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 3c0x_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKKNQVMNL GPNSKLLKEY KSQLIELNIE QFEAGIGLIL GDAYIRSRDE DATA SEQUENCE GKTYCMQFEW KNKAYMDHVC LLYDQWVLSP PHKKERVNHL GNLVITWGAQ DATA SEQUENCE TFKHQAFNKL ANLFIVNNKK TIPNNLVENY LTPMSLAYWF MDDGGKWDYN DATA SEQUENCE KNSTNKSIVL NTQSFTFEEV EYLVKGLRNK FQLNCYVKIN KNKPIIYIDS DATA SEQUENCE MSYLIFYNLI KPYLIPQMMY KLP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.539 175.510 0.049 0.000 1.280 3 N CA 0.000 53.071 53.050 0.035 0.000 0.885 3 N CB 0.000 38.506 38.487 0.032 0.000 1.341 4 I N 0.778 121.395 120.570 0.077 0.000 2.668 4 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 4 I C 0.970 177.140 176.117 0.089 0.000 1.168 4 I CA 0.319 61.667 61.300 0.079 0.000 1.424 4 I CB 0.275 38.348 38.000 0.122 0.000 1.377 4 I HN 0.275 nan 8.210 nan 0.000 0.560 5 K N 6.936 127.328 120.400 -0.013 0.000 2.143 5 K HA 0.114 4.434 4.320 -0.000 0.000 0.272 5 K C 0.843 177.300 176.600 -0.239 0.000 1.001 5 K CA -0.301 55.957 56.287 -0.049 0.000 0.915 5 K CB 1.413 33.889 32.500 -0.040 0.000 1.047 5 K HN 0.530 nan 8.250 nan 0.000 0.458 6 K N 2.792 123.018 120.400 -0.290 0.000 2.127 6 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 6 K C 1.187 177.601 176.600 -0.309 0.000 1.047 6 K CA 2.147 58.116 56.287 -0.530 0.000 0.927 6 K CB -0.002 32.394 32.500 -0.173 0.000 0.716 6 K HN 0.500 nan 8.250 nan 0.000 0.450 7 N N 0.840 119.444 118.700 -0.160 0.000 2.364 7 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 7 N C 1.432 176.880 175.510 -0.103 0.000 1.022 7 N CA 1.350 54.342 53.050 -0.097 0.000 0.883 7 N CB 0.070 38.524 38.487 -0.055 0.000 0.965 7 N HN 0.375 nan 8.380 nan 0.000 0.438 8 Q N -0.925 118.792 119.800 -0.137 0.000 2.311 8 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 8 Q C 1.232 177.161 176.000 -0.118 0.000 0.954 8 Q CA 1.243 56.981 55.803 -0.108 0.000 0.885 8 Q CB 0.419 29.101 28.738 -0.094 0.000 0.963 8 Q HN 0.469 nan 8.270 nan 0.000 0.471 9 V N -2.886 116.916 119.914 -0.187 0.000 3.432 9 V HA 0.148 4.268 4.120 -0.000 0.000 0.298 9 V C 1.305 177.340 176.094 -0.098 0.000 1.464 9 V CA -0.051 62.161 62.300 -0.147 0.000 1.046 9 V CB -0.327 31.382 31.823 -0.191 0.000 0.887 9 V HN 0.286 nan 8.190 nan 0.000 0.441 10 M N -0.736 118.810 119.600 -0.091 0.000 2.766 10 M HA 0.347 4.827 4.480 -0.000 0.000 0.208 10 M C 0.529 176.834 176.300 0.009 0.000 1.152 10 M CA 1.251 56.540 55.300 -0.018 0.000 1.013 10 M CB -1.179 31.415 32.600 -0.009 0.000 1.813 10 M HN 0.420 nan 8.290 nan 0.000 0.478 11 N N -0.897 117.803 118.700 -0.000 0.000 1.938 11 N HA 0.307 5.046 4.740 -0.000 0.000 0.225 11 N C -0.332 175.183 175.510 0.007 0.000 1.400 11 N CA -0.327 52.729 53.050 0.010 0.000 0.772 11 N CB 0.907 39.397 38.487 0.005 0.000 1.124 11 N HN 0.257 nan 8.380 nan 0.000 0.513 12 L N 0.653 121.877 121.223 0.001 0.000 2.482 12 L HA 0.433 4.773 4.340 -0.000 0.000 0.242 12 L C 1.236 178.112 176.870 0.010 0.000 1.210 12 L CA -0.625 54.215 54.840 0.001 0.000 0.819 12 L CB 0.139 42.193 42.059 -0.008 0.000 1.203 12 L HN -0.031 nan 8.230 nan 0.000 0.495 13 G N -0.629 108.176 108.800 0.008 0.000 2.467 13 G HA2 0.255 4.215 3.960 -0.000 0.000 0.257 13 G HA3 0.255 4.215 3.960 -0.000 0.000 0.257 13 G C -1.968 172.941 174.900 0.015 0.000 1.227 13 G CA -0.921 44.185 45.100 0.012 0.000 0.835 13 G HN 0.446 nan 8.290 nan 0.000 0.556 14 P HA -0.127 nan 4.420 nan 0.000 0.220 14 P C 1.179 178.487 177.300 0.014 0.000 1.144 14 P CA 1.069 64.185 63.100 0.027 0.000 0.800 14 P CB 0.325 32.044 31.700 0.032 0.000 0.772 15 N N -1.923 116.782 118.700 0.008 0.000 2.230 15 N HA 0.071 4.811 4.740 -0.000 0.000 0.202 15 N C -0.378 175.131 175.510 -0.000 0.000 1.119 15 N CA 0.003 53.054 53.050 0.002 0.000 0.851 15 N CB -0.108 38.380 38.487 0.001 0.000 0.990 15 N HN -0.129 nan 8.380 nan 0.000 0.497 16 S N 0.572 116.272 115.700 0.000 0.000 2.558 16 S HA -0.067 4.403 4.470 -0.000 0.000 0.291 16 S C 1.386 175.985 174.600 -0.001 0.000 1.306 16 S CA 0.040 58.239 58.200 -0.001 0.000 1.056 16 S CB 1.141 64.340 63.200 -0.002 0.000 0.836 16 S HN 0.272 nan 8.310 nan 0.000 0.504 17 K N 2.405 122.805 120.400 -0.000 0.000 2.057 17 K HA 0.075 4.395 4.320 -0.000 0.000 0.206 17 K C 1.764 178.368 176.600 0.007 0.000 1.050 17 K CA 1.279 57.567 56.287 0.002 0.000 0.935 17 K CB -0.381 32.120 32.500 0.001 0.000 0.715 17 K HN 0.642 nan 8.250 nan 0.000 0.439 18 L N 0.323 121.549 121.223 0.006 0.000 2.083 18 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 18 L C 2.362 179.250 176.870 0.030 0.000 1.083 18 L CA 0.983 55.831 54.840 0.012 0.000 0.752 18 L CB -0.320 41.736 42.059 -0.005 0.000 0.899 18 L HN 0.294 nan 8.230 nan 0.000 0.433 19 L N -0.087 121.145 121.223 0.015 0.000 1.970 19 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 19 L C 2.691 179.584 176.870 0.037 0.000 1.071 19 L CA 1.710 56.565 54.840 0.024 0.000 0.751 19 L CB -0.227 41.827 42.059 -0.009 0.000 0.889 19 L HN 0.223 nan 8.230 nan 0.000 0.432 20 K N -0.297 120.103 120.400 0.001 0.000 2.113 20 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 20 K C 1.823 178.428 176.600 0.009 0.000 1.047 20 K CA 1.934 58.214 56.287 -0.013 0.000 0.928 20 K CB -0.203 32.288 32.500 -0.015 0.000 0.716 20 K HN 0.501 nan 8.250 nan 0.000 0.446 21 E N -0.085 120.134 120.200 0.032 0.000 2.110 21 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 21 E C 1.871 178.515 176.600 0.073 0.000 0.988 21 E CA 1.074 57.499 56.400 0.041 0.000 0.804 21 E CB -0.206 29.519 29.700 0.041 0.000 0.745 21 E HN 0.329 nan 8.360 nan 0.000 0.458 22 Y N 2.423 122.695 120.300 -0.046 0.000 2.089 22 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 22 Y C 1.833 177.705 175.900 -0.045 0.000 1.139 22 Y CA 1.609 59.677 58.100 -0.053 0.000 1.123 22 Y CB -0.076 38.339 38.460 -0.075 0.000 0.980 22 Y HN -0.203 nan 8.280 nan 0.000 0.493 23 K N 0.045 120.342 120.400 -0.172 0.000 2.211 23 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 23 K C 2.177 178.808 176.600 0.050 0.000 1.047 23 K CA 1.594 57.783 56.287 -0.163 0.000 0.935 23 K CB -0.477 31.972 32.500 -0.085 0.000 0.728 23 K HN 0.515 nan 8.250 nan 0.000 0.452 24 S N 0.736 116.437 115.700 0.002 0.000 2.489 24 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 24 S C 1.797 176.403 174.600 0.010 0.000 0.995 24 S CA 0.492 58.711 58.200 0.031 0.000 0.934 24 S CB 0.015 63.220 63.200 0.008 0.000 0.771 24 S HN 0.302 nan 8.310 nan 0.000 0.522 25 Q N -0.132 119.630 119.800 -0.065 0.000 2.311 25 Q HA 0.192 4.532 4.340 -0.000 0.000 0.203 25 Q C -0.563 175.365 176.000 -0.120 0.000 0.954 25 Q CA 0.329 56.081 55.803 -0.085 0.000 0.885 25 Q CB -0.106 28.570 28.738 -0.103 0.000 0.963 25 Q HN 0.414 nan 8.270 nan 0.000 0.471 26 L N -0.052 121.072 121.223 -0.165 0.000 2.312 26 L HA 0.124 4.464 4.340 -0.000 0.000 0.281 26 L C 0.587 177.494 176.870 0.062 0.000 1.070 26 L CA 0.431 55.154 54.840 -0.195 0.000 0.805 26 L CB 1.090 42.819 42.059 -0.549 0.000 1.174 26 L HN 0.016 nan 8.230 nan 0.000 0.434 27 I N 0.176 120.792 120.570 0.078 0.000 3.971 27 I HA 0.284 4.454 4.170 -0.000 0.000 0.303 27 I C 0.429 176.644 176.117 0.163 0.000 1.233 27 I CA 0.322 61.715 61.300 0.155 0.000 1.346 27 I CB 0.340 38.383 38.000 0.071 0.000 1.273 27 I HN 0.649 nan 8.210 nan 0.000 0.448 28 E N -0.063 120.216 120.200 0.132 0.000 2.416 28 E HA 0.449 4.799 4.350 -0.000 0.000 0.280 28 E C -1.368 175.309 176.600 0.127 0.000 1.055 28 E CA -0.658 55.780 56.400 0.065 0.000 0.825 28 E CB 1.455 31.154 29.700 -0.001 0.000 1.312 28 E HN -0.080 nan 8.360 nan 0.000 0.452 29 L N 2.417 123.622 121.223 -0.030 0.000 2.452 29 L HA 0.241 4.581 4.340 -0.000 0.000 0.267 29 L C 0.638 177.544 176.870 0.061 0.000 1.188 29 L CA -0.570 54.290 54.840 0.032 0.000 0.821 29 L CB -0.084 41.916 42.059 -0.098 0.000 1.102 29 L HN 0.571 nan 8.230 nan 0.000 0.470 30 N N 0.901 119.658 118.700 0.094 0.000 2.366 30 N HA 0.101 4.841 4.740 -0.000 0.000 0.277 30 N C 