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 1hno_1_A DATA FIRST_RESID 8 DATA SEQUENCE NEKISYRIEG PFFIIHLINP DNLNALEGED YIYLGELLEL ADRNRDVYFT DATA SEQUENCE IIQSSGRFFS SGADFKXXXX XXXXXXXXXX XETSKWVSNF VARNVYVTDA DATA SEQUENCE FIKHSKVLIC CLNGPAIGLS AALVALCDIV YSINDKVYLL YPFANLGLIT DATA SEQUENCE EGGTTVSLPL KFGTNTTYEC LMFNKPFKYD IMCENGFISK NFNMPSSNAE DATA SEQUENCE AFNAKVLEEL REKVKGLYLP SCLGMKKLLK SNHIDAFNKA NSVEVNESLK DATA SEQUENCE YWVDGEPLKR FRQ 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.377 175.510 -0.221 0.000 1.280 8 N CA 0.000 52.771 53.050 -0.465 0.000 0.885 8 N CB 0.000 37.855 38.487 -1.053 0.000 1.341 9 E N 1.135 121.241 120.200 -0.156 0.000 2.250 9 E HA 0.070 4.420 4.350 -0.001 0.000 0.192 9 E C 0.491 177.036 176.600 -0.091 0.000 0.986 9 E CA 0.760 57.100 56.400 -0.100 0.000 0.849 9 E CB 0.419 30.069 29.700 -0.083 0.000 0.797 9 E HN 0.466 nan 8.360 nan 0.000 0.482 10 K N -0.017 120.321 120.400 -0.103 0.000 2.393 10 K HA 0.208 4.528 4.320 -0.001 0.000 0.193 10 K C 0.421 176.982 176.600 -0.065 0.000 1.026 10 K CA 0.419 56.650 56.287 -0.092 0.000 1.064 10 K CB 1.013 33.453 32.500 -0.098 0.000 0.833 10 K HN 0.016 nan 8.250 nan 0.000 0.521 11 I N 1.176 121.743 120.570 -0.006 0.000 2.571 11 I HA 0.085 4.254 4.170 -0.001 0.000 0.289 11 I C -0.533 175.716 176.117 0.220 0.000 1.115 11 I CA -0.743 60.629 61.300 0.120 0.000 1.045 11 I CB 2.290 40.457 38.000 0.278 0.000 1.238 11 I HN -0.030 nan 8.210 nan 0.000 0.424 12 S N 4.927 120.739 115.700 0.186 0.000 2.715 12 S HA 0.882 5.351 4.470 -0.001 0.000 0.307 12 S C -1.053 173.726 174.600 0.298 0.000 1.119 12 S CA -0.629 57.694 58.200 0.204 0.000 0.937 12 S CB 2.309 65.543 63.200 0.057 0.000 1.150 12 S HN 0.662 nan 8.310 nan 0.000 0.521 13 Y N -1.499 118.828 120.300 0.045 0.000 2.624 13 Y HA 0.837 5.386 4.550 -0.001 0.000 0.334 13 Y C -0.929 174.867 175.900 -0.172 0.000 1.155 13 Y CA -1.198 56.858 58.100 -0.075 0.000 1.046 13 Y CB 1.133 39.533 38.460 -0.100 0.000 1.316 13 Y HN 1.157 nan 8.280 nan 0.000 0.457 14 R N 2.426 122.772 120.500 -0.257 0.000 2.733 14 R HA 0.759 5.099 4.340 -0.001 0.000 0.272 14 R C -2.226 173.905 176.300 -0.281 0.000 1.029 14 R CA -0.975 54.948 56.100 -0.295 0.000 0.888 14 R CB 1.926 32.120 30.300 -0.178 0.000 1.251 14 R HN 0.836 nan 8.270 nan 0.000 0.464 15 I N 0.653 121.116 120.570 -0.179 0.000 2.465 15 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 15 I C -0.860 175.260 176.117 0.005 0.000 1.014 15 I CA -0.669 60.586 61.300 -0.075 0.000 1.093 15 I CB 2.227 40.210 38.000 -0.028 0.000 1.267 15 I HN 0.730 nan 8.210 nan 0.000 0.431 16 E N 4.596 124.839 120.200 0.072 0.000 2.518 16 E HA 0.481 4.830 4.350 -0.001 0.000 0.240 16 E C 0.413 177.045 176.600 0.052 0.000 0.996 16 E CA 0.021 56.471 56.400 0.082 0.000 0.768 16 E CB 1.035 30.817 29.700 0.137 0.000 1.329 16 E HN 0.848 nan 8.360 nan 0.000 0.408 17 G N 5.044 113.845 108.800 0.003 0.000 2.596 17 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.304 17 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.304 17 G C -1.481 173.388 174.900 -0.051 0.000 1.189 17 G CA 0.170 45.237 45.100 -0.055 0.000 0.986 17 G HN 0.572 nan 8.290 nan 0.000 0.548 18 P HA 0.324 nan 4.420 nan 0.000 0.261 18 P C -0.261 177.066 177.300 0.045 0.000 1.352 18 P CA 0.157 63.243 63.100 -0.023 0.000 0.891 18 P CB -0.145 31.522 31.700 -0.055 0.000 1.383 19 F N 0.420 120.518 119.950 0.247 0.000 2.402 19 F HA 0.381 4.907 4.527 -0.001 0.000 0.355 19 F C 0.260 176.195 175.800 0.225 0.000 1.123 19 F CA -1.463 56.683 58.000 0.243 0.000 1.021 19 F CB 1.223 40.291 39.000 0.114 0.000 1.160 19 F HN -0.223 nan 8.300 nan 0.000 0.451 20 F N 5.741 125.869 119.950 0.297 0.000 2.371 20 F HA 0.580 5.106 4.527 -0.001 0.000 0.363 20 F C -0.584 175.330 175.800 0.189 0.000 1.122 20 F CA -0.700 57.421 58.000 0.202 0.000 1.129 20 F CB 0.293 39.372 39.000 0.133 0.000 1.173 20 F HN 0.265 nan 8.300 nan 0.000 0.489 21 I N 7.731 128.364 120.570 0.105 0.000 2.336 21 I HA 0.330 4.499 4.170 -0.001 0.000 0.292 21 I C -0.389 175.811 176.117 0.139 0.000 0.991 21 I CA -0.464 60.913 61.300 0.128 0.000 1.227 21 I CB 1.427 39.448 38.000 0.035 0.000 1.366 21 I HN 0.461 nan 8.210 nan 0.000 0.466 22 I N 5.679 126.390 120.570 0.234 0.000 2.404 22 I HA 0.355 4.524 4.170 -0.001 0.000 0.293 22 I C -0.720 175.552 176.117 0.259 0.000 0.992 22 I CA -0.598 60.866 61.300 0.274 0.000 1.149 22 I CB 1.544 39.712 38.000 0.281 0.000 1.315 22 I HN 0.533 nan 8.210 nan 0.000 0.446 23 H N 6.697 125.835 119.070 0.114 0.000 2.782 23 H HA 0.462 5.018 4.556 -0.001 0.000 0.347 23 H C -1.375 173.973 175.328 0.034 0.000 1.038 23 H CA -0.753 55.329 56.048 0.057 0.000 1.255 23 H CB 1.365 31.147 29.762 0.034 0.000 1.623 23 H HN 0.392 nan 8.280 nan 0.000 0.525 24 L N 7.034 128.291 121.223 0.058 0.000 2.315 24 L HA 0.216 4.555 4.340 -0.001 0.000 0.283 24 L C 0.568 177.275 176.870 -0.271 0.000 1.089 24 L CA -0.320 54.451 54.840 -0.115 0.000 0.833 24 L CB 0.373 42.317 42.059 -0.193 0.000 1.170 24 L HN 0.589 nan 8.230 nan 0.000 0.442 25 I N 0.983 121.387 120.570 -0.276 0.000 2.905 25 I HA 0.365 4.535 4.170 -0.001 0.000 0.297 25 I C -0.662 175.353 176.117 -0.171 0.000 1.358 25 I CA 0.006 61.116 61.300 -0.318 0.000 0.975 25 I CB 0.782 38.539 38.000 -0.405 0.000 1.857 25 I HN 0.552 nan 8.210 nan 0.000 0.612 26 N N 5.463 124.083 118.700 -0.133 0.000 2.673 26 N HA 0.352 5.091 4.740 -0.001 0.000 0.265 26 N C -2.002 173.461 175.510 -0.078 0.000 1.709 26 N CA -1.413 51.578 53.050 -0.098 0.000 0.792 26 N CB 1.204 39.632 38.487 -0.099 0.000 1.286 26 N HN 0.188 nan 8.380 nan 0.000 0.506 27 P HA -0.046 nan 4.420 nan 0.000 0.220 27 P C 0.383 177.664 177.300 -0.031 0.000 1.148 27 P CA 1.004 64.088 63.100 -0.027 0.000 0.803 27 P CB 0.544 32.242 31.700 -0.004 0.000 0.782 28 D N -0.531 119.844 120.400 -0.041 0.000 2.219 28 D HA -0.114 4.526 4.640 -0.001 0.000 0.205 28 D C 1.360 177.623 176.300 -0.062 0.000 0.970 28 D CA 1.117 55.092 54.000 -0.043 0.000 0.851 28 D CB -0.689 40.088 40.800 -0.038 0.000 0.943 28 D HN 0.166 nan 8.370 nan 0.000 0.488 29 N N -0.302 118.352 118.700 -0.076 0.000 2.234 29 N HA 0.109 4.849 4.740 -0.001 0.000 0.227 29 N C 0.006 175.437 175.510 -0.132 0.000 1.151 29 N CA -0.091 52.902 53.050 -0.096 0.000 0.865 29 N CB -0.003 38.435 38.487 -0.082 0.000 1.066 29 N HN -0.027 nan 8.380 nan 0.000 0.515 30 L N 0.040 121.184 121.223 -0.130 0.000 3.865 30 L HA -0.326 4.014 4.340 -0.001 0.000 0.408 30 L C -0.422 176.392 176.870 -0.094 0.000 1.209 30 L CA 0.143 54.888 54.840 -0.158 0.000 0.940 30 L CB -1.950 39.851 42.059 -0.429 0.000 1.971 30 L HN 0.369 nan 8.230 nan 0.000 0.899 31 N N -1.498 117.147 118.700 -0.092 0.000 2.708 31 N HA -0.193 4.547 4.740 -0.001 0.000 0.251 31 N C 0.728 176.168 175.510 -0.115 0.000 1.017 31 N CA 1.110 54.092 53.050 -0.113 0.000 0.742 31 N CB -0.360 38.041 38.487 -0.144 0.000 0.943 31 N HN 0.687 nan 8.380 nan 0.000 0.539 32 A N 0.310 123.061 122.820 -0.116 0.000 2.483 32 A HA 0.439 4.759 4.320 -0.001 0.000 0.238 32 A C 0.618 178.117 177.584 -0.142 0.000 1.070 32 A CA 0.324 52.290 52.037 -0.118 0.000 0.770 32 A CB 0.464 19.390 19.000 -0.122 0.000 1.008 32 A HN 0.368 nan 8.150 nan 0.000 0.497 33 L N 1.579 122.698 121.223 -0.174 0.000 2.381 33 L HA 0.481 4.820 4.340 -0.001 0.000 0.268 33 L C 0.175 176.933 176.870 -0.186 0.000 0.997 33 L CA -0.453 54.210 54.840 -0.296 0.000 0.818 33 L CB 2.063 43.706 42.059 -0.693 0.000 1.310 33 L HN 0.830 nan 8.230 nan 0.000 0.416 34 E N 0.284 120.407 120.200 -0.128 0.000 2.239 34 E HA 0.282 4.631 4.350 -0.001 0.000 0.261 34 E C 0.747 177.393 176.600 0.077 0.000 1.016 34 E CA -0.095 56.329 56.400 0.041 0.000 0.882 34 E CB 1.697 31.435 29.700 0.064 0.000 1.190 34 E HN 0.768 nan 8.360 nan 0.000 0.415 35 G N 1.251 110.157 108.800 0.178 0.000 2.513 35 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.219 35 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.219 35 G C 1.135 176.108 174.900 0.123 0.000 1.160 35 G CA 1.677 46.874 45.100 0.162 0.000 0.767 35 G HN 0.731 nan 8.290 nan 0.000 0.571 36 E N 0.172 120.417 120.200 0.074 0.000 2.268 36 E HA -0.058 4.291 4.350 -0.001 0.000 0.195 36 E C 1.456 178.102 176.600 0.077 0.000 0.995 36 E CA 1.128 57.564 56.400 0.060 0.000 0.836 36 E CB -0.147 29.571 29.700 0.030 0.000 0.763 36 E HN 0.321 nan 8.360 nan 0.000 0.491 37 D N 0.596 121.006 120.400 0.015 0.000 2.149 37 D HA -0.111 4.529 4.640 -0.001 0.000 0.201 37 D C 1.588 177.903 176.300 0.024 0.000 0.972 37 D CA 0.945 54.933 54.000 -0.021 0.000 0.835 37 D CB -0.267 40.431 40.800 -0.170 0.000 0.966 37 D HN 0.367 nan 8.370 nan 0.000 0.476 38 Y N 0.859 121.229 120.300 0.117 0.000 2.293 38 Y HA -0.104 4.445 4.550 -0.001 0.000 0.291 38 Y C 2.472 178.494 175.900 0.203 0.000 1.137 38 Y CA 