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 1tdi_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.654 176.600 0.090 0.000 0.988 4 K CA 0.000 56.329 56.287 0.071 0.000 0.838 4 K CB 0.000 32.525 32.500 0.042 0.000 1.064 5 P HA 0.073 nan 4.420 nan 0.000 0.269 5 P C -1.281 176.082 177.300 0.105 0.000 1.209 5 P CA -0.201 62.970 63.100 0.118 0.000 0.776 5 P CB 0.536 32.315 31.700 0.131 0.000 0.876 6 K N 2.575 123.010 120.400 0.058 0.000 2.376 6 K HA 0.465 4.781 4.320 -0.007 0.000 0.257 6 K C -1.252 175.309 176.600 -0.066 0.000 0.939 6 K CA -0.441 55.835 56.287 -0.018 0.000 0.809 6 K CB 0.634 33.109 32.500 -0.041 0.000 1.121 6 K HN 0.322 nan 8.250 nan 0.000 0.425 7 L N 4.863 126.008 121.223 -0.131 0.000 2.287 7 L HA 0.431 4.767 4.340 -0.007 0.000 0.287 7 L C -0.249 176.522 176.870 -0.164 0.000 1.022 7 L CA -0.941 53.842 54.840 -0.096 0.000 0.814 7 L CB 1.190 43.186 42.059 -0.105 0.000 1.217 7 L HN 0.567 nan 8.230 nan 0.000 0.420 8 H N 3.927 123.051 119.070 0.090 0.000 2.556 8 H HA 0.467 5.020 4.556 -0.006 0.000 0.310 8 H C -1.306 174.213 175.328 0.318 0.000 1.057 8 H CA -0.177 55.962 56.048 0.150 0.000 1.264 8 H CB 1.643 31.480 29.762 0.125 0.000 1.404 8 H HN 0.529 nan 8.280 nan 0.000 0.462 9 Y N 2.631 123.082 120.300 0.251 0.000 2.779 9 Y HA 0.145 4.691 4.550 -0.007 0.000 0.340 9 Y C -1.260 174.888 175.900 0.412 0.000 1.252 9 Y CA -1.595 56.698 58.100 0.322 0.000 1.072 9 Y CB 0.944 39.514 38.460 0.183 0.000 1.343 9 Y HN 0.416 nan 8.280 nan 0.000 0.450 10 F N 1.275 121.173 119.950 -0.086 0.000 2.378 10 F HA 0.415 4.938 4.527 -0.006 0.000 0.319 10 F C 0.377 176.294 175.800 0.195 0.000 1.155 10 F CA -0.886 57.142 58.000 0.048 0.000 1.157 10 F CB 0.373 39.312 39.000 -0.101 0.000 1.252 10 F HN 0.456 nan 8.300 nan 0.000 0.550 11 N N 1.459 120.135 118.700 -0.041 0.000 2.605 11 N HA 0.387 5.123 4.740 -0.007 0.000 0.282 11 N C -0.416 174.866 175.510 -0.380 0.000 1.206 11 N CA 0.436 53.193 53.050 -0.490 0.000 1.074 11 N CB -0.429 37.584 38.487 -0.790 0.000 1.434 11 N HN 1.065 nan 8.380 nan 0.000 0.506 12 G N 1.499 109.911 108.800 -0.647 0.000 2.495 12 G HA2 0.211 4.167 3.960 -0.007 0.000 0.294 12 G HA3 0.211 4.167 3.960 -0.007 0.000 0.294 12 G C 0.362 175.085 174.900 -0.296 0.000 1.397 12 G CA -0.584 44.225 45.100 -0.484 0.000 0.790 12 G HN 0.350 nan 8.290 nan 0.000 0.486 13 R N -0.632 119.848 120.500 -0.035 0.000 2.060 13 R HA 0.330 4.666 4.340 -0.007 0.000 0.225 13 R C 2.195 178.562 176.300 0.111 0.000 1.155 13 R CA 2.548 58.684 56.100 0.060 0.000 0.930 13 R CB -0.951 29.389 30.300 0.065 0.000 0.829 13 R HN 1.586 nan 8.270 nan 0.000 0.433 14 G N -0.038 108.921 108.800 0.264 0.000 2.627 14 G HA2 -0.417 3.539 3.960 -0.007 0.000 0.312 14 G HA3 -0.417 3.539 3.960 -0.007 0.000 0.312 14 G C 0.397 175.374 174.900 0.127 0.000 1.299 14 G CA 0.862 46.205 45.100 0.404 0.000 0.989 14 G HN 0.479 nan 8.290 nan 0.000 0.547 15 R N -0.704 119.814 120.500 0.031 0.000 2.334 15 R HA 0.285 4.621 4.340 -0.007 0.000 0.216 15 R C 2.357 178.466 176.300 -0.319 0.000 0.905 15 R CA 0.749 56.781 56.100 -0.115 0.000 1.064 15 R CB 0.020 30.303 30.300 -0.028 0.000 1.046 15 R HN 0.415 nan 8.270 nan 0.000 0.508 16 M N 0.741 119.933 119.600 -0.680 0.000 2.476 16 M HA 0.024 4.500 4.480 -0.007 0.000 0.262 16 M C 1.720 177.894 176.300 -0.210 0.000 1.111 16 M CA 1.456 56.414 55.300 -0.570 0.000 1.127 16 M CB 0.238 32.291 32.600 -0.912 0.000 1.376 16 M HN -0.151 nan 8.290 nan 0.000 0.465 17 E N 0.578 120.734 120.200 -0.073 0.000 2.086 17 E HA -0.168 4.178 4.350 -0.007 0.000 0.200 17 E C -0.927 175.812 176.600 0.232 0.000 1.012 17 E CA 2.153 58.652 56.400 0.166 0.000 0.812 17 E CB -1.363 28.502 29.700 0.276 0.000 0.743 17 E HN 0.340 nan 8.360 nan 0.000 0.453 18 P HA -0.135 nan 4.420 nan 0.000 0.216 18 P C 1.137 178.458 177.300 0.035 0.000 1.150 18 P CA 1.325 64.457 63.100 0.053 0.000 0.837 18 P CB -0.027 31.661 31.700 -0.021 0.000 0.786 19 I N -1.070 119.475 120.570 -0.042 0.000 2.315 19 I HA -0.207 3.959 4.170 -0.007 0.000 0.248 19 I C 2.486 178.476 176.117 -0.212 0.000 1.117 19 I CA 1.314 62.542 61.300 -0.120 0.000 1.404 19 I CB -0.385 37.523 38.000 -0.155 0.000 1.071 19 I HN -0.127 nan 8.210 nan 0.000 0.419 20 R N -0.346 120.049 120.500 -0.175 0.000 2.075 20 R HA -0.182 4.154 4.340 -0.007 0.000 0.232 20 R C 2.110 178.198 176.300 -0.354 0.000 1.126 20 R CA 1.645 57.581 56.100 -0.273 0.000 0.963 20 R CB -0.454 29.898 30.300 0.086 0.000 0.858 20 R HN 0.332 nan 8.270 nan 0.000 0.435 21 W N 0.987 122.077 121.300 -0.349 0.000 2.333 21 W HA -0.177 4.482 4.660 -0.002 0.000 0.316 21 W C 2.113 178.366 176.519 -0.445 0.000 1.215 21 W CA 0.895 57.934 57.345 -0.511 0.000 1.278 21 W CB -0.662 28.694 29.460 -0.172 0.000 1.154 21 W HN 0.045 nan 8.180 nan 0.000 0.486 22 L N -0.004 121.192 121.223 -0.044 0.000 2.017 22 L HA -0.186 4.151 4.340 -0.007 0.000 0.208 22 L C 2.192 178.959 176.870 -0.172 0.000 1.073 22 L CA 1.871 56.660 54.840 -0.086 0.000 0.745 22 L CB -1.118 40.901 42.059 -0.066 0.000 0.894 22 L HN -0.015 nan 8.230 nan 0.000 0.432 23 L N -0.986 120.103 121.223 -0.224 0.000 2.017 23 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 23 L C 2.651 179.419 176.870 -0.170 0.000 1.073 23 L CA 1.258 55.969 54.840 -0.214 0.000 0.745 23 L CB -0.940 40.979 42.059 -0.234 0.000 0.894 23 L HN 0.361 nan 8.230 nan 0.000 0.432 24 A N -0.029 122.654 122.820 -0.228 0.000 1.902 24 A HA -0.162 4.154 4.320 -0.007 0.000 0.217 24 A C 2.520 179.946 177.584 -0.264 0.000 1.181 24 A CA 1.706 53.573 52.037 -0.284 0.000 0.623 24 A CB -0.701 17.840 19.000 -0.765 0.000 0.818 24 A HN 0.407 nan 8.150 nan 0.000 0.443 25 A N -0.265 122.389 122.820 -0.276 0.000 1.933 25 A HA 0.205 4.521 4.320 -0.007 0.000 0.218 25 A C 2.305 179.814 177.584 -0.124 0.000 1.175 25 A CA 1.814 53.763 52.037 -0.147 0.000 0.628 25 A CB -0.788 18.172 19.000 -0.067 0.000 0.814 25 A HN 1.105 nan 8.150 nan 0.000 0.444 26 A N -1.628 121.087 122.820 -0.175 0.000 2.235 26 A HA 0.401 4.717 4.320 -0.007 0.000 0.208 26 A C 1.732 179.182 177.584 -0.223 0.000 1.172 26 A CA 1.166 53.078 52.037 -0.209 0.000 0.786 26 A CB -1.056 17.730 19.000 -0.358 0.000 0.804 26 A HN 1.914 nan 8.150 nan 0.000 0.479 27 G N -1.324 107.369 108.800 -0.179 0.000 2.176 27 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.252 27 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.252 27 G C 0.006 174.814 174.900 -0.154 0.000 1.024 27 G CA 0.224 45.242 45.100 -0.137 0.000 0.755 27 G HN 0.816 nan 8.290 nan 0.000 0.507 28 V N 0.883 120.678 119.914 -0.197 0.000 2.370 28 V HA 0.355 4.471 4.120 -0.007 0.000 0.279 28 V C 0.650 176.734 176.094 -0.017 0.000 1.029 28 V CA -0.794 61.412 62.300 -0.157 0.000 0.870 28 V CB 1.464 33.091 31.823 -0.327 0.000 0.984 28 V HN 0.442 nan 8.190 nan 0.000 0.451 29 E N 5.025 125.198 120.200 -0.045 0.000 2.373 29 E HA 0.497 4.843 4.350 -0.007 0.000 0.267 29 E C -0.860 175.737 176.600 -0.005 0.000 1.032 29 E CA -0.016 56.314 56.400 -0.117 0.000 0.889 29 E CB 0.957 30.587 29.700 -0.117 0.000 0.984 29 E HN 0.600 nan 8.360 nan 0.000 0.425 30 F N -1.287 118.629 119.950 -0.057 0.000 2.643 30 F HA 0.545 5.070 4.527 -0.004 0.000 0.314 30 F C -0.562 175.200 175.800 -0.063 0.000 1.096 30 F CA -1.230 56.739 58.000 -0.052 0.000 0.953 30 F CB 1.117 40.084 39.000 -0.055 0.000 1.345 30 F HN 0.209 nan 8.300 nan 0.000 0.468 31 E N 0.222 120.523 120.200 0.169 0.000 2.249 31 E HA 0.542 4.888 4.350 -0.007 0.000 0.263 31 E C -1.435 175.187 176.600 0.036 0.000 0.950 31 E CA -1.119 55.291 56.400 0.018 0.000 0.827 31 E CB 2.547 32.221 29.700 -0.044 0.000 1.220 31 