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 2r69_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYSKY DPKFQGKATI TADTSSNAAY LQLSSLTSED TAVYFcARDY DATA SEQUENCE EGFAYWGXXX LVTVSSAKTT PPSVYPLAPG AAXXXXXXVT LGcLVKGYFP DATA SEQUENCE EPVTLTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVTSST WPXXTITcNV DATA SEQUENCE AHPASSTKVD KKIE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.653 176.600 0.088 0.000 1.382 1 E CA 0.000 56.448 56.400 0.080 0.000 0.976 1 E CB 0.000 29.779 29.700 0.131 0.000 0.812 2 V N 1.545 121.554 119.914 0.158 0.000 2.350 2 V HA 0.472 4.588 4.120 -0.007 0.000 0.285 2 V C -1.613 174.556 176.094 0.124 0.000 1.014 2 V CA -0.134 62.275 62.300 0.182 0.000 0.831 2 V CB 1.086 33.130 31.823 0.367 0.000 1.000 2 V HN 0.460 nan 8.190 nan 0.000 0.433 3 Q N 5.597 125.397 119.800 -0.000 0.000 2.464 3 Q HA 0.487 4.823 4.340 -0.007 0.000 0.256 3 Q C -0.857 175.114 176.000 -0.049 0.000 1.020 3 Q CA -0.114 55.664 55.803 -0.043 0.000 0.716 3 Q CB 1.706 30.405 28.738 -0.064 0.000 1.230 3 Q HN 0.737 nan 8.270 nan 0.000 0.494 4 L N 3.357 124.595 121.223 0.025 0.000 2.433 4 L HA 0.161 4.497 4.340 -0.007 0.000 0.275 4 L C -0.112 176.769 176.870 0.017 0.000 1.128 4 L CA 0.514 55.380 54.840 0.044 0.000 0.875 4 L CB 0.438 42.586 42.059 0.149 0.000 1.171 4 L HN 0.531 nan 8.230 nan 0.000 0.463 5 Q N 4.734 124.531 119.800 -0.004 0.000 2.401 5 Q HA 0.303 4.639 4.340 -0.007 0.000 0.260 5 Q C -0.847 175.163 176.000 0.017 0.000 1.034 5 Q CA -0.478 55.325 55.803 -0.001 0.000 0.737 5 Q CB 2.048 30.771 28.738 -0.025 0.000 1.227 5 Q HN 0.575 nan 8.270 nan 0.000 0.488 6 Q N 0.675 120.498 119.800 0.039 0.000 2.417 6 Q HA 0.229 4.565 4.340 -0.007 0.000 0.241 6 Q C -0.265 175.744 176.000 0.015 0.000 1.008 6 Q CA -0.003 55.840 55.803 0.067 0.000 0.901 6 Q CB 0.707 29.505 28.738 0.100 0.000 1.259 6 Q HN 0.414 nan 8.270 nan 0.000 0.489 7 S N 1.102 116.810 115.700 0.013 0.000 2.505 7 S HA 0.169 4.635 4.470 -0.007 0.000 0.276 7 S C 1.149 175.723 174.600 -0.044 0.000 1.274 7 S CA -0.137 58.047 58.200 -0.027 0.000 1.053 7 S CB 0.865 64.039 63.200 -0.043 0.000 0.919 7 S HN 0.835 nan 8.310 nan 0.000 0.490 8 G N 3.468 112.234 108.800 -0.057 0.000 4.033 8 G HA2 -0.069 3.887 3.960 -0.007 0.000 0.243 8 G HA3 -0.069 3.887 3.960 -0.007 0.000 0.243 8 G C 0.324 175.172 174.900 -0.087 0.000 0.867 8 G CA 1.060 46.115 45.100 -0.075 0.000 0.718 8 G HN 1.170 nan 8.290 nan 0.000 1.461 9 A N -2.699 120.067 122.820 -0.091 0.000 2.583 9 A HA 0.818 5.133 4.320 -0.007 0.000 0.289 9 A C -0.599 176.937 177.584 -0.080 0.000 1.151 9 A CA -0.096 51.882 52.037 -0.099 0.000 0.695 9 A CB 1.668 20.590 19.000 -0.130 0.000 1.290 9 A HN 0.628 nan 8.150 nan 0.000 0.419 10 E N -1.276 118.879 120.200 -0.075 0.000 2.396 10 E HA 0.454 4.800 4.350 -0.007 0.000 0.280 10 E C -2.247 174.328 176.600 -0.041 0.000 1.065 10 E CA -0.616 55.754 56.400 -0.051 0.000 0.831 10 E CB 2.312 31.990 29.700 -0.038 0.000 1.272 10 E HN 0.647 nan 8.360 nan 0.000 0.443 11 L N 1.522 122.735 121.223 -0.016 0.000 2.393 11 L HA 0.762 5.098 4.340 -0.007 0.000 0.260 11 L C -1.728 175.159 176.870 0.029 0.000 1.002 11 L CA -0.648 54.197 54.840 0.009 0.000 0.818 11 L CB 2.096 44.171 42.059 0.026 0.000 1.369 11 L HN 0.404 nan 8.230 nan 0.000 0.412 12 V N 0.167 120.109 119.914 0.047 0.000 3.120 12 V HA 0.551 4.666 4.120 -0.007 0.000 0.303 12 V C -0.661 175.467 176.094 0.056 0.000 1.238 12 V CA -1.165 61.162 62.300 0.044 0.000 1.008 12 V CB 1.464 33.305 31.823 0.029 0.000 1.064 12 V HN 0.848 nan 8.190 nan 0.000 0.434 13 K N 2.381 122.808 120.400 0.045 0.000 2.401 13 K HA 0.387 4.703 4.320 -0.007 0.000 0.278 13 K C -2.474 174.147 176.600 0.035 0.000 1.018 13 K CA -1.406 54.906 56.287 0.041 0.000 0.981 13 K CB 0.703 33.220 32.500 0.029 0.000 0.933 13 K HN 0.560 nan 8.250 nan 0.000 0.477 14 P HA -0.037 nan 4.420 nan 0.000 0.262 14 P C -0.583 176.728 177.300 0.019 0.000 1.182 14 P CA 0.901 64.018 63.100 0.030 0.000 0.761 14 P CB 0.559 32.276 31.700 0.028 0.000 0.795 15 G N 1.678 110.487 108.800 0.015 0.000 2.546 15 G HA2 0.148 4.104 3.960 -0.007 0.000 0.285 15 G HA3 0.148 4.104 3.960 -0.007 0.000 0.285 15 G C -0.025 174.879 174.900 0.007 0.000 1.105 15 G CA -0.125 44.980 45.100 0.008 0.000 1.189 15 G HN 0.782 nan 8.290 nan 0.000 0.534 16 A N -0.915 121.910 122.820 0.008 0.000 3.201 16 A HA 1.004 5.320 4.320 -0.007 0.000 0.303 16 A C -0.001 177.583 177.584 0.001 0.000 1.173 16 A CA 0.575 52.616 52.037 0.006 0.000 0.621 16 A CB 1.001 20.008 19.000 0.012 0.000 1.468 16 A HN 1.873 nan 8.150 nan 0.000 0.632 17 S N -1.925 113.775 115.700 -0.000 0.000 2.627 17 S HA 0.823 5.289 4.470 -0.007 0.000 0.283 17 S C -1.169 173.426 174.600 -0.008 0.000 1.127 17 S CA 0.202 58.397 58.200 -0.008 0.000 0.863 17 S CB 1.565 64.758 63.200 -0.012 0.000 1.121 17 S HN 2.078 nan 8.310 nan 0.000 0.479 18 V N 0.183 120.086 119.914 -0.018 0.000 3.206 18 V HA 0.777 4.893 4.120 -0.007 0.000 0.305 18 V C -1.215 174.854 176.094 -0.042 0.000 1.257 18 V CA -0.911 61.375 62.300 -0.023 0.000 1.057 18 V CB 2.026 33.842 31.823 -0.011 0.000 1.075 18 V HN 0.901 nan 8.190 nan 0.000 0.443 19 K N 2.244 122.615 120.400 -0.049 0.000 3.050 19 K HA 0.334 4.650 4.320 -0.007 0.000 0.185 19 K C -1.024 175.533 176.600 -0.070 0.000 1.147 19 K CA -0.570 55.686 56.287 -0.051 0.000 0.916 19 K CB 1.000 33.481 32.500 -0.030 0.000 1.119 19 K HN 0.738 nan 8.250 nan 0.000 0.605 20 L N 2.075 123.246 121.223 -0.086 0.000 2.473 20 L HA 0.116 4.451 4.340 -0.007 0.000 0.280 20 L C 0.170 177.066 176.870 0.043 0.000 1.266 20 L CA 1.282 56.096 54.840 -0.043 0.000 0.824 20 L CB 0.836 42.817 42.059 -0.129 0.000 1.091 20 L HN 0.792 nan 8.230 nan 0.000 0.534 21 S N 0.143 115.912 115.700 0.115 0.000 2.614 21 S HA 0.280 4.746 4.470 -0.007 0.000 0.275 21 S C -0.861 173.865 174.600 0.210 0.000 1.161 21 S CA -0.880 57.376 58.200 0.093 0.000 0.969 21 S CB 1.077 64.156 63.200 -0.201 0.000 1.059 21 S HN 0.659 nan 8.310 nan 0.000 0.482 22 c N 3.854 122.608 118.600 0.257 0.000 2.301 22 c HA 0.646 5.212 4.570 -0.007 0.000 0.313 22 c C 0.242 174.378 174.090 0.077 0.000 1.121 22 c CA -0.050 56.348 56.329 0.114 0.000 1.507 22 c CB -1.065 41.392 42.510 -0.089 0.000 1.975 22 c HN 0.925 nan 8.230 nan 0.000 0.425 23 T N 5.340 119.919 114.554 0.042 0.000 2.782 23 T HA 0.444 4.790 4.350 -0.007 0.000 0.298 23 T C 0.504 175.161 174.700 -0.071 0.000 0.944 23 T CA -0.008 62.094 62.100 0.003 0.000 1.001 23 T CB 0.524 69.388 68.868 -0.008 0.000 0.932 23 T HN 0.908 nan 8.240 nan 0.000 0.524 24 A N 2.922 125.653 122.820 -0.148 0.000 2.440 24 A HA 0.457 4.773 4.320 -0.007 0.000 0.251 24 A C 1.280 178.611 177.584 -0.422 0.000 1.089 24 A CA -0.477 51.320 52.037 -0.400 0.000 0.779 24 A CB 0.310 18.826 19.000 -0.806 0.000 1.022 24 A HN 0.734 nan 8.150 nan 0.000 0.492 25 S N 1.368 116.834 115.700 -0.390 0.000 2.499 25 S HA 0.161 4.627 4.470 -0.007 0.000 0.225 25 S C 1.632 176.091 174.600 -0.236 0.000 1.050 25 S CA 0.742 58.793 58.200 -0.249 0.000 0.928 25 S CB 0.404 63.526 63.200 -0.131 0.000 0.803 25 S HN 1.008 nan 8.310 nan 0.000 0.506 26 G N 0.996 109.637 108.800 -0.264 0.000 3.062 26 G HA2 0.362 4.318 3.960 -0.007 0.000 0.228 26 G HA3 0.362 4.318 3.960 -0.007 0.000 0.228 26 G C 0.072 174.949 174.900 -0.038 0.000 1.094 26 G CA -0.285 44.753 45.100 -0.103 0.000 0.782 26 G HN 0.416 nan 8.290 nan 0.000 0.541 27 F N -0.545 119.412 119.950 0.013 0.000 2.546 27 F HA 0.647 5.170 4.527 -0.006 0.000 0.320 27 F C -0.761 175.033 175.800 -0.010 0.000 1.076 27 F CA -3.127 54.873 58.000 0.001 0.000 0.928 27 F CB 0.842 39.842 39.000 0.000 0.000 1.189 27 F HN -0.140 nan 8.300 nan 0.000 0.465 28 N N 3.919 122.775 118.700 0.259 0.000 2.402 28 N HA 0.070 4.806 4.740 -0.007 0.000 0.259 28 N C 1.367 177.050 175.510 0.289 0.000 1.167 28 N CA 0.029 53.178 53.050 0.165 0.000 0.949 28 N CB 0.230 38.769 38.487 0.088 0.000 1.212 28 N HN 0.925 nan 8.380 nan 0.000 0.493 29 I N 3.269 124.013 120.570 0.291 0.000 2.210 29 I HA -0.506 3.660 4.170 -0.007 0.000 0.249 29 I C 1.522 177.717 176.117 0.131 0.000 1.047 29 I CA 1.779 63.260 61.300 0.301 0.000 1.323 29 I CB 0.012 38.090 38.000 0.130 0.000 1.017 29 I HN 0.653 nan 8.210 nan 0.000 0.427 30 K N 0.515 120.961 120.400 0.077 0.000 2.059 30 K HA -0.262 4.053 4.320 -0.007 0.000 0.212 30 K C 1.653 178.251 176.600 -0.003 0.000 1.050 30 K CA 2.118 58.421 56.287 0.026 0.000 0.927 30 K CB -0.445 32.066 32.500 0.018 0.000 0.714 30 K HN 0.498 nan 8.250 nan 0.000 0.447 31 D N -0.215 120.188 120.400 0.005 0.000 2.263 31 D HA -0.201 4.435 4.640 -0.007 0.000 0.193 31 D C 1.456 177.680 176.300 -0.128 0.000 1.013 31 D CA 1.541 55.510 54.000 -0.053 0.000 0.892 31 D CB -0.041 40.735 40.800 -0.040 0.000 0.909 31 D HN 0.296 nan 8.370 nan 0.000 0.449 32 T N -2.898 111.558 114.554 -0.163 0.000 2.597 32 T HA 0.341 4.687 4.350 -0.007 0.000 0.247 32 T C -1.292 173.325 174.700 -0.138 0.000 0.894 32 T CA -0.623 61.340 62.100 -0.229 0.000 1.250 32 T CB -0.049 68.645 68.868 -0.290 0.000 1.600 32 T HN -0.087 nan 8.240 nan 0.000 0.456 33 Y N 0.586 120.736 120.300 -0.250 0.000 2.453 33 Y HA 0.707 5.253 4.550 -0.007 0.000 0.326 33 Y C 0.112 175.689 175.900 -0.538 0.000 1.186 33 Y CA -1.200 56.688 58.100 -0.354 0.000 1.200 33 Y CB 1.964 40.193 38.460 -0.385 0.000 1.247 33 Y HN 0.441 nan 8.280 nan 0.000 0.482 34 M N 2.567 121.894 119.600 -0.455 0.000 2.324 34 M HA 0.356 4.832 4.480 -0.007 0.000 0.288 34 M C -1.536 174.335 176.300 -0.715 0.000 1.097 34 M CA -0.414 54.529 55.300 -0.594 0.000 0.928 34 M CB 1.465 33.837 32.600 -0.379 0.000 1.648 34 M HN 0.669 nan 8.290 nan 0.000 0.460 35 H N 1.731 120.464 119.070 -0.561 0.000 2.649 35 H HA 0.502 5.053 4.556 -0.008 0.000 0.337 35 H C -1.644 173.384 175.328 -0.500 0.000 1.282 35 H CA -0.486 55.250 56.048 -0.521 0.000 1.333 35 H CB 1.238 30.639 29.762 -0.600 0.000 1.787 35 H HN 0.795 nan 8.280 nan 0.000 0.632 36 W N 0.630 121.863 121.300 -0.112 0.000 2.835 36 W HA 0.387 5.044 4.660 -0.006 0.000 0.326 36 W C -1.143 175.320 176.519 -0.093 0.000 1.024 36 W CA -0.416 56.877 57.345 -0.087 0.000 1.267 36 W CB 1.470 30.812 29.460 -0.197 0.000 1.267 36 W HN 0.148 nan 8.180 nan 0.000 0.412 37 V N 2.909 123.136 119.914 0.522 0.000 3.093 37 V HA 0.559 4.675 4.120 -0.007 0.000 0.320 37 V C -0.233 176.157 176.094 0.493 0.000 1.093 37 V CA -1.041 61.524 62.300 0.442 0.000 1.016 37 V CB 2.058 34.256 31.823 0.626 0.000 1.096 37 V HN 0.349 nan 8.190 nan 0.000 0.452 38 K N 1.213 121.860 120.400 0.413 0.000 2.385 38 K HA 0.690 5.005 4.320 -0.007 0.000 0.248 38 K C -1.416 175.406 176.600 0.370 0.000 0.955 38 K CA -0.622 55.968 56.287 0.505 0.000 0.816 38 K CB 2.139 34.929 32.500 0.484 0.000 1.250 38 K HN 0.766 nan 8.250 nan 0.000 0.434 39 Q N 2.764 122.743 119.800 0.297 0.000 2.378 39 Q HA 0.296 4.632 4.340 -0.007 0.000 0.262 39 Q C -1.600 174.474 176.000 0.122 0.000 0.978 39 Q CA -0.646 55.277 55.803 0.199 0.000 0.918 39 Q CB 1.681 30.534 28.738 0.192 0.000 1.415 39 Q HN 0.667 nan 8.270 nan 0.000 0.409 40 R N 2.691 123.251 120.500 0.099 0.000 3.006 40 R HA 0.527 4.863 4.340 -0.007 0.000 0.235 40 R C -1.845 174.490 176.300 0.059 0.000 1.362 40 R CA -1.847 54.291 56.100 0.063 0.000 1.067 40 R CB 0.053 30.395 30.300 0.071 0.000 1.396 40 R HN 0.384 nan 8.270 nan 0.000 0.504 41 P HA -0.350 nan 4.420 nan 0.000 0.218 41 P C 0.585 177.917 177.300 0.052 0.000 1.018 41 P CA 1.895 65.028 63.100 0.054 0.000 1.016 41 P CB 0.222 31.957 31.700 0.057 0.000 0.748 42 E N -2.800 117.431 120.200 0.052 0.000 2.414 42 E HA 0.006 4.352 4.350 -0.007 0.000 0.208 42 E C 0.058 176.687 176.600 0.049 0.000 0.820 42 E CA -0.145 56.282 56.400 0.046 0.000 1.143 42 E CB 0.139 29.864 29.700 0.042 0.000 1.150 42 E HN 0.070 nan 8.360 nan 0.000 0.540 43 Q N 1.128 120.963 119.800 0.058 0.000 2.348 43 Q HA 0.049 4.385 4.340 -0.007 0.000 0.331 43 Q C 0.576 176.617 176.000 0.069 0.000 1.099 43 Q CA 0.930 56.774 55.803 0.067 0.000 1.021 43 Q CB 0.519 29.308 28.738 0.084 0.000 1.166 43 Q HN 0.351 nan 8.270 nan 0.000 0.393 44 G N 1.653 110.492 108.800 0.065 0.000 2.611 44 G HA2 0.222 4.178 3.960 -0.007 0.000 0.147 44 G HA3 0.222 4.178 3.960 -0.007 0.000 0.147 44 G C -0.677 174.274 174.900 0.084 0.000 1.798 44 G CA -0.093 45.042 45.100 0.057 0.000 0.973 44 G HN 0.406 nan 8.290 nan 0.000 0.416 45 L N -0.627 120.656 121.223 0.101 0.000 2.341 45 L HA 0.602 4.938 4.340 -0.007 0.000 0.267 45 L C -0.413 176.580 176.870 0.205 0.000 1.009 45 L CA -0.463 54.468 54.840 0.151 0.000 0.819 45 L CB 2.260 44.403 42.059 0.140 0.000 1.323 45 L HN 0.510 nan 8.230 nan 0.000 0.425 46 E N 0.698 121.059 120.200 0.268 0.000 2.263 46 E HA 0.209 4.555 4.350 -0.007 0.000 0.268 46 E C -1.879 174.896 176.600 0.292 0.000 0.884 46 E CA -0.593 56.002 56.400 0.324 0.000 0.766 46 E CB 1.893 31.851 29.700 0.430 0.000 1.196 46 E HN 0.483 nan 8.360 nan 0.000 0.416 47 W N 5.754 127.108 121.300 0.091 0.000 2.345 47 W HA 0.282 4.938 4.660 -0.006 0.000 0.308 47 W C -0.137 176.262 176.519 -0.199 0.000 1.273 47 W CA -0.165 57.182 57.345 0.003 0.000 1.243 47 W CB 0.411 29.881 29.460 0.017 0.000 1.260 47 W HN 0.644 nan 8.180 nan 0.000 0.509 48 I N 6.014 126.164 120.570 -0.699 0.000 3.603 48 I HA 0.316 4.482 4.170 -0.007 0.000 0.297 48 I C 1.324 176.868 176.117 -0.955 0.000 1.269 48 I CA 0.683 61.374 61.300 -1.016 0.000 1.361 48 I CB -0.778 36.688 38.000 -0.889 0.000 1.063 48 I HN 0.639 nan 8.210 nan 0.000 0.448 49 G N 1.796 109.496 108.800 -1.833 0.000 2.361 49 G HA2 0.155 4.111 3.960 -0.007 0.000 0.331 49 G HA3 0.155 4.111 3.960 -0.007 0.000 0.331 49 G C -1.177 173.089 174.900 -1.057 0.000 1.324 49 G CA -0.916 43.003 45.100 -1.968 0.000 0.984 49 G HN 0.320 nan 8.290 nan 