 0.521 nan 8.150 nan 0.000 0.527 141 P HA -0.096 nan 4.420 nan 0.000 0.219 141 P C 1.459 178.746 177.300 -0.022 0.000 1.146 141 P CA 1.690 64.774 63.100 -0.027 0.000 0.808 141 P CB 0.319 32.000 31.700 -0.033 0.000 0.779 142 G N -1.578 107.209 108.800 -0.022 0.000 2.920 142 G HA2 0.374 4.331 3.960 -0.004 0.000 0.208 142 G HA3 0.374 4.331 3.960 -0.004 0.000 0.208 142 G C 0.497 175.390 174.900 -0.013 0.000 1.159 142 G CA 0.397 45.485 45.100 -0.019 0.000 0.784 142 G HN 0.563 nan 8.290 nan 0.000 0.535 143 G N -2.011 106.786 108.800 -0.005 0.000 2.697 143 G HA2 0.540 4.498 3.960 -0.004 0.000 0.684 143 G HA3 0.540 4.498 3.960 -0.004 0.000 0.684 143 G C 0.217 175.136 174.900 0.032 0.000 1.274 143 G CA -0.049 45.053 45.100 0.004 0.000 0.806 143 G HN 2.045 nan 8.290 nan 0.000 0.644 144 G N -1.214 107.626 108.800 0.066 0.000 2.685 144 G HA2 0.301 4.258 3.960 -0.004 0.000 0.387 144 G HA3 0.301 4.258 3.960 -0.004 0.000 0.387 144 G C 0.183 175.175 174.900 0.154 0.000 1.324 144 G CA 0.476 45.659 45.100 0.138 0.000 0.878 144 G HN 2.487 nan 8.290 nan 0.000 0.527 145 c N 1.707 120.459 118.600 0.253 0.000 2.321 145 c HA 0.642 5.209 4.570 -0.004 0.000 0.323 145 c C 0.299 174.577 174.090 0.312 0.000 1.191 145 c CA -1.317 55.164 56.329 0.254 0.000 1.455 145 c CB -0.791 41.911 42.510 0.319 0.000 2.083 145 c HN 0.699 nan 8.230 nan 0.000 0.442 146 N N 3.779 122.576 118.700 0.160 0.000 2.453 146 N HA 0.143 4.880 4.740 -0.004 0.000 0.253 146 N C -0.058 175.552 175.510 0.166 0.000 1.252 146 N CA 0.346 53.453 53.050 0.094 0.000 0.917 146 N CB 0.890 39.349 38.487 -0.046 0.000 1.117 146 N HN 0.777 nan 8.380 nan 0.000 0.442 147 D N -0.533 119.876 120.400 0.015 0.000 2.358 147 D HA 0.113 4.751 4.640 -0.004 0.000 0.244 147 D C 0.541 176.782 176.300 -0.098 0.000 1.163 147 D CA -0.513 53.444 54.000 -0.070 0.000 0.945 147 D CB 0.884 41.577 40.800 -0.178 0.000 1.152 147 D HN 0.407 nan 8.370 nan 0.000 0.451 148 A N 1.038 123.770 122.820 -0.146 0.000 2.015 148 A HA -0.125 4.192 4.320 -0.004 0.000 0.219 148 A C 2.346 179.855 177.584 -0.126 0.000 1.163 148 A CA 1.188 53.005 52.037 -0.366 0.000 0.646 148 A CB -0.985 17.479 19.000 -0.893 0.000 0.806 148 A HN 0.775 nan 8.150 nan 0.000 0.448 149 c N -1.002 117.613 118.600 0.025 0.000 2.432 149 c HA -0.100 4.467 4.570 -0.004 0.000 0.277 149 c C 2.859 176.980 174.090 0.052 0.000 1.249 149 c CA 2.070 58.485 56.329 0.145 0.000 1.725 149 c CB -1.448 41.135 42.510 0.121 0.000 2.028 149 c HN 0.576 nan 8.230 nan 0.000 0.477 150 T N 0.594 115.129 114.554 -0.031 0.000 2.699 150 T HA -0.160 4.188 4.350 -0.004 0.000 0.268 150 T C 1.744 176.364 174.700 -0.133 0.000 1.036 