E HN 0.653 nan 8.360 nan 0.000 0.411 32 E N 0.998 121.098 120.200 -0.166 0.000 2.293 32 E HA 0.299 4.645 4.350 -0.007 0.000 0.270 32 E C -1.084 175.137 176.600 -0.632 0.000 0.879 32 E CA -0.707 55.453 56.400 -0.401 0.000 0.756 32 E CB 2.591 31.951 29.700 -0.567 0.000 1.208 32 E HN 0.162 nan 8.360 nan 0.000 0.428 33 K N 3.521 123.565 120.400 -0.594 0.000 2.572 33 K HA 0.283 4.599 4.320 -0.007 0.000 0.244 33 K C -1.350 175.103 176.600 -0.246 0.000 0.965 33 K CA -0.514 55.528 56.287 -0.408 0.000 0.943 33 K CB 0.399 32.723 32.500 -0.293 0.000 1.154 33 K HN 0.249 nan 8.250 nan 0.000 0.447 34 F N 4.285 124.268 119.950 0.056 0.000 2.495 34 F HA 0.250 4.772 4.527 -0.008 0.000 0.365 34 F C 0.742 176.598 175.800 0.094 0.000 1.090 34 F CA -0.557 57.494 58.000 0.086 0.000 1.235 34 F CB 0.410 39.452 39.000 0.070 0.000 1.119 34 F HN 0.270 nan 8.300 nan 0.000 0.562 35 I N 2.900 123.661 120.570 0.319 0.000 2.337 35 I HA 0.221 4.387 4.170 -0.007 0.000 0.291 35 I C 1.132 177.316 176.117 0.112 0.000 1.046 35 I CA 0.150 61.555 61.300 0.176 0.000 1.324 35 I CB 0.889 38.972 38.000 0.138 0.000 1.409 35 I HN 0.878 nan 8.210 nan 0.000 0.494 36 G N 4.068 112.907 108.800 0.065 0.000 3.044 36 G HA2 0.183 4.139 3.960 -0.007 0.000 0.223 36 G HA3 0.183 4.139 3.960 -0.007 0.000 0.223 36 G C 0.275 175.146 174.900 -0.049 0.000 1.123 36 G CA 0.215 45.326 45.100 0.018 0.000 0.765 36 G HN 0.616 nan 8.290 nan 0.000 0.546 37 S N -2.083 113.575 115.700 -0.070 0.000 2.656 37 S HA 0.655 5.122 4.470 -0.007 0.000 0.273 37 S C 0.922 175.447 174.600 -0.125 0.000 1.168 37 S CA 0.194 58.337 58.200 -0.095 0.000 0.817 37 S CB 1.346 64.516 63.200 -0.049 0.000 1.146 37 S HN 0.491 nan 8.310 nan 0.000 0.475 38 A N 0.355 123.104 122.820 -0.118 0.000 2.015 38 A HA 0.053 4.369 4.320 -0.007 0.000 0.219 38 A C 1.702 179.253 177.584 -0.055 0.000 1.163 38 A CA 1.655 53.628 52.037 -0.106 0.000 0.646 38 A CB -1.017 17.935 19.000 -0.080 0.000 0.806 38 A HN 0.819 nan 8.150 nan 0.000 0.448 39 E N 0.616 120.792 120.200 -0.039 0.000 2.107 39 E HA -0.110 4.236 4.350 -0.007 0.000 0.191 39 E C 1.484 178.081 176.600 -0.005 0.000 0.982 39 E CA 1.178 57.568 56.400 -0.017 0.000 0.809 39 E CB -0.215 29.478 29.700 -0.011 0.000 0.756 39 E HN 0.533 nan 8.360 nan 0.000 0.459 40 D N 0.111 120.507 120.400 -0.006 0.000 2.104 40 D HA -0.153 4.483 4.640 -0.007 0.000 0.194 40 D C 1.957 178.274 176.300 0.029 0.000 0.994 40 D CA 0.782 54.795 54.000 0.021 0.000 0.830 40 D CB -0.228 40.592 40.800 0.033 0.000 0.959 40 D HN 0.096 nan 8.370 nan 0.000 0.452 41 L N 1.070 122.298 121.223 0.007 0.000 2.046 41 L HA -0.009 4.327 4.340 -0.007 0.000 0.208 41 L C 2.227 179.120 176.870 0.038 0.000 1.077 41 L CA 2.106 56.968 54.840 0.038 0.000 0.747 41 L CB -1.002 41.065 42.059 0.013 0.000 0.896 41 L HN 0.035 nan 8.230 nan 0.000 0.432 42 G N -0.740 108.070 108.800 0.017 0.000 2.442 42 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.219 42 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.219 42 G C 1.726 176.636 174.900 0.015 0.000 1.141 42 G CA 0.907 46.017 45.100 0.017 0.000 0.763 42 G HN 0.473 nan 8.290 nan 0.000 0.554 43 K N -0.071 120.338 120.400 0.015 0.000 2.147 43 K HA 0.085 4.401 4.320 -0.007 0.000 0.205 43 K C 2.439 179.042 176.600 0.004 0.000 1.049 43 K CA 0.620 56.914 56.287 0.011 0.000 0.936 43 K CB -0.206 32.303 32.500 0.016 0.000 0.722 43 K HN 0.354 nan 8.250 nan 0.000 0.446 44 L N 0.296 121.524 121.223 0.008 0.000 2.056 44 L HA -0.132 4.204 4.340 -0.007 0.000 0.207 44 L C 2.587 179.449 176.870 -0.012 0.000 1.078 44 L CA 1.165 55.995 54.840 -0.016 0.000 0.749 44 L CB -0.289 41.767 42.059 -0.006 0.000 0.901 44 L HN 0.153 nan 8.230 nan 0.000 0.433 45 R N 0.197 120.703 120.500 0.011 0.000 2.073 45 R HA -0.137 4.199 4.340 -0.007 0.000 0.234 45 R C 1.909 178.208 176.300 -0.002 0.000 1.134 45 R CA 1.816 57.923 56.100 0.011 0.000 0.952 45 R CB -0.510 29.807 30.300 0.029 0.000 0.850 45 R HN 0.502 nan 8.270 nan 0.000 0.433 46 N N 0.258 118.958 118.700 0.000 0.000 2.453 46 N HA -0.115 4.621 4.740 -0.007 0.000 0.183 46 N C 0.533 176.037 175.510 -0.011 0.000 1.041 46 N CA 0.654 53.702 53.050 -0.004 0.000 0.900 46 N CB 0.053 38.540 38.487 0.000 0.000 0.961 46 N HN 0.168 nan 8.380 nan 0.000 0.443 47 D N -0.487 119.903 120.400 -0.017 0.000 2.348 47 D HA 0.087 4.723 4.640 -0.007 0.000 0.211 47 D C 1.203 177.483 176.300 -0.033 0.000 0.998 47 D CA 0.384 54.369 54.000 -0.025 0.000 0.873 47 D CB 0.005 40.786 40.800 -0.032 0.000 0.925 47 D HN 0.266 nan 8.370 nan 0.000 0.524 48 G N 0.156 108.936 108.800 -0.035 0.000 2.147 48 G HA2 -0.314 3.643 3.960 -0.007 0.000 0.244 48 G HA3 -0.314 3.643 3.960 -0.007 0.000 0.244 48 G C 1.191 176.054 174.900 -0.062 0.000 1.005 48 G CA 0.662 45.735 45.100 -0.045 0.000 0.713 48 G HN 0.297 nan 8.290 nan 0.000 0.515 49 S N -0.753 114.908 115.700 -0.065 0.000 2.527 49 S HA 0.269 4.735 4.470 -0.007 0.000 0.222 49 S C 0.966 175.516 174.600 -0.084 0.000 0.985 49 S CA 0.362 58.510 58.200 -0.087 0.000 0.921 49 S CB 0.133 63.259 63.200 -0.124 0.000 0.772 49 S HN 0.512 nan 8.310 nan 0.000 0.529 50 L N 1.902 123.087 121.223 -0.064 0.000 2.301 50 L HA 0.413 4.749 4.340 -0.007 0.000 0.278 50 L C 1.045 177.857 176.870 -0.097 0.000 1.022 50 L CA -0.249 54.565 54.840 -0.044 0.000 0.854 50 L CB 0.910 42.978 42.059 0.015 0.000 1.226 50 L HN 0.161 nan 8.230 nan 0.000 0.429 51 M N 2.530 122.012 119.600 -0.197 0.000 2.108 51 M HA -0.212 4.264 4.480 -0.007 0.000 0.257 51 M C 0.322 176.282 176.300 -0.567 0.000 1.071 51 M CA 2.425 57.456 55.300 -0.449 0.000 1.093 51 M CB 0.102 32.288 32.600 -0.690 0.000 1.345 51 M HN 0.463 nan 8.290 nan 0.000 0.403 52 F N 0.985 120.940 119.950 0.009 0.000 2.791 52 F HA 0.234 4.757 4.527 -0.007 0.000 0.308 52 F C 0.609 176.420 175.800 0.019 0.000 1.138 52 F CA -0.276 57.731 58.000 0.012 0.000 1.294 52 F CB -0.471 38.536 39.000 0.011 0.000 0.975 52 F HN 0.393 nan 8.300 nan 0.000 0.512 53 Q N -0.260 119.609 119.800 0.114 0.000 2.457 53 Q HA -0.296 4.040 4.340 -0.007 0.000 0.283 53 Q C -0.896 175.179 176.000 0.125 0.000 1.234 53 Q CA 0.983 56.844 55.803 0.096 0.000 0.877 53 Q CB -2.220 26.568 28.738 0.083 0.000 1.250 53 Q HN 0.606 nan 8.270 nan 0.000 0.481 54 Q N -0.351 119.535 119.800 0.143 0.000 2.495 54 Q HA 0.820 5.156 4.340 -0.007 0.000 0.287 54 Q C -0.544 175.547 176.000 0.152 0.000 1.078 54 Q CA -0.457 55.426 55.803 0.134 0.000 0.793 54 Q CB 2.722 31.530 28.738 0.117 0.000 1.459 54 Q HN 0.367 nan 8.270 nan 0.000 0.422 55 V N -2.554 117.459 119.914 0.165 0.000 3.074 55 V HA 0.697 4.813 4.120 -0.007 0.000 0.314 55 V C -2.677 173.578 176.094 0.269 0.000 1.117 55 V CA -2.612 59.842 62.300 0.257 0.000 1.014 55 V CB 1.027 33.089 31.823 0.398 0.000 1.057 55 V HN 0.595 nan 8.190 nan 0.000 0.438 56 P HA 0.246 nan 4.420 nan 0.000 0.267 56 P C -0.662 176.739 177.300 0.168 0.000 1.201 56 P CA 0.125 63.351 63.100 0.210 0.000 0.775 56 P CB 0.179 31.866 31.700 -0.021 0.000 0.854 57 M N 2.515 122.225 119.600 0.184 0.000 2.322 57 M HA 0.352 4.828 4.480 -0.007 0.000 0.286 57 M C -2.174 174.231 176.300 0.175 0.000 1.111 57 M CA -0.744 54.641 55.300 0.142 0.000 0.941 57 M CB 2.086 34.752 32.600 0.109 0.000 1.671 57 M HN 0.021 nan 8.290 nan 0.000 0.470 58 V N 4.141 124.121 119.914 0.110 0.000 2.588 58 V HA 0.451 4.567 4.120 -0.007 0.000 0.304 58 V C -0.445 175.702 176.094 0.088 0.000 1.042 58 V CA -0.725 61.638 62.300 0.104 0.000 0.877 58 V CB 2.204 34.049 31.823 0.035 0.000 0.996 58 V HN 0.788 nan 8.190 nan 0.000 0.425 59 E N 4.775 125.050 120.200 0.125 0.000 2.130 59 E HA 0.632 4.978 4.350 -0.007 0.000 