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 1lr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.656 177.584 0.121 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.108 19.000 0.180 0.000 0.831 2 T N -0.952 113.602 114.554 -0.000 0.000 2.867 2 T HA 0.784 5.131 4.350 -0.004 0.000 0.282 2 T C -0.866 173.817 174.700 -0.028 0.000 1.000 2 T CA -0.364 61.747 62.100 0.019 0.000 1.042 2 T CB 0.606 69.442 68.868 -0.054 0.000 0.973 2 T HN 0.607 nan 8.240 nan 0.000 0.465 3 F N 1.147 121.020 119.950 -0.128 0.000 2.496 3 F HA 0.398 4.923 4.527 -0.004 0.000 0.341 3 F C 0.326 176.021 175.800 -0.175 0.000 1.134 3 F CA -1.053 56.872 58.000 -0.124 0.000 0.968 3 F CB 1.946 40.818 39.000 -0.212 0.000 1.205 3 F HN 0.758 nan 8.300 nan 0.000 0.436 4 E N 4.919 125.121 120.200 0.004 0.000 2.152 4 E HA 0.438 4.786 4.350 -0.004 0.000 0.285 4 E C -0.911 175.671 176.600 -0.031 0.000 1.043 4 E CA -0.278 56.102 56.400 -0.034 0.000 0.839 4 E CB 0.699 30.378 29.700 -0.035 0.000 1.069 4 E HN 0.559 nan 8.360 nan 0.000 0.399 5 I N 5.225 125.772 120.570 -0.039 0.000 2.312 5 I HA 0.242 4.410 4.170 -0.004 0.000 0.290 5 I C -0.720 175.407 176.117 0.017 0.000 1.008 5 I CA -0.917 60.356 61.300 -0.045 0.000 1.226 5 I CB 1.490 39.515 38.000 0.042 0.000 1.371 5 I HN 0.281 nan 8.210 nan 0.000 0.468 6 V N 5.209 125.077 119.914 -0.076 0.000 2.495 6 V HA 0.326 4.443 4.120 -0.004 0.000 0.298 6 V C -0.211 175.903 176.094 0.033 0.000 1.031 6 V CA -0.767 61.529 62.300 -0.008 0.000 0.871 6 V CB 1.940 33.746 31.823 -0.028 0.000 0.988 6 V HN 0.671 nan 8.190 nan 0.000 0.432 7 N N 3.405 122.171 118.700 0.109 0.000 2.527 7 N HA 0.273 5.010 4.740 -0.004 0.000 0.236 7 N C 0.507 176.033 175.510 0.027 0.000 0.999 7 N CA -0.293 52.848 53.050 0.151 0.000 0.935 7 N CB 0.809 39.352 38.487 0.094 0.000 1.132 7 N HN 0.622 nan 8.380 nan 0.000 0.511 8 R N 2.306 122.819 120.500 0.022 0.000 2.334 8 R HA 0.271 4.609 4.340 -0.004 0.000 0.216 8 R C -0.195 176.058 176.300 -0.080 0.000 0.905 8 R CA -0.225 55.863 56.100 -0.019 0.000 1.064 8 R CB -0.157 30.145 30.300 0.003 0.000 1.046 8 R HN 0.521 nan 8.270 nan 0.000 0.508 9 c N 0.587 119.082 118.600 -0.175 0.000 2.700 9 c HA 0.046 4.614 4.570 -0.004 0.000 0.397 9 c C 2.103 175.975 174.090 -0.364 0.000 1.301 9 c CA -0.260 55.813 56.329 -0.426 0.000 2.219 9 c CB 1.424 43.316 42.510 -1.030 0.000 2.699 9 c HN 0.558 nan 8.230 nan 0.000 0.669 10 S N -0.034 115.491 115.700 -0.292 0.000 2.561 10 S HA 0.005 4.473 4.470 -0.004 0.000 0.225 10 S C 0.001 174.590 174.600 -0.018 0.000 0.977 10 S CA 0.311 58.462 58.200 -0.083 0.000 0.926 10 S CB -0.457 62.768 63.200 0.042 0.000 0.769 10 S HN 0.819 nan 8.310 nan 0.000 0.533 11 Y N -0.426 119.875 120.300 0.002 0.000 2.549 11 Y HA 0.768 5.316 4.550 -0.003 0.000 0.339 11 Y C 0.051 175.911 175.900 -0.068 0.000 1.053 11 Y CA -1.541 56.549 58.100 -0.015 0.000 1.105 11 Y CB 0.074 38.541 38.460 0.012 0.000 1.258 11 Y HN -0.226 nan 8.280 nan 0.000 0.478 12 T N 2.779 117.375 114.554 0.071 0.000 2.926 12 T HA 0.463 4.811 4.350 -0.004 0.000 0.307 12 T C -0.142 174.469 174.700 -0.149 0.000 1.059 12 T CA -0.231 61.751 62.100 -0.196 0.000 1.122 12 T CB 0.578 69.203 68.868 -0.406 0.000 0.972 12 T HN 0.829 nan 8.240 nan 0.000 0.545 13 V N -0.400 119.300 119.914 -0.358 0.000 3.078 13 V HA 0.680 4.798 4.120 -0.004 0.000 0.311 13 V C -1.538 174.332 176.094 -0.373 0.000 1.138 13 V CA -1.296 60.904 62.300 -0.167 0.000 1.007 13 V CB 2.337 34.029 31.823 -0.219 0.000 1.045 13 V HN 0.909 nan 8.190 nan 0.000 0.432 14 W N 2.019 123.260 121.300 -0.097 0.000 2.338 14 W HA 0.743 5.402 4.660 -0.002 0.000 0.315 14 W C 0.349 176.780 176.519 -0.147 0.000 1.005 14 W CA -0.341 56.953 57.345 -0.085 0.000 1.380 14 W CB 1.906 31.381 29.460 0.024 0.000 1.235 14 W HN 1.052 nan 8.180 nan 0.000 0.409 15 A N 2.862 125.695 122.820 0.021 0.000 2.425 15 A HA 0.676 4.994 4.320 -0.004 0.000 0.242 15 A C -0.142 177.415 177.584 -0.045 0.000 1.077 15 A CA 0.077 52.162 52.037 0.080 0.000 0.781 15 A CB 0.538 19.791 19.000 0.422 0.000 1.020 15 A HN 0.666 nan 8.150 nan 0.000 0.494 16 A N 0.259 122.870 122.820 -0.348 0.000 2.475 16 A HA 0.835 5.152 4.320 -0.004 0.000 0.301 16 A C -0.411 176.804 177.584 -0.615 0.000 1.059 16 A CA 0.063 51.676 52.037 -0.707 0.000 0.710 16 A CB 1.520 19.505 19.000 -1.691 0.000 1.288 16 A HN 2.477 nan 8.150 nan 0.000 0.408 17 A N 0.759 123.395 122.820 -0.306 0.000 2.429 17 A HA 0.853 5.170 4.320 -0.004 0.000 0.289 17 A C -0.515 177.122 177.584 0.089 0.000 1.043 17 A CA 0.191 52.201 52.037 -0.046 0.000 0.722 17 A CB 1.203 20.155 19.000 -0.079 0.000 1.243 17 A HN 2.139 nan 8.150 nan 0.000 0.415 18 S N 1.176 117.051 115.700 0.292 0.000 2.596 18 S HA 0.593 5.060 4.470 -0.004 0.000 0.270 18 S C -0.322 174.384 174.600 0.178 0.000 1.155 18 S CA -0.051 58.274 58.200 0.207 0.000 0.827 18 S CB 1.315 64.671 63.200 0.259 0.000 1.130 18 S HN 1.013 nan 8.310 nan 0.000 0.467 19 K N 1.196 121.573 120.400 -0.039 0.000 2.514 19 K HA 0.535 4.852 4.320 -0.004 0.000 0.207 19 K C 1.120 177.511 176.600 -0.350 0.000 1.035 19 K CA 0.187 56.448 56.287 -0.043 0.000 1.113 19 K CB 0.301 32.787 32.500 -0.024 0.000 0.846 19 K HN 1.221 nan 8.250 nan 0.000 0.491 20 G N 2.591 110.765 108.800 -1.043 0.000 2.454 20 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.225 20 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.225 20 G C 0.540 175.098 174.900 -0.570 0.000 1.138 20 G CA 0.461 44.725 45.100 -1.394 0.000 0.667 20 G HN 0.592 nan 8.290 nan 0.000 0.512 21 D N 0.768 120.978 120.400 -0.317 0.000 2.469 21 D HA 0.657 5.294 4.640 -0.004 0.000 0.215 21 D C 0.618 176.844 176.300 -0.123 0.000 1.154 21 D CA 1.142 55.036 54.000 -0.176 0.000 0.832 21 D CB 0.284 41.016 40.800 -0.114 0.000 1.008 21 D HN 1.622 nan 8.370 nan 0.000 0.506 22 A N -0.304 122.436 122.820 -0.133 0.000 2.583 22 A HA 0.674 4.991 4.320 -0.004 0.000 0.292 22 A C -1.118 176.434 177.584 -0.053 0.000 1.045 22 A CA -0.475 51.519 52.037 -0.071 0.000 0.672 22 A CB 0.739 19.712 19.000 -0.046 0.000 1.283 22 A HN 0.348 nan 8.150 nan 0.000 0.419 23 A N 0.425 123.235 122.820 -0.018 0.000 2.332 23 A HA 0.706 5.023 4.320 -0.004 0.000 0.258 23 A C -0.331 177.261 177.584 0.013 0.000 1.087 23 A CA -0.166 51.876 52.037 0.009 0.000 0.802 23 A CB 0.106 19.117 19.000 0.018 0.000 1.042 23 A HN 0.984 nan 8.150 nan 0.000 0.489 24 L N 1.816 123.052 121.223 0.021 0.000 2.296 24 L HA 0.308 4.645 4.340 -0.004 0.000 0.286 24 L C 0.623 177.487 176.870 -0.010 0.000 1.023 24 L CA -0.350 54.493 54.840 0.005 0.000 0.812 24 L CB 1.016 43.076 42.059 0.001 0.000 1.223 24 L HN 1.096 nan 8.230 nan 0.000 0.421 25 D N 2.447 122.843 120.400 -0.007 0.000 3.307 25 D HA -0.320 4.318 4.640 -0.004 0.000 0.197 25 D C 1.063 177.408 176.300 0.074 0.000 1.363 25 D CA 1.544 55.550 54.000 0.010 0.000 1.100 25 D CB 0.071 40.829 40.800 -0.070 0.000 0.616 25 D HN 0.686 nan 8.370 nan 0.000 0.719 26 A N 0.128 123.052 122.820 0.174 0.000 2.172 26 A HA 0.302 4.620 4.320 -0.004 0.000 0.216 26 A C 2.003 179.681 177.584 0.157 0.000 1.154 26 A CA 2.679 54.833 52.037 0.194 0.000 0.701 26 A CB -0.663 18.516 19.000 0.299 0.000 0.789 26 A HN 1.690 nan 8.150 nan 0.000 0.465 27 