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 2a7i_1_X DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTKGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG 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 0.000 177.648 177.584 0.107 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.099 19.000 0.165 0.000 0.831 2 T N -0.960 113.584 114.554 -0.017 0.000 2.867 2 T HA 0.771 5.118 4.350 -0.004 0.000 0.282 2 T C -0.855 173.800 174.700 -0.075 0.000 1.000 2 T CA -0.339 61.762 62.100 0.001 0.000 1.042 2 T CB 0.613 69.444 68.868 -0.062 0.000 0.973 2 T HN 0.571 nan 8.240 nan 0.000 0.465 3 F N 1.093 120.965 119.950 -0.130 0.000 2.434 3 F HA 0.390 4.915 4.527 -0.004 0.000 0.355 3 F C 0.473 176.163 175.800 -0.182 0.000 1.115 3 F CA -1.075 56.847 58.000 -0.130 0.000 1.010 3 F CB 1.789 40.650 39.000 -0.231 0.000 1.234 3 F HN 0.725 nan 8.300 nan 0.000 0.439 4 E N 4.699 124.895 120.200 -0.007 0.000 2.223 4 E HA 0.384 4.732 4.350 -0.004 0.000 0.282 4 E C -0.801 175.781 176.600 -0.029 0.000 1.046 4 E CA -0.187 56.192 56.400 -0.034 0.000 0.857 4 E CB 0.652 30.331 29.700 -0.035 0.000 1.055 4 E HN 0.535 nan 8.360 nan 0.000 0.409 5 I N 5.059 125.611 120.570 -0.030 0.000 2.339 5 I HA 0.254 4.421 4.170 -0.004 0.000 0.290 5 I C -0.744 175.392 176.117 0.030 0.000 0.994 5 I CA -0.896 60.384 61.300 -0.033 0.000 1.191 5 I CB 1.588 39.617 38.000 0.049 0.000 1.343 5 I HN 0.246 nan 8.210 nan 0.000 0.458 6 V N 5.240 125.115 119.914 -0.065 0.000 2.487 6 V HA 0.313 4.431 4.120 -0.004 0.000 0.298 6 V C -0.291 175.827 176.094 0.039 0.000 1.028 6 V CA -0.742 61.557 62.300 -0.002 0.000 0.860 6 V CB 1.961 33.767 31.823 -0.028 0.000 0.991 6 V HN 0.668 nan 8.190 nan 0.000 0.427 7 N N 3.564 122.329 118.700 0.108 0.000 2.527 7 N HA 0.262 5.000 4.740 -0.004 0.000 0.236 7 N C 0.603 176.126 175.510 0.022 0.000 0.999 7 N CA -0.245 52.889 53.050 0.141 0.000 0.935 7 N CB 0.755 39.288 38.487 0.078 0.000 1.132 7 N HN 0.607 nan 8.380 nan 0.000 0.511 8 R N 2.255 122.766 120.500 0.019 0.000 2.317 8 R HA 0.244 4.582 4.340 -0.004 0.000 0.208 8 R C -0.145 176.108 176.300 -0.078 0.000 0.914 8 R CA -0.187 55.901 56.100 -0.020 0.000 1.060 8 R CB -0.165 30.137 30.300 0.003 0.000 1.015 8 R HN 0.525 nan 8.270 nan 0.000 0.498 9 c N 0.475 118.970 118.600 -0.175 0.000 2.700 9 c HA 0.038 4.605 4.570 -0.004 0.000 0.397 9 c C 2.136 176.015 174.090 -0.351 0.000 1.301 9 c CA -0.262 55.816 56.329 -0.417 0.000 2.219 9 c CB 1.411 43.290 42.510 -1.052 0.000 2.699 9 c HN 0.549 nan 8.230 nan 0.000 0.669 10 S N -0.117 115.421 115.700 -0.271 0.000 2.561 10 S HA -0.005 4.463 4.470 -0.004 0.000 0.225 10 S C 0.015 174.609 174.600 -0.010 0.000 0.977 10 S CA 0.347 58.505 58.200 -0.070 0.000 0.926 10 S CB -0.476 62.759 63.200 0.058 0.000 0.769 10 S HN 0.818 nan 8.310 nan 0.000 0.533 11 Y N -0.305 119.995 120.300 -0.000 0.000 2.549 11 Y HA 0.752 5.300 4.550 -0.003 0.000 0.339 11 Y C 0.069 175.927 175.900 -0.070 0.000 1.053 11 Y CA -1.539 56.550 58.100 -0.018 0.000 1.105 11 Y CB 0.048 38.514 38.460 0.009 0.000 1.258 11 Y HN -0.229 nan 8.280 nan 0.000 0.478 12 T N 2.923 117.502 114.554 0.042 0.000 2.930 12 T HA 0.419 4.767 4.350 -0.004 0.000 0.306 12 T C -0.032 174.572 174.700 -0.159 0.000 1.045 12 T CA -0.260 61.709 62.100 -0.219 0.000 1.134 12 T CB 0.463 69.069 68.868 -0.437 0.000 0.961 12 T HN 0.801 nan 8.240 nan 0.000 0.545 13 V N -0.039 119.668 119.914 -0.346 0.000 3.001 13 V HA 0.681 4.799 4.120 -0.004 0.000 0.314 13 V C -1.313 174.542 176.094 -0.398 0.000 1.099 13 V CA -1.341 60.844 62.300 -0.191 0.000 0.989 13 V CB 2.227 33.905 31.823 -0.241 0.000 1.040 13 V HN 0.908 nan 8.190 nan 0.000 0.434 14 W N 2.149 123.388 121.300 -0.102 0.000 2.299 14 W HA 0.733 5.391 4.660 -0.002 0.000 0.319 14 W C 0.350 176.774 176.519 -0.158 0.000 1.008 14 W CA -0.375 56.913 57.345 -0.094 0.000 1.384 14 W CB 1.831 31.302 29.460 0.019 0.000 1.220 14 W HN 1.031 nan 8.180 nan 0.000 0.402 15 A N 2.891 125.717 122.820 0.010 0.000 2.445 15 A HA 0.676 4.993 4.320 -0.004 0.000 0.242 15 A C -0.131 177.420 177.584 -0.054 0.000 1.075 15 A CA 0.057 52.138 52.037 0.073 0.000 0.777 15 A CB 0.534 19.781 19.000 0.412 0.000 1.013 15 A HN 0.665 nan 8.150 nan 0.000 0.493 16 A N 0.304 122.913 122.820 -0.352 0.000 2.475 16 A HA 0.851 5.168 4.320 -0.004 0.000 0.301 16 A C -0.398 176.812 177.584 -0.623 0.000 1.059 16 A CA 0.042 51.647 52.037 -0.721 0.000 0.710 16 A CB 1.544 19.488 19.000 -1.760 0.000 1.288 16 A HN 2.489 nan 8.150 nan 0.000 0.408 17 A N 0.660 123.285 122.820 -0.326 0.000 2.429 17 A HA 0.845 5.162 4.320 -0.004 0.000 0.289 17 A C -0.555 177.082 177.584 0.088 0.000 1.043 17 A CA 0.175 52.178 52.037 -0.056 0.000 0.722 17 A CB 1.249 20.198 19.000 -0.086 0.000 1.243 17 A HN 2.073 nan 8.150 nan 0.000 0.415 18 S N 0.970 116.847 115.700 0.295 0.000 2.570 18 S HA 0.585 5.053 4.470 -0.004 0.000 0.270 18 S C -0.287 174.434 174.600 0.203 0.000 1.149 18 S CA -0.077 58.261 58.200 0.229 0.000 0.837 18 S CB 1.288 64.679 63.200 0.319 0.000 1.124 18 S HN 0.979 nan 8.310 nan 0.000 0.465 19 K N 1.320 121.716 120.400 -0.006 0.000 2.455 19 K HA 0.543 4.860 4.320 -0.004 0.000 0.206 19 K C 1.082 177.485 176.600 -0.329 0.000 1.027 19 K CA 0.178 56.450 56.287 -0.024 0.000 1.113 19 K CB 0.410 32.900 32.500 -0.016 0.000 0.850 19 K HN 1.145 nan 8.250 nan 0.000 0.503 20 G N 2.503 110.746 108.800 -0.927 0.000 2.345 20 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.218 20 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.218 20 G C 0.463 175.010 174.900 -0.588 0.000 1.058 20 G CA 0.335 44.575 45.100 -1.434 0.000 0.632 20 G HN 0.552 nan 8.290 nan 0.000 0.508 21 D N 0.655 120.859 120.400 -0.325 0.000 2.503 21 D HA 0.662 5.299 4.640 -0.004 0.000 0.218 21 D C 0.578 176.805 176.300 -0.121 0.000 1.183 21 D CA 1.046 54.939 54.000 -0.178 0.000 0.827 21 D CB 0.325 41.053 40.800 -0.119 0.000 1.034 21 D HN 1.545 nan 8.370 nan 0.000 0.510 22 A N -0.098 122.647 122.820 -0.126 0.000 2.605 22 A HA 0.689 5.006 4.320 -0.004 0.000 0.294 22 A C -0.786 176.771 177.584 -0.045 0.000 1.062 22 A CA -0.481 51.518 52.037 -0.064 0.000 0.682 22 A CB 0.936 19.911 19.000 -0.042 0.000 1.278 22 A HN 0.358 nan 8.150 nan 0.000 0.410 23 A N 0.808 123.620 122.820 -0.012 0.000 2.466 23 A HA 0.565 4.883 4.320 -0.004 0.000 0.238 23 A C -0.113 177.481 177.584 0.016 0.000 1.074 23 A CA 0.145 52.191 52.037 0.015 0.000 0.774 23 A CB -0.215 18.799 19.000 0.023 0.000 1.015 23 A HN 0.962 nan 8.150 nan 0.000 0.498 24 L N 2.416 123.653 121.223 0.024 0.000 2.282 24 L HA 0.295 4.632 4.340 -0.004 0.000 0.288 24 L C 0.832 177.694 176.870 -0.013 0.000 1.033 24 L CA -0.327 54.516 54.840 0.004 0.000 0.807 24 L CB 0.728 42.785 42.059 -0.003 0.000 1.209 24 L HN 1.088 nan 8.230 nan 0.000 0.423 25 D N 2.518 122.911 120.400 -0.010 0.000 3.307 25 D HA -0.324 4.313 4.640 -0.004 0.000 0.197 25 D C 1.048 177.391 176.300 0.072 0.000 1.363 25 D CA 1.539 55.542 54.000 0.006 0.000 1.100 25 D CB 0.044 40.793 40.800 -0.085 0.000 0.616 25 D HN 0.680 nan 8.370 nan 0.000 0.719 26 A N 0.123 123.046 122.820 0.171 0.000 2.172 26 A HA 0.333 4.651 4.320 -0.004 0.000 0.216 26 A C 1.979 179.657 177.584 0.156 0.000 1.154 26 A CA 2.553 54.702 