0.640 176.181 175.510 0.052 0.000 1.275 30 N CA -0.532 52.545 53.050 0.045 0.000 0.964 30 N CB 0.613 39.121 38.487 0.036 0.000 1.167 30 N HN 0.562 nan 8.380 nan 0.000 0.568 31 I N -0.243 120.350 120.570 0.039 0.000 2.226 31 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 31 I C 1.776 177.958 176.117 0.107 0.000 1.100 31 I CA 1.639 62.987 61.300 0.080 0.000 1.374 31 I CB -0.372 37.661 38.000 0.055 0.000 1.057 31 I HN 0.647 nan 8.210 nan 0.000 0.413 32 E N -0.126 120.098 120.200 0.040 0.000 2.001 32 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 32 E C 2.147 178.700 176.600 -0.077 0.000 1.002 32 E CA 1.641 58.030 56.400 -0.018 0.000 0.819 32 E CB -0.433 29.231 29.700 -0.060 0.000 0.769 32 E HN 0.537 nan 8.360 nan 0.000 0.454 33 Q N -0.229 119.487 119.800 -0.140 0.000 2.224 33 Q HA -0.255 4.085 4.340 -0.000 0.000 0.213 33 Q C 2.010 178.033 176.000 0.038 0.000 0.998 33 Q CA 1.801 57.454 55.803 -0.251 0.000 0.895 33 Q CB -0.314 28.296 28.738 -0.213 0.000 0.926 33 Q HN 0.272 nan 8.270 nan 0.000 0.417 34 F N 1.051 120.975 119.950 -0.043 0.000 2.118 34 F HA -0.081 4.446 4.527 -0.000 0.000 0.293 34 F C 2.004 177.813 175.800 0.015 0.000 1.102 34 F CA 1.356 59.360 58.000 0.005 0.000 1.247 34 F CB 0.010 39.007 39.000 -0.006 0.000 1.017 34 F HN -0.059 nan 8.300 nan 0.000 0.475 35 E N 0.238 120.467 120.200 0.048 0.000 2.077 35 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 35 E C 2.285 178.798 176.600 -0.145 0.000 0.989 35 E CA 1.119 57.480 56.400 -0.065 0.000 0.800 35 E CB -0.406 29.319 29.700 0.042 0.000 0.746 35 E HN 0.494 nan 8.360 nan 0.000 0.452 36 A N 0.907 123.598 122.820 -0.214 0.000 1.969 36 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 36 A C 2.385 179.877 177.584 -0.153 0.000 1.169 36 A CA 1.452 53.240 52.037 -0.416 0.000 0.635 36 A CB -0.981 17.457 19.000 -0.937 0.000 0.810 36 A HN 0.369 nan 8.150 nan 0.000 0.445 37 G N 0.492 109.267 108.800 -0.042 0.000 2.469 37 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 37 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 37 G C 1.382 176.281 174.900 -0.002 0.000 1.150 37 G CA 1.237 46.374 45.100 0.062 0.000 0.763 37 G HN 0.379 nan 8.290 nan 0.000 0.561 38 I N 1.808 122.323 120.570 -0.092 0.000 2.163 38 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 38 I C 3.033 179.194 176.117 0.074 0.000 1.085 38 I CA 1.484 62.786 61.300 0.005 0.000 1.347 38 I CB -1.629 36.310 38.000 -0.103 0.000 1.044 38 I HN 0.238 nan 8.210 nan 0.000 0.408 39 G N 0.871 109.737 108.800 0.109 0.000 2.402 39 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 39 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 39 G C 1.862 176.922 174.900 0.267 0.000 1.162 39 G CA 0.307 45.549 45.100 0.237 0.000 0.777 39 G HN 0.317 nan 8.290 nan 0.000 0.539 40 L N 0.068 121.459 121.223 0.279 0.000 2.083 40 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 40 L C 2.805 179.766 176.870 0.153 0.000 1.083 40 L CA 0.618 55.662 54.840 0.340 0.000 0.752 40 L CB -0.278 42.018 42.059 0.395 0.000 0.899 40 L HN 0.203 nan 8.230 nan 0.000 0.433 41 I N -0.520 120.037 120.570 -0.022 0.000 2.286 41 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 41 I C 2.336 178.309 176.117 -0.240 0.000 1.104 41 I CA 1.179 62.325 61.300 -0.256 0.000 1.397 41 I CB -0.169 37.453 38.000 -0.630 0.000 1.072 41 I HN 0.205 nan 8.210 nan 0.000 0.417 42 L N 0.421 121.533 121.223 -0.185 0.000 2.191 42 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 42 L C 2.134 179.040 176.870 0.060 0.000 1.103 42 L CA 1.055 55.828 54.840 -0.111 0.000 0.769 42 L CB -0.906 40.780 42.059 -0.621 0.000 0.908 42 L HN 0.306 nan 8.230 nan 0.000 0.438 43 G N -0.648 108.237 108.800 0.143 0.000 3.056 43 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.175 43 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.175 43 G C 0.500 175.523 174.900 0.205 0.000 1.894 43 G CA 0.230 45.516 45.100 0.310 0.000 0.910 43 G HN 0.120 nan 8.290 nan 0.000 0.462 44 D N 0.483 121.045 120.400 0.269 0.000 2.389 44 D HA 0.332 4.971 4.640 -0.000 0.000 0.206 44 D C 1.377 177.633 176.300 -0.072 0.000 1.055 44 D CA 0.202 54.256 54.000 0.089 0.000 0.856 44 D CB 0.442 41.318 40.800 0.126 0.000 0.957 44 D HN 0.349 nan 8.370 nan 0.000 0.509 45 A N 0.543 123.391 122.820 0.046 0.000 2.346 45 A HA 0.314 4.634 4.320 -0.000 0.000 0.252 45 A C -0.803 176.740 177.584 -0.067 0.000 1.089 45 A CA -0.059 51.956 52.037 -0.036 0.000 0.797 45 A CB 0.320 19.388 19.000 0.114 0.000 1.047 45 A HN 0.154 nan 8.150 nan 0.000 0.494 46 Y N 0.525 120.619 120.300 -0.343 0.000 2.346 46 Y HA 0.559 5.109 4.550 0.000 0.000 0.332 46 Y C -1.051 174.638 175.900 -0.351 0.000 0.985 46 Y CA -1.413 56.505 58.100 -0.304 0.000 1.112 46 Y CB 1.237 39.537 38.460 -0.267 0.000 1.170 46 Y HN 0.629 nan 8.280 nan 0.000 0.447 47 I N 8.941 129.197 120.570 -0.523 0.000 2.328 47 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 47 I C -0.932 174.862 176.117 -0.537 0.000 1.012 47 I CA -0.516 60.455 61.300 -0.548 0.000 1.195 47 I CB 0.142 37.926 38.000 -0.361 0.000 1.350 47 I HN 0.817 nan 8.210 nan 0.000 0.464 48 R N 4.495 124.609 120.500 -0.643 0.000 2.892 48 R HA 0.710 5.050 4.340 -0.000 0.000 0.265 48 R C -1.407 174.674 176.300 -0.364 0.000 1.025 48 R CA -0.800 55.014 56.100 -0.477 0.000 0.982 48 R CB 1.887 31.750 30.300 -0.728 0.000 1.185 48 R HN 0.464 nan 8.270 nan 0.000 0.484 49 S N -0.225 115.183 115.700 -0.487 0.000 2.594 49 S HA 0.367 4.837 4.470 -0.000 0.000 0.296 49 S C 0.157 174.551 174.600 -0.344 0.000 1.124 49 S CA -0.852 56.935 58.200 -0.689 0.000 1.011 49 S CB 1.544 63.983 63.200 -1.269 0.000 1.016 49 S HN 0.691 nan 8.310 nan 0.000 0.485 50 R N 2.196 122.546 120.500 -0.251 0.000 2.254 50 R HA 0.148 4.488 4.340 -0.000 0.000 0.195 50 R C -0.001 176.223 176.300 -0.126 0.000 0.957 50 R CA 0.624 56.636 56.100 -0.146 0.000 1.024 50 R CB -0.302 29.937 30.300 -0.102 0.000 0.952 50 R HN 0.730 nan 8.270 nan 0.000 0.484 51 D N -0.299 120.008 120.400 -0.155 0.000 2.406 51 D HA 0.053 4.693 4.640 -0.000 0.000 0.288 51 D C 0.518 176.744 176.300 -0.123 0.000 1.186 51 D CA -0.391 53.541 54.000 -0.113 0.000 1.098 51 D CB -0.031 40.710 40.800 -0.098 0.000 1.160 51 D HN -0.316 nan 8.370 nan 0.000 0.561 52 E N -1.915 118.229 120.200 -0.094 0.000 2.476 52 E HA 0.380 4.730 4.350 -0.000 0.000 0.196 52 E C 0.515 177.072 176.600 -0.072 0.000 1.029 52 E CA 0.212 56.568 56.400 -0.073 0.000 0.896 52 E CB 0.702 30.380 29.700 -0.036 0.000 1.012 52 E HN 0.655 nan 8.360 nan 0.000 0.475 53 G N 0.233 108.954 108.800 -0.131 0.000 2.370 53 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.174 53 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.174 53 G C 1.056 175.959 174.900 0.005 0.000 1.002 53 G CA 0.046 45.103 45.100 -0.070 0.000 0.730 53 G HN 0.164 nan 8.290 nan 0.000 0.497 54 K N 0.220 120.596 120.400 -0.040 0.000 2.063 54 K HA 0.025 4.345 4.320 -0.000 0.000 0.208 54 K C 1.303 177.920 176.600 0.029 0.000 1.048 54 K CA 1.780 58.066 56.287 -0.003 0.000 0.928 54 K CB -0.145 32.340 32.500 -0.025 0.000 0.713 54 K HN 0.670 nan 8.250 nan 0.000 0.442 55 T N -3.034 111.508 114.554 -0.020 0.000 2.843 55 T HA 0.512 4.862 4.350 -0.000 0.000 0.302 55 T C -1.296 173.379 174.700 -0.042 0.000 1.232 55 T CA -0.975 61.166 62.100 0.068 0.000 1.009 55 T CB 1.366 70.272 68.868 0.063 0.000 1.254 55 T HN -0.015 nan 8.240 nan 0.000 0.504 56 Y N -0.364 119.973 120.300 0.061 0.000 2.553 56 Y HA 0.683 5.232 4.550 -0.000 0.000 0.347 56 Y C 0.461 176.240 175.900 -0.201 0.000 1.019 56 Y CA -0.832 57.225 58.100 -0.071 0.000 1.032 56 Y CB 2.053 40.469 38.460 -0.073 0.000 1.284 56 Y HN 1.266 nan 8.280 nan 0.000 0.466 57 C N 0.945 120.073 119.300 -0.287 0.000 2.973 57 C HA 0.891 5.351 4.460 -0.000 0.000 0.329 57 C C -0.943 173.556 174.990 -0.817 0.000 1.327 57 C CA -1.172 57.466 59.018 -0.633 0.000 1.632 57 C CB 1.421 28.960 27.740 -0.334 0.000 2.098 57 C HN 0.804 nan 8.230 nan 0.000 0.469 58 M N 1.792 