G N -2.541 106.365 108.800 0.178 0.000 2.363 27 G HA2 0.128 4.085 3.960 -0.004 0.000 0.238 27 G HA3 0.128 4.085 3.960 -0.004 0.000 0.238 27 G C 0.904 175.872 174.900 0.113 0.000 1.062 27 G CA 0.465 45.627 45.100 0.102 0.000 0.629 27 G HN 2.122 nan 8.290 nan 0.000 0.514 28 G N -1.342 107.560 108.800 0.171 0.000 2.579 28 G HA2 0.739 4.696 3.960 -0.004 0.000 0.292 28 G HA3 0.739 4.696 3.960 -0.004 0.000 0.292 28 G C -1.333 173.356 174.900 -0.351 0.000 1.484 28 G CA 0.372 45.476 45.100 0.006 0.000 0.813 28 G HN 0.772 nan 8.290 nan 0.000 0.515 29 R N -0.217 119.961 120.500 -0.537 0.000 2.687 29 R HA 0.291 4.628 4.340 -0.004 0.000 0.265 29 R C -1.242 174.774 176.300 -0.474 0.000 1.048 29 R CA -0.726 54.921 56.100 -0.755 0.000 0.884 29 R CB 1.847 31.095 30.300 -1.755 0.000 1.258 29 R HN 0.715 nan 8.270 nan 0.000 0.469 30 Q N 3.182 122.734 119.800 -0.415 0.000 2.314 30 Q HA 0.321 4.659 4.340 -0.004 0.000 0.258 30 Q C -1.124 174.559 176.000 -0.527 0.000 0.954 30 Q CA 0.043 55.456 55.803 -0.650 0.000 0.890 30 Q CB 0.800 29.230 28.738 -0.513 0.000 1.210 30 Q HN 0.450 nan 8.270 nan 0.000 0.410 31 L N 5.016 125.915 121.223 -0.541 0.000 2.388 31 L HA 0.394 4.731 4.340 -0.004 0.000 0.267 31 L C -0.492 176.183 176.870 -0.325 0.000 0.995 31 L CA -0.514 54.147 54.840 -0.299 0.000 0.864 31 L CB 1.465 43.465 42.059 -0.099 0.000 1.216 31 L HN 0.791 nan 8.230 nan 0.000 0.430 32 N N 0.717 119.257 118.700 -0.266 0.000 2.326 32 N HA 0.030 4.767 4.740 -0.004 0.000 0.239 32 N C 0.240 175.663 175.510 -0.146 0.000 1.301 32 N CA -0.138 52.782 53.050 -0.216 0.000 0.909 32 N CB 0.621 39.017 38.487 -0.153 0.000 1.156 32 N HN 0.420 nan 8.380 nan 0.000 0.462 33 S N -0.080 115.548 115.700 -0.120 0.000 2.546 33 S HA 0.195 4.662 4.470 -0.004 0.000 0.290 33 S C 1.210 175.771 174.600 -0.065 0.000 1.262 33 S CA 0.739 58.881 58.200 -0.098 0.000 1.083 33 S CB -0.901 62.252 63.200 -0.079 0.000 0.859 33 S HN 0.795 nan 8.310 nan 0.000 0.495 34 G N 3.737 112.507 108.800 -0.051 0.000 2.217 34 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.246 34 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.246 34 G C -0.099 174.791 174.900 -0.017 0.000 0.990 34 G CA 0.181 45.264 45.100 -0.029 0.000 0.627 34 G HN 0.703 nan 8.290 nan 0.000 0.522 35 E N 0.783 120.968 120.200 -0.025 0.000 2.390 35 E HA 0.517 4.865 4.350 -0.004 0.000 0.261 35 E C -0.271 176.349 176.600 0.034 0.000 1.076 35 E CA 0.366 56.761 56.400 -0.009 0.000 0.905 35 E CB 0.933 30.608 29.700 -0.041 0.000 0.984 35 E HN 0.211 nan 8.360 nan 0.000 0.427 36 S N 1.511 117.245 115.700 0.057 0.000 2.500 36 S HA 0.407 4.874 4.470 -0.004 0.000 0.301 36 S C -1.575 173.140 174.600 0.192 0.000 1.092 36 S CA -0.778 57.480 58.200 0.097 0.000 1.030 36 S CB 0.936 64.169 63.200 0.054 0.000 1.031 36 S HN 0.482 nan 8.310 nan 0.000 0.483 37 W N 2.927 124.219 121.300 -0.014 0.000 2.715 37 W HA 0.540 5.197 4.660 -0.006 0.000 0.331 37 W C -1.232 175.290 176.519 0.005 0.000 1.031 37 W CA -0.553 56.786 57.345 -0.010 0.000 1.237 37 W CB 0.969 30.420 29.460 -0.015 0.000 1.378 37 W HN 0.461 nan 8.180 nan 0.000 0.454 38 T N 7.767 122.257 114.554 -0.105 0.000 2.767 38 T HA 0.561 4.909 4.350 -0.004 0.000 0.284 38 T C 0.069 174.498 174.700 -0.453 0.000 0.973 38 T CA -0.362 61.596 62.100 -0.237 0.000 0.996 38 T CB 0.351 69.173 68.868 -0.076 0.000 0.927 38 T HN 0.412 nan 8.240 nan 0.000 0.456 39 I N 0.821 121.088 120.570 -0.505 0.000 2.910 39 I HA 0.734 4.901 4.170 -0.004 0.000 0.310 39 I C -0.784 175.233 176.117 -0.167 0.000 1.043 39 I CA -1.258 59.765 61.300 -0.462 0.000 1.053 39 I CB 2.025 39.600 38.000 -0.709 0.000 1.242 39 I HN 0.305 nan 8.210 nan 0.000 0.452 40 N N 2.162 120.799 118.700 -0.105 0.000 2.372 40 N HA 0.606 5.343 4.740 -0.004 0.000 0.285 40 N C -1.357 174.151 175.510 -0.003 0.000 1.008 40 N CA -0.535 52.509 53.050 -0.009 0.000 0.880 40 N CB 2.443 40.929 38.487 -0.002 0.000 1.239 40 N HN 0.420 nan 8.380 nan 0.000 0.484 41 V N 1.180 121.133 119.914 0.065 0.000 2.417 41 V HA 0.266 4.383 4.120 -0.004 0.000 0.291 41 V C 0.241 176.400 176.094 0.109 0.000 1.024 41 V CA -0.869 61.469 62.300 0.063 0.000 0.861 41 V CB 1.494 33.340 31.823 0.037 0.000 0.985 41 V HN 0.665 nan 8.190 nan 0.000 0.436 42 E N 6.070 126.321 120.200 0.084 0.000 2.414 42 E HA 0.140 4.487 4.350 -0.004 0.000 0.263 42 E C -2.340 174.322 176.600 0.103 0.000 1.000 42 E CA -1.304 55.143 56.400 0.078 0.000 0.914 42 E CB 0.883 30.616 29.700 0.055 0.000 0.948 42 E HN 0.415 nan 8.360 nan 0.000 0.444 43 P HA 0.028 nan 4.420 nan 0.000 0.268 43 P C 0.255 177.604 177.300 0.081 0.000 1.208 43 P CA 1.102 64.256 63.100 0.089 0.000 0.777 43 P CB 0.568 32.302 31.700 0.057 0.000 0.875 44 G N 0.772 109.626 108.800 0.090 0.000 2.179 44 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.260 44 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.260 44 G C 0.356 175.307 174.900 0.085 0.000 0.977 44 G CA 0.214 45.353 45.100 0.065 0.000 0.641 44 G HN 0.620 nan 8.290 nan 0.000 0.533 45 T N 0.959 115.592 114.554 0.131 0.000 2.831 45 T HA 0.340 4.687 4.350 -0.004 0.000 0.291 45 T C 0.319 175.101 174.700 0.137 0.000 0.981 45 T CA 0.824 63.006 62.100 0.137 0.000 1.174 45 T CB 0.686 69.677 68.868 0.204 0.000 0.929 45 T HN 0.520 nan 8.240 nan 0.000 0.532 46 N N 1.548 120.290 118.700 0.071 0.000 2.372 46 N HA 0.497 5.235 4.740 -0.004 0.000 0.291 46 N C 0.669 176.180 175.510 0.002 0.000 1.024 46 N CA 0.399 53.478 53.050 0.048 0.000 0.873 46 N CB 0.967 39.473 38.487 0.032 0.000 1.206 46 N HN 0.757 nan 8.380 nan 0.000 0.486 47 G N 1.621 110.397 108.800 -0.039 0.000 2.246 47 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.273 47 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.273 47 G C 0.361 175.181 174.900 -0.134 0.000 1.055 47 G CA 0.066 45.120 45.100 -0.077 0.000 0.851 47 G HN 0.832 nan 8.290 nan 0.000 0.500 48 G N -0.740 107.797 108.800 -0.438 0.000 2.448 48 G HA2 0.646 4.603 3.960 -0.004 0.000 0.285 48 G HA3 0.646 4.603 3.960 -0.004 0.000 0.285 48 G C -0.147 174.117 174.900 -1.061 0.000 1.176 48 G CA -0.467 44.201 45.100 -0.720 0.000 0.852 48 G HN 0.475 nan 8.290 nan 0.000 0.530 49 K N 0.250 120.389 120.400 -0.436 0.000 2.502 49 K HA 0.518 4.836 4.320 -0.004 0.000 0.257 49 K C -1.334 175.447 176.600 0.302 0.000 0.938 49 K CA -0.663 55.535 56.287 -0.148 0.000 0.819 49 K CB 2.875 35.288 32.500 -0.144 0.000 1.333 49 K HN 0.344 nan 8.250 nan 0.000 0.434 50 I N 1.887 122.663 120.570 0.343 0.000 2.582 50 I HA 0.564 4.731 4.170 -0.004 0.000 0.292 50 I C -1.330 175.088 176.117 0.501 0.000 1.066 50 I CA -0.598 60.905 61.300 0.338 0.000 1.053 50 I CB 1.437 39.498 38.000 0.101 0.000 1.241 50 I HN 0.765 nan 8.210 nan 0.000 0.421 51 W N 4.898 126.309 121.300 0.186 0.000 3.025 51 W HA 0.876 5.533 4.660 -0.003 0.000 0.343 51 W C -1.722 174.883 176.519 0.143 0.000 1.246 51 W CA -1.042 56.413 57.345 0.184 0.000 1.178 51 W CB 0.841 30.340 29.460 0.065 0.000 1.463 51 W HN 0.531 nan 8.180 nan 0.000 0.578 52 A N 1.787 124.623 122.820 0.027 0.000 2.325 52 A HA 0.925 5.243 4.320 -0.004 0.000 0.333 52 A C -0.776 176.793 177.584 -0.025 0.000 1.155 52 A CA -1.119 50.666 52.037 -0.420 0.000 0.814 52 A CB 1.065 19.434 19.000 -1.052 0.000 1.206 52 A HN 0.686 nan 8.150 nan 0.000 0.482 53 R N 0.258 120.765 120.500 0.011 0.000 2.670 53 R HA 0.633 4.971 4.340 -0.004 0.000 0.289 53 R C -0.625 175.805 176.300 0.216 0.000 0.965 53 R CA -0.415 55.783 56.100 0.163 0.000 0.899 53 R CB 2.219 32.638 30.300 0.199 0.000 1.173 53 R HN 0.865 nan 8.270 nan 0.000 0.456 54 T N -1.720 112.922 114.554 0.147 0.000 2.932 54 T HA 0.262 4.609 4.350 -0.004 0.000 0.289 54 T C -0.457 174.265 174.700 0.036 0.000 1.039 54 T CA -0.912 61.284 62.100 0.159 0.000 1.024 54 T CB 1.282 70.173 68.868 0.038 0.000 1.090 54 T HN 0.633 nan 8.240 nan 0.000 0.496 55 D N 0.011 120.442 120.400 0.053 0.000 2.803 55 D HA -0.136 4.501 4.640 -0.004 0.000 0.233 55 D C -0.273 175.771 176.300 -0.427 0.000 1.182 55 D CA 0.325 54.249 54.000 -0.127 0.000 0.726 55 D CB -1.836 38.944 40.800 -0.033 0.000 0.987 55 D HN 0.706 nan 8.370 nan 0.000 0.412 56 c N 0.674 118.661 118.600 -1.021 0.000 2.365 56 c HA 0.654 5.222 4.570 -0.004 0.000 0.349 56 c C 0.248 173.413 174.090 -1.542 0.000 1.191 56 c CA -0.612 54.892 56.329 -1.375 0.000 2.114 56 c CB 0.685 41.995 42.510 -2.000 0.000 2.367 56 c HN 0.325 nan 8.230 nan 0.000 0.530 57 Y N 0.514 120.182 120.300 -1.052 0.000 2.354 57 Y HA 0.626 5.174 4.550 -0.004 0.000 0.330 57 Y C -0.453 174.948 175.900 -0.831 0.000 1.011 57 Y CA -0.419 57.280 58.100 -0.669 0.000 1.099 57 Y CB 1.018 39.248 38.460 -0.384 0.000 1.179 57 Y HN 0.531 nan 8.280 nan 0.000 0.442 58 F N 1.935 121.840 119.950 -0.074 0.000 2.576 58 F HA 0.394 4.918 4.527 -0.004 0.000 0.313 58 F C -0.037 175.762 175.800 -0.001 0.000 1.078 58 F CA -1.310 56.656 58.000 -0.056 0.000 0.921 58 F CB 1.571 40.516 39.000 -0.091 0.000 1.232 58 F HN 0.496 nan 8.300 nan 0.000 0.459 59 D N -0.394 120.126 120.400 0.199 0.000 2.478 59 D HA 0.139 4.777 4.640 -0.004 0.000 0.274 59 D C 0.503 176.863 176.300 0.100 0.000 1.234 59 D CA -0.357 53.712 54.000 0.115 0.000 1.069 59 D CB 0.444 41.288 40.800 0.073 0.000 1.113 59 D HN 0.382 nan 8.370 nan 0.000 0.571 60 D N -0.991 119.446 120.400 0.062 0.000 2.218 60 D HA -0.145 4.492 4.640 -0.004 0.000 0.204 60 D C 1.680 177.996 176.300 0.026 0.000 0.976 60 D CA 1.611 55.636 54.000 0.040 0.000 0.853 60 D CB -0.339 40.478 40.800 0.028 0.000 0.939 60 D HN 0.469 nan 8.370 nan 0.000 0.481 61 S N -0.791 114.927 115.700 0.030 0.000 2.558 61 S HA 0.264 4.731 4.470 -0.004 0.000 0.217 61 S C 1.649 176.250 174.600 0.001 0.000 0.975 61 S CA 0.551 58.760 58.200 0.014 0.000 0.912 61 S CB 0.333 63.544 63.200 0.018 0.000 0.776 61 S HN 0.306 nan 8.310 nan 0.000 0.526 62 G N 0.179 108.986 108.800 0.012 0.000 2.132 62 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.228 62 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.228 62 G C -0.069 174.842 174.900 0.019 0.000 1.000 62 G CA 0.040 45.098 45.100 -0.069 0.000 0.693 62 G HN 0.637 nan 8.290 nan 0.000 0.515 63 S N -0.694 115.108 115.700 0.171 0.000 2.503 63 S HA 0.934 5.401 4.470 -0.004 0.000 0.301 63 S C 0.723 175.499 174.600 0.293 0.000 1.087 63 S CA 0.395 58.731 58.200 0.226 0.000 1.042 63 S CB 2.208 65.469 63.200 0.103 0.000 1.043 63 S HN 1.741 nan 8.310 nan 0.000 0.489 64 G N 1.392 110.330 108.800 0.230 0.000 2.586 64 G HA2 0.505 4.463 3.960 -0.004 0.000 0.105 64 G HA3 0.505 4.463 3.960 -0.004 0.000 0.105 64 G C -1.729 173.068 174.900 -0.172 0.000 1.129 64 G CA -0.217 44.844 45.100 -0.066 0.000 1.127 64 G HN 0.764 nan 8.290 nan 0.000 0.532 65 I N -0.902 119.405 120.570 -0.438 0.000 2.882 65 I HA 0.582 4.750 4.170 -0.004 0.000 0.298 65 I C -1.527 174.333 176.117 -0.428 0.000 1.462 65 I CA -0.733 60.389 61.300 -0.298 0.000 1.000 65 I CB 1.895 39.800 38.000 -0.158 0.000 1.340 65 I HN 0.745 nan 8.210 nan 0.000 0.462 66 c N 4.457 122.906 118.600 -0.251 0.000 2.802 66 c HA 0.436 5.004 4.570 -0.004 0.000 0.307 66 c C 1.189 175.222 174.090 -0.095 0.000 1.222 66 c CA -0.742 55.447 56.329 -0.232 0.000 1.580 66 c CB 2.117 44.537 42.510 -0.149 0.000 2.119 66 c HN 0.834 nan 8.230 nan 0.000 0.479 67 K N 0.345 120.702 120.400 -0.072 0.000 2.217 67 K HA -0.004 4.313 4.320 -0.004 0.000 0.202 67 K C 0.737 177.334 176.600 -0.004 0.000 1.051 67 K CA 1.155 57.423 56.287 -0.031 0.000 0.952 67 K CB 0.043 32.529 32.500 -0.024 0.000 0.736 67 K HN 0.905 nan 8.250 nan 0.000 0.453 68 T N -3.988 110.576 114.554 0.018 0.000 2.912 68 T HA 0.490 4.837 4.350 -0.004 0.000 0.299 68 T C 0.635 175.407 174.700 0.120 0.000 1.052 68 T CA -0.213 61.918 62.100 0.052 0.000 0.996 68 T CB 2.003 70.901 68.868 0.051 0.000 1.070 68 T HN 0.256 nan 8.240 nan 0.000 0.465 69 G N 1.819 110.707 108.800 0.146 0.000 2.155 69 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.257 69 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.257 69 G C -0.116 175.019 174.900 0.391 0.000 0.983 69 G CA 0.279 45.567 45.100 0.313 0.000 0.676 69 G HN 1.201 nan 8.290 nan 0.000 0.528 70 D N 0.250 120.773 120.400 0.205 0.000 2.533 70 D HA 0.302 4.940 4.640 -0.004 0.000 0.236 70 D C 1.268 177.703 176.300 0.225 0.000 1.137 70 D CA 0.802 54.911 54.000 0.182 0.000 0.867 70 D CB 0.096 40.941 40.800 0.075 0.000 1.170 70 D HN 0.785 nan 8.370 nan 0.000 0.474 71 c N 3.026 121.784 118.600 0.263 0.000 2.566 71 c HA 0.805 5.373 4.570 -0.004 0.000 0.300 71 c C 1.194 175.378 174.090 0.157 0.000 1.147 71 c CA -0.278 56.201 56.329 0.251 0.000 1.644 71 c CB -0.499 42.232 42.510 0.368 0.000 1.691 71 c HN 0.816 nan 8.230 nan 0.000 0.440 72 G N 1.448 110.314 108.800 0.110 0.000 2.225 72 G HA2 0.213 4.171 3.960 -0.004 0.000 0.267 72 G HA3 0.213 4.171 3.960 -0.004 0.000 0.267 72 G C 1.160 176.113 174.900 0.087 0.000 1.024 72 G CA 0.651 45.797 45.100 0.077 0.000 0.784 72 G HN 2.681 nan 8.290 nan 0.000 0.507 73 G N -1.829 107.038 108.800 0.112 0.000 2.203 73 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.263 73 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.263 73 G C 0.335 175.383 174.900 0.248 0.000 1.012 73 G CA 0.812 45.998 45.100 0.142 0.000 0.749 73 G HN 1.417 nan 8.290 nan 0.000 0.512 74 L N -0.755 120.594 121.223 0.211 0.000 2.325 74 L HA 0.555 4.892 4.340 -0.004 0.000 0.278 74 L C 1.591 178.393 176.870 -0.113 0.000 1.023 74 L CA -1.171 53.722 54.840 0.088 0.000 0.811 74 L CB 1.374 43.446 42.059 0.022 0.000 1.249 74 L HN 0.084 nan 8.230 nan 0.000 0.431 75 L N 2.393 123.245 121.223 -0.619 0.000 2.044 75 L HA 0.034 4.372 4.340 -0.004 0.000 0.205 75 L C 1.151 177.772 176.870 -0.415 0.000 1.075 75 L CA 1.569 55.749 54.840 -1.101 0.000 0.747 75 L CB -0.200 41.177 42.059 -1.138 0.000 0.903 75 L HN 0.470 nan 8.230 nan 0.000 0.435 76 R N 0.360 120.709 120.500 -0.253 0.000 2.408 76 R HA 0.233 4.570 4.340 -0.004 0.000 0.308 76 R C -0.465 175.804 176.300 -0.051 0.000 1.210 76 R CA -0.566 55.463 56.100 -0.118 0.000 1.115 76 R CB -0.281 29.969 30.300 -0.083 0.000 1.127 76 R HN 0.257 nan 8.270 nan 0.000 0.523 77 c N 2.752 121.337 118.600 -0.025 0.000 2.611 77 c HA 0.025 4.592 4.570 -0.004 0.000 0.416 77 c C 1.436 175.555 174.090 0.048 0.000 1.366 77 c CA 0.059 56.415 56.329 0.045 0.000 1.761 77 c CB -0.031 42.525 42.510 0.078 0.000 2.619 77 c HN 0.741 nan 8.230 nan 0.000 0.606 78 K N 1.054 121.482 120.400 0.047 0.000 2.425 78 K HA 0.206 