52.037 0.186 0.000 0.701 26 A CB -0.596 18.562 19.000 0.264 0.000 0.789 26 A HN 1.680 nan 8.150 nan 0.000 0.465 27 G N -2.583 106.328 108.800 0.184 0.000 2.320 27 G HA2 0.124 4.081 3.960 -0.004 0.000 0.242 27 G HA3 0.124 4.081 3.960 -0.004 0.000 0.242 27 G C 0.856 175.822 174.900 0.111 0.000 1.033 27 G CA 0.417 45.580 45.100 0.105 0.000 0.620 27 G HN 2.073 nan 8.290 nan 0.000 0.517 28 G N -1.362 107.540 108.800 0.170 0.000 2.579 28 G HA2 0.747 4.704 3.960 -0.004 0.000 0.292 28 G HA3 0.747 4.704 3.960 -0.004 0.000 0.292 28 G C -1.317 173.354 174.900 -0.381 0.000 1.484 28 G CA 0.312 45.400 45.100 -0.020 0.000 0.813 28 G HN 0.736 nan 8.290 nan 0.000 0.515 29 R N -0.254 119.905 120.500 -0.569 0.000 2.687 29 R HA 0.280 4.617 4.340 -0.004 0.000 0.265 29 R C -1.164 174.851 176.300 -0.475 0.000 1.048 29 R CA -0.740 54.901 56.100 -0.765 0.000 0.884 29 R CB 1.868 31.111 30.300 -1.761 0.000 1.258 29 R HN 0.711 nan 8.270 nan 0.000 0.469 30 Q N 3.131 122.679 119.800 -0.419 0.000 2.332 30 Q HA 0.282 4.620 4.340 -0.004 0.000 0.263 30 Q C -1.115 174.561 176.000 -0.539 0.000 0.979 30 Q CA 0.145 55.539 55.803 -0.681 0.000 0.885 30 Q CB 0.728 29.133 28.738 -0.556 0.000 1.218 30 Q HN 0.431 nan 8.270 nan 0.000 0.405 31 L N 4.819 125.722 121.223 -0.534 0.000 2.345 31 L HA 0.396 4.734 4.340 -0.004 0.000 0.274 31 L C -0.457 176.208 176.870 -0.342 0.000 0.999 31 L CA -0.967 53.688 54.840 -0.308 0.000 0.849 31 L CB 1.326 43.320 42.059 -0.108 0.000 1.220 31 L HN 0.704 nan 8.230 nan 0.000 0.422 32 N N 0.959 119.491 118.700 -0.280 0.000 2.326 32 N HA -0.028 4.709 4.740 -0.004 0.000 0.239 32 N C 0.293 175.713 175.510 -0.151 0.000 1.301 32 N CA -0.041 52.877 53.050 -0.220 0.000 0.909 32 N CB 0.758 39.152 38.487 -0.155 0.000 1.156 32 N HN 0.435 nan 8.380 nan 0.000 0.462 33 S N -0.422 115.202 115.700 -0.125 0.000 2.629 33 S HA 0.252 4.720 4.470 -0.004 0.000 0.302 33 S C 1.263 175.823 174.600 -0.067 0.000 1.244 33 S CA 0.769 58.908 58.200 -0.102 0.000 1.098 33 S CB -0.932 62.219 63.200 -0.081 0.000 0.858 33 S HN 0.750 nan 8.310 nan 0.000 0.502 34 G N 3.742 112.510 108.800 -0.053 0.000 2.213 34 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.236 34 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.236 34 G C -0.104 174.784 174.900 -0.019 0.000 0.991 34 G CA 0.133 45.215 45.100 -0.030 0.000 0.629 34 G HN 0.698 nan 8.290 nan 0.000 0.517 35 E N 0.856 121.040 120.200 -0.028 0.000 2.383 35 E HA 0.498 4.845 4.350 -0.004 0.000 0.264 35 E C -0.229 176.390 176.600 0.031 0.000 1.050 35 E CA 0.457 56.850 56.400 -0.012 0.000 0.896 35 E CB 0.847 30.519 29.700 -0.047 0.000 0.982 35 E HN 0.234 nan 8.360 nan 0.000 0.424 36 S N 1.609 117.342 115.700 0.056 0.000 2.500 36 S HA 0.408 4.876 4.470 -0.004 0.000 0.301 36 S C -1.529 173.188 174.600 0.194 0.000 1.092 36 S CA -0.793 57.466 58.200 0.098 0.000 1.030 36 S CB 0.971 64.204 63.200 0.055 0.000 1.031 36 S HN 0.471 nan 8.310 nan 0.000 0.483 37 W N 2.790 124.080 121.300 -0.017 0.000 2.619 37 W HA 0.553 5.210 4.660 -0.006 0.000 0.327 37 W C -1.220 175.300 176.519 0.001 0.000 1.027 37 W CA -0.598 56.739 57.345 -0.013 0.000 1.233 37 W CB 1.072 30.521 29.460 -0.018 0.000 1.370 37 W HN 0.470 nan 8.180 nan 0.000 0.453 38 T N 7.732 122.223 114.554 -0.105 0.000 2.758 38 T HA 0.553 4.900 4.350 -0.004 0.000 0.285 38 T C 0.017 174.441 174.700 -0.458 0.000 0.981 38 T CA -0.402 61.556 62.100 -0.235 0.000 0.965 38 T CB 0.381 69.202 68.868 -0.079 0.000 0.927 38 T HN 0.399 nan 8.240 nan 0.000 0.448 39 I N 0.877 121.139 120.570 -0.514 0.000 2.750 39 I HA 0.717 4.885 4.170 -0.004 0.000 0.308 39 I C -0.728 175.287 176.117 -0.170 0.000 1.016 39 I CA -1.178 59.834 61.300 -0.479 0.000 1.098 39 I CB 1.873 39.432 38.000 -0.734 0.000 1.279 39 I HN 0.309 nan 8.210 nan 0.000 0.454 40 N N 2.705 121.339 118.700 -0.110 0.000 2.392 40 N HA 0.580 5.318 4.740 -0.004 0.000 0.283 40 N C -1.306 174.203 175.510 -0.002 0.000 1.003 40 N CA -0.521 52.521 53.050 -0.013 0.000 0.892 40 N CB 2.350 40.833 38.487 -0.007 0.000 1.193 40 N HN 0.417 nan 8.380 nan 0.000 0.487 41 V N 1.340 121.298 119.914 0.072 0.000 2.417 41 V HA 0.244 4.361 4.120 -0.004 0.000 0.291 41 V C 0.283 176.446 176.094 0.115 0.000 1.024 41 V CA -0.855 61.490 62.300 0.075 0.000 0.861 41 V CB 1.482 33.342 31.823 0.060 0.000 0.985 41 V HN 0.661 nan 8.190 nan 0.000 0.436 42 E N 6.077 126.329 120.200 0.086 0.000 2.414 42 E HA 0.117 4.464 4.350 -0.004 0.000 0.263 42 E C -2.312 174.350 176.600 0.104 0.000 1.000 42 E CA -1.308 55.139 56.400 0.078 0.000 0.914 42 E CB 0.847 30.580 29.700 0.056 0.000 0.948 42 E HN 0.417 nan 8.360 nan 0.000 0.444 43 P HA 0.002 nan 4.420 nan 0.000 0.267 43 P C 0.283 177.631 177.300 0.080 0.000 1.201 43 P CA 1.083 64.236 63.100 0.089 0.000 0.775 43 P CB 0.515 32.249 31.700 0.056 0.000 0.854 44 G N 0.752 109.604 108.800 0.088 0.000 2.179 44 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.260 44 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.260 44 G C 0.336 175.286 174.900 0.082 0.000 0.977 44 G CA 0.212 45.350 45.100 0.063 0.000 0.641 44 G HN 0.627 nan 8.290 nan 0.000 0.533 45 T N 1.206 115.838 114.554 0.128 0.000 2.829 45 T HA 0.374 4.721 4.350 -0.004 0.000 0.293 45 T C 0.345 175.122 174.700 0.129 0.000 0.970 45 T CA 0.875 63.055 62.100 0.132 0.000 1.168 45 T CB 1.041 70.029 68.868 0.200 0.000 0.911 45 T HN 0.479 nan 8.240 nan 0.000 0.535 46 K N 2.095 122.534 120.400 0.065 0.000 2.244 46 K HA 0.499 4.817 4.320 -0.004 0.000 0.260 46 K C 0.777 177.374 176.600 -0.006 0.000 0.951 46 K CA -0.358 55.954 56.287 0.042 0.000 0.826 46 K CB 0.976 33.493 32.500 0.029 0.000 1.108 46 K HN 0.762 nan 8.250 nan 0.000 0.433 47 G N 2.482 111.250 108.800 -0.052 0.000 2.225 47 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.264 47 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.264 47 G C 0.223 175.032 174.900 -0.151 0.000 1.060 47 G CA -0.028 45.017 45.100 -0.092 0.000 0.833 47 G HN 0.865 nan 8.290 nan 0.000 0.498 48 G N -0.685 107.839 108.800 -0.461 0.000 2.476 48 G HA2 0.623 4.580 3.960 -0.004 0.000 0.269 48 G HA3 0.623 4.580 3.960 -0.004 0.000 0.269 48 G C -0.110 174.130 174.900 -1.100 0.000 1.195 48 G CA -0.409 44.235 45.100 -0.760 0.000 0.843 48 G HN 0.484 nan 8.290 nan 0.000 0.545 49 K N 0.400 120.537 120.400 -0.439 0.000 2.502 49 K HA 0.510 4.828 4.320 -0.004 0.000 0.257 49 K C -1.240 175.545 176.600 0.308 0.000 0.938 49 K CA -0.663 55.543 56.287 -0.135 0.000 0.819 49 K CB 2.858 35.274 32.500 -0.141 0.000 1.333 49 K HN 0.343 nan 8.250 nan 0.000 0.434 50 I N 1.840 122.613 120.570 0.337 0.000 2.608 50 I HA 0.572 4.739 4.170 -0.004 0.000 0.295 50 I C -1.235 175.175 176.117 0.489 0.000 1.049 50 I CA -0.638 60.852 61.300 0.317 0.000 1.063 50 I CB 1.369 39.409 38.000 0.068 0.000 1.248 50 I HN 0.752 nan 8.210 nan 0.000 0.424 51 W N 4.684 126.096 121.300 0.186 0.000 3.025 51 W HA 0.868 5.526 4.660 -0.003 0.000 0.343 51 W C -1.687 174.920 176.519 0.146 0.000 1.246 51 W CA -1.077 56.380 57.345 0.186 0.000 1.178 51 W CB 0.824 30.324 29.460 0.067 0.000 1.463 51 W HN 0.537 nan 8.180 nan 0.000 0.578 52 A N 2.038 124.860 122.820 0.004 0.000 2.303 52 A HA 0.908 5.225 4.320 -0.004 0.000 0.317 52 A C -0.618 176.958 