120.804 119.600 -0.981 0.000 2.321 58 M HA 0.413 4.893 4.480 -0.000 0.000 0.315 58 M C -0.893 174.765 176.300 -1.069 0.000 1.052 58 M CA -0.070 54.615 55.300 -1.026 0.000 0.936 58 M CB 2.030 33.923 32.600 -1.177 0.000 1.639 58 M HN 0.777 nan 8.290 nan 0.000 0.433 59 Q N 2.805 122.082 119.800 -0.871 0.000 2.293 59 Q HA 0.629 4.969 4.340 -0.000 0.000 0.261 59 Q C -1.569 174.023 176.000 -0.680 0.000 0.960 59 Q CA -0.242 55.197 55.803 -0.605 0.000 0.882 59 Q CB 2.139 30.769 28.738 -0.180 0.000 1.275 59 Q HN 0.519 nan 8.270 nan 0.000 0.445 60 F N 0.790 120.653 119.950 -0.145 0.000 2.508 60 F HA 0.493 5.020 4.527 -0.000 0.000 0.325 60 F C 0.069 175.749 175.800 -0.200 0.000 1.090 60 F CA -0.815 57.026 58.000 -0.266 0.000 0.945 60 F CB 2.036 40.994 39.000 -0.069 0.000 1.156 60 F HN 0.454 nan 8.300 nan 0.000 0.463 61 E N 3.014 123.077 120.200 -0.229 0.000 2.349 61 E HA 0.259 4.609 4.350 -0.000 0.000 0.290 61 E C -2.183 174.317 176.600 -0.165 0.000 0.901 61 E CA -0.509 55.853 56.400 -0.063 0.000 0.800 61 E CB 1.322 30.981 29.700 -0.068 0.000 1.303 61 E HN 0.590 nan 8.360 nan 0.000 0.397 62 W N 3.564 125.008 121.300 0.239 0.000 3.118 62 W HA 0.294 4.953 4.660 -0.000 0.000 0.328 62 W C 0.631 177.301 176.519 0.252 0.000 1.239 62 W CA -0.656 56.834 57.345 0.241 0.000 1.176 62 W CB 2.030 31.672 29.460 0.303 0.000 1.433 62 W HN 0.620 nan 8.180 nan 0.000 0.562 63 K N 1.200 121.883 120.400 0.471 0.000 2.021 63 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 63 K C 0.786 177.609 176.600 0.372 0.000 1.047 63 K CA 0.839 57.328 56.287 0.337 0.000 0.943 63 K CB -0.217 32.412 32.500 0.214 0.000 0.725 63 K HN 0.279 nan 8.250 nan 0.000 0.439 64 N N 1.823 120.700 118.700 0.295 0.000 2.416 64 N HA -0.085 4.655 4.740 -0.000 0.000 0.271 64 N C 0.459 176.070 175.510 0.168 0.000 1.245 64 N CA 0.276 53.438 53.050 0.187 0.000 0.940 64 N CB 1.307 39.850 38.487 0.093 0.000 1.175 64 N HN 0.116 nan 8.380 nan 0.000 0.483 65 K N 4.701 125.142 120.400 0.069 0.000 2.147 65 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 65 K C 1.670 178.162 176.600 -0.180 0.000 1.049 65 K CA 1.624 57.763 56.287 -0.247 0.000 0.936 65 K CB -0.362 31.779 32.500 -0.598 0.000 0.722 65 K HN 0.591 nan 8.250 nan 0.000 0.446 66 A N -0.359 122.414 122.820 -0.078 0.000 1.902 66 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 66 A C 2.191 179.778 177.584 0.006 0.000 1.181 66 A CA 1.636 53.646 52.037 -0.045 0.000 0.623 66 A CB -0.943 18.045 19.000 -0.020 0.000 0.818 66 A HN 0.530 nan 8.150 nan 0.000 0.443 67 Y N -0.608 119.600 120.300 -0.153 0.000 2.220 67 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 67 Y C 2.227 177.978 175.900 -0.248 0.000 1.129 67 Y CA 1.814 59.770 58.100 -0.239 0.000 1.161 67 Y CB -0.386 37.829 38.460 -0.408 0.000 0.997 67 Y HN 0.335 nan 8.280 nan 0.000 0.522 68 M N 0.412 119.903 119.600 -0.182 0.000 2.202 68 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 68 M C 1.401 177.622 176.300 -0.133 0.000 1.063 68 M CA 2.043 57.288 55.300 -0.091 0.000 1.097 68 M CB -0.509 32.175 32.600 0.139 0.000 1.382 68 M HN 0.186 nan 8.290 nan 0.000 0.413 69 D N -1.731 118.596 120.400 -0.122 0.000 2.162 69 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 69 D C 1.875 178.139 176.300 -0.060 0.000 0.967 69 D CA 1.346 55.293 54.000 -0.088 0.000 0.840 69 D CB -0.512 40.235 40.800 -0.087 0.000 0.972 69 D HN 0.564 nan 8.370 nan 0.000 0.482 70 H N 1.099 120.080 119.070 -0.148 0.000 2.352 70 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 70 H C 1.944 177.203 175.328 -0.115 0.000 1.097 70 H CA 1.465 57.451 56.048 -0.104 0.000 1.311 70 H CB -0.159 29.557 29.762 -0.077 0.000 1.377 70 H HN -0.116 nan 8.280 nan 0.000 0.504 71 V N -0.778 118.974 119.914 -0.270 0.000 2.307 71 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 71 V C 2.893 178.909 176.094 -0.130 0.000 1.045 71 V CA 1.649 63.789 62.300 -0.266 0.000 1.024 71 V CB -0.872 30.653 31.823 -0.498 0.000 0.651 71 V HN 0.629 nan 8.190 nan 0.000 0.449 72 C N -0.289 118.928 119.300 -0.137 0.000 2.413 72 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 72 C C 2.682 177.695 174.990 0.038 0.000 1.248 72 C CA 1.138 60.157 59.018 0.002 0.000 1.742 72 C CB -1.124 26.628 27.740 0.021 0.000 2.017 72 C HN 0.590 nan 8.230 nan 0.000 0.481 73 L N 0.493 121.692 121.223 -0.040 0.000 2.131 73 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 73 L C 2.162 178.983 176.870 -0.083 0.000 1.092 73 L CA 1.500 56.311 54.840 -0.049 0.000 0.759 73 L CB -0.711 41.306 42.059 -0.071 0.000 0.903 73 L HN 0.319 nan 8.230 nan 0.000 0.435 74 L N -1.503 119.624 121.223 -0.159 0.000 2.072 74 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 74 L C 1.304 178.023 176.870 -0.251 0.000 1.079 74 L CA 1.696 56.383 54.840 -0.256 0.000 0.752 74 L CB -0.583 41.255 42.059 -0.370 0.000 0.906 74 L HN 0.280 nan 8.230 nan 0.000 0.436 75 Y N -0.407 119.932 120.300 0.066 0.000 2.583 75 Y HA 0.079 4.629 4.550 -0.000 0.000 0.294 75 Y C 1.733 177.777 175.900 0.239 0.000 1.170 75 Y CA -0.052 58.209 58.100 0.267 0.000 1.265 75 Y CB -0.528 38.122 38.460 0.316 0.000 1.119 75 Y HN 0.247 nan 8.280 nan 0.000 0.522 76 D N 1.312 121.813 120.400 0.169 0.000 2.472 76 D HA -0.337 4.303 4.640 -0.000 0.000 0.194 76 D C 1.602 177.954 176.300 0.086 0.000 1.023 76 D CA 2.489 56.550 54.000 0.102 0.000 0.869 76 D CB 0.052 40.870 40.800 0.030 0.000 0.997 76 D HN 0.543 nan 8.370 nan 0.000 0.463 77 Q N -1.388 118.384 119.800 -0.046 0.000 2.297 77 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 77 Q C 2.016 177.897 176.000 -0.198 0.000 0.981 77 Q CA 1.581 57.278 55.803 -0.177 0.000 0.876 77 Q CB -0.582 27.858 28.738 -0.496 0.000 0.921 77 Q HN 0.565 nan 8.270 nan 0.000 0.446 78 W N -0.055 121.290 121.300 0.075 0.000 3.211 78 W HA 0.300 4.960 4.660 -0.000 0.000 0.292 78 W C -0.261 176.088 176.519 -0.283 0.000 1.268 78 W CA -0.408 56.775 57.345 -0.270 0.000 1.702 78 W CB 0.890 30.323 29.460 -0.045 0.000 1.092 78 W HN -0.232 nan 8.180 nan 0.000 0.643 79 V N 2.052 122.094 119.914 0.213 0.000 2.326 79 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 79 V C 0.738 176.966 176.094 0.223 0.000 1.015 79 V CA -0.533 61.894 62.300 0.213 0.000 0.823 79 V CB 1.221 33.187 31.823 0.238 0.000 1.009 79 V HN -0.084 nan 8.190 nan 0.000 0.436 80 L N 3.161 124.545 121.223 0.269 0.000 2.109 80 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 80 L C 1.269 178.230 176.870 0.152 0.000 1.086 80 L CA 1.525 56.501 54.840 0.225 0.000 0.760 80 L CB -0.296 41.919 42.059 0.260 0.000 0.910 80 L HN 0.624 nan 8.230 nan 0.000 0.437 81 S N -1.642 114.151 115.700 0.155 0.000 2.664 81 S HA 0.602 5.072 4.470 -0.000 0.000 0.304 81 S C -2.246 172.439 174.600 0.142 0.000 1.099 81 S CA -0.980 57.300 58.200 0.133 0.000 1.003 81 S CB 1.726 65.003 63.200 0.128 0.000 1.092 81 S HN -0.067 nan 8.310 nan 0.000 0.525 82 P HA 0.400 nan 4.420 nan 0.000 0.275 82 P C -2.623 174.796 177.300 0.198 0.000 1.266 82 P CA -1.213 61.967 63.100 0.133 0.000 0.793 82 P CB -0.476 31.292 31.700 0.114 0.000 1.074 83 P HA 0.110 nan 4.420 nan 0.000 0.269 83 P C -0.889 176.729 177.300 0.530 0.000 1.215 83 P CA 0.322 63.630 63.100 0.347 0.000 0.780 83 P CB 0.227 32.098 31.700 0.286 0.000 0.898 84 H N 1.008 120.319 119.070 0.401 0.000 2.466 84 H HA 0.324 4.880 4.556 -0.000 0.000 0.338 84 H C -0.175 175.235 175.328 0.136 0.000 1.091 84 H CA -0.785 55.430 56.048 0.280 0.000 1.207 84 H CB 0.850 30.698 29.762 0.142 0.000 1.466 84 H HN 0.099 nan 8.280 nan 0.000 0.493 85 K N 4.275 124.255 120.400 -0.701 0.000 2.379 85 K HA 0.130 4.450 4.320 -0.000 0.000 0.284 85 K C -0.737 175.373 176.600 -0.816 0.000 1.044 85 K CA -0.127 55.428 56.287 -1.219 0.000 0.974 85 K CB 0.261 32.001 32.500 -1.266 0.000 0.962 85 K HN 0.604 nan 8.250 nan 0.000 0.474 86 K N 4.130 124.205 120.400 -0.543 0.000 2.339 86 K HA 0.207 4.527 4.320 -0.000 0.000 0.264 86 K C -1.051 175.401 176.600 -0.246 0.000 0.986 86 K CA -0.495 