0.000 0.586 50 R N -1.173 119.003 120.500 -0.541 0.000 2.836 50 R HA 0.901 5.237 4.340 -0.007 0.000 0.269 50 R C -1.136 174.953 176.300 -0.350 0.000 1.010 50 R CA -1.112 54.898 56.100 -0.151 0.000 0.930 50 R CB 2.180 32.582 30.300 0.170 0.000 1.218 50 R HN 1.091 nan 8.270 nan 0.000 0.473 51 I N 0.990 121.373 120.570 -0.311 0.000 2.656 51 I HA 0.280 4.446 4.170 -0.007 0.000 0.292 51 I C -1.624 174.410 176.117 -0.138 0.000 1.144 51 I CA -0.792 60.373 61.300 -0.225 0.000 1.038 51 I CB 2.483 40.391 38.000 -0.153 0.000 1.244 51 I HN 0.817 nan 8.210 nan 0.000 0.420 52 D N 8.851 129.230 120.400 -0.036 0.000 2.473 52 D HA 0.363 4.999 4.640 -0.007 0.000 0.226 52 D C -1.984 174.346 176.300 0.051 0.000 1.089 52 D CA -2.364 51.695 54.000 0.099 0.000 0.883 52 D CB 1.803 42.715 40.800 0.185 0.000 1.029 52 D HN 0.199 nan 8.370 nan 0.000 0.517 53 P HA -0.251 nan 4.420 nan 0.000 0.217 53 P C 1.113 178.422 177.300 0.014 0.000 1.162 53 P CA 2.290 65.393 63.100 0.005 0.000 0.901 53 P CB 0.241 31.942 31.700 0.001 0.000 0.793 54 A N 0.738 123.567 122.820 0.016 0.000 1.859 54 A HA -0.232 4.084 4.320 -0.007 0.000 0.218 54 A C 1.679 179.272 177.584 0.016 0.000 1.209 54 A CA 2.445 54.486 52.037 0.008 0.000 0.639 54 A CB -1.667 17.331 19.000 -0.004 0.000 0.835 54 A HN 0.388 nan 8.150 nan 0.000 0.450 55 N N -0.646 118.067 118.700 0.022 0.000 2.320 55 N HA 0.222 4.957 4.740 -0.007 0.000 0.237 55 N C 1.051 176.655 175.510 0.157 0.000 1.129 55 N CA 0.999 54.068 53.050 0.032 0.000 0.854 55 N CB -0.200 38.233 38.487 -0.091 0.000 1.083 55 N HN 0.743 nan 8.380 nan 0.000 0.504 56 G N 0.310 109.182 108.800 0.120 0.000 2.418 56 G HA2 -0.398 3.558 3.960 -0.007 0.000 0.259 56 G HA3 -0.398 3.558 3.960 -0.007 0.000 0.259 56 G C 0.066 175.079 174.900 0.188 0.000 0.989 56 G CA 1.021 46.198 45.100 0.129 0.000 0.646 56 G HN 0.471 nan 8.290 nan 0.000 0.570 57 Y N 1.479 121.775 120.300 -0.007 0.000 2.546 57 Y HA 0.382 4.927 4.550 -0.007 0.000 0.351 57 Y C 1.106 176.966 175.900 -0.065 0.000 1.266 57 Y CA -0.119 57.972 58.100 -0.015 0.000 1.487 57 Y CB 0.966 39.424 38.460 -0.003 0.000 1.365 57 Y HN 0.793 nan 8.280 nan 0.000 0.642 58 S N 0.972 116.677 115.700 0.009 0.000 2.604 58 S HA 0.378 4.843 4.470 -0.007 0.000 0.296 58 S C -1.415 172.997 174.600 -0.313 0.000 1.097 58 S CA -1.386 56.695 58.200 -0.199 0.000 0.883 58 S CB 1.272 64.296 63.200 -0.292 0.000 1.081 58 S HN 0.662 nan 8.310 nan 0.000 0.448 59 K N 1.543 121.733 120.400 -0.350 0.000 2.203 59 K HA 0.745 5.061 4.320 -0.007 0.000 0.251 59 K C -1.585 174.777 176.600 -0.398 0.000 0.944 59 K CA -0.605 55.566 56.287 -0.194 0.000 0.829 59 K CB 0.997 33.530 32.500 0.055 0.000 1.125 59 K HN 0.694 nan 8.250 nan 0.000 0.430 60 Y N -0.258 120.058 120.300 0.027 0.000 2.693 60 Y HA 0.266 4.812 4.550 -0.006 0.000 0.331 60 Y C -0.117 175.880 175.900 0.161 0.000 1.092 60 Y CA -1.097 56.922 58.100 -0.137 0.000 1.131 60 Y CB 0.770 39.150 38.460 -0.133 0.000 1.318 60 Y HN 0.527 nan 8.280 nan 0.000 0.510 61 D N 2.768 123.358 120.400 0.317 0.000 2.312 61 D HA 0.144 4.780 4.640 -0.007 0.000 0.252 61 D C -1.524 174.988 176.300 0.354 0.000 1.150 61 D CA -1.795 52.487 54.000 0.469 0.000 0.870 61 D CB 1.395 42.518 40.800 0.538 0.000 1.153 61 D HN 0.240 nan 8.370 nan 0.000 0.457 62 P HA -0.233 nan 4.420 nan 0.000 0.218 62 P C 0.549 177.928 177.300 0.132 0.000 1.165 62 P CA 1.570 64.775 63.100 0.176 0.000 0.922 62 P CB 0.239 32.017 31.700 0.131 0.000 0.794 63 K N -2.028 118.438 120.400 0.109 0.000 2.589 63 K HA 0.033 4.349 4.320 -0.007 0.000 0.192 63 K C 1.528 178.087 176.600 -0.068 0.000 1.029 63 K CA 0.357 56.645 56.287 0.002 0.000 1.031 63 K CB -0.475 31.995 32.500 -0.050 0.000 0.821 63 K HN 0.144 nan 8.250 nan 0.000 0.502 64 F N 0.991 120.941 119.950 -0.001 0.000 2.746 64 F HA 0.046 4.569 4.527 -0.006 0.000 0.297 64 F C 2.351 178.075 175.800 -0.127 0.000 1.113 64 F CA 0.107 58.080 58.000 -0.044 0.000 1.367 64 F CB 0.167 39.151 39.000 -0.027 0.000 1.111 64 F HN 0.085 nan 8.300 nan 0.000 0.590 65 Q N 0.757 120.577 119.800 0.033 0.000 1.857 65 Q HA -0.200 4.136 4.340 -0.007 0.000 0.237 65 Q C 2.540 178.452 176.000 -0.146 0.000 1.004 65 Q CA 2.332 58.045 55.803 -0.149 0.000 0.881 65 Q CB -1.093 27.580 28.738 -0.109 0.000 0.946 65 Q HN 0.380 nan 8.270 nan 0.000 0.421 66 G N 1.674 110.417 108.800 -0.095 0.000 2.661 66 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.224 66 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.224 66 G C 1.381 176.231 174.900 -0.083 0.000 1.114 66 G CA 1.377 46.428 45.100 -0.082 0.000 0.751 66 G HN 0.290 nan 8.290 nan 0.000 0.609 67 K N 0.888 121.245 120.400 -0.071 0.000 1.997 67 K HA 0.226 4.542 4.320 -0.007 0.000 0.219 67 K C 1.955 178.499 176.600 -0.093 0.000 1.023 67 K CA 0.652 56.905 56.287 -0.056 0.000 1.003 67 K CB -0.952 31.544 32.500 -0.005 0.000 0.842 67 K HN 0.304 nan 8.250 nan 0.000 0.445 68 A N 0.568 123.323 122.820 -0.108 0.000 2.281 68 A HA 0.275 4.591 4.320 -0.007 0.000 0.271 68 A C -0.317 177.122 177.584 -0.243 0.000 1.196 68 A CA 0.441 52.373 52.037 -0.176 0.000 0.807 68 A CB 0.321 19.190 19.000 -0.217 0.000 1.138 68 A HN 0.447 nan 8.150 nan 0.000 0.506 69 T N 0.697 115.142 114.554 -0.181 0.000 3.867 69 T HA 0.272 4.618 4.350 -0.007 0.000 0.308 69 T C -0.438 174.311 174.700 0.081 0.000 0.716 69 T CA -0.271 61.749 62.100 -0.134 0.000 1.031 69 T CB -0.231 68.576 68.868 -0.102 0.000 1.062 69 T HN 0.504 nan 8.240 nan 0.000 0.482 70 I N 2.252 123.020 120.570 0.331 0.000 2.754 70 I HA 0.443 4.609 4.170 -0.007 0.000 0.285 70 I C 0.530 176.768 176.117 0.201 0.000 1.166 70 I CA 0.338 61.826 61.300 0.313 0.000 1.417 70 I CB 0.674 38.881 38.000 0.345 0.000 1.382 70 I HN 0.471 nan 8.210 nan 0.000 0.588 71 T N 3.723 118.371 114.554 0.157 0.000 3.709 71 T HA 0.528 4.874 4.350 -0.007 0.000 0.378 71 T C -0.776 173.882 174.700 -0.070 0.000 1.352 71 T CA -0.537 61.588 62.100 0.041 0.000 1.144 71 T CB 1.466 70.349 68.868 0.026 0.000 1.289 71 T HN 0.814 nan 8.240 nan 0.000 0.476 72 A N 2.620 125.359 122.820 -0.135 0.000 2.475 72 A HA 1.017 5.332 4.320 -0.007 0.000 0.281 72 A C -1.388 176.073 177.584 -0.204 0.000 1.263 72 A CA -0.529 51.352 52.037 -0.261 0.000 0.776 72 A CB 1.437 20.354 19.000 -0.139 0.000 1.347 72 A HN 0.656 nan 8.150 nan 0.000 0.443 73 D N -2.026 118.265 120.400 -0.182 0.000 2.610 73 D HA 0.434 5.070 4.640 -0.007 0.000 0.271 73 D C 0.457 176.724 176.300 -0.056 0.000 1.174 73 D CA 0.048 53.985 54.000 -0.105 0.000 0.949 73 D CB 1.568 42.302 40.800 -0.111 0.000 1.430 73 D HN 0.357 nan 8.370 nan 0.000 0.467 74 T N -0.903 113.631 114.554 -0.033 0.000 3.051 74 T HA -0.002 4.343 4.350 -0.007 0.000 0.269 74 T C 1.206 175.897 174.700 -0.015 0.000 1.127 74 T CA 0.722 62.813 62.100 -0.016 0.000 1.107 74 T CB 0.154 69.018 68.868 -0.006 0.000 0.898 74 T HN 0.112 nan 8.240 nan 0.000 0.517 75 