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 3ocw_1_A DATA FIRST_RESID 9 DATA SEQUENCE EEHANMQLQQ QAVLGLNWMQ DSGEYKALAY QAYNAAKVAF DHAKVAKGKK DATA SEQUENCE KAVVADLNET MLDNSPYAGW QVQNNKPFDG KDWTRWVDAR QSRAVPGAVE DATA SEQUENCE FNNYVNSHNG KVFYVTNRKD STEKSGTIDD MKRLGFNGVE ESAFYLKKDK DATA SEQUENCE SAKAARFAEI EKQGYEIVLY VGDNLDDFGN TVYGKLNADR RAFVDQNQGK DATA SEQUENCE FGKTFIMLPN ANYGGWEGGL AEGYFKKDTQ GQIKARLDAV QAWDGKL 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.588 176.600 -0.019 0.000 1.382 9 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 9 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 10 E N 1.428 121.615 120.200 -0.022 0.000 2.152 10 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 10 E C 1.760 178.343 176.600 -0.028 0.000 0.983 10 E CA 2.261 58.644 56.400 -0.029 0.000 0.818 10 E CB -1.148 28.534 29.700 -0.031 0.000 0.758 10 E HN 0.787 nan 8.360 nan 0.000 0.467 11 H N -0.438 118.619 119.070 -0.022 0.000 2.353 11 H HA 0.393 4.949 4.556 -0.001 0.000 0.300 11 H C 2.674 177.991 175.328 -0.018 0.000 1.090 11 H CA 2.660 58.696 56.048 -0.020 0.000 1.327 11 H CB -0.619 29.133 29.762 -0.016 0.000 1.383 11 H HN 0.695 nan 8.280 nan 0.000 0.508 12 A N 0.851 123.661 122.820 -0.017 0.000 1.898 12 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 12 A C 2.266 179.841 177.584 -0.014 0.000 1.181 12 A CA 1.530 53.559 52.037 -0.014 0.000 0.620 12 A CB -0.702 18.288 19.000 -0.015 0.000 0.819 12 A HN 0.771 nan 8.150 nan 0.000 0.442 13 N N -0.714 117.974 118.700 -0.020 0.000 2.149 13 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 13 N C 1.889 177.380 175.510 -0.031 0.000 1.019 13 N CA 1.534 54.569 53.050 -0.025 0.000 0.857 13 N CB -0.207 38.257 38.487 -0.037 0.000 0.997 13 N HN 0.474 nan 8.380 nan 0.000 0.426 14 M N 1.217 120.796 119.600 -0.035 0.000 2.099 14 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 14 M C 2.152 178.440 176.300 -0.020 0.000 1.067 14 M CA 1.658 56.935 55.300 -0.037 0.000 1.124 14 M CB -0.485 32.093 32.600 -0.037 0.000 1.353 14 M HN 0.195 nan 8.290 nan 0.000 0.410 15 Q N -0.019 119.775 119.800 -0.011 0.000 2.084 15 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 15 Q C 2.122 178.130 176.000 0.013 0.000 0.978 15 Q CA 1.690 57.493 55.803 0.001 0.000 0.844 15 Q CB -0.226 28.513 28.738 0.002 0.000 0.898 15 Q HN 0.516 nan 8.270 nan 0.000 0.426 16 L N 0.705 121.936 121.223 0.014 0.000 2.012 16 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 16 L C 2.215 179.111 176.870 0.042 0.000 1.073 16 L CA 1.765 56.626 54.840 0.035 0.000 0.748 16 L CB -0.265 41.815 42.059 0.033 0.000 0.891 16 L HN 0.235 nan 8.230 nan 0.000 0.431 17 Q N -0.934 118.877 119.800 0.018 0.000 2.245 17 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 17 Q C 2.187 178.196 176.000 0.014 0.000 0.955 17 Q CA 0.761 56.572 55.803 0.012 0.000 0.870 17 Q CB -0.258 28.460 28.738 -0.033 0.000 0.945 17 Q HN 0.579 nan 8.270 nan 0.000 0.461 18 Q N 0.679 120.484 119.800 0.008 0.000 2.226 18 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 18 Q C 1.732 177.751 176.000 0.031 0.000 0.975 18 Q CA 1.023 56.833 55.803 0.012 0.000 0.866 18 Q CB -0.016 28.725 28.738 0.005 0.000 0.915 18 Q HN 0.555 nan 8.270 nan 0.000 0.440 19 Q N -0.685 119.142 119.800 0.045 0.000 2.437 19 Q HA -0.007 4.332 4.340 -0.001 0.000 0.210 19 Q C 1.404 177.453 176.000 0.083 0.000 0.972 19 Q CA 0.933 56.773 55.803 0.062 0.000 0.903 19 Q CB 0.106 28.889 28.738 0.075 0.000 0.967 19 Q HN 0.287 nan 8.270 nan 0.000 0.486 20 A N -0.345 122.527 122.820 0.085 0.000 2.267 20 A HA 0.078 4.397 4.320 -0.001 0.000 0.213 20 A C 1.978 179.616 177.584 0.091 0.000 1.192 20 A CA 0.003 52.107 52.037 0.110 0.000 0.851 20 A CB 0.198 19.270 19.000 0.121 0.000 0.881 20 A HN 0.142 nan 8.150 nan 0.000 0.494 21 V N -0.287 119.666 119.914 0.064 0.000 2.261 21 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 21 V C 2.429 178.564 176.094 0.068 0.000 1.047 21 V CA 2.041 64.373 62.300 0.054 0.000 1.015 21 V CB -0.607 31.236 31.823 0.034 0.000 0.642 21 V HN 0.576 nan 8.190 nan 0.000 0.446 22 L N 1.114 122.376 121.223 0.065 0.000 2.046 22 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 22 L C 2.363 179.302 176.870 0.116 0.000 1.077 22 L CA 2.355 57.238 54.840 0.071 0.000 0.747 22 L CB -1.324 40.757 42.059 0.037 0.000 0.896 22 L HN 0.310 nan 8.230 nan 0.000 0.432 23 G N -1.043 107.828 108.800 0.119 0.000 2.422 23 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 23 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 23 G C 1.565 176.612 174.900 0.245 0.000 1.140 23 G CA 0.822 46.040 45.100 0.195 0.000 0.775 23 G HN 0.379 nan 8.290 nan 0.000 0.545 24 L N 1.080 122.397 121.223 0.157 0.000 2.027 24 L HA 0.067 4.407 4.340 -0.001 0.000 0.206 24 L C 2.304 179.222 176.870 0.080 0.000 1.074 24 L CA 1.938 56.840 54.840 0.105 0.000 0.745 24 L CB -0.939 41.167 42.059 0.078 0.000 0.898 24 L HN 0.275 nan 8.230 nan 0.000 0.433 25 N N -1.609 117.151 118.700 0.101 0.000 2.094 25 N HA -0.294 4.446 4.740 -0.001 0.000 0.191 25 N C 1.568 177.156 175.510 0.130 0.000 1.023 25 N CA 1.660 54.765 53.050 0.093 0.000 0.857 25 N CB -0.462 38.085 38.487 0.100 0.000 1.013 25 N HN 0.532 nan 8.380 nan 0.000 0.426 26 W N 1.771 123.067 121.300 -0.007 0.000 2.355 26 W HA -0.048 4.611 4.660 -0.001 0.000 0.309 26 W C 2.036 178.537 176.519 -0.030 0.000 1.206 26 W CA 1.245 58.593 57.345 0.005 0.000 1.284 26 W CB -0.272 29.199 29.460 0.018 0.000 1.145 26 W HN -0.021 nan 8.180 nan 0.000 0.502 27 M N 0.041 119.532 119.600 -0.180 0.000 2.159 27 M HA -0.240 4.239 4.480 -0.001 0.000 0.263 27 M C 2.149 178.071 176.300 -0.629 0.000 1.063 27 M CA 1.815 56.694 55.300 -0.702 0.000 1.110 27 M CB -0.627 31.687 32.600 -0.477 0.000 1.374 27 M HN 0.130 nan 8.290 nan 0.000 0.411 28 Q N -0.547 119.089 119.800 -0.274 0.000 2.163 28 Q HA -0.090 4.250 4.340 -0.001 0.000 0.198 28 Q C 1.143 177.076 176.000 -0.112 0.000 0.954 28 Q CA 0.851 56.551 55.803 -0.172 0.000 0.851 28 Q CB 0.259 28.956 28.738 -0.069 0.000 0.928 28 Q HN 0.499 nan 8.270 nan 0.000 0.459 