55.631 56.287 -0.269 0.000 0.866 86 K CB 1.757 34.192 32.500 -0.109 0.000 1.103 86 K HN 0.528 nan 8.250 nan 0.000 0.441 87 E N 3.588 123.677 120.200 -0.185 0.000 2.145 87 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 87 E C -0.733 175.818 176.600 -0.081 0.000 0.883 87 E CA -0.610 55.707 56.400 -0.140 0.000 0.748 87 E CB 1.672 31.288 29.700 -0.141 0.000 1.140 87 E HN 0.314 nan 8.360 nan 0.000 0.417 88 R N 1.099 121.562 120.500 -0.063 0.000 2.919 88 R HA 0.680 5.020 4.340 -0.000 0.000 0.260 88 R C -0.854 175.430 176.300 -0.027 0.000 1.067 88 R CA -1.031 55.046 56.100 -0.039 0.000 1.003 88 R CB 1.816 32.096 30.300 -0.034 0.000 1.192 88 R HN 0.163 nan 8.270 nan 0.000 0.488 89 V N 1.400 121.306 119.914 -0.014 0.000 2.495 89 V HA 0.268 4.388 4.120 -0.000 0.000 0.298 89 V C -0.142 175.962 176.094 0.017 0.000 1.031 89 V CA -0.846 61.453 62.300 -0.001 0.000 0.871 89 V CB 1.757 33.579 31.823 -0.001 0.000 0.988 89 V HN 0.735 nan 8.190 nan 0.000 0.432 90 N N 1.392 120.115 118.700 0.039 0.000 2.322 90 N HA 0.169 4.909 4.740 -0.000 0.000 0.270 90 N C 1.213 176.814 175.510 0.153 0.000 1.286 90 N CA -0.020 53.088 53.050 0.097 0.000 0.948 90 N CB 0.365 38.947 38.487 0.159 0.000 1.164 90 N HN 0.944 nan 8.380 nan 0.000 0.551 91 H N -0.932 118.127 119.070 -0.018 0.000 2.524 91 H HA 0.084 4.640 4.556 -0.000 0.000 0.282 91 H C 1.273 176.592 175.328 -0.015 0.000 1.016 91 H CA 0.459 56.498 56.048 -0.016 0.000 1.270 91 H CB -0.094 29.659 29.762 -0.015 0.000 1.394 91 H HN 0.337 nan 8.280 nan 0.000 0.568 92 L N 0.288 121.479 121.223 -0.054 0.000 2.313 92 L HA 0.153 4.493 4.340 -0.000 0.000 0.214 92 L C 1.691 178.528 176.870 -0.056 0.000 1.119 92 L CA 0.800 55.551 54.840 -0.149 0.000 0.809 92 L CB 0.053 42.049 42.059 -0.105 0.000 0.933 92 L HN 0.743 nan 8.230 nan 0.000 0.449 93 G N -0.297 108.499 108.800 -0.007 0.000 2.148 93 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.203 93 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.203 93 G C -0.021 174.877 174.900 -0.004 0.000 0.993 93 G CA -0.482 44.614 45.100 -0.007 0.000 0.661 93 G HN 0.305 nan 8.290 nan 0.000 0.518 94 N N -0.176 118.527 118.700 0.005 0.000 2.515 94 N HA 0.489 5.229 4.740 -0.000 0.000 0.279 94 N C -0.440 175.070 175.510 -0.001 0.000 1.164 94 N CA -0.338 52.713 53.050 0.001 0.000 0.982 94 N CB 1.897 40.389 38.487 0.007 0.000 1.170 94 N HN 0.243 nan 8.380 nan 0.000 0.474 95 L N 2.496 123.713 121.223 -0.010 0.000 2.264 95 L HA 0.317 4.656 4.340 -0.000 0.000 0.287 95 L C -1.001 175.856 176.870 -0.023 0.000 1.039 95 L CA -0.482 54.346 54.840 -0.019 0.000 0.829 95 L CB 0.794 42.838 42.059 -0.025 0.000 1.211 95 L HN 0.159 nan 8.230 nan 0.000 0.427 96 V N 6.804 126.702 119.914 -0.026 0.000 2.394 96 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 96 V C 0.326 176.388 176.094 -0.053 0.000 1.031 96 V CA -0.463 61.821 62.300 -0.028 0.000 0.881 96 V CB 1.380 33.193 31.823 -0.017 0.000 0.982 96 V HN 0.584 nan 8.190 nan 0.000 0.451 97 I N 4.969 125.504 120.570 -0.058 0.000 2.412 97 I HA 0.668 4.838 4.170 -0.000 0.000 0.296 97 I C 0.267 176.326 176.117 -0.098 0.000 0.987 97 I CA -0.025 61.205 61.300 -0.117 0.000 1.180 97 I CB 2.188 40.108 38.000 -0.132 0.000 1.340 97 I HN 0.839 nan 8.210 nan 0.000 0.455 98 T N 0.494 114.940 114.554 -0.180 0.000 2.816 98 T HA 0.522 4.872 4.350 -0.000 0.000 0.299 98 T C -1.577 172.991 174.700 -0.221 0.000 1.230 98 T CA -0.865 61.192 62.100 -0.071 0.000 1.007 98 T CB 1.358 70.243 68.868 0.028 0.000 1.289 98 T HN 0.398 nan 8.240 nan 0.000 0.508 99 W N -0.013 121.354 121.300 0.113 0.000 2.573 99 W HA 0.703 5.363 4.660 -0.000 0.000 0.326 99 W C 0.469 177.079 176.519 0.152 0.000 1.049 99 W CA -0.434 56.983 57.345 0.119 0.000 1.220 99 W CB 2.190 31.737 29.460 0.145 0.000 1.373 99 W HN 1.155 nan 8.180 nan 0.000 0.507 100 G N 0.653 109.668 108.800 0.359 0.000 2.454 100 G HA2 0.907 4.867 3.960 -0.000 0.000 0.329 100 G HA3 0.907 4.867 3.960 -0.000 0.000 0.329 100 G C -1.387 173.711 174.900 0.330 0.000 1.177 100 G CA -0.605 44.667 45.100 0.287 0.000 0.951 100 G HN 0.857 nan 8.290 nan 0.000 0.485 101 A N 0.565 123.556 122.820 0.286 0.000 2.549 101 A HA 0.780 5.100 4.320 -0.000 0.000 0.291 101 A C -1.387 176.354 177.584 0.262 0.000 1.034 101 A CA -0.503 51.713 52.037 0.299 0.000 0.655 101 A CB 1.831 21.043 19.000 0.353 0.000 1.299 101 A HN 1.552 nan 8.150 nan 0.000 0.427 102 Q N -0.414 119.516 119.800 0.215 0.000 2.702 102 Q HA 0.628 4.968 4.340 -0.000 0.000 0.289 102 Q C -0.801 175.224 176.000 0.041 0.000 0.923 102 Q CA 0.005 55.815 55.803 0.013 0.000 0.787 102 Q CB 0.768 29.452 28.738 -0.091 0.000 1.476 102 Q HN 1.762 nan 8.270 nan 0.000 0.402 103 T N -1.321 113.149 114.554 -0.141 0.000 2.936 103 T HA 0.751 5.100 4.350 -0.000 0.000 0.282 103 T C 0.322 174.964 174.700 -0.096 0.000 1.003 103 T CA -0.493 61.531 62.100 -0.127 0.000 1.005 103 T CB 0.324 69.049 68.868 -0.239 0.000 1.097 103 T HN 0.448 nan 8.240 nan 0.000 0.532 104 F N -0.132 119.958 119.950 0.233 0.000 2.375 104 F HA 0.562 5.088 4.527 -0.000 0.000 0.313 104 F C 0.718 176.641 175.800 0.205 0.000 1.176 104 F CA -1.657 56.463 58.000 0.200 0.000 1.142 104 F CB 0.194 39.361 39.000 0.278 0.000 1.275 104 F HN 0.799 nan 8.300 nan 0.000 0.544 105 K N 0.802 121.492 120.400 0.483 0.000 2.185 105 K HA 0.358 4.678 4.320 -0.000 0.000 0.271 105 K C -1.068 175.926 176.600 0.656 0.000 1.013 105 K CA -0.433 56.075 56.287 0.369 0.000 0.943 105 K CB 1.049 33.639 32.500 0.151 0.000 0.998 105 K HN 0.961 nan 8.250 nan 0.000 0.468 106 H N 1.202 120.586 119.070 0.523 0.000 3.121 106 H HA -0.039 4.517 4.556 -0.000 0.000 0.337 106 H C 0.126 175.634 175.328 0.301 0.000 1.198 106 H CA -0.311 56.006 56.048 0.447 0.000 1.274 106 H CB 1.810 31.953 29.762 0.635 0.000 1.954 106 H HN 0.859 nan 8.280 nan 0.000 0.531 107 Q N 2.172 122.047 119.800 0.125 0.000 2.291 107 Q HA -0.032 4.308 4.340 -0.000 0.000 0.206 107 Q C 1.502 177.627 176.000 0.208 0.000 0.976 107 Q CA 1.459 57.361 55.803 0.165 0.000 0.875 107 Q CB -0.081 28.683 28.738 0.042 0.000 0.927 107 Q HN 0.482 nan 8.270 nan 0.000 0.450 108 A N 0.410 123.434 122.820 0.341 0.000 2.131 108 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 108 A C 1.300 178.684 177.584 -0.333 0.000 1.158 108 A CA 0.913 52.907 52.037 -0.071 0.000 0.665 108 A CB -0.593 18.206 19.000 -0.334 0.000 0.795 108 A HN 0.448 nan 8.150 nan 0.000 0.460 109 F N -0.275 119.641 119.950 -0.056 0.000 2.698 109 F HA 0.063 4.590 4.527 -0.000 0.000 0.295 109 F C 1.816 177.548 175.800 -0.114 0.000 1.124 109 F CA 0.516 58.442 58.000 -0.124 0.000 1.426 109 F CB -0.397 38.528 39.000 -0.127 0.000 1.120 109 F HN 0.162 nan 8.300 nan 0.000 0.583 110 N N 0.705 119.479 118.700 0.124 0.000 2.149 110 N HA -0.212 4.527 4.740 -0.000 0.000 0.188 110 N C 1.831 177.302 175.510 -0.064 0.000 1.019 110 N CA 1.145 54.196 53.050 0.002 0.000 0.857 110 N CB -0.283 38.274 38.487 0.117 0.000 0.997 110 N HN 0.218 nan 8.380 nan 0.000 0.426 111 K N 0.653 121.057 120.400 0.007 0.000 2.044 111 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 111 K C 1.833 178.490 176.600 0.095 0.000 1.049 111 K CA 1.013 57.328 56.287 0.046 0.000 0.927 111 K CB -0.205 32.327 32.500 0.054 0.000 0.713 111 K HN 0.164 nan 8.250 nan 0.000 0.443 112 L N 0.084 121.371 121.223 0.108 0.000 2.072 112 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 112 L C 2.538 179.389 176.870 -0.031 0.000 1.079 112 L CA 1.115 55.976 54.840 0.035 0.000 0.752 112 L CB -0.397 41.684 42.059 0.038 0.000 0.906 112 L HN 0.317 nan 8.230 nan 0.000 0.436 113 A N 0.338 123.033 122.820 -0.209 0.000 1.877 113 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 113 A C 1.869 179.340 177.584 -0.190 0.000 1.186 113 A CA 2.214 54.029 52.037 -0.370 0.000 0.620 113 A CB -0.926 17.322 19.000 -1.254 0.000 0.822 113 A HN 0.557 nan 8.150 nan 0.000 0.443 114 N N -0.201 118.383 118.700 -0.194 0.000 2.443 114 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 