0.284 59 E C -0.845 175.793 176.600 0.063 0.000 1.018 59 E CA -0.163 56.289 56.400 0.087 0.000 0.817 59 E CB 2.092 31.871 29.700 0.132 0.000 1.078 59 E HN 0.561 nan 8.360 nan 0.000 0.396 60 I N 2.321 122.909 120.570 0.030 0.000 2.722 60 I HA 0.087 4.253 4.170 -0.007 0.000 0.292 60 I C -1.283 174.845 176.117 0.020 0.000 1.267 60 I CA -0.498 60.836 61.300 0.056 0.000 1.036 60 I CB 1.690 39.752 38.000 0.104 0.000 1.281 60 I HN 0.373 nan 8.210 nan 0.000 0.423 61 D N 5.795 126.236 120.400 0.069 0.000 2.686 61 D HA -0.191 4.445 4.640 -0.007 0.000 0.235 61 D C 1.005 177.309 176.300 0.006 0.000 1.160 61 D CA 1.872 55.907 54.000 0.058 0.000 0.645 61 D CB -1.105 39.769 40.800 0.123 0.000 1.039 61 D HN 1.247 nan 8.370 nan 0.000 0.423 62 G N -1.716 107.086 108.800 0.003 0.000 2.205 62 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.261 62 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.261 62 G C 0.436 175.315 174.900 -0.036 0.000 0.980 62 G CA 0.754 45.847 45.100 -0.011 0.000 0.632 62 G HN 0.473 nan 8.290 nan 0.000 0.533 63 M N -0.494 119.067 119.600 -0.066 0.000 2.573 63 M HA 0.549 5.025 4.480 -0.007 0.000 0.309 63 M C 0.180 176.439 176.300 -0.069 0.000 1.202 63 M CA -0.450 54.795 55.300 -0.091 0.000 0.975 63 M CB 1.643 34.141 32.600 -0.169 0.000 1.600 63 M HN -0.068 nan 8.290 nan 0.000 0.479 64 K N 2.380 122.739 120.400 -0.068 0.000 2.499 64 K HA 0.478 4.794 4.320 -0.007 0.000 0.215 64 K C -1.312 175.255 176.600 -0.055 0.000 1.041 64 K CA -0.214 56.043 56.287 -0.049 0.000 1.031 64 K CB 0.548 33.013 32.500 -0.058 0.000 1.479 64 K HN 0.569 nan 8.250 nan 0.000 0.518 65 L N 2.186 123.377 121.223 -0.053 0.000 2.380 65 L HA 0.287 4.623 4.340 -0.007 0.000 0.273 65 L C 0.057 176.932 176.870 0.008 0.000 1.138 65 L CA -0.356 54.458 54.840 -0.043 0.000 0.832 65 L CB 0.969 42.985 42.059 -0.073 0.000 1.124 65 L HN 0.183 nan 8.230 nan 0.000 0.454 66 V N 2.722 122.655 119.914 0.032 0.000 3.126 66 V HA 0.479 4.595 4.120 -0.007 0.000 0.314 66 V C -1.016 175.147 176.094 0.115 0.000 1.138 66 V CA -0.432 61.918 62.300 0.084 0.000 1.034 66 V CB 2.074 33.957 31.823 0.100 0.000 1.075 66 V HN 0.825 nan 8.190 nan 0.000 0.442 67 Q N 1.383 121.257 119.800 0.123 0.000 2.334 67 Q HA -0.128 4.208 4.340 -0.007 0.000 0.295 67 Q C 0.895 176.926 176.000 0.052 0.000 1.179 67 Q CA 0.880 56.739 55.803 0.093 0.000 0.704 67 Q CB -1.418 27.390 28.738 0.117 0.000 0.828 67 Q HN 1.100 nan 8.270 nan 0.000 0.317 68 T N 1.654 116.224 114.554 0.026 0.000 2.594 68 T HA -0.297 4.049 4.350 -0.007 0.000 0.266 68 T C 1.696 176.401 174.700 0.008 0.000 1.070 68 T CA 2.080 64.179 62.100 -0.001 0.000 1.166 68 T CB -0.034 68.822 68.868 -0.020 0.000 0.862 68 T HN 0.479 nan 8.240 nan 0.000 0.436 69 R N 0.567 121.076 120.500 0.015 0.000 2.105 69 R HA -0.012 4.324 4.340 -0.007 0.000 0.239 69 R C 2.795 179.124 176.300 0.047 0.000 1.135 69 R CA 1.222 57.336 56.100 0.023 0.000 0.967 69 R CB -0.468 29.848 30.300 0.027 0.000 0.861 69 R HN 0.449 nan 8.270 nan 0.000 0.442 70 A N 0.930 123.786 122.820 0.059 0.000 1.873 70 A HA -0.145 4.171 4.320 -0.007 0.000 0.215 70 A C 2.091 179.731 177.584 0.095 0.000 1.186 70 A CA 1.217 53.302 52.037 0.080 0.000 0.616 70 A CB -0.428 18.617 19.000 0.074 0.000 0.823 70 A HN 0.192 nan 8.150 nan 0.000 0.442 71 I N -0.374 120.237 120.570 0.069 0.000 2.179 71 I HA -0.272 3.894 4.170 -0.007 0.000 0.242 71 I C 2.434 178.610 176.117 0.098 0.000 1.088 71 I CA 1.213 62.560 61.300 0.078 0.000 1.357 71 I CB -0.401 37.619 38.000 0.033 0.000 1.051 71 I HN 0.280 nan 8.210 nan 0.000 0.409 72 L N 0.485 121.732 121.223 0.040 0.000 2.012 72 L HA -0.242 4.094 4.340 -0.007 0.000 0.210 72 L C 2.374 179.238 176.870 -0.011 0.000 1.073 72 L CA 1.357 56.195 54.840 -0.003 0.000 0.748 72 L CB -0.763 41.270 42.059 -0.043 0.000 0.891 72 L HN 0.326 nan 8.230 nan 0.000 0.431 73 N N -0.699 118.023 118.700 0.036 0.000 2.120 73 N HA -0.249 4.487 4.740 -0.007 0.000 0.188 73 N C 1.731 177.337 175.510 0.159 0.000 1.024 73 N CA 1.328 54.432 53.050 0.090 0.000 0.852 73 N CB -0.548 38.068 38.487 0.214 0.000 1.003 73 N HN 0.308 nan 8.380 nan 0.000 0.424 74 Y N 1.575 121.910 120.300 0.058 0.000 2.128 74 Y HA -0.089 4.457 4.550 -0.007 0.000 0.284 74 Y C 2.181 178.098 175.900 0.028 0.000 1.154 74 Y CA 1.384 59.510 58.100 0.044 0.000 1.149 74 Y CB -0.394 38.082 38.460 0.026 0.000 0.976 74 Y HN -0.004 nan 8.280 nan 0.000 0.505 75 I N -0.235 120.375 120.570 0.066 0.000 2.252 75 I HA -0.310 3.856 4.170 -0.007 0.000 0.245 75 I C 2.643 178.780 176.117 0.034 0.000 1.102 75 I CA 1.122 62.463 61.300 0.069 0.000 1.385 75 I CB -0.757 37.339 38.000 0.160 0.000 1.064 75 I HN 0.321 nan 8.210 nan 0.000 0.414 76 A N 0.172 122.975 122.820 -0.028 0.000 1.902 76 A HA -0.196 4.120 4.320 -0.007 0.000 0.217 76 A C 2.494 180.095 177.584 0.029 0.000 1.181 76 A CA 2.265 54.264 52.037 -0.064 0.000 0.623 76 A CB -0.665 18.115 19.000 -0.367 0.000 0.818 76 A HN 0.388 nan 8.150 nan 0.000 0.443 77 S N -0.607 115.126 115.700 0.056 0.000 2.345 77 S HA -0.132 4.334 4.470 -0.007 0.000 0.220 77 S C 2.004 176.490 174.600 -0.191 0.000 1.031 77 S CA 1.439 59.645 58.200 0.010 0.000 0.996 77 S CB -0.288 62.900 63.200 -0.021 0.000 0.882 77 S HN 0.675 nan 8.310 nan 0.000 0.445 78 K N 0.343 120.484 120.400 -0.431 0.000 2.059 78 K HA -0.179 4.137 4.320 -0.007 0.000 0.212 78 K C 0.773 176.991 176.600 -0.635 0.000 1.050 78 K CA 1.632 57.517 56.287 -0.671 0.000 0.927 78 K CB -0.241 31.618 32.500 -1.068 0.000 0.714 78 K HN 0.402 nan 8.250 nan 0.000 0.447 79 Y N 0.757 120.991 120.300 -0.110 0.000 2.583 79 Y HA 0.221 4.768 4.550 -0.005 0.000 0.294 79 Y C -0.385 175.481 175.900 -0.056 0.000 1.170 79 Y CA -0.113 57.944 58.100 -0.072 0.000 1.265 79 Y CB -0.672 37.748 38.460 -0.066 0.000 1.119 79 Y HN 0.216 nan 8.280 nan 0.000 0.522 80 N N 0.419 119.127 118.700 0.012 0.000 2.738 80 N HA -0.223 4.513 4.740 -0.007 0.000 0.249 80 N C -0.411 175.117 175.510 0.030 0.000 1.047 80 N CA 0.316 53.375 53.050 0.016 0.000 0.707 80 N CB -1.334 37.154 38.487 0.001 0.000 0.937 80 N HN 0.381 nan 8.380 nan 0.000 0.545 81 L N -0.404 120.848 121.223 0.048 0.000 3.202 81 L HA 0.212 4.548 4.340 -0.007 0.000 0.278 81 L C 0.053 176.951 176.870 0.047 0.000 1.268 81 L CA -0.131 54.719 54.840 0.017 0.000 1.034 81 L CB 0.239 42.294 42.059 -0.007 0.000 1.407 81 L HN 0.270 nan 8.230 nan 0.000 0.581 82 Y N 1.030 121.307 120.300 -0.038 0.000 2.713 82 Y HA 0.526 5.072 4.550 -0.006 0.000 0.269 82 Y C 0.964 176.839 175.900 -0.042 0.000 1.106 82 Y CA -0.599 57.478 58.100 -0.038 0.000 1.174 82 Y CB 0.193 38.627 38.460 -0.044 0.000 1.186 82 Y HN 0.202 nan 8.280 nan 0.000 0.555 83 G N 1.569 110.454 108.800 0.141 0.000 2.782 83 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.228 83 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.228 83 G C 0.634 175.535 174.900 0.002 0.000 1.372 83 G CA -0.010 45.121 45.100 0.053 0.000 0.862 83 G HN 0.454 nan 8.290 nan 0.000 0.547 84 K N -0.525 119.863 120.400 -0.020 0.000 2.360 84 K HA 0.447 4.763 4.320 -0.007 0.000 0.196 84 K C 0.435 177.006 176.600 -0.049 0.000 1.049 84 K CA 1.139 57.406 56.287 -0.033 0.000 1.049 84 K CB 0.488 32.972 32.500 -0.025 0.000 0.881 84 K HN 0.912 nan 8.250 nan 0.000 0.542 85 D N -1.112 119.252 120.400 -0.060 0.000 2.692 85 D HA 0.052 4.688 4.640 -0.007 0.000 0.303 85 D C 0.544 176.788 176.300 -0.092 0.000 1.278 85 D CA -0.830 53.128 54.000 -0.071 0.000 0.852 85 D CB 0.191 40.962 40.800 -0.048 0.000 1.375 85 D HN -0.082 nan 8.370 nan 0.000 0.453 86 I N 0.020 120.537 120.570 -0.087 0.000 2.194 86 I HA -0.277 3.889 4.170 -0.007 