29 D N 0.114 120.465 120.400 -0.081 0.000 2.455 29 D HA 0.018 4.658 4.640 -0.001 0.000 0.228 29 D C 0.390 176.679 176.300 -0.017 0.000 1.070 29 D CA 0.220 54.206 54.000 -0.024 0.000 0.881 29 D CB 0.611 41.420 40.800 0.014 0.000 1.087 29 D HN 0.089 nan 8.370 nan 0.000 0.498 30 S N -0.369 115.301 115.700 -0.050 0.000 2.564 30 S HA 0.304 4.774 4.470 -0.001 0.000 0.278 30 S C 1.417 176.005 174.600 -0.020 0.000 1.333 30 S CA -0.002 58.190 58.200 -0.013 0.000 1.048 30 S CB 1.767 64.968 63.200 0.002 0.000 0.900 30 S HN 0.087 nan 8.310 nan 0.000 0.505 31 G N 1.624 110.440 108.800 0.025 0.000 2.422 31 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.218 31 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.218 31 G C 1.082 175.989 174.900 0.012 0.000 1.140 31 G CA 0.503 45.620 45.100 0.027 0.000 0.775 31 G HN 0.763 nan 8.290 nan 0.000 0.545 32 E N -0.372 119.856 120.200 0.046 0.000 2.085 32 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 32 E C 1.929 178.500 176.600 -0.048 0.000 0.994 32 E CA 1.025 57.480 56.400 0.091 0.000 0.801 32 E CB -0.443 29.444 29.700 0.312 0.000 0.743 32 E HN 0.591 nan 8.360 nan 0.000 0.453 33 Y N 1.657 121.704 120.300 -0.422 0.000 2.128 33 Y HA -0.245 4.306 4.550 0.000 0.000 0.284 33 Y C 1.690 177.381 175.900 -0.349 0.000 1.154 33 Y CA 1.748 59.469 58.100 -0.632 0.000 1.149 33 Y CB 0.067 37.957 38.460 -0.950 0.000 0.976 33 Y HN -0.118 nan 8.280 nan 0.000 0.505 34 K N 0.063 120.302 120.400 -0.269 0.000 2.063 34 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 34 K C 2.348 178.664 176.600 -0.474 0.000 1.048 34 K CA 1.181 57.220 56.287 -0.414 0.000 0.928 34 K CB -0.454 31.897 32.500 -0.249 0.000 0.713 34 K HN 0.445 nan 8.250 nan 0.000 0.442 35 A N 1.473 124.179 122.820 -0.190 0.000 1.933 35 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 35 A C 2.146 179.687 177.584 -0.071 0.000 1.175 35 A CA 1.224 53.250 52.037 -0.020 0.000 0.628 35 A CB -0.567 18.457 19.000 0.040 0.000 0.814 35 A HN 0.156 nan 8.150 nan 0.000 0.444 36 L N -0.883 120.231 121.223 -0.181 0.000 2.093 36 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 36 L C 3.068 179.791 176.870 -0.245 0.000 1.085 36 L CA 0.940 55.674 54.840 -0.177 0.000 0.755 36 L CB -0.461 41.493 42.059 -0.176 0.000 0.904 36 L HN 0.433 nan 8.230 nan 0.000 0.435 37 A N -0.643 121.922 122.820 -0.426 0.000 1.877 37 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 37 A C 2.072 179.634 177.584 -0.036 0.000 1.186 37 A CA 1.450 53.300 52.037 -0.312 0.000 0.620 37 A CB -0.831 17.902 19.000 -0.446 0.000 0.822 37 A HN 0.321 nan 8.150 nan 0.000 0.443 38 Y N -0.013 120.275 120.300 -0.019 0.000 2.165 38 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 38 Y C 2.665 178.564 175.900 -0.003 0.000 1.155 38 Y CA 1.221 59.338 58.100 0.027 0.000 1.164 38 Y CB -1.084 37.377 38.460 0.001 0.000 0.978 38 Y HN 0.574 nan 8.280 nan 0.000 0.513 39 Q N 0.010 119.879 119.800 0.115 0.000 2.061 39 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 39 Q C 2.394 178.379 176.000 -0.025 0.000 0.984 39 Q CA 2.032 57.856 55.803 0.035 0.000 0.846 39 Q CB -0.302 28.440 28.738 0.007 0.000 0.902 39 Q HN 0.424 nan 8.270 nan 0.000 0.421 40 A N -0.281 122.477 122.820 -0.102 0.000 1.877 40 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 40 A C 1.759 179.148 177.584 -0.326 0.000 1.186 40 A CA 1.537 53.430 52.037 -0.240 0.000 0.620 40 A CB -1.031 17.738 19.000 -0.385 0.000 0.822 40 A HN 0.596 nan 8.150 nan 0.000 0.443 41 Y N 0.596 120.838 120.300 -0.096 0.000 2.373 41 Y HA -0.101 4.448 4.550 -0.001 0.000 0.293 41 Y C 2.392 178.213 175.900 -0.132 0.000 1.129 41 Y CA 1.112 59.098 58.100 -0.190 0.000 1.226 41 Y CB -0.327 38.098 38.460 -0.058 0.000 1.000 41 Y HN 0.318 nan 8.280 nan 0.000 0.549 42 N N 0.046 118.789 118.700 0.072 0.000 2.120 42 N HA -0.153 4.587 4.740 -0.001 0.000 0.188 42 N C 2.065 177.569 175.510 -0.010 0.000 1.024 42 N CA 1.409 54.473 53.050 0.024 0.000 0.852 42 N CB -0.683 37.814 38.487 0.017 0.000 1.003 42 N HN 0.353 nan 8.380 nan 0.000 0.424 43 A N 0.991 123.791 122.820 -0.032 0.000 1.902 43 A HA 0.033 4.353 4.320 -0.001 0.000 0.217 43 A C 2.365 179.931 177.584 -0.030 0.000 1.181 43 A CA 1.922 53.942 52.037 -0.028 0.000 0.623 43 A CB -0.890 18.091 19.000 -0.032 0.000 0.818 43 A HN 0.311 nan 8.150 nan 0.000 0.443 44 A N -0.129 122.615 122.820 -0.126 0.000 1.908 44 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 44 A C 2.144 179.822 177.584 0.157 0.000 1.181 44 A CA 2.130 54.065 52.037 -0.170 0.000 0.627 44 A CB -0.498 18.019 19.000 -0.805 0.000 0.818 44 A HN 0.573 nan 8.150 nan 0.000 0.445 45 K N -0.338 120.174 120.400 0.187 0.000 2.057 45 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 45 K C 1.842 178.549 176.600 0.179 0.000 1.049 45 K CA 1.659 58.127 56.287 0.302 0.000 0.931 45 K CB -0.298 32.230 32.500 0.048 0.000 0.714 45 K HN 0.238 nan 8.250 nan 0.000 0.440 46 V N 1.338 121.279 119.914 0.045 0.000 2.287 46 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 46 V C 2.466 178.537 176.094 -0.039 0.000 1.053 46 V CA 2.058 64.314 62.300 -0.073 0.000 1.027 46 V CB -0.776 31.014 31.823 -0.054 0.000 0.646 46 V HN 0.517 nan 8.190 nan 0.000 0.447 47 A N -0.520 122.362 122.820 0.102 0.000 1.902 47 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 47 A C 2.124 179.828 177.584 0.201 0.000 1.181 47 A CA 2.126 54.256 52.037 0.154 0.000 0.623 47 A CB -0.747 18.334 19.000 0.134 0.000 0.818 47 A HN 0.538 nan 8.150 nan 0.000 0.443 48 F N 1.255 121.304 119.950 0.165 0.000 2.102 48 F HA -0.193 4.335 4.527 0.002 0.000 0.298 48 F C 1.769 177.650 175.800 0.135 0.000 1.105 48 F CA 2.177 60.291 58.000 0.190 0.000 1.239 48 F CB -0.220 38.961 39.000 0.301 0.000 0.991 48 F HN 0.232 nan 8.300 nan 0.000 0.474 49 D N -0.960 119.515 120.400 0.125 0.000 2.178 49 D HA -0.176 4.464 4.640 -0.001 0.000 0.201 49 D C 2.115 178.368 176.300 -0.078 0.000 0.980 49 D CA 1.317 55.304 54.000 -0.022 0.000 0.842 49 D CB -0.488 40.310 40.800 -0.002 0.000 0.948 49 D HN 0.398 nan 8.370 nan 0.000 0.472 50 H N 0.260 119.316 