114 N C 1.357 176.757 175.510 -0.183 0.000 1.037 114 N CA 0.717 53.689 53.050 -0.130 0.000 0.896 114 N CB -0.286 38.147 38.487 -0.090 0.000 0.959 114 N HN 0.463 nan 8.380 nan 0.000 0.442 115 L N -0.707 120.350 121.223 -0.277 0.000 2.275 115 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 115 L C 0.567 177.022 176.870 -0.692 0.000 1.119 115 L CA 0.898 55.392 54.840 -0.578 0.000 0.790 115 L CB -0.043 41.529 42.059 -0.812 0.000 0.919 115 L HN 0.186 nan 8.230 nan 0.000 0.443 116 F N -0.592 119.219 119.950 -0.231 0.000 2.647 116 F HA 0.309 4.836 4.527 -0.000 0.000 0.300 116 F C 0.540 176.251 175.800 -0.148 0.000 1.106 116 F CA -0.153 57.728 58.000 -0.198 0.000 1.313 116 F CB 0.213 39.096 39.000 -0.195 0.000 1.007 116 F HN -0.161 nan 8.300 nan 0.000 0.536 117 I N 0.939 121.489 120.570 -0.033 0.000 2.406 117 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 117 I C -0.932 175.156 176.117 -0.048 0.000 0.999 117 I CA -0.881 60.407 61.300 -0.019 0.000 1.124 117 I CB 1.845 39.843 38.000 -0.003 0.000 1.289 117 I HN -0.376 nan 8.210 nan 0.000 0.441 118 V N 5.485 125.377 119.914 -0.037 0.000 2.686 118 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 118 V C 0.128 176.208 176.094 -0.024 0.000 1.065 118 V CA -0.843 61.431 62.300 -0.043 0.000 0.894 118 V CB 1.822 33.606 31.823 -0.065 0.000 1.004 118 V HN 0.850 nan 8.190 nan 0.000 0.424 119 N N 3.743 122.432 118.700 -0.019 0.000 2.696 119 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 119 N C 0.647 176.157 175.510 -0.001 0.000 1.090 119 N CA 1.274 54.319 53.050 -0.009 0.000 0.716 119 N CB -0.804 37.678 38.487 -0.009 0.000 1.020 119 N HN 1.005 nan 8.380 nan 0.000 0.548 120 N N -0.953 117.749 118.700 0.002 0.000 2.738 120 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 120 N C -0.601 174.919 175.510 0.018 0.000 1.047 120 N CA 1.950 55.007 53.050 0.013 0.000 0.707 120 N CB -0.702 37.793 38.487 0.014 0.000 0.937 120 N HN 0.873 nan 8.380 nan 0.000 0.545 121 K N -0.643 119.766 120.400 0.015 0.000 2.543 121 K HA 0.305 4.625 4.320 -0.000 0.000 0.255 121 K C -0.676 175.937 176.600 0.022 0.000 0.934 121 K CA -1.060 55.239 56.287 0.021 0.000 0.810 121 K CB 1.438 33.948 32.500 0.016 0.000 1.315 121 K HN -0.033 nan 8.250 nan 0.000 0.433 122 K N 2.347 122.768 120.400 0.035 0.000 2.448 122 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 122 K C -0.915 175.695 176.600 0.017 0.000 1.009 122 K CA 0.882 57.192 56.287 0.039 0.000 0.995 122 K CB 0.810 33.336 32.500 0.044 0.000 0.917 122 K HN 0.873 nan 8.250 nan 0.000 0.481 123 T N 2.734 117.295 114.554 0.011 0.000 2.658 123 T HA 0.338 4.687 4.350 -0.000 0.000 0.305 123 T C -1.633 173.033 174.700 -0.056 0.000 1.551 123 T CA -0.781 61.295 62.100 -0.039 0.000 0.985 123 T CB 0.600 69.442 68.868 -0.043 0.000 1.731 123 T HN 0.313 nan 8.240 nan 0.000 0.486 124 I N 3.229 123.715 120.570 -0.140 0.000 2.347 124 I HA 0.366 4.536 4.170 -0.000 0.000 0.283 124 I C -2.157 173.851 176.117 -0.182 0.000 1.058 124 I CA -2.188 59.007 61.300 -0.175 0.000 1.202 124 I CB 0.559 38.381 38.000 -0.296 0.000 1.386 124 I HN 0.469 nan 8.210 nan 0.000 0.475 125 P HA -0.031 nan 4.420 nan 0.000 0.267 125 P C 0.949 178.102 177.300 -0.245 0.000 1.195 125 P CA 0.369 63.337 63.100 -0.220 0.000 0.773 125 P CB 0.782 32.352 31.700 -0.217 0.000 0.837 126 N N 2.631 121.121 118.700 -0.350 0.000 2.084 126 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 126 N C 0.632 176.089 175.510 -0.088 0.000 1.030 126 N CA 1.744 54.523 53.050 -0.451 0.000 0.849 126 N CB -0.523 37.633 38.487 -0.552 0.000 1.012 126 N HN 0.363 nan 8.380 nan 0.000 0.423 127 N N 0.128 118.798 118.700 -0.050 0.000 2.327 127 N HA 0.036 4.776 4.740 -0.000 0.000 0.231 127 N C 0.770 176.316 175.510 0.059 0.000 1.130 127 N CA -0.233 52.832 53.050 0.025 0.000 0.845 127 N CB 0.311 38.809 38.487 0.019 0.000 1.073 127 N HN 0.203 nan 8.380 nan 0.000 0.496 128 L N 0.488 121.723 121.223 0.020 0.000 2.012 128 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 128 L C 1.913 178.850 176.870 0.111 0.000 1.073 128 L CA 1.665 56.520 54.840 0.026 0.000 0.748 128 L CB -0.442 41.515 42.059 -0.170 0.000 0.891 128 L HN -0.068 nan 8.230 nan 0.000 0.431 129 V N -0.075 119.901 119.914 0.104 0.000 2.220 129 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 129 V C 2.564 178.715 176.094 0.095 0.000 1.049 129 V CA 2.107 64.502 62.300 0.158 0.000 1.003 129 V CB -0.811 31.142 31.823 0.216 0.000 0.634 129 V HN 0.454 nan 8.190 nan 0.000 0.444 130 E N 0.899 121.121 120.200 0.036 0.000 2.086 130 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 130 E C 1.976 178.522 176.600 -0.091 0.000 1.012 130 E CA 1.856 58.228 56.400 -0.046 0.000 0.812 130 E CB -0.358 29.323 29.700 -0.032 0.000 0.743 130 E HN 0.579 nan 8.360 nan 0.000 0.453 131 N N -1.366 117.268 118.700 -0.111 0.000 2.424 131 N HA -0.016 4.724 4.740 -0.000 0.000 0.178 131 N C 0.709 175.883 175.510 -0.559 0.000 1.060 131 N CA 0.825 53.651 53.050 -0.372 0.000 0.901 131 N CB 0.321 38.484 38.487 -0.541 0.000 0.979 131 N HN 0.309 nan 8.380 nan 0.000 0.451 132 Y N -0.542 119.760 120.300 0.004 0.000 2.476 132 Y HA 0.324 4.874 4.550 -0.000 0.000 0.274 132 Y C 0.253 176.181 175.900 0.047 0.000 1.120 132 Y CA -0.730 57.387 58.100 0.027 0.000 1.214 132 Y CB 0.370 38.811 38.460 -0.032 0.000 1.285 132 Y HN -0.154 nan 8.280 nan 0.000 0.520 133 L N 3.233 124.590 121.223 0.223 0.000 2.456 133 L HA 0.231 4.571 4.340 -0.000 0.000 0.277 133 L C 0.625 177.692 176.870 0.329 0.000 1.124 133 L CA 0.195 55.185 54.840 0.250 0.000 0.880 133 L CB -0.029 42.226 42.059 0.327 0.000 1.192 133 L HN 0.271 nan 8.230 nan 0.000 0.463 134 T N 1.874 116.567 114.554 0.232 0.000 2.923 134 T HA 0.502 4.852 4.350 -0.000 0.000 0.281 134 T C -1.863 172.911 174.700 0.123 0.000 0.995 134 T CA -1.787 60.446 62.100 0.222 0.000 0.985 134 T CB 1.210 70.154 68.868 0.127 0.000 1.114 134 T HN 0.334 nan 8.240 nan 0.000 0.548 135 P HA -0.060 nan 4.420 nan 0.000 0.218 135 P C 1.760 178.889 177.300 -0.284 0.000 1.148 135 P CA 0.979 64.017 63.100 -0.102 0.000 0.822 135 P CB -0.042 31.689 31.700 0.052 0.000 0.784 136 M N -0.863 118.443 119.600 -0.491 0.000 2.099 136 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 136 M C 1.874 178.057 176.300 -0.195 0.000 1.067 136 M CA 1.883 56.647 55.300 -0.894 0.000 1.124 136 M CB -0.334 31.836 32.600 -0.717 0.000 1.353 136 M HN -0.164 nan 8.290 nan 0.000 0.410 137 S N 1.072 116.742 115.700 -0.050 0.000 2.370 137 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 137 S C 1.669 176.417 174.600 0.247 0.000 1.033 137 S CA 1.533 59.795 58.200 0.103 0.000 1.011 137 S CB -0.624 62.635 63.200 0.098 0.000 0.852 137 S HN 0.523 nan 8.310 nan 0.000 0.457 138 L N 1.773 123.098 121.223 0.168 0.000 2.083 138 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 138 L C 2.303 179.279 176.870 0.177 0.000 1.083 138 L CA 1.659 56.634 54.840 0.224 0.000 0.752 138 L CB -0.916 41.091 42.059 -0.087 0.000 0.899 138 L HN 0.245 nan 8.230 nan 0.000 0.433 139 A N -1.490 121.361 122.820 0.051 0.000 1.898 139 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 139 A C 2.086 179.772 177.584 0.170 0.000 1.181 139 A CA 1.729 53.796 52.037 0.049 0.000 0.620 139 A CB -0.976 18.044 19.000 0.033 0.000 0.819 139 A HN 0.532 nan 8.150 nan 0.000 0.442 140 Y N -2.473 117.952 120.300 0.209 0.000 2.314 140 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 140 Y C 2.131 178.284 175.900 0.422 0.000 1.129 140 Y CA 0.977 59.263 58.100 0.310 0.000 1.201 140 Y CB -0.324 38.299 38.460 0.273 0.000 0.999 140 Y HN 0.630 nan 8.280 nan 0.000 0.541 141 W N -0.106 121.398 121.300 0.341 0.000 2.381 141 W HA -0.254 4.406 4.660 -0.000 0.000 0.301 141 W C 2.022 178.702 176.519 0.269 0.000 1.205 141 W CA 1.107 58.633 57.345 0.300 0.000 1.285 141 W CB -1.214 28.418 29.460 0.286 0.000 1.133 141 W HN 0.144 nan 8.180 nan 0.000 0.521 142 F N 0.943 121.030 119.950 0.229 0.000 2.113 142 