177.584 -0.014 0.000 1.149 52 A CA -1.045 50.739 52.037 -0.423 0.000 0.822 52 A CB 0.834 19.259 19.000 -0.959 0.000 1.131 52 A HN 0.695 nan 8.150 nan 0.000 0.493 53 R N 0.230 120.743 120.500 0.021 0.000 2.711 53 R HA 0.652 4.989 4.340 -0.004 0.000 0.284 53 R C -0.604 175.824 176.300 0.213 0.000 0.968 53 R CA -0.456 55.742 56.100 0.163 0.000 0.924 53 R CB 2.134 32.554 30.300 0.199 0.000 1.162 53 R HN 0.835 nan 8.270 nan 0.000 0.465 54 T N -1.777 112.860 114.554 0.139 0.000 2.912 54 T HA 0.275 4.622 4.350 -0.004 0.000 0.288 54 T C -0.489 174.211 174.700 0.001 0.000 1.030 54 T CA -0.904 61.283 62.100 0.146 0.000 1.020 54 T CB 1.292 70.182 68.868 0.036 0.000 1.056 54 T HN 0.629 nan 8.240 nan 0.000 0.480 55 D N -0.018 120.389 120.400 0.011 0.000 2.746 55 D HA -0.132 4.505 4.640 -0.004 0.000 0.241 55 D C -0.349 175.627 176.300 -0.540 0.000 1.140 55 D CA 0.290 54.168 54.000 -0.203 0.000 0.707 55 D CB -1.845 38.895 40.800 -0.101 0.000 1.034 55 D HN 0.724 nan 8.370 nan 0.000 0.423 56 c N 0.675 118.605 118.600 -1.117 0.000 2.365 56 c HA 0.646 5.213 4.570 -0.004 0.000 0.349 56 c C 0.307 173.395 174.090 -1.671 0.000 1.191 56 c CA -0.591 54.842 56.329 -1.494 0.000 2.114 56 c CB 0.671 41.880 42.510 -2.167 0.000 2.367 56 c HN 0.303 nan 8.230 nan 0.000 0.530 57 Y N 0.682 120.359 120.300 -1.039 0.000 2.373 57 Y HA 0.627 5.174 4.550 -0.004 0.000 0.336 57 Y C -0.417 174.949 175.900 -0.890 0.000 0.979 57 Y CA -0.456 57.229 58.100 -0.692 0.000 1.080 57 Y CB 1.108 39.333 38.460 -0.392 0.000 1.190 57 Y HN 0.529 nan 8.280 nan 0.000 0.446 58 F N 2.215 122.143 119.950 -0.037 0.000 2.540 58 F HA 0.322 4.847 4.527 -0.004 0.000 0.317 58 F C 0.036 175.848 175.800 0.020 0.000 1.104 58 F CA -1.399 56.581 58.000 -0.034 0.000 0.913 58 F CB 1.376 40.335 39.000 -0.069 0.000 1.170 58 F HN 0.505 nan 8.300 nan 0.000 0.450 59 D N 0.174 120.692 120.400 0.196 0.000 2.414 59 D HA 0.045 4.682 4.640 -0.004 0.000 0.259 59 D C 0.591 176.957 176.300 0.110 0.000 1.269 59 D CA -0.194 53.876 54.000 0.118 0.000 1.028 59 D CB 0.483 41.326 40.800 0.072 0.000 1.093 59 D HN 0.395 nan 8.370 nan 0.000 0.545 60 D N -1.232 119.209 120.400 0.068 0.000 2.263 60 D HA -0.130 4.507 4.640 -0.004 0.000 0.208 60 D C 1.641 177.961 176.300 0.033 0.000 0.971 60 D CA 1.559 55.588 54.000 0.048 0.000 0.867 60 D CB -0.349 40.471 40.800 0.032 0.000 0.929 60 D HN 0.477 nan 8.370 nan 0.000 0.492 61 S N -1.013 114.709 115.700 0.036 0.000 2.593 61 S HA 0.270 4.737 4.470 -0.004 0.000 0.217 61 S C 1.638 176.243 174.600 0.008 0.000 0.966 61 S CA 0.440 58.652 58.200 0.020 0.000 0.914 61 S CB 0.250 63.464 63.200 0.022 0.000 0.776 61 S HN 0.277 nan 8.310 nan 0.000 0.523 62 G N 0.366 109.178 108.800 0.020 0.000 2.160 62 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.244 62 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.244 62 G C -0.046 174.873 174.900 0.031 0.000 1.022 62 G CA 0.121 45.185 45.100 -0.060 0.000 0.741 62 G HN 0.632 nan 8.290 nan 0.000 0.508 63 S N -0.600 115.201 115.700 0.168 0.000 2.501 63 S HA 0.923 5.390 4.470 -0.004 0.000 0.301 63 S C 0.731 175.499 174.600 0.279 0.000 1.096 63 S CA 0.419 58.746 58.200 0.213 0.000 1.063 63 S CB 2.147 65.406 63.200 0.098 0.000 1.042 63 S HN 1.759 nan 8.310 nan 0.000 0.494 64 G N 1.393 110.326 108.800 0.221 0.000 2.552 64 G HA2 0.476 4.433 3.960 -0.004 0.000 0.137 64 G HA3 0.476 4.433 3.960 -0.004 0.000 0.137 64 G C -1.860 172.952 174.900 -0.146 0.000 1.135 64 G CA -0.358 44.715 45.100 -0.044 0.000 1.047 64 G HN 0.738 nan 8.290 nan 0.000 0.501 65 I N -0.709 119.618 120.570 -0.405 0.000 2.842 65 I HA 0.609 4.777 4.170 -0.004 0.000 0.297 65 I C -1.275 174.569 176.117 -0.454 0.000 1.380 65 I CA -0.716 60.412 61.300 -0.286 0.000 1.018 65 I CB 1.948 39.857 38.000 -0.151 0.000 1.311 65 I HN 0.736 nan 8.210 nan 0.000 0.439 66 c N 4.974 123.408 118.600 -0.277 0.000 2.614 66 c HA 0.454 5.021 4.570 -0.004 0.000 0.320 66 c C 1.293 175.311 174.090 -0.121 0.000 1.200 66 c CA -0.763 55.408 56.329 -0.264 0.000 1.700 66 c CB 2.038 44.455 42.510 -0.155 0.000 2.275 66 c HN 0.798 nan 8.230 nan 0.000 0.492 67 K N 0.414 120.751 120.400 -0.104 0.000 2.228 67 K HA -0.002 4.315 4.320 -0.004 0.000 0.202 67 K C 0.756 177.345 176.600 -0.018 0.000 1.051 67 K CA 1.092 57.349 56.287 -0.050 0.000 0.960 67 K CB -0.029 32.444 32.500 -0.045 0.000 0.743 67 K HN 0.905 nan 8.250 nan 0.000 0.458 68 T N -3.697 110.859 114.554 0.004 0.000 2.893 68 T HA 0.502 4.850 4.350 -0.004 0.000 0.293 68 T C 0.653 175.418 174.700 0.109 0.000 1.027 68 T CA -0.157 61.969 62.100 0.043 0.000 0.988 68 T CB 2.048 70.942 68.868 0.044 0.000 1.043 68 T HN 0.276 nan 8.240 nan 0.000 0.461 69 G N 1.801 110.681 108.800 0.133 0.000 2.155 69 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.257 69 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.257 69 G C -0.118 175.010 174.900 0.380 0.000 0.983 69 G CA 0.176 45.447 45.100 0.285 0.000 0.676 69 G HN 1.155 nan 8.290 nan 0.000 0.528 70 D N 0.248 120.765 120.400 0.195 0.000 2.488 70 D HA 0.306 4.943 4.640 -0.004 0.000 0.238 70 D C 1.261 177.694 176.300 0.222 0.000 1.138 70 D CA 0.600 54.707 54.000 0.177 0.000 0.873 70 D CB 0.157 40.999 40.800 0.070 0.000 1.183 70 D HN 0.793 nan 8.370 nan 0.000 0.458 71 c N 2.721 121.477 118.600 0.261 0.000 2.566 71 c HA 0.793 5.360 4.570 -0.004 0.000 0.300 71 c C 1.190 175.373 174.090 0.155 0.000 1.147 71 c CA -0.356 56.125 56.329 0.253 0.000 1.644 71 c CB -0.486 42.248 42.510 0.373 0.000 1.691 71 c HN 0.782 nan 8.230 nan 0.000 0.440 72 G N 1.417 110.281 108.800 0.107 0.000 2.283 72 G HA2 0.218 4.176 3.960 -0.004 0.000 0.280 72 G HA3 0.218 4.176 3.960 -0.004 0.000 0.280 72 G C 1.196 176.147 174.900 0.084 0.000 1.029 72 G CA 0.730 45.874 45.100 0.073 0.000 0.840 72 G HN 2.697 nan 8.290 nan 0.000 0.505 73 G N -1.959 106.907 108.800 0.110 0.000 2.153 73 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.252 73 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.252 73 G C 0.357 175.402 174.900 0.241 0.000 0.994 73 G CA 0.692 45.875 45.100 0.137 0.000 0.698 73 G HN 1.366 nan 8.290 nan 0.000 0.521 74 L N -0.368 120.974 121.223 0.199 0.000 2.322 74 L HA 0.505 4.842 4.340 -0.004 0.000 0.279 74 L C 1.729 178.537 176.870 -0.104 0.000 1.036 74 L CA -1.116 53.772 54.840 0.081 0.000 0.807 74 L CB 1.334 43.408 42.059 0.024 0.000 1.226 74 L HN 0.094 nan 8.230 nan 0.000 0.433 75 L N 2.806 123.648 121.223 -0.636 0.000 2.017 75 L HA -0.051 4.287 4.340 -0.004 0.000 0.208 75 L C 1.170 177.794 176.870 -0.411 0.000 1.073 75 L CA 1.737 55.928 54.840 -1.082 0.000 0.745 75 L CB -0.215 41.177 42.059 -1.111 0.000 0.894 75 L HN 0.489 nan 8.230 nan 0.000 0.432 76 R N -0.051 120.304 120.500 -0.242 0.000 2.296 76 R HA 0.238 4.575 4.340 -0.004 0.000 0.327 76 R C -0.490 175.781 176.300 -0.047 0.000 1.137 76 R CA -0.562 55.469 56.100 -0.114 0.000 1.020 76 R CB -0.110 30.144 30.300 -0.078 0.000 1.110 76 R HN 0.251 nan 8.270 nan 0.000 0.499 77 c N 2.877 121.463 118.600 -0.023 0.000 2.634 77 c HA 0.043 4.611 4.570 -0.004 0.000 0.418 77 c C 1.392 175.514 174.090 0.054 0.000 1.373 77 c CA -0.093 56.267 56.329 0.051 0.000 1.756 77 c CB 0.046 42.610 42.510 0.090 0.000 2.589 77 c HN 0.749 nan 