150 T CA 2.115 64.172 62.100 -0.071 0.000 1.147 150 T CB -0.286 68.531 68.868 -0.087 0.000 0.862 150 T HN 0.485 nan 8.240 nan 0.000 0.446 151 V N -0.180 119.587 119.914 -0.245 0.000 2.407 151 V HA 0.022 4.139 4.120 -0.004 0.000 0.245 151 V C 1.790 177.545 176.094 -0.565 0.000 1.041 151 V CA 1.490 63.480 62.300 -0.517 0.000 1.040 151 V CB -0.464 30.821 31.823 -0.898 0.000 0.671 151 V HN 0.418 nan 8.190 nan 0.000 0.455 152 F N -1.405 118.553 119.950 0.014 0.000 2.717 152 F HA 0.310 4.835 4.527 -0.004 0.000 0.297 152 F C 1.094 176.977 175.800 0.140 0.000 1.113 152 F CA -0.427 57.645 58.000 0.120 0.000 1.319 152 F CB 0.053 39.219 39.000 0.277 0.000 1.097 152 F HN -0.020 nan 8.300 nan 0.000 0.595 153 Q N 1.572 121.535 119.800 0.271 0.000 2.463 153 Q HA -0.177 4.161 4.340 -0.004 0.000 0.299 153 Q C 0.128 176.234 176.000 0.176 0.000 1.353 153 Q CA 1.153 57.063 55.803 0.178 0.000 0.828 153 Q CB -2.428 26.371 28.738 0.102 0.000 1.157 153 Q HN 0.523 nan 8.270 nan 0.000 0.436 154 T N -4.933 109.752 114.554 0.219 0.000 2.945 154 T HA 0.559 4.907 4.350 -0.004 0.000 0.286 154 T C 1.278 176.008 174.700 0.050 0.000 1.025 154 T CA -0.121 62.030 62.100 0.086 0.000 1.039 154 T CB 1.874 70.715 68.868 -0.046 0.000 1.068 154 T HN 0.001 nan 8.240 nan 0.000 0.497 155 S N 0.355 116.057 115.700 0.004 0.000 2.382 155 S HA -0.112 4.356 4.470 -0.004 0.000 0.228 155 S C 1.851 176.447 174.600 -0.006 0.000 1.027 155 S CA 1.466 59.671 58.200 0.008 0.000 0.991 155 S CB -0.480 62.717 63.200 -0.005 0.000 0.823 155 S HN 0.903 nan 8.310 nan 0.000 0.469 156 E N 0.475 120.617 120.200 -0.096 0.000 2.072 156 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 156 E C 1.525 178.103 176.600 -0.037 0.000 0.985 156 E CA 1.335 57.655 56.400 -0.134 0.000 0.801 156 E CB -0.260 29.258 29.700 -0.303 0.000 0.750 156 E HN 0.583 nan 8.360 nan 0.000 0.452 157 Y N -0.891 119.467 120.300 0.095 0.000 2.337 157 Y HA -0.034 4.514 4.550 -0.004 0.000 0.293 157 Y C 2.359 178.330 175.900 0.118 0.000 1.123 157 Y CA 0.524 58.700 58.100 0.128 0.000 1.201 157 Y CB -0.497 38.064 38.460 0.169 0.000 1.011 157 Y HN 0.187 nan 8.280 nan 0.000 0.545 158 c N -2.175 116.567 118.600 0.235 0.000 2.618 158 c HA 0.151 4.719 4.570 -0.004 0.000 0.264 158 c C 1.307 175.465 174.090 0.114 0.000 1.334 158 c CA -0.395 56.025 56.329 0.151 0.000 1.731 158 c CB -1.583 40.995 42.510 0.113 0.000 1.852 158 c HN 0.697 nan 8.230 nan 0.000 0.566 159 c N 1.642 120.315 118.600 0.122 0.000 4.356 159 c HA -0.197 4.371 4.570 -0.004 0.000 0.296 159 c C 1.846 175.974 174.090 0.063 0.000 1.424 159 c CA 1.016 57.407 56.329 0.104 0.000 2.000 159 c CB -3.266 39.324 