S N 0.333 116.019 115.700 -0.023 0.000 2.448 75 S HA 0.244 4.710 4.470 -0.007 0.000 0.271 75 S C 1.836 176.429 174.600 -0.012 0.000 1.145 75 S CA -0.355 57.837 58.200 -0.014 0.000 1.022 75 S CB 0.516 63.710 63.200 -0.010 0.000 1.202 75 S HN 0.247 nan 8.310 nan 0.000 0.479 76 S N 1.573 117.270 115.700 -0.005 0.000 2.419 76 S HA 0.022 4.487 4.470 -0.007 0.000 0.233 76 S C 0.743 175.346 174.600 0.004 0.000 1.016 76 S CA 0.716 58.915 58.200 -0.001 0.000 0.974 76 S CB -0.495 62.707 63.200 0.004 0.000 0.786 76 S HN 0.533 nan 8.310 nan 0.000 0.492 77 N N 0.882 119.592 118.700 0.016 0.000 2.566 77 N HA 0.587 5.323 4.740 -0.007 0.000 0.299 77 N C 0.119 175.653 175.510 0.040 0.000 1.277 77 N CA -0.323 52.755 53.050 0.046 0.000 0.965 77 N CB 0.112 38.680 38.487 0.134 0.000 1.142 77 N HN 0.204 nan 8.380 nan 0.000 0.596 78 A N -0.085 122.818 122.820 0.139 0.000 2.455 78 A HA 0.427 4.743 4.320 -0.007 0.000 0.244 78 A C 0.109 177.782 177.584 0.149 0.000 1.099 78 A CA 0.044 52.183 52.037 0.171 0.000 0.786 78 A CB -0.450 18.675 19.000 0.209 0.000 1.051 78 A HN 0.665 nan 8.150 nan 0.000 0.508 79 A N 0.392 123.294 122.820 0.136 0.000 2.309 79 A HA 0.604 4.920 4.320 -0.007 0.000 0.290 79 A C -0.577 177.268 177.584 0.434 0.000 1.206 79 A CA -0.293 51.795 52.037 0.086 0.000 0.850 79 A CB -0.157 18.803 19.000 -0.068 0.000 1.118 79 A HN 0.592 nan 8.150 nan 0.000 0.523 80 Y N 1.094 121.514 120.300 0.200 0.000 2.654 80 Y HA 0.821 5.366 4.550 -0.007 0.000 0.328 80 Y C 0.130 176.260 175.900 0.385 0.000 1.174 80 Y CA -1.618 56.652 58.100 0.283 0.000 1.293 80 Y CB 1.121 39.665 38.460 0.140 0.000 1.464 80 Y HN 0.756 nan 8.280 nan 0.000 0.559 81 L N 0.584 122.018 121.223 0.351 0.000 3.002 81 L HA 0.468 4.804 4.340 -0.007 0.000 0.267 81 L C -1.842 174.961 176.870 -0.110 0.000 0.997 81 L CA -0.562 54.296 54.840 0.031 0.000 0.961 81 L CB 2.216 44.036 42.059 -0.398 0.000 1.502 81 L HN 0.748 nan 8.230 nan 0.000 0.408 82 Q N 2.375 122.080 119.800 -0.158 0.000 2.443 82 Q HA 0.541 4.877 4.340 -0.007 0.000 0.258 82 Q C -2.231 173.683 176.000 -0.144 0.000 0.967 82 Q CA -0.632 55.088 55.803 -0.138 0.000 0.951 82 Q CB 1.680 30.386 28.738 -0.054 0.000 1.459 82 Q HN 0.798 nan 8.270 nan 0.000 0.415 83 L N 1.950 123.091 121.223 -0.136 0.000 2.387 83 L HA 0.732 5.068 4.340 -0.007 0.000 0.266 83 L C 0.097 176.935 176.870 -0.054 0.000 1.059 83 L CA -0.444 54.338 54.840 -0.097 0.000 0.801 83 L CB 1.798 43.811 42.059 -0.077 0.000 1.223 83 L HN 0.824 nan 8.230 nan 0.000 0.456 84 S N -1.673 114.001 115.700 -0.042 0.000 2.627 84 S HA 0.499 4.964 4.470 -0.007 0.000 0.283 84 S C -0.227 174.361 174.600 -0.021 0.000 1.127 84 S CA -0.699 57.483 58.200 -0.030 0.000 0.863 84 S CB 1.649 64.826 63.200 -0.037 0.000 1.121 84 S HN 0.541 nan 8.310 nan 0.000 0.479 85 S N 0.541 116.233 115.700 -0.014 0.000 3.447 85 S HA -0.132 4.334 4.470 -0.007 0.000 0.371 85 S C 0.324 174.921 174.600 -0.006 0.000 0.951 85 S CA 0.316 58.510 58.200 -0.010 0.000 1.269 85 S CB -1.922 61.268 63.200 -0.016 0.000 0.919 85 S HN 0.621 nan 8.310 nan 0.000 0.516 86 L N 1.033 122.259 121.223 0.004 0.000 2.499 86 L HA 0.190 4.526 4.340 -0.007 0.000 0.281 86 L C 1.507 178.388 176.870 0.018 0.000 1.234 86 L CA 0.483 55.334 54.840 0.017 0.000 0.839 86 L CB 0.252 42.328 42.059 0.030 0.000 1.104 86 L HN 0.597 nan 8.230 nan 0.000 0.500 87 T N -2.684 111.885 114.554 0.025 0.000 2.708 87 T HA 0.200 4.546 4.350 -0.007 0.000 0.256 87 T C 0.758 175.480 174.700 0.037 0.000 0.946 87 T CA 0.009 62.123 62.100 0.023 0.000 1.039 87 T CB 1.322 70.197 68.868 0.011 0.000 1.557 87 T HN 0.430 nan 8.240 nan 0.000 0.576 88 S N -0.315 115.406 115.700 0.036 0.000 2.460 88 S HA -0.010 4.455 4.470 -0.007 0.000 0.226 88 S C 1.927 176.557 174.600 0.050 0.000 1.057 88 S CA 0.825 59.053 58.200 0.047 0.000 0.948 88 S CB -0.726 62.500 63.200 0.043 0.000 0.822 88 S HN 0.779 nan 8.310 nan 0.000 0.512 89 E N 0.749 120.974 120.200 0.042 0.000 2.097 89 E HA -0.243 4.102 4.350 -0.007 0.000 0.196 89 E C 1.003 177.643 176.600 0.067 0.000 1.000 89 E CA 1.762 58.190 56.400 0.047 0.000 0.804 89 E CB -0.751 28.968 29.700 0.032 0.000 0.740 89 E HN 0.451 nan 8.360 nan 0.000 0.454 90 D N 0.853 121.302 120.400 0.081 0.000 2.384 90 D HA -0.039 4.597 4.640 -0.007 0.000 0.222 90 D C -0.115 176.248 176.300 0.106 0.000 0.976 90 D CA 0.829 54.914 54.000 0.142 0.000 0.915 90 D CB -0.085 40.810 40.800 0.159 0.000 0.896 90 D HN 0.070 nan 8.370 nan 0.000 0.523 91 T N 1.280 115.868 114.554 0.057 0.000 2.825 91 T HA 0.437 4.783 4.350 -0.007 0.000 0.270 91 T C -0.055 174.620 174.700 -0.041 0.000 0.919 91 T CA 0.099 62.207 62.100 0.013 0.000 1.159 91 T CB 0.015 68.906 68.868 0.037 0.000 0.889 91 T HN 0.164 nan 8.240 nan 0.000 0.565 92 A N 2.974 125.694 122.820 -0.166 0.000 2.490 92 A HA 0.593 4.909 4.320 -0.007 0.000 0.292 92 A C -0.640 176.608 177.584 -0.561 0.000 1.047 92 A CA -0.983 50.914 52.037 -0.234 0.000 0.632 92 A CB 0.450 19.390 19.000 -0.100 0.000 1.323 92 A HN 0.455 nan 8.150 nan 0.000 0.448 93 V N -0.034 119.659 119.914 -0.369 0.000 2.924 93 V HA 0.419 4.535 4.120 -0.007 0.000 0.305 93 V C -0.452 175.412 176.094 -0.382 0.000 1.073 93 V CA 0.397 62.473 62.300 -0.374 0.000 1.098 93 V CB -0.016 31.769 31.823 -0.063 0.000 1.000 93 V HN 0.693 nan 8.190 nan 0.000 0.484 94 Y N 1.603 121.914 120.300 0.019 0.000 2.477 94 Y HA 0.718 5.263 4.550 -0.008 0.000 0.347 94 Y C -0.617 175.381 175.900 0.163 0.000 0.981 94 Y CA -0.814 57.378 58.100 0.154 0.000 1.033 94 Y CB 2.128 40.537 38.460 -0.085 0.000 1.245 94 Y HN 0.465 nan 8.280 nan 0.000 0.455 95 F N 1.179 121.529 119.950 0.667 0.000 2.593 95 F HA 0.727 5.250 4.527 -0.006 0.000 0.320 95 F C -0.325 175.856 175.800 0.635 0.000 1.060 95 F CA -1.323 57.076 58.000 0.665 0.000 0.940 95 F CB 1.649 41.049 39.000 0.668 0.000 1.268 95 F HN 0.522 nan 8.300 nan 0.000 0.475 96 c N 0.470 119.317 118.600 0.411 0.000 2.634 96 c HA 1.029 5.595 4.570 -0.007 0.000 0.313 96 c C -0.228 173.775 174.090 -0.144 0.000 1.198 96 c CA -0.837 55.340 56.329 -0.254 0.000 1.605 96 c CB 0.592 42.580 42.510 -0.870 0.000 2.196 96 c HN 1.124 nan 8.230 nan 0.000 0.486 97 A N 1.858 124.397 122.820 -0.469 0.000 2.504 97 A HA 0.987 5.303 4.320 -0.007 0.000 0.285 97 A C 0.335 177.564 177.584 -0.592 0.000 1.261 97 A CA -0.424 51.215 52.037 -0.663 0.000 0.741 97 A CB 1.166 19.313 19.000 -1.421 0.000 1.327 97 A HN 1.094 nan 8.150 nan 0.000 0.441 98 R N -1.148 119.042 120.500 -0.517 0.000 2.769 98 R HA 0.211 4.547 4.340 -0.007 0.000 0.191 98 R C -1.314 174.797 176.300 -0.316 0.000 0.881 98 R CA -0.011 55.816 56.100 -0.454 0.000 1.133 98 R CB -0.174 29.847 30.300 -0.465 0.000 1.607 98 R HN 0.462 nan 8.270 nan 0.000 0.613 99 D N 2.580 122.886 120.400 -0.157 0.000 2.358 99 D HA 0.025 4.660 4.640 -0.007 0.000 0.258 99 D C -1.033 175.391 176.300 0.206 0.000 1.223 