119.070 -0.024 0.000 2.502 50 H HA 0.255 4.810 4.556 -0.003 0.000 0.283 50 H C 0.585 175.865 175.328 -0.079 0.000 1.015 50 H CA 0.297 56.322 56.048 -0.039 0.000 1.298 50 H CB -0.369 29.384 29.762 -0.015 0.000 1.411 50 H HN -0.007 nan 8.280 nan 0.000 0.556 51 A N 1.449 124.267 122.820 -0.004 0.000 2.511 51 A HA 0.256 4.576 4.320 -0.001 0.000 0.242 51 A C 0.312 177.843 177.584 -0.088 0.000 1.069 51 A CA -0.050 51.952 52.037 -0.057 0.000 0.763 51 A CB 0.155 19.097 19.000 -0.097 0.000 1.001 51 A HN 0.146 nan 8.150 nan 0.000 0.498 52 K N 1.042 121.410 120.400 -0.053 0.000 2.324 52 K HA 0.638 4.958 4.320 -0.001 0.000 0.253 52 K C -0.220 176.358 176.600 -0.037 0.000 0.932 52 K CA -0.146 56.111 56.287 -0.050 0.000 0.799 52 K CB 1.585 34.063 32.500 -0.036 0.000 1.154 52 K HN 1.315 nan 8.250 nan 0.000 0.425 53 V N -1.041 118.853 119.914 -0.033 0.000 3.103 53 V HA 0.928 5.048 4.120 -0.001 0.000 0.318 53 V C 0.334 176.420 176.094 -0.015 0.000 1.114 53 V CA -1.254 61.036 62.300 -0.016 0.000 1.020 53 V CB 1.553 33.373 31.823 -0.005 0.000 1.085 53 V HN 1.007 nan 8.190 nan 0.000 0.446 54 A N 0.984 123.799 122.820 -0.008 0.000 2.466 54 A HA 0.567 4.887 4.320 -0.001 0.000 0.238 54 A C 0.825 178.401 177.584 -0.014 0.000 1.074 54 A CA 0.395 52.427 52.037 -0.009 0.000 0.774 54 A CB -0.414 18.584 19.000 -0.003 0.000 1.015 54 A HN 1.956 nan 8.150 nan 0.000 0.498 55 K N 0.510 120.901 120.400 -0.014 0.000 2.524 55 K HA 0.443 4.763 4.320 -0.001 0.000 0.279 55 K C 1.552 178.140 176.600 -0.020 0.000 0.993 55 K CA 0.777 57.053 56.287 -0.017 0.000 1.030 55 K CB -0.778 31.713 32.500 -0.014 0.000 0.891 55 K HN 2.628 nan 8.250 nan 0.000 0.488 56 G N 0.546 109.330 108.800 -0.027 0.000 2.225 56 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.254 56 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.254 56 G C 0.333 175.202 174.900 -0.052 0.000 0.988 56 G CA 0.438 45.516 45.100 -0.035 0.000 0.625 56 G HN 0.707 nan 8.290 nan 0.000 0.527 57 K N 0.722 121.095 120.400 -0.045 0.000 2.098 57 K HA 0.595 4.914 4.320 -0.001 0.000 0.261 57 K C 0.238 176.793 176.600 -0.074 0.000 0.987 57 K CA -0.366 55.886 56.287 -0.058 0.000 0.916 57 K CB 1.323 33.812 32.500 -0.018 0.000 1.039 57 K HN 0.282 nan 8.250 nan 0.000 0.455 58 K N 1.419 121.737 120.400 -0.137 0.000 2.138 58 K HA 0.263 4.583 4.320 -0.001 0.000 0.263 58 K C -0.350 176.323 176.600 0.122 0.000 0.965 58 K CA -0.532 55.697 56.287 -0.096 0.000 0.868 58 K CB 1.188 33.467 32.500 -0.368 0.000 1.083 58 K HN 0.194 nan 8.250 nan 0.000 0.443 59 K N 1.581 122.084 120.400 0.172 0.000 2.349 59 K HA 0.322 4.642 4.320 -0.001 0.000 0.288 59 K C -0.634 176.181 176.600 0.358 0.000 1.058 59 K CA -0.265 56.154 56.287 0.219 0.000 0.953 59 K CB 0.999 33.585 32.500 0.144 0.000 0.997 59 K HN 0.628 nan 8.250 nan 0.000 0.477 60 A N 2.805 125.811 122.820 0.309 0.000 2.355 60 A HA 0.593 4.912 4.320 -0.001 0.000 0.324 60 A C -0.880 176.769 177.584 0.108 0.000 1.117 60 A CA -0.736 51.422 52.037 0.203 0.000 0.785 60 A CB 1.322 20.437 19.000 0.191 0.000 1.254 60 A HN 0.438 nan 8.150 nan 0.000 0.453 61 V N 2.188 122.122 119.914 0.034 0.000 2.495 61 V HA 0.400 4.520 4.120 -0.001 0.000 0.298 61 V C -0.318 175.750 176.094 -0.043 0.000 1.031 61 V CA -0.525 61.791 62.300 0.025 0.000 0.871 61 V CB 1.627 33.501 31.823 0.085 0.000 0.988 61 V HN 0.659 nan 8.190 nan 0.000 0.432 62 V N 4.260 124.099 119.914 -0.127 0.000 2.407 62 V HA 0.794 4.914 4.120 -0.001 0.000 0.278 62 V C 0.378 176.535 176.094 0.106 0.000 1.037 62 V CA -0.211 62.041 62.300 -0.080 0.000 0.900 62 V CB 1.490 33.115 31.823 -0.329 0.000 0.983 62 V HN 1.005 nan 8.190 nan 0.000 0.459 63 A N 3.557 126.482 122.820 0.174 0.000 2.356 63 A HA 0.653 4.973 4.320 -0.001 0.000 0.310 63 A C -0.621 177.154 177.584 0.318 0.000 1.075 63 A CA -0.657 51.554 52.037 0.290 0.000 0.746 63 A CB 1.332 20.546 19.000 0.356 0.000 1.221 63 A HN 0.840 nan 8.150 nan 0.000 0.443 64 D N 1.415 121.994 120.400 0.298 0.000 2.360 64 D HA 0.374 5.013 4.640 -0.001 0.000 0.242 64 D C 0.830 177.294 176.300 0.275 0.000 1.184 64 D CA -0.111 54.048 54.000 0.266 0.000 0.930 64 D CB 0.542 41.460 40.800 0.195 0.000 1.161 64 D HN 0.340 nan 8.370 nan 0.000 0.447 65 L N 0.967 122.338 121.223 0.247 0.000 2.416 65 L HA 0.165 4.505 4.340 -0.001 0.000 0.188 65 L C 0.600 177.617 176.870 0.245 0.000 1.145 65 L CA -0.244 54.724 54.840 0.214 0.000 0.826 65 L CB -0.508 41.658 42.059 0.178 0.000 1.064 65 L HN 0.375 nan 8.230 nan 0.000 0.490 66 N N 1.945 120.808 118.700 0.271 0.000 2.434 66 N HA -0.020 4.719 4.740 -0.001 0.000 0.268 66 N C 0.029 175.724 175.510 0.308 0.000 1.256 66 N CA 0.529 53.780 53.050 0.336 0.000 0.914 66 N CB 0.801 39.503 38.487 0.359 0.000 1.088 66 N HN 0.162 nan 8.380 nan 0.000 0.478 67 E N -0.454 119.937 120.200 0.319 0.000 3.496 67 E HA -0.192 4.158 4.350 -0.001 0.000 0.300 67 E C 0.311 177.057 176.600 0.244 0.000 0.877 67 E CA 1.608 58.168 56.400 0.267 0.000 1.050 67 E CB -1.472 28.340 29.700 0.186 0.000 1.532 67 E HN 0.679 nan 8.360 nan 0.000 0.447 68 T N -2.145 112.569 114.554 0.267 0.000 3.221 68 T HA 0.296 4.645 4.350 -0.001 0.000 0.250 68 T C 1.518 176.454 174.700 0.395 0.000 0.988 68 T CA 0.708 62.980 62.100 0.288 0.000 1.163 68 T CB 0.105 69.129 68.868 0.260 0.000 1.098 68 T HN 0.058 nan 8.240 nan 0.000 0.422 69 M N 0.242 120.056 119.600 0.358 0.000 2.538 69 M HA 0.395 4.875 4.480 -0.001 0.000 0.259 69 M C -0.343 176.172 176.300 0.358 0.000 1.217 69 M CA 0.446 55.978 55.300 0.386 0.000 1.131 69 M CB 0.774 33.555 32.600 0.302 0.000 1.382 69 M HN 0.046 nan 8.290 nan 0.000 0.520 70 L N 1.139 122.531 121.223 0.282 0.000 2.317 70 L HA 0.341 4.680 4.340 -0.001 0.000 0.281 70 L C -0.721 176.337 176.870 0.314 0.000 1.024 70 L CA -0.735 54.273 54.840 0.280 0.000 0.810 70 L CB 1.363 43.556 42.059 0.225 0.000 1.240 70 L HN -0.052 nan 8.230 nan 0.000 0.427 71 D N 2.636 123.218 120.400 0.303 0.000 2.373 71 D HA 0.139 4.779 4.640 -0.001 0.000 0.227 71 D C -0.043 176.469 176.300 0.354 0.000 1.091 71 D CA -0.250 53.922 54.000 0.286 0.000 0.840 71 D CB 0.742 