42.510 0.132 0.000 1.262 159 c HN 0.766 nan 8.230 nan 0.000 0.789 160 T N 0.846 115.431 114.554 0.051 0.000 2.665 160 T HA -0.268 4.080 4.350 -0.004 0.000 0.268 160 T C 1.764 176.480 174.700 0.027 0.000 1.035 160 T CA 2.549 64.670 62.100 0.035 0.000 1.151 160 T CB -0.281 68.606 68.868 0.031 0.000 0.862 160 T HN 0.958 nan 8.240 nan 0.000 0.438 161 T N -1.213 113.357 114.554 0.026 0.000 2.942 161 T HA 0.321 4.669 4.350 -0.004 0.000 0.265 161 T C 1.837 176.552 174.700 0.025 0.000 1.062 161 T CA 1.132 63.244 62.100 0.021 0.000 1.139 161 T CB -0.300 68.578 68.868 0.017 0.000 0.883 161 T HN 0.677 nan 8.240 nan 0.000 0.468 162 G N 2.157 110.979 108.800 0.036 0.000 2.138 162 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.193 162 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.193 162 G C 0.480 175.410 174.900 0.049 0.000 0.998 162 G CA 0.281 45.405 45.100 0.040 0.000 0.668 162 G HN 0.809 nan 8.290 nan 0.000 0.516 163 K N -0.269 120.162 120.400 0.052 0.000 2.469 163 K HA 0.387 4.705 4.320 -0.004 0.000 0.204 163 K C 1.342 177.985 176.600 0.072 0.000 1.047 163 K CA 0.243 56.562 56.287 0.055 0.000 1.072 163 K CB -0.288 32.231 32.500 0.033 0.000 0.863 163 K HN 0.840 nan 8.250 nan 0.000 0.530 164 c N 0.665 119.324 118.600 0.097 0.000 2.741 164 c HA 0.634 5.202 4.570 -0.004 0.000 0.403 164 c C 0.996 175.178 174.090 0.153 0.000 1.282 164 c CA -0.315 56.079 56.329 0.108 0.000 2.053 164 c CB -0.009 42.593 42.510 0.153 0.000 2.731 164 c HN 0.474 nan 8.230 nan 0.000 0.680 165 G N 1.500 110.322 108.800 0.035 0.000 3.013 165 G HA2 0.811 4.769 3.960 -0.004 0.000 0.278 165 G HA3 0.811 4.769 3.960 -0.004 0.000 0.278 165 G C -2.868 171.767 174.900 -0.442 0.000 1.353 165 G CA -1.160 43.915 45.100 -0.042 0.000 1.043 165 G HN 0.767 nan 8.290 nan 0.000 0.523 166 P HA 0.264 nan 4.420 nan 0.000 0.272 166 P C -0.142 176.983 177.300 -0.292 0.000 1.230 166 P CA 0.156 62.816 63.100 -0.733 0.000 0.788 166 P CB 1.179 32.689 31.700 -0.317 0.000 0.949 167 T N -3.353 111.110 114.554 -0.152 0.000 2.838 167 T HA 0.287 4.635 4.350 -0.004 0.000 0.292 167 T C 1.013 175.722 174.700 0.014 0.000 1.113 167 T CA -0.700 61.405 62.100 0.009 0.000 1.008 167 T CB 1.424 70.443 68.868 0.251 0.000 1.259 167 T HN 0.316 nan 8.240 nan 0.000 0.520 168 E N -0.358 119.804 120.200 -0.063 0.000 2.085 168 E HA -0.144 4.203 4.350 -0.004 0.000 0.194 168 E C 1.342 177.916 176.600 -0.044 0.000 0.994 168 E CA 1.562 57.884 56.400 -0.131 0.000 0.801 168 E CB -0.276 29.238 29.700 -0.310 0.000 0.743 168 E HN 0.664 nan 8.360 nan 0.000 0.453 169 Y N 0.654 121.028 120.300 0.125 0.000 2.163 169 Y HA -0.189 4.358 4.550 -0.004 