0.117 58.295 58.100 0.130 0.000 1.202 38 Y CB 0.029 38.528 38.460 0.065 0.000 0.990 38 Y HN -0.069 nan 8.280 nan 0.000 0.537 39 I N -0.992 119.768 120.570 0.316 0.000 2.202 39 I HA -0.328 3.842 4.170 -0.001 0.000 0.242 39 I C 2.192 178.494 176.117 0.309 0.000 1.091 39 I CA 1.620 63.082 61.300 0.269 0.000 1.368 39 I CB -1.328 36.698 38.000 0.044 0.000 1.058 39 I HN 0.252 nan 8.210 nan 0.000 0.410 40 Y N 1.614 121.985 120.300 0.118 0.000 2.128 40 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 40 Y C 2.632 178.596 175.900 0.108 0.000 1.154 40 Y CA 1.490 59.643 58.100 0.089 0.000 1.149 40 Y CB -0.532 37.959 38.460 0.052 0.000 0.976 40 Y HN -0.004 nan 8.280 nan 0.000 0.505 41 L N -0.671 120.642 121.223 0.150 0.000 2.043 41 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 41 L C 2.484 179.373 176.870 0.031 0.000 1.075 41 L CA 1.805 56.703 54.840 0.096 0.000 0.752 41 L CB -1.124 41.091 42.059 0.261 0.000 0.891 41 L HN 0.491 nan 8.230 nan 0.000 0.432 42 G N -1.080 107.808 108.800 0.146 0.000 2.422 42 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 42 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 42 G C 1.347 176.248 174.900 0.002 0.000 1.140 42 G CA 0.526 45.648 45.100 0.037 0.000 0.775 42 G HN 0.466 nan 8.290 nan 0.000 0.545 43 E N -0.167 120.061 120.200 0.047 0.000 2.216 43 E HA 0.110 4.460 4.350 -0.001 0.000 0.192 43 E C 2.440 178.890 176.600 -0.250 0.000 0.988 43 E CA -0.023 56.343 56.400 -0.058 0.000 0.834 43 E CB -0.032 29.640 29.700 -0.046 0.000 0.772 43 E HN 0.375 nan 8.360 nan 0.000 0.479 44 L N 0.252 121.252 121.223 -0.372 0.000 2.072 44 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 44 L C 2.136 178.704 176.870 -0.503 0.000 1.079 44 L CA 0.511 55.092 54.840 -0.433 0.000 0.752 44 L CB -0.206 41.637 42.059 -0.360 0.000 0.906 44 L HN 0.163 nan 8.230 nan 0.000 0.436 45 L N -0.125 120.831 121.223 -0.445 0.000 2.131 45 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 45 L C 2.478 179.168 176.870 -0.300 0.000 1.092 45 L CA 1.626 56.146 54.840 -0.533 0.000 0.759 45 L CB -0.583 41.042 42.059 -0.723 0.000 0.903 45 L HN 0.241 nan 8.230 nan 0.000 0.435 46 E N -1.112 118.945 120.200 -0.238 0.000 2.106 46 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 46 E C 2.098 178.577 176.600 -0.201 0.000 0.984 46 E CA 0.748 57.050 56.400 -0.164 0.000 0.806 46 E CB -0.198 29.446 29.700 -0.093 0.000 0.750 46 E HN 0.220 nan 8.360 nan 0.000 0.458 47 L N 1.000 122.060 121.223 -0.271 0.000 2.027 47 L HA -0.078 4.261 4.340 -0.001 0.000 0.206 47 L C 2.286 178.952 176.870 -0.340 0.000 1.074 47 L CA 1.802 56.502 54.840 -0.232 0.000 0.745 47 L CB -0.871 41.070 42.059 -0.196 0.000 0.898 47 L HN 0.045 nan 8.230 nan 0.000 0.433 48 A N -1.149 121.210 122.820 -0.768 0.000 1.933 48 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 48 A C 2.099 179.463 177.584 -0.368 0.000 1.175 48 A CA 1.926 53.474 52.037 -0.816 0.000 0.628 48 A CB -0.782 17.445 19.000 -1.288 0.000 0.814 48 A HN 0.486 nan 8.150 nan 0.000 0.444 49 D N -1.282 118.944 120.400 -0.291 0.000 2.224 49 D HA -0.064 4.575 4.640 -0.001 0.000 0.205 49 D C 2.001 178.143 176.300 -0.262 0.000 0.965 49 D CA 0.720 54.512 54.000 -0.346 0.000 0.852 49 D CB 0.089 40.706 40.800 -0.304 0.000 0.947 49 D HN 0.163 nan 8.370 nan 0.000 0.494 50 R N 0.084 120.467 120.500 -0.196 0.000 2.265 50 R HA 0.110 4.450 4.340 -0.001 0.000 0.194 50 R C 0.419 176.643 176.300 -0.125 0.000 0.931 50 R CA -0.082 55.932 56.100 -0.144 0.000 1.032 50 R CB -0.863 29.377 30.300 -0.101 0.000 0.980 50 R HN 0.107 nan 8.270 nan 0.000 0.497 51 N N 2.602 121.230 118.700 -0.121 0.000 2.406 51 N HA -0.026 4.713 4.740 -0.001 0.000 0.265 51 N C 0.611 176.031 175.510 -0.150 0.000 1.203 51 N CA 0.074 53.078 53.050 -0.076 0.000 0.945 51 N CB 0.607 39.106 38.487 0.020 0.000 1.165 51 N HN -0.094 nan 8.380 nan 0.000 0.485 52 R N 2.154 122.571 120.500 -0.138 0.000 2.341 52 R HA -0.058 4.281 4.340 -0.001 0.000 0.213 52 R C 0.064 176.232 176.300 -0.220 0.000 1.082 52 R CA 0.558 56.542 56.100 -0.194 0.000 1.017 52 R CB 0.119 30.351 30.300 -0.114 0.000 0.860 52 R HN 0.589 nan 8.270 nan 0.000 0.473 53 D N -0.025 120.298 120.400 -0.128 0.000 2.327 53 D HA 0.020 4.659 4.640 -0.001 0.000 0.205 53 D C 0.413 176.671 176.300 -0.070 0.000 0.989 53 D CA 0.287 54.269 54.000 -0.029 0.000 0.873 53 D CB 0.451 41.275 40.800 0.041 0.000 0.955 53 D HN -0.122 nan 8.370 nan 0.000 0.515 54 V N 1.349 121.157 119.914 -0.177 0.000 2.583 54 V HA 0.006 4.126 4.120 -0.001 0.000 0.287 54 V C 0.403 176.248 176.094 -0.415 0.000 1.051 54 V CA 0.045 62.294 62.300 -0.084 0.000 1.010 54 V CB 1.159 33.002 31.823 0.033 0.000 0.988 54 V HN 0.079 nan 8.190 nan 0.000 0.478 55 Y N 3.027 123.312 120.300 -0.025 0.000 2.467 55 Y HA 0.452 5.002 4.550 -0.001 0.000 0.259 55 Y C 0.097 175.725 175.900 -0.454 0.000 1.084 55 Y CA -0.320 57.633 58.100 -0.244 0.000 1.275 55 Y CB 0.580 38.873 38.460 -0.279 0.000 1.208 55 Y HN 0.477 nan 8.280 nan 0.000 0.511 56 F N -0.676 119.414 119.950 0.234 0.000 2.569 56 F HA 0.517 5.044 4.527 -0.001 0.000 0.312 56 F C -0.307 175.663 175.800 0.283 0.000 1.109 56 F CA -1.140 57.026 58.000 0.276 0.000 0.919 56 F CB 1.986 41.279 39.000 0.488 0.000 1.211 56 F HN -0.451 nan 8.300 nan 0.000 0.446 57 T N 4.986 119.755 114.554 0.357 0.000 2.809 57 T HA 0.533 4.882 4.350 -0.001 0.000 0.296 57 T C -0.462 174.373 174.700 0.226 0.000 1.015 57 T CA -0.433 61.837 62.100 0.282 0.000 0.954 57 T CB 0.431 69.368 68.868 0.115 0.000 0.950 57 T HN 0.177 nan 8.240 nan 0.000 0.450 58 I N 4.390 125.099 120.570 0.232 0.000 2.336 58 I HA 0.439 4.609 4.170 -0.001 0.000 0.292 58 I C 0.082 176.291 176.117 0.153 0.000 0.991 58 I CA -0.974 60.409 61.300 0.137 0.000 1.227 58 I CB 1.093 39.111 38.000 0.031 0.000 1.366 58 I HN 0.590 nan 8.210 nan 0.000 0.466 59 I N 6.300 126.972 120.570 0.171 0.000 2.328 59 I HA 0.310 4.479 4.170 -0.001 0.000 0.287 59 I C 0.082 176.372 176.117 0.289 0.000 1.012 59 I CA -0.308 61.145 61.300 0.255 0.000 1.195 59 I CB 0.889 39.103 38.000 0.357 0.000 1.350 59 I HN 0.502 nan 8.210 nan 0.000 0.464 60 Q N 3.906 123.840 119.800 0.224 0.000 2.387 60 Q HA 0.609 4.948 4.340 -0.001 0.000 0.273 60 Q C -0.705 175.435 176.000 0.233 0.000 1.089 60 Q CA -0.533 55.370 55.803 0.166 0.000 0.824 60 Q CB 3.104 31.775 28.738 -0.112 0.000 1.367 60 Q HN 0.678 nan 8.270 nan 0.000 0.443 61 S N 0.130 115.966 115.700 0.226 0.000 3.137 61 S HA 0.768 5.238 4.470 -0.001 0.000 0.292 61 S C -1.388 173.375 174.600 0.271 0.000 1.041 61 S CA -0.178 58.097 58.200 0.125 0.000 0.956 61 S CB 1.431 64.475 63.200 -0.258 0.000 1.360 61 S HN 0.684 nan 8.310 nan 0.000 0.690 62 S N -0.698 115.085 115.700 0.138 0.000 2.547 62 S HA 0.742 5.212 4.470 -0.001 0.000 0.270 62 S C 0.193 174.847 174.600 0.091 0.000 1.150 62 S CA -0.083 58.205 58.200 0.147 0.000 0.850 62 S CB 0.544 63.778 63.200 0.057 0.000 1.118 62 S HN 2.206 nan 8.310 nan 0.000 0.461 63 G N 2.169 111.024 108.800 0.091 0.000 2.593 63 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.237 63 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.237 63 G C 0.194 175.154 174.900 0.101 0.000 1.312 63 G CA 0.092 45.242 45.100 0.082 0.000 0.896 63 G HN 0.881 nan 8.290 nan 0.000 0.574 64 R N -1.022 119.562 120.500 0.140 0.000 2.254 64 R HA 0.285 4.625 4.340 -0.001 0.000 0.195 64 R C 0.256 176.623 176.300 0.110 0.000 0.957 64 R CA 0.515 56.698 56.100 0.138 0.000 1.024 64 R CB 0.233 30.642 30.300 0.182 0.000 0.952 64 R HN 0.236 nan 8.270 nan 0.000 0.484 65 F N -1.057 118.891 119.950 -0.003 0.000 2.522 65 F HA 0.181 4.708 4.527 -0.001 0.000 0.324 65 F C 0.777 176.599 175.800 0.037 0.000 1.077 65 F CA -1.535 56.464 58.000 -0.002 0.000 0.944 65 F CB 1.188 40.175 39.000 -0.021 0.000 1.175 65 F HN -0.253 nan 8.300 nan 0.000 0.468 66 F N 1.284 121.270 119.950 0.060 0.000 2.187 66 F HA 0.179 4.706 4.527 -0.001 0.000 0.295 66 F C 0.732 176.605 175.800 0.121 0.000 1.091 66 F CA 1.253 59.302 58.000 0.081 0.000 1.308 66 F CB 0.182 39.203 39.000 0.036 0.000 1.030 66 F HN 0.311 nan 8.300 nan 0.000 0.487 67 S N -1.137 114.716 115.700 0.254 0.000 2.602 67 S HA 0.222 4.691 4.470 -0.001 0.000 0.301 67 S C 0.117 174.869 174.600 0.253 0.000 1.091 67 S CA -0.187 58.106 58.200 0.156 0.000 0.895 67 S CB 0.432 63.667 63.200 0.058 0.000 1.090 67 S HN 0.309 nan 8.310 nan 0.000 0.449 68 S N 2.613 118.388 115.700 0.125 0.000 2.650 68 S HA 0.547 5.017 4.470 -0.001 0.000 0.219 68 S C 1.356 175.978 174.600 0.036 0.000 0.960 68 S CA 0.490 58.729 58.200 0.065 0.000 0.925 68 S CB -0.674 62.434 63.200 -0.154 0.000 0.775 68 S HN 2.198 nan 8.310 nan 0.000 0.525 69 G N 1.184 110.026 108.800 0.071 0.000 2.587 69 G HA2 0.190 4.150 3.960 -0.001 0.000 0.212 69 G HA3 0.190 4.150 3.960 -0.001 0.000 0.212 69 G C -0.077 