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 142 F C 2.460 178.271 175.800 0.019 0.000 1.103 142 F CA 2.493 60.529 58.000 0.060 0.000 1.248 142 F CB -0.692 38.353 39.000 0.076 0.000 0.999 142 F HN -0.260 nan 8.300 nan 0.000 0.475 143 M N -0.120 119.474 119.600 -0.010 0.000 2.346 143 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 143 M C 1.272 177.415 176.300 -0.262 0.000 1.064 143 M CA 1.546 56.672 55.300 -0.291 0.000 1.083 143 M CB -0.496 31.864 32.600 -0.400 0.000 1.399 143 M HN 0.128 nan 8.290 nan 0.000 0.435 144 D N 0.305 120.746 120.400 0.068 0.000 2.232 144 D HA -0.070 4.569 4.640 -0.000 0.000 0.220 144 D C 1.250 177.640 176.300 0.149 0.000 0.982 144 D CA 1.133 55.303 54.000 0.282 0.000 0.892 144 D CB -0.021 41.090 40.800 0.518 0.000 1.040 144 D HN 0.197 nan 8.370 nan 0.000 0.463 145 D N -0.297 120.176 120.400 0.123 0.000 2.398 145 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 145 D C 0.976 177.180 176.300 -0.161 0.000 1.094 145 D CA 0.057 54.076 54.000 0.031 0.000 0.839 145 D CB 0.318 41.216 40.800 0.163 0.000 0.963 145 D HN 0.045 nan 8.370 nan 0.000 0.506 146 G N -0.212 108.348 108.800 -0.400 0.000 2.634 146 G HA2 0.490 4.450 3.960 -0.000 0.000 0.255 146 G HA3 0.490 4.450 3.960 -0.000 0.000 0.255 146 G C 0.364 174.906 174.900 -0.597 0.000 1.205 146 G CA 0.299 44.986 45.100 -0.688 0.000 0.884 146 G HN 0.257 nan 8.290 nan 0.000 0.549 147 G N -0.945 107.668 108.800 -0.312 0.000 2.430 147 G HA2 0.492 4.452 3.960 -0.000 0.000 0.300 147 G HA3 0.492 4.452 3.960 -0.000 0.000 0.300 147 G C -1.057 173.836 174.900 -0.012 0.000 1.330 147 G CA -0.934 44.111 45.100 -0.090 0.000 0.813 147 G HN 0.659 nan 8.290 nan 0.000 0.487 148 K N -0.374 119.886 120.400 -0.233 0.000 2.090 148 K HA 0.288 4.608 4.320 -0.000 0.000 0.249 148 K C 0.466 176.871 176.600 -0.325 0.000 0.995 148 K CA -0.884 55.147 56.287 -0.428 0.000 0.914 148 K CB 2.024 34.023 32.500 -0.834 0.000 1.057 148 K HN 0.624 nan 8.250 nan 0.000 0.462 149 W N 1.310 122.413 121.300 -0.328 0.000 2.525 149 W HA 0.023 4.683 4.660 -0.000 0.000 0.288 149 W C -0.326 176.117 176.519 -0.128 0.000 1.200 149 W CA 0.817 58.078 57.345 -0.139 0.000 1.349 149 W CB 0.542 29.967 29.460 -0.058 0.000 1.102 149 W HN 0.461 nan 8.180 nan 0.000 0.558 150 D N 0.229 120.417 120.400 -0.354 0.000 2.441 150 D HA 0.117 4.756 4.640 -0.000 0.000 0.231 150 D C -0.401 175.701 176.300 -0.330 0.000 1.073 150 D CA -0.558 53.225 54.000 -0.362 0.000 0.850 150 D CB 0.303 41.022 40.800 -0.135 0.000 1.062 150 D HN -0.019 nan 8.370 nan 0.000 0.524 151 Y N 1.348 121.552 120.300 -0.160 0.000 2.466 151 Y HA 0.140 4.690 4.550 -0.000 0.000 0.272 151 Y C 1.170 177.025 175.900 -0.075 0.000 1.169 151 Y CA -0.389 57.654 58.100 -0.096 0.000 1.285 151 Y CB 0.114 38.520 38.460 -0.089 0.000 1.078 151 Y HN 0.237 nan 8.280 nan 0.000 0.523 152 N N 2.121 120.837 118.700 0.026 0.000 2.407 152 N HA -0.057 4.683 4.740 -0.000 0.000 0.250 152 N C -0.154 175.359 175.510 0.006 0.000 1.236 152 N CA 0.376 53.431 53.050 0.008 0.000 0.879 152 N CB 0.561 39.037 38.487 -0.018 0.000 1.088 152 N HN 0.243 nan 8.380 nan 0.000 0.450 153 K N 1.965 122.370 120.400 0.008 0.000 2.401 153 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 153 K C 0.160 176.757 176.600 -0.006 0.000 1.018 153 K CA 0.050 56.340 56.287 0.005 0.000 0.981 153 K CB 0.182 32.685 32.500 0.005 0.000 0.933 153 K HN 0.500 nan 8.250 nan 0.000 0.477 154 N N 0.312 119.006 118.700 -0.010 0.000 2.754 154 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 154 N C -0.778 174.720 175.510 -0.022 0.000 1.093 154 N CA 0.935 53.976 53.050 -0.016 0.000 0.699 154 N CB -0.852 37.628 38.487 -0.011 0.000 1.016 154 N HN 0.537 nan 8.380 nan 0.000 0.552 155 S N -1.106 114.575 115.700 -0.031 0.000 2.632 155 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 155 S C 1.348 175.918 174.600 -0.049 0.000 1.260 155 S CA 0.360 58.539 58.200 -0.036 0.000 1.010 155 S CB 0.935 64.106 63.200 -0.048 0.000 0.965 155 S HN 0.385 nan 8.310 nan 0.000 0.534 156 T N 0.149 114.679 114.554 -0.041 0.000 3.043 156 T HA 0.260 4.609 4.350 -0.000 0.000 0.272 156 T C 0.240 174.901 174.700 -0.064 0.000 0.990 156 T CA -0.472 61.595 62.100 -0.056 0.000 0.897 156 T CB -0.355 68.492 68.868 -0.035 0.000 1.111 156 T HN 0.469 nan 8.240 nan 0.000 0.529 157 N N 2.582 121.257 118.700 -0.041 0.000 2.442 157 N HA 0.133 4.873 4.740 -0.000 0.000 0.265 157 N C 0.521 175.968 175.510 -0.105 0.000 1.138 157 N CA -0.132 52.908 53.050 -0.018 0.000 0.956 157 N CB 0.928 39.472 38.487 0.095 0.000 1.067 157 N HN 0.125 nan 8.380 nan 0.000 0.474 158 K N 1.298 121.604 120.400 -0.157 0.000 2.469 158 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 158 K C 0.005 176.467 176.600 -0.230 0.000 1.028 158 K CA -0.106 55.984 56.287 -0.327 0.000 1.170 158 K CB -0.182 32.079 32.500 -0.399 0.000 0.874 158 K HN 0.320 nan 8.250 nan 0.000 0.507 159 S N 1.619 117.230 115.700 -0.148 0.000 2.549 159 S HA 0.204 4.674 4.470 -0.000 0.000 0.283 159 S C 0.498 174.964 174.600 -0.224 0.000 1.320 159 S CA -0.206 57.837 58.200 -0.263 0.000 1.058 159 S CB 0.670 63.659 63.200 -0.352 0.000 0.882 159 S HN 0.058 nan 8.310 nan 0.000 0.498 160 I N 2.630 122.993 120.570 -0.346 0.000 2.822 160 I HA 0.596 4.766 4.170 -0.000 0.000 0.312 160 I C 0.025 175.973 176.117 -0.282 0.000 1.011 160 I CA -0.747 60.407 61.300 -0.243 0.000 1.105 160 I CB 1.702 39.502 38.000 -0.334 0.000 1.291 160 I HN 0.292 nan 8.210 nan 0.000 0.474 161 V N 4.440 124.288 119.914 -0.109 0.000 2.925 161 V HA 0.503 4.623 4.120 -0.000 0.000 0.311 161 V C -0.604 175.432 176.094 -0.098 0.000 1.104 161 V CA -0.646 61.611 62.300 -0.072 0.000 0.954 161 V CB 2.951 34.837 31.823 0.104 0.000 1.022 161 V HN 0.404 nan 8.190 nan 0.000 0.427 162 L N 3.448 124.588 121.223 -0.139 0.000 2.372 162 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 162 L C -0.245 176.583 176.870 -0.070 0.000 0.989 162 L CA -0.510 54.207 54.840 -0.205 0.000 0.841 162 L CB 1.796 43.566 42.059 -0.482 0.000 1.225 162 L HN 0.611 nan 8.230 nan 0.000 0.414 163 N N 2.363 121.041 118.700 -0.037 0.000 2.421 163 N HA 0.056 4.796 4.740 -0.000 0.000 0.260 163 N C 0.574 176.064 175.510 -0.033 0.000 1.173 163 N CA 0.019 53.060 53.050 -0.014 0.000 0.960 163 N CB 1.002 39.480 38.487 -0.015 0.000 1.273 163 N HN 0.580 nan 8.380 nan 0.000 0.497 164 T N -1.150 113.377 114.554 -0.045 0.000 3.251 164 T HA 0.101 4.451 4.350 -0.000 0.000 0.259 164 T C 1.204 175.727 174.700 -0.294 0.000 0.998 164 T CA -0.339 61.644 62.100 -0.195 0.000 0.905 164 T CB 0.247 69.189 68.868 0.123 0.000 1.067 164 T HN 0.169 nan 8.240 nan 0.000 0.569 165 Q N 1.882 121.557 119.800 -0.208 0.000 2.248 165 Q HA -0.113 4.227 4.340 -0.000 0.000 0.208 165 Q C 2.307 178.200 176.000 -0.179 0.000 0.984 165 Q CA 1.871 57.572 55.803 -0.169 0.000 0.875 165 Q CB -0.297 28.379 28.738 -0.103 0.000 0.910 165 Q HN 0.797 nan 8.270 nan 0.000 0.433 166 S N -1.062 114.471 115.700 -0.277 0.000 2.603 166 S HA 0.090 4.560 4.470 -0.000 0.000 0.220 166 S C 0.259 174.907 174.600 0.081 0.000 0.967 166 S CA -0.243 57.869 58.200 -0.145 0.000 0.920 166 S CB -0.050 63.053 63.200 -0.161 0.000 0.773 166 S HN 0.167 nan 8.310 nan 0.000 0.529 167 F N 2.457 122.396 119.950 -0.018 0.000 2.450 167 F HA 0.446 4.973 4.527 -0.000 0.000 0.328 167 F C 1.281 177.048 175.800 -0.055 0.000 1.068 167 F CA -1.277 56.720 58.000 -0.006 0.000 1.007 167 F CB 1.090 40.112 39.000 0.037 0.000 1.251 167 F HN -0.013 nan 8.300 nan 0.000 0.492 168 T N -1.989 112.692 114.554 0.211 0.000 2.882 168 T HA 0.191 4.540 4.350 -0.000 0.000 0.287 168 T C 0.721 175.494 174.700 0.121 0.000 1.014 168 T CA -0.425 61.758 62.100 0.138 0.000 1.049 168 T CB 0.644 69.617 68.868 0.175 0.000 1.001 168 T HN 0.405 nan 8.240 nan 0.000 0.525 169 F N 0.233 120.275 119.950 0.154 0.000 2.161 169 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 169 F C 2.684 178.569 175.800 0.142 0.000 1.089 169 F CA 1.776 59.861 58.000 0.141 0.000 