0.000 0.288 169 Y C 2.903 179.013 175.900 0.350 0.000 1.136 169 Y CA 1.294 59.502 58.100 0.180 0.000 1.147 169 Y CB -0.851 37.651 38.460 0.071 0.000 0.987 169 Y HN 0.071 nan 8.280 nan 0.000 0.509 170 S N 0.370 116.324 115.700 0.423 0.000 2.382 170 S HA -0.194 4.273 4.470 -0.004 0.000 0.228 170 S C 1.982 176.789 174.600 0.345 0.000 1.027 170 S CA 1.043 59.491 58.200 0.414 0.000 0.991 170 S CB -0.459 62.884 63.200 0.239 0.000 0.823 170 S HN 0.417 nan 8.310 nan 0.000 0.469 171 R N -0.188 120.440 120.500 0.214 0.000 2.120 171 R HA 0.018 4.355 4.340 -0.004 0.000 0.234 171 R C 2.110 178.489 176.300 0.132 0.000 1.123 171 R CA 1.436 57.620 56.100 0.141 0.000 0.975 171 R CB -0.554 29.792 30.300 0.076 0.000 0.866 171 R HN 0.598 nan 8.270 nan 0.000 0.446 172 F N 0.804 120.786 119.950 0.053 0.000 2.075 172 F HA -0.184 4.340 4.527 -0.004 0.000 0.297 172 F C 1.619 177.363 175.800 -0.092 0.000 1.113 172 F CA 1.379 59.339 58.000 -0.066 0.000 1.218 172 F CB -0.452 38.452 39.000 -0.161 0.000 0.984 172 F HN -0.173 nan 8.300 nan 0.000 0.472 173 F N 0.767 120.566 119.950 -0.251 0.000 2.171 173 F HA -0.122 4.402 4.527 -0.004 0.000 0.300 173 F C 2.400 178.067 175.800 -0.221 0.000 1.090 173 F CA 1.727 59.530 58.000 -0.329 0.000 1.293 173 F CB -0.808 38.202 39.000 0.016 0.000 1.013 173 F HN -0.059 nan 8.300 nan 0.000 0.486 174 K N 0.688 121.145 120.400 0.094 0.000 2.097 174 K HA -0.124 4.194 4.320 -0.004 0.000 0.205 174 K C 2.167 178.748 176.600 -0.031 0.000 1.050 174 K CA 1.061 57.383 56.287 0.057 0.000 0.938 174 K CB -0.239 32.325 32.500 0.107 0.000 0.718 174 K HN 0.089 nan 8.250 nan 0.000 0.442 175 R N -0.230 120.217 120.500 -0.088 0.000 2.066 175 R HA -0.033 4.304 4.340 -0.004 0.000 0.232 175 R C 1.852 178.062 176.300 -0.151 0.000 1.131 175 R CA 1.214 57.254 56.100 -0.100 0.000 0.955 175 R CB -0.190 30.056 30.300 -0.090 0.000 0.851 175 R HN 0.149 nan 8.270 nan 0.000 0.432 176 L N -0.117 120.928 121.223 -0.297 0.000 2.109 176 L HA -0.063 4.275 4.340 -0.004 0.000 0.207 176 L C 0.544 177.321 176.870 -0.155 0.000 1.086 176 L CA 0.948 55.616 54.840 -0.286 0.000 0.760 176 L CB -0.148 41.591 42.059 -0.533 0.000 0.910 176 L HN 0.336 nan 8.230 nan 0.000 0.437 177 c N -0.041 118.496 118.600 -0.105 0.000 3.164 177 c HA 0.263 4.830 4.570 -0.004 0.000 0.250 177 c C -1.092 173.007 174.090 0.015 0.000 1.151 177 c CA -0.775 55.550 56.329 -0.007 0.000 1.449 177 c CB 0.902 43.448 42.510 0.060 0.000 1.825 177 c HN 0.130 nan 8.230 nan 0.000 0.478 178 P HA -0.083 nan 4.420 nan 0.000 0.220 178 P C 0.688 177.982 177.300 -0.011 0.000 1.148 178 P CA 1.514 64.612 63.100 -0.003 0.000 0.803 178 P CB 0.201 31.896 