174.850 174.900 0.045 0.000 1.327 69 G CA -0.529 44.635 45.100 0.106 0.000 0.898 69 G HN 1.360 nan 8.290 nan 0.000 0.551 70 A N 0.165 123.009 122.820 0.040 0.000 2.545 70 A HA 0.448 4.767 4.320 -0.001 0.000 0.253 70 A C 0.448 177.730 177.584 -0.503 0.000 1.074 70 A CA 1.216 53.201 52.037 -0.087 0.000 0.760 70 A CB 0.117 19.131 19.000 0.024 0.000 1.005 70 A HN 1.050 nan 8.150 nan 0.000 0.506 71 D N 2.837 123.080 120.400 -0.261 0.000 2.352 71 D HA 0.355 4.994 4.640 -0.001 0.000 0.245 71 D C -1.019 175.213 176.300 -0.114 0.000 1.224 71 D CA -0.078 53.789 54.000 -0.223 0.000 0.879 71 D CB -0.160 40.594 40.800 -0.078 0.000 1.057 71 D HN 0.228 nan 8.370 nan 0.000 0.491 72 F N 4.218 124.252 119.950 0.140 0.000 2.390 72 F HA 0.262 4.789 4.527 -0.001 0.000 0.361 72 F C 1.055 176.912 175.800 0.096 0.000 1.124 72 F CA -1.035 57.065 58.000 0.166 0.000 1.149 72 F CB 0.170 39.239 39.000 0.115 0.000 1.160 72 F HN 0.143 nan 8.300 nan 0.000 0.501 90 T N -0.356 114.213 114.554 0.025 0.000 3.100 90 T HA 0.047 4.397 4.350 -0.001 0.000 0.253 90 T C 1.657 176.405 174.700 0.080 0.000 1.118 90 T CA 0.730 62.858 62.100 0.046 0.000 1.058 90 T CB 0.201 69.085 68.868 0.028 0.000 0.953 90 T HN -0.023 nan 8.240 nan 0.000 0.515 91 S N 0.962 116.690 115.700 0.047 0.000 2.522 91 S HA 0.104 4.574 4.470 -0.001 0.000 0.227 91 S C 1.503 176.171 174.600 0.113 0.000 0.986 91 S CA 0.377 58.609 58.200 0.053 0.000 0.929 91 S CB -0.044 63.154 63.200 -0.003 0.000 0.769 91 S HN 0.337 nan 8.310 nan 0.000 0.529 92 K N 0.542 120.993 120.400 0.084 0.000 2.914 92 K HA -0.057 4.263 4.320 -0.001 0.000 0.246 92 K C 0.739 177.391 176.600 0.087 0.000 0.949 92 K CA -0.100 56.218 56.287 0.052 0.000 1.136 92 K CB -0.312 32.204 32.500 0.026 0.000 0.976 92 K HN 0.587 nan 8.250 nan 0.000 0.473 93 W N 0.422 121.671 121.300 -0.084 0.000 2.699 93 W HA -0.134 4.525 4.660 -0.001 0.000 0.249 93 W C 1.274 177.730 176.519 -0.104 0.000 1.280 93 W CA 0.537 57.847 57.345 -0.058 0.000 1.345 93 W CB 0.261 29.706 29.460 -0.025 0.000 1.128 93 W HN -0.014 nan 8.180 nan 0.000 0.642 94 V N 0.796 120.630 119.914 -0.133 0.000 3.217 94 V HA -0.113 4.006 4.120 -0.001 0.000 0.264 94 V C 2.056 177.891 176.094 -0.432 0.000 1.135 94 V CA 2.258 64.226 62.300 -0.553 0.000 1.142 94 V CB -0.771 30.404 31.823 -1.080 0.000 0.754 94 V HN 0.275 nan 8.190 nan 0.000 0.484 95 S N 0.196 115.741 115.700 -0.258 0.000 2.414 95 S HA -0.064 4.406 4.470 -0.001 0.000 0.227 95 S C 1.655 176.152 174.600 -0.171 0.000 1.022 95 S CA 1.417 59.508 58.200 -0.182 0.000 0.958 95 S CB -0.943 62.192 63.200 -0.110 0.000 0.797 95 S HN 0.727 nan 8.310 nan 0.000 0.493 96 N N -0.154 118.411 118.700 -0.224 0.000 2.416 96 N HA 0.223 4.962 4.740 -0.001 0.000 0.177 96 N C 1.186 176.544 175.510 -0.253 0.000 1.036 96 N CA 0.595 53.507 53.050 -0.229 0.000 0.901 96 N CB -0.170 38.171 38.487 -0.243 0.000 0.976 96 N HN 0.392 nan 8.380 nan 0.000 0.444 97 F N 0.870 120.517 119.950 -0.504 0.000 2.234 97 F HA -0.006 4.520 4.527 -0.001 0.000 0.296 97 F C 1.804 177.481 175.800 -0.205 0.000 1.089 97 F CA 0.810 58.577 58.000 -0.387 0.000 1.343 97 F CB 0.030 38.714 39.000 -0.527 0.000 1.040 97 F HN -0.205 nan 8.300 nan 0.000 0.498 98 V N -0.093 119.756 119.914 -0.108 0.000 2.788 98 V HA -0.107 4.013 4.120 -0.001 0.000 0.251 98 V C 2.553 178.583 176.094 -0.106 0.000 1.068 98 V CA 1.286 63.530 62.300 -0.093 0.000 1.090 98 V CB -1.046 30.748 31.823 -0.049 0.000 0.710 98 V HN 0.403 nan 8.190 nan 0.000 0.467 99 A N 0.341 123.098 122.820 -0.106 0.000 1.930 99 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 99 A C 2.372 179.934 177.584 -0.036 0.000 1.175 99 A CA 1.604 53.604 52.037 -0.061 0.000 0.627 99 A CB -0.376 18.581 19.000 -0.071 0.000 0.815 99 A HN 0.481 nan 8.150 nan 0.000 0.443 100 R N -0.262 120.180 120.500 -0.096 0.000 2.075 100 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 100 R C 1.983 178.235 176.300 -0.081 0.000 1.126 100 R CA 1.461 57.534 56.100 -0.046 0.000 0.963 100 R CB -0.349 29.906 30.300 -0.075 0.000 0.858 100 R HN 0.510 nan 8.270 nan 0.000 0.435 101 N N 0.258 118.809 118.700 -0.249 0.000 2.018 101 N HA -0.164 4.576 4.740 -0.001 0.000 0.196 101 N C 1.793 177.232 175.510 -0.119 0.000 1.043 101 N CA 1.318 54.210 53.050 -0.264 0.000 0.856 101 N CB -0.675 37.633 38.487 -0.297 0.000 1.042 101 N HN -0.034 nan 8.380 nan 0.000 0.423 102 V N 0.478 120.357 119.914 -0.058 0.000 2.392 102 V HA -0.258 3.862 4.120 -0.001 0.000 0.249 102 V C 1.990 178.095 176.094 0.018 0.000 1.059 102 V CA 1.597 63.890 62.300 -0.012 0.000 1.051 102 V CB -0.663 31.166 31.823 0.010 0.000 0.658 102 V HN 0.359 nan 8.190 nan 0.000 0.455 103 Y N -0.005 120.268 120.300 -0.046 0.000 2.133 103 Y HA -0.175 4.374 4.550 -0.001 0.000 0.287 103 Y C 2.469 178.377 175.900 0.013 0.000 1.134 103 Y CA 2.060 60.150 58.100 -0.016 0.000 1.133 103 Y CB -0.345 38.107 38.460 -0.014 0.000 0.987 103 Y HN 0.009 nan 8.280 nan 0.000 0.502 104 V N -0.479 119.379 119.914 -0.093 0.000 2.719 104 V HA -0.183 3.936 4.120 -0.001 0.000 0.252 104 V C 1.984 178.064 176.094 -0.022 0.000 1.065 104 V CA 2.503 64.758 62.300 -0.074 0.000 1.086 104 V CB -0.625 31.285 31.823 0.146 0.000 0.700 104 V HN 0.643 nan 8.190 nan 0.000 0.467 105 T N -0.173 114.335 114.554 -0.076 0.000 2.777 105 T HA -0.195 4.154 4.350 -0.001 0.000 0.266 105 T C 1.575 176.261 174.700 -0.023 0.000 1.040 105 T CA 1.949 64.014 62.100 -0.058 0.000 1.141 105 T CB -0.333 68.496 68.868 -0.066 0.000 0.868 105 T HN 0.730 nan 8.240 nan 0.000 0.444 106 D N 1.034 121.390 120.400 -0.073 0.000 2.144 106 D HA -0.030 4.610 4.640 -0.001 0.000 0.199 106 D C 2.181 178.413 176.300 -0.112 0.000 0.984 106 D CA 1.101 55.053 54.000 -0.081 0.000 0.834 106 D CB -0.216 40.530 40.800 -0.091 0.000 0.955 106 D HN 0.342 nan 8.370 nan 0.000 0.465 107 A N -0.737 121.964 122.820 -0.198 0.000 1.930 107 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 107 A C 1.927 179.424 177.584 -0.144 0.000 1.175 107 A CA 0.865 52.768 52.037 -0.223 0.000 0.627 107 A CB -0.940 17.845 19.000 -0.359 0.000 0.815 107 A HN 0.320 nan 8.150 nan 0.000 0.443 108 F N -0.125 119.703 119.950 -0.204 0.000 2.163 108 F HA -0.007 4.520 4.527 -0.001 0.000 0.297 108 F C 2.110 177.812 175.800 -0.165 0.000 1.094 108 F CA 0.984 58.874 58.000 -0.183 0.000 1.290 108 F CB -0.364 38.542 39.000 -0.156 0.000 1.017 108 F HN 0.100 nan 8.300 nan 0.000 0.483 109 I N 0.463 121.036 120.570 0.006 0.000 2.208 109 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 109 I C 2.048 178.118 176.117 -0.077 0.000 1.097 109 I CA 1.803 63.041 61.300 -0.103 0.000 1.363 109 I CB -0.421 37.536 38.000 -0.071 0.000 1.051 109 I HN 0.133 nan 8.210 nan 0.000 0.413 110 K N -0.696 119.672 120.400 -0.054 0.000 2.374 110 K HA 0.032 4.351 4.320 -0.001 0.000 0.196 110 K C 0.722 177.287 176.600 -0.059 0.000 1.023 110 K CA -0.055 56.199 56.287 -0.054 0.000 1.103 110 K CB -0.246 32.220 32.500 -0.057 0.000 0.848 110 K HN 0.133 nan 8.250 nan 0.000 0.528 111 H N 1.619 120.579 119.070 -0.183 0.000 3.001 111 H HA 0.006 4.562 4.556 -0.001 0.000 0.334 111 H C 0.866 176.081 175.328 -0.189 0.000 1.034 111 H CA 0.503 56.417 56.048 -0.224 0.000 1.420 111 H CB 1.099 30.682 29.762 -0.298 0.000 1.405 111 H HN 0.308 nan 8.280 nan 0.000 0.593 112 S N 3.151 118.533 115.700 -0.529 0.000 2.540 112 S HA 0.178 4.647 4.470 -0.001 0.000 0.218 112 S C 0.133 174.488 174.600 -0.407 0.000 0.977 112 S CA -0.523 57.456 58.200 -0.369 0.000 0.918 112 S CB 0.314 63.334 63.200 -0.301 0.000 0.806 112 S HN 0.316 nan 8.310 nan 0.000 0.496 113 K N 1.619 121.655 120.400 -0.607 0.000 2.095 113 K HA 0.483 4.802 4.320 -0.001 0.000 0.252 113 K C -0.512 175.983 176.600 -0.175 0.000 0.977 113 K CA -0.888 55.159 56.287 -0.399 0.000 0.900 113 K CB 1.271 33.541 32.500 -0.384 0.000 1.060 113 K HN 0.021 nan 8.250 nan 0.000 0.449 114 V N 3.148 122.942 119.914 -0.200 0.000 2.425 114 V HA 0.016 4.136 4.120 -0.001 0.000 0.276 114 V C 0.549 176.695 176.094 0.087 0.000 1.017 114 V CA -0.142 62.109 62.300 -0.081 0.000 1.062 114 V CB -0.453 31.267 31.823 -0.172 0.000 0.997 114 V HN 0.431 nan 8.190 nan 0.000 0.476 115 L N 7.056 128.321 121.223 0.070 0.000 2.281 115 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 115 L C -0.147 176.756 176.870 0.055 0.000 1.074 115 L CA 0.155 55.032 54.840 0.061 0.000 0.817 115 L CB 0.724 42.785 42.059 0.003 0.000 1.168 115 L HN 0.501 nan 8.230 nan 0.000 0.434 116 I N 3.505 124.122 120.570 0.078 0.000 2.410 116 I HA 0.214 4.384 4.170 -0.001 0.000 0.286 116 I C -0.487 175.643 176.117 0.021 0.000 1.009 116 I CA -0.418 60.893 61.300 0.019 0.000 1.111 116 I CB 1.957 40.008 38.000 0.085 0.000 1.262 116 I HN 0.574 nan 8.210 nan 0.000 0.443 117 C N 6.779 126.049 119.300 -0.050 0.000 2.319 117 C HA 0.500 4.959 4.460 -0.001 0.000 0.335 117 C C 0.458 175.477 174.990 0.048 0.000 1.274 117 C CA -0.330 58.693 59.018 0.009 0.000 1.806 117 C CB -0.158 27.527 27.740 -0.092 0.000 2.329 117 C HN 0.887 nan 8.230 nan 0.000 0.524 118 C N 7.483 126.886 119.300 0.173 0.000 2.168 118 C HA 0.305 4.764 4.460 -0.001 0.000 0.333 118 C C 0.367 175.634 174.990 0.463 0.000 1.106 118 C CA -0.571 58.616 59.018 0.282 0.000 1.574 118 C CB -1.421 26.333 27.740 0.023 0.000 2.055 118 C HN 0.875 nan 8.230 nan 0.000 0.473 119 L N 5.957 127.392 121.223 0.352 0.000 2.433 119 L HA 0.149 4.488 4.340 -0.001 0.000 0.284 119 L C 1.144 178.092 176.870 0.129 0.000 1.120 119 L CA 0.240 55.180 54.840 0.167 0.000 0.879 119 L CB 0.267 42.346 42.059 0.033 0.000 1.232 119 L HN 0.768 nan 8.230 nan 0.000 0.454 120 N N 2.968 121.828 118.700 0.266 0.000 2.336 120 N HA 0.104 4.844 4.740 -0.001 0.000 0.189 120 N C 0.355 175.829 175.510 -0.060 0.000 1.113 120 N CA 0.357 53.421 53.050 0.024 0.000 0.858 120 N CB 1.115 39.741 38.487 0.231 0.000 0.970 120 N HN 0.585 nan 8.380 nan 0.000 0.471 121 G N -0.202 108.567 108.800 -0.052 0.000 2.323 121 G HA2 0.236 4.196 3.960 -0.001 0.000 0.291 121 G HA3 0.236 4.196 3.960 -0.001 0.000 0.291 121 G C -3.394 171.320 174.900 -0.311 0.000 1.278 121 G CA -0.912 44.053 45.100 -0.225 0.000 0.860 121 G HN -0.052 nan 8.290 nan 0.000 0.504 122 P HA 0.467 nan 4.420 nan 0.000 0.269 122 P C -0.406 176.686 177.300 -0.348 0.000 1.209 122 P CA 0.409 62.994 63.100 -0.858 0.000 0.776 122 P CB 1.254 31.971 31.700 -1.640 0.000 0.876 123 A N 3.308 125.990 122.820 -0.230 0.000 2.371 123 A HA 0.768 5.087 4.320 -0.001 0.000 0.311 123 A C -0.796 176.749 177.584 -0.064 0.000 1.068 123 A CA -0.641 51.410 52.037 0.024 0.000 0.744 123 A CB 0.772 19.827 19.000 0.091 0.000 1.239 123 A HN 0.428 nan 8.150 nan 0.000 0.435 124 I N 1.430 122.016 120.570 0.027 0.000 2.689 124 I HA 0.641 4.811 4.170 -0.001 0.000 0.299 124 I C 1.002 177.108 176.117 -0.019 0.000 1.059 124 I CA 0.075 61.356 61.300 -0.031 0.000 1.055 124 I CB 2.138 40.190 38.000 0.087 0.000 1.243 124 I HN 1.187 nan 8.210 nan 0.000 0.425 125 G N 3.329 112.091 108.800 -0.064 0.000 2.550 125 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.277 125 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.277 125 G C 0.452 175.458 174.900 0.177 0.000 1.190 125 G CA 0.509 45.678 45.100 0.115 0.000 0.971 125 G HN 0.632 nan 8.290 nan 0.000 0.559 126 L N 1.691 123.012 121.223 0.164 0.000 2.127 126 L HA 0.040 4.380 4.340 -0.001 0.000 0.211 126 L C 3.187 180.079 176.870 0.037 0.000 1.089 126 L CA 3.503 58.352 54.840 0.016 0.000 0.757 126 L CB -0.713 41.150 42.059 -0.328 0.000 0.899 126 L HN 1.245 nan 8.230 nan 0.000 0.434 127 S N -1.225 114.577 115.700 0.170 0.000 2.436 127 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 127 S C 2.090 176.778 174.600 0.147 0.000 1.014 127 S CA 0.520 58.868 58.200 0.247 0.000 0.950 127 S CB -0.623 62.798 63.200 0.368 0.000 0.784 127 S HN 0.443 nan 8.310 nan 0.000 0.504 128 A N 1.744 124.590 122.820 0.044 0.000 1.969 128 A HA 0.375 4.694 4.320 -0.001 0.000 0.218 128 A C 2.470 180.136 177.584 0.138 0.000 1.169 128 A CA 1.479 53.468 52.037 -0.080 0.000 0.635 128 A CB -1.296 17.372 19.000 -0.554 0.000 0.810 128 A HN 0.855 nan 8.150 nan 0.000 0.445 129 A N -0.095 122.858 122.820 0.222 0.000 1.930 129 A HA 0.037 4.357 4.320 -0.001 0.000 0.217 129 A C 2.105 179.703 177.584 0.024 0.000 1.175 129 A CA 1.338 53.526 52.037 0.251 0.000 0.627 129 A CB -0.520 18.602 19.000 0.203 0.000 0.815 129 A HN 0.472 nan 8.150 nan 0.000 0.443 130 L N -0.422 120.721 121.223 -0.133 0.000 2.093 130 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 130 L C 2.424 179.171 176.870 -0.204 0.000 1.085 130 L CA 0.808 55.382 54.840 -0.442 0.000 0.755 130 L CB -0.757 40.823 42.059 -0.797 0.000 0.904 130 L HN 0.206 nan 8.230 nan 0.000 0.435 131 V N 0.701 120.573 119.914 -0.071 0.000 2.324 131 V HA -0.318 3.801 4.120 -0.001 0.000 0.250 131 V C 2.731 178.911 176.094 0.143 0.000 1.060 131 V CA 1.931 64.213 62.300 -0.029 0.000 1.042 131 V CB -1.019 30.750 31.823 -0.090 0.000 0.650 131 V HN 0.513 nan 8.190 nan 0.000 0.450 132 A N -0.851 122.108 122.820 0.231 0.000 2.168 132 A HA 0.038 4.358 4.320 -0.001 0.000 0.215 132 A C 2.021 179.695 177.584 0.149 0.000 1.152 132 A CA 1.054 53.283 52.037 0.319 0.000 0.716 132 A CB -0.388 18.760 19.000 0.247 0.000 0.794 132 A HN 0.557 nan 8.150 nan 0.000 0.465 133 L N -0.864 120.386 121.223 0.046 0.000 2.607 133 L HA 0.086 4.425 4.340 -0.001 0.000 0.228 133 L C 0.265 177.153 176.870 0.031 0.000 1.123 133 L CA -0.562 54.266 54.840 -0.020 0.000 0.890 133 L CB -0.090 41.942 42.059 -0.045 0.000 1.103 133 L HN 0.269 nan 8.230 nan 0.000 0.468 134 C N 0.633 119.959 119.300 0.042 0.000 2.604 134 C HA 0.034 4.494 4.460 -0.001 0.000 0.396 134 C C 1.795 176.738 174.990 -0.079 0.000 1.282 134 C CA -0.738 58.291 59.018 0.020 0.000 2.292 134 C CB 0.842 28.585 27.740 0.005 0.000 2.633 134 C HN 0.435 nan 8.230 nan 0.000 0.620 135 D N 0.688 121.049 120.400 -0.065 0.000 2.194 135 D HA 0.080 4.720 4.640 -0.001 0.000 0.204 135 D C 0.187 176.396 176.300 -0.152 0.000 0.964 135 D CA 1.457 55.407 54.000 -0.084 0.000 0.846 135 D CB 0.305 41.084 40.800 -0.036 0.000 0.962 135 D HN 0.502 nan 8.370 nan 0.000 0.490 136 I N 0.544 120.994 120.570 -0.200 0.000 2.619 136 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 136 I C -1.019 174.818 176.117 -0.465 0.000 1.100 136 I CA -0.768 60.334 61.300 -0.329 0.000 1.043 136 I CB 3.244 41.071 38.000 -0.289 0.000 1.239 136 I HN -0.389 nan 8.210 nan 0.000 0.420 137 V N 5.898 125.455 119.914 -0.595 0.000 2.588 137 V HA 0.474 4.594 4.120 -0.001 0.000 0.304 137 V C -1.227 174.603 176.094 -0.440 0.000 1.042 137 V CA -0.737 61.260 62.300 -0.506 0.000 0.877 137 V CB 1.848 33.327 31.823 -0.574 0.000 0.996 137 V HN 0.470 nan 8.190 nan 0.000 0.425 138 Y N 1.886 122.253 120.300 0.111 0.000 2.393 138 Y HA 0.646 5.196 4.550 -0.001 0.000 0.341 138 Y C 0.574 176.691 175.900 0.361 0.000 0.988 138 Y CA -0.767 57.504 58.100 0.285 0.000 1.078 138 Y CB 2.368 41.033 38.460 0.342 0.000 1.203 138 Y HN 0.664 nan 8.280 nan 0.000 0.453 139 S N 2.491 118.507 115.700 0.526 0.000 2.537 139 S HA 0.399 4.868 4.470 -0.001 0.000 0.301 139 S C 0.475 175.046 174.600 -0.047 0.000 1.092 139 S CA -0.850 57.483 58.200 0.222 0.000 1.048 139 S CB 1.677 65.034 63.200 0.260 0.000 1.053 139 S HN 0.883 nan 8.310 nan 0.000 0.501 140 I N 1.462 121.576 120.570 -0.759 0.000 2.163 140 I HA -0.098 4.071 4.170 -0.001 0.000 0.240 140 I C 0.270 176.208 176.117 -0.297 0.000 1.081 140 I CA 1.577 62.272 61.300 -1.009 0.000 1.353 140 I CB -0.191 37.094 38.000 -1.192 0.000 1.054 140 I HN 0.982 nan 8.210 nan 0.000 0.407 141 N N -1.322 117.238 118.700 -0.234 0.000 3.277 141 N HA 0.080 4.819 4.740 -0.001 0.000 0.278 141 N C -0.642 174.660 175.510 -0.347 0.000 1.544 141 N CA -0.129 52.795 53.050 -0.209 0.000 0.869 141 N CB 0.071 38.451 38.487 -0.178 0.000 1.584 141 N HN -0.019 nan 8.380 nan 0.000 0.564 142 D N -1.236 118.826 120.400 -0.564 0.000 2.324 142 D HA 0.046 4.686 4.640 -0.001 0.000 0.235 142 D C 0.173 176.238 176.300 -0.392 0.000 1.095 142 D CA 0.499 53.883 54.000 -1.026 0.000 0.871 142 D CB -0.028 40.113 40.800 -1.098 0.000 0.906 142 D HN 0.588 nan 8.370 nan 0.000 0.522 143 K N 0.177 120.459 120.400 -0.197 0.000 2.353 143 K HA 0.106 4.426 4.320 -0.001 0.000 0.195 143 K C 0.650 177.255 176.600 0.008 0.000 1.031 143 K CA -0.023 56.233 56.287 -0.052 0.000 1.079 143 K CB 0.982 33.446 32.500 -0.059 0.000 0.857 143 K HN 0.193 nan 8.250 nan 0.000 0.535 144 V N 0.243 120.141 119.914 -0.026 0.000 2.999 144 V HA 0.080 4.199 4.120 -0.001 0.000 0.307 144 V C -0.341 175.820 176.094 0.112 0.000 1.084 144 V CA -0.266 62.005 62.300 -0.049 0.000 1.155 144 V CB -0.414 31.414 31.823 0.007 0.000 0.975 144 V HN 0.315 nan 8.190 nan 0.000 0.490 145 Y N 1.322 121.620 120.300 -0.003 0.000 2.656 145 Y HA 0.802 5.352 4.550 -0.001 0.000 0.334 145 Y C -1.496 174.385 175.900 -0.032 0.000 1.179 145 Y CA -1.775 56.329 58.100 0.007 0.000 1.050 145 Y CB 1.521 39.975 38.460 -0.010 0.000 1.308 145 Y HN 0.654 nan 8.280 nan 0.000 0.456 146 L N 3.422 124.764 121.223 0.199 0.000 2.356 146 L HA 0.617 4.956 4.340 -0.001 0.000 0.277 146 L C -1.450 175.443 176.870 0.037 0.000 0.996 146 L CA -0.960 53.868 54.840 -0.019 0.000 0.822 146 L CB 1.956 43.947 42.059 -0.114 0.000 1.256 146 L HN 0.669 nan 8.230 nan 0.000 0.413 147 L N 3.580 124.700 121.223 -0.172 0.000 2.362 147 L HA 0.513 4.852 4.340 -0.001 0.000 0.275 147 L C -1.499 175.061 176.870 -0.516 0.000 0.998 147 L CA -0.055 54.707 54.840 -0.130 0.000 0.820 147 L CB 1.394 43.510 42.059 0.095 0.000 1.270 147 L HN 0.295 nan 8.230 nan 0.000 0.415 148 Y N 6.054 126.256 120.300 -0.163 0.000 2.805 148 Y HA 0.432 4.981 4.550 -0.001 0.000 0.339 148 Y C -1.858 173.627 175.900 -0.691 0.000 1.012 148 Y CA -1.875 55.863 58.100 -0.604 0.000 1.262 148 Y CB 0.882 38.929 38.460 -0.689 0.000 1.100 148 Y HN 0.514 nan 8.280 nan 0.000 0.559 149 P HA 0.087 nan 4.420 nan 0.000 0.236 149 P C 0.535 177.828 177.300 -0.012 0.000 1.709 149 P CA 0.157 63.180 63.100 -0.128 0.000 0.942 149 P CB -0.585 31.107 31.700 -0.013 0.000 1.615 150 F N 0.981 121.001 119.950 0.117 0.000 2.134 150 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 150 F C 2.555 178.370 175.800 0.026 0.000 1.097 150 F CA 0.796 58.838 58.000 0.071 0.000 1.264 150 F CB -1.091 37.928 39.000 0.030 0.000 1.001 150 F HN 0.057 nan 8.300 nan 0.000 0.479 151 A N -0.111 122.801 122.820 0.153 0.000 2.067 151 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 151 A C 1.820 179.455 177.584 0.086 0.000 1.158 151 A CA 1.745 53.835 52.037 0.089 0.000 0.661 151 A CB -0.667 18.358 19.000 0.042 0.000 0.801 151 A HN 0.349 nan 8.150 nan 0.000 0.452 152 N N -0.472 118.282 118.700 0.090 0.000 2.422 152 N HA 0.108 4.848 4.740 -0.001 0.000 0.181 152 N C 1.002 176.576 175.510 0.106 0.000 1.080 152 N CA 0.503 53.603 53.050 0.084 0.000 0.893 152 N CB -0.112 38.416 38.487 0.068 0.000 0.973 152 N HN 0.473 nan 8.380 nan 0.000 0.456 153 L N -1.310 120.001 121.223 0.146 0.000 2.640 153 L HA 0.335 4.674 4.340 -0.001 0.000 0.230 153 L C 0.931 177.868 176.870 0.113 0.000 1.123 153 L CA 0.118 55.075 54.840 0.195 0.000 0.900 153 L CB -0.057 42.194 42.059 0.320 0.000 1.146 153 L HN 0.088 nan 8.230 nan 0.000 0.484 154 G N 1.182 110.021 108.800 0.065 0.000 2.249 154 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.273 154 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.273 154 G C -0.004 174.853 174.900 -0.072 0.000 1.036 154 G CA 0.485 45.598 45.100 0.021 0.000 0.824 154 G HN 0.280 nan 8.290 nan 0.000 0.504 155 L N -1.110 120.050 121.223 -0.106 0.000 2.216 155 L HA 0.883 5.222 4.340 -0.001 0.000 0.260 155 L C 1.016 177.667 176.870 -0.365 0.000 1.036 155 L CA -1.445 53.225 54.840 -0.283 0.000 0.914 155 L CB 1.474 43.482 42.059 -0.085 0.000 1.501 155 L HN 0.301 nan 8.230 nan 0.000 0.485 156 I N -3.692 116.604 120.570 -0.457 0.000 3.457 156 I HA 0.515 4.685 4.170 -0.001 0.000 0.307 156 I C -0.107 175.630 176.117 -0.633 0.000 1.138 156 I CA -0.826 60.217 61.300 -0.428 0.000 0.974 156 I CB 1.753 39.464 38.000 -0.481 0.000 1.324 156 I HN 0.576 nan 8.210 nan 0.000 0.485 157 T N 0.436 114.715 114.554 -0.458 0.000 2.939 157 T HA 0.264 4.614 4.350 -0.001 0.000 0.319 157 T C -0.241 174.089 174.700 -0.618 0.000 1.082 157 T CA -0.179 61.555 62.100 -0.611 0.000 1.133 157 T CB 0.271 69.024 68.868 -0.192 0.000 1.019 157 T HN 0.921 nan 8.240 nan 0.000 0.548 158 E N 0.222 120.053 120.200 -0.615 0.000 2.460 158 E HA 0.528 4.877 4.350 -0.001 0.000 0.277 158 E C 0.477 177.027 176.600 -0.084 0.000 1.010 158 E CA -1.081 55.146 56.400 -0.289 0.000 0.838 158 E CB 0.778 30.307 29.700 -0.285 0.000 1.448 158 E HN 1.096 nan 8.360 nan 0.000 0.462 159 G N -0.391 108.374 108.800 -0.058 0.000 2.321 159 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.287 159 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.287 159 G C 1.029 175.943 174.900 0.024 0.000 1.018 159 G CA 1.077 46.156 45.100 -0.034 0.000 0.855 159 G HN 1.765 nan 8.290 nan 0.000 0.507 160 G N -1.981 106.844 108.800 0.042 0.000 2.148 160 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.254 160 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.254 160 G C 1.481 176.447 174.900 0.108 0.000 0.981 160 G CA 1.626 46.806 45.100 0.133 0.000 0.670 160 G HN 2.141 nan 8.290 nan 0.000 0.528 161 T N -2.585 111.989 114.554 0.033 0.000 2.962 161 T HA -0.052 4.297 4.350 -0.001 0.000 0.270 161 T C 2.201 176.852 174.700 -0.081 0.000 1.088 161 T CA 2.150 64.231 62.100 -0.032 0.000 1.127 161 T CB -0.492 68.344 68.868 -0.053 0.000 0.883 161 T HN 0.338 nan 8.240 nan 0.000 0.493 162 T N 1.696 116.199 114.554 -0.085 0.000 2.699 162 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 162 T C 1.988 176.594 174.700 -0.157 0.000 1.036 162 T CA 1.440 63.469 62.100 -0.118 0.000 1.147 162 T CB -0.417 68.386 68.868 -0.109 0.000 0.862 162 T HN 0.329 nan 8.240 nan 0.000 0.446 163 V N 1.237 121.026 119.914 -0.209 0.000 2.672 163 V HA -0.036 4.084 4.120 -0.001 0.000 0.242 163 V C 2.727 178.651 176.094 -0.283 0.000 1.059 163 V CA 1.396 63.469 62.300 -0.378 0.000 1.081 163 V CB -0.311 31.017 31.823 -0.826 0.000 0.752 163 V HN 0.605 nan 8.190 nan 0.000 0.472 164 S N 0.496 116.160 115.700 -0.059 0.000 2.383 164 S HA -0.105 4.364 4.470 -0.001 0.000 0.227 164 S C 1.980 176.583 174.600 0.004 0.000 1.026 164 S CA 1.353 59.623 58.200 0.117 0.000 0.981 164 S CB -0.549 62.816 63.200 0.275 0.000 0.818 164 S HN 0.487 nan 8.310 nan 0.000 0.472 165 L N 1.372 122.561 121.223 -0.057 0.000 2.027 165 L HA 0.056 4.396 4.340 -0.001 0.000 0.206 165 L C -0.611 176.308 176.870 0.081 0.000 1.074 165 L CA 1.081 55.911 54.840 -0.017 0.000 0.745 165 L CB -1.762 40.184 42.059 -0.188 0.000 0.898 165 L HN 0.278 nan 8.230 nan 0.000 0.433 166 P HA -0.169 nan 4.420 nan 0.000 0.219 166 P C 1.975 179.272 177.300 -0.005 0.000 1.150 166 P CA 1.211 64.328 63.100 0.028 0.000 0.814 166 P CB 0.113 31.802 31.700 -0.018 0.000 0.787 167 L N -0.304 120.877 121.223 -0.070 0.000 2.005 167 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 167 L C 1.694 178.523 176.870 -0.068 0.000 1.072 167 L CA 2.000 56.781 54.840 -0.097 0.000 0.744 167 L CB -0.281 41.692 42.059 -0.143 0.000 0.895 167 L HN -0.021 nan 8.230 nan 0.000 0.433 168 K N -1.719 118.613 120.400 -0.114 0.000 2.361 168 K HA 0.067 4.386 4.320 -0.001 0.000 0.194 168 K C 1.069 177.368 176.600 -0.502 0.000 1.032 168 K CA 0.383 56.505 56.287 -0.275 0.000 1.048 168 K CB 0.484 32.803 32.500 -0.301 0.000 0.842 168 K HN 0.240 nan 8.250 nan 0.000 0.526 169 F N 0.371 120.334 119.950 0.021 0.000 2.798 169 F HA 0.237 4.763 4.527 -0.001 0.000 0.328 169 F C 0.642 176.495 175.800 0.088 0.000 1.098 169 F CA -0.228 57.816 58.000 0.073 0.000 1.172 169 F CB 1.608 40.703 39.000 0.158 0.000 1.072 169 F HN 0.001 nan 8.300 nan 0.000 0.555 170 G N 0.786 109.698 108.800 0.186 0.000 2.777 170 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 170 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 170 G C 0.381 175.381 174.900 0.167 0.000 1.177 170 G CA -0.103 45.084 45.100 0.145 0.000 0.775 170 G HN 0.143 nan 8.290 nan 0.000 0.613 171 T N 0.552 115.188 114.554 0.136 0.000 2.770 171 T HA -0.098 4.251 4.350 -0.001 0.000 0.263 171 T C 2.388 177.233 174.700 0.243 0.000 1.039 171 T CA 2.236 64.444 62.100 0.180 0.000 1.142 171 T CB -0.256 68.703 68.868 0.153 0.000 0.868 171 T HN 0.515 nan 8.240 nan 0.000 0.435 172 N N 0.834 119.628 118.700 0.157 0.000 2.084 172 N HA -0.051 4.688 4.740 -0.001 0.000 0.190 172 N C 2.069 177.659 175.510 0.133 0.000 1.030 172 N CA 1.712 54.840 53.050 0.131 0.000 0.849 172 N CB -1.126 37.396 38.487 0.059 0.000 1.012 172 N HN 0.363 nan 8.380 nan 0.000 0.423 173 T N 0.397 115.016 114.554 0.108 0.000 2.720 173 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 173 T C 1.838 176.538 174.700 0.001 0.000 1.037 173 T CA 1.696 63.822 62.100 0.043 0.000 1.144 173 T CB -0.586 68.336 68.868 0.090 0.000 0.864 173 T HN 0.323 nan 8.240 nan 0.000 0.444 174 T N 0.777 115.416 114.554 0.141 0.000 2.720 174 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 174 T C 1.622 176.325 174.700 0.005 0.000 1.037 174 T CA 1.306 63.490 62.100 0.140 0.000 1.144 174 T CB -0.500 68.448 68.868 0.134 0.000 0.864 174 T HN 0.447 nan 8.240 nan 0.000 0.444 175 Y N 1.078 121.361 120.300 -0.029 0.000 2.242 175 Y HA -0.073 4.477 4.550 -0.001 0.000 0.291 175 Y C 2.631 178.454 175.900 -0.129 0.000 1.137 175 Y CA 1.374 59.427 58.100 -0.078 0.000 1.181 175 Y CB -0.200 38.224 38.460 -0.059 0.000 0.989 175 Y HN 0.213 nan 8.280 nan 0.000 0.527 176 E N -0.416 119.832 120.200 0.080 0.000 2.077 176 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 176 E C 2.046 178.623 176.600 -0.038 0.000 0.989 176 E CA 1.981 58.425 56.400 0.073 0.000 0.800 176 E CB -0.553 29.189 29.700 0.069 0.000 0.746 176 E HN 0.419 nan 8.360 nan 0.000 0.452 177 C N -0.020 119.137 119.300 -0.238 0.000 2.466 177 C HA 0.064 4.524 4.460 -0.001 0.000 0.278 177 C C 2.625 177.516 174.990 -0.166 0.000 1.288 177 C CA 0.365 59.170 59.018 -0.355 0.000 1.722 177 C CB -0.989 26.128 27.740 -1.037 0.000 2.017 177 C HN 0.453 nan 8.230 nan 0.000 0.488 178 L N -0.083 121.061 121.223 -0.131 0.000 2.072 178 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 178 L C 2.737 179.521 176.870 -0.143 0.000 1.079 178 L CA 1.117 55.902 54.840 -0.092 0.000 0.752 178 L CB -0.560 41.444 42.059 -0.092 