41.673 40.800 0.218 0.000 1.060 71 D HN 0.357 nan 8.370 nan 0.000 0.502 72 N N 2.288 121.221 118.700 0.387 0.000 2.273 72 N HA -0.049 4.690 4.740 -0.001 0.000 0.231 72 N C 1.305 176.886 175.510 0.118 0.000 1.134 72 N CA 0.030 53.325 53.050 0.409 0.000 0.856 72 N CB 0.660 39.511 38.487 0.606 0.000 1.068 72 N HN 0.452 nan 8.380 nan 0.000 0.510 73 S N 1.348 117.119 115.700 0.117 0.000 2.400 73 S HA -0.034 4.436 4.470 -0.001 0.000 0.232 73 S C -0.829 173.743 174.600 -0.048 0.000 1.025 73 S CA 0.714 58.941 58.200 0.044 0.000 0.993 73 S CB -1.039 62.166 63.200 0.008 0.000 0.808 73 S HN 0.114 nan 8.310 nan 0.000 0.478 74 P HA -0.058 nan 4.420 nan 0.000 0.220 74 P C 1.222 178.322 177.300 -0.333 0.000 1.148 74 P CA 0.840 63.843 63.100 -0.161 0.000 0.803 74 P CB -0.217 31.466 31.700 -0.028 0.000 0.782 75 Y N 1.048 120.835 120.300 -0.855 0.000 2.145 75 Y HA -0.159 4.390 4.550 -0.001 0.000 0.286 75 Y C 2.342 178.202 175.900 -0.067 0.000 1.145 75 Y CA 1.683 59.397 58.100 -0.643 0.000 1.148 75 Y CB -1.015 36.858 38.460 -0.978 0.000 0.981 75 Y HN -0.106 nan 8.280 nan 0.000 0.507 76 A N 0.371 123.120 122.820 -0.118 0.000 1.908 76 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 76 A C 2.492 180.031 177.584 -0.075 0.000 1.181 76 A CA 1.812 53.806 52.037 -0.071 0.000 0.627 76 A CB -1.768 17.283 19.000 0.085 0.000 0.818 76 A HN 0.620 nan 8.150 nan 0.000 0.445 77 G N -1.620 107.155 108.800 -0.042 0.000 2.440 77 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 77 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 77 G C 1.415 176.315 174.900 -0.000 0.000 1.154 77 G CA 1.117 46.210 45.100 -0.012 0.000 0.767 77 G HN 0.750 nan 8.290 nan 0.000 0.552 78 W N 1.244 122.420 121.300 -0.207 0.000 2.363 78 W HA -0.073 4.586 4.660 -0.001 0.000 0.296 78 W C 2.759 179.149 176.519 -0.216 0.000 1.212 78 W CA 1.610 58.843 57.345 -0.187 0.000 1.260 78 W CB -0.027 29.322 29.460 -0.186 0.000 1.131 78 W HN 0.281 nan 8.180 nan 0.000 0.530 79 Q N -0.182 119.505 119.800 -0.188 0.000 2.061 79 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 79 Q C 2.162 177.993 176.000 -0.282 0.000 0.984 79 Q CA 2.283 57.888 55.803 -0.331 0.000 0.846 79 Q CB -0.731 27.884 28.738 -0.206 0.000 0.902 79 Q HN 0.236 nan 8.270 nan 0.000 0.421 80 V N 1.169 120.981 119.914 -0.171 0.000 2.295 80 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 80 V C 2.135 178.133 176.094 -0.159 0.000 1.049 80 V CA 1.933 64.161 62.300 -0.120 0.000 1.024 80 V CB -0.520 31.268 31.823 -0.058 0.000 0.648 80 V HN 0.404 nan 8.190 nan 0.000 0.447 81 Q N -0.228 119.459 119.800 -0.188 0.000 2.224 81 Q HA -0.078 4.261 4.340 -0.001 0.000 0.203 81 Q C 1.258 177.099 176.000 -0.265 0.000 0.970 81 Q CA 0.990 56.684 55.803 -0.183 0.000 0.865 81 Q CB -0.086 28.570 28.738 -0.135 0.000 0.922 81 Q HN 0.648 nan 8.270 nan 0.000 0.445 82 N N 0.575 119.011 118.700 -0.440 0.000 2.204 82 N HA 0.042 4.781 4.740 -0.001 0.000 0.219 82 N C -0.667 174.617 175.510 -0.377 0.000 1.151 82 N CA 0.010 52.768 53.050 -0.487 0.000 0.867 82 N CB 0.680 38.646 38.487 -0.870 0.000 1.043 82 N HN 0.120 nan 8.380 nan 0.000 0.516 83 N N 1.398 119.930 118.700 -0.281 0.000 2.714 83 N HA -0.162 4.578 4.740 -0.001 0.000 0.252 83 N C -0.853 174.543 175.510 -0.191 0.000 1.014 83 N CA 0.960 53.899 53.050 -0.186 0.000 0.735 83 N CB -0.827 37.583 38.487 -0.128 0.000 0.924 83 N HN 0.266 nan 8.380 nan 0.000 0.540 84 K N 0.769 121.010 120.400 -0.264 0.000 2.316 84 K HA 0.355 4.674 4.320 -0.001 0.000 0.267 84 K C -2.130 174.440 176.600 -0.050 0.000 1.025 84 K CA -1.482 54.684 56.287 -0.201 0.000 0.896 84 K CB 1.952 34.198 32.500 -0.423 0.000 1.124 84 K HN 0.076 nan 8.250 nan 0.000 0.451 85 P HA 0.021 nan 4.420 nan 0.000 0.272 85 P C -0.044 177.369 177.300 0.189 0.000 1.240 85 P CA -0.483 62.679 63.100 0.102 0.000 0.791 85 P CB 0.455 32.204 31.700 0.082 0.000 0.978 86 F N 1.480 121.501 119.950 0.119 0.000 2.572 86 F HA 0.147 4.674 4.527 -0.000 0.000 0.370 86 F C 0.342 176.226 175.800 0.139 0.000 1.103 86 F CA 0.854 58.956 58.000 0.171 0.000 1.286 86 F CB 0.047 39.082 39.000 0.057 0.000 1.105 86 F HN 0.157 nan 8.300 nan 0.000 0.583 87 D N 4.038 124.011 120.400 -0.712 0.000 2.855 87 D HA 0.218 4.858 4.640 -0.001 0.000 0.241 87 D C 0.830 176.667 176.300 -0.771 0.000 1.277 87 D CA -0.056 53.640 54.000 -0.506 0.000 0.918 87 D CB 1.774 42.501 40.800 -0.122 0.000 1.462 87 D HN 0.717 nan 8.370 nan 0.000 0.559 88 G N 3.045 111.506 108.800 -0.565 0.000 2.462 88 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 88 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 88 G C 1.292 176.140 174.900 -0.088 0.000 1.121 88 G CA 0.730 45.674 45.100 -0.260 0.000 0.758 88 G HN 0.474 nan 8.290 nan 0.000 0.559 89 K N 0.178 120.521 120.400 -0.096 0.000 2.103 89 K HA -0.017 4.303 4.320 -0.001 0.000 0.204 89 K C 1.958 178.529 176.600 -0.050 0.000 1.052 89 K CA 1.072 57.333 56.287 -0.045 0.000 0.945 89 K CB -0.030 32.454 32.500 -0.027 0.000 0.722 89 K HN 0.141 nan 8.250 nan 0.000 0.443 90 D N 0.417 120.788 120.400 -0.049 0.000 2.117 90 D HA -0.197 4.442 4.640 -0.001 0.000 0.198 90 D C 1.519 177.764 176.300 -0.091 0.000 0.982 90 D CA 0.666 54.641 54.000 -0.040 0.000 0.828 90 D CB -0.225 40.647 40.800 0.120 0.000 0.967 90 D HN 0.347 nan 8.370 nan 0.000 0.464 91 W N 2.053 123.143 121.300 -0.351 0.000 2.335 91 W HA -0.232 4.428 4.660 -0.001 0.000 0.311 91 W C 1.675 178.100 176.519 -0.156 0.000 1.213 91 W CA 1.736 58.839 57.345 -0.402 0.000 1.274 91 W CB -0.340 28.908 29.460 -0.354 0.000 1.148 91 W HN -0.049 nan 8.180 nan 0.000 0.498 92 T N 1.218 115.701 114.554 -0.119 0.000 2.720 92 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 92 T C 1.825 176.368 174.700 -0.262 0.000 1.037 92 T CA 1.966 63.954 62.100 -0.187 0.000 1.144 92 T CB -0.375 68.455 68.868 -0.064 0.000 0.864 92 T HN 0.216 nan 8.240 nan 0.000 0.444 93 R N -0.044 120.333 120.500 -0.205 0.000 2.081 93 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 93 R C 2.423 178.572 176.300 -0.251 0.000 1.131 93 R CA 1.417 57.396 56.100 -0.201 0.000 0.960 93 