99 D CA 0.005 54.002 54.000 -0.005 0.000 0.886 99 D CB 0.429 41.245 40.800 0.026 0.000 1.120 99 D HN 0.048 nan 8.370 nan 0.000 0.482 100 Y N 2.757 123.063 120.300 0.010 0.000 2.442 100 Y HA 0.098 4.645 4.550 -0.005 0.000 0.330 100 Y C 0.642 176.581 175.900 0.066 0.000 1.129 100 Y CA -0.652 57.513 58.100 0.107 0.000 1.365 100 Y CB 0.045 38.473 38.460 -0.053 0.000 1.233 100 Y HN 0.589 nan 8.280 nan 0.000 0.529 101 E N 3.242 123.779 120.200 0.562 0.000 2.310 101 E HA -0.092 4.254 4.350 -0.007 0.000 0.260 101 E C 0.052 176.741 176.600 0.148 0.000 1.101 101 E CA 0.505 57.042 56.400 0.229 0.000 0.751 101 E CB -1.706 28.006 29.700 0.021 0.000 1.285 101 E HN 1.272 nan 8.360 nan 0.000 0.400 102 G N 0.603 109.506 108.800 0.172 0.000 3.439 102 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.686 102 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.686 102 G C -0.284 174.780 174.900 0.273 0.000 1.075 102 G CA -0.473 44.692 45.100 0.109 0.000 0.926 102 G HN 0.237 nan 8.290 nan 0.000 0.485 103 F N 1.969 121.943 119.950 0.041 0.000 2.506 103 F HA 0.335 4.858 4.527 -0.007 0.000 0.369 103 F C 1.712 177.586 175.800 0.122 0.000 1.114 103 F CA -0.248 57.697 58.000 -0.092 0.000 1.121 103 F CB 0.822 39.514 39.000 -0.513 0.000 1.104 103 F HN 0.687 nan 8.300 nan 0.000 0.564 104 A N 4.324 127.285 122.820 0.235 0.000 1.871 104 A HA 0.011 4.327 4.320 -0.007 0.000 0.211 104 A C -0.124 177.702 177.584 0.403 0.000 1.207 104 A CA 0.910 53.062 52.037 0.191 0.000 0.620 104 A CB 0.033 19.001 19.000 -0.053 0.000 0.860 104 A HN 0.556 nan 8.150 nan 0.000 0.450 105 Y N -1.615 118.837 120.300 0.253 0.000 2.364 105 Y HA 0.506 5.054 4.550 -0.003 0.000 0.340 105 Y C -0.684 175.433 175.900 0.360 0.000 0.975 105 Y CA -2.145 56.158 58.100 0.339 0.000 1.089 105 Y CB 0.825 39.416 38.460 0.219 0.000 1.192 105 Y HN 0.398 nan 8.280 nan 0.000 0.454 106 W N 0.715 122.196 121.300 0.301 0.000 3.330 106 W HA 0.778 5.431 4.660 -0.010 0.000 0.364 106 W C 0.401 177.024 176.519 0.173 0.000 1.369 106 W CA -1.227 56.262 57.345 0.241 0.000 1.094 106 W CB 0.025 29.685 29.460 0.334 0.000 1.857 106 W HN 0.614 nan 8.180 nan 0.000 0.646 112 V N 3.086 122.878 119.914 -0.204 0.000 2.540 112 V HA 0.726 4.842 4.120 -0.007 0.000 0.302 112 V C -0.216 175.819 176.094 -0.099 0.000 1.035 112 V CA -0.265 61.963 62.300 -0.120 0.000 0.873 112 V CB 2.214 34.008 31.823 -0.048 0.000 0.992 112 V HN 0.815 nan 8.190 nan 0.000 0.428 113 T N 3.546 118.066 114.554 -0.057 0.000 2.887 113 T HA 0.581 4.926 4.350 -0.007 0.000 0.288 113 T C -0.626 174.094 174.700 0.034 0.000 1.021 113 T CA -0.483 61.602 62.100 -0.025 0.000 1.000 113 T CB 1.990 70.812 68.868 -0.077 0.000 1.034 113 T HN 0.310 nan 8.240 nan 0.000 0.467 114 V N 2.674 122.631 119.914 0.070 0.000 2.311 114 V HA 0.687 4.803 4.120 -0.007 0.000 0.275 114 V C 0.029 176.211 176.094 0.146 0.000 1.022 114 V CA -0.304 62.050 62.300 0.091 0.000 0.830 114 V CB 0.839 32.706 31.823 0.073 0.000 1.012 114 V HN 0.925 nan 8.190 nan 0.000 0.452 115 S N 2.856 118.661 115.700 0.175 0.000 2.651 115 S HA 0.581 5.047 4.470 -0.007 0.000 0.279 115 S C 0.858 175.532 174.600 0.123 0.000 1.148 115 S CA 0.081 58.416 58.200 0.226 0.000 0.837 115 S CB 2.404 65.939 63.200 0.557 0.000 1.138 115 S HN 0.565 nan 8.310 nan 0.000 0.478 116 S N 1.423 117.144 115.700 0.036 0.000 2.384 116 S HA 0.396 4.861 4.470 -0.007 0.000 0.217 116 S C 0.775 175.336 174.600 -0.065 0.000 1.041 116 S CA 0.411 58.595 58.200 -0.026 0.000 0.948 116 S CB -0.504 62.659 63.200 -0.061 0.000 0.872 116 S HN 1.019 nan 8.310 nan 0.000 0.512 117 A N 2.378 125.077 122.820 -0.201 0.000 2.309 117 A HA 0.523 4.839 4.320 -0.007 0.000 0.298 117 A C 0.359 177.888 177.584 -0.092 0.000 1.165 117 A CA -0.494 51.428 52.037 -0.192 0.000 0.821 117 A CB 0.495 19.316 19.000 -0.298 0.000 1.102 117 A HN 0.090 nan 8.150 nan 0.000 0.500 118 K N 0.641 121.064 120.400 0.039 0.000 2.273 118 K HA 0.223 4.539 4.320 -0.007 0.000 0.240 118 K C 0.589 177.333 176.600 0.239 0.000 1.056 118 K CA 0.383 56.767 56.287 0.161 0.000 0.910 118 K CB 0.395 32.956 32.500 0.103 0.000 1.196 118 K HN 0.876 nan 8.250 nan 0.000 0.509 119 T N -0.350 114.353 114.554 0.248 0.000 2.866 119 T HA 0.037 4.383 4.350 -0.007 0.000 0.293 119 T C 0.212 175.010 174.700 0.162 0.000 1.005 119 T CA -0.294 61.961 62.100 0.258 0.000 1.162 119 T CB -0.430 68.577 68.868 0.233 0.000 0.968 119 T HN 0.543 nan 8.240 nan 0.000 0.530 120 T N 1.592 116.220 114.554 0.122 0.000 2.937 120 T HA 0.546 4.892 4.350 -0.007 0.000 0.297 120 T C -2.902 171.745 174.700 -0.088 0.000 0.991 120 T CA -1.990 60.132 62.100 0.037 0.000 0.990 120 T CB 1.666 70.567 68.868 0.055 0.000 0.991 120 T HN 0.522 nan 8.240 nan 0.000 0.440 121 P HA 0.072 nan 4.420 nan 0.000 0.269 121 P C -2.457 174.758 177.300 -0.141 0.000 1.185 121 P CA -0.508 62.490 63.100 -0.170 0.000 0.769 121 P CB -0.242 31.428 31.700 -0.051 0.000 0.809 122 P HA 0.197 nan 4.420 nan 0.000 0.284 122 P C -0.854 176.426 177.300 -0.033 0.000 1.292 122 P CA -0.478 62.625 63.100 0.005 0.000 0.800 122 P CB 0.934 32.612 31.700 -0.036 0.000 1.188 123 S N -0.392 115.269 115.700 -0.066 0.000 2.596 123 S HA 0.372 4.838 4.470 -0.007 0.000 0.318 123 S C -0.539 173.785 174.600 -0.460 0.000 1.097 123 S CA -0.647 57.436 58.200 -0.195 0.000 1.080 123 S CB 0.958 64.069 63.200 -0.149 0.000 0.991 123 S HN 0.393 nan 8.310 nan 0.000 0.471 124 V N 5.565 125.276 119.914 -0.337 0.000 2.417 124 V HA 0.693 4.809 4.120 -0.007 0.000 0.291 124 V C -2.036 173.970 176.094 -0.146 0.000 1.024 124 V CA -0.470 61.646 62.300 -0.306 0.000 0.861 124 V CB 0.799 32.540 31.823 -0.136 0.000 0.985 124 V HN 0.790 nan 8.190 nan 0.000 0.436 125 Y N 7.230 127.556 120.300 0.043 0.000 2.391 125 Y HA 0.640 5.186 4.550 -0.007 0.000 0.341 125 Y C -2.366 173.577 175.900 0.072 0.000 0.965 125 Y CA -3.645 54.486 58.100 0.052 0.000 1.067 125 Y CB 1.628 40.121 38.460 0.055 0.000 1.199 125 Y HN 0.475 nan 8.280 nan 0.000 0.450 126 P HA 0.230 nan 4.420 nan 0.000 0.276 126 P C -0.836 176.604 177.300 0.233 0.000 1.230 126 P CA -0.062 63.168 63.100 0.215 0.000 0.776 126 P CB 1.498 33.322 31.700 0.206 0.000 0.888 127 L N 3.104 124.472 121.223 0.242 0.000 2.294 127 L HA 0.695 5.031 4.340 -0.007 0.000 0.283 127 L C 0.334 177.335 176.870 0.218 0.000 1.015 127 L CA -0.381 54.586 54.840 0.211 0.000 0.831 127 L CB 1.228 43.403 42.059 0.192 0.000 1.217 127 L HN 0.480 nan 8.230 nan 0.000 0.420 128 A N 5.482 128.433 122.820 0.219 0.000 2.594 128 A HA 1.032 5.348 4.320 -0.007 0.000 0.291 128 A C -2.621 175.103 177.584 0.233 0.000 1.105 128 A CA -0.553 51.645 52.037 0.270 0.000 0.694 128 A CB 2.246 21.523 19.000 0.461 0.000 1.291 128 A HN 0.578 nan 8.150 nan 0.000 0.410 129 P HA 0.853 nan 4.420 nan 0.000 0.328 129 P C -0.012 177.437 177.300 0.249 0.000 0.771 129 P CA 0.549 63.765 63.100 0.193 0.000 