8.230 nan 0.000 0.602 78 K N 1.200 121.629 120.400 0.049 0.000 2.360 78 K HA 0.198 4.516 4.320 -0.004 0.000 0.196 78 K C 0.775 177.356 176.600 -0.031 0.000 1.049 78 K CA 0.446 56.738 56.287 0.008 0.000 1.049 78 K CB 0.231 32.726 32.500 -0.008 0.000 0.881 78 K HN 0.518 nan 8.250 nan 0.000 0.542 79 R N -0.546 119.963 120.500 0.015 0.000 2.905 79 R HA 0.378 4.716 4.340 -0.004 0.000 0.260 79 R C -0.591 175.746 176.300 0.063 0.000 1.086 79 R CA -0.869 55.173 56.100 -0.096 0.000 0.978 79 R CB 0.300 30.571 30.300 -0.048 0.000 1.215 79 R HN -0.141 nan 8.270 nan 0.000 0.480 80 F N -0.028 119.932 119.950 0.018 0.000 2.440 80 F HA 0.370 4.894 4.527 -0.005 0.000 0.323 80 F C 1.610 177.283 175.800 -0.211 0.000 1.192 80 F CA 0.033 57.899 58.000 -0.224 0.000 1.252 80 F CB 0.187 38.982 39.000 -0.342 0.000 1.214 80 F HN 0.519 nan 8.300 nan 0.000 0.578 81 G N 0.413 108.983 108.800 -0.382 0.000 2.451 81 G HA2 0.418 4.376 3.960 -0.004 0.000 0.303 81 G HA3 0.418 4.376 3.960 -0.004 0.000 0.303 81 G C -0.769 174.038 174.900 -0.155 0.000 1.166 81 G CA -0.959 44.077 45.100 -0.107 0.000 0.884 81 G HN 0.620 nan 8.290 nan 0.000 0.514 82 R N 1.498 121.988 120.500 -0.016 0.000 2.401 82 R HA 0.224 4.562 4.340 -0.004 0.000 0.299 82 R C -2.205 174.057 176.300 -0.065 0.000 1.064 82 R CA -0.995 55.084 56.100 -0.035 0.000 1.000 82 R CB 0.432 30.735 30.300 0.005 0.000 0.973 82 R HN 0.212 nan 8.270 nan 0.000 0.438 83 P HA 0.033 nan 4.420 nan 0.000 0.269 83 P C -2.517 174.764 177.300 -0.032 0.000 1.217 83 P CA -0.843 62.211 63.100 -0.078 0.000 0.783 83 P CB 0.300 31.950 31.700 -0.083 0.000 0.898 84 P HA 0.182 nan 4.420 nan 0.000 0.285 84 P C -1.069 176.231 177.300 -0.001 0.000 1.259 84 P CA -0.097 63.011 63.100 0.014 0.000 0.794 84 P CB 0.615 32.368 31.700 0.088 0.000 0.940 85 T N -1.622 112.907 114.554 -0.043 0.000 3.143 85 T HA 0.301 4.649 4.350 -0.004 0.000 0.312 85 T C -0.219 174.451 174.700 -0.049 0.000 0.986 85 T CA -0.625 61.439 62.100 -0.060 0.000 1.024 85 T CB -0.067 68.659 68.868 -0.237 0.000 1.030 85 T HN 0.195 nan 8.240 nan 0.000 0.448 86 T N 4.672 119.200 114.554 -0.044 0.000 2.888 86 T HA 0.386 4.733 4.350 -0.004 0.000 0.301 86 T C 0.122 174.865 174.700 0.073 0.000 1.001 86 T CA -0.318 61.781 62.100 -0.002 0.000 1.147 86 T CB 0.025 68.803 68.868 -0.150 0.000 0.931 86 T HN 0.547 nan 8.240 nan 0.000 0.541 87 L N 2.432 123.693 121.223 0.063 0.000 2.333 87 L HA 0.616 4.954 4.340 -0.004 0.000 0.280 87 L C 0.342 177.269 176.870 0.095 0.000 1.004 87 L CA -1.197 53.670 54.840 0.046 0.000 0.820 87 L CB 1.459 43.453 42.059 -0.108 0.000 1.247 87 L HN 0.697 nan 8.230 nan 0.000 0.416 88 A N 3.799 126.666 122.820 0.078 0.000 2.302 88 A HA 0.548 4.865 4.320 -0.004 0.000 0.295 88 A C -0.276 177.341 177.584 0.056 0.000 1.235 88 A CA -0.314 51.700 52.037 -0.038 0.000 0.876 88 A CB 0.179 18.875 19.000 -0.507 0.000 1.133 88 A HN 0.760 nan 8.150 nan 0.000 0.533 89 E N 1.304 121.657 120.200 0.254 0.000 2.238 89 E HA 0.679 5.027 4.350 -0.004 0.000 0.267 89 E C -1.418 175.391 176.600 0.348 0.000 0.887 89 E CA -0.434 56.009 56.400 0.072 0.000 0.769 89 E CB 2.154 31.833 29.700 -0.035 0.000 1.187 89 E HN 0.644 nan 8.360 nan 0.000 0.416 90 F N -1.658 118.391 119.950 0.164 0.000 2.665 90 F HA 0.620 5.146 4.527 -0.003 0.000 0.308 90 F C -0.947 174.944 175.800 0.152 0.000 1.112 90 F CA -0.931 57.192 58.000 0.205 0.000 0.972 90 F CB 1.524 40.700 39.000 0.292 0.000 1.295 90 F HN 0.117 nan 8.300 nan 0.000 0.440 91 S N 2.848 118.757 115.700 0.348 0.000 2.647 91 S HA 0.757 5.225 4.470 -0.004 0.000 0.300 91 S C -1.013 173.795 174.600 0.346 0.000 1.129 91 S CA -0.670 57.696 58.200 0.277 0.000 1.029 91 S CB 1.308 64.621 63.200 0.188 0.000 1.007 91 S HN 0.632 nan 8.310 nan 0.000 0.484 92 L N 2.697 124.104 121.223 0.306 0.000 2.331 92 L HA 0.552 4.889 4.340 -0.004 0.000 0.275 92 L C 0.021 176.996 176.870 0.174 0.000 1.022 92 L CA -0.999 54.001 54.840 0.265 0.000 0.812 92 L CB 0.868 43.106 42.059 0.299 0.000 1.257 92 L HN 0.758 nan 8.230 nan 0.000 0.435 93 N N 1.273 120.053 118.700 0.134 0.000 2.714 93 N HA -0.174 4.563 4.740 -0.004 0.000 0.253 93 N C -0.913 174.623 175.510 0.042 0.000 1.024 93 N CA 0.312 53.406 53.050 0.074 0.000 0.726 93 N CB -0.809 37.708 38.487 0.050 0.000 0.908 93 N HN 0.503 nan 8.380 nan 0.000 0.542 94 Q N 0.812 120.689 119.800 0.129 0.000 2.430 94 Q HA 0.192 4.529 4.340 -0.004 0.000 0.245 94 Q C -0.229 175.902 176.000 0.217 0.000 1.021 94 Q CA -0.447 55.422 55.803 0.110 0.000 0.867 94 Q CB 0.145 29.069 28.738 0.308 0.000 1.210 94 Q HN 0.432 nan 8.270 nan 0.000 0.487 95 Y N 0.910 121.285 120.300 0.126 0.000 3.108 95 Y HA -0.306 4.241 4.550 -0.004 0.000 0.208 95 Y C 1.342 177.300 175.900 0.096 0.000 1.245 95 Y CA 1.126 59.286 58.100 0.101 0.000 1.171 95 Y CB -2.016 36.501 38.460 0.096 0.000 1.331 95 Y HN 0.935 nan 8.280 nan 0.000 0.534 96 G N -1.810 107.074 108.800 0.138 0.000 2.175 96 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.244 96 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.244 96 G C 0.212 175.147 174.900 0.057 0.000 0.982 96 G CA 0.247 45.401 45.100 0.090 0.000 0.641 96 G HN 0.294 nan 8.290 nan 0.000 0.527 97 K N 0.313 120.757 120.400 0.072 0.000 2.444 97 K HA 0.638 4.955 4.320 -0.004 0.000 0.252 97 K C -1.264 175.265 176.600 -0.118 0.000 0.993 97 K CA -0.793 55.444 56.287 -0.083 0.000 0.847 97 K CB 1.692 34.064 32.500 -0.215 0.000 1.340 97 K HN 0.079 nan 8.250 nan 0.000 0.446 98 D N 0.430 120.688 120.400 -0.237 0.000 2.228 98 D HA 0.420 5.058 4.640 -0.004 0.000 0.247 98 D C -0.838 175.202 176.300 -0.433 0.000 0.995 98 D CA -0.079 53.860 54.000 -0.101 0.000 0.903 98 D CB 0.846 41.710 40.800 0.106 0.000 1.205 98 D HN 0.227 nan 8.370 nan 0.000 0.459 99 Y N 0.384 120.765 120.300 0.136 0.000 2.373 99 Y HA 0.448 4.996 4.550 -0.004 0.000 0.336 99 Y C 0.048 176.017 175.900 0.116 0.000 0.979 99 Y CA -1.009 57.156 58.100 0.109 0.000 1.080 99 Y CB 1.443 39.968 38.460 0.108 0.000 1.190 99 Y HN 0.217 nan 8.280 nan 0.000 0.446 100 I N 0.309 120.975 120.570 0.161 0.000 2.828 100 I HA 0.953 5.120 4.170 -0.004 0.000 0.302 100 I C -1.545 174.672 176.117 0.167 0.000 1.101 100 I CA -0.800 60.554 61.300 0.090 0.000 1.031 100 I CB 2.701 40.401 38.000 -0.499 0.000 1.231 100 I HN 0.649 nan 8.210 nan 0.000 0.427 101 D N 3.647 124.238 120.400 0.317 0.000 2.639 101 D HA 0.588 5.225 4.640 -0.004 0.000 0.271 101 D C -1.344 175.222 176.300 0.444 0.000 1.254 101 D CA -0.633 53.580 54.000 0.355 0.000 0.810 101 D CB 1.731 42.813 40.800 0.471 0.000 1.351 101 D HN 0.617 nan 8.370 nan 0.000 0.427 102 I N 0.337 121.137 120.570 0.383 0.000 2.493 102 I HA 0.561 4.729 4.170 -0.004 0.000 0.298 102 I C -0.590 175.725 176.117 0.330 0.000 0.998 102 I CA -0.796 60.704 61.300 0.333 0.000 1.137 102 I CB 1.971 40.152 38.000 0.302 0.000 1.310 102 I HN 0.410 nan 8.210 nan 0.000 0.445 103 S N 3.428 119.264 115.700 0.226 0.000 2.538 103 S HA 0.425 4.893 4.470 -0.004 0.000 0.288 103 S C -0.213 174.453 174.600 0.109 0.000 1.108 103 S CA -0.660 57.650 58.200 0.184 0.000 0.971 103 S CB 1.046 64.256 63.200 0.017 0.000 1.041 103 S HN 0.689 nan 8.310 nan 0.000 0.483 104 N N 3.578 122.330 118.700 0.085 0.000 2.235 104 N HA 0.298 5.036 