R CB -0.415 29.790 30.300 -0.158 0.000 0.856 93 R HN 0.592 nan 8.270 nan 0.000 0.436 94 W N 1.557 122.569 121.300 -0.480 0.000 2.335 94 W HA -0.228 4.432 4.660 -0.001 0.000 0.311 94 W C 1.491 177.684 176.519 -0.543 0.000 1.213 94 W CA 1.408 58.440 57.345 -0.522 0.000 1.274 94 W CB -0.314 28.755 29.460 -0.651 0.000 1.148 94 W HN -0.122 nan 8.180 nan 0.000 0.498 95 V N 1.454 120.805 119.914 -0.939 0.000 2.332 95 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 95 V C 2.089 177.805 176.094 -0.629 0.000 1.055 95 V CA 2.604 64.370 62.300 -0.890 0.000 1.038 95 V CB -1.222 30.222 31.823 -0.632 0.000 0.651 95 V HN 0.078 nan 8.190 nan 0.000 0.450 96 D N -0.011 120.115 120.400 -0.457 0.000 2.264 96 D HA -0.076 4.564 4.640 -0.001 0.000 0.208 96 D C 2.012 178.114 176.300 -0.329 0.000 0.966 96 D CA 1.103 54.908 54.000 -0.324 0.000 0.864 96 D CB -0.065 40.594 40.800 -0.234 0.000 0.933 96 D HN 0.401 nan 8.370 nan 0.000 0.499 97 A N 0.148 122.719 122.820 -0.416 0.000 2.121 97 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 97 A C 0.971 178.320 177.584 -0.392 0.000 1.154 97 A CA 0.659 52.479 52.037 -0.361 0.000 0.679 97 A CB -0.362 18.436 19.000 -0.337 0.000 0.795 97 A HN 0.303 nan 8.150 nan 0.000 0.458 98 R N -1.514 118.685 120.500 -0.502 0.000 3.264 98 R HA -0.195 4.145 4.340 -0.001 0.000 0.251 98 R C -0.181 175.902 176.300 -0.361 0.000 0.971 98 R CA 1.037 56.898 56.100 -0.398 0.000 0.658 98 R CB -2.102 28.049 30.300 -0.248 0.000 1.095 98 R HN 0.766 nan 8.270 nan 0.000 0.443 99 Q N -0.953 118.511 119.800 -0.561 0.000 2.118 99 Q HA 0.185 4.525 4.340 -0.001 0.000 0.219 99 Q C -0.401 175.488 176.000 -0.185 0.000 0.794 99 Q CA -0.229 55.381 55.803 -0.321 0.000 1.035 99 Q CB 1.299 29.921 28.738 -0.193 0.000 1.177 99 Q HN 0.242 nan 8.270 nan 0.000 0.478 100 S N 1.436 116.967 115.700 -0.282 0.000 2.558 100 S HA 0.172 4.641 4.470 -0.001 0.000 0.288 100 S C 0.277 174.954 174.600 0.128 0.000 1.318 100 S CA 0.233 58.461 58.200 0.047 0.000 1.056 100 S CB 0.585 63.778 63.200 -0.012 0.000 0.853 100 S HN 0.244 nan 8.310 nan 0.000 0.505 101 R N 0.721 121.351 120.500 0.216 0.000 2.797 101 R HA 0.763 5.102 4.340 -0.001 0.000 0.251 101 R C -0.457 175.970 176.300 0.213 0.000 1.107 101 R CA -0.859 55.349 56.100 0.179 0.000 1.084 101 R CB 0.857 31.256 30.300 0.166 0.000 1.205 101 R HN 0.627 nan 8.270 nan 0.000 0.515 102 A N 0.775 123.707 122.820 0.186 0.000 2.312 102 A HA 0.453 4.773 4.320 -0.001 0.000 0.326 102 A C -0.262 177.437 177.584 0.191 0.000 1.172 102 A CA -0.671 51.501 52.037 0.225 0.000 0.821 102 A CB 0.968 20.036 19.000 0.114 0.000 1.166 102 A HN 0.388 nan 8.150 nan 0.000 0.493 103 V N 3.784 123.845 119.914 0.244 0.000 2.655 103 V HA 0.123 4.243 4.120 -0.001 0.000 0.300 103 V C -1.952 174.221 176.094 0.131 0.000 1.044 103 V CA -0.711 61.730 62.300 0.235 0.000 1.095 103 V CB 0.632 32.651 31.823 0.326 0.000 0.952 103 V HN 0.772 nan 8.190 nan 0.000 0.485 104 P HA 0.191 nan 4.420 nan 0.000 0.265 104 P C 0.948 178.278 177.300 0.051 0.000 1.193 104 P CA 1.456 64.526 63.100 -0.049 0.000 0.765 104 P CB 0.515 31.951 31.700 -0.439 0.000 0.823 105 G N 2.570 111.462 108.800 0.153 0.000 2.253 105 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.251 105 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.251 105 G C 1.193 175.852 174.900 -0.401 0.000 0.998 105 G CA 0.507 45.668 45.100 0.101 0.000 0.621 105 G HN 0.666 nan 8.290 nan 0.000 0.524 106 A N -0.012 122.494 122.820 -0.523 0.000 1.897 106 A HA 0.358 4.677 4.320 -0.001 0.000 0.215 106 A C 2.586 180.021 177.584 -0.248 0.000 1.181 106 A CA 2.614 54.241 52.037 -0.683 0.000 0.620 106 A CB -0.521 18.426 19.000 -0.089 0.000 0.821 106 A HN 1.072 nan 8.150 nan 0.000 0.443 107 V N 0.223 119.926 119.914 -0.353 0.000 2.295 107 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 107 V C 2.402 178.367 176.094 -0.215 0.000 1.049 107 V CA 2.308 64.288 62.300 -0.534 0.000 1.024 107 V CB -0.935 30.468 31.823 -0.699 0.000 0.648 107 V HN 0.631 nan 8.190 nan 0.000 0.447 108 E N -0.468 119.650 120.200 -0.138 0.000 2.058 108 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 108 E C 2.036 178.655 176.600 0.031 0.000 0.997 108 E CA 1.769 58.145 56.400 -0.041 0.000 0.801 108 E CB -0.275 29.413 29.700 -0.021 0.000 0.746 108 E HN 0.622 nan 8.360 nan 0.000 0.450 109 F N 2.195 122.077 119.950 -0.114 0.000 2.102 109 F HA -0.207 4.318 4.527 -0.002 0.000 0.298 109 F C 2.037 177.845 175.800 0.014 0.000 1.105 109 F CA 1.869 59.852 58.000 -0.029 0.000 1.239 109 F CB -0.436 38.561 39.000 -0.005 0.000 0.991 109 F HN -0.083 nan 8.300 nan 0.000 0.474 110 N N 0.421 119.083 118.700 -0.064 0.000 2.036 110 N HA -0.272 4.468 4.740 -0.001 0.000 0.195 110 N C 1.498 176.913 175.510 -0.159 0.000 1.037 110 N CA 2.209 55.209 53.050 -0.084 0.000 0.855 110 N CB -0.381 38.278 38.487 0.286 0.000 1.033 110 N HN 0.235 nan 8.380 nan 0.000 0.423 111 N N -0.985 117.674 118.700 -0.069 0.000 2.244 111 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 111 N C 1.301 176.776 175.510 -0.058 0.000 1.016 111 N CA 0.682 53.700 53.050 -0.052 0.000 0.866 111 N CB -0.565 37.908 38.487 -0.023 0.000 0.980 111 N HN 0.449 nan 8.380 nan 0.000 0.430 112 Y N 1.504 121.699 120.300 -0.175 0.000 2.145 112 Y HA -0.155 4.393 4.550 -0.003 0.000 0.286 112 Y C 2.146 177.913 175.900 -0.222 0.000 1.145 112 Y CA 1.207 59.225 58.100 -0.136 0.000 1.148 112 Y CB -0.444 37.889 38.460 -0.212 0.000 0.981 112 Y HN -0.188 nan 8.280 nan 0.000 0.507 113 V N 1.245 120.799 119.914 -0.600 0.000 2.282 113 V HA -0.368 3.752 4.120 -0.001 0.000 0.249 113 V C 1.976 177.766 176.094 -0.508 0.000 1.057 113 V CA 2.333 64.053 62.300 -0.966 0.000 1.032 113 V CB -0.760 30.368 31.823 -1.158 0.000 0.645 113 V HN 0.482 nan 8.190 nan 0.000 0.447 114 N N 0.422 118.912 118.700 -0.349 0.000 2.459 114 N HA -0.079 4.661 4.740 -0.001 0.000 0.181 114 N C 1.783 177.185 175.510 -0.180 0.000 1.046 114 N CA 1.470 54.385 53.050 -0.225 0.000 0.904 114 N CB -0.124 38.258 38.487 -0.175 0.000 0.964 114 N HN 0.678 nan 8.380 nan 0.000 0.444 115 S N -1.505 114.073 115.700 -0.204 0.000 2.540 115 S HA 0.137 4.607 4.470 -0.001 0.000 0.218 115 S C 0.120 174.391 174.600 -0.549 0.000 0.977 115 S CA -0.231 57.800 58.200 -0.282 0.000 0.918 115 S CB -0.157 62.901 63.200 -0.237 0.000 0.806 115 S HN 0.227 nan 8.310 nan 0.000 0.496 116 H N 1.520 120.412 119.070 -0.296 0.000 2.551 116 H HA 0.468 5.023 4.556 -0.001 0.000 0.238 116 H C 0.101 175.453 175.328 0.040 0.000 1.345 116 H CA -0.569 55.362 56.048 -0.196 0.000 1.105 116 H CB -0.159 29.339 29.762 -0.440 0.000 1.805 116 H HN 0.281 nan 8.280 nan 0.000 0.553 117 N N -0.084 118.643 118.700 0.045 0.000 2.776 117 N HA -0.140 4.600 4.740 -0.001 0.000 0.250 117 N C -0.046 175.579 175.510 0.192 0.000 1.112 117 N CA 1.120 54.221 53.050 0.084 0.000 0.733 117 N CB -0.782 37.740 38.487 0.059 0.000 1.097 117 N HN 0.727 nan 8.380 nan 0.000 0.558 118 G N -0.746 108.187 108.800 0.221 0.000 2.816 118 G HA2 0.666 4.626 3.960 -0.001 0.000 0.288 118 G HA3 0.666 4.626 3.960 -0.001 0.000 0.288 118 G C -1.296 173.610 174.900 0.009 0.000 1.334 118 G CA -0.471 44.779 45.100 0.250 0.000 0.978 118 G HN 0.276 nan 8.290 nan 0.000 0.493 119 K N -0.135 120.229 120.400 -0.060 0.000 2.535 119 K HA 0.538 4.858 4.320 -0.001 0.000 0.250 119 K C -1.045 175.235 176.600 -0.532 0.000 0.948 119 K CA -0.540 55.534 56.287 -0.355 0.000 0.796 119 K CB 1.889 34.116 32.500 -0.453 0.000 1.216 119 K HN 0.331 nan 8.250 nan 0.000 0.432 120 V N 5.396 124.941 119.914 -0.615 0.000 2.461 120 V HA 0.467 4.587 4.120 -0.001 0.000 0.275 120 V C -0.462 175.001 176.094 -1.051 0.000 1.047 120 V CA -0.307 61.617 62.300 -0.627 0.000 0.955 120 V CB 0.176 31.715 31.823 -0.473 0.000 0.988 120 V HN 0.567 nan 8.190 nan 0.000 0.471 121 F N 3.714 123.321 119.950 -0.571 0.000 2.469 121 F HA 0.541 5.068 4.527 -0.001 0.000 0.332 121 F C -0.135 175.357 175.800 -0.512 0.000 1.103 121 F CA -0.796 56.868 58.000 -0.560 0.000 0.979 121 F CB 1.380 40.224 39.000 -0.260 0.000 1.137 121 F HN 0.389 nan 8.300 nan 0.000 0.463 122 Y N 2.502 122.844 120.300 0.070 0.000 2.454 122 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 122 Y C -0.268 175.778 175.900 0.244 0.000 0.970 122 Y CA -0.964 57.161 58.100 0.043 0.000 1.204 122 Y CB 0.641 38.954 38.460 -0.246 0.000 1.122 122 Y HN 0.154 nan 8.280 nan 0.000 0.514 123 V N 3.774 123.913 119.914 0.374 0.000 2.318 123 V HA 0.415 4.535 4.120 -0.001 0.000 0.271 123 V C 0.030 176.310 176.094 0.310 0.000 1.030 123 V CA -0.264 62.255 62.300 0.364 0.000 0.844 123 V CB 1.200 33.268 31.823 0.409 0.000 1.015 123 V HN 0.829 nan 8.190 nan 0.000 0.460 124 T N 2.825 117.547 114.554 0.281 0.000 2.916 124 T HA 0.366 4.716 4.350 -0.001 0.000 0.305 124 T C 0.186 174.993 174.700 0.178 0.000 1.119 124 T CA -0.623 61.619 62.100 0.236 0.000 1.008 124 T CB 1.708 70.744 68.868 0.280 0.000 1.129 124 T HN 0.444 nan 8.240 nan 0.000 0.480 125 N N 2.169 120.949 118.700 0.134 0.000 2.268 125 N HA 0.186 4.926 4.740 -0.001 0.000 0.204 125 N C 0.384 175.962 175.510 0.114 0.000 1.124 125 N CA -0.092 53.012 53.050 0.090 0.000 0.838 125 N CB 0.098 38.605 38.487 0.033 0.000 0.994 125 N HN 0.470 nan 8.380 nan 0.000 0.489 126 R N 1.050 121.659 120.500 0.182 0.000 2.698 126 R HA 0.068 4.408 4.340 -0.001 0.000 0.266 126 R C 0.225 176.614 176.300 0.148 0.000 1.026 126 R CA 0.435 56.675 56.100 0.232 0.000 1.102 126 R CB 0.720 31.156 30.300 0.226 0.000 0.978 126 R HN -0.027 nan 8.270 nan 0.000 0.436 127 K N 1.754 122.232 120.400 0.130 0.000 2.297 127 K HA -0.036 4.284 4.320 -0.001 0.000 0.286 127 K C 0.471 177.090 176.600 0.033 0.000 1.053 127 K CA -0.136 56.196 56.287 0.075 0.000 0.940 127 K CB 1.056 33.597 32.500 0.068 0.000 1.019 127 K HN 0.519 nan 8.250 nan 0.000 0.475 128 D N 1.628 122.044 120.400 0.028 0.000 2.123 128 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 128 D C 1.634 177.919 176.300 -0.025 0.000 0.992 128 D CA 2.082 56.082 54.000 -0.001 0.000 0.833 128 D CB 0.333 41.140 40.800 0.011 0.000 0.954 128 D HN 0.535 nan 8.370 nan 0.000 0.455 129 S N -1.741 113.951 115.700 -0.014 0.000 2.395 129 S HA -0.103 4.366 4.470 -0.001 0.000 0.225 129 S C 2.023 176.601 174.600 -0.036 0.000 1.027 129 S CA 1.488 59.673 58.200 -0.024 0.000 0.965 129 S CB -0.522 62.670 63.200 -0.013 0.000 0.812 129 S HN 0.395 nan 8.310 nan 0.000 0.482 130 T N -1.701 112.835 114.554 -0.031 0.000 2.971 130 T HA 0.377 4.726 4.350 -0.001 0.000 0.252 130 T C 1.039 175.697 174.700 -0.071 0.000 1.022 130 T CA -0.094 61.979 62.100 -0.045 0.000 0.980 130 T CB 0.013 68.864 68.868 -0.029 0.000 1.044 130 T HN 0.425 nan 8.240 nan 0.000 0.501 131 E N 0.215 120.377 120.200 -0.064 0.000 2.601 131 E HA 0.272 4.621 4.350 -0.001 0.000 0.219 131 E C 1.673 178.194 176.600 -0.131 0.000 0.964 131 E CA -0.247 56.097 56.400 -0.093 0.000 1.050 131 E CB 0.525 30.212 29.700 -0.022 0.000 1.068 131 E HN 0.368 nan 8.360 nan 0.000 0.496 132 K N 0.859 121.176 120.400 -0.139 0.000 2.062 132 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 132 K C 1.828 178.277 176.600 -0.253 0.000 1.051 132 K CA 1.327 57.484 56.287 -0.216 0.000 0.941 132 K CB 0.126 32.509 32.500 -0.195 0.000 0.719 132 K HN -0.065 nan 8.250 nan 0.000 0.440 133 S N 0.296 115.881 115.700 -0.192 0.000 2.359 133 S HA -0.123 4.347 4.470 -0.001 0.000 0.224 133 S C 1.976 176.460 174.600 -0.194 0.000 1.035 133 S CA 1.428 59.520 58.200 -0.179 0.000 1.018 133 S CB -0.568 62.548 63.200 -0.139 0.000 0.876 133 S HN 0.633 nan 8.310 nan 0.000 0.448 134 G N 1.038 109.713 108.800 -0.207 0.000 2.408 134 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 134 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 134 G C 1.446 176.203 174.900 -0.238 0.000 1.150 134 G CA 1.396 46.356 45.100 -0.234 0.000 0.776 134 G HN 0.484 nan 8.290 nan 0.000 0.542 135 T N 1.451 115.860 114.554 -0.242 0.000 2.674 135 T HA -0.073 4.277 4.350 -0.001 0.000 0.265 135 T C 2.380 176.935 174.700 -0.242 0.000 1.039 135 T CA 1.087 63.049 62.100 -0.230 0.000 1.150 135 T CB -0.178 68.548 68.868 -0.237 0.000 0.864 135 T HN 0.238 nan 8.240 nan 0.000 0.427 136 I N 0.955 121.332 