0.562 129 P CB 0.769 32.548 31.700 0.132 0.000 1.289 130 G N -0.983 107.915 108.800 0.163 0.000 2.260 130 G HA2 0.431 4.387 3.960 -0.007 0.000 0.250 130 G HA3 0.431 4.387 3.960 -0.007 0.000 0.250 130 G C -0.721 174.236 174.900 0.094 0.000 1.340 130 G CA 0.559 45.752 45.100 0.154 0.000 1.056 130 G HN 0.780 nan 8.290 nan 0.000 0.471 131 A N -0.954 121.915 122.820 0.082 0.000 2.671 131 A HA 0.963 5.279 4.320 -0.007 0.000 0.265 131 A C 0.619 178.229 177.584 0.044 0.000 1.148 131 A CA 1.457 53.526 52.037 0.053 0.000 0.977 131 A CB -0.149 18.877 19.000 0.044 0.000 1.242 131 A HN 2.460 nan 8.150 nan 0.000 0.591 140 T N 1.218 115.651 114.554 -0.201 0.000 4.009 140 T HA 0.669 5.015 4.350 -0.007 0.000 0.323 140 T C -1.090 173.491 174.700 -0.199 0.000 0.760 140 T CA -0.350 61.654 62.100 -0.161 0.000 0.987 140 T CB 0.366 69.187 68.868 -0.079 0.000 1.070 140 T HN 1.281 nan 8.240 nan 0.000 0.471 141 L N 0.470 121.543 121.223 -0.250 0.000 2.309 141 L HA 1.102 5.438 4.340 -0.007 0.000 0.240 141 L C 0.150 176.958 176.870 -0.103 0.000 1.136 141 L CA -1.212 53.509 54.840 -0.198 0.000 0.985 141 L CB 1.088 42.926 42.059 -0.369 0.000 1.572 141 L HN 0.959 nan 8.230 nan 0.000 0.426 142 G N -1.430 107.401 108.800 0.051 0.000 2.335 142 G HA2 0.497 4.452 3.960 -0.007 0.000 0.291 142 G HA3 0.497 4.452 3.960 -0.007 0.000 0.291 142 G C -1.768 173.466 174.900 0.555 0.000 1.261 142 G CA -0.039 45.236 45.100 0.293 0.000 0.871 142 G HN 1.585 nan 8.290 nan 0.000 0.491 143 c N -0.890 118.042 118.600 0.552 0.000 3.181 143 c HA 0.827 5.393 4.570 -0.007 0.000 0.362 143 c C -0.865 173.338 174.090 0.188 0.000 1.125 143 c CA -0.900 55.614 56.329 0.309 0.000 1.265 143 c CB 0.656 43.267 42.510 0.168 0.000 1.632 143 c HN 1.340 nan 8.230 nan 0.000 0.525 144 L N 3.413 124.717 121.223 0.135 0.000 2.334 144 L HA 0.985 5.321 4.340 -0.007 0.000 0.272 144 L C -0.914 175.926 176.870 -0.051 0.000 1.020 144 L CA -0.488 54.399 54.840 0.080 0.000 0.812 144 L CB 1.893 44.025 42.059 0.122 0.000 1.264 144 L HN 0.790 nan 8.230 nan 0.000 0.439 145 V N 3.602 123.493 119.914 -0.038 0.000 2.686 145 V HA 0.588 4.704 4.120 -0.007 0.000 0.306 145 V C -0.845 175.253 176.094 0.008 0.000 1.065 145 V CA -0.692 61.566 62.300 -0.070 0.000 0.894 145 V CB 1.634 33.462 31.823 0.008 0.000 1.004 145 V HN 0.859 nan 8.190 nan 0.000 0.424 146 K N 2.177 122.538 120.400 -0.066 0.000 2.551 146 K HA 0.712 5.028 4.320 -0.007 0.000 0.269 146 K C 0.089 176.672 176.600 -0.027 0.000 0.949 146 K CA -0.159 56.110 56.287 -0.031 0.000 0.849 146 K CB 2.233 34.705 32.500 -0.046 0.000 1.411 146 K HN 1.612 nan 8.250 nan 0.000 0.432 147 G N 1.913 110.657 108.800 -0.094 0.000 2.291 147 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.271 147 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.271 147 G C -0.900 173.997 174.900 -0.004 0.000 1.099 147 G CA 0.663 45.727 45.100 -0.061 0.000 0.919 147 G HN 0.866 nan 8.290 nan 0.000 0.496 148 Y N -3.009 117.333 120.300 0.071 0.000 2.633 148 Y HA 0.870 5.416 4.550 -0.007 0.000 0.339 148 Y C 0.399 176.454 175.900 0.258 0.000 1.045 148 Y CA -2.159 55.956 58.100 0.024 0.000 1.098 148 Y CB 0.916 39.288 38.460 -0.148 0.000 1.296 148 Y HN 0.205 nan 8.280 nan 0.000 0.494 149 F N 1.711 121.850 119.950 0.315 0.000 2.373 149 F HA 0.532 5.055 4.527 -0.006 0.000 0.253 149 F C -2.177 173.814 175.800 0.320 0.000 0.954 149 F CA -0.914 57.287 58.000 0.334 0.000 1.136 149 F CB -0.588 38.534 39.000 0.203 0.000 1.342 149 F HN 0.395 nan 8.300 nan 0.000 0.701 150 P HA -0.128 nan 4.420 nan 0.000 0.261 150 P C 0.191 177.297 177.300 -0.323 0.000 1.158 150 P CA 0.709 63.545 63.100 -0.440 0.000 0.758 150 P CB 0.270 31.903 31.700 -0.112 0.000 0.763 151 E N 1.670 121.606 120.200 -0.440 0.000 2.533 151 E HA -0.027 4.319 4.350 -0.007 0.000 0.201 151 E C -1.563 174.851 176.600 -0.310 0.000 1.097 151 E CA -0.037 56.104 56.400 -0.431 0.000 0.887 151 E CB -0.648 28.840 29.700 -0.355 0.000 0.855 151 E HN 0.501 nan 8.360 nan 0.000 0.540 152 P HA 0.199 nan 4.420 nan 0.000 0.301 152 P C -1.265 175.839 177.300 -0.327 0.000 1.361 152 P CA -0.648 62.286 63.100 -0.276 0.000 0.994 152 P CB 1.973 33.516 31.700 -0.262 0.000 1.234 153 V N -1.617 118.125 119.914 -0.288 0.000 2.818 153 V HA 0.305 4.420 4.120 -0.007 0.000 0.256 153 V C -0.405 175.561 176.094 -0.213 0.000 0.925 153 V CA -0.515 61.598 62.300 -0.311 0.000 0.908 153 V CB 0.332 31.858 31.823 -0.496 0.000 1.052 153 V HN 0.395 nan 8.190 nan 0.000 0.498 154 T N 5.787 120.232 114.554 -0.183 0.000 2.793 154 T HA 0.437 4.783 4.350 -0.007 0.000 0.289 154 T C -0.241 174.369 174.700 -0.151 0.000 0.956 154 T CA 0.626 62.640 62.100 -0.143 0.000 1.177 154 T CB 0.709 69.501 68.868 -0.126 0.000 0.897 154 T HN 0.804 nan 8.240 nan 0.000 0.533 155 L N 4.503 125.640 121.223 -0.144 0.000 2.319 155 L HA 0.567 4.903 4.340 -0.007 0.000 0.281 155 L C -0.351 176.402 176.870 -0.195 0.000 1.005 155 L CA -0.206 54.519 54.840 -0.193 0.000 0.828 155 L CB 1.361 43.307 42.059 -0.187 0.000 1.227 155 L HN 0.531 nan 8.230 nan 0.000 0.415 156 T N 2.789 117.201 114.554 -0.238 0.000 2.912 156 T HA 0.286 4.632 4.350 -0.007 0.000 0.288 156 T C -0.052 174.470 174.700 -0.297 0.000 1.030 156 T CA -0.168 61.836 62.100 -0.160 0.000 1.020 156 T CB 1.558 70.378 68.868 -0.080 0.000 1.056 156 T HN 0.696 nan 8.240 nan 0.000 0.480 157 W N 1.406 122.692 121.300 -0.023 0.000 2.619 157 W HA 0.222 4.878 4.660 -0.008 0.000 0.309 157 W C 2.365 178.885 176.519 0.001 0.000 1.126 157 W CA 0.384 57.722 57.345 -0.010 0.000 1.472 157 W CB 0.087 29.534 29.460 -0.020 0.000 1.164 157 W HN 0.637 nan 8.180 nan 0.000 0.503 158 N N -1.976 116.879 118.700 0.258 0.000 2.684 158 N HA -0.039 4.697 4.740 -0.007 0.000 0.220 158 N C 1.309 176.868 175.510 0.081 0.000 1.037 158 N CA 1.363 54.505 53.050 0.153 0.000 0.975 158 N CB 0.466 39.038 38.487 0.143 0.000 1.426 158 N HN 0.041 nan 8.380 nan 0.000 0.450 159 S N -2.371 113.371 115.700 0.070 0.000 3.718 159 S HA 0.322 4.788 4.470 -0.007 0.000 0.238 159 S C 0.880 175.500 174.600 0.033 0.000 1.136 159 S CA 0.412 58.635 58.200 0.038 0.000 0.950 159 S CB 1.630 64.850 63.200 0.032 0.000 1.096 159 S HN 0.294 nan 8.310 nan 0.000 0.467 160 G N 0.479 109.304 108.800 0.042 0.000 3.216 160 G HA2 0.111 4.067 3.960 -0.007 0.000 0.221 160 G HA3 0.111 4.067 3.960 -0.007 0.000 0.221 160 G C 0.237 175.152 174.900 0.025 0.000 0.949 160 G CA 0.328 45.447 45.100 0.032 0.000 0.952 160 G HN 0.479 nan 8.290 nan 0.000 0.657 161 S N 0.069 115.789 115.700 0.033 0.000 2.559 161 S HA 0.348 4.814 4.470 -0.007 0.000 0.226 161 S C 0.847 175.460 174.600 0.021 0.000 1.000 161 S CA -0.090 58.123 58.200 0.022 0.000 0.948 161 S CB 0.274 63.488 63.200 0.024 0.000 0.870 161 S HN 0.200 nan 8.310 nan 0.000 0.497 162 L N 2.185 123.429 121.223 0.035 0.000 3.218 162 L HA 0.445 4.781 4.340 -0.007 0.000 0.279 162 