31.700 -0.007 0.000 0.782 179 D N -1.163 119.243 120.400 0.010 0.000 2.336 179 D HA 0.249 4.887 4.640 -0.004 0.000 0.228 179 D C 0.503 176.819 176.300 0.027 0.000 1.120 179 D CA 0.222 54.226 54.000 0.006 0.000 0.839 179 D CB 0.017 40.836 40.800 0.031 0.000 0.932 179 D HN 0.092 nan 8.370 nan 0.000 0.509 180 A N -0.082 122.763 122.820 0.041 0.000 2.401 180 A HA 0.562 4.879 4.320 -0.004 0.000 0.310 180 A C -0.644 176.976 177.584 0.060 0.000 1.075 180 A CA -0.664 51.440 52.037 0.111 0.000 0.746 180 A CB 0.962 20.076 19.000 0.190 0.000 1.277 180 A HN -0.053 nan 8.150 nan 0.000 0.425 181 F N 1.574 121.551 119.950 0.045 0.000 2.578 181 F HA 0.149 4.673 4.527 -0.004 0.000 0.376 181 F C 1.819 177.634 175.800 0.026 0.000 1.085 181 F CA 1.452 59.455 58.000 0.005 0.000 1.260 181 F CB 1.034 40.012 39.000 -0.037 0.000 1.095 181 F HN 0.637 nan 8.300 nan 0.000 0.573 182 S N 2.547 118.377 115.700 0.217 0.000 2.505 182 S HA 0.193 4.661 4.470 -0.004 0.000 0.216 182 S C -0.448 174.350 174.600 0.329 0.000 1.018 182 S CA 0.001 58.351 58.200 0.249 0.000 0.911 182 S CB -0.165 63.231 63.200 0.328 0.000 0.818 182 S HN 0.629 nan 8.310 nan 0.000 0.497 183 Y N -2.851 117.538 120.300 0.149 0.000 2.689 183 Y HA 0.672 5.220 4.550 -0.004 0.000 0.333 183 Y C 0.557 176.551 175.900 0.156 0.000 1.208 183 Y CA -1.563 56.615 58.100 0.131 0.000 1.055 183 Y CB 0.576 39.127 38.460 0.151 0.000 1.304 183 Y HN -0.254 nan 8.280 nan 0.000 0.455 184 V N 1.287 121.234 119.914 0.055 0.000 2.324 184 V HA -0.274 3.844 4.120 -0.004 0.000 0.250 184 V C 1.601 177.592 176.094 -0.172 0.000 1.060 184 V CA 2.465 64.734 62.300 -0.052 0.000 1.042 184 V CB -0.586 31.254 31.823 0.028 0.000 0.650 184 V HN 0.776 nan 8.190 nan 0.000 0.450 185 L N 0.015 121.018 121.223 -0.366 0.000 2.728 185 L HA 0.249 4.587 4.340 -0.004 0.000 0.235 185 L C 0.454 176.946 176.870 -0.630 0.000 1.197 185 L CA -0.339 54.310 54.840 -0.317 0.000 0.992 185 L CB -0.222 41.839 42.059 0.002 0.000 1.263 185 L HN 0.264 nan 8.230 nan 0.000 0.484 186 D N 2.003 121.817 120.400 -0.976 0.000 2.400 186 D HA -0.069 4.569 4.640 -0.004 0.000 0.238 186 D C 0.349 176.512 176.300 -0.229 0.000 1.157 186 D CA 0.155 53.779 54.000 -0.626 0.000 0.889 186 D CB 0.854 41.434 40.800 -0.366 0.000 1.199 186 D HN -0.026 nan 8.370 nan 0.000 0.436 187 K N 3.237 123.554 120.400 -0.138 0.000 2.453 187 K HA 0.092 4.409 4.320 -0.004 0.000 0.280 187 K C -2.252 174.198 176.600 -0.250 0.000 1.045 187 K CA -1.019 55.203 56.287 -0.108 0.000 1.059 187 K CB 0.245 32.709 32.500 -0.059 0.000 0.901 187 K HN 0.184 nan 8.250 nan 0.000 0.475 188 P HA -0.055 nan 4.420 nan 0.000 0.264 188 P C -0.485 