4.740 -0.004 0.000 0.209 104 N C 1.047 176.401 175.510 -0.260 0.000 1.122 104 N CA 0.040 53.055 53.050 -0.059 0.000 0.845 104 N CB 0.156 38.609 38.487 -0.057 0.000 1.004 104 N HN 0.583 nan 8.380 nan 0.000 0.499 105 I N 0.605 121.096 120.570 -0.131 0.000 2.454 105 I HA -0.182 3.986 4.170 -0.004 0.000 0.254 105 I C 1.278 177.293 176.117 -0.170 0.000 1.156 105 I CA 1.130 62.348 61.300 -0.136 0.000 1.433 105 I CB 0.131 38.075 38.000 -0.092 0.000 1.082 105 I HN 0.047 nan 8.210 nan 0.000 0.432 106 K N 1.407 121.701 120.400 -0.177 0.000 2.576 106 K HA 0.348 4.665 4.320 -0.004 0.000 0.209 106 K C 0.449 176.972 176.600 -0.128 0.000 1.049 106 K CA 0.314 56.503 56.287 -0.164 0.000 1.140 106 K CB 0.394 32.769 32.500 -0.209 0.000 0.871 106 K HN 0.344 nan 8.250 nan 0.000 0.479 107 G N 1.560 110.261 108.800 -0.165 0.000 2.681 107 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.220 107 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.220 107 G C -1.124 173.877 174.900 0.168 0.000 1.353 107 G CA -0.658 44.422 45.100 -0.033 0.000 0.872 107 G HN 0.234 nan 8.290 nan 0.000 0.557 108 F N 1.587 121.651 119.950 0.190 0.000 2.574 108 F HA 0.643 5.168 4.527 -0.004 0.000 0.313 108 F C 0.663 176.576 175.800 0.188 0.000 1.130 108 F CA -0.156 57.981 58.000 0.228 0.000 0.936 108 F CB 1.748 40.972 39.000 0.374 0.000 1.219 108 F HN 0.692 nan 8.300 nan 0.000 0.445 109 N N 2.995 121.551 118.700 -0.242 0.000 2.529 109 N HA 0.190 4.927 4.740 -0.004 0.000 0.231 109 N C -1.132 174.210 175.510 -0.280 0.000 1.072 109 N CA 0.369 53.357 53.050 -0.104 0.000 0.854 109 N CB 0.885 39.358 38.487 -0.023 0.000 1.465 109 N HN 0.228 nan 8.380 nan 0.000 0.452 110 V N 2.723 122.277 119.914 -0.599 0.000 2.709 110 V HA 0.519 4.636 4.120 -0.004 0.000 0.308 110 V C -2.557 173.284 176.094 -0.422 0.000 1.062 110 V CA -1.718 60.417 62.300 -0.276 0.000 0.901 110 V CB 2.676 34.462 31.823 -0.063 0.000 1.003 110 V HN 0.081 nan 8.190 nan 0.000 0.425 111 P HA 0.282 nan 4.420 nan 0.000 0.272 111 P C -0.826 176.628 177.300 0.256 0.000 1.223 111 P CA -0.230 63.057 63.100 0.311 0.000 0.784 111 P CB 1.009 32.960 31.700 0.418 0.000 0.923 112 M N 1.648 121.404 119.600 0.260 0.000 2.421 112 M HA 0.347 4.824 4.480 -0.004 0.000 0.287 112 M C -1.950 174.455 176.300 0.176 0.000 1.183 112 M CA -0.609 54.816 55.300 0.210 0.000 0.916 112 M CB 2.719 35.452 32.600 0.222 0.000 1.701 112 M HN 0.239 nan 8.290 nan 0.000 0.470 113 D N 3.511 123.981 120.400 0.116 0.000 2.362 113 D HA 0.390 5.028 4.640 -0.004 0.000 0.247 113 D C -2.129 174.286 176.300 0.192 0.000 1.050 113 D CA -0.165 53.918 54.000 0.140 0.000 0.839 113 D CB 1.823 42.679 40.800 0.093 0.000 1.283 113 D HN 0.524 nan 8.370 nan 0.000 0.477 114 F N 2.933 122.910 119.950 0.045 0.000 2.500 114 F HA 0.423 4.947 4.527 -0.005 0.000 0.349 114 F C -1.352 174.489 175.800 0.068 0.000 1.127 114 F CA -1.016 57.014 58.000 0.050 0.000 0.998 114 F CB 0.996 40.046 39.000 0.083 0.000 1.237 114 F HN 0.087 nan 8.300 nan 0.000 0.439 115 S N 6.992 122.825 115.700 0.222 0.000 2.570 115 S HA 0.636 5.104 4.470 -0.004 0.000 0.286 115 S C -2.840 171.801 174.600 0.068 0.000 1.099 115 S CA -1.317 56.911 58.200 0.046 0.000 0.913 115 S CB 2.824 66.044 63.200 0.035 0.000 1.085 115 S HN 0.404 nan 8.310 nan 0.000 0.480 116 P HA 0.181 nan 4.420 nan 0.000 0.275 116 P C 0.345 177.511 177.300 -0.223 0.000 1.228 116 P CA -0.221 62.723 63.100 -0.260 0.000 0.786 116 P CB 0.477 32.003 31.700 -0.289 0.000 0.927 117 T N -2.622 111.746 114.554 -0.310 0.000 3.069 117 T HA 0.125 4.472 4.350 -0.004 0.000 0.252 117 T C 0.760 175.332 174.700 -0.214 0.000 1.053 117 T CA 0.119 62.091 62.100 -0.213 0.000 0.964 117 T CB -0.642 68.109 68.868 -0.195 0.000 1.005 117 T HN 0.553 nan 8.240 nan 0.000 0.532 118 T N -0.614 113.776 114.554 -0.275 0.000 2.927 118 T HA 0.641 4.988 4.350 -0.004 0.000 0.286 118 T C -0.166 174.420 174.700 -0.190 0.000 1.040 118 T CA -1.223 60.743 62.100 -0.224 0.000 1.010 118 T CB 1.778 70.490 68.868 -0.261 0.000 1.177 118 T HN 0.139 nan 8.240 nan 0.000 0.546 119 R N -0.452 119.960 120.500 -0.145 0.000 2.679 119 R HA 0.489 4.826 4.340 -0.004 0.000 0.269 119 R C 1.245 177.476 176.300 -0.115 0.000 1.076 119 R CA 0.672 56.704 56.100 -0.113 0.000 1.160 119 R CB 0.213 30.460 30.300 -0.087 0.000 1.054 119 R HN 1.181 nan 8.270 nan 0.000 0.507 120 G N -0.331 108.414 108.800 -0.091 0.000 2.168 120 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.197 120 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.197 120 G C -0.178 174.677 174.900 -0.074 0.000 0.997 120 G CA -0.298 44.756 45.100 -0.078 0.000 0.658 120 G HN 0.859 nan 8.290 nan 0.000 0.513 121 c N -1.338 117.215 118.600 -0.079 0.000 3.295 121 c HA 0.898 5.465 4.570 -0.004 0.000 0.341 121 c C -0.022 174.030 174.090 -0.062 0.000 1.418 121 c CA -0.730 55.560 56.329 -0.065 0.000 1.240 121 c CB 1.079 43.547 42.510 -0.070 0.000 1.562 121 c HN 1.158 nan 8.230 nan 0.000 0.457 122 R N 1.406 121.877 120.500 -0.048 0.000 2.691 122 R HA 0.801 5.138 4.340 -0.004 0.000 0.259 122 R C 0.230 176.501 176.300 -0.049 0.000 1.048 122 R CA 0.153 56.228 56.100 -0.040 0.000 1.086 122 R CB 0.776 31.061 30.300 -0.025 0.000 1.166 122 R HN 1.264 nan 8.270 nan 0.000 0.526 123 G N -0.029 108.749 108.800 -0.036 0.000 2.522 123 G HA2 0.477 4.435 3.960 -0.004 0.000 0.304 123 G HA3 0.477 4.435 3.960 -0.004 0.000 0.304 123 G C -0.505 174.392 174.900 -0.005 0.000 1.210 123 G CA -0.566 44.513 45.100 -0.035 0.000 0.960 123 G HN 0.620 nan 8.290 nan 0.000 0.497 124 V N -2.312 117.617 119.914 0.025 0.000 2.914 124 V HA 0.933 5.050 4.120 -0.004 0.000 0.314 124 V C -0.447 175.726 176.094 0.131 0.000 1.084 124 V CA -1.331 61.014 62.300 0.075 0.000 0.963 124 V CB 1.935 33.815 31.823 0.095 0.000 1.025 124 V HN 0.966 nan 8.190 nan 0.000 0.432 125 R N 1.478 122.056 120.500 0.129 0.000 2.626 125 R HA 0.721 5.058 4.340 -0.004 0.000 0.274 125 R C -1.960 174.437 176.300 0.161 0.000 1.031 125 R CA -0.351 55.837 56.100 0.147 0.000 0.898 125 R CB 1.983 32.349 30.300 0.111 0.000 1.222 125 R HN 1.085 nan 8.270 nan 0.000 0.455 126 c N 3.987 122.715 118.600 0.214 0.000 2.534 126 c HA 0.745 5.312 4.570 -0.004 0.000 0.309 126 c C 0.249 174.530 174.090 0.317 0.000 1.072 126 c CA 0.027 56.506 56.329 0.249 0.000 1.441 126 c CB 0.235 42.940 42.510 0.325 0.000 1.906 126 c HN 0.872 nan 8.230 nan 0.000 0.429 127 A N 3.705 126.656 122.820 0.220 0.000 2.571 127 A HA 0.721 5.038 4.320 -0.004 0.000 0.274 127 A C 0.977 178.662 177.584 0.168 0.000 1.196 127 A CA 0.590 52.765 52.037 0.230 0.000 0.957 127 A CB -0.123 18.976 19.000 0.166 0.000 1.150 127 A HN 1.283 nan 8.150 nan 0.000 0.539 128 A N 0.029 122.896 122.820 0.079 0.000 2.346 128 A HA 0.426 4.744 4.320 -0.004 0.000 0.252 128 A C 0.068 177.621 177.584 -0.051 0.000 1.089 128 A CA 0.001 52.031 52.037 -0.011 0.000 0.797 128 A CB 0.084 19.030 19.000 -0.089 0.000 1.047 128 A HN 0.176 nan 8.150 nan 0.000 0.494 129 D N 1.285 121.664 120.400 -0.034 0.000 2.688 129 D HA 0.203 4.840 4.640 -0.004 0.000 0.228 129 D C 0.919 177.162 176.300 -0.095 0.000 1.116 129 D CA 0.052 54.050 54.000 -0.004 0.000 1.023 129 D CB -0.643 40.185 40.800 0.047 0.000 1.100 129 D HN 0.419 nan 8.370 nan 