4.524 4.320 -0.004 0.000 0.201 78 K C 0.721 177.297 176.600 -0.040 0.000 1.128 78 K CA 0.376 56.664 56.287 0.002 0.000 1.000 78 K CB 0.257 32.750 32.500 -0.011 0.000 0.961 78 K HN 0.519 nan 8.250 nan 0.000 0.555 79 R N -0.501 120.003 120.500 0.007 0.000 2.905 79 R HA 0.388 4.726 4.340 -0.004 0.000 0.260 79 R C -0.556 175.783 176.300 0.065 0.000 1.086 79 R CA -0.874 55.169 56.100 -0.097 0.000 0.978 79 R CB 0.232 30.502 30.300 -0.050 0.000 1.215 79 R HN -0.150 nan 8.270 nan 0.000 0.480 80 F N 0.085 120.052 119.950 0.029 0.000 2.444 80 F HA 0.328 4.852 4.527 -0.005 0.000 0.331 80 F C 1.633 177.326 175.800 -0.179 0.000 1.167 80 F CA 0.080 57.961 58.000 -0.198 0.000 1.262 80 F CB 0.146 38.951 39.000 -0.325 0.000 1.196 80 F HN 0.526 nan 8.300 nan 0.000 0.583 81 G N 0.657 109.259 108.800 -0.329 0.000 2.476 81 G HA2 0.382 4.339 3.960 -0.004 0.000 0.286 81 G HA3 0.382 4.339 3.960 -0.004 0.000 0.286 81 G C -0.669 174.149 174.900 -0.137 0.000 1.177 81 G CA -0.927 44.132 45.100 -0.068 0.000 0.870 81 G HN 0.628 nan 8.290 nan 0.000 0.528 82 R N 1.453 121.952 120.500 -0.002 0.000 2.401 82 R HA 0.225 4.563 4.340 -0.004 0.000 0.299 82 R C -2.214 174.054 176.300 -0.054 0.000 1.064 82 R CA -1.022 55.063 56.100 -0.026 0.000 1.000 82 R CB 0.449 30.756 30.300 0.013 0.000 0.973 82 R HN 0.212 nan 8.270 nan 0.000 0.438 83 P HA 0.027 nan 4.420 nan 0.000 0.269 83 P C -2.496 174.787 177.300 -0.029 0.000 1.217 83 P CA -0.828 62.228 63.100 -0.074 0.000 0.783 83 P CB 0.304 31.955 31.700 -0.081 0.000 0.898 84 P HA 0.141 nan 4.420 nan 0.000 0.280 84 P C -1.047 176.253 177.300 -0.000 0.000 1.244 84 P CA 0.013 63.122 63.100 0.015 0.000 0.784 84 P CB 0.523 32.277 31.700 0.089 0.000 0.913 85 T N -1.415 113.112 114.554 -0.045 0.000 3.143 85 T HA 0.294 4.642 4.350 -0.004 0.000 0.312 85 T C -0.195 174.469 174.700 -0.061 0.000 0.986 85 T CA -0.617 61.444 62.100 -0.065 0.000 1.024 85 T CB 0.049 68.772 68.868 -0.240 0.000 1.030 85 T HN 0.188 nan 8.240 nan 0.000 0.448 86 T N 4.673 119.195 114.554 -0.053 0.000 2.916 86 T HA 0.431 4.778 4.350 -0.004 0.000 0.303 86 T C 0.069 174.801 174.700 0.055 0.000 1.025 86 T CA -0.337 61.752 62.100 -0.019 0.000 1.142 86 T CB 0.066 68.833 68.868 -0.168 0.000 0.947 86 T HN 0.539 nan 8.240 nan 0.000 0.544 87 L N 2.370 123.620 121.223 0.045 0.000 2.333 87 L HA 0.645 4.983 4.340 -0.004 0.000 0.280 87 L C 0.221 177.130 176.870 0.064 0.000 1.004 87 L CA -1.202 53.654 54.840 0.027 0.000 0.820 87 L CB 1.550 43.533 42.059 -0.127 0.000 1.247 87 L HN 0.673 nan 8.230 nan 0.000 0.416 88 A N 3.563 126.408 122.820 0.041 0.000 2.269 88 A HA 0.602 4.919 4.320 -0.004 0.000 0.302 88 A C -0.358 177.228 177.584 0.003 0.000 1.266 88 A CA -0.374 51.602 52.037 -0.102 0.000 0.894 88 A CB 0.281 18.945 19.000 -0.560 0.000 1.147 88 A HN 0.765 nan 8.150 nan 0.000 0.537 89 E N 1.273 121.592 120.200 0.198 0.000 2.238 89 E HA 0.689 5.036 4.350 -0.004 0.000 0.267 89 E C -1.361 175.450 176.600 0.352 0.000 0.887 89 E CA -0.444 55.993 56.400 0.061 0.000 0.769 89 E CB 2.160 31.827 29.700 -0.055 0.000 1.187 89 E HN 0.645 nan 8.360 nan 0.000 0.416 90 F N -1.719 118.331 119.950 0.166 0.000 2.678 90 F HA 0.639 5.164 4.527 -0.003 0.000 0.308 90 F C -0.953 174.942 175.800 0.158 0.000 1.118 90 F CA -0.939 57.184 58.000 0.205 0.000 0.959 90 F CB 1.583 40.759 39.000 0.293 0.000 1.305 90 F HN 0.132 nan 8.300 nan 0.000 0.443 91 S N 2.709 118.629 115.700 0.367 0.000 2.647 91 S HA 0.741 5.208 4.470 -0.004 0.000 0.300 91 S C -0.983 173.830 174.600 0.355 0.000 1.129 91 S CA -0.674 57.698 58.200 0.287 0.000 1.029 91 S CB 1.226 64.551 63.200 0.207 0.000 1.007 91 S HN 0.628 nan 8.310 nan 0.000 0.484 92 L N 2.784 124.199 121.223 0.320 0.000 2.331 92 L HA 0.574 4.911 4.340 -0.004 0.000 0.275 92 L C 0.175 177.150 176.870 0.176 0.000 1.022 92 L CA -1.035 53.966 54.840 0.268 0.000 0.812 92 L CB 0.586 42.826 42.059 0.302 0.000 1.257 92 L HN 0.670 nan 8.230 nan 0.000 0.435 93 N N 2.021 120.802 118.700 0.134 0.000 2.696 93 N HA -0.164 4.574 4.740 -0.004 0.000 0.256 93 N C -0.763 174.779 175.510 0.054 0.000 1.031 93 N CA 0.535 53.632 53.050 0.079 0.000 0.730 93 N CB -0.598 37.922 38.487 0.054 0.000 0.894 93 N HN 0.604 nan 8.380 nan 0.000 0.544 94 Q N 0.579 120.462 119.800 0.138 0.000 2.430 94 Q HA 0.189 4.526 4.340 -0.004 0.000 0.245 94 Q C -0.015 176.125 176.000 0.233 0.000 1.021 94 Q CA -0.525 55.351 55.803 0.122 0.000 0.867 94 Q CB 0.157 29.085 28.738 0.317 0.000 1.210 94 Q HN 0.333 nan 8.270 nan 0.000 0.487 95 Y N 0.899 121.274 120.300 0.126 0.000 3.168 95 Y HA -0.299 4.249 4.550 -0.004 0.000 0.207 95 Y C 1.331 177.287 175.900 0.093 0.000 1.280 95 Y CA 1.226 59.386 58.100 0.100 0.000 1.235 95 Y CB -1.976 36.544 38.460 0.100 0.000 1.370 95 Y HN 0.938 nan 8.280 nan 0.000 0.537 96 G N -1.651 107.238 108.800 0.147 0.000 2.199 96 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.254 96 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.254 96 G C 0.309 175.245 174.900 0.060 0.000 0.982 96 G CA 0.431 45.588 45.100 0.095 0.000 0.632 96 G HN 0.313 nan 8.290 nan 0.000 0.529 97 K N 0.250 120.695 120.400 0.075 0.000 2.400 97 K HA 0.627 4.944 4.320 -0.004 0.000 0.246 97 K C -1.335 175.183 176.600 -0.138 0.000 0.995 97 K CA -0.820 55.419 56.287 -0.080 0.000 0.840 97 K CB 1.622 34.005 32.500 -0.195 0.000 1.293 97 K HN 0.065 nan 8.250 nan 0.000 0.445 98 D N 0.450 120.692 120.400 -0.263 0.000 2.198 98 D HA 0.399 5.037 4.640 -0.004 0.000 0.247 98 D C -0.959 175.079 176.300 -0.437 0.000 1.010 98 D CA -0.056 53.869 54.000 -0.124 0.000 0.880 98 D CB 0.799 41.649 40.800 0.083 0.000 1.209 98 D HN 0.213 nan 8.370 nan 0.000 0.451 99 Y N 0.866 121.249 120.300 0.139 0.000 2.346 99 Y HA 0.454 5.002 4.550 -0.004 0.000 0.332 99 Y C 0.094 176.066 175.900 0.120 0.000 0.985 99 Y CA -0.994 57.173 58.100 0.112 0.000 1.112 99 Y CB 1.287 39.813 38.460 0.110 0.000 1.170 99 Y HN 0.222 nan 8.280 nan 0.000 0.447 100 I N 0.220 120.888 120.570 0.164 0.000 2.828 100 I HA 0.967 5.134 4.170 -0.004 0.000 0.302 100 I C -1.516 174.711 176.117 0.184 0.000 1.101 100 I CA -0.847 60.523 61.300 0.117 0.000 1.031 100 I CB 2.789 40.519 38.000 -0.451 0.000 1.231 100 I HN 0.638 nan 8.210 nan 0.000 0.427 101 D N 3.104 123.707 120.400 0.338 0.000 2.710 101 D HA 0.561 5.199 4.640 -0.004 0.000 0.276 101 D C -1.445 175.119 176.300 0.441 0.000 1.267 101 D CA -0.622 53.596 54.000 0.364 0.000 0.772 101 D CB 1.551 42.626 40.800 0.458 0.000 1.299 101 D HN 0.630 nan 8.370 nan 0.000 0.421 102 I N 0.321 121.119 120.570 0.380 0.000 2.530 102 I HA 0.574 4.741 4.170 -0.004 0.000 0.297 102 I C -0.718 175.585 176.117 0.309 0.000 1.011 102 I CA -0.793 60.699 61.300 0.319 0.000 1.107 102 I CB 1.980 40.155 38.000 0.292 0.000 1.285 102 I HN 0.431 nan 8.210 nan 0.000 0.436 103 S N 3.578 119.400 115.700 0.203 0.000 2.538 103 S HA 0.445 4.913 4.470 -0.004 0.000 0.288 103 S C -0.256 174.398 174.600 0.090 0.000 1.108 103 S CA -0.615 57.682 58.200 0.162 0.000 0.971 103 S CB 1.167 64.364 63.200 -0.005 0.000 1.041 103 S HN 0.703 nan 8.310 nan 0.000 0.483 104 N N 3.364 122.103 118.700 0.064 0.000 2.204 104 N HA 0.316 5.054 4.740 -0.004 0.000 0.219 104 N C 1.063 176.413 175.510 -0.266 0.000 