1.282 169 F CB -0.396 38.665 39.000 0.102 0.000 1.010 169 F HN 0.836 nan 8.300 nan 0.000 0.485 170 E N 0.585 120.978 120.200 0.321 0.000 2.077 170 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 170 E C 1.970 178.768 176.600 0.329 0.000 0.989 170 E CA 1.615 58.175 56.400 0.266 0.000 0.800 170 E CB -0.128 29.732 29.700 0.267 0.000 0.746 170 E HN 0.499 nan 8.360 nan 0.000 0.452 171 E N -0.020 120.345 120.200 0.276 0.000 2.051 171 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 171 E C 2.250 179.008 176.600 0.264 0.000 0.991 171 E CA 1.550 58.088 56.400 0.229 0.000 0.799 171 E CB 0.040 29.776 29.700 0.062 0.000 0.748 171 E HN 0.179 nan 8.360 nan 0.000 0.449 172 V N 1.822 121.899 119.914 0.271 0.000 2.343 172 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 172 V C 2.211 178.456 176.094 0.251 0.000 1.051 172 V CA 1.568 64.046 62.300 0.297 0.000 1.036 172 V CB -0.472 31.497 31.823 0.243 0.000 0.654 172 V HN 0.191 nan 8.190 nan 0.000 0.451 173 E N -0.424 119.894 120.200 0.196 0.000 2.118 173 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 173 E C 2.108 178.721 176.600 0.022 0.000 0.992 173 E CA 1.727 58.176 56.400 0.082 0.000 0.804 173 E CB -0.345 29.343 29.700 -0.020 0.000 0.741 173 E HN 0.777 nan 8.360 nan 0.000 0.458 174 Y N 0.535 120.913 120.300 0.131 0.000 2.263 174 Y HA -0.089 4.460 4.550 -0.000 0.000 0.292 174 Y C 2.465 178.446 175.900 0.136 0.000 1.130 174 Y CA 0.634 58.798 58.100 0.107 0.000 1.179 174 Y CB -0.189 38.312 38.460 0.068 0.000 0.998 174 Y HN -0.026 nan 8.280 nan 0.000 0.532 175 L N -1.233 120.183 121.223 0.321 0.000 2.046 175 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 175 L C 2.277 179.347 176.870 0.333 0.000 1.077 175 L CA 0.872 55.916 54.840 0.340 0.000 0.747 175 L CB -0.723 41.599 42.059 0.440 0.000 0.896 175 L HN 0.097 nan 8.230 nan 0.000 0.432 176 V N 0.204 120.282 119.914 0.275 0.000 2.295 176 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 176 V C 2.600 178.808 176.094 0.190 0.000 1.049 176 V CA 2.098 64.532 62.300 0.224 0.000 1.024 176 V CB -0.518 31.417 31.823 0.187 0.000 0.648 176 V HN 0.471 nan 8.190 nan 0.000 0.447 177 K N 0.078 120.569 120.400 0.152 0.000 2.044 177 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 177 K C 2.134 178.817 176.600 0.137 0.000 1.049 177 K CA 1.977 58.335 56.287 0.119 0.000 0.927 177 K CB -0.721 31.831 32.500 0.087 0.000 0.713 177 K HN 0.489 nan 8.250 nan 0.000 0.443 178 G N 1.283 110.188 108.800 0.175 0.000 2.446 178 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 178 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 178 G C 1.379 176.383 174.900 0.174 0.000 1.168 178 G CA 0.708 45.902 45.100 0.157 0.000 0.771 178 G HN 0.193 nan 8.290 nan 0.000 0.551 179 L N 0.519 121.913 121.223 0.285 0.000 2.046 179 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 179 L C 2.986 180.023 176.870 0.278 0.000 1.077 179 L CA 1.322 56.396 54.840 0.391 0.000 0.747 179 L CB -0.737 41.552 42.059 0.383 0.000 0.896 179 L HN 0.194 nan 8.230 nan 0.000 0.432 180 R N -0.743 119.869 120.500 0.188 0.000 2.062 180 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 180 R C 1.994 178.350 176.300 0.093 0.000 1.136 180 R CA 1.437 57.620 56.100 0.140 0.000 0.948 180 R CB -0.449 29.920 30.300 0.115 0.000 0.845 180 R HN 0.428 nan 8.270 nan 0.000 0.430 181 N N 0.801 119.536 118.700 0.059 0.000 2.142 181 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 181 N C 1.597 177.071 175.510 -0.060 0.000 1.023 181 N CA 1.192 54.248 53.050 0.009 0.000 0.852 181 N CB -0.131 38.360 38.487 0.007 0.000 0.998 181 N HN 0.219 nan 8.380 nan 0.000 0.424 182 K N -0.363 119.944 120.400 -0.155 0.000 2.137 182 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 182 K C 0.511 176.791 176.600 -0.533 0.000 1.052 182 K CA 0.788 56.818 56.287 -0.428 0.000 0.961 182 K CB 0.083 32.157 32.500 -0.709 0.000 0.741 182 K HN 0.083 nan 8.250 nan 0.000 0.452 183 F N 1.262 121.263 119.950 0.085 0.000 2.654 183 F HA 0.192 4.719 4.527 -0.000 0.000 0.303 183 F C -0.111 175.733 175.800 0.073 0.000 1.099 183 F CA -0.702 57.346 58.000 0.081 0.000 1.270 183 F CB 0.877 39.942 39.000 0.108 0.000 1.024 183 F HN -0.070 nan 8.300 nan 0.000 0.548 184 Q N 0.318 120.218 119.800 0.167 0.000 2.461 184 Q HA -0.215 4.124 4.340 -0.000 0.000 0.273 184 Q C -0.454 175.633 176.000 0.145 0.000 1.163 184 Q CA 0.681 56.559 55.803 0.125 0.000 0.929 184 Q CB -2.491 26.305 28.738 0.096 0.000 1.334 184 Q HN 0.531 nan 8.270 nan 0.000 0.499 185 L N 1.323 122.659 121.223 0.187 0.000 2.331 185 L HA 0.245 4.584 4.340 -0.000 0.000 0.278 185 L C 1.110 178.049 176.870 0.114 0.000 1.106 185 L CA -0.382 54.548 54.840 0.151 0.000 0.824 185 L CB 0.568 42.735 42.059 0.180 0.000 1.142 185 L HN 0.009 nan 8.230 nan 0.000 0.443 186 N N 4.124 122.876 118.700 0.087 0.000 2.448 186 N HA 0.175 4.915 4.740 -0.000 0.000 0.250 186 N C -0.917 174.665 175.510 0.119 0.000 1.136 186 N CA -0.304 52.812 53.050 0.110 0.000 0.953 186 N CB 0.133 38.680 38.487 0.100 0.000 1.251 186 N HN 0.682 nan 8.380 nan 0.000 0.502 187 C N 2.639 122.040 119.300 0.169 0.000 3.171 187 C HA 0.932 5.392 4.460 -0.000 0.000 0.308 187 C C -1.359 173.820 174.990 0.315 0.000 1.334 187 C CA -1.130 57.969 59.018 0.135 0.000 1.473 187 C CB 0.570 28.314 27.740 0.006 0.000 1.866 187 C HN 0.607 nan 8.230 nan 0.000 0.465 188 Y N -1.614 118.754 120.300 0.113 0.000 2.620 188 Y HA 0.647 5.197 4.550 -0.000 0.000 0.331 188 Y C -0.849 175.113 175.900 0.103 0.000 1.173 188 Y CA -1.500 56.654 58.100 0.090 0.000 1.076 188 Y CB -0.106 38.382 38.460 0.047 0.000 1.336 188 Y HN 0.703 nan 8.280 nan 0.000 0.459 189 V N 3.094 123.141 119.914 0.221 0.000 2.872 189 V HA 0.179 4.299 4.120 -0.000 0.000 0.307 189 V C 0.178 176.366 176.094 0.155 0.000 1.072 189 V CA 0.010 62.416 62.300 0.177 0.000 1.148 189 V CB 0.680 32.650 31.823 0.244 0.000 0.954 189 V HN 0.790 nan 8.190 nan 0.000 0.490 190 K N 2.676 123.147 120.400 0.120 0.000 2.439 190 K HA 0.633 4.953 4.320 -0.000 0.000 0.260 190 K C -1.573 175.139 176.600 0.187 0.000 1.032 190 K CA -0.985 55.363 56.287 0.103 0.000 0.882 190 K CB 2.249 34.738 32.500 -0.018 0.000 1.420 190 K HN 0.317 nan 8.250 nan 0.000 0.455 191 I N 1.462 122.146 120.570 0.190 0.000 2.493 191 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 191 I C -0.357 175.867 176.117 0.178 0.000 0.998 191 I CA -0.624 60.808 61.300 0.220 0.000 1.137 191 I CB 1.283 39.416 38.000 0.220 0.000 1.310 191 I HN 0.550 nan 8.210 nan 0.000 0.445 192 N N 6.058 124.848 118.700 0.150 0.000 2.542 192 N HA 0.100 4.840 4.740 -0.000 0.000 0.288 192 N C -0.756 174.806 175.510 0.086 0.000 1.115 192 N CA -0.258 52.860 53.050 0.114 0.000 0.924 192 N CB 1.429 39.980 38.487 0.107 0.000 1.526 192 N HN 0.464 nan 8.380 nan 0.000 0.515 193 K N 2.088 122.534 120.400 0.076 0.000 3.117 193 K HA -0.224 4.096 4.320 -0.000 0.000 0.269 193 K C 0.080 176.733 176.600 0.089 0.000 1.098 193 K CA 0.677 57.001 56.287 0.062 0.000 0.785 193 K CB -1.822 30.700 32.500 0.037 0.000 1.242 193 K HN 0.916 nan 8.250 nan 0.000 0.491 194 N N 0.210 118.988 118.700 0.129 0.000 2.735 194 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 194 N C -1.121 174.549 175.510 0.267 0.000 1.083 194 N CA 1.585 54.751 53.050 0.194 0.000 0.703 194 N CB -0.156 38.416 38.487 0.141 0.000 1.005 194 N HN 0.486 nan 8.380 nan 0.000 0.550 195 K N -0.637 119.876 120.400 0.188 0.000 2.508 195 K HA 0.501 4.821 4.320 -0.000 0.000 0.260 195 K C -2.823 173.685 176.600 -0.154 0.000 0.949 195 K CA -1.709 54.565 56.287 -0.023 0.000 0.834 195 K CB 1.747 34.220 32.500 -0.044 0.000 1.365 195 K HN -0.106 nan 8.250 nan 0.000 0.437 196 P HA 0.208 nan 4.420 nan 0.000 0.271 196 P C -0.514 176.730 177.300 -0.094 0.000 1.226 196 P CA -0.097 62.778 63.100 -0.375 0.000 0.765 196 P CB 0.175 31.541 31.700 -0.557 0.000 0.835 197 I N -0.245 120.336 120.570 0.018 0.000 2.865 197 I HA 0.574 4.744 4.170 -0.000 0.000 0.302 197 I C -1.014 