0.000 0.487 130 I N 0.779 121.128 120.570 -0.368 0.000 2.286 130 I HA -0.254 3.914 4.170 -0.004 0.000 0.248 130 I C 2.121 178.210 176.117 -0.048 0.000 1.115 130 I CA 0.499 61.557 61.300 -0.403 0.000 1.392 130 I CB 0.160 37.497 38.000 -1.105 0.000 1.065 130 I HN 0.203 nan 8.210 nan 0.000 0.418 131 V N 0.881 120.834 119.914 0.065 0.000 2.295 131 V HA -0.220 3.897 4.120 -0.004 0.000 0.246 131 V C 2.578 178.724 176.094 0.086 0.000 1.049 131 V CA 2.195 64.594 62.300 0.165 0.000 1.024 131 V CB -1.412 30.555 31.823 0.241 0.000 0.648 131 V HN 0.567 nan 8.190 nan 0.000 0.447 132 G N -1.023 107.822 108.800 0.076 0.000 2.408 132 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.217 132 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.217 132 G C 1.407 176.326 174.900 0.032 0.000 1.150 132 G CA 0.421 45.552 45.100 0.050 0.000 0.776 132 G HN 0.492 nan 8.290 nan 0.000 0.542 133 Q N -0.570 119.264 119.800 0.057 0.000 2.360 133 Q HA 0.099 4.436 4.340 -0.004 0.000 0.202 133 Q C 0.957 176.920 176.000 -0.062 0.000 0.915 133 Q CA -0.355 55.489 55.803 0.068 0.000 0.943 133 Q CB -0.291 28.553 28.738 0.176 0.000 1.064 133 Q HN 0.389 nan 8.270 nan 0.000 0.511 134 c N 3.709 122.241 118.600 -0.112 0.000 2.538 134 c HA 0.075 4.642 4.570 -0.004 0.000 0.408 134 c C -1.900 171.894 174.090 -0.494 0.000 1.421 134 c CA -1.129 54.948 56.329 -0.420 0.000 1.642 134 c CB -0.166 42.258 42.510 -0.143 0.000 2.553 134 c HN 0.187 nan 8.230 nan 0.000 0.604 135 P HA 0.093 nan 4.420 nan 0.000 0.265 135 P C 0.383 177.575 177.300 -0.180 0.000 1.187 135 P CA 0.793 63.670 63.100 -0.373 0.000 0.766 135 P CB 0.464 31.995 31.700 -0.282 0.000 0.820 136 A N 4.651 127.416 122.820 -0.093 0.000 1.927 136 A HA -0.285 4.033 4.320 -0.004 0.000 0.220 136 A C 1.793 179.357 177.584 -0.034 0.000 1.185 136 A CA 1.831 53.839 52.037 -0.049 0.000 0.639 136 A CB -0.968 18.021 19.000 -0.018 0.000 0.820 136 A HN 0.557 nan 8.150 nan 0.000 0.451 137 K N -0.837 119.572 120.400 0.014 0.000 2.365 137 K HA 0.158 4.475 4.320 -0.004 0.000 0.199 137 K C 1.308 177.836 176.600 -0.119 0.000 1.045 137 K CA 0.632 56.934 56.287 0.026 0.000 0.962 137 K CB -0.123 32.516 32.500 0.233 0.000 0.759 137 K HN 0.497 nan 8.250 nan 0.000 0.469 138 L N 0.528 121.664 121.223 -0.144 0.000 2.585 138 L HA 0.072 4.409 4.340 -0.004 0.000 0.226 138 L C 0.153 176.964 176.870 -0.098 0.000 1.113 138 L CA 0.027 54.761 54.840 -0.176 0.000 0.876 138 L CB 0.083 42.048 42.059 -0.157 0.000 1.072 138 L HN -0.019 nan 8.230 nan 0.000 0.468 139 K N 1.726 122.075 120.400 -0.085 0.000 2.451 139 K HA 0.256 4.573 4.320 -0.004 0.000 0.280 139 K C 0.191 176.766 176.600 -0.042 0.000 1.020 139 K CA -0.240 56.019 56.287 -0.046 0.000 1.008 139 K CB 0.890 33.363 32.500 -0.044 0.000 0.917 139 K HN 0.030 nan 8.250 nan 0.000 0.478 140 A N 5.375 128.187 122.820 -0.013 0.000 2.269 140 A HA 0.287 4.604 4.320 -0.004 0.000 0.302 140 A C -1.818 175.754 177.584 -0.019 0.000 1.266 140 A CA -1.576 50.448 52.037 -0.021 0.000 0.894 140 A CB 0.502 19.502 19.000 0.000 0.000 1.147 140 A HN 0.506 nan 8.150 nan 0.000 0.537 141 P HA -0.127 nan 4.420 nan 0.000 0.218 141 P C 1.627 178.915 177.300 -0.020 0.000 1.148 141 P CA 1.784 64.868 63.100 -0.025 0.000 0.822 141 P CB 0.266 31.947 31.700 -0.030 0.000 0.784 142 G N -1.380 107.407 108.800 -0.021 0.000 2.559 142 G HA2 0.262 4.220 3.960 -0.004 0.000 0.216 142 G HA3 0.262 4.220 3.960 -0.004 0.000 0.216 142 G C 0.606 175.497 174.900 -0.014 0.000 1.126 142 G CA 0.547 45.636 45.100 -0.019 0.000 0.778 142 G HN 0.616 nan 8.290 nan 0.000 0.543 143 G N -2.312 106.485 108.800 -0.005 0.000 2.697 143 G HA2 0.542 4.499 3.960 -0.004 0.000 0.684 143 G HA3 0.542 4.499 3.960 -0.004 0.000 0.684 143 G C 0.217 175.138 174.900 0.035 0.000 1.274 143 G CA -0.001 45.101 45.100 0.004 0.000 0.806 143 G HN 2.060 nan 8.290 nan 0.000 0.644 144 G N -1.190 107.653 108.800 0.072 0.000 2.660 144 G HA2 0.295 4.252 3.960 -0.004 0.000 0.247 144 G HA3 0.295 4.252 3.960 -0.004 0.000 0.247 144 G C 0.195 175.192 174.900 0.161 0.000 1.328 144 G CA 0.511 45.699 45.100 0.148 0.000 0.884 144 G HN 2.500 nan 8.290 nan 0.000 0.531 145 c N 1.654 120.410 118.600 0.260 0.000 2.356 145 c HA 0.631 5.198 4.570 -0.004 0.000 0.324 145 c C 0.243 174.530 174.090 0.328 0.000 1.167 145 c CA -1.318 55.169 56.329 0.265 0.000 1.420 145 c CB -0.767 41.941 42.510 0.329 0.000 2.036 145 c HN 0.703 nan 8.230 nan 0.000 0.435 146 N N 3.762 122.563 118.700 0.168 0.000 2.479 146 N HA 0.131 4.868 4.740 -0.004 0.000 0.257 146 N C -0.039 175.575 175.510 0.174 0.000 1.232 146 N CA 0.382 53.489 53.050 0.094 0.000 0.920 146 N CB 0.910 39.367 38.487 -0.050 0.000 1.105 146 N HN 0.786 nan 8.380 nan 0.000 0.444 147 D N -0.388 120.021 120.400 0.015 0.000 2.357 147 D HA 0.072 4.710 4.640 -0.004 0.000 0.242 147 D C 0.535 176.770 176.300 -0.109 0.000 1.153 147 D CA -0.470 53.482 54.000 -0.081 0.000 0.918 147 D CB 0.854 41.542 40.800 -0.187 0.000 1.181 147 D HN 0.413 nan 8.370 nan 0.000 0.435 148 A N 1.267 123.993 122.820 -0.156 0.000 2.014 148 A HA -0.116 4.202 4.320 -0.004 0.000 0.218 148 A C 2.356 179.859 177.584 -0.135 0.000 1.163 148 A CA 1.132 52.937 52.037 -0.386 0.000 0.652 148 A CB -0.951 17.486 19.000 -0.939 0.000 0.808 148 A HN 0.778 nan 8.150 nan 0.000 0.449 149 c N -0.997 117.616 118.600 0.022 0.000 2.453 149 c HA -0.096 4.472 4.570 -0.004 0.000 0.277 149 c C 2.846 176.966 174.090 0.051 0.000 1.262 149 c CA 2.068 58.483 56.329 0.143 0.000 1.718 149 c CB -1.436 41.145 42.510 0.119 0.000 2.031 149 c HN 0.575 nan 8.230 nan 0.000 0.480 150 T N 0.747 115.282 114.554 -0.033 0.000 2.665 150 T HA -0.179 4.169 4.350 -0.004 0.000 0.268 150 T C 1.757 176.376 174.700 -0.134 0.000 1.035 150 T CA 2.216 64.272 62.100 -0.073 0.000 1.151 150 T CB -0.371 68.443 68.868 -0.089 0.000 0.862 150 T HN 0.482 nan 8.240 nan 0.000 0.438 151 V N -0.154 119.606 119.914 -0.256 0.000 2.379 151 V HA -0.015 4.103 4.120 -0.004 0.000 0.245 151 V C 1.830 177.603 176.094 -0.535 0.000 1.044 151 V CA 1.588 63.569 62.300 -0.531 0.000 1.036 151 V CB -0.497 30.762 31.823 -0.941 0.000 0.664 151 V HN 0.430 nan 8.190 nan 0.000 0.453 152 F N -1.631 118.324 119.950 0.009 0.000 2.727 152 F HA 0.316 4.840 4.527 -0.004 0.000 0.302 152 F C 1.091 176.974 175.800 0.140 0.000 1.107 152 F CA -0.421 57.649 58.000 0.116 0.000 1.277 152 F CB 0.085 39.249 39.000 0.272 0.000 1.079 152 F HN -0.039 nan 8.300 nan 0.000 0.594 153 Q N 1.582 121.548 119.800 0.277 0.000 2.463 153 Q HA -0.172 4.166 4.340 -0.004 0.000 0.299 153 Q C 0.127 176.232 176.000 0.175 0.000 1.353 153 Q CA 1.143 57.052 55.803 0.176 0.000 0.828 153 Q CB -2.440 26.358 28.738 0.101 0.000 1.157 153 Q HN 0.525 nan 8.270 nan 0.000 0.436 154 T N -4.831 109.854 114.554 0.219 0.000 2.945 154 T HA 0.556 4.903 4.350 -0.004 0.000 0.286 154 T C 1.302 176.031 174.700 0.049 0.000 1.025 154 T CA -0.111 62.039 62.100 0.083 0.000 1.039 154 T CB 1.813 70.650 68.868 -0.052 0.000 1.068 154 T HN 0.013 nan 8.240 nan 0.000 0.497 155 S N 0.395 116.096 115.700 0.002 0.000 2.399 155 S HA -0.103 4.364 4.470 -0.004 0.000 0.231 155 S C 1.833 176.430 174.600 -0.005 0.000 1.022 155 S CA 1.325 59.529 58.200 0.008 0.000 0.983 155 S CB -0.459 62.739 