1.151 104 N CA 0.025 53.031 53.050 -0.074 0.000 0.867 104 N CB 0.190 38.628 38.487 -0.082 0.000 1.043 104 N HN 0.579 nan 8.380 nan 0.000 0.516 105 I N 0.625 121.115 120.570 -0.134 0.000 2.454 105 I HA -0.194 3.973 4.170 -0.004 0.000 0.254 105 I C 1.269 177.287 176.117 -0.166 0.000 1.156 105 I CA 1.163 62.384 61.300 -0.131 0.000 1.433 105 I CB 0.122 38.069 38.000 -0.089 0.000 1.082 105 I HN 0.045 nan 8.210 nan 0.000 0.432 106 K N 1.343 121.636 120.400 -0.178 0.000 2.576 106 K HA 0.348 4.665 4.320 -0.004 0.000 0.209 106 K C 0.404 176.925 176.600 -0.133 0.000 1.049 106 K CA 0.291 56.478 56.287 -0.166 0.000 1.140 106 K CB 0.336 32.708 32.500 -0.213 0.000 0.871 106 K HN 0.349 nan 8.250 nan 0.000 0.479 107 G N 1.480 110.177 108.800 -0.172 0.000 2.698 107 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.225 107 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.225 107 G C -1.210 173.782 174.900 0.154 0.000 1.345 107 G CA -0.716 44.362 45.100 -0.036 0.000 0.871 107 G HN 0.201 nan 8.290 nan 0.000 0.540 108 F N 1.176 121.229 119.950 0.171 0.000 2.561 108 F HA 0.646 5.170 4.527 -0.004 0.000 0.313 108 F C 0.738 176.648 175.800 0.182 0.000 1.126 108 F CA -0.107 58.019 58.000 0.210 0.000 0.918 108 F CB 1.477 40.690 39.000 0.355 0.000 1.199 108 F HN 0.754 nan 8.300 nan 0.000 0.444 109 N N 2.540 121.082 118.700 -0.264 0.000 2.486 109 N HA 0.312 5.050 4.740 -0.004 0.000 0.242 109 N C -1.378 173.977 175.510 -0.259 0.000 1.083 109 N CA -0.146 52.845 53.050 -0.098 0.000 0.844 109 N CB 1.210 39.687 38.487 -0.017 0.000 1.527 109 N HN 0.227 nan 8.380 nan 0.000 0.462 110 V N 2.345 121.920 119.914 -0.565 0.000 2.709 110 V HA 0.494 4.611 4.120 -0.004 0.000 0.308 110 V C -2.470 173.381 176.094 -0.405 0.000 1.062 110 V CA -1.870 60.268 62.300 -0.269 0.000 0.901 110 V CB 2.253 34.038 31.823 -0.065 0.000 1.003 110 V HN 0.094 nan 8.190 nan 0.000 0.425 111 P HA 0.257 nan 4.420 nan 0.000 0.271 111 P C -0.846 176.605 177.300 0.251 0.000 1.218 111 P CA -0.148 63.133 63.100 0.301 0.000 0.780 111 P CB 1.075 33.017 31.700 0.402 0.000 0.901 112 M N 1.995 121.747 119.600 0.254 0.000 2.465 112 M HA 0.421 4.899 4.480 -0.004 0.000 0.284 112 M C -2.137 174.265 176.300 0.171 0.000 1.212 112 M CA -0.738 54.684 55.300 0.204 0.000 0.910 112 M CB 2.759 35.490 32.600 0.220 0.000 1.725 112 M HN 0.231 nan 8.290 nan 0.000 0.477 113 N N 2.396 121.164 118.700 0.113 0.000 2.284 113 N HA 0.636 5.374 4.740 -0.004 0.000 0.300 113 N C -2.245 173.381 175.510 0.193 0.000 1.047 113 N CA -0.437 52.697 53.050 0.139 0.000 0.821 113 N CB 1.595 40.137 38.487 0.092 0.000 1.337 113 N HN 0.575 nan 8.380 nan 0.000 0.482 114 F N 3.180 123.155 119.950 0.041 0.000 2.513 114 F HA 0.564 5.088 4.527 -0.005 0.000 0.358 114 F C -1.232 174.604 175.800 0.059 0.000 1.118 114 F CA -0.841 57.185 58.000 0.044 0.000 1.037 114 F CB 0.402 39.447 39.000 0.076 0.000 1.276 114 F HN 0.363 nan 8.300 nan 0.000 0.446 115 S N 6.799 122.615 115.700 0.195 0.000 2.568 115 S HA 0.668 5.135 4.470 -0.004 0.000 0.293 115 S C -2.858 171.773 174.600 0.052 0.000 1.089 115 S CA -1.346 56.872 58.200 0.030 0.000 0.945 115 S CB 2.809 66.023 63.200 0.024 0.000 1.077 115 S HN 0.409 nan 8.310 nan 0.000 0.485 116 P HA 0.237 nan 4.420 nan 0.000 0.277 116 P C 0.157 177.322 177.300 -0.225 0.000 1.240 116 P CA -0.323 62.632 63.100 -0.243 0.000 0.798 116 P CB 0.668 32.196 31.700 -0.287 0.000 0.979 117 T N -3.170 111.196 114.554 -0.313 0.000 3.054 117 T HA 0.147 4.495 4.350 -0.004 0.000 0.255 117 T C 0.715 175.287 174.700 -0.213 0.000 1.035 117 T CA 0.028 62.002 62.100 -0.211 0.000 0.941 117 T CB -0.649 68.103 68.868 -0.192 0.000 1.026 117 T HN 0.538 nan 8.240 nan 0.000 0.533 118 T N -0.132 114.257 114.554 -0.274 0.000 2.940 118 T HA 0.679 5.026 4.350 -0.004 0.000 0.288 118 T C -0.145 174.442 174.700 -0.188 0.000 1.045 118 T CA -1.264 60.701 62.100 -0.225 0.000 1.018 118 T CB 1.864 70.573 68.868 -0.266 0.000 1.151 118 T HN 0.233 nan 8.240 nan 0.000 0.529 119 R N -0.448 119.966 120.500 -0.144 0.000 2.649 119 R HA 0.570 4.907 4.340 -0.004 0.000 0.270 119 R C 1.288 177.520 176.300 -0.113 0.000 1.105 119 R CA 0.051 56.084 56.100 -0.113 0.000 1.193 119 R CB -0.015 30.234 30.300 -0.086 0.000 1.120 119 R HN 1.155 nan 8.270 nan 0.000 0.561 120 G N -1.016 107.731 108.800 -0.089 0.000 2.231 120 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.206 120 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.206 120 G C -0.062 174.794 174.900 -0.074 0.000 0.996 120 G CA -0.242 44.810 45.100 -0.080 0.000 0.645 120 G HN 0.927 nan 8.290 nan 0.000 0.498 121 c N -1.323 117.230 118.600 -0.079 0.000 3.259 121 c HA 0.928 5.496 4.570 -0.004 0.000 0.344 121 c C -0.239 173.814 174.090 -0.061 0.000 1.401 121 c CA -0.616 55.674 56.329 -0.065 0.000 1.219 121 c CB 1.053 43.522 42.510 -0.069 0.000 1.521 121 c HN 1.230 nan 8.230 nan 0.000 0.455 122 R N 1.394 121.865 120.500 -0.048 0.000 2.782 122 R HA 0.875 5.213 4.340 -0.004 0.000 0.258 122 R C 0.179 176.450 176.300 -0.048 0.000 1.055 122 R CA 0.213 56.289 56.100 -0.041 0.000 1.065 122 R CB -0.066 30.219 30.300 -0.025 0.000 1.172 122 R HN 1.502 nan 8.270 nan 0.000 0.510 123 G N -0.585 108.194 108.800 -0.036 0.000 2.535 123 G HA2 0.556 4.514 3.960 -0.004 0.000 0.303 123 G HA3 0.556 4.514 3.960 -0.004 0.000 0.303 123 G C -0.791 174.107 174.900 -0.003 0.000 1.237 123 G CA -0.419 44.658 45.100 -0.038 0.000 0.986 123 G HN 0.701 nan 8.290 nan 0.000 0.494 124 V N -2.417 117.516 119.914 0.031 0.000 2.914 124 V HA 0.931 5.049 4.120 -0.004 0.000 0.314 124 V C -0.429 175.747 176.094 0.136 0.000 1.084 124 V CA -1.291 61.059 62.300 0.083 0.000 0.963 124 V CB 1.892 33.782 31.823 0.111 0.000 1.025 124 V HN 0.996 nan 8.190 nan 0.000 0.432 125 R N 1.372 121.950 120.500 0.130 0.000 2.643 125 R HA 0.729 5.067 4.340 -0.004 0.000 0.269 125 R C -2.018 174.377 176.300 0.159 0.000 1.037 125 R CA -0.355 55.834 56.100 0.148 0.000 0.894 125 R CB 2.038 32.405 30.300 0.113 0.000 1.238 125 R HN 1.075 nan 8.270 nan 0.000 0.459 126 c N 3.831 122.555 118.600 0.207 0.000 2.949 126 c HA 0.719 5.287 4.570 -0.004 0.000 0.306 126 c C 0.153 174.429 174.090 0.310 0.000 1.045 126 c CA 0.068 56.543 56.329 0.243 0.000 1.414 126 c CB 0.229 42.931 42.510 0.321 0.000 1.854 126 c HN 0.859 nan 8.230 nan 0.000 0.487 127 A N 3.443 126.394 122.820 0.219 0.000 2.571 127 A HA 0.726 5.043 4.320 -0.004 0.000 0.274 127 A C 1.014 178.703 177.584 0.175 0.000 1.196 127 A CA 0.611 52.786 52.037 0.230 0.000 0.957 127 A CB -0.110 18.988 19.000 0.164 0.000 1.150 127 A HN 1.300 nan 8.150 nan 0.000 0.539 128 A N 0.025 122.900 122.820 0.091 0.000 2.346 128 A HA 0.408 4.725 4.320 -0.004 0.000 0.252 128 A C 0.138 177.705 177.584 -0.028 0.000 1.089 128 A CA 0.042 52.080 52.037 0.001 0.000 0.797 128 A CB 0.067 19.017 19.000 -0.083 0.000 1.047 128 A HN 0.189 nan 8.150 nan 0.000 0.494 129 D N 1.193 121.582 120.400 -0.018 0.000 2.688 129 D HA 0.194 4.832 4.640 -0.004 0.000 0.228 129 D C 0.947 177.199 176.300 -0.080 0.000 1.116 129 D CA 0.052 54.059 54.000 0.011 0.000 1.023 129 D CB -0.688 40.145 40.800 0.055 0.000 1.100 129 D HN 0.421 nan 8.370 nan 0.000 0.487 130 I N 0.566 120.923 120.570 -0.354 