L C 0.130 176.992 176.870 -0.013 0.000 1.287 162 L CA 0.319 55.168 54.840 0.016 0.000 1.024 162 L CB -0.401 41.700 42.059 0.070 0.000 1.409 162 L HN 0.132 nan 8.230 nan 0.000 0.580 163 S N -0.791 114.900 115.700 -0.014 0.000 2.671 163 S HA 0.259 4.725 4.470 -0.007 0.000 0.272 163 S C 0.871 175.429 174.600 -0.070 0.000 1.174 163 S CA -0.300 57.880 58.200 -0.033 0.000 1.004 163 S CB 1.167 64.358 63.200 -0.016 0.000 1.077 163 S HN 0.300 nan 8.310 nan 0.000 0.553 164 S N -0.382 115.269 115.700 -0.081 0.000 3.356 164 S HA -0.108 4.358 4.470 -0.007 0.000 0.376 164 S C 0.600 175.124 174.600 -0.127 0.000 0.924 164 S CA 0.744 58.886 58.200 -0.097 0.000 1.316 164 S CB -1.421 61.740 63.200 -0.064 0.000 0.922 164 S HN 1.364 nan 8.310 nan 0.000 0.553 165 G N -0.239 108.446 108.800 -0.191 0.000 4.276 165 G HA2 0.174 4.130 3.960 -0.007 0.000 0.178 165 G HA3 0.174 4.130 3.960 -0.007 0.000 0.178 165 G C -0.062 174.640 174.900 -0.331 0.000 0.785 165 G CA 0.230 45.198 45.100 -0.219 0.000 0.853 165 G HN 0.840 nan 8.290 nan 0.000 0.428 166 V N 2.359 122.082 119.914 -0.319 0.000 2.811 166 V HA 0.395 4.511 4.120 -0.007 0.000 0.302 166 V C -0.080 175.716 176.094 -0.497 0.000 1.063 166 V CA -0.059 62.061 62.300 -0.301 0.000 1.088 166 V CB 1.113 32.896 31.823 -0.066 0.000 0.982 166 V HN 0.332 nan 8.190 nan 0.000 0.485 167 H N 1.557 120.529 119.070 -0.163 0.000 2.917 167 H HA 0.274 4.826 4.556 -0.007 0.000 0.279 167 H C -0.471 174.491 175.328 -0.610 0.000 1.211 167 H CA -0.402 55.391 56.048 -0.425 0.000 1.534 167 H CB 1.409 30.889 29.762 -0.471 0.000 1.581 167 H HN 0.603 nan 8.280 nan 0.000 0.510 168 T N 4.607 118.974 114.554 -0.311 0.000 2.723 168 T HA 0.251 4.597 4.350 -0.007 0.000 0.297 168 T C 0.502 175.017 174.700 -0.309 0.000 0.925 168 T CA -0.218 61.768 62.100 -0.189 0.000 1.030 168 T CB -0.124 68.707 68.868 -0.062 0.000 0.905 168 T HN 0.160 nan 8.240 nan 0.000 0.502 169 F N 4.963 124.992 119.950 0.131 0.000 2.371 169 F HA 0.370 4.893 4.527 -0.007 0.000 0.329 169 F C -1.198 174.658 175.800 0.092 0.000 1.107 169 F CA -2.382 55.680 58.000 0.103 0.000 1.137 169 F CB 0.335 39.390 39.000 0.093 0.000 1.214 169 F HN 0.365 nan 8.300 nan 0.000 0.536 170 P HA -0.030 nan 4.420 nan 0.000 0.270 170 P C -0.756 176.664 177.300 0.200 0.000 1.216 170 P CA -0.273 62.938 63.100 0.185 0.000 0.788 170 P CB 0.424 32.223 31.700 0.166 0.000 0.883 171 A N 0.920 123.857 122.820 0.195 0.000 2.346 171 A HA 0.428 4.743 4.320 -0.007 0.000 0.252 171 A C -0.164 177.574 177.584 0.257 0.000 1.089 171 A CA -0.284 51.916 52.037 0.272 0.000 0.797 171 A CB 0.221 19.394 19.000 0.289 0.000 1.047 171 A HN 0.401 nan 8.150 nan 0.000 0.494 172 V N 1.111 121.184 119.914 0.265 0.000 2.841 172 V HA 0.488 4.603 4.120 -0.007 0.000 0.310 172 V C -0.985 175.109 176.094 0.001 0.000 1.090 172 V CA -0.509 61.861 62.300 0.118 0.000 0.930 172 V CB 1.832 33.701 31.823 0.076 0.000 1.014 172 V HN 0.742 nan 8.190 nan 0.000 0.425 173 L N 4.819 125.971 121.223 -0.119 0.000 2.353 173 L HA 0.640 4.975 4.340 -0.007 0.000 0.270 173 L C -0.185 176.557 176.870 -0.214 0.000 1.003 173 L CA -0.653 53.993 54.840 -0.324 0.000 0.862 173 L CB 1.212 43.007 42.059 -0.440 0.000 1.221 173 L HN 0.592 nan 8.230 nan 0.000 0.430 174 Q N 1.136 120.815 119.800 -0.202 0.000 2.230 174 Q HA 0.440 4.776 4.340 -0.007 0.000 0.248 174 Q C -0.412 175.486 176.000 -0.170 0.000 0.915 174 Q CA -0.729 54.994 55.803 -0.134 0.000 0.900 174 Q CB 1.917 30.596 28.738 -0.098 0.000 1.229 174 Q HN 0.531 nan 8.270 nan 0.000 0.439 175 S N 1.839 117.462 115.700 -0.129 0.000 2.498 175 S HA 0.040 4.506 4.470 -0.007 0.000 0.281 175 S C -0.453 174.064 174.600 -0.139 0.000 1.265 175 S CA 0.116 58.236 58.200 -0.134 0.000 1.071 175 S CB -0.193 62.949 63.200 -0.096 0.000 0.894 175 S HN 0.739 nan 8.310 nan 0.000 0.491 176 D N 1.097 121.404 120.400 -0.155 0.000 2.947 176 D HA -0.140 4.495 4.640 -0.007 0.000 0.224 176 D C -0.937 175.252 176.300 -0.185 0.000 1.132 176 D CA 0.922 54.805 54.000 -0.195 0.000 0.801 176 D CB -1.391 39.254 40.800 -0.259 0.000 1.097 176 D HN 0.419 nan 8.370 nan 0.000 0.431 177 L N -0.934 120.236 121.223 -0.088 0.000 2.612 177 L HA 0.478 4.813 4.340 -0.007 0.000 0.256 177 L C -0.625 176.152 176.870 -0.155 0.000 0.949 177 L CA -1.005 53.823 54.840 -0.021 0.000 0.867 177 L CB 1.523 43.537 42.059 -0.075 0.000 1.417 177 L HN -0.142 nan 8.230 nan 0.000 0.414 178 Y N -0.285 119.825 120.300 -0.317 0.000 2.631 178 Y HA 0.776 5.322 4.550 -0.007 0.000 0.328 178 Y C 0.091 175.642 175.900 -0.582 0.000 1.118 178 Y CA -0.430 57.351 58.100 -0.531 0.000 1.206 178 Y CB 2.572 40.492 38.460 -0.901 0.000 1.337 178 Y HN 0.394 nan 8.280 nan 0.000 0.515 179 T N 2.252 116.707 114.554 -0.164 0.000 3.097 179 T HA 0.552 4.898 4.350 -0.007 0.000 0.332 179 T C -1.948 172.829 174.700 0.129 0.000 1.269 179 T CA -0.632 61.447 62.100 -0.035 0.000 1.076 179 T CB 1.338 70.197 68.868 -0.014 0.000 1.209 179 T HN 0.584 nan 8.240 nan 0.000 0.474 180 L N 2.241 123.575 121.223 0.185 0.000 2.582 180 L HA 0.848 5.184 4.340 -0.007 0.000 0.257 180 L C -1.115 175.859 176.870 0.174 0.000 0.974 180 L CA -0.455 54.510 54.840 0.209 0.000 0.851 180 L CB 2.064 44.285 42.059 0.269 0.000 1.424 180 L HN 0.829 nan 8.230 nan 0.000 0.412 181 S N 1.005 116.832 115.700 0.212 0.000 2.634 181 S HA 0.948 5.414 4.470 -0.007 0.000 0.296 181 S C -0.850 173.974 174.600 0.372 0.000 1.104 181 S CA -0.109 58.237 58.200 0.243 0.000 0.920 181 S CB 1.843 65.166 63.200 0.205 0.000 1.111 181 S HN 1.000 nan 8.310 nan 0.000 0.493 182 S N -0.118 115.827 115.700 0.408 0.000 2.562 182 S HA 0.650 5.116 4.470 -0.007 0.000 0.274 182 S C -0.961 173.993 174.600 0.591 0.000 1.160 182 S CA -0.506 57.964 58.200 0.450 0.000 0.933 182 S CB 1.133 64.507 63.200 0.291 0.000 1.100 182 S HN 1.477 nan 8.310 nan 0.000 0.468 183 S N 2.009 118.019 115.700 0.516 0.000 2.473 183 S HA 0.687 5.153 4.470 -0.007 0.000 0.307 183 S C -0.746 173.846 174.600 -0.013 0.000 1.094 183 S CA -0.566 57.833 58.200 0.331 0.000 1.070 183 S CB 1.438 64.860 63.200 0.370 0.000 1.019 183 S HN 1.847 nan 8.310 nan 0.000 0.480 184 V N 5.444 125.023 119.914 -0.558 0.000 2.284 184 V HA 0.474 4.590 4.120 -0.007 0.000 0.274 184 V C -0.201 175.587 176.094 -0.509 0.000 1.023 184 V CA -0.209 61.621 62.300 -0.783 0.000 0.808 184 V CB 0.682 31.496 31.823 -1.681 0.000 1.035 184 V HN 1.006 nan 8.190 nan 0.000 0.445 185 T N 6.701 121.117 114.554 -0.231 0.000 2.775 185 T HA 0.223 4.569 4.350 -0.007 0.000 0.281 185 T C 0.290 174.865 174.700 -0.209 0.000 0.908 185 T CA 0.097 62.099 62.100 -0.163 0.000 1.123 185 T CB 0.423 69.277 68.868 -0.022 0.000 0.879 185 T HN 0.583 nan 8.240 nan 0.000 0.547 186 V N 4.240 123.989 119.914 -0.275 0.000 2.260 186 V HA 0.109 4.225 4.120 -0.007 0.000 0.262 186 V C 1.537 177.506 176.094 -0.208 0.000 1.163 186 V CA -0.483 61.665 