120.570 -0.321 0.000 2.226 136 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 136 I C 2.453 178.498 176.117 -0.120 0.000 1.100 136 I CA 1.408 62.556 61.300 -0.253 0.000 1.374 136 I CB -0.384 37.432 38.000 -0.307 0.000 1.057 136 I HN 0.241 nan 8.210 nan 0.000 0.413 137 D N 0.989 121.311 120.400 -0.131 0.000 2.097 137 D HA -0.229 4.411 4.640 -0.001 0.000 0.195 137 D C 1.784 178.044 176.300 -0.066 0.000 0.989 137 D CA 1.498 55.443 54.000 -0.091 0.000 0.827 137 D CB 0.088 40.822 40.800 -0.111 0.000 0.966 137 D HN 0.167 nan 8.370 nan 0.000 0.456 138 D N -0.550 119.794 120.400 -0.093 0.000 2.104 138 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 138 D C 2.164 178.487 176.300 0.039 0.000 0.994 138 D CA 0.896 54.864 54.000 -0.054 0.000 0.830 138 D CB -0.227 40.513 40.800 -0.100 0.000 0.959 138 D HN 0.362 nan 8.370 nan 0.000 0.452 139 M N 0.187 119.804 119.600 0.029 0.000 2.159 139 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 139 M C 2.067 178.515 176.300 0.246 0.000 1.063 139 M CA 1.221 56.615 55.300 0.157 0.000 1.110 139 M CB -0.100 32.427 32.600 -0.121 0.000 1.374 139 M HN -0.076 nan 8.290 nan 0.000 0.411 140 K N 0.100 120.568 120.400 0.114 0.000 2.026 140 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 140 K C 2.088 178.734 176.600 0.077 0.000 1.048 140 K CA 1.439 57.783 56.287 0.095 0.000 0.929 140 K CB -0.301 32.226 32.500 0.044 0.000 0.713 140 K HN 0.293 nan 8.250 nan 0.000 0.439 141 R N 1.386 121.917 120.500 0.052 0.000 2.096 141 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 141 R C 1.940 178.265 176.300 0.041 0.000 1.127 141 R CA 1.241 57.359 56.100 0.030 0.000 0.968 141 R CB -0.278 30.027 30.300 0.007 0.000 0.861 141 R HN 0.137 nan 8.270 nan 0.000 0.440 142 L N -0.217 121.059 121.223 0.089 0.000 2.465 142 L HA 0.110 4.449 4.340 -0.001 0.000 0.224 142 L C 1.313 178.140 176.870 -0.071 0.000 1.145 142 L CA 0.870 55.745 54.840 0.057 0.000 0.834 142 L CB 0.047 42.221 42.059 0.191 0.000 0.944 142 L HN 0.719 nan 8.230 nan 0.000 0.451 143 G N -1.072 107.720 108.800 -0.014 0.000 2.163 143 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.213 143 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.213 143 G C 0.106 174.951 174.900 -0.092 0.000 0.991 143 G CA -0.682 44.374 45.100 -0.074 0.000 0.653 143 G HN 0.122 nan 8.290 nan 0.000 0.518 144 F N 1.889 121.842 119.950 0.004 0.000 2.538 144 F HA 0.372 4.898 4.527 -0.001 0.000 0.371 144 F C 1.001 176.811 175.800 0.018 0.000 1.087 144 F CA -0.359 57.646 58.000 0.009 0.000 1.250 144 F CB 0.472 39.469 39.000 -0.006 0.000 1.110 144 F HN -0.030 nan 8.300 nan 0.000 0.570 145 N N 1.265 120.070 118.700 0.174 0.000 2.493 145 N HA 0.399 5.139 4.740 -0.001 0.000 0.275 145 N C 0.729 176.313 175.510 0.123 0.000 1.186 145 N CA 0.340 53.454 53.050 0.106 0.000 0.978 145 N CB 1.340 39.848 38.487 0.035 0.000 1.184 145 N HN 0.790 nan 8.380 nan 0.000 0.487 146 G N -0.701 108.146 108.800 0.079 0.000 2.182 146 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.248 146 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.248 146 G C 0.241 175.216 174.900 0.124 0.000 1.042 146 G CA 0.410 45.539 45.100 0.049 0.000 0.775 146 G HN 0.659 nan 8.290 nan 0.000 0.501 147 V N -1.523 118.502 119.914 0.185 0.000 3.063 147 V HA 0.484 4.604 4.120 -0.001 0.000 0.379 147 V C 1.025 177.343 176.094 0.373 0.000 1.310 147 V CA -0.092 62.402 62.300 0.323 0.000 1.333 147 V CB -0.004 31.996 31.823 0.294 0.000 1.331 147 V HN 0.616 nan 8.190 nan 0.000 0.527 148 E N 0.171 120.514 120.200 0.238 0.000 2.408 148 E HA 0.053 4.402 4.350 -0.001 0.000 0.259 148 E C 0.384 177.171 176.600 0.310 0.000 1.110 148 E CA -0.051 56.468 56.400 0.198 0.000 0.929 148 E CB 1.147 30.917 29.700 0.116 0.000 0.971 148 E HN 0.547 nan 8.360 nan 0.000 0.438 149 E N 0.802 121.126 120.200 0.207 0.000 2.209 149 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 149 E C 1.801 178.548 176.600 0.244 0.000 0.993 149 E CA 1.637 58.165 56.400 0.213 0.000 0.819 149 E CB -0.033 29.702 29.700 0.058 0.000 0.745 149 E HN 0.712 nan 8.360 nan 0.000 0.477 150 S N 0.235 116.036 115.700 0.167 0.000 2.515 150 S HA 0.027 4.497 4.470 -0.001 0.000 0.231 150 S C 1.933 176.638 174.600 0.176 0.000 0.987 150 S CA 0.647 58.919 58.200 0.120 0.000 0.936 150 S CB 0.209 63.480 63.200 0.118 0.000 0.766 150 S HN 0.247 nan 8.310 nan 0.000 0.528 151 A N 0.099 123.027 122.820 0.179 0.000 2.169 151 A HA 0.439 4.759 4.320 -0.001 0.000 0.212 151 A C 0.262 177.890 177.584 0.074 0.000 1.153 151 A CA -0.117 51.943 52.037 0.040 0.000 0.756 151 A CB -0.364 18.491 19.000 -0.242 0.000 0.813 151 A HN 0.513 nan 8.150 nan 0.000 0.471 152 F N -1.205 118.857 119.950 0.187 0.000 2.420 152 F HA 0.469 4.996 4.527 0.000 0.000 0.342 152 F C -0.378 175.395 175.800 -0.044 0.000 1.113 152 F CA -0.403 57.718 58.000 0.202 0.000 1.059 152 F CB 1.073 40.154 39.000 0.135 0.000 1.128 152 F HN 0.097 nan 8.300 nan 0.000 0.475 153 Y N 4.224 124.718 120.300 0.323 0.000 2.836 153 Y HA 0.382 4.931 4.550 -0.000 0.000 0.359 153 Y C -0.421 175.598 175.900 0.198 0.000 1.060 153 Y CA -0.771 57.450 58.100 0.202 0.000 1.161 153 Y CB 0.264 38.800 38.460 0.126 0.000 1.225 153 Y HN 0.375 nan 8.280 nan 0.000 0.621 154 L N 1.592 122.973 121.223 0.263 0.000 2.472 154 L HA 0.187 4.526 4.340 -0.001 0.000 0.260 154 L C 0.514 177.465 176.870 0.135 0.000 1.209 154 L CA -0.286 54.672 54.840 0.196 0.000 0.817 154 L CB 0.487 42.623 42.059 0.127 0.000 1.106 154 L HN 0.344 nan 8.230 nan 0.000 0.479 155 K N 1.178 121.642 120.400 0.106 0.000 2.412 155 K HA 0.069 4.389 4.320 -0.001 0.000 0.281 155 K C 0.076 176.706 176.600 0.049 0.000 1.027 155 K CA 0.279 56.607 56.287 0.068 0.000 0.989 155 K CB 0.549 33.082 32.500 0.055 0.000 0.935 155 K HN 0.508 nan 8.250 nan 0.000 0.475 156 K N 2.608 123.029 120.400 0.035 0.000 2.386 156 K HA 0.045 4.365 4.320 -0.001 0.000 0.237 156 K C 1.714 178.322 176.600 0.012 0.000 1.122 156 K CA 0.928 57.229 56.287 0.023 0.000 0.838 156 K CB -0.070 32.444 32.500 0.023 0.000 1.364 156 K HN 0.717 nan 8.250 nan 0.000 