0.000 0.246 86 I C 1.702 177.774 176.117 -0.075 0.000 1.093 86 I CA 1.409 62.654 61.300 -0.092 0.000 1.355 86 I CB -0.007 37.952 38.000 -0.068 0.000 1.046 86 I HN 0.353 nan 8.210 nan 0.000 0.413 87 K N 0.222 120.591 120.400 -0.053 0.000 2.103 87 K HA -0.146 4.170 4.320 -0.007 0.000 0.204 87 K C 1.923 178.495 176.600 -0.046 0.000 1.052 87 K CA 1.301 57.563 56.287 -0.041 0.000 0.945 87 K CB -0.086 32.400 32.500 -0.024 0.000 0.722 87 K HN 0.462 nan 8.250 nan 0.000 0.443 88 E N 0.481 120.654 120.200 -0.044 0.000 2.150 88 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 88 E C 2.008 178.586 176.600 -0.037 0.000 0.985 88 E CA 0.698 57.078 56.400 -0.034 0.000 0.814 88 E CB 0.082 29.772 29.700 -0.016 0.000 0.752 88 E HN 0.218 nan 8.360 nan 0.000 0.466 89 R N 0.393 120.857 120.500 -0.059 0.000 2.115 89 R HA -0.045 4.291 4.340 -0.007 0.000 0.230 89 R C 2.329 178.620 176.300 -0.015 0.000 1.111 89 R CA 0.904 56.975 56.100 -0.048 0.000 0.976 89 R CB -0.185 29.953 30.300 -0.271 0.000 0.870 89 R HN 0.076 nan 8.270 nan 0.000 0.445 90 A N 1.353 124.139 122.820 -0.057 0.000 1.902 90 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 90 A C 2.172 179.683 177.584 -0.121 0.000 1.181 90 A CA 1.069 53.072 52.037 -0.056 0.000 0.623 90 A CB -0.456 18.515 19.000 -0.047 0.000 0.818 90 A HN 0.151 nan 8.150 nan 0.000 0.443 91 L N -0.655 120.446 121.223 -0.203 0.000 2.027 91 L HA -0.161 4.175 4.340 -0.007 0.000 0.206 91 L C 2.524 178.957 176.870 -0.728 0.000 1.074 91 L CA 1.235 55.763 54.840 -0.520 0.000 0.745 91 L CB -0.599 41.194 42.059 -0.443 0.000 0.898 91 L HN 0.362 nan 8.230 nan 0.000 0.433 92 I N 0.038 120.424 120.570 -0.307 0.000 2.127 92 I HA -0.334 3.832 4.170 -0.007 0.000 0.241 92 I C 2.218 178.324 176.117 -0.018 0.000 1.075 92 I CA 1.409 62.645 61.300 -0.106 0.000 1.334 92 I CB -0.439 37.621 38.000 0.100 0.000 1.040 92 I HN 0.295 nan 8.210 nan 0.000 0.405 93 D N 0.399 120.824 120.400 0.042 0.000 2.104 93 D HA -0.237 4.399 4.640 -0.007 0.000 0.194 93 D C 2.095 178.437 176.300 0.070 0.000 0.994 93 D CA 1.362 55.410 54.000 0.079 0.000 0.830 93 D CB -0.290 40.567 40.800 0.095 0.000 0.959 93 D HN 0.318 nan 8.370 nan 0.000 0.452 94 M N -0.301 119.311 119.600 0.021 0.000 2.080 94 M HA -0.247 4.229 4.480 -0.007 0.000 0.260 94 M C 1.854 178.333 176.300 0.298 0.000 1.068 94 M CA 1.468 56.831 55.300 0.106 0.000 1.109 94 M CB -0.069 32.564 32.600 0.055 0.000 1.342 94 M HN -0.016 nan 8.290 nan 0.000 0.405 95 Y N 0.539 120.956 120.300 0.194 0.000 2.163 95 Y HA -0.155 4.391 4.550 -0.007 0.000 0.288 95 Y C 3.008 179.060 175.900 0.253 0.000 1.136 95 Y CA 1.812 60.108 58.100 0.327 0.000 1.147 95 Y CB -1.962 36.675 38.460 0.295 0.000 0.987 95 Y HN 0.466 nan 8.280 nan 0.000 0.509 96 T N -2.001 112.717 114.554 0.272 0.000 2.821 96 T HA -0.130 4.217 4.350 -0.007 0.000 0.267 96 T C 1.628 176.402 174.700 0.123 0.000 1.046 96 T CA 1.338 63.513 62.100 0.125 0.000 1.139 96 T CB -0.216 68.674 68.868 0.036 0.000 0.871 96 T HN 0.151 nan 8.240 nan 0.000 0.454 97 E N 1.475 121.760 120.200 0.142 0.000 2.110 97 E HA -0.031 4.315 4.350 -0.007 0.000 0.193 97 E C 2.526 179.218 176.600 0.153 0.000 0.988 97 E CA 1.305 57.776 56.400 0.119 0.000 0.804 97 E CB -0.952 28.814 29.700 0.109 0.000 0.745 97 E HN 0.703 nan 8.360 nan 0.000 0.458 98 G N 0.911 109.862 108.800 0.253 0.000 2.421 98 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.216 98 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.216 98 G C 1.709 176.730 174.900 0.202 0.000 1.171 98 G CA 0.925 46.227 45.100 0.336 0.000 0.775 98 G HN 0.163 nan 8.290 nan 0.000 0.543 99 M N 0.876 120.616 119.600 0.234 0.000 2.108 99 M HA -0.064 4.412 4.480 -0.007 0.000 0.261 99 M C 3.035 179.300 176.300 -0.059 0.000 1.066 99 M CA 1.496 56.813 55.300 0.028 0.000 1.107 99 M CB -0.269 32.292 32.600 -0.066 0.000 1.356 99 M HN 0.320 nan 8.290 nan 0.000 0.406 100 A N 0.286 123.099 122.820 -0.011 0.000 1.933 100 A HA -0.189 4.127 4.320 -0.007 0.000 0.218 100 A C 1.694 179.254 177.584 -0.040 0.000 1.175 100 A CA 2.027 54.052 52.037 -0.020 0.000 0.628 100 A CB -0.698 18.306 19.000 0.006 0.000 0.814 100 A HN 0.390 nan 8.150 nan 0.000 0.444 101 D N -0.463 119.915 120.400 -0.037 0.000 2.097 101 D HA -0.130 4.506 4.640 -0.007 0.000 0.195 101 D C 1.835 178.045 176.300 -0.149 0.000 0.989 101 D CA 1.300 55.276 54.000 -0.040 0.000 0.827 101 D CB -0.427 40.413 40.800 0.067 0.000 0.966 101 D HN 0.347 nan 8.370 nan 0.000 0.456 102 L N 1.118 122.104 121.223 -0.395 0.000 2.056 102 L HA -0.125 4.211 4.340 -0.007 0.000 0.207 102 L C 1.731 178.497 176.870 -0.172 0.000 1.078 102 L CA 1.662 56.245 54.840 -0.428 0.000 0.749 102 L CB -0.905 40.733 42.059 -0.703 0.000 0.901 102 L HN -0.078 nan 8.230 nan 0.000 0.433 103 N N -0.433 118.197 118.700 -0.117 0.000 2.104 103 N HA -0.274 4.462 4.740 -0.007 0.000 0.190 103 N C 1.886 177.378 175.510 -0.030 0.000 1.024 103 N CA 1.483 54.516 53.050 -0.028 0.000 0.853 103 N CB -0.140 38.351 38.487 0.007 0.000 1.008 103 N HN 0.443 nan 8.380 nan 0.000 0.424 104 E N -0.007 120.172 120.200 -0.035 0.000 2.118 104 E HA -0.145 4.201 4.350 -0.007 0.000 0.195 104 E C 1.934 178.522 176.600 -0.020 0.000 0.992 104 E CA 1.378 57.766 56.400 -0.020 0.000 0.804 104 E CB -0.174 29.519 29.700 -0.013 0.000 0.741 104 E HN 0.477 nan 8.360 nan 0.000 0.458 105 M N -0.496 119.089 119.600 -0.026 0.000 2.086 105 M HA -0.134 4.342 4.480 -0.007 0.000 0.261 105 M C 2.176 178.465 176.300 -0.019 0.000 1.067 105 M CA 1.421 56.711 55.300 -0.016 0.000 1.116 105 M CB -0.274 32.318 32.600 -0.014 0.000 1.348 105 M HN 0.168 nan 8.290 nan 0.000 0.407 106 I N -0.226 120.327 120.570 -0.028 0.000 2.252 106 I HA -0.260 3.906 4.170 -0.007 0.000 0.245 106 I C 2.361 178.451 176.117 -0.044 0.000 1.102 106 I CA 0.694 61.975 61.300 -0.031 0.000 1.385 106 I CB -0.366 37.618 38.000 -0.027 0.000 1.064 106 I HN 0.249 nan 8.210 nan 0.000 0.414 107 L N 0.829 122.024 121.223 -0.048 0.000 2.079 107 L HA -0.156 4.180 4.340 -0.007 0.000 0.210 107 L C 2.080 178.941 176.870 -0.016 0.000 1.081 107 L CA 1.920 56.734 54.840 -0.043 0.000 0.752 107 L CB -0.361 41.681 42.059 -0.027 0.000 0.896 107 L HN 0.168 nan 8.230 nan 0.000 0.433 108 L N -1.577 119.639 121.223 -0.011 0.000 2.558 108 L HA -0.033 4.303 4.340 -0.007 0.000 0.225 108 L C 2.154 179.022 176.870 -0.003 0.000 1.128 108 L CA -0.314 54.524 54.840 -0.003 0.000 0.868 108 L CB -0.392 41.665 42.059 -0.002 0.000 1.006 108 L HN 0.268 nan 8.230 nan 0.000 0.454 109 L N 2.107 123.326 121.223 -0.007 0.000 1.997 109 L HA -0.158 4.178 4.340 -0.007 0.000 0.216 109 L C -0.344 176.525 176.870 -0.001 0.000 1.074 109 L CA 2.363 57.200 54.840 -0.005 0.000 0.763 109 L CB -1.427 40.628 42.059 -0.008 0.000 0.890 109 L HN 0.162 nan 8.230 nan 0.000 0.434 110 P HA -0.147 nan 4.420 nan 0.000 0.236 110 P C 1.595 178.897 177.300 0.003 0.000 1.172 110 P CA 1.231 64.333 63.100 0.003 0.000 0.759 110 P CB -0.029 31.675 31.700 0.007 0.000 0.843 111 L N -1.657 119.567 121.223 0.002 0.000 2.590 111 L HA 0.131 4.467 4.340 -0.007 0.000 0.227 111 L C 1.215 178.086 176.870 0.001 0.000 1.099 111 L CA -0.094 54.747 54.840 0.001 0.000 0.872 111 L CB -0.151 41.909 42.059 0.001 0.000 1.088 111 L HN -0.113 nan 8.230 nan 0.000 0.479 112 C N 1.412 120.713 119.300 0.001 0.000 2.653 112 C HA 0.117 4.573 4.460 -0.007 0.000 0.421 112 C C 1.232 176.223 174.990 0.001 0.000 1.334 112 C CA -0.699 58.319 59.018 0.001 0.000 1.885 112 C CB -0.301 27.440 27.740 0.001 0.000 2.645 112 C HN 0.309 nan 8.230 nan 0.000 0.601 113 R N 4.377 124.878 120.500 0.001 0.000 2.643 113 R HA 0.098 4.434 