0.000 2.286 130 I HA -0.256 3.911 4.170 -0.004 0.000 0.248 130 I C 2.092 178.186 176.117 -0.039 0.000 1.115 130 I CA 0.509 61.578 61.300 -0.385 0.000 1.392 130 I CB 0.146 37.498 38.000 -1.080 0.000 1.065 130 I HN 0.201 nan 8.210 nan 0.000 0.418 131 V N 0.871 120.826 119.914 0.069 0.000 2.358 131 V HA -0.197 3.921 4.120 -0.004 0.000 0.246 131 V C 2.595 178.744 176.094 0.092 0.000 1.047 131 V CA 2.141 64.543 62.300 0.170 0.000 1.035 131 V CB -1.358 30.616 31.823 0.252 0.000 0.658 131 V HN 0.556 nan 8.190 nan 0.000 0.452 132 G N -0.826 108.024 108.800 0.083 0.000 2.422 132 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.218 132 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.218 132 G C 1.402 176.323 174.900 0.036 0.000 1.146 132 G CA 0.475 45.608 45.100 0.056 0.000 0.769 132 G HN 0.494 nan 8.290 nan 0.000 0.547 133 Q N -0.557 119.279 119.800 0.060 0.000 2.360 133 Q HA 0.091 4.429 4.340 -0.004 0.000 0.202 133 Q C 1.050 177.016 176.000 -0.055 0.000 0.915 133 Q CA -0.353 55.493 55.803 0.071 0.000 0.943 133 Q CB -0.499 28.347 28.738 0.180 0.000 1.064 133 Q HN 0.389 nan 8.270 nan 0.000 0.511 134 c N 3.649 122.187 118.600 -0.103 0.000 2.465 134 c HA 0.030 4.597 4.570 -0.004 0.000 0.402 134 c C -1.890 171.912 174.090 -0.480 0.000 1.448 134 c CA -1.055 55.029 56.329 -0.408 0.000 1.589 134 c CB -0.139 42.287 42.510 -0.141 0.000 2.535 134 c HN 0.194 nan 8.230 nan 0.000 0.600 135 P HA 0.149 nan 4.420 nan 0.000 0.268 135 P C 0.335 177.524 177.300 -0.184 0.000 1.205 135 P CA 0.572 63.446 63.100 -0.378 0.000 0.771 135 P CB 0.541 32.057 31.700 -0.306 0.000 0.858 136 A N 4.476 127.238 122.820 -0.096 0.000 1.903 136 A HA -0.287 4.031 4.320 -0.004 0.000 0.219 136 A C 1.762 179.325 177.584 -0.034 0.000 1.191 136 A CA 1.853 53.859 52.037 -0.051 0.000 0.638 136 A CB -1.036 17.953 19.000 -0.020 0.000 0.823 136 A HN 0.560 nan 8.150 nan 0.000 0.451 137 K N -0.784 119.626 120.400 0.015 0.000 2.362 137 K HA 0.113 4.430 4.320 -0.004 0.000 0.200 137 K C 1.304 177.835 176.600 -0.115 0.000 1.046 137 K CA 0.760 57.062 56.287 0.025 0.000 0.952 137 K CB -0.162 32.474 32.500 0.226 0.000 0.753 137 K HN 0.507 nan 8.250 nan 0.000 0.466 138 L N 0.467 121.603 121.223 -0.144 0.000 2.554 138 L HA 0.076 4.413 4.340 -0.004 0.000 0.225 138 L C 0.138 176.949 176.870 -0.098 0.000 1.104 138 L CA -0.040 54.693 54.840 -0.178 0.000 0.866 138 L CB 0.109 42.067 42.059 -0.169 0.000 1.047 138 L HN -0.021 nan 8.230 nan 0.000 0.468 139 K N 1.903 122.252 120.400 -0.086 0.000 2.451 139 K HA 0.225 4.542 4.320 -0.004 0.000 0.280 139 K C 0.206 176.781 176.600 -0.041 0.000 1.020 139 K CA -0.230 56.029 56.287 -0.046 0.000 1.008 139 K CB 0.837 33.311 32.500 -0.044 0.000 0.917 139 K HN 0.041 nan 8.250 nan 0.000 0.478 140 A N 5.558 128.370 122.820 -0.012 0.000 2.276 140 A HA 0.278 4.595 4.320 -0.004 0.000 0.300 140 A C -1.759 175.814 177.584 -0.018 0.000 1.235 140 A CA -1.559 50.466 52.037 -0.020 0.000 0.867 140 A CB 0.500 19.501 19.000 0.002 0.000 1.137 140 A HN 0.509 nan 8.150 nan 0.000 0.527 141 P HA -0.138 nan 4.420 nan 0.000 0.216 141 P C 1.552 178.841 177.300 -0.019 0.000 1.150 141 P CA 1.840 64.925 63.100 -0.025 0.000 0.843 141 P CB 0.288 31.970 31.700 -0.031 0.000 0.787 142 G N -1.712 107.076 108.800 -0.019 0.000 2.744 142 G HA2 0.338 4.296 3.960 -0.004 0.000 0.211 142 G HA3 0.338 4.296 3.960 -0.004 0.000 0.211 142 G C 0.533 175.428 174.900 -0.009 0.000 1.143 142 G CA 0.456 45.546 45.100 -0.016 0.000 0.788 142 G HN 0.598 nan 8.290 nan 0.000 0.534 143 G N -2.153 106.646 108.800 -0.001 0.000 2.697 143 G HA2 0.544 4.501 3.960 -0.004 0.000 0.684 143 G HA3 0.544 4.501 3.960 -0.004 0.000 0.684 143 G C 0.186 175.109 174.900 0.039 0.000 1.274 143 G CA -0.036 45.069 45.100 0.009 0.000 0.806 143 G HN 2.050 nan 8.290 nan 0.000 0.644 144 G N -1.270 107.575 108.800 0.075 0.000 2.631 144 G HA2 0.314 4.271 3.960 -0.004 0.000 0.504 144 G HA3 0.314 4.271 3.960 -0.004 0.000 0.504 144 G C 0.126 175.125 174.900 0.164 0.000 1.306 144 G CA 0.457 45.645 45.100 0.147 0.000 0.897 144 G HN 2.471 nan 8.290 nan 0.000 0.520 145 c N 1.709 120.468 118.600 0.265 0.000 2.356 145 c HA 0.644 5.212 4.570 -0.004 0.000 0.324 145 c C 0.302 174.583 174.090 0.318 0.000 1.167 145 c CA -1.295 55.194 56.329 0.266 0.000 1.420 145 c CB -0.739 41.976 42.510 0.342 0.000 2.036 145 c HN 0.700 nan 8.230 nan 0.000 0.435 146 N N 3.680 122.479 118.700 0.165 0.000 2.482 146 N HA 0.161 4.898 4.740 -0.004 0.000 0.260 146 N C -0.108 175.500 175.510 0.164 0.000 1.236 146 N CA 0.326 53.432 53.050 0.093 0.000 0.938 146 N CB 0.909 39.369 38.487 -0.045 0.000 1.128 146 N HN 0.772 nan 8.380 nan 0.000 0.448 147 D N -0.662 119.748 120.400 0.017 0.000 2.354 147 D HA 0.153 4.791 4.640 -0.004 0.000 0.247 147 D C 0.512 176.756 176.300 -0.092 0.000 1.138 147 D CA -0.547 53.416 54.000 -0.061 0.000 0.958 147 D CB 0.949 41.645 40.800 -0.173 0.000 1.144 147 D HN 0.401 nan 8.370 nan 0.000 0.458 148 A N 0.922 123.661 122.820 -0.136 0.000 2.015 148 A HA -0.124 4.194 4.320 -0.004 0.000 0.219 148 A C 2.322 179.827 177.584 -0.132 0.000 1.163 148 A CA 1.168 52.985 52.037 -0.367 0.000 0.646 148 A CB -0.983 17.483 19.000 -0.890 0.000 0.806 148 A HN 0.771 nan 8.150 nan 0.000 0.448 149 c N -1.022 117.595 118.600 0.027 0.000 2.432 149 c HA -0.096 4.471 4.570 -0.004 0.000 0.277 149 c C 2.854 176.974 174.090 0.050 0.000 1.249 149 c CA 2.061 58.479 56.329 0.148 0.000 1.725 149 c CB -1.447 41.136 42.510 0.122 0.000 2.028 149 c HN 0.572 nan 8.230 nan 0.000 0.477 150 T N 0.644 115.177 114.554 -0.034 0.000 2.720 150 T HA -0.153 4.195 4.350 -0.004 0.000 0.268 150 T C 1.764 176.381 174.700 -0.138 0.000 1.037 150 T CA 2.104 64.160 62.100 -0.074 0.000 1.144 150 T CB -0.290 68.525 68.868 -0.088 0.000 0.864 150 T HN 0.482 nan 8.240 nan 0.000 0.444 151 V N 0.013 119.773 119.914 -0.257 0.000 2.323 151 V HA -0.008 4.109 4.120 -0.004 0.000 0.244 151 V C 1.842 177.580 176.094 -0.593 0.000 1.041 151 V CA 1.552 63.532 62.300 -0.533 0.000 1.025 151 V CB -0.515 30.759 31.823 -0.916 0.000 0.656 151 V HN 0.423 nan 8.190 nan 0.000 0.451 152 F N -1.296 118.659 119.950 0.008 0.000 2.717 152 F HA 0.299 4.824 4.527 -0.004 0.000 0.297 152 F C 1.103 176.987 175.800 0.140 0.000 1.113 152 F CA -0.436 57.635 58.000 0.119 0.000 1.319 152 F CB -0.053 39.115 39.000 0.279 0.000 1.097 152 F HN 0.001 nan 8.300 nan 0.000 0.595 153 Q N 1.633 121.591 119.800 0.263 0.000 2.452 153 Q HA -0.184 4.153 4.340 -0.004 0.000 0.318 153 Q C 0.153 176.259 176.000 0.177 0.000 1.386 153 Q CA 1.174 57.084 55.803 0.177 0.000 0.872 153 Q CB -2.390 26.409 28.738 0.102 0.000 1.151 153 Q HN 0.528 nan 8.270 nan 0.000 0.417 154 T N -4.956 109.728 114.554 0.217 0.000 2.940 154 T HA 0.558 4.905 4.350 -0.004 0.000 0.288 154 T C 1.247 175.975 174.700 0.046 0.000 1.033 154 T CA -0.149 62.001 62.100 0.084 0.000 1.033 154 T CB 1.879 70.719 68.868 -0.045 0.000 1.079 154 T HN -0.000 nan 8.240 nan 0.000 0.496 155 S N 0.253 115.953 115.700 0.000 0.000 2.399 155 S HA -0.098 4.370 4.470 -0.004 0.000 0.231 155 S C 1.841 176.435 174.600 -0.009 0.000 1.022 155 S CA 1.372 59.575 58.200 0.006 0.000 0.983 155 S CB -0.472 62.724 63.200 -0.006 0.000 0.803 155 