63.200 -0.003 0.000 0.803 155 S HN 0.893 nan 8.310 nan 0.000 0.480 156 E N 0.599 120.741 120.200 -0.096 0.000 2.072 156 E HA -0.091 4.256 4.350 -0.004 0.000 0.191 156 E C 1.480 178.060 176.600 -0.034 0.000 0.985 156 E CA 1.298 57.617 56.400 -0.134 0.000 0.801 156 E CB -0.267 29.248 29.700 -0.309 0.000 0.750 156 E HN 0.584 nan 8.360 nan 0.000 0.452 157 Y N -0.978 119.379 120.300 0.095 0.000 2.337 157 Y HA -0.024 4.524 4.550 -0.004 0.000 0.293 157 Y C 2.354 178.325 175.900 0.118 0.000 1.123 157 Y CA 0.536 58.713 58.100 0.128 0.000 1.201 157 Y CB -0.437 38.124 38.460 0.169 0.000 1.011 157 Y HN 0.184 nan 8.280 nan 0.000 0.545 158 c N -2.498 116.241 118.600 0.232 0.000 2.673 158 c HA 0.207 4.775 4.570 -0.004 0.000 0.264 158 c C 1.518 175.675 174.090 0.111 0.000 1.304 158 c CA -0.399 56.020 56.329 0.149 0.000 1.727 158 c CB -1.371 41.206 42.510 0.112 0.000 1.932 158 c HN 0.706 nan 8.230 nan 0.000 0.563 159 c N 1.863 120.534 118.600 0.118 0.000 4.454 159 c HA -0.201 4.366 4.570 -0.004 0.000 0.301 159 c C 1.735 175.863 174.090 0.062 0.000 1.366 159 c CA 0.965 57.356 56.329 0.102 0.000 2.016 159 c CB -2.777 39.811 42.510 0.130 0.000 1.253 159 c HN 0.763 nan 8.230 nan 0.000 0.770 160 T N 0.337 114.921 114.554 0.050 0.000 2.788 160 T HA -0.187 4.160 4.350 -0.004 0.000 0.268 160 T C 1.698 176.413 174.700 0.026 0.000 1.044 160 T CA 2.428 64.548 62.100 0.034 0.000 1.139 160 T CB -0.209 68.678 68.868 0.030 0.000 0.867 160 T HN 0.991 nan 8.240 nan 0.000 0.454 161 T N -1.161 113.408 114.554 0.026 0.000 3.113 161 T HA 0.352 4.700 4.350 -0.004 0.000 0.256 161 T C 1.807 176.521 174.700 0.023 0.000 1.131 161 T CA 0.794 62.907 62.100 0.020 0.000 1.074 161 T CB -0.271 68.607 68.868 0.016 0.000 0.944 161 T HN 0.527 nan 8.240 nan 0.000 0.516 162 G N 1.111 109.929 108.800 0.031 0.000 2.155 162 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.257 162 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.257 162 G C -0.101 174.826 174.900 0.044 0.000 0.983 162 G CA 0.307 45.427 45.100 0.034 0.000 0.676 162 G HN 0.666 nan 8.290 nan 0.000 0.528 163 K N 0.312 120.740 120.400 0.046 0.000 2.559 163 K HA 0.626 4.944 4.320 -0.004 0.000 0.249 163 K C 0.028 176.664 176.600 0.060 0.000 0.958 163 K CA -0.106 56.211 56.287 0.050 0.000 0.901 163 K CB 1.413 33.931 32.500 0.031 0.000 1.124 163 K HN 0.784 nan 8.250 nan 0.000 0.437 164 c N -0.818 117.841 118.600 0.098 0.000 3.285 164 c HA 0.917 5.485 4.570 -0.004 0.000 0.325 164 c C 0.175 174.356 174.090 0.151 0.000 1.304 164 c CA -0.850 55.543 56.329 0.106 0.000 1.319 164 c CB 0.825 43.428 42.510 0.154 0.000 1.640 164 c HN 0.831 nan 8.230 nan 0.000 0.477 165 G N 0.454 109.280 108.800 0.043 0.000 2.932 165 G HA2 0.904 4.862 3.960 -0.004 0.000 0.283 165 G HA3 0.904 4.862 3.960 -0.004 0.000 0.283 165 G C -3.089 171.548 174.900 -0.439 0.000 1.336 165 G CA -1.432 43.650 45.100 -0.031 0.000 1.056 165 G HN 0.756 nan 8.290 nan 0.000 0.522 166 P HA 0.297 nan 4.420 nan 0.000 0.272 166 P C -0.075 177.044 177.300 -0.300 0.000 1.230 166 P CA 0.021 62.661 63.100 -0.768 0.000 0.788 166 P CB 1.093 32.587 31.700 -0.344 0.000 0.949 167 T N -3.851 110.610 114.554 -0.156 0.000 2.865 167 T HA 0.288 4.635 4.350 -0.004 0.000 0.294 167 T C 0.985 175.693 174.700 0.013 0.000 1.119 167 T CA -0.665 61.439 62.100 0.008 0.000 1.007 167 T CB 1.515 70.534 68.868 0.251 0.000 1.225 167 T HN 0.377 nan 8.240 nan 0.000 0.515 168 E N -0.484 119.677 120.200 -0.065 0.000 2.097 168 E HA -0.193 4.155 4.350 -0.004 0.000 0.196 168 E C 1.118 177.686 176.600 -0.054 0.000 1.000 168 E CA 1.684 58.001 56.400 -0.140 0.000 0.804 168 E CB -0.254 29.252 29.700 -0.324 0.000 0.740 168 E HN 0.703 nan 8.360 nan 0.000 0.454 169 Y N 0.449 120.824 120.300 0.125 0.000 2.163 169 Y HA -0.183 4.364 4.550 -0.004 0.000 0.288 169 Y C 2.918 179.033 175.900 0.358 0.000 1.136 169 Y CA 1.310 59.519 58.100 0.181 0.000 1.147 169 Y CB -0.950 37.554 38.460 0.073 0.000 0.987 169 Y HN 0.165 nan 8.280 nan 0.000 0.509 170 S N 0.503 116.464 115.700 0.435 0.000 2.383 170 S HA -0.230 4.238 4.470 -0.004 0.000 0.229 170 S C 2.001 176.812 174.600 0.351 0.000 1.030 170 S CA 1.245 59.694 58.200 0.416 0.000 1.002 170 S CB -0.508 62.829 63.200 0.228 0.000 0.829 170 S HN 0.431 nan 8.310 nan 0.000 0.467 171 R N -0.241 120.389 120.500 0.217 0.000 2.152 171 R HA 0.013 4.351 4.340 -0.004 0.000 0.232 171 R C 2.121 178.504 176.300 0.139 0.000 1.117 171 R CA 1.457 57.643 56.100 0.144 0.000 0.981 171 R CB -0.528 29.819 30.300 0.078 0.000 0.870 171 R HN 0.623 nan 8.270 nan 0.000 0.451 172 F N 0.717 120.700 119.950 0.056 0.000 2.084 172 F HA -0.154 4.370 4.527 -0.004 0.000 0.296 172 F C 1.612 177.350 175.800 -0.103 0.000 1.111 172 F CA 1.291 59.249 58.000 -0.069 0.000 1.224 172 F CB -0.501 38.401 39.000 -0.164 0.000 0.991 172 F HN -0.186 nan 8.300 nan 0.000 0.471 173 F N 0.945 120.741 119.950 -0.256 0.000 2.126 173 F HA -0.166 4.358 4.527 -0.004 0.000 0.299 173 F C 2.438 178.102 175.800 -0.227 0.000 1.096 173 F CA 1.916 59.717 58.000 -0.331 0.000 1.255 173 F CB -0.890 38.118 39.000 0.013 0.000 0.997 173 F HN -0.034 nan 8.300 nan 0.000 0.479 174 K N 0.654 121.110 120.400 0.093 0.000 2.097 174 K HA -0.125 4.193 4.320 -0.004 0.000 0.205 174 K C 2.170 178.752 176.600 -0.031 0.000 1.050 174 K CA 1.065 57.388 56.287 0.059 0.000 0.938 174 K CB -0.243 32.322 32.500 0.109 0.000 0.718 174 K HN 0.101 nan 8.250 nan 0.000 0.442 175 R N -0.185 120.264 120.500 -0.086 0.000 2.073 175 R HA -0.047 4.291 4.340 -0.004 0.000 0.234 175 R C 1.856 178.065 176.300 -0.151 0.000 1.134 175 R CA 1.256 57.297 56.100 -0.098 0.000 0.952 175 R CB -0.210 30.040 30.300 -0.083 0.000 0.850 175 R HN 0.154 nan 8.270 nan 0.000 0.433 176 L N -0.067 120.978 121.223 -0.298 0.000 2.093 176 L HA -0.069 4.269 4.340 -0.004 0.000 0.208 176 L C 0.572 177.345 176.870 -0.161 0.000 1.085 176 L CA 0.995 55.658 54.840 -0.294 0.000 0.755 176 L CB -0.183 41.545 42.059 -0.552 0.000 0.904 176 L HN 0.345 nan 8.230 nan 0.000 0.435 177 c N -0.028 118.503 118.600 -0.115 0.000 3.164 177 c HA 0.262 4.830 4.570 -0.004 0.000 0.250 177 c C -1.094 173.002 174.090 0.010 0.000 1.151 177 c CA -0.785 55.536 56.329 -0.013 0.000 1.449 177 c CB 0.844 43.386 42.510 0.053 0.000 1.825 177 c HN 0.139 nan 8.230 nan 0.000 0.478 178 P HA -0.117 nan 4.420 nan 0.000 0.219 178 P C 0.775 178.065 177.300 -0.016 0.000 1.146 178 P CA 1.492 64.588 63.100 -0.007 0.000 0.808 178 P CB 0.254 31.948 31.700 -0.010 0.000 0.779 179 D N -1.292 119.111 120.400 0.005 0.000 2.358 179 D HA 0.273 4.911 4.640 -0.004 0.000 0.224 179 D C -0.092 176.220 176.300 0.021 0.000 1.123 179 D CA -0.240 53.760 54.000 0.000 0.000 0.833 179 D CB -0.264 40.552 40.800 0.028 0.000 0.946 179 D HN -0.018 nan 8.370 nan 0.000 0.505 180 A N -0.415 122.424 122.820 0.032 0.000 2.413 180 A HA 0.580 4.897 4.320 -0.004 0.000 0.307 180 A C -0.811 176.794 177.584 0.034 0.000 1.087 180 A CA -0.684 51.411 52.037 0.096 0.000 0.750 180 A CB 0.616 19.726 19.000 0.184 0.000 1.296 180 A HN 0.060 nan 8.150 nan 0.000 0.423 181 F N 1.485 121.462 119.950 0.045 0.000 2.538 181 F HA 0.181 4.705 4.527 -0.005 0.000 0.371 181 F C 1.815 177.630 175.800 0.025 0.000 1.087 181 F CA 1.342 59.345 