0.000 0.906 178 L HN 0.280 nan 8.230 nan 0.000 0.436 179 M N -0.823 118.618 119.600 -0.266 0.000 2.175 179 M HA -0.131 4.348 4.480 -0.001 0.000 0.264 179 M C 1.594 177.591 176.300 -0.504 0.000 1.063 179 M CA 1.725 56.750 55.300 -0.459 0.000 1.119 179 M CB -0.806 31.354 32.600 -0.734 0.000 1.377 179 M HN 0.135 nan 8.290 nan 0.000 0.415 180 F N -0.226 119.716 119.950 -0.014 0.000 2.647 180 F HA 0.223 4.749 4.527 -0.001 0.000 0.300 180 F C 0.649 176.425 175.800 -0.041 0.000 1.106 180 F CA -0.609 57.376 58.000 -0.024 0.000 1.313 180 F CB -0.347 38.632 39.000 -0.035 0.000 1.007 180 F HN 0.226 nan 8.300 nan 0.000 0.536 181 N N 2.054 120.783 118.700 0.049 0.000 2.714 181 N HA -0.252 4.488 4.740 -0.001 0.000 0.253 181 N C -0.912 174.595 175.510 -0.005 0.000 1.024 181 N CA 0.519 53.577 53.050 0.013 0.000 0.726 181 N CB -0.831 37.673 38.487 0.029 0.000 0.908 181 N HN 0.391 nan 8.380 nan 0.000 0.542 182 K N 0.407 120.784 120.400 -0.038 0.000 2.259 182 K HA 0.555 4.875 4.320 -0.001 0.000 0.249 182 K C -2.397 174.115 176.600 -0.148 0.000 0.942 182 K CA -2.003 54.229 56.287 -0.091 0.000 0.816 182 K CB 1.571 34.017 32.500 -0.090 0.000 1.155 182 K HN 0.081 nan 8.250 nan 0.000 0.428 183 P HA 0.040 nan 4.420 nan 0.000 0.271 183 P C -0.890 176.308 177.300 -0.169 0.000 1.218 183 P CA -0.047 62.983 63.100 -0.116 0.000 0.780 183 P CB 0.325 31.856 31.700 -0.282 0.000 0.901 184 F N 2.195 122.067 119.950 -0.129 0.000 2.405 184 F HA 0.254 4.781 4.527 -0.001 0.000 0.358 184 F C 1.455 177.194 175.800 -0.101 0.000 1.151 184 F CA 0.103 57.945 58.000 -0.264 0.000 1.161 184 F CB 0.147 38.786 39.000 -0.602 0.000 1.245 184 F HN 0.048 nan 8.300 nan 0.000 0.545 185 K N 1.503 121.940 120.400 0.061 0.000 2.127 185 K HA 0.108 4.428 4.320 -0.001 0.000 0.240 185 K C 0.835 177.547 176.600 0.185 0.000 1.024 185 K CA -0.671 55.702 56.287 0.144 0.000 0.918 185 K CB 0.607 33.155 32.500 0.079 0.000 1.108 185 K HN 0.511 nan 8.250 nan 0.000 0.485 186 Y N 1.574 121.944 120.300 0.115 0.000 2.128 186 Y HA -0.315 4.235 4.550 -0.001 0.000 0.284 186 Y C 1.377 177.351 175.900 0.123 0.000 1.154 186 Y CA 2.131 60.306 58.100 0.125 0.000 1.149 186 Y CB -0.117 38.400 38.460 0.095 0.000 0.976 186 Y HN 0.651 nan 8.280 nan 0.000 0.505 187 D N 0.078 120.537 120.400 0.099 0.000 2.123 187 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 187 D C 2.240 178.530 176.300 -0.017 0.000 0.992 187 D CA 1.560 55.567 54.000 0.011 0.000 0.833 187 D CB -0.279 40.570 40.800 0.083 0.000 0.954 187 D HN 0.324 nan 8.370 nan 0.000 0.455 188 I N 0.408 120.998 120.570 0.033 0.000 2.286 188 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 188 I C 2.291 178.523 176.117 0.193 0.000 1.115 188 I CA 0.940 62.293 61.300 0.088 0.000 1.392 188 I CB -0.672 37.351 38.000 0.038 0.000 1.065 188 I HN 0.130 nan 8.210 nan 0.000 0.418 189 M N -0.411 119.293 119.600 0.174 0.000 2.080 189 M HA -0.264 4.215 4.480 -0.001 0.000 0.260 189 M C 2.597 178.960 176.300 0.105 0.000 1.068 189 M CA 1.779 57.241 55.300 0.271 0.000 1.109 189 M CB -0.516 32.235 32.600 0.251 0.000 1.342 189 M HN 0.267 nan 8.290 nan 0.000 0.405 190 C N 0.255 119.478 119.300 -0.128 0.000 2.457 190 C HA -0.080 4.380 4.460 -0.001 0.000 0.278 190 C C 2.342 177.319 174.990 -0.021 0.000 1.309 190 C CA 0.659 59.593 59.018 -0.140 0.000 1.735 190 C CB -1.097 26.469 27.740 -0.291 0.000 1.992 190 C HN 0.550 nan 8.230 nan 0.000 0.493 191 E N 0.889 121.092 120.200 0.006 0.000 2.265 191 E HA -0.140 4.210 4.350 -0.001 0.000 0.196 191 E C 1.344 177.986 176.600 0.070 0.000 0.996 191 E CA 0.780 57.206 56.400 0.043 0.000 0.832 191 E CB -0.136 29.596 29.700 0.053 0.000 0.756 191 E HN 0.655 nan 8.360 nan 0.000 0.491 192 N N -0.707 118.054 118.700 0.102 0.000 2.205 192 N HA 0.037 4.776 4.740 -0.001 0.000 0.201 192 N C 0.554 176.091 175.510 0.044 0.000 1.128 192 N CA 0.692 53.790 53.050 0.081 0.000 0.867 192 N CB 1.611 40.161 38.487 0.105 0.000 0.996 192 N HN 0.186 nan 8.380 nan 0.000 0.503 193 G N 1.607 110.441 108.800 0.056 0.000 2.198 193 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.257 193 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.257 193 G C 0.405 175.330 174.900 0.042 0.000 1.042 193 G CA 0.188 45.310 45.100 0.037 0.000 0.791 193 G HN 0.425 nan 8.290 nan 0.000 0.502 194 F N 0.053 119.942 119.950 -0.102 0.000 2.367 194 F HA 0.424 4.951 4.527 -0.001 0.000 0.298 194 F C 1.327 177.086 175.800 -0.069 0.000 1.094 194 F CA 0.435 58.343 58.000 -0.153 0.000 1.409 194 F CB 0.246 39.128 39.000 -0.197 0.000 1.064 194 F HN 0.188 nan 8.300 nan 0.000 0.528 195 I N 0.232 120.844 120.570 0.070 0.000 2.339 195 I HA 0.100 4.269 4.170 -0.001 0.000 0.290 195 I C 1.187 177.335 176.117 0.051 0.000 0.994 195 I CA -0.250 61.073 61.300 0.039 0.000 1.191 195 I CB 1.634 39.735 38.000 0.168 0.000 1.343 195 I HN -0.130 nan 8.210 nan 0.000 0.458 196 S N 4.466 120.187 115.700 0.035 0.000 2.436 196 S HA -0.013 4.457 4.470 -0.001 0.000 0.228 196 S C 0.501 175.249 174.600 0.247 0.000 1.014 196 S CA 0.846 59.119 58.200 0.122 0.000 0.950 196 S CB -0.024 63.237 63.200 0.102 0.000 0.784 196 S HN 0.623 nan 8.310 nan 0.000 0.504 197 K N 1.173 121.804 120.400 0.385 0.000 2.570 197 K HA 0.142 4.461 4.320 -0.001 0.000 0.256 197 K C -1.923 174.893 176.600 0.359 0.000 0.939 197 K CA -0.451 55.995 56.287 0.266 0.000 0.833 197 K CB 0.986 33.542 32.500 0.094 0.000 1.318 197 K HN 0.083 nan 8.250 nan 0.000 0.433 198 N N 4.608 123.448 118.700 0.233 0.000 2.434 198 N HA 0.184 4.923 4.740 -0.001 0.000 0.272 198 N C -0.245 175.358 175.510 0.155 0.000 1.040 198 N CA -0.321 52.908 53.050 0.300 0.000 0.956 198 N CB 0.470 39.141 38.487 0.307 0.000 1.108 198 N HN 0.455 nan 8.380 nan 0.000 0.481 199 F N 2.136 122.161 119.950 0.125 0.000 2.789 199 F HA 0.111 4.638 4.527 -0.001 0.000 0.300 199 F C 1.093 176.920 175.800 0.044 0.000 1.132 199 F CA -0.195 57.870 58.000 0.109 0.000 1.404 199 F CB -0.544 38.604 39.000 0.247 0.000 1.114 199 F HN 0.565 nan 8.300 nan 0.000 0.584 200 N N 1.471 120.248 118.700 0.128 0.000 2.667 200 N HA -0.247 4.492 4.740 -0.001 0.000 0.263 200 N C -0.923 174.614 175.510 0.046 0.000 1.038 200 N CA 0.577 53.649 53.050 0.036 0.000 0.749 200 N CB -0.800 37.695 38.487 0.013 0.000 0.892 200 N HN 0.269 nan 8.380 nan 0.000 0.546 201 M N 0.367 119.988 119.600 0.035 0.000 2.591 201 M HA 0.516 4.996 4.480 -0.001 0.000 0.306 201 M C -2.241 174.047 176.300 -0.020 0.000 1.190 201 M CA -1.970 53.352 55.300 0.037 0.000 0.889 201 M CB 2.126 34.785 32.600 0.098 0.000 1.728 201 M HN -0.083 nan 8.290 nan 0.000 0.458 202 P HA 0.123 nan 4.420 nan 0.000 0.269 202 P C -0.137 177.146 177.300 -0.028 0.000 1.209 202 P CA 0.034 63.124 63.100 -0.017 0.000 0.776 202 P CB 0.502 32.203 31.700 0.001 0.000 0.876 203 S N 0.587 116.264 115.700 -0.039 0.000 2.555 203 S HA -0.083 4.387 4.470 -0.001 0.000 0.230 203 S C 1.608 176.208 174.600 -0.000 0.000 0.978 203 S CA 1.118 59.295 58.200 -0.039 0.000 0.934 203 S CB -0.628 62.546 63.200 -0.043 0.000 0.766 203 S HN 0.664 nan 8.310 nan 0.000 0.533 204 S N 0.848 116.554 115.700 0.010 0.000 2.527 204 S HA 0.150 4.619 4.470 -0.001 0.000 0.222 204 S C 0.504 175.124 174.600 0.033 0.000 0.985 204 S CA -0.049 58.166 58.200 0.024 0.000 0.921 204 S CB -0.086 63.126 63.200 0.020 0.000 0.772 204 S HN 0.300 nan 8.310 nan 0.000 0.529 205 N N 0.671 119.393 118.700 0.037 0.000 2.727 205 N HA 0.587 5.327 4.740 -0.001 0.000 0.252 205 N C 0.460 176.023 175.510 0.088 0.000 1.283 205 N CA 0.165 53.248 53.050 0.056 0.000 0.782 205 N CB 1.126 39.642 38.487 0.048 0.000 1.199 205 N HN 0.165 nan 8.380 nan 0.000 0.520 206 A N 1.578 124.462 122.820 0.106 0.000 1.972 206 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 206 A C 1.847 179.530 177.584 0.166 0.000 1.169 206 A CA 1.234 53.382 52.037 0.186 0.000 0.635 206 A CB -0.263 18.846 19.000 0.182 0.000 0.810 206 A HN 0.693 nan 8.150 nan 0.000 0.446 207 E N -0.425 119.834 120.200 0.098 0.000 2.085 207 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 207 E C 2.209 178.815 176.600 0.009 0.000 0.994 207 E CA 1.015 57.440 56.400 0.043 0.000 0.801 207 E CB -0.184 29.545 29.700 0.048 0.000 0.743 207 E HN 0.609 nan 8.360 nan 0.000 0.453 208 A N 0.368 123.214 122.820 0.043 0.000 1.968 208 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 208 A C 1.902 179.496 177.584 0.017 0.000 1.169 208 A CA 0.749 52.800 52.037 0.024 0.000 0.638 208 A CB -0.670 18.355 19.000 0.042 0.000 0.812 208 A HN 0.456 nan 8.150 nan 0.000 0.446 209 F N 1.488 121.381 119.950 -0.095 0.000 2.102 209 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 209 F C 2.019 177.660 175.800 -0.264 0.000 1.105 209 F CA 1.960 59.845 58.000 -0.192 0.000 1.239 209 F CB -0.185 38.729 39.000 -0.143 0.000 0.991 209 F HN 0.194 nan 8.300 nan 