S HN 0.897 nan 8.310 nan 0.000 0.480 156 E N 0.528 120.668 120.200 -0.100 0.000 2.072 156 E HA -0.107 4.241 4.350 -0.004 0.000 0.191 156 E C 1.510 178.084 176.600 -0.044 0.000 0.985 156 E CA 1.345 57.661 56.400 -0.140 0.000 0.801 156 E CB -0.258 29.258 29.700 -0.308 0.000 0.750 156 E HN 0.573 nan 8.360 nan 0.000 0.452 157 Y N -0.824 119.533 120.300 0.094 0.000 2.286 157 Y HA -0.051 4.497 4.550 -0.004 0.000 0.293 157 Y C 2.424 178.394 175.900 0.117 0.000 1.124 157 Y CA 0.583 58.759 58.100 0.126 0.000 1.178 157 Y CB -0.572 37.991 38.460 0.170 0.000 1.010 157 Y HN 0.195 nan 8.280 nan 0.000 0.536 158 c N -2.257 116.484 118.600 0.236 0.000 2.594 158 c HA 0.124 4.692 4.570 -0.004 0.000 0.265 158 c C 1.301 175.460 174.090 0.115 0.000 1.351 158 c CA -0.328 56.092 56.329 0.152 0.000 1.744 158 c CB -1.475 41.103 42.510 0.113 0.000 1.890 158 c HN 0.692 nan 8.230 nan 0.000 0.551 159 c N 1.916 120.587 118.600 0.117 0.000 4.365 159 c HA -0.189 4.378 4.570 -0.004 0.000 0.299 159 c C 2.214 176.341 174.090 0.062 0.000 1.409 159 c CA 1.143 57.532 56.329 0.100 0.000 2.007 159 c CB -3.281 39.309 42.510 0.133 0.000 1.264 159 c HN 0.838 nan 8.230 nan 0.000 0.777 160 T N -1.725 112.859 114.554 0.050 0.000 2.788 160 T HA -0.200 4.147 4.350 -0.004 0.000 0.268 160 T C 1.474 176.189 174.700 0.026 0.000 1.044 160 T CA 2.416 64.537 62.100 0.034 0.000 1.139 160 T CB -0.388 68.498 68.868 0.031 0.000 0.867 160 T HN 1.045 nan 8.240 nan 0.000 0.454 161 T N -2.310 112.259 114.554 0.026 0.000 3.129 161 T HA 0.431 4.779 4.350 -0.004 0.000 0.251 161 T C 1.886 176.601 174.700 0.024 0.000 1.117 161 T CA 0.696 62.808 62.100 0.020 0.000 1.034 161 T CB -0.635 68.242 68.868 0.016 0.000 0.968 161 T HN 1.068 nan 8.240 nan 0.000 0.526 162 G N 1.441 110.260 108.800 0.033 0.000 2.184 162 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.264 162 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.264 162 G C -0.027 174.900 174.900 0.045 0.000 0.975 162 G CA 0.309 45.430 45.100 0.035 0.000 0.642 162 G HN 0.649 nan 8.290 nan 0.000 0.536 163 K N 0.552 120.980 120.400 0.047 0.000 2.575 163 K HA 0.564 4.881 4.320 -0.004 0.000 0.236 163 K C 0.058 176.693 176.600 0.058 0.000 0.976 163 K CA -0.138 56.179 56.287 0.050 0.000 0.985 163 K CB 1.035 33.553 32.500 0.030 0.000 1.198 163 K HN 0.645 nan 8.250 nan 0.000 0.464 164 c N -1.250 117.409 118.600 0.099 0.000 3.171 164 c HA 0.939 5.507 4.570 -0.004 0.000 0.308 164 c C 0.366 174.543 174.090 0.144 0.000 1.334 164 c CA -0.776 55.615 56.329 0.103 0.000 1.473 164 c CB 0.996 43.594 42.510 0.147 0.000 1.866 164 c HN 0.782 nan 8.230 nan 0.000 0.465 165 G N 0.286 109.106 108.800 0.033 0.000 2.788 165 G HA2 0.885 4.843 3.960 -0.004 0.000 0.293 165 G HA3 0.885 4.843 3.960 -0.004 0.000 0.293 165 G C -3.064 171.585 174.900 -0.418 0.000 1.305 165 G CA -1.358 43.720 45.100 -0.037 0.000 1.005 165 G HN 0.798 nan 8.290 nan 0.000 0.496 166 P HA 0.285 nan 4.420 nan 0.000 0.272 166 P C -0.162 176.963 177.300 -0.292 0.000 1.240 166 P CA 0.136 62.798 63.100 -0.729 0.000 0.791 166 P CB 1.226 32.740 31.700 -0.310 0.000 0.978 167 T N -3.859 110.605 114.554 -0.151 0.000 2.838 167 T HA 0.255 4.603 4.350 -0.004 0.000 0.292 167 T C 1.026 175.735 174.700 0.016 0.000 1.113 167 T CA -0.634 61.471 62.100 0.010 0.000 1.008 167 T CB 1.574 70.591 68.868 0.250 0.000 1.259 167 T HN 0.409 nan 8.240 nan 0.000 0.520 168 E N -0.541 119.622 120.200 -0.060 0.000 2.118 168 E HA -0.176 4.172 4.350 -0.004 0.000 0.195 168 E C 1.104 177.667 176.600 -0.062 0.000 0.992 168 E CA 1.548 57.867 56.400 -0.135 0.000 0.804 168 E CB -0.265 29.252 29.700 -0.304 0.000 0.741 168 E HN 0.699 nan 8.360 nan 0.000 0.458 169 Y N 0.490 120.862 120.300 0.120 0.000 2.220 169 Y HA -0.156 4.392 4.550 -0.004 0.000 0.291 169 Y C 2.896 179.001 175.900 0.340 0.000 1.129 169 Y CA 1.297 59.499 58.100 0.170 0.000 1.161 169 Y CB -0.816 37.686 38.460 0.069 0.000 0.997 169 Y HN 0.178 nan 8.280 nan 0.000 0.522 170 S N 0.365 116.315 115.700 0.417 0.000 2.383 170 S HA -0.185 4.283 4.470 -0.004 0.000 0.227 170 S C 1.974 176.780 174.600 0.345 0.000 1.026 170 S CA 0.958 59.408 58.200 0.415 0.000 0.981 170 S CB -0.451 62.885 63.200 0.226 0.000 0.818 170 S HN 0.411 nan 8.310 nan 0.000 0.472 171 R N -0.175 120.452 120.500 0.212 0.000 2.152 171 R HA 0.001 4.338 4.340 -0.004 0.000 0.232 171 R C 2.092 178.474 176.300 0.137 0.000 1.117 171 R CA 1.472 57.658 56.100 0.143 0.000 0.981 171 R CB -0.543 29.804 30.300 0.078 0.000 0.870 171 R HN 0.611 nan 8.270 nan 0.000 0.451 172 F N 0.710 120.690 119.950 0.049 0.000 2.084 172 F HA -0.155 4.370 4.527 -0.004 0.000 0.296 172 F C 1.623 177.362 175.800 -0.101 0.000 1.111 172 F CA 1.299 59.254 58.000 -0.075 0.000 1.224 172 F CB -0.471 38.422 39.000 -0.179 0.000 0.991 172 F HN -0.185 nan 8.300 nan 0.000 0.471 173 F N 0.890 120.678 119.950 -0.269 0.000 2.171 173 F HA -0.126 4.398 4.527 -0.004 0.000 0.300 173 F C 2.418 178.079 175.800 -0.233 0.000 1.090 173 F CA 1.806 59.591 58.000 -0.358 0.000 1.293 173 F CB -0.850 38.149 39.000 -0.002 0.000 1.013 173 F HN -0.049 nan 8.300 nan 0.000 0.486 174 K N 0.624 121.081 120.400 0.095 0.000 2.097 174 K HA -0.128 4.189 4.320 -0.004 0.000 0.205 174 K C 2.181 178.763 176.600 -0.030 0.000 1.050 174 K CA 1.049 57.370 56.287 0.057 0.000 0.938 174 K CB -0.217 32.347 32.500 0.107 0.000 0.718 174 K HN 0.090 nan 8.250 nan 0.000 0.442 175 R N -0.233 120.216 120.500 -0.085 0.000 2.066 175 R HA -0.041 4.297 4.340 -0.004 0.000 0.232 175 R C 1.841 178.055 176.300 -0.144 0.000 1.131 175 R CA 1.232 57.276 56.100 -0.094 0.000 0.955 175 R CB -0.202 30.050 30.300 -0.079 0.000 0.851 175 R HN 0.148 nan 8.270 nan 0.000 0.432 176 L N -0.073 120.978 121.223 -0.287 0.000 2.093 176 L HA -0.067 4.271 4.340 -0.004 0.000 0.208 176 L C 0.561 177.339 176.870 -0.154 0.000 1.085 176 L CA 0.980 55.654 54.840 -0.276 0.000 0.755 176 L CB -0.207 41.542 42.059 -0.518 0.000 0.904 176 L HN 0.341 nan 8.230 nan 0.000 0.435 177 c N -0.024 118.508 118.600 -0.113 0.000 3.002 177 c HA 0.266 4.833 4.570 -0.004 0.000 0.248 177 c C -1.062 173.034 174.090 0.010 0.000 1.153 177 c CA -0.776 55.544 56.329 -0.014 0.000 1.502 177 c CB 0.872 43.411 42.510 0.048 0.000 1.805 177 c HN 0.137 nan 8.230 nan 0.000 0.450 178 P HA -0.085 nan 4.420 nan 0.000 0.220 178 P C 0.695 177.987 177.300 -0.014 0.000 1.148 178 P CA 1.497 64.593 63.100 -0.006 0.000 0.803 178 P CB 0.191 31.886 31.700 -0.009 0.000 0.782 179 D N -1.166 119.238 120.400 0.007 0.000 2.336 179 D HA 0.249 4.886 4.640 -0.004 0.000 0.228 179 D C 0.505 176.819 176.300 0.023 0.000 1.120 179 D CA 0.232 54.233 54.000 0.003 0.000 0.839 179 D CB 0.043 40.861 40.800 0.029 0.000 0.932 179 D HN 0.094 nan 8.370 nan 0.000 0.509 180 A N -0.085 122.757 122.820 0.035 0.000 2.413 180 A HA 0.570 4.888 4.320 -0.004 0.000 0.307 180 A C -0.702 176.914 177.584 0.053 0.000 1.087 180 A CA -0.660 51.441 52.037 0.107 0.000 0.750 180 A CB 0.995 20.105 19.000 0.184 0.000 1.296 180 A HN -0.056 nan 8.150 nan 0.000 0.423 181 F N 1.574 121.548 119.950 0.040 0.000 2.543 181 F HA 0.172 4.696 4.527 -0.005 0.000 0.375 181 F C 1.822 177.635 175.800 0.022 0.000 1.075 181 F CA 1.312 59.313 58.000 0.002 