175.143 176.117 0.067 0.000 1.140 197 I CA -1.559 59.770 61.300 0.048 0.000 1.021 197 I CB 2.293 40.341 38.000 0.080 0.000 1.233 197 I HN 0.055 nan 8.210 nan 0.000 0.427 198 I N 3.853 124.447 120.570 0.039 0.000 2.336 198 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 198 I C -1.166 174.912 176.117 -0.066 0.000 0.991 198 I CA -0.639 60.662 61.300 0.002 0.000 1.227 198 I CB 1.382 39.367 38.000 -0.025 0.000 1.366 198 I HN 0.562 nan 8.210 nan 0.000 0.466 199 Y N 7.699 127.827 120.300 -0.287 0.000 2.341 199 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 199 Y C -0.680 174.949 175.900 -0.451 0.000 1.014 199 Y CA -0.627 57.206 58.100 -0.445 0.000 1.111 199 Y CB 1.031 39.038 38.460 -0.755 0.000 1.194 199 Y HN 0.358 nan 8.280 nan 0.000 0.462 200 I N 6.234 126.244 120.570 -0.932 0.000 2.420 200 I HA 0.146 4.316 4.170 -0.000 0.000 0.282 200 I C -0.680 174.935 176.117 -0.837 0.000 1.019 200 I CA -0.820 60.069 61.300 -0.686 0.000 1.130 200 I CB 1.184 38.813 38.000 -0.618 0.000 1.262 200 I HN 0.669 nan 8.210 nan 0.000 0.454 201 D N 3.667 123.742 120.400 -0.540 0.000 2.525 201 D HA -0.071 4.569 4.640 -0.000 0.000 0.235 201 D C 1.528 177.717 176.300 -0.185 0.000 1.137 201 D CA 0.499 54.328 54.000 -0.285 0.000 0.868 201 D CB 1.147 41.995 40.800 0.080 0.000 1.180 201 D HN 0.609 nan 8.370 nan 0.000 0.465 202 S N 3.798 119.417 115.700 -0.134 0.000 2.441 202 S HA -0.336 4.134 4.470 -0.000 0.000 0.242 202 S C 2.024 176.640 174.600 0.028 0.000 1.018 202 S CA 1.161 59.332 58.200 -0.047 0.000 0.988 202 S CB -0.507 62.668 63.200 -0.042 0.000 0.778 202 S HN 0.750 nan 8.310 nan 0.000 0.498 203 M N 1.345 120.959 119.600 0.022 0.000 2.267 203 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 203 M C 0.817 177.149 176.300 0.053 0.000 1.063 203 M CA 1.631 56.957 55.300 0.043 0.000 1.090 203 M CB -0.321 32.307 32.600 0.047 0.000 1.392 203 M HN 0.349 nan 8.290 nan 0.000 0.422 204 S N -0.783 114.942 115.700 0.042 0.000 2.593 204 S HA 0.045 4.515 4.470 -0.000 0.000 0.236 204 S C 0.770 175.410 174.600 0.067 0.000 0.991 204 S CA -0.556 57.674 58.200 0.050 0.000 0.963 204 S CB -0.194 63.027 63.200 0.036 0.000 0.865 204 S HN 0.591 nan 8.310 nan 0.000 0.488 205 Y N 3.207 123.492 120.300 -0.023 0.000 2.053 205 Y HA -0.202 4.348 4.550 -0.000 0.000 0.277 205 Y C 1.753 177.704 175.900 0.085 0.000 1.159 205 Y CA 1.575 59.674 58.100 -0.001 0.000 1.125 205 Y CB -0.464 37.965 38.460 -0.052 0.000 0.969 205 Y HN 0.181 nan 8.280 nan 0.000 0.492 206 L N -0.092 121.071 121.223 -0.101 0.000 2.081 206 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 206 L C 2.501 179.320 176.870 -0.086 0.000 1.080 206 L CA 1.960 56.727 54.840 -0.122 0.000 0.754 206 L CB -0.996 41.077 42.059 0.023 0.000 0.893 206 L HN 0.424 nan 8.230 nan 0.000 0.433 207 I N -1.165 119.387 120.570 -0.030 0.000 2.133 207 I HA -0.355 3.815 4.170 -0.000 0.000 0.238 207 I C 2.514 178.599 176.117 -0.052 0.000 1.074 207 I CA 1.285 62.580 61.300 -0.008 0.000 1.342 207 I CB -0.416 37.615 38.000 0.052 0.000 1.053 207 I HN 0.073 nan 8.210 nan 0.000 0.404 208 F N 1.047 120.875 119.950 -0.203 0.000 2.065 208 F HA -0.359 4.168 4.527 -0.000 0.000 0.298 208 F C 2.583 178.179 175.800 -0.341 0.000 1.112 208 F CA 1.946 59.782 58.000 -0.274 0.000 1.212 208 F CB -0.764 38.067 39.000 -0.282 0.000 0.975 208 F HN 0.084 nan 8.300 nan 0.000 0.476 209 Y N 1.455 121.456 120.300 -0.499 0.000 2.128 209 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 209 Y C 2.309 177.964 175.900 -0.408 0.000 1.154 209 Y CA 2.301 60.055 58.100 -0.577 0.000 1.149 209 Y CB -0.966 37.040 38.460 -0.757 0.000 0.976 209 Y HN 0.073 nan 8.280 nan 0.000 0.505 210 N N 0.280 118.729 118.700 -0.419 0.000 2.309 210 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 210 N C 1.905 177.202 175.510 -0.354 0.000 1.018 210 N CA 1.278 54.086 53.050 -0.404 0.000 0.876 210 N CB -0.370 38.009 38.487 -0.180 0.000 0.972 210 N HN 0.428 nan 8.380 nan 0.000 0.434 211 L N 0.751 121.762 121.223 -0.353 0.000 2.027 211 L HA -0.059 4.280 4.340 -0.000 0.000 0.206 211 L C 2.116 178.833 176.870 -0.255 0.000 1.074 211 L CA 1.043 55.706 54.840 -0.295 0.000 0.745 211 L CB -0.333 41.475 42.059 -0.419 0.000 0.898 211 L HN 0.183 nan 8.230 nan 0.000 0.433 212 I N -2.626 117.684 120.570 -0.433 0.000 3.783 212 I HA -0.058 4.112 4.170 -0.000 0.000 0.310 212 I C 2.385 178.361 176.117 -0.235 0.000 1.274 212 I CA 0.263 61.415 61.300 -0.246 0.000 1.294 212 I CB -0.337 37.389 38.000 -0.457 0.000 1.051 212 I HN 0.181 nan 8.210 nan 0.000 0.435 213 K N 2.333 122.423 120.400 -0.518 0.000 2.127 213 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 213 K C -0.806 175.558 176.600 -0.393 0.000 1.047 213 K CA 1.581 57.523 56.287 -0.574 0.000 0.927 213 K CB -2.007 29.941 32.500 -0.920 0.000 0.716 213 K HN 0.303 nan 8.250 nan 0.000 0.450 214 P HA -0.105 nan 4.420 nan 0.000 0.228 214 P C 0.091 176.965 177.300 -0.711 0.000 1.151 214 P CA 0.986 63.695 63.100 -0.651 0.000 0.770 214 P CB -0.029 31.136 31.700 -0.891 0.000 0.786 215 Y N -2.158 118.087 120.300 -0.092 0.000 2.430 215 Y HA 0.195 4.745 4.550 -0.000 0.000 0.254 215 Y C 0.913 176.739 175.900 -0.124 0.000 1.088 215 Y CA -0.966 57.115 58.100 -0.032 0.000 1.267 215 Y CB -0.679 37.819 38.460 0.064 0.000 1.204 215 Y HN -0.220 nan 8.280 nan 0.000 0.515 216 L N 1.732 122.933 121.223 -0.036 0.000 2.439 216 L HA 0.323 4.663 4.340 -0.000 0.000 0.269 216 L C 0.045 176.841 176.870 -0.123 0.000 1.179 216 L CA -1.534 53.251 54.840 -0.092 0.000 0.828 216 L CB -0.300 41.730 42.059 -0.047 0.000 1.106 216 L HN 0.150 nan 8.230 nan 0.000 0.467 217 I N -1.739 118.733 120.570 -0.164 0.000 2.676 217 I HA 0.500 4.670 4.170 -0.000 0.000 0.309 217 I C -1.853 174.221 176.117 -0.072 0.000 0.990 217 I CA -2.158 59.046 61.300 -0.160 0.000 1.168 217 I CB 1.096 38.945 38.000 -0.252 0.000 1.343 217 I HN 0.329 nan 8.210 nan 0.000 0.482 218 P HA -0.250 nan 4.420 nan 0.000 0.216 218 P C 0.872 178.189 177.300 0.029 0.000 1.167 218 P CA 1.669 64.767 63.100 -0.002 0.000 0.914 218 P CB -0.112 31.584 31.700 -0.008 0.000 0.793 219 Q N -1.627 118.181 119.800 0.013 0.000 2.408 219 Q HA 0.020 4.360 4.340 -0.000 0.000 0.214 219 Q C 1.076 177.151 176.000 0.125 0.000 0.957 219 Q CA 0.828 56.658 55.803 0.045 0.000 0.965 219 Q CB -0.500 28.239 28.738 0.000 0.000 0.991 219 Q HN 0.294 nan 8.270 nan 0.000 0.505 220 M N -1.069 118.595 119.600 0.106 0.000 2.163 220 M HA 0.262 4.742 4.480 -0.000 0.000 0.356 220 M C 1.059 177.357 176.300 -0.003 0.000 0.863 220 M CA 0.232 55.558 55.300 0.042 0.000 1.113 220 M CB 0.571 33.077 32.600 -0.156 0.000 2.038 220 M HN 0.129 nan 8.290 nan 0.000 0.691 221 M N -0.192 119.461 119.600 0.087 0.000 2.446 221 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 221 M C 1.420 177.764 176.300 0.073 0.000 1.066 221 M CA 1.533 56.886 55.300 0.088 0.000 1.087 221 M CB -0.435 32.222 32.600 0.094 0.000 1.406 221 M HN 0.492 nan 8.290 nan 0.000 0.459 222 Y N -2.007 118.320 120.300 0.044 0.000 2.571 222 Y HA 0.050 4.600 4.550 -0.000 0.000 0.294 222 Y C 1.569 177.513 175.900 0.073 0.000 1.141 222 Y CA 0.820 58.946 58.100 0.043 0.000 1.308 222 Y CB -0.770 37.703 38.460 0.022 0.000 1.002 222 Y HN 0.069 nan 8.280 nan 0.000 0.551 223 K N 0.782 120.752 120.400 -0.716 0.000 2.366 223 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 223 K C 0.138 176.739 176.600 0.002 0.000 1.044 223 K CA 0.163 56.158 56.287 -0.486 0.000 0.973 223 K CB 0.078 32.248 32.500 -0.550 0.000 0.767 223 K HN 0.305 nan 8.250 nan 0.000 0.475 224 L N 1.846 123.115 121.223 0.077 0.000 2.375 224 L HA 0.230 4.570 4.340 -0.000 0.000 0.271 224 L C -2.056 174.792 176.870 -0.036 0.000 1.107 224 L CA -2.301 52.611 54.840 0.120 0.000 0.806 224 L CB 0.561 42.721 42.059 0.168 0.000 1.146 224 L HN -0.142 nan 8.230 nan 0.000 0.447 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 62.938 63.100 -0.271 0.000 0.800 225 P CB 0.000 31.409 31.700 -0.484 0.000 0.726