58.000 0.006 0.000 1.250 181 F CB 1.123 40.100 39.000 -0.038 0.000 1.110 181 F HN 0.627 nan 8.300 nan 0.000 0.570 182 S N 2.525 118.352 115.700 0.212 0.000 2.502 182 S HA 0.182 4.650 4.470 -0.004 0.000 0.215 182 S C -0.401 174.395 174.600 0.328 0.000 1.009 182 S CA 0.030 58.378 58.200 0.247 0.000 0.908 182 S CB -0.187 63.214 63.200 0.334 0.000 0.801 182 S HN 0.625 nan 8.310 nan 0.000 0.505 183 Y N -2.871 117.518 120.300 0.147 0.000 2.725 183 Y HA 0.698 5.246 4.550 -0.004 0.000 0.333 183 Y C 0.606 176.600 175.900 0.155 0.000 1.242 183 Y CA -1.564 56.613 58.100 0.129 0.000 1.059 183 Y CB 0.589 39.140 38.460 0.152 0.000 1.306 183 Y HN -0.262 nan 8.280 nan 0.000 0.454 184 V N 0.910 120.869 119.914 0.075 0.000 2.332 184 V HA -0.217 3.901 4.120 -0.004 0.000 0.248 184 V C 1.301 177.296 176.094 -0.164 0.000 1.055 184 V CA 2.081 64.356 62.300 -0.040 0.000 1.038 184 V CB -0.575 31.267 31.823 0.031 0.000 0.651 184 V HN 0.700 nan 8.190 nan 0.000 0.450 185 L N 0.054 121.068 121.223 -0.349 0.000 2.728 185 L HA 0.303 4.641 4.340 -0.004 0.000 0.235 185 L C 0.429 176.917 176.870 -0.637 0.000 1.197 185 L CA -0.125 54.522 54.840 -0.322 0.000 0.992 185 L CB -0.927 41.133 42.059 0.002 0.000 1.263 185 L HN 0.201 nan 8.230 nan 0.000 0.484 186 D N 1.295 121.099 120.400 -0.993 0.000 2.449 186 D HA -0.092 4.546 4.640 -0.004 0.000 0.236 186 D C 0.520 176.688 176.300 -0.222 0.000 1.149 186 D CA 0.114 53.738 54.000 -0.627 0.000 0.878 186 D CB 0.797 41.374 40.800 -0.373 0.000 1.198 186 D HN 0.025 nan 8.370 nan 0.000 0.446 187 K N 3.565 123.885 120.400 -0.134 0.000 2.453 187 K HA 0.080 4.398 4.320 -0.004 0.000 0.280 187 K C -2.239 174.217 176.600 -0.239 0.000 1.045 187 K CA -0.973 55.251 56.287 -0.105 0.000 1.059 187 K CB 0.286 32.752 32.500 -0.057 0.000 0.901 187 K HN 0.187 nan 8.250 nan 0.000 0.475 188 P HA -0.030 nan 4.420 nan 0.000 0.266 188 P C -0.499 176.609 177.300 -0.320 0.000 1.195 188 P CA 0.024 62.977 63.100 -0.245 0.000 0.768 188 P CB 0.750 32.518 31.700 0.114 0.000 0.838 189 T N -2.097 112.134 114.554 -0.539 0.000 3.266 189 T HA 0.162 4.509 4.350 -0.004 0.000 0.278 189 T C 0.258 174.954 174.700 -0.006 0.000 1.010 189 T CA -0.395 61.555 62.100 -0.251 0.000 0.909 189 T CB -0.857 67.826 68.868 -0.309 0.000 1.122 189 T HN 0.154 nan 8.240 nan 0.000 0.536 190 T N 2.435 117.071 114.554 0.138 0.000 2.884 190 T HA 0.454 4.802 4.350 -0.004 0.000 0.298 190 T C 0.114 174.914 174.700 0.168 0.000 0.998 190 T CA -0.289 61.962 62.100 0.251 0.000 1.124 190 T CB 1.251 70.315 68.868 0.328 0.000 0.931 190 T HN 0.176 nan 8.240 nan 0.000 0.531 191 V N 3.784 123.778 119.914 0.133 0.000 2.435 191 V HA 0.336 4.454 4.120 -0.004 0.000 0.290 191 V C 0.528 176.649 176.094 0.045 0.000 1.030 191 V CA -0.762 61.576 62.300 0.063 0.000 0.881 191 V CB 1.844 33.664 31.823 -0.004 0.000 0.983 191 V HN 0.949 nan 8.190 nan 0.000 0.445 192 T N 4.198 118.750 114.554 -0.003 0.000 2.743 192 T HA 0.377 4.724 4.350 -0.004 0.000 0.293 192 T C -0.180 174.423 174.700 -0.163 0.000 0.945 192 T CA -0.153 61.838 62.100 -0.182 0.000 1.030 192 T CB 0.369 69.180 68.868 -0.095 0.000 0.912 192 T HN 0.732 nan 8.240 nan 0.000 0.483 193 c N 5.060 123.535 118.600 -0.209 0.000 2.486 193 c HA 0.585 5.152 4.570 -0.004 0.000 0.348 193 c C -2.187 171.819 174.090 -0.140 0.000 1.203 193 c CA -1.918 54.335 56.329 -0.125 0.000 1.911 193 c CB 1.303 43.792 42.510 -0.036 0.000 2.340 193 c HN 0.589 nan 8.230 nan 0.000 0.511 194 P HA 0.125 nan 4.420 nan 0.000 0.265 194 P C 0.079 177.335 177.300 -0.075 0.000 1.187 194 P CA 0.680 63.725 63.100 -0.091 0.000 0.766 194 P CB 0.256 31.901 31.700 -0.093 0.000 0.820 195 G N 1.571 110.342 108.800 -0.048 0.000 2.414 195 G HA2 0.166 4.123 3.960 -0.004 0.000 0.236 195 G HA3 0.166 4.123 3.960 -0.004 0.000 0.236 195 G C 0.185 175.072 174.900 -0.022 0.000 1.293 195 G CA 0.007 45.099 45.100 -0.014 0.000 0.869 195 G HN 0.566 nan 8.290 nan 0.000 0.556 196 S N -0.210 115.494 115.700 0.005 0.000 3.635 196 S HA -0.194 4.273 4.470 -0.004 0.000 0.328 196 S C 1.048 175.588 174.600 -0.099 0.000 1.135 196 S CA 0.766 58.956 58.200 -0.016 0.000 0.942 196 S CB -1.676 61.511 63.200 -0.022 0.000 0.930 196 S HN 0.921 nan 8.310 nan 0.000 0.512 197 S N 1.981 117.589 115.700 -0.152 0.000 2.608 197 S HA 0.423 4.890 4.470 -0.004 0.000 0.261 197 S C 0.629 174.861 174.600 -0.614 0.000 1.314 197 S CA -0.555 57.402 58.200 -0.404 0.000 0.992 197 S CB 0.400 63.267 63.200 -0.555 0.000 0.935 197 S HN 0.506 nan 8.310 nan 0.000 0.564 198 N N -0.328 117.887 118.700 -0.808 0.000 2.402 198 N HA 0.592 5.329 4.740 -0.004 0.000 0.294 198 N C -1.506 173.309 175.510 -1.159 0.000 1.203 198 N CA -0.336 52.237 53.050 -0.795 0.000 0.838 198 N CB 1.136 39.375 38.487 -0.414 0.000 1.306 198 N HN 0.504 nan 8.380 nan 0.000 0.510 199 Y N -0.626 119.329 120.300 -0.574 0.000 2.644 199 Y HA 0.498 5.046 4.550 -0.003 0.000 0.338 199 Y C -0.039 175.704 175.900 -0.262 0.000 1.119 199 Y CA -0.986 56.846 58.100 -0.447 0.000 1.060 199 Y CB 1.954 40.042 38.460 -0.620 0.000 1.294 199 Y HN 0.252 nan 8.280 nan 0.000 0.472 200 R N 1.003 121.563 120.500 0.100 0.000 2.532 200 R HA 0.767 5.105 4.340 -0.004 0.000 0.297 200 R C -2.360 174.019 176.300 0.132 0.000 0.984 200 R CA -0.632 55.506 56.100 0.063 0.000 0.884 200 R CB 1.626 31.928 30.300 0.003 0.000 1.182 200 R HN 0.568 nan 8.270 nan 0.000 0.442 201 V N 3.783 123.699 119.914 0.003 0.000 2.347 201 V HA 0.354 4.472 4.120 -0.004 0.000 0.280 201 V C -0.301 175.587 176.094 -0.343 0.000 1.021 201 V CA -0.415 61.785 62.300 -0.167 0.000 0.847 201 V CB 1.710 33.324 31.823 -0.349 0.000 0.990 201 V HN 0.792 nan 8.190 nan 0.000 0.444 202 T N 6.044 120.436 114.554 -0.270 0.000 2.772 202 T HA 0.580 4.927 4.350 -0.004 0.000 0.288 202 T C -0.447 174.101 174.700 -0.254 0.000 0.994 202 T CA -0.171 61.785 62.100 -0.240 0.000 0.951 202 T CB 0.389 69.218 68.868 -0.066 0.000 0.933 202 T HN 0.250 nan 8.240 nan 0.000 0.447 203 F N 1.038 121.000 119.950 0.021 0.000 2.412 203 F HA 0.322 4.847 4.527 -0.004 0.000 0.348 203 F C 1.293 177.084 175.800 -0.015 0.000 1.102 203 F CA -1.339 56.664 58.000 0.004 0.000 1.196 203 F CB 0.012 38.997 39.000 -0.024 0.000 1.144 203 F HN 0.665 nan 8.300 nan 0.000 0.541 204 c N 3.380 122.104 118.600 0.208 0.000 3.896 204 c HA -0.135 4.432 4.570 -0.004 0.000 0.300 204 c C -0.810 173.333 174.090 0.089 0.000 1.322 204 c CA -0.595 55.809 56.329 0.125 0.000 2.130 204 c CB -2.287 40.243 42.510 0.033 0.000 1.363 204 c HN 0.693 nan 8.230 nan 0.000 0.642 205 P HA -0.081 nan 4.420 nan 0.000 0.222 205 P C 0.955 178.291 177.300 0.060 0.000 1.147 205 P CA 2.096 65.236 63.100 0.066 0.000 0.790 205 P CB -0.232 31.512 31.700 0.073 0.000 0.780 206 T N -2.343 112.256 114.554 0.075 0.000 3.591 206 T HA 0.626 4.973 4.350 -0.004 0.000 0.232 206 T C 0.471 175.203 174.700 0.052 0.000 1.116 206 T CA -0.647 61.490 62.100 0.063 0.000 1.063 206 T CB -0.485 68.426 68.868 0.070 0.000 1.227 206 T HN 0.057 nan 8.240 nan 0.000 0.685 207 A N 0.000 122.844 122.820 0.040 0.000 2.254 207 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.054 52.037 0.029 0.000 0.836 207 A CB 0.000 19.013 19.000 0.021 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486