176.611 177.300 -0.339 0.000 1.183 188 P CA 0.181 63.112 63.100 -0.281 0.000 0.763 188 P CB 0.612 32.358 31.700 0.076 0.000 0.807 189 T N -1.898 112.320 114.554 -0.560 0.000 3.266 189 T HA 0.161 4.509 4.350 -0.004 0.000 0.278 189 T C 0.260 174.960 174.700 -0.001 0.000 1.010 189 T CA -0.417 61.533 62.100 -0.250 0.000 0.909 189 T CB -0.805 67.887 68.868 -0.293 0.000 1.122 189 T HN 0.155 nan 8.240 nan 0.000 0.536 190 T N 2.393 117.031 114.554 0.139 0.000 2.884 190 T HA 0.453 4.800 4.350 -0.004 0.000 0.298 190 T C 0.116 174.915 174.700 0.165 0.000 0.998 190 T CA -0.285 61.965 62.100 0.251 0.000 1.124 190 T CB 1.273 70.339 68.868 0.331 0.000 0.931 190 T HN 0.173 nan 8.240 nan 0.000 0.531 191 V N 3.717 123.708 119.914 0.129 0.000 2.483 191 V HA 0.336 4.453 4.120 -0.004 0.000 0.295 191 V C 0.531 176.644 176.094 0.031 0.000 1.035 191 V CA -0.752 61.583 62.300 0.058 0.000 0.896 191 V CB 1.879 33.698 31.823 -0.007 0.000 0.986 191 V HN 0.955 nan 8.190 nan 0.000 0.447 192 T N 4.171 118.714 114.554 -0.018 0.000 2.743 192 T HA 0.401 4.749 4.350 -0.004 0.000 0.293 192 T C -0.206 174.386 174.700 -0.179 0.000 0.945 192 T CA -0.145 61.832 62.100 -0.205 0.000 1.030 192 T CB 0.428 69.228 68.868 -0.112 0.000 0.912 192 T HN 0.736 nan 8.240 nan 0.000 0.483 193 c N 4.855 123.319 118.600 -0.227 0.000 2.595 193 c HA 0.614 5.181 4.570 -0.004 0.000 0.338 193 c C -2.244 171.761 174.090 -0.142 0.000 1.219 193 c CA -1.871 54.380 56.329 -0.131 0.000 1.811 193 c CB 1.549 44.032 42.510 -0.045 0.000 2.313 193 c HN 0.585 nan 8.230 nan 0.000 0.499 194 P HA 0.173 nan 4.420 nan 0.000 0.267 194 P C -0.014 177.243 177.300 -0.071 0.000 1.200 194 P CA 0.578 63.626 63.100 -0.088 0.000 0.772 194 P CB 0.302 31.949 31.700 -0.087 0.000 0.855 195 G N 1.218 109.993 108.800 -0.042 0.000 2.414 195 G HA2 0.197 4.155 3.960 -0.004 0.000 0.236 195 G HA3 0.197 4.155 3.960 -0.004 0.000 0.236 195 G C 0.149 175.039 174.900 -0.016 0.000 1.293 195 G CA 0.007 45.103 45.100 -0.008 0.000 0.869 195 G HN 0.555 nan 8.290 nan 0.000 0.556 196 S N -0.265 115.442 115.700 0.011 0.000 3.672 196 S HA -0.190 4.277 4.470 -0.004 0.000 0.319 196 S C 1.032 175.574 174.600 -0.096 0.000 1.151 196 S CA 0.732 58.924 58.200 -0.012 0.000 0.911 196 S CB -1.689 61.501 63.200 -0.016 0.000 0.939 196 S HN 0.918 nan 8.310 nan 0.000 0.524 197 S N 1.972 117.581 115.700 -0.151 0.000 2.608 197 S HA 0.433 4.901 4.470 -0.004 0.000 0.261 197 S C 0.620 174.847 174.600 -0.621 0.000 1.314 197 S CA -0.558 57.401 58.200 -0.401 0.000 0.992 197 S CB 0.411 63.285 63.200 -0.543 0.000 0.935 197 S HN 0.490 nan 8.310 nan 0.000 0.564 198 N N -0.360 117.863 118.700 -0.796 