4.340 -0.007 0.000 0.270 113 R C -1.090 175.211 176.300 0.001 0.000 1.061 113 R CA -0.697 55.404 56.100 0.001 0.000 1.107 113 R CB 0.243 30.544 30.300 0.001 0.000 0.999 113 R HN 0.593 nan 8.270 nan 0.000 0.460 114 P HA -0.205 nan 4.420 nan 0.000 0.217 114 P C 0.039 177.340 177.300 0.002 0.000 1.148 114 P CA 1.627 64.728 63.100 0.002 0.000 0.834 114 P CB 0.251 31.953 31.700 0.002 0.000 0.783 115 E N 0.370 120.571 120.200 0.002 0.000 2.418 115 E HA -0.137 4.209 4.350 -0.007 0.000 0.197 115 E C 1.673 178.275 176.600 0.002 0.000 1.026 115 E CA 0.895 57.296 56.400 0.002 0.000 0.862 115 E CB -0.635 29.066 29.700 0.001 0.000 0.799 115 E HN 0.610 nan 8.360 nan 0.000 0.518 116 E N 0.248 120.449 120.200 0.002 0.000 2.511 116 E HA 0.163 4.509 4.350 -0.007 0.000 0.209 116 E C 1.475 178.076 176.600 0.002 0.000 0.986 116 E CA -0.258 56.143 56.400 0.002 0.000 0.974 116 E CB 0.096 29.797 29.700 0.002 0.000 1.030 116 E HN -0.023 nan 8.360 nan 0.000 0.490 117 K N 1.689 122.091 120.400 0.002 0.000 2.001 117 K HA -0.205 4.111 4.320 -0.007 0.000 0.214 117 K C 1.351 177.953 176.600 0.003 0.000 1.050 117 K CA 2.318 58.607 56.287 0.003 0.000 0.934 117 K CB -0.081 32.420 32.500 0.003 0.000 0.718 117 K HN -0.028 nan 8.250 nan 0.000 0.443 118 D N -0.197 120.205 120.400 0.003 0.000 2.149 118 D HA -0.218 4.418 4.640 -0.007 0.000 0.194 118 D C 1.678 177.980 176.300 0.003 0.000 1.001 118 D CA 1.656 55.658 54.000 0.004 0.000 0.849 118 D CB -0.305 40.497 40.800 0.004 0.000 0.939 118 D HN 0.396 nan 8.370 nan 0.000 0.449 119 A N 0.373 123.195 122.820 0.003 0.000 1.898 119 A HA -0.177 4.139 4.320 -0.007 0.000 0.216 119 A C 2.085 179.671 177.584 0.003 0.000 1.181 119 A CA 1.247 53.286 52.037 0.003 0.000 0.620 119 A CB -0.257 18.745 19.000 0.003 0.000 0.819 119 A HN -0.026 nan 8.150 nan 0.000 0.442 120 K N -0.008 120.394 120.400 0.003 0.000 2.002 120 K HA -0.055 4.261 4.320 -0.007 0.000 0.209 120 K C 1.860 178.461 176.600 0.002 0.000 1.048 120 K CA 1.467 57.756 56.287 0.003 0.000 0.930 120 K CB -0.633 31.869 32.500 0.003 0.000 0.714 120 K HN 0.585 nan 8.250 nan 0.000 0.438 121 I N 0.855 121.426 120.570 0.002 0.000 2.194 121 I HA -0.327 3.839 4.170 -0.007 0.000 0.246 121 I C 2.363 178.480 176.117 -0.001 0.000 1.093 121 I CA 1.366 62.667 61.300 0.001 0.000 1.355 121 I CB -0.348 37.654 38.000 0.003 0.000 1.046 121 I HN 0.107 nan 8.210 nan 0.000 0.413 122 A N 0.528 123.348 122.820 0.001 0.000 1.902 122 A HA -0.233 4.083 4.320 -0.007 0.000 0.217 122 A C 2.241 179.825 177.584 -0.001 0.000 1.181 122 A CA 1.618 53.655 52.037 0.000 0.000 0.623 122 A CB -0.817 18.184 19.000 0.002 0.000 0.818 122 A HN 0.385 nan 8.150 nan 0.000 0.443 123 L N -0.010 121.214 121.223 0.002 0.000 2.046 123 L HA -0.110 4.226 4.340 -0.007 0.000 0.208 123 L C 2.248 179.122 176.870 0.007 0.000 1.077 123 L CA 1.706 56.549 54.840 0.005 0.000 0.747 123 L CB -0.463 41.601 42.059 0.010 0.000 0.896 123 L HN 0.448 nan 8.230 nan 0.000 0.432 124 I N -0.659 119.912 120.570 0.002 0.000 2.163 124 I HA -0.341 3.825 4.170 -0.007 0.000 0.243 124 I C 2.445 178.544 176.117 -0.031 0.000 1.085 124 I CA 1.466 62.763 61.300 -0.006 0.000 1.347 124 I CB -0.361 37.630 38.000 -0.014 0.000 1.044 124 I HN 0.274 nan 8.210 nan 0.000 0.408 125 K N 0.168 120.549 120.400 -0.031 0.000 2.026 125 K HA -0.220 4.096 4.320 -0.007 0.000 0.208 125 K C 2.147 178.719 176.600 -0.046 0.000 1.048 125 K CA 1.242 57.501 56.287 -0.047 0.000 0.929 125 K CB -0.242 32.246 32.500 -0.021 0.000 0.713 125 K HN 0.274 nan 8.250 nan 0.000 0.439 126 E N 1.587 121.774 120.200 -0.022 0.000 2.051 126 E HA -0.199 4.147 4.350 -0.007 0.000 0.192 126 E C 1.784 178.369 176.600 -0.025 0.000 0.991 126 E CA 1.339 57.730 56.400 -0.015 0.000 0.799 126 E CB 0.196 29.891 29.700 -0.008 0.000 0.748 126 E HN 0.075 nan 8.360 nan 0.000 0.449 127 K N 0.001 120.394 120.400 -0.013 0.000 2.148 127 K HA -0.055 4.261 4.320 -0.007 0.000 0.204 127 K C 2.209 178.813 176.600 0.007 0.000 1.050 127 K CA 1.232 57.519 56.287 -0.000 0.000 0.942 127 K CB -0.525 32.028 32.500 0.090 0.000 0.724 127 K HN 0.162 nan 8.250 nan 0.000 0.446 128 T N 1.319 115.838 114.554 -0.060 0.000 2.746 128 T HA -0.101 4.245 4.350 -0.007 0.000 0.267 128 T C 1.840 176.307 174.700 -0.388 0.000 1.039 128 T CA 1.426 63.349 62.100 -0.295 0.000 1.142 128 T CB 0.036 68.588 68.868 -0.527 0.000 0.866 128 T HN 0.232 nan 8.240 nan 0.000 0.444 129 K N 0.912 121.213 120.400 -0.167 0.000 2.186 129 K HA 0.058 4.374 4.320 -0.007 0.000 0.202 129 K C 2.504 179.179 176.600 0.126 0.000 1.052 129 K CA 1.099 57.416 56.287 0.050 0.000 0.965 129 K CB 0.157 32.728 32.500 0.118 0.000 0.746 129 K HN 0.342 nan 8.250 nan 0.000 0.457 130 S N -0.507 115.203 115.700 0.017 0.000 2.505 130 S HA 0.135 4.601 4.470 -0.007 0.000 0.216 130 S C 1.770 176.324 174.600 -0.077 0.000 1.018 130 S CA -0.220 57.983 58.200 0.004 0.000 0.911 130 S CB 0.406 63.596 63.200 -0.016 0.000 0.818 130 S HN 0.092 nan 8.310 nan 0.000 0.497 131 R N -0.410 119.988 120.500 -0.170 0.000 2.086 131 R HA 0.397 4.733 4.340 -0.007 0.000 0.194 131 R C 1.543 177.575 176.300 -0.447 0.000 1.312 131 R CA 0.525 56.399 56.100 -0.378 0.000 1.145 131 R CB -0.634 29.291 30.300 -0.625 0.000 1.050 131 R HN 0.318 nan 8.270 nan 0.000 0.479 132 Y N -0.333 119.902 120.300 -0.109 0.000 2.153 132 Y HA 0.019 4.565 4.550 -0.006 0.000 0.289 132 Y C 2.012 177.921 175.900 0.014 0.000 1.119 132 Y CA 1.088 59.136 58.100 -0.088 0.000 1.116 132 Y CB -0.543 37.967 38.460 0.083 0.000 1.004 132 Y HN -0.001 nan 8.280 nan 0.000 0.501 133 F N -0.021 119.844 119.950 -0.141 0.000 2.126 133 F HA -0.121 4.402 4.527 -0.006 0.000 0.299 133 F C -0.504 175.059 175.800 -0.394 0.000 1.096 133 F CA 0.699 58.400 58.000 -0.498 0.000 1.255 133 F CB -2.408 35.755 39.000 -1.394 0.000 0.997 133 F HN 0.082 nan 8.300 nan 0.000 0.479 134 P HA -0.151 nan 4.420 nan 0.000 0.215 134 P C 1.671 178.961 177.300 -0.016 0.000 1.153 134 P CA 2.349 65.549 63.100 0.168 0.000 0.853 134 P CB -0.180 31.602 31.700 0.137 0.000 0.788 135 A N -1.146 121.562 122.820 -0.188 0.000 1.883 135 A HA -0.201 4.115 4.320 -0.007 0.000 0.217 135 A C 1.904 179.263 177.584 -0.375 0.000 1.186 135 A CA 1.675 53.505 52.037 -0.346 0.000 0.624 135 A CB -1.827 16.834 19.000 -0.565 0.000 0.822 135 A HN 0.083 nan 8.150 nan 0.000 0.444 136 F N -0.294 119.593 119.950 -0.104 0.000 2.259 136 F HA 0.014 4.538 4.527 -0.006 0.000 0.298 136 F C 2.265 177.968 175.800 -0.162 0.000 1.088 136 F CA 1.272 59.158 58.000 -0.190 0.000 1.358 136 F CB -0.617 38.274 39.000 -0.183 0.000 1.040 136 F HN 0.314 nan 8.300 nan 0.000 0.505 137 E N 1.034 121.267 120.200 0.055 0.000 2.072 137 E HA -0.205 4.141 4.350 -0.007 0.000 0.191 137 E C 2.217 178.817 176.600 -0.001 0.000 0.985 137 E CA 1.402 57.839 56.400 0.062 0.000 0.801 137 E CB -0.185 29.650 29.700 0.225 0.000 0.750 137 E HN 0.269 nan 8.360 nan 0.000 0.452 138 K N -0.041 120.348 120.400 -0.018 0.000 2.032 138 K HA -0.163 4.153 4.320 -0.007 0.000 0.209 138 K C 2.150 178.690 176.600 -0.101 0.000 1.048 138 K CA 1.605 57.861 56.287 -0.051 0.000 0.927 138 K CB -0.378 32.090 32.500 -0.054 0.000 0.712 138 K HN 0.203 nan 8.250 nan 0.000 0.441 139 V N 0.912 120.747 119.914 -0.132 0.000 2.427 139 V HA -0.179 3.937 4.120 -0.007 0.000 0.248 139 V C 1.935 177.809 176.094 -0.366 0.000 1.051 139 V CA 1.530 63.725 62.300 -0.175 0.000 1.048 139 V CB -0.256 31.452 31.823 -0.192 0.000 0.666 139 V HN 0.351 nan 8.190 nan 0.000 0.456 140 L N -0.086 120.981 121.223 -0.261 0.000 2.141 140 L HA -0.140 4.197 4.340 -0.007 0.000 0.209 140 L C 2.729 179.414 176.870 -0.308 0.000 1.094 