62.300 -0.252 0.000 1.194 186 V CB -0.111 31.518 31.823 -0.323 0.000 1.339 186 V HN 0.850 nan 8.190 nan 0.000 0.492 187 T N 0.224 114.691 114.554 -0.146 0.000 3.093 187 T HA -0.136 4.209 4.350 -0.007 0.000 0.270 187 T C 1.264 175.906 174.700 -0.097 0.000 1.170 187 T CA 0.934 62.967 62.100 -0.112 0.000 1.072 187 T CB -0.118 68.709 68.868 -0.069 0.000 0.863 187 T HN 0.517 nan 8.240 nan 0.000 0.562 188 S N 1.759 117.393 115.700 -0.109 0.000 2.670 188 S HA 0.020 4.486 4.470 -0.007 0.000 0.308 188 S C 1.734 176.299 174.600 -0.059 0.000 1.232 188 S CA 0.201 58.354 58.200 -0.078 0.000 1.126 188 S CB 0.057 63.207 63.200 -0.083 0.000 0.897 188 S HN 0.722 nan 8.310 nan 0.000 0.508 189 S N 3.995 119.680 115.700 -0.024 0.000 2.545 189 S HA -0.262 4.204 4.470 -0.007 0.000 0.311 189 S C 0.799 175.426 174.600 0.046 0.000 1.239 189 S CA 2.154 60.359 58.200 0.008 0.000 1.200 189 S CB -1.170 62.037 63.200 0.012 0.000 1.217 189 S HN 0.695 nan 8.310 nan 0.000 0.441 190 T N 0.880 115.470 114.554 0.059 0.000 3.042 190 T HA 0.254 4.599 4.350 -0.007 0.000 0.356 190 T C 0.356 175.167 174.700 0.185 0.000 1.233 190 T CA -0.601 61.563 62.100 0.108 0.000 1.038 190 T CB 0.635 69.549 68.868 0.077 0.000 1.089 190 T HN 0.422 nan 8.240 nan 0.000 0.531 191 W N 3.890 125.193 121.300 0.004 0.000 2.304 191 W HA -0.059 4.597 4.660 -0.006 0.000 0.315 191 W C -1.672 174.856 176.519 0.015 0.000 1.233 191 W CA 1.619 58.970 57.345 0.010 0.000 1.261 191 W CB -0.679 28.789 29.460 0.014 0.000 1.150 191 W HN 0.455 nan 8.180 nan 0.000 0.494 196 I N 0.090 120.821 120.570 0.267 0.000 3.941 196 I HA 0.916 5.082 4.170 -0.007 0.000 0.253 196 I C 0.505 176.765 176.117 0.238 0.000 1.212 196 I CA -0.600 60.871 61.300 0.285 0.000 1.245 196 I CB 1.320 39.555 38.000 0.391 0.000 1.413 196 I HN 1.084 nan 8.210 nan 0.000 0.491 197 T N 0.088 114.809 114.554 0.279 0.000 2.820 197 T HA 0.162 4.508 4.350 -0.007 0.000 0.326 197 T C -1.936 172.848 174.700 0.139 0.000 1.856 197 T CA -0.399 61.809 62.100 0.181 0.000 1.023 197 T CB 0.857 69.795 68.868 0.117 0.000 1.810 197 T HN 0.623 nan 8.240 nan 0.000 0.514 198 c N 3.356 121.935 118.600 -0.035 0.000 2.801 198 c HA 0.462 5.028 4.570 -0.007 0.000 0.296 198 c C -0.434 173.496 174.090 -0.267 0.000 1.054 198 c CA -1.046 55.092 56.329 -0.318 0.000 1.442 198 c CB -1.256 41.013 42.510 -0.401 0.000 1.860 198 c HN 0.824 nan 8.230 nan 0.000 0.459 199 N N 2.499 121.053 118.700 -0.243 0.000 2.402 199 N HA 0.335 5.071 4.740 -0.007 0.000 0.259 199 N C -0.255 175.123 175.510 -0.221 0.000 1.167 199 N CA -0.027 52.918 53.050 -0.174 0.000 0.949 199 N CB 0.729 39.148 38.487 -0.114 0.000 1.212 199 N HN 0.368 nan 8.380 nan 0.000 0.493 200 V N 0.785 120.585 119.914 -0.190 0.000 2.834 200 V HA 0.854 4.970 4.120 -0.007 0.000 0.313 200 V C 0.054 176.066 176.094 -0.137 0.000 1.060 200 V CA -0.915 61.272 62.300 -0.189 0.000 0.989 200 V CB 1.658 33.371 31.823 -0.183 0.000 1.041 200 V HN 0.685 nan 8.190 nan 0.000 0.459 201 A N 1.936 124.673 122.820 -0.138 0.000 2.414 201 A HA 0.552 4.868 4.320 -0.007 0.000 0.286 201 A C -0.936 176.579 177.584 -0.116 0.000 1.073 201 A CA -0.449 51.521 52.037 -0.111 0.000 0.727 201 A CB 0.782 19.714 19.000 -0.113 0.000 1.215 201 A HN 0.922 nan 8.150 nan 0.000 0.430 202 H N 5.097 124.062 119.070 -0.175 0.000 2.691 202 H HA 0.304 4.856 4.556 -0.007 0.000 0.281 202 H C -2.288 172.958 175.328 -0.137 0.000 1.121 202 H CA -1.740 54.190 56.048 -0.196 0.000 1.254 202 H CB 1.547 31.193 29.762 -0.195 0.000 1.390 202 H HN 0.319 nan 8.280 nan 0.000 0.491 203 P HA -0.148 nan 4.420 nan 0.000 0.216 203 P C 1.245 178.317 177.300 -0.381 0.000 1.150 203 P CA 1.899 64.785 63.100 -0.356 0.000 0.843 203 P CB 0.301 31.816 31.700 -0.309 0.000 0.787 204 A N -0.287 122.118 122.820 -0.692 0.000 1.872 204 A HA -0.117 4.199 4.320 -0.007 0.000 0.214 204 A C 2.144 179.719 177.584 -0.015 0.000 1.187 204 A CA 2.057 53.893 52.037 -0.335 0.000 0.614 204 A CB -1.298 17.535 19.000 -0.279 0.000 0.826 204 A HN 0.322 nan 8.150 nan 0.000 0.442 205 S N -1.273 114.578 115.700 0.252 0.000 2.577 205 S HA 0.303 4.769 4.470 -0.007 0.000 0.219 205 S C 0.530 175.220 174.600 0.149 0.000 0.962 205 S CA 0.776 59.132 58.200 0.261 0.000 0.921 205 S CB -0.422 62.934 63.200 0.259 0.000 0.789 205 S HN 1.542 nan 8.310 nan 0.000 0.497 206 S N 0.366 116.111 115.700 0.075 0.000 3.634 206 S HA -0.125 4.341 4.470 -0.007 0.000 0.501 206 S C -0.423 174.203 174.600 0.044 0.000 0.789 206 S CA 0.756 58.966 58.200 0.016 0.000 1.378 206 S CB -1.842 61.361 63.200 0.005 0.000 0.896 206 S HN 0.760 nan 8.310 nan 0.000 0.703 207 T N 5.159 119.744 114.554 0.052 0.000 3.071 207 T HA 0.444 4.790 4.350 -0.007 0.000 0.311 207 T C -0.947 173.753 174.700 0.002 0.000 1.042 207 T CA -0.822 61.300 62.100 0.037 0.000 1.028 207 T CB 1.607 70.508 68.868 0.057 0.000 1.068 207 T HN 0.472 nan 8.240 nan 0.000 0.451 208 K N 2.299 122.689 120.400 -0.017 0.000 2.413 208 K HA 0.737 5.053 4.320 -0.007 0.000 0.257 208 K C -0.811 175.771 176.600 -0.031 0.000 0.946 208 K CA -0.693 55.572 56.287 -0.036 0.000 0.823 208 K CB 2.583 35.060 32.500 -0.038 0.000 1.109 208 K HN 0.350 nan 8.250 nan 0.000 0.427 209 V N 1.534 121.421 119.914 -0.044 0.000 3.204 209 V HA 0.604 4.720 4.120 -0.007 0.000 0.316 209 V C -1.484 174.582 176.094 -0.047 0.000 1.160 209 V CA -0.321 61.957 62.300 -0.037 0.000 1.044 209 V CB 2.167 33.967 31.823 -0.039 0.000 1.136 209 V HN 0.874 nan 8.190 nan 0.000 0.455 210 D N 1.027 121.408 120.400 -0.031 0.000 2.706 210 D HA 0.407 5.043 4.640 -0.007 0.000 0.227 210 D C -1.866 174.434 176.300 -0.001 0.000 1.233 210 D CA -0.419 53.563 54.000 -0.030 0.000 0.768 210 D CB 2.008 42.799 40.800 -0.016 0.000 1.490 210 D HN 0.531 nan 8.370 nan 0.000 0.458 211 K N 2.186 122.593 120.400 0.011 0.000 2.553 211 K HA 0.253 4.569 4.320 -0.007 0.000 0.250 211 K C 0.033 176.683 176.600 0.083 0.000 0.953 211 K CA -0.670 55.647 56.287 0.050 0.000 0.800 211 K CB 2.731 35.270 32.500 0.065 0.000 1.243 211 K HN 0.552 nan 8.250 nan 0.000 0.435 212 K N 2.330 122.784 120.400 0.090 0.000 2.731 212 K HA 0.558 4.874 4.320 -0.007 0.000 0.284 212 K C -0.191 176.506 176.600 0.162 0.000 1.027 212 K CA -0.422 55.940 56.287 0.125 0.000 1.040 212 K CB 0.594 33.148 32.500 0.090 0.000 1.334 212 K HN 0.471 nan 8.250 nan 0.000 0.498 213 I N -0.408 120.267 120.570 0.175 0.000 2.752 213 I HA 0.274 4.440 4.170 -0.007 0.000 0.295 213 I C -0.804 175.287 176.117 -0.044 0.000 1.219 213 I CA -0.902 60.512 61.300 0.190 0.000 1.030 213 I CB 1.989 40.273 38.000 0.473 0.000 1.259 213 I HN 1.007 nan 8.210 nan 0.000 0.423 214 E N 0.000 120.134 120.200 -0.109 0.000 2.725 214 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 214 E CA 0.000 56.213 56.400 -0.312 0.000 0.976 214 E CB 0.000 29.172 29.700 -0.880 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440