0.000 0.474 210 N N 1.158 119.622 118.700 -0.394 0.000 2.104 210 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 210 N C 1.968 177.224 175.510 -0.424 0.000 1.024 210 N CA 1.599 54.348 53.050 -0.502 0.000 0.853 210 N CB -0.817 37.468 38.487 -0.338 0.000 1.008 210 N HN 0.496 nan 8.380 nan 0.000 0.424 211 A N 0.903 123.558 122.820 -0.274 0.000 1.872 211 A HA -0.078 4.242 4.320 -0.001 0.000 0.214 211 A C 2.199 179.650 177.584 -0.223 0.000 1.187 211 A CA 1.365 53.278 52.037 -0.207 0.000 0.614 211 A CB -0.345 18.586 19.000 -0.116 0.000 0.826 211 A HN 0.100 nan 8.150 nan 0.000 0.442 212 K N 0.183 120.450 120.400 -0.222 0.000 2.147 212 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 212 K C 1.677 178.116 176.600 -0.268 0.000 1.049 212 K CA 1.618 57.810 56.287 -0.157 0.000 0.936 212 K CB -0.793 31.694 32.500 -0.022 0.000 0.722 212 K HN 0.220 nan 8.250 nan 0.000 0.446 213 V N 1.005 120.547 119.914 -0.620 0.000 2.295 213 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 213 V C 2.320 178.163 176.094 -0.418 0.000 1.049 213 V CA 1.828 63.747 62.300 -0.635 0.000 1.024 213 V CB -0.442 30.877 31.823 -0.840 0.000 0.648 213 V HN 0.240 nan 8.190 nan 0.000 0.447 214 L N -0.154 120.830 121.223 -0.398 0.000 2.093 214 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 214 L C 2.618 179.344 176.870 -0.240 0.000 1.085 214 L CA 1.913 56.529 54.840 -0.374 0.000 0.755 214 L CB -0.612 41.269 42.059 -0.296 0.000 0.904 214 L HN 0.445 nan 8.230 nan 0.000 0.435 215 E N 0.625 120.726 120.200 -0.165 0.000 2.085 215 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 215 E C 1.934 178.487 176.600 -0.078 0.000 0.994 215 E CA 1.627 57.974 56.400 -0.088 0.000 0.801 215 E CB 0.057 29.720 29.700 -0.062 0.000 0.743 215 E HN 0.529 nan 8.360 nan 0.000 0.453 216 E N 0.083 120.222 120.200 -0.101 0.000 2.152 216 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 216 E C 2.276 178.814 176.600 -0.102 0.000 0.983 216 E CA 0.557 56.911 56.400 -0.077 0.000 0.818 216 E CB 0.038 29.710 29.700 -0.046 0.000 0.758 216 E HN 0.347 nan 8.360 nan 0.000 0.467 217 L N 0.511 121.620 121.223 -0.190 0.000 2.093 217 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 217 L C 2.515 179.391 176.870 0.009 0.000 1.085 217 L CA 1.032 55.748 54.840 -0.206 0.000 0.755 217 L CB -0.234 41.467 42.059 -0.596 0.000 0.904 217 L HN 0.032 nan 8.230 nan 0.000 0.435 218 R N -0.308 120.223 120.500 0.052 0.000 2.096 218 R HA -0.200 4.139 4.340 -0.001 0.000 0.235 218 R C 2.199 178.535 176.300 0.059 0.000 1.127 218 R CA 1.337 57.527 56.100 0.150 0.000 0.968 218 R CB -0.137 30.234 30.300 0.119 0.000 0.861 218 R HN 0.221 nan 8.270 nan 0.000 0.440 219 E N 1.083 121.294 120.200 0.019 0.000 2.072 219 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 219 E C 1.416 178.022 176.600 0.010 0.000 0.982 219 E CA 1.438 57.843 56.400 0.008 0.000 0.803 219 E CB 0.197 29.895 29.700 -0.003 0.000 0.755 219 E HN 0.174 nan 8.360 nan 0.000 0.453 220 K N -0.105 120.299 120.400 0.007 0.000 2.217 220 K HA -0.040 4.279 4.320 -0.001 0.000 0.202 220 K C 1.998 178.613 176.600 0.024 0.000 1.051 220 K CA 1.196 57.491 56.287 0.014 0.000 0.952 220 K CB 0.013 32.522 32.500 0.015 0.000 0.736 220 K HN 0.215 nan 8.250 nan 0.000 0.453 221 V N -0.597 119.328 119.914 0.019 0.000 3.217 221 V HA 0.007 4.126 4.120 -0.001 0.000 0.264 221 V C 0.485 176.582 176.094 0.004 0.000 1.135 221 V CA 0.267 62.576 62.300 0.014 0.000 1.142 221 V CB -0.813 30.993 31.823 -0.028 0.000 0.754 221 V HN 0.025 nan 8.190 nan 0.000 0.484 222 K N 1.235 121.639 120.400 0.005 0.000 2.489 222 K HA 0.433 4.752 4.320 -0.001 0.000 0.278 222 K C 1.343 177.948 176.600 0.009 0.000 1.000 222 K CA 1.145 57.432 56.287 0.000 0.000 1.012 222 K CB 0.463 32.964 32.500 0.003 0.000 0.903 222 K HN 0.519 nan 8.250 nan 0.000 0.485 223 G N 2.029 110.834 108.800 0.008 0.000 2.336 223 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.233 223 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.233 223 G C 0.114 175.036 174.900 0.036 0.000 1.053 223 G CA -0.219 44.893 45.100 0.019 0.000 0.625 223 G HN 0.430 nan 8.290 nan 0.000 0.511 224 L N 0.084 121.329 121.223 0.036 0.000 2.436 224 L HA 0.471 4.810 4.340 -0.001 0.000 0.265 224 L C 0.660 177.578 176.870 0.080 0.000 1.168 224 L CA -0.975 53.901 54.840 0.061 0.000 0.815 224 L CB 0.721 42.816 42.059 0.060 0.000 1.109 224 L HN 0.231 nan 8.230 nan 0.000 0.462 225 Y N 2.179 122.453 120.300 -0.043 0.000 2.600 225 Y HA 0.169 4.718 4.550 -0.000 0.000 0.351 225 Y C 1.145 176.982 175.900 -0.105 0.000 1.042 225 Y CA -0.423 57.634 58.100 -0.071 0.000 1.333 225 Y CB 0.352 38.786 38.460 -0.043 0.000 1.172 225 Y HN 0.525 nan 8.280 nan 0.000 0.517 226 L N 6.476 127.407 121.223 -0.487 0.000 2.043 226 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 226 L C -0.686 175.857 176.870 -0.545 0.000 1.075 226 L CA 1.140 55.616 54.840 -0.607 0.000 0.752 226 L CB -1.748 39.669 42.059 -1.071 0.000 0.891 226 L HN 0.518 nan 8.230 nan 0.000 0.432 227 P HA -0.111 nan 4.420 nan 0.000 0.221 227 P C 1.771 179.002 177.300 -0.114 0.000 1.145 227 P CA 1.144 64.107 63.100 -0.229 0.000 0.795 227 P CB 0.082 31.577 31.700 -0.342 0.000 0.775 228 S N -1.246 114.396 115.700 -0.096 0.000 2.382 228 S HA -0.163 4.306 4.470 -0.001 0.000 0.228 228 S C 1.918 176.523 174.600 0.008 0.000 1.027 228 S CA 1.267 59.503 58.200 0.060 0.000 0.991 228 S CB -1.192 62.103 63.200 0.160 0.000 0.823 228 S HN 0.258 nan 8.310 nan 0.000 0.469 229 C N 1.437 120.718 119.300 -0.030 0.000 2.413 229 C HA -0.029 4.430 4.460 -0.001 0.000 0.277 229 C C 2.411 177.359 174.990 -0.071 0.000 1.265 229 C CA 0.506 59.498 59.018 -0.043 0.000 1.752 229 C CB -1.583 26.098 27.740 -0.099 0.000 1.998 229 C HN 0.534 nan 8.230 nan 0.000 0.489 230 L N 0.732 121.917 121.223 -0.063 0.000 2.156 230 L HA 0.020 4.359 4.340 -0.001 0.000 0.208 230 L C 2.819 179.654 176.870 -0.059 0.000 1.095 230 L CA 1.616 56.407 54.840 -0.080 0.000 0.770 230 L CB -1.244 40.767 42.059 -0.080 0.000 0.914 230 L HN 0.492 nan 8.230 nan 0.000 0.439 231 G N -0.023 108.761 108.800 -0.027 0.000 2.404 231 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.215 231 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.215 231 G C 1.657 176.549 174.900 -0.015 0.000 1.174 231 G CA 0.414 45.507 45.100 -0.013 0.000 0.780 231 G HN 0.134 nan 8.290 nan 0.000 0.537 232 M N 0.218 119.813 119.600 -0.009 0.000 2.080 232 M HA -0.044 4.436 4.480 -0.001 0.000 0.260 232 M C 2.513 178.801 176.300 -0.019 0.000 1.068 232 M CA 1.803 57.099 55.300 -0.006 0.000 1.109 232 M CB -0.299 32.304 32.600 0.007 0.000 1.342 232 M HN 0.240 nan 8.290 nan 0.000 0.405 233 K N 0.976 121.354 120.400 -0.036 0.000 2.026 233 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 233 K C 2.076 178.648 176.600 -0.047 0.000 1.048 233 K CA 1.656 57.915 56.287 -0.047 0.000 0.929 233 K CB -0.148 32.305 32.500 -0.079 0.000 0.713 233 K HN 0.138 nan 8.250 nan 0.000 0.439 234 K N 0.720 121.087 120.400 -0.054 0.000 2.063 234 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 234 K C 2.068 178.648 176.600 -0.035 0.000 1.048 234 K CA 1.634 57.890 56.287 -0.051 0.000 0.928 234 K CB -0.121 32.346 32.500 -0.054 0.000 0.713 234 K HN 0.224 nan 8.250 nan 0.000 0.442 235 L N 0.634 121.841 121.223 -0.028 0.000 2.093 235 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 235 L C 2.382 179.236 176.870 -0.026 0.000 1.085 235 L CA 0.349 55.175 54.840 -0.023 0.000 0.755 235 L CB -0.382 41.666 42.059 -0.017 0.000 0.904 235 L HN 0.221 nan 8.230 nan 0.000 0.435 236 L N 0.519 121.730 121.223 -0.020 0.000 2.072 236 L HA -0.173 4.167 4.340 -0.001 0.000 0.205 236 L C 2.568 179.433 176.870 -0.008 0.000 1.079 236 L CA 1.711 56.543 54.840 -0.013 0.000 0.752 236 L CB -1.084 40.974 42.059 -0.001 0.000 0.906 236 L HN 0.326 nan 8.230 nan 0.000 0.436 237 K N -0.244 120.152 120.400 -0.006 0.000 2.211 237 K HA -0.127 4.192 4.320 -0.001 0.000 0.203 237 K C 2.055 178.667 176.600 0.020 0.000 1.050 237 K CA 1.454 57.749 56.287 0.014 0.000 0.945 237 K CB -0.009 32.482 32.500 -0.015 0.000 0.732 237 K HN 0.346 nan 8.250 nan 0.000 0.451 238 S N 0.408 116.099 115.700 -0.014 0.000 2.453 238 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 238 S C 1.483 176.045 174.600 -0.063 0.000 1.005 238 S CA 0.778 58.964 58.200 -0.022 0.000 0.949 238 S CB -0.386 62.797 63.200 -0.028 0.000 0.774 238 S HN 0.337 nan 8.310 nan 0.000 0.510 239 N N 2.106 120.722 118.700 -0.139 0.000 2.094 239 N HA -0.113 4.626 4.740 -0.001 0.000 0.191 239 N C 0.984 176.215 175.510 -0.465 0.000 1.023 239 N CA 1.662 54.504 53.050 -0.347 0.000 0.857 239 N CB -0.447 37.730 38.487 -0.516 0.000 1.013 239 N HN 0.644 nan 8.380 nan 0.000 0.426 240 H N -1.558 117.575 119.070 0.104 0.000 2.785 240 H HA 0.203 