140 L CA 1.962 56.623 54.840 -0.298 0.000 0.763 140 L CB -0.574 41.428 42.059 -0.096 0.000 0.908 140 L HN 0.441 nan 8.230 nan 0.000 0.437 141 Q N 0.262 119.947 119.800 -0.191 0.000 2.172 141 Q HA -0.163 4.173 4.340 -0.007 0.000 0.200 141 Q C 2.320 178.240 176.000 -0.133 0.000 0.964 141 Q CA 1.861 57.593 55.803 -0.119 0.000 0.855 141 Q CB -0.127 28.573 28.738 -0.064 0.000 0.918 141 Q HN 0.511 nan 8.270 nan 0.000 0.444 142 S N -0.430 115.157 115.700 -0.189 0.000 2.399 142 S HA -0.201 4.265 4.470 -0.007 0.000 0.231 142 S C 1.323 175.902 174.600 -0.035 0.000 1.022 142 S CA 1.389 59.525 58.200 -0.107 0.000 0.983 142 S CB -0.552 62.603 63.200 -0.074 0.000 0.803 142 S HN 0.817 nan 8.310 nan 0.000 0.480 143 H N -2.111 116.982 119.070 0.039 0.000 3.170 143 H HA 0.544 5.095 4.556 -0.007 0.000 0.264 143 H C 1.366 176.712 175.328 0.030 0.000 1.113 143 H CA -0.339 55.733 56.048 0.040 0.000 1.194 143 H CB -0.503 29.294 29.762 0.058 0.000 1.553 143 H HN 0.407 nan 8.280 nan 0.000 0.538 144 G N 0.673 109.564 108.800 0.153 0.000 2.203 144 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.263 144 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.263 144 G C -0.073 174.945 174.900 0.197 0.000 1.012 144 G CA 0.645 45.825 45.100 0.133 0.000 0.749 144 G HN 0.615 nan 8.290 nan 0.000 0.512 145 Q N -1.004 119.051 119.800 0.425 0.000 2.205 145 Q HA 0.457 4.793 4.340 -0.007 0.000 0.249 145 Q C 0.684 176.733 176.000 0.081 0.000 0.948 145 Q CA -0.720 55.183 55.803 0.167 0.000 0.895 145 Q CB 0.823 29.545 28.738 -0.026 0.000 1.249 145 Q HN 0.111 nan 8.270 nan 0.000 0.458 146 D N -0.302 120.043 120.400 -0.092 0.000 2.264 146 D HA -0.070 4.566 4.640 -0.007 0.000 0.208 146 D C -0.545 175.426 176.300 -0.548 0.000 0.966 146 D CA 1.414 55.199 54.000 -0.359 0.000 0.864 146 D CB 0.186 40.644 40.800 -0.570 0.000 0.933 146 D HN 0.277 nan 8.370 nan 0.000 0.499 147 Y N -1.004 119.334 120.300 0.063 0.000 2.549 147 Y HA 0.350 4.895 4.550 -0.008 0.000 0.339 147 Y C 1.141 177.118 175.900 0.128 0.000 1.053 147 Y CA -0.915 57.224 58.100 0.065 0.000 1.105 147 Y CB 1.169 39.645 38.460 0.027 0.000 1.258 147 Y HN -0.344 nan 8.280 nan 0.000 0.478 148 L N 0.599 122.016 121.223 0.324 0.000 2.046 148 L HA -0.030 4.306 4.340 -0.007 0.000 0.208 148 L C -0.191 176.926 176.870 0.411 0.000 1.077 148 L CA 1.050 56.113 54.840 0.371 0.000 0.747 148 L CB -0.188 42.062 42.059 0.318 0.000 0.896 148 L HN 0.315 nan 8.230 nan 0.000 0.432 149 V N -1.460 118.609 119.914 0.258 0.000 2.841 149 V HA 0.530 4.646 4.120 -0.007 0.000 0.310 149 V C 0.742 176.868 176.094 0.054 0.000 1.090 149 V CA -0.342 62.051 62.300 0.155 0.000 0.930 149 V CB 1.406 33.315 31.823 0.142 0.000 1.014 149 V HN 0.320 nan 8.190 nan 0.000 0.425 150 G N 3.659 112.462 108.800 0.005 0.000 2.200 150 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.267 150 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.267 150 G C 0.607 175.497 174.900 -0.017 0.000 0.993 150 G CA 1.141 46.233 45.100 -0.014 0.000 0.701 150 G HN 1.697 nan 8.290 nan 0.000 0.524 151 N N -1.223 117.468 118.700 -0.015 0.000 2.716 151 N HA -0.209 4.527 4.740 -0.007 0.000 0.250 151 N C -0.031 175.547 175.510 0.114 0.000 1.033 151 N CA 2.361 55.454 53.050 0.072 0.000 0.727 151 N CB -0.844 37.653 38.487 0.016 0.000 0.950 151 N HN 1.214 nan 8.380 nan 0.000 0.541 152 K N -0.059 120.329 120.400 -0.020 0.000 2.557 152 K HA 0.367 4.683 4.320 -0.007 0.000 0.261 152 K C -1.011 175.202 176.600 -0.645 0.000 0.932 152 K CA -0.931 55.149 56.287 -0.344 0.000 0.829 152 K CB 0.731 33.133 32.500 -0.163 0.000 1.358 152 K HN 0.044 nan 8.250 nan 0.000 0.430 153 L N 3.167 123.743 121.223 -1.078 0.000 2.578 153 L HA 0.191 4.527 4.340 -0.007 0.000 0.279 153 L C -0.620 176.099 176.870 -0.253 0.000 1.227 153 L CA 1.369 55.780 54.840 -0.714 0.000 0.900 153 L CB 0.459 42.222 42.059 -0.493 0.000 1.144 153 L HN 0.775 nan 8.230 nan 0.000 0.496 154 S N 3.783 119.421 115.700 -0.104 0.000 2.671 154 S HA 0.524 4.990 4.470 -0.007 0.000 0.277 154 S C 0.683 175.268 174.600 -0.026 0.000 1.165 154 S CA -0.410 57.766 58.200 -0.041 0.000 0.822 154 S CB 1.174 64.376 63.200 0.004 0.000 1.150 154 S HN 0.778 nan 8.310 nan 0.000 0.479 155 R N 0.310 120.774 120.500 -0.061 0.000 2.159 155 R HA 0.001 4.337 4.340 -0.007 0.000 0.237 155 R C 1.962 178.225 176.300 -0.062 0.000 1.131 155 R CA 1.502 57.548 56.100 -0.089 0.000 0.982 155 R CB -1.113 29.072 30.300 -0.191 0.000 0.868 155 R HN 0.650 nan 8.270 nan 0.000 0.453 156 A N 1.997 124.807 122.820 -0.016 0.000 1.933 156 A HA -0.171 4.146 4.320 -0.007 0.000 0.218 156 A C 1.609 179.183 177.584 -0.018 0.000 1.175 156 A CA 1.683 53.733 52.037 0.022 0.000 0.628 156 A CB -0.342 18.755 19.000 0.162 0.000 0.814 156 A HN 0.370 nan 8.150 nan 0.000 0.444 157 D N 0.018 120.436 120.400 0.031 0.000 2.117 157 D HA -0.099 4.537 4.640 -0.007 0.000 0.198 157 D C 1.917 178.214 176.300 -0.005 0.000 0.982 157 D CA 1.266 55.290 54.000 0.041 0.000 0.828 157 D CB -0.287 40.614 40.800 0.168 0.000 0.967 157 D HN 0.518 nan 8.370 nan 0.000 0.464 158 I N 1.060 121.634 120.570 0.007 0.000 2.252 158 I HA -0.224 3.943 4.170 -0.007 0.000 0.245 158 I C 2.496 178.536 176.117 -0.129 0.000 1.102 158 I CA 0.750 62.062 61.300 0.021 0.000 1.385 158 I CB -0.091 37.944 38.000 0.058 0.000 1.064 158 I HN -0.130 nan 8.210 nan 0.000 0.414 159 S N 0.754 116.357 115.700 -0.162 0.000 2.356 159 S HA -0.167 4.299 4.470 -0.007 0.000 0.223 159 S C 1.911 176.308 174.600 -0.338 0.000 1.032 159 S CA 1.221 59.269 58.200 -0.253 0.000 1.005 159 S CB -0.417 62.677 63.200 -0.177 0.000 0.867 159 S HN 0.290 nan 8.310 nan 0.000 0.449 160 L N 2.026 123.064 121.223 -0.308 0.000 2.012 160 L HA -0.054 4.282 4.340 -0.007 0.000 0.210 160 L C 2.198 178.859 176.870 -0.348 0.000 1.073 160 L CA 1.657 56.264 54.840 -0.388 0.000 0.748 160 L CB -0.862 40.932 42.059 -0.441 0.000 0.891 160 L HN 0.138 nan 8.230 nan 0.000 0.431 161 V N 0.067 119.817 119.914 -0.273 0.000 2.343 161 V HA -0.310 3.806 4.120 -0.007 0.000 0.247 161 V C 2.608 178.495 176.094 -0.344 0.000 1.051 161 V CA 1.945 64.126 62.300 -0.199 0.000 1.036 161 V CB -0.757 31.078 31.823 0.019 0.000 0.654 161 V HN 0.672 nan 8.190 nan 0.000 0.451 162 E N 0.070 119.773 120.200 -0.829 0.000 2.085 162 E HA -0.291 4.055 4.350 -0.007 0.000 0.194 162 E C 2.187 178.191 176.600 -0.994 0.000 0.994 162 E CA 1.753 57.295 56.400 -1.431 0.000 0.801 162 E CB -0.201 28.322 29.700 -1.961 0.000 0.743 162 E HN 0.451 nan 8.360 nan 0.000 0.453 163 L N 1.017 121.864 121.223 -0.627 0.000 2.083 163 L HA -0.121 4.215 4.340 -0.007 0.000 0.209 163 L C 2.198 178.956 176.870 -0.187 0.000 1.083 163 L CA 1.452 56.087 54.840 -0.342 0.000 0.752 163 L CB -0.361 41.575 42.059 -0.206 0.000 0.899 163 L HN 0.253 nan 8.230 nan 0.000 0.433 164 L N -2.022 119.069 121.223 -0.221 0.000 2.131 164 L HA -0.244 4.092 4.340 -0.007 0.000 0.210 164 L C 2.377 179.146 176.870 -0.168 0.000 1.092 164 L CA 1.214 55.952 54.840 -0.170 0.000 0.759 164 L CB -0.721 41.159 42.059 -0.298 0.000 0.903 164 L HN 0.271 nan 8.230 nan 0.000 0.435 165 Y N -1.361 118.843 120.300 -0.160 0.000 2.220 165 Y HA -0.220 4.327 4.550 -0.006 0.000 0.291 165 Y C 2.508 178.461 175.900 0.088 0.000 1.129 165 Y CA 1.329 59.404 58.100 -0.043 0.000 1.161 165 Y CB -0.377 38.058 38.460 -0.043 0.000 0.997 165 Y HN 0.032 nan 8.280 nan 0.000 0.522 166 Y N -1.170 119.217 120.300 0.145 0.000 2.181 166 Y HA -0.198 4.348 4.550 -0.007 0.000 0.288 166 Y C 2.532 178.472 175.900 0.066 0.000 1.146 166 Y CA 0.527 58.680 58.100 0.089 0.000 1.164 166 Y CB -1.338 37.141 38.460 0.031 0.000 