0.000 1.225 181 F CB 1.117 40.093 39.000 -0.041 0.000 1.099 181 F HN 0.632 nan 8.300 nan 0.000 0.561 182 S N 2.623 118.449 115.700 0.210 0.000 2.502 182 S HA 0.175 4.643 4.470 -0.004 0.000 0.215 182 S C -0.412 174.390 174.600 0.336 0.000 1.009 182 S CA 0.050 58.401 58.200 0.251 0.000 0.908 182 S CB -0.210 63.189 63.200 0.333 0.000 0.801 182 S HN 0.621 nan 8.310 nan 0.000 0.505 183 Y N -2.878 117.510 120.300 0.147 0.000 2.689 183 Y HA 0.673 5.221 4.550 -0.004 0.000 0.333 183 Y C 0.623 176.617 175.900 0.156 0.000 1.208 183 Y CA -1.622 56.556 58.100 0.131 0.000 1.055 183 Y CB 0.523 39.074 38.460 0.152 0.000 1.304 183 Y HN -0.249 nan 8.280 nan 0.000 0.455 184 V N 1.209 121.185 119.914 0.104 0.000 2.278 184 V HA -0.296 3.821 4.120 -0.004 0.000 0.251 184 V C 1.645 177.648 176.094 -0.152 0.000 1.062 184 V CA 2.555 64.842 62.300 -0.022 0.000 1.038 184 V CB -0.633 31.223 31.823 0.053 0.000 0.646 184 V HN 0.775 nan 8.190 nan 0.000 0.447 185 L N 0.117 121.146 121.223 -0.323 0.000 2.783 185 L HA 0.249 4.587 4.340 -0.004 0.000 0.236 185 L C 0.441 176.926 176.870 -0.642 0.000 1.225 185 L CA -0.336 54.321 54.840 -0.305 0.000 1.026 185 L CB -0.286 41.784 42.059 0.018 0.000 1.314 185 L HN 0.279 nan 8.230 nan 0.000 0.489 186 D N 1.985 121.781 120.400 -1.006 0.000 2.400 186 D HA -0.062 4.576 4.640 -0.004 0.000 0.238 186 D C 0.343 176.488 176.300 -0.258 0.000 1.157 186 D CA 0.116 53.699 54.000 -0.695 0.000 0.889 186 D CB 0.866 41.413 40.800 -0.422 0.000 1.199 186 D HN -0.026 nan 8.370 nan 0.000 0.436 187 K N 3.327 123.630 120.400 -0.161 0.000 2.453 187 K HA 0.090 4.408 4.320 -0.004 0.000 0.280 187 K C -2.246 174.198 176.600 -0.260 0.000 1.045 187 K CA -1.018 55.195 56.287 -0.122 0.000 1.059 187 K CB 0.218 32.676 32.500 -0.069 0.000 0.901 187 K HN 0.191 nan 8.250 nan 0.000 0.475 188 P HA -0.086 nan 4.420 nan 0.000 0.261 188 P C -0.465 176.648 177.300 -0.312 0.000 1.173 188 P CA 0.369 63.337 63.100 -0.221 0.000 0.760 188 P CB 0.542 32.287 31.700 0.074 0.000 0.783 189 T N -1.661 112.581 114.554 -0.520 0.000 3.296 189 T HA 0.155 4.503 4.350 -0.004 0.000 0.285 189 T C 0.280 174.985 174.700 0.010 0.000 1.014 189 T CA -0.405 61.548 62.100 -0.246 0.000 0.920 189 T CB -0.709 67.972 68.868 -0.312 0.000 1.143 189 T HN 0.155 nan 8.240 nan 0.000 0.522 190 T N 2.469 117.114 114.554 0.152 0.000 2.884 190 T HA 0.465 4.812 4.350 -0.004 0.000 0.298 190 T C 0.114 174.918 174.700 0.174 0.000 0.998 190 T CA -0.288 61.968 62.100 0.260 0.000 1.124 190 T CB 1.278 70.343 68.868 0.329 0.000 0.931 190 T HN 0.176 nan 8.240 nan 0.000 0.531 191 V N 3.649 123.648 119.914 0.141 0.000 2.483 191 V HA 0.347 4.464 4.120 -0.004 0.000 0.295 191 V C 0.531 176.657 176.094 0.054 0.000 1.035 191 V CA -0.768 61.575 62.300 0.071 0.000 0.896 191 V CB 1.855 33.680 31.823 0.002 0.000 0.986 191 V HN 0.947 nan 8.190 nan 0.000 0.447 192 T N 4.047 118.606 114.554 0.008 0.000 2.744 192 T HA 0.402 4.750 4.350 -0.004 0.000 0.291 192 T C -0.225 174.381 174.700 -0.157 0.000 0.957 192 T CA -0.146 61.860 62.100 -0.157 0.000 1.002 192 T CB 0.438 69.264 68.868 -0.070 0.000 0.919 192 T HN 0.738 nan 8.240 nan 0.000 0.468 193 c N 4.946 123.419 118.600 -0.211 0.000 2.595 193 c HA 0.605 5.172 4.570 -0.004 0.000 0.338 193 c C -2.236 171.770 174.090 -0.141 0.000 1.219 193 c CA -1.883 54.370 56.329 -0.126 0.000 1.811 193 c CB 1.517 44.002 42.510 -0.040 0.000 2.313 193 c HN 0.588 nan 8.230 nan 0.000 0.499 194 P HA 0.165 nan 4.420 nan 0.000 0.267 194 P C 0.025 177.277 177.300 -0.080 0.000 1.200 194 P CA 0.602 63.646 63.100 -0.093 0.000 0.772 194 P CB 0.310 31.955 31.700 -0.093 0.000 0.855 195 G N 1.302 110.071 108.800 -0.052 0.000 2.484 195 G HA2 0.183 4.140 3.960 -0.004 0.000 0.235 195 G HA3 0.183 4.140 3.960 -0.004 0.000 0.235 195 G C 0.141 175.024 174.900 -0.028 0.000 1.282 195 G CA -0.022 45.066 45.100 -0.020 0.000 0.857 195 G HN 0.557 nan 8.290 nan 0.000 0.571 196 S N -0.389 115.309 115.700 -0.002 0.000 3.635 196 S HA -0.189 4.279 4.470 -0.004 0.000 0.328 196 S C 1.002 175.535 174.600 -0.113 0.000 1.135 196 S CA 0.767 58.952 58.200 -0.025 0.000 0.942 196 S CB -1.641 61.543 63.200 -0.026 0.000 0.930 196 S HN 0.899 nan 8.310 nan 0.000 0.512 197 S N 1.886 117.480 115.700 -0.177 0.000 2.624 197 S HA 0.459 4.927 4.470 -0.004 0.000 0.263 197 S C 0.584 174.781 174.600 -0.672 0.000 1.287 197 S CA -0.620 57.322 58.200 -0.430 0.000 0.990 197 S CB 0.446 63.310 63.200 -0.560 0.000 0.950 197 S HN 0.491 nan 8.310 nan 0.000 0.561 198 N N -0.274 117.926 118.700 -0.834 0.000 2.362 198 N HA 0.593 5.331 4.740 -0.004 0.000 0.299 198 N C -1.460 173.348 175.510 -1.170 0.000 1.170 198 N CA -0.321 52.251 53.050 -0.796 0.000 0.825 198 N CB 1.159 39.399 38.487 -0.412 0.000 1.299 198 N HN 0.508 nan 8.380 nan 0.000 0.502 199 Y N -0.596 119.347 120.300 -0.596 0.000 2.677 199 Y HA 0.525 5.073 4.550 -0.003 0.000 0.334 199 Y C -0.018 175.724 175.900 -0.262 0.000 1.154 199 Y CA -1.023 56.803 58.100 -0.458 0.000 1.070 199 Y CB 1.844 39.945 38.460 -0.598 0.000 1.294 199 Y HN 0.249 nan 8.280 nan 0.000 0.475 200 R N 0.846 121.410 120.500 0.106 0.000 2.538 200 R HA 0.757 5.095 4.340 -0.004 0.000 0.292 200 R C -2.461 173.919 176.300 0.133 0.000 1.008 200 R CA -0.587 55.553 56.100 0.066 0.000 0.896 200 R CB 1.683 31.986 30.300 0.005 0.000 1.187 200 R HN 0.564 nan 8.270 nan 0.000 0.440 201 V N 3.710 123.628 119.914 0.007 0.000 2.384 201 V HA 0.394 4.511 4.120 -0.004 0.000 0.287 201 V C -0.375 175.514 176.094 -0.341 0.000 1.020 201 V CA -0.444 61.764 62.300 -0.152 0.000 0.850 201 V CB 1.827 33.453 31.823 -0.330 0.000 0.987 201 V HN 0.798 nan 8.190 nan 0.000 0.436 202 T N 5.916 120.306 114.554 -0.272 0.000 2.770 202 T HA 0.591 4.938 4.350 -0.004 0.000 0.283 202 T C -0.506 174.047 174.700 -0.245 0.000 0.988 202 T CA -0.186 61.766 62.100 -0.246 0.000 0.957 202 T CB 0.487 69.314 68.868 -0.068 0.000 0.930 202 T HN 0.242 nan 8.240 nan 0.000 0.443 203 F N 1.041 121.004 119.950 0.021 0.000 2.396 203 F HA 0.334 4.858 4.527 -0.004 0.000 0.343 203 F C 1.266 177.058 175.800 -0.013 0.000 1.104 203 F CA -1.352 56.651 58.000 0.006 0.000 1.161 203 F CB 0.108 39.096 39.000 -0.020 0.000 1.146 203 F HN 0.676 nan 8.300 nan 0.000 0.522 204 c N 3.463 122.184 118.600 0.203 0.000 3.896 204 c HA -0.143 4.425 4.570 -0.004 0.000 0.300 204 c C -0.628 173.514 174.090 0.086 0.000 1.322 204 c CA -0.546 55.856 56.329 0.121 0.000 2.130 204 c CB -2.323 40.203 42.510 0.028 0.000 1.363 204 c HN 0.718 nan 8.230 nan 0.000 0.642 205 P HA -0.126 nan 4.420 nan 0.000 0.217 205 P C 0.686 178.020 177.300 0.057 0.000 1.148 205 P CA 2.075 65.215 63.100 0.065 0.000 0.828 205 P CB 0.034 31.779 31.700 0.075 0.000 0.783 206 T N -0.596 114.000 114.554 0.069 0.000 3.016 206 T HA 0.604 4.952 4.350 -0.004 0.000 0.335 206 T C -0.342 174.390 174.700 0.053 0.000 1.176 206 T CA -0.511 61.623 62.100 0.057 0.000 0.987 206 T CB -0.628 68.278 68.868 0.063 0.000 1.073 206 T HN 0.121 nan 8.240 nan 0.000 0.547 207 A N 0.000 122.843 122.820 0.038 0.000 2.254 207 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.057 52.037 0.033 0.000 0.836 207 A CB 0.000 19.014 19.000 0.023 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486