4.758 4.556 -0.001 0.000 0.268 240 H C 1.412 176.868 175.328 0.213 0.000 1.153 240 H CA -0.491 55.633 56.048 0.127 0.000 1.111 240 H CB 0.272 30.146 29.762 0.187 0.000 1.633 240 H HN 0.072 nan 8.280 nan 0.000 0.576 241 I N 1.657 122.363 120.570 0.226 0.000 2.226 241 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 241 I C 1.543 177.762 176.117 0.170 0.000 1.100 241 I CA 1.511 62.935 61.300 0.206 0.000 1.374 241 I CB -0.009 38.048 38.000 0.096 0.000 1.057 241 I HN -0.014 nan 8.210 nan 0.000 0.413 242 D N 1.011 121.474 120.400 0.106 0.000 2.097 242 D HA -0.164 4.476 4.640 -0.001 0.000 0.195 242 D C 2.260 178.598 176.300 0.064 0.000 0.989 242 D CA 1.725 55.768 54.000 0.070 0.000 0.827 242 D CB -0.539 40.285 40.800 0.040 0.000 0.966 242 D HN 0.478 nan 8.370 nan 0.000 0.456 243 A N 0.021 122.870 122.820 0.048 0.000 1.940 243 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 243 A C 2.139 179.675 177.584 -0.080 0.000 1.176 243 A CA 1.017 53.028 52.037 -0.044 0.000 0.631 243 A CB -0.971 17.973 19.000 -0.092 0.000 0.814 243 A HN 0.181 nan 8.150 nan 0.000 0.446 244 F N 0.100 120.071 119.950 0.035 0.000 2.163 244 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 244 F C 2.374 178.178 175.800 0.005 0.000 1.094 244 F CA 1.169 59.178 58.000 0.015 0.000 1.290 244 F CB -0.106 38.911 39.000 0.028 0.000 1.017 244 F HN 0.193 nan 8.300 nan 0.000 0.483 245 N N 0.444 119.257 118.700 0.188 0.000 2.188 245 N HA -0.173 4.567 4.740 -0.001 0.000 0.184 245 N C 1.790 177.337 175.510 0.063 0.000 1.018 245 N CA 1.077 54.188 53.050 0.103 0.000 0.858 245 N CB -0.360 38.170 38.487 0.072 0.000 0.989 245 N HN 0.285 nan 8.380 nan 0.000 0.426 246 K N 0.910 121.337 120.400 0.046 0.000 2.062 246 K HA 0.042 4.361 4.320 -0.001 0.000 0.205 246 K C 1.930 178.536 176.600 0.010 0.000 1.051 246 K CA 1.099 57.398 56.287 0.020 0.000 0.941 246 K CB -0.078 32.427 32.500 0.008 0.000 0.719 246 K HN 0.031 nan 8.250 nan 0.000 0.440 247 A N 1.644 124.465 122.820 0.001 0.000 1.908 247 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 247 A C 1.972 179.561 177.584 0.009 0.000 1.181 247 A CA 2.007 54.036 52.037 -0.013 0.000 0.627 247 A CB -0.941 18.036 19.000 -0.038 0.000 0.818 247 A HN 0.486 nan 8.150 nan 0.000 0.445 248 N N -0.215 118.508 118.700 0.038 0.000 2.104 248 N HA -0.130 4.610 4.740 -0.001 0.000 0.190 248 N C 2.015 177.534 175.510 0.014 0.000 1.024 248 N CA 1.792 54.858 53.050 0.027 0.000 0.853 248 N CB -0.292 38.218 38.487 0.038 0.000 1.008 248 N HN 0.426 nan 8.380 nan 0.000 0.424 249 S N -0.753 114.958 115.700 0.018 0.000 2.348 249 S HA -0.043 4.427 4.470 -0.001 0.000 0.219 249 S C 2.066 176.675 174.600 0.015 0.000 1.033 249 S CA 1.390 59.600 58.200 0.017 0.000 0.974 249 S CB -0.581 62.630 63.200 0.019 0.000 0.868 249 S HN 0.247 nan 8.310 nan 0.000 0.459 250 V N 0.157 120.077 119.914 0.009 0.000 2.515 250 V HA -0.005 4.114 4.120 -0.001 0.000 0.250 250 V C 1.988 178.084 176.094 0.003 0.000 1.058 250 V CA 1.949 64.254 62.300 0.009 0.000 1.064 250 V CB -1.182 30.642 31.823 0.003 0.000 0.675 250 V HN 0.462 nan 8.190 nan 0.000 0.461 251 E N 0.786 120.978 120.200 -0.014 0.000 2.085 251 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 251 E C 2.304 178.904 176.600 -0.000 0.000 0.994 251 E CA 1.839 58.218 56.400 -0.036 0.000 0.801 251 E CB -0.358 29.301 29.700 -0.068 0.000 0.743 251 E HN 0.593 nan 8.360 nan 0.000 0.453 252 V N 2.011 121.938 119.914 0.021 0.000 2.261 252 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 252 V C 1.867 178.011 176.094 0.084 0.000 1.047 252 V CA 1.841 64.176 62.300 0.059 0.000 1.015 252 V CB -0.642 31.205 31.823 0.041 0.000 0.642 252 V HN 0.255 nan 8.190 nan 0.000 0.446 253 N N 0.564 119.300 118.700 0.061 0.000 2.037 253 N HA -0.203 4.537 4.740 -0.001 0.000 0.196 253 N C 1.733 177.301 175.510 0.097 0.000 1.034 253 N CA 1.760 54.850 53.050 0.068 0.000 0.861 253 N CB -0.479 38.036 38.487 0.047 0.000 1.039 253 N HN 0.525 nan 8.380 nan 0.000 0.427 254 E N 0.372 120.626 120.200 0.089 0.000 2.268 254 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 254 E C 1.884 178.616 176.600 0.220 0.000 0.995 254 E CA 0.759 57.236 56.400 0.127 0.000 0.836 254 E CB -0.375 29.374 29.700 0.081 0.000 0.763 254 E HN 0.529 nan 8.360 nan 0.000 0.491 255 S N 0.579 116.391 115.700 0.187 0.000 2.461 255 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 255 S C 2.160 177.008 174.600 0.414 0.000 1.005 255 S CA 0.087 58.436 58.200 0.249 0.000 0.942 255 S CB -0.437 62.892 63.200 0.214 0.000 0.776 255 S HN 0.146 nan 8.310 nan 0.000 0.514 256 L N 1.943 123.368 121.223 0.336 0.000 2.013 256 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 256 L C 2.738 179.766 176.870 0.263 0.000 1.073 256 L CA 2.098 57.127 54.840 0.314 0.000 0.753 256 L CB -0.681 41.481 42.059 0.172 0.000 0.890 256 L HN 0.528 nan 8.230 nan 0.000 0.432 257 K N -0.876 119.626 120.400 0.168 0.000 2.280 257 K HA -0.196 4.124 4.320 -0.001 0.000 0.202 257 K C 1.820 178.383 176.600 -0.062 0.000 1.047 257 K CA 1.505 57.809 56.287 0.028 0.000 0.942 257 K CB -0.458 32.001 32.500 -0.069 0.000 0.739 257 K HN 0.178 nan 8.250 nan 0.000 0.457 258 Y N -0.192 120.099 120.300 -0.015 0.000 2.263 258 Y HA -0.039 4.511 4.550 -0.001 0.000 0.292 258 Y C 1.774 177.578 175.900 -0.160 0.000 1.130 258 Y CA 0.931 58.950 58.100 -0.135 0.000 1.179 258 Y CB -0.434 37.881 38.460 -0.242 0.000 0.998 258 Y HN 0.075 nan 8.280 nan 0.000 0.532 259 W N -1.157 120.199 121.300 0.094 0.000 2.388 259 W HA -0.115 4.545 4.660 -0.001 0.000 0.294 259 W C 2.276 178.783 176.519 -0.021 0.000 1.212 259 W CA 1.047 58.391 57.345 -0.001 0.000 1.271 259 W CB -0.751 28.705 29.460 -0.007 0.000 1.126 259 W HN -0.271 nan 8.180 nan 0.000 0.535 260 V N 0.555 120.589 119.914 0.201 0.000 2.427 260 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 260 V C 2.163 178.281 176.094 0.039 0.000 1.051 260 V CA 2.263 64.623 62.300 0.099 0.000 1.048 260 V CB -0.834 31.027 31.823 0.064 0.000 0.666 260 V HN 0.268 nan 8.190 nan 0.000 0.456 261 D N 0.131 120.530 120.400 -0.002 0.000 2.097 261 D HA -0.094 4.545 4.640 -0.001 0.000 0.195 261 D C 1.746 178.033 176.300 -0.020 0.000 0.989 261 D CA 1.817 55.795 54.000 -0.037 0.000 0.827 261 D CB 0.212 40.956 40.800 -0.094 0.000 0.966 261 D HN 0.520 nan 8.370 nan 0.000 0.456 262 G N 0.799 109.589 108.800 -0.016 0.000 2.211 262 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.201 262 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.201 262 G C 0.964 175.823 174.900 -0.069 0.000 0.997 262 G CA 0.770 45.858 45.100 -0.021 0.000 0.652 262 G HN 0.424 nan 8.290 nan 0.000 0.500 263 E N 1.656 121.807 120.200 -0.083 0.000 2.070 263 E HA -0.048 4.301 4.350 -0.001 0.000 0.197 263 E C 0.374 176.885 176.600 -0.149 0.000 1.004 263 E CA 2.382 58.732 56.400 -0.084 0.000 0.805 263 E CB -0.627 29.046 29.700 -0.045 0.000 0.744 263 E HN 0.459 nan 8.360 nan 0.000 0.451 264 P HA -0.172 nan 4.420 nan 0.000 0.215 264 P C 1.391 178.401 177.300 -0.482 0.000 1.157 264 P CA 1.392 64.152 63.100 -0.567 0.000 0.874 264 P CB -0.190 30.701 31.700 -1.348 0.000 0.790 265 L N -0.487 120.534 121.223 -0.336 0.000 1.990 265 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 265 L C 2.687 179.512 176.870 -0.075 0.000 1.072 265 L CA 2.046 56.789 54.840 -0.162 0.000 0.755 265 L CB -1.261 40.765 42.059 -0.055 0.000 0.889 265 L HN -0.011 nan 8.230 nan 0.000 0.432 266 K N 0.783 121.152 120.400 -0.051 0.000 1.971 266 K HA -0.228 4.091 4.320 -0.001 0.000 0.221 266 K C 2.219 178.831 176.600 0.019 0.000 1.050 266 K CA 1.755 58.033 56.287 -0.015 0.000 0.967 266 K CB -0.250 32.244 32.500 -0.010 0.000 0.733 266 K HN 0.005 nan 8.250 nan 0.000 0.445 267 R N -0.549 119.973 120.500 0.036 0.000 2.178 267 R HA -0.189 4.150 4.340 -0.001 0.000 0.257 267 R C 2.224 178.615 176.300 0.153 0.000 1.163 267 R CA 2.127 58.282 56.100 0.092 0.000 0.981 267 R CB -0.609 29.755 30.300 0.107 0.000 0.878 267 R HN 0.341 nan 8.270 nan 0.000 0.454 268 F N 0.368 120.222 119.950 -0.160 0.000 2.722 268 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 268 F C 1.269 176.938 175.800 -0.218 0.000 1.175 268 F CA -0.044 57.773 58.000 -0.305 0.000 1.462 268 F CB 0.076 38.782 39.000 -0.490 0.000 1.111 268 F HN 0.003 nan 8.300 nan 0.000 0.592 269 R N 0.483 121.007 120.500 0.040 0.000 2.621 269 R HA 0.335 4.674 4.340 -0.001 0.000 0.292 269 R C -0.736 175.581 176.300 0.029 0.000 0.969 269 R CA -0.606 55.507 56.100 0.021 0.000 0.887 269 R CB 1.560 31.862 30.300 0.004 0.000 1.180 269 R HN -0.048 nan 8.270 nan 0.000 0.450 270 Q N 0.000 119.818 119.800 0.030 0.000 2.315 270 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 270 Q CA 0.000 55.819 55.803 0.028 0.000 1.022 270 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481