0.982 166 Y HN -0.101 nan 8.280 nan 0.000 0.515 167 V N 0.230 120.273 119.914 0.216 0.000 2.343 167 V HA -0.284 3.832 4.120 -0.007 0.000 0.247 167 V C 2.332 178.503 176.094 0.129 0.000 1.051 167 V CA 2.096 64.485 62.300 0.148 0.000 1.036 167 V CB -0.618 31.325 31.823 0.200 0.000 0.654 167 V HN 0.393 nan 8.190 nan 0.000 0.451 168 E N 0.310 120.583 120.200 0.122 0.000 2.118 168 E HA -0.273 4.073 4.350 -0.007 0.000 0.195 168 E C 2.116 178.783 176.600 0.111 0.000 0.992 168 E CA 1.630 58.087 56.400 0.094 0.000 0.804 168 E CB -0.088 29.637 29.700 0.042 0.000 0.741 168 E HN 0.729 nan 8.360 nan 0.000 0.458 169 E N 0.129 120.419 120.200 0.149 0.000 2.110 169 E HA -0.193 4.153 4.350 -0.007 0.000 0.193 169 E C 2.094 178.749 176.600 0.091 0.000 0.988 169 E CA 0.849 57.328 56.400 0.132 0.000 0.804 169 E CB -0.054 29.742 29.700 0.161 0.000 0.745 169 E HN 0.237 nan 8.360 nan 0.000 0.458 170 L N 0.852 122.126 121.223 0.085 0.000 2.007 170 L HA -0.000 4.336 4.340 -0.007 0.000 0.205 170 L C 0.323 177.222 176.870 0.048 0.000 1.073 170 L CA 1.607 56.479 54.840 0.055 0.000 0.744 170 L CB 0.423 42.507 42.059 0.042 0.000 0.898 170 L HN -0.097 nan 8.230 nan 0.000 0.435 171 D N -1.741 118.691 120.400 0.053 0.000 2.470 171 D HA 0.131 4.768 4.640 -0.007 0.000 0.233 171 D C 0.451 176.792 176.300 0.068 0.000 1.372 171 D CA 0.554 54.584 54.000 0.050 0.000 0.994 171 D CB 1.466 42.288 40.800 0.036 0.000 1.377 171 D HN 0.243 nan 8.370 nan 0.000 0.586 172 S N 1.347 117.087 115.700 0.066 0.000 2.603 172 S HA -0.111 4.356 4.470 -0.007 0.000 0.229 172 S C 1.489 176.137 174.600 0.081 0.000 0.972 172 S CA 0.963 59.206 58.200 0.071 0.000 0.935 172 S CB -0.188 63.046 63.200 0.057 0.000 0.769 172 S HN 0.342 nan 8.310 nan 0.000 0.536 173 S N 1.064 116.812 115.700 0.081 0.000 2.524 173 S HA 0.266 4.732 4.470 -0.007 0.000 0.216 173 S C 1.593 176.275 174.600 0.136 0.000 0.987 173 S CA -0.214 58.039 58.200 0.089 0.000 0.909 173 S CB -0.694 62.544 63.200 0.063 0.000 0.781 173 S HN 0.492 nan 8.310 nan 0.000 0.521 174 L N 0.752 122.065 121.223 0.150 0.000 2.127 174 L HA 0.072 4.408 4.340 -0.007 0.000 0.211 174 L C 2.407 179.547 176.870 0.451 0.000 1.089 174 L CA 1.338 56.297 54.840 0.199 0.000 0.757 174 L CB -0.404 41.693 42.059 0.063 0.000 0.899 174 L HN 0.383 nan 8.230 nan 0.000 0.434 175 I N -0.485 120.364 120.570 0.464 0.000 3.578 175 I HA -0.162 4.004 4.170 -0.007 0.000 0.295 175 I C 2.430 178.796 176.117 0.415 0.000 1.280 175 I CA 0.509 62.134 61.300 0.542 0.000 1.347 175 I CB 0.107 38.244 38.000 0.228 0.000 1.051 175 I HN 0.305 nan 8.210 nan 0.000 0.460 176 S N 1.106 116.955 115.700 0.249 0.000 2.400 176 S HA -0.243 4.223 4.470 -0.007 0.000 0.234 176 S C 1.406 176.011 174.600 0.010 0.000 1.049 176 S CA 1.611 59.875 58.200 0.107 0.000 1.039 176 S CB -0.599 62.642 63.200 0.067 0.000 0.856 176 S HN 0.529 nan 8.310 nan 0.000 0.465 177 N N 0.735 119.368 118.700 -0.112 0.000 2.313 177 N HA 0.241 4.977 4.740 -0.007 0.000 0.207 177 N C -1.153 173.893 175.510 -0.773 0.000 1.141 177 N CA 0.180 52.953 53.050 -0.462 0.000 0.830 177 N CB 0.038 38.155 38.487 -0.617 0.000 1.008 177 N HN 0.488 nan 8.380 nan 0.000 0.481 178 F N 0.710 120.670 119.950 0.017 0.000 2.660 178 F HA 0.338 4.861 4.527 -0.007 0.000 0.352 178 F C -1.507 174.254 175.800 -0.066 0.000 1.257 178 F CA -1.853 56.130 58.000 -0.028 0.000 1.200 178 F CB 1.640 40.606 39.000 -0.056 0.000 1.473 178 F HN -0.138 nan 8.300 nan 0.000 0.561 179 P HA -0.193 nan 4.420 nan 0.000 0.216 179 P C 1.633 178.931 177.300 -0.003 0.000 1.150 179 P CA 1.521 64.624 63.100 0.005 0.000 0.837 179 P CB 0.585 32.274 31.700 -0.018 0.000 0.786 180 L N -1.085 120.141 121.223 0.006 0.000 2.046 180 L HA -0.127 4.209 4.340 -0.007 0.000 0.208 180 L C 2.897 179.738 176.870 -0.048 0.000 1.077 180 L CA 1.206 56.035 54.840 -0.019 0.000 0.747 180 L CB -0.987 41.064 42.059 -0.014 0.000 0.896 180 L HN -0.085 nan 8.230 nan 0.000 0.432 181 L N -0.284 120.904 121.223 -0.059 0.000 2.083 181 L HA -0.210 4.126 4.340 -0.007 0.000 0.209 181 L C 2.654 179.436 176.870 -0.147 0.000 1.083 181 L CA 1.338 56.081 54.840 -0.161 0.000 0.752 181 L CB -0.494 41.368 42.059 -0.328 0.000 0.899 181 L HN 0.257 nan 8.230 nan 0.000 0.433 182 K N 0.178 120.524 120.400 -0.091 0.000 2.057 182 K HA -0.148 4.168 4.320 -0.007 0.000 0.207 182 K C 2.246 178.806 176.600 -0.068 0.000 1.049 182 K CA 1.438 57.678 56.287 -0.077 0.000 0.931 182 K CB -0.236 32.242 32.500 -0.036 0.000 0.714 182 K HN 0.277 nan 8.250 nan 0.000 0.440 183 A N 1.361 124.147 122.820 -0.056 0.000 1.930 183 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 183 A C 2.102 179.649 177.584 -0.062 0.000 1.175 183 A CA 1.012 53.020 52.037 -0.050 0.000 0.627 183 A CB -0.466 18.508 19.000 -0.045 0.000 0.815 183 A HN 0.238 nan 8.150 nan 0.000 0.443 184 L N 0.039 121.216 121.223 -0.078 0.000 2.046 184 L HA -0.139 4.197 4.340 -0.007 0.000 0.208 184 L C 2.287 179.123 176.870 -0.056 0.000 1.077 184 L CA 2.607 57.398 54.840 -0.082 0.000 0.747 184 L CB -0.487 41.515 42.059 -0.094 0.000 0.896 184 L HN 0.434 nan 8.230 nan 0.000 0.432 185 K N -1.420 118.933 120.400 -0.079 0.000 2.063 185 K HA -0.183 4.133 4.320 -0.007 0.000 0.208 185 K C 1.844 178.449 176.600 0.007 0.000 1.048 185 K CA 2.008 58.257 56.287 -0.064 0.000 0.928 185 K CB -0.173 32.227 32.500 -0.166 0.000 0.713 185 K HN 0.441 nan 8.250 nan 0.000 0.442 186 T N 0.336 114.885 114.554 -0.009 0.000 2.737 186 T HA -0.088 4.258 4.350 -0.007 0.000 0.265 186 T C 1.844 176.564 174.700 0.034 0.000 1.038 186 T CA 1.019 63.131 62.100 0.021 0.000 1.144 186 T CB -0.166 68.703 68.868 0.002 0.000 0.866 186 T HN 0.283 nan 8.240 nan 0.000 0.434 187 R N 0.359 120.862 120.500 0.005 0.000 2.094 187 R HA -0.083 4.253 4.340 -0.007 0.000 0.239 187 R C 2.314 178.642 176.300 0.047 0.000 1.137 187 R CA 1.426 57.526 56.100 -0.000 0.000 0.943 187 R CB -0.355 29.906 30.300 -0.065 0.000 0.850 187 R HN 0.270 nan 8.270 nan 0.000 0.433 188 I N 0.448 121.059 120.570 0.069 0.000 2.394 188 I HA -0.170 3.996 4.170 -0.007 0.000 0.251 188 I C 2.010 178.222 176.117 0.160 0.000 1.136 188 I CA 1.303 62.684 61.300 0.134 0.000 1.425 188 I CB -0.941 37.148 38.000 0.148 0.000 1.079 188 I HN 0.114 nan 8.210 nan 0.000 0.425 189 S N 1.114 116.914 115.700 0.167 0.000 2.453 189 S HA -0.044 4.422 4.470 -0.007 0.000 0.231 189 S C 1.526 176.195 174.600 0.116 0.000 1.005 189 S CA 0.618 58.931 58.200 0.189 0.000 0.949 189 S CB -0.170 63.180 63.200 0.249 0.000 0.774 189 S HN 0.466 nan 8.310 nan 0.000 0.510 190 N N 1.062 119.816 118.700 0.090 0.000 2.353 190 N HA 0.188 4.924 4.740 -0.007 0.000 0.185 190 N C -0.035 175.510 175.510 0.058 0.000 1.098 190 N CA 0.090 53.178 53.050 0.063 0.000 0.872 190 N CB -0.049 38.467 38.487 0.049 0.000 0.970 190 N HN 0.387 nan 8.380 nan 0.000 0.467 191 L N 1.869 123.137 121.223 0.074 0.000 2.455 191 L HA 0.060 4.396 4.340 -0.007 0.000 0.272 191 L C -0.961 175.934 176.870 0.042 0.000 1.174 191 L CA -1.174 53.706 54.840 0.066 0.000 0.869 191 L CB 0.396 42.507 42.059 0.085 0.000 1.130 191 L HN -0.147 nan 8.230 nan 0.000 0.474 192 P HA -0.247 nan 4.420 nan 0.000 0.217 192 P C 1.583 178.884 177.300 0.002 0.000 1.162 192 P CA 2.026 65.133 63.100 0.012 0.000 0.901 192 P CB -0.001 31.703 31.700 0.006 0.000 0.793 193 T N -3.369 111.182 114.554 -0.005 0.000 2.746 193 T HA -0.109 4.237 4.350 -0.007 0.000 0.267 193 T C 1.797 176.487 174.700 -0.017 0.000 1.039 193 T CA 1.490 63.575 62.100 -0.025 0.000 1.142 193 T CB -1.494 67.344 68.868 -0.050 0.000 0.866 193 T HN -0.096 nan 8.240 nan 0.000 0.444 194 V N 1.694 121.609 119.914 