0.000 2.402 198 N HA 0.605 5.342 4.740 -0.004 0.000 0.294 198 N C -1.462 173.365 175.510 -1.139 0.000 1.203 198 N CA -0.325 52.261 53.050 -0.773 0.000 0.838 198 N CB 1.113 39.360 38.487 -0.400 0.000 1.306 198 N HN 0.517 nan 8.380 nan 0.000 0.510 199 Y N -0.674 119.289 120.300 -0.563 0.000 2.644 199 Y HA 0.501 5.049 4.550 -0.003 0.000 0.338 199 Y C -0.083 175.666 175.900 -0.251 0.000 1.119 199 Y CA -1.005 56.836 58.100 -0.432 0.000 1.060 199 Y CB 1.887 39.995 38.460 -0.586 0.000 1.294 199 Y HN 0.253 nan 8.280 nan 0.000 0.472 200 R N 0.919 121.483 120.500 0.107 0.000 2.538 200 R HA 0.775 5.113 4.340 -0.004 0.000 0.292 200 R C -2.436 173.940 176.300 0.127 0.000 1.008 200 R CA -0.615 55.523 56.100 0.063 0.000 0.896 200 R CB 1.707 32.010 30.300 0.005 0.000 1.187 200 R HN 0.563 nan 8.270 nan 0.000 0.440 201 V N 3.714 123.624 119.914 -0.006 0.000 2.357 201 V HA 0.382 4.500 4.120 -0.004 0.000 0.284 201 V C -0.396 175.493 176.094 -0.342 0.000 1.018 201 V CA -0.447 61.752 62.300 -0.167 0.000 0.841 201 V CB 1.817 33.433 31.823 -0.345 0.000 0.991 201 V HN 0.801 nan 8.190 nan 0.000 0.437 202 T N 5.960 120.353 114.554 -0.268 0.000 2.772 202 T HA 0.583 4.931 4.350 -0.004 0.000 0.288 202 T C -0.467 174.089 174.700 -0.239 0.000 0.994 202 T CA -0.189 61.766 62.100 -0.243 0.000 0.951 202 T CB 0.441 69.270 68.868 -0.065 0.000 0.933 202 T HN 0.242 nan 8.240 nan 0.000 0.447 203 F N 1.047 121.012 119.950 0.024 0.000 2.399 203 F HA 0.319 4.844 4.527 -0.004 0.000 0.342 203 F C 1.302 177.098 175.800 -0.006 0.000 1.106 203 F CA -1.340 56.668 58.000 0.012 0.000 1.196 203 F CB 0.015 39.007 39.000 -0.013 0.000 1.163 203 F HN 0.671 nan 8.300 nan 0.000 0.547 204 c N 3.370 122.100 118.600 0.217 0.000 3.896 204 c HA -0.139 4.428 4.570 -0.004 0.000 0.300 204 c C -0.667 173.479 174.090 0.093 0.000 1.322 204 c CA -0.530 55.878 56.329 0.132 0.000 2.130 204 c CB -2.307 40.227 42.510 0.040 0.000 1.363 204 c HN 0.714 nan 8.230 nan 0.000 0.642 205 P HA -0.142 nan 4.420 nan 0.000 0.218 205 P C 1.263 178.600 177.300 0.061 0.000 1.149 205 P CA 2.949 66.090 63.100 0.068 0.000 0.817 205 P CB 0.087 31.831 31.700 0.075 0.000 0.785 206 T N -4.584 110.016 114.554 0.077 0.000 3.221 206 T HA 0.537 4.885 4.350 -0.004 0.000 0.250 206 T C 0.992 175.732 174.700 0.068 0.000 0.988 206 T CA 0.743 62.882 62.100 0.065 0.000 1.163 206 T CB -0.676 68.233 68.868 0.068 0.000 1.098 206 T HN 0.286 nan 8.240 nan 0.000 0.422 207 A N 0.000 122.874 122.820 0.089 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.093 52.037 0.093 0.000 0.836 207 A CB 0.000 19.052 19.000 0.087 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486