0.002 0.000 2.548 194 V HA -0.021 4.095 4.120 -0.007 0.000 0.249 194 V C 2.765 178.867 176.094 0.014 0.000 1.055 194 V CA 1.615 63.922 62.300 0.012 0.000 1.065 194 V CB -0.685 31.186 31.823 0.080 0.000 0.681 194 V HN 0.502 nan 8.190 nan 0.000 0.462 195 K N 0.636 121.047 120.400 0.018 0.000 2.057 195 K HA -0.232 4.084 4.320 -0.007 0.000 0.207 195 K C 2.291 178.878 176.600 -0.022 0.000 1.049 195 K CA 1.692 57.982 56.287 0.004 0.000 0.931 195 K CB -0.117 32.391 32.500 0.013 0.000 0.714 195 K HN 0.377 nan 8.250 nan 0.000 0.440 196 K N -0.248 120.145 120.400 -0.012 0.000 2.057 196 K HA -0.167 4.149 4.320 -0.007 0.000 0.206 196 K C 2.005 178.588 176.600 -0.028 0.000 1.050 196 K CA 1.311 57.585 56.287 -0.022 0.000 0.935 196 K CB -0.224 32.267 32.500 -0.015 0.000 0.715 196 K HN 0.105 nan 8.250 nan 0.000 0.439 197 F N 1.620 121.448 119.950 -0.204 0.000 2.171 197 F HA -0.095 4.428 4.527 -0.007 0.000 0.300 197 F C 1.596 177.197 175.800 -0.331 0.000 1.090 197 F CA 1.187 59.010 58.000 -0.296 0.000 1.293 197 F CB -0.024 38.717 39.000 -0.432 0.000 1.013 197 F HN -0.021 nan 8.300 nan 0.000 0.486 198 L N -0.549 120.490 121.223 -0.307 0.000 2.313 198 L HA -0.054 4.282 4.340 -0.007 0.000 0.214 198 L C 1.077 177.792 176.870 -0.258 0.000 1.119 198 L CA 0.246 54.869 54.840 -0.361 0.000 0.809 198 L CB -0.561 41.364 42.059 -0.223 0.000 0.933 198 L HN 0.065 nan 8.230 nan 0.000 0.449 199 Q N 0.823 120.512 119.800 -0.185 0.000 2.421 199 Q HA 0.118 4.454 4.340 -0.007 0.000 0.255 199 Q C -2.000 173.908 176.000 -0.154 0.000 1.013 199 Q CA -1.613 54.111 55.803 -0.131 0.000 0.895 199 Q CB 0.560 29.245 28.738 -0.087 0.000 1.271 199 Q HN -0.040 nan 8.270 nan 0.000 0.460 200 P HA -0.032 nan 4.420 nan 0.000 0.269 200 P C 0.124 177.364 177.300 -0.100 0.000 1.215 200 P CA 0.761 63.798 63.100 -0.104 0.000 0.780 200 P CB 0.572 32.231 31.700 -0.068 0.000 0.898 201 G N 0.475 109.217 108.800 -0.097 0.000 2.179 201 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.260 201 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.260 201 G C 0.365 175.208 174.900 -0.094 0.000 0.977 201 G CA 0.422 45.474 45.100 -0.080 0.000 0.641 201 G HN 0.942 nan 8.290 nan 0.000 0.533 202 S N -0.200 115.412 115.700 -0.147 0.000 2.686 202 S HA 0.686 5.152 4.470 -0.007 0.000 0.270 202 S C -0.887 173.636 174.600 -0.128 0.000 1.194 202 S CA -0.403 57.702 58.200 -0.158 0.000 0.990 202 S CB 1.810 64.843 63.200 -0.278 0.000 1.029 202 S HN -0.047 nan 8.310 nan 0.000 0.560 203 P HA 0.121 nan 4.420 nan 0.000 0.237 203 P C 0.218 177.574 177.300 0.094 0.000 1.178 203 P CA 0.188 63.373 63.100 0.141 0.000 0.766 203 P CB -0.007 31.892 31.700 0.331 0.000 0.876 204 R N 1.066 121.371 120.500 -0.324 0.000 2.538 204 R HA 0.060 4.396 4.340 -0.007 0.000 0.282 204 R C -0.129 176.080 176.300 -0.151 0.000 1.009 204 R CA 0.326 56.118 56.100 -0.513 0.000 1.063 204 R CB 0.204 29.802 30.300 -1.171 0.000 0.945 204 R HN -0.172 nan 8.270 nan 0.000 0.414 205 K N 5.266 125.675 120.400 0.014 0.000 2.098 205 K HA 0.426 4.742 4.320 -0.007 0.000 0.258 205 K C -2.225 174.406 176.600 0.052 0.000 0.973 205 K CA -1.821 54.486 56.287 0.033 0.000 0.898 205 K CB 1.334 33.871 32.500 0.061 0.000 1.057 205 K HN 0.433 nan 8.250 nan 0.000 0.447 206 P HA 0.339 nan 4.420 nan 0.000 0.278 206 P C -2.587 174.743 177.300 0.050 0.000 1.266 206 P CA -1.733 61.391 63.100 0.039 0.000 0.807 206 P CB 0.251 31.960 31.700 0.014 0.000 1.094 207 P HA 0.138 nan 4.420 nan 0.000 0.271 207 P C -0.468 176.856 177.300 0.040 0.000 1.216 207 P CA 0.166 63.285 63.100 0.030 0.000 0.776 207 P CB 0.084 31.805 31.700 0.035 0.000 0.881 208 A N 2.657 125.506 122.820 0.049 0.000 2.451 208 A HA 0.321 4.637 4.320 -0.007 0.000 0.266 208 A C 0.220 177.833 177.584 0.048 0.000 1.119 208 A CA -0.251 51.830 52.037 0.075 0.000 0.786 208 A CB -0.511 18.557 19.000 0.113 0.000 1.061 208 A HN 0.606 nan 8.150 nan 0.000 0.503 209 D N 1.977 122.403 120.400 0.043 0.000 2.423 209 D HA 0.498 5.134 4.640 -0.007 0.000 0.255 209 D C 1.187 177.500 176.300 0.023 0.000 1.174 209 D CA -0.010 54.007 54.000 0.027 0.000 1.008 209 D CB 0.712 41.525 40.800 0.021 0.000 1.101 209 D HN 0.393 nan 8.370 nan 0.000 0.516 210 A N 0.366 123.195 122.820 0.014 0.000 1.915 210 A HA -0.338 3.978 4.320 -0.007 0.000 0.220 210 A C 1.978 179.563 177.584 0.003 0.000 1.198 210 A CA 2.550 54.591 52.037 0.007 0.000 0.647 210 A CB -1.018 17.984 19.000 0.004 0.000 0.825 210 A HN 0.725 nan 8.150 nan 0.000 0.456 211 K N -0.559 119.843 120.400 0.004 0.000 2.009 211 K HA -0.114 4.202 4.320 -0.007 0.000 0.210 211 K C 2.224 178.823 176.600 -0.003 0.000 1.049 211 K CA 1.416 57.702 56.287 -0.002 0.000 0.929 211 K CB -0.423 32.076 32.500 -0.001 0.000 0.714 211 K HN 0.373 nan 8.250 nan 0.000 0.440 212 A N 1.563 124.394 122.820 0.018 0.000 1.892 212 A HA -0.185 4.131 4.320 -0.007 0.000 0.218 212 A C 2.068 179.654 177.584 0.003 0.000 1.188 212 A CA 1.486 53.549 52.037 0.043 0.000 0.631 212 A CB -0.684 18.376 19.000 0.101 0.000 0.822 212 A HN 0.306 nan 8.150 nan 0.000 0.447 213 L N -0.080 121.147 121.223 0.006 0.000 2.012 213 L HA -0.207 4.129 4.340 -0.007 0.000 0.210 213 L C 2.495 179.332 176.870 -0.056 0.000 1.073 213 L CA 2.352 57.179 54.840 -0.021 0.000 0.748 213 L CB -1.651 40.407 42.059 -0.002 0.000 0.891 213 L HN 0.722 nan 8.230 nan 0.000 0.431 214 E N 0.257 120.432 120.200 -0.041 0.000 2.058 214 E HA -0.247 4.100 4.350 -0.007 0.000 0.194 214 E C 1.903 178.456 176.600 -0.078 0.000 0.997 214 E CA 1.706 58.077 56.400 -0.048 0.000 0.801 214 E CB 0.075 29.755 29.700 -0.032 0.000 0.746 214 E HN 0.581 nan 8.360 nan 0.000 0.450 215 E N 0.213 120.359 120.200 -0.090 0.000 2.072 215 E HA -0.162 4.184 4.350 -0.007 0.000 0.191 215 E C 2.133 178.599 176.600 -0.223 0.000 0.985 215 E CA 0.846 57.172 56.400 -0.124 0.000 0.801 215 E CB -0.174 29.471 29.700 -0.091 0.000 0.750 215 E HN 0.378 nan 8.360 nan 0.000 0.452 216 A N 1.582 124.215 122.820 -0.312 0.000 1.933 216 A HA -0.197 4.119 4.320 -0.007 0.000 0.218 216 A C 2.137 179.577 177.584 -0.241 0.000 1.175 216 A CA 1.484 53.219 52.037 -0.503 0.000 0.628 216 A CB -0.385 18.134 19.000 -0.802 0.000 0.814 216 A HN -0.008 nan 8.150 nan 0.000 0.444 217 R N 0.221 120.637 120.500 -0.140 0.000 2.105 217 R HA -0.111 4.225 4.340 -0.007 0.000 0.239 217 R C 2.021 178.278 176.300 -0.072 0.000 1.135 217 R CA 2.069 58.134 56.100 -0.058 0.000 0.967 217 R CB -0.347 29.924 30.300 -0.048 0.000 0.861 217 R HN 0.641 nan 8.270 nan 0.000 0.442 218 K N -0.462 119.866 120.400 -0.121 0.000 2.001 218 K HA -0.049 4.267 4.320 -0.007 0.000 0.208 218 K C 2.099 178.594 176.600 -0.175 0.000 1.048 218 K CA 1.680 57.896 56.287 -0.120 0.000 0.932 218 K CB -0.261 32.170 32.500 -0.115 0.000 0.715 218 K HN 0.124 nan 8.250 nan 0.000 0.437 219 I N 0.339 120.719 120.570 -0.316 0.000 2.118 219 I HA -0.308 3.858 4.170 -0.007 0.000 0.241 219 I C 1.940 177.766 176.117 -0.486 0.000 1.070 219 I CA 1.665 62.666 61.300 -0.499 0.000 1.327 219 I CB -0.278 37.197 38.000 -0.874 0.000 1.034 219 I HN 0.069 nan 8.210 nan 0.000 0.405 220 F N -0.118 119.770 119.950 -0.102 0.000 2.619 220 F HA 0.225 4.748 4.527 -0.007 0.000 0.293 220 F C 1.241 177.012 175.800 -0.049 0.000 1.119 220 F CA -0.012 57.947 58.000 -0.069 0.000 1.445 220 F CB -0.358 38.592 39.000 -0.084 0.000 1.119 220 F HN -0.075 nan 8.300 nan 0.000 0.573 221 R N 0.000 120.549 120.500 0.082 0.000 2.786 221 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 221 R CA 0.000 56.126 56.100 0.044 0.000 0.921 221 R CB 0.000 30.320 30.300 0.033 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535