0.440 157 D N 1.132 121.534 120.400 0.003 0.000 2.431 157 D HA 0.019 4.659 4.640 -0.001 0.000 0.235 157 D C 0.423 176.713 176.300 -0.016 0.000 0.980 157 D CA 0.244 54.241 54.000 -0.004 0.000 0.912 157 D CB 0.435 41.230 40.800 -0.007 0.000 1.056 157 D HN -0.084 nan 8.370 nan 0.000 0.494 158 K N 0.188 120.567 120.400 -0.036 0.000 2.221 158 K HA 0.580 4.899 4.320 -0.001 0.000 0.258 158 K C 0.761 177.307 176.600 -0.090 0.000 0.944 158 K CA -0.259 55.982 56.287 -0.077 0.000 0.823 158 K CB 1.532 33.961 32.500 -0.119 0.000 1.113 158 K HN 0.274 nan 8.250 nan 0.000 0.431 159 S N 0.672 116.315 115.700 -0.095 0.000 2.446 159 S HA 0.091 4.561 4.470 -0.001 0.000 0.225 159 S C 1.030 175.505 174.600 -0.207 0.000 1.016 159 S CA 0.463 58.626 58.200 -0.062 0.000 0.943 159 S CB 0.055 63.308 63.200 0.089 0.000 0.786 159 S HN 0.853 nan 8.310 nan 0.000 0.508 160 A N 1.545 124.036 122.820 -0.549 0.000 2.498 160 A HA 0.239 4.559 4.320 -0.001 0.000 0.239 160 A C 0.870 178.194 177.584 -0.434 0.000 1.068 160 A CA 0.067 51.663 52.037 -0.735 0.000 0.766 160 A CB 0.251 18.661 19.000 -0.983 0.000 1.003 160 A HN 0.360 nan 8.150 nan 0.000 0.497 161 K N 1.965 122.094 120.400 -0.453 0.000 2.354 161 K HA 0.148 4.467 4.320 -0.001 0.000 0.194 161 K C 1.939 177.926 176.600 -1.022 0.000 1.038 161 K CA 0.767 56.682 56.287 -0.620 0.000 1.052 161 K CB 0.233 32.388 32.500 -0.574 0.000 0.861 161 K HN 0.767 nan 8.250 nan 0.000 0.535 162 A N 1.720 124.091 122.820 -0.747 0.000 1.940 162 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 162 A C 2.345 179.735 177.584 -0.323 0.000 1.176 162 A CA 1.971 53.679 52.037 -0.549 0.000 0.631 162 A CB -0.551 18.332 19.000 -0.196 0.000 0.814 162 A HN 0.307 nan 8.150 nan 0.000 0.446 163 A N -0.366 122.292 122.820 -0.270 0.000 1.933 163 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 163 A C 2.239 179.740 177.584 -0.138 0.000 1.175 163 A CA 1.534 53.482 52.037 -0.148 0.000 0.628 163 A CB -0.416 18.512 19.000 -0.120 0.000 0.814 163 A HN 0.553 nan 8.150 nan 0.000 0.444 164 R N -1.479 118.892 120.500 -0.216 0.000 2.092 164 R HA -0.061 4.279 4.340 -0.001 0.000 0.231 164 R C 1.792 177.975 176.300 -0.195 0.000 1.119 164 R CA 1.381 57.358 56.100 -0.205 0.000 0.970 164 R CB -0.403 29.807 30.300 -0.149 0.000 0.864 164 R HN 0.523 nan 8.270 nan 0.000 0.440 165 F N 0.698 120.559 119.950 -0.148 0.000 2.126 165 F HA -0.126 4.401 4.527 0.001 0.000 0.299 165 F C 2.515 178.246 175.800 -0.115 0.000 1.096 165 F CA 0.823 58.763 58.000 -0.101 0.000 1.255 165 F CB -1.234 37.826 39.000 0.099 0.000 0.997 165 F HN 0.053 nan 8.300 nan 0.000 0.479 166 A N -0.148 122.735 122.820 0.105 0.000 1.933 166 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 166 A C 2.193 179.768 177.584 -0.015 0.000 1.175 166 A CA 1.556 53.622 52.037 0.048 0.000 0.628 166 A CB -0.784 18.236 19.000 0.034 0.000 0.814 166 A HN 0.416 nan 8.150 nan 0.000 0.444 167 E N -0.350 119.808 120.200 -0.071 0.000 2.085 167 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 167 E C 1.871 178.393 176.600 -0.130 0.000 0.994 167 E CA 1.357 57.716 56.400 -0.067 0.000 0.801 167 E CB -0.312 29.368 29.700 -0.034 0.000 0.743 167 E HN 0.717 nan 8.360 nan 0.000 0.453 168 I N 1.140 121.510 120.570 -0.333 0.000 2.179 168 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 168 I C 2.201 178.257 176.117 -0.101 0.000 1.088 168 I CA 1.293 62.339 61.300 -0.423 0.000 1.357 168 I CB -0.210 37.392 38.000 -0.663 0.000 1.051 168 I HN 0.082 nan 8.210 nan 0.000 0.409 169 E N 0.878 121.061 120.200 -0.029 0.000 2.153 169 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 169 E C 2.449 179.084 176.600 0.059 0.000 0.988 169 E CA 1.562 57.994 56.400 0.054 0.000 0.811 169 E CB -0.188 29.548 29.700 0.060 0.000 0.746 169 E HN 0.517 nan 8.360 nan 0.000 0.466 170 K N 0.834 121.257 120.400 0.038 0.000 2.283 170 K HA -0.088 4.231 4.320 -0.001 0.000 0.202 170 K C 1.764 178.399 176.600 0.058 0.000 1.048 170 K CA 0.988 57.300 56.287 0.042 0.000 0.948 170 K CB -0.337 32.184 32.500 0.035 0.000 0.742 170 K HN -0.018 nan 8.250 nan 0.000 0.458 171 Q N -0.977 118.881 119.800 0.095 0.000 2.415 171 Q HA 0.146 4.486 4.340 -0.001 0.000 0.206 171 Q C 1.054 177.109 176.000 0.091 0.000 0.946 171 Q CA 0.681 56.571 55.803 0.145 0.000 0.951 171 Q CB 0.298 29.181 28.738 0.242 0.000 1.026 171 Q HN 0.825 nan 8.270 nan 0.000 0.510 172 G N -0.045 108.777 108.800 0.038 0.000 2.144 172 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 172 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 172 G C -0.433 174.353 174.900 -0.190 0.000 0.988 172 G CA -0.366 44.681 45.100 -0.089 0.000 0.659 172 G HN 0.286 nan 8.290 nan 0.000 0.522 173 Y N 0.358 120.676 120.300 0.029 0.000 2.387 173 Y HA 0.613 5.162 4.550 -0.001 0.000 0.330 173 Y C 0.589 176.502 175.900 0.022 0.000 1.133 173 Y CA -0.664 57.464 58.100 0.048 0.000 1.152 173 Y CB 1.394 39.903 38.460 0.083 0.000 1.215 173 Y HN 0.206 nan 8.280 nan 0.000 0.466 174 E N 3.138 123.446 120.200 0.180 0.000 2.133 174 E HA 0.415 4.765 4.350 -0.001 0.000 0.274 174 E C -1.327 175.333 176.600 0.100 0.000 0.930 174 E CA -0.577 55.888 56.400 0.107 0.000 0.770 174 E CB 0.726 30.462 29.700 0.061 0.000 1.104 174 E HN 0.590 nan 8.360 nan 0.000 0.403 175 I N 5.816 126.405 120.570 0.032 0.000 2.436 175 I HA -0.001 4.169 4.170 -0.001 0.000 0.289 175 I C 1.368 177.446 176.117 -0.066 0.000 1.083 175 I CA -0.227 61.022 61.300 -0.085 0.000 1.372 175 I CB 1.072 38.882 38.000 -0.317 0.000 1.408 175 I HN 0.566 nan 8.210 nan 0.000 0.516 176 V N 5.667 125.573 119.914 -0.013 0.000 3.174 176 V HA 0.262 4.382 4.120 -0.001 0.000 0.254 176 V C 0.225 176.347 176.094 0.046 0.000 1.120 176 V CA 0.496 62.816 62.300 0.034 0.000 1.114 176 V CB -0.429 31.436 31.823 0.070 0.000 0.756 176 V HN 0.654 nan 8.190 nan 0.000 0.467 177 L N -3.163 118.064 121.223 0.006 0.000 2.775 177 L HA 0.733 5.073 4.340 -0.001 0.000 0.263 177 L C -1.493 175.357 176.870 -0.032 0.000 1.017 177 L CA -1.166 53.727 54.840 0.089 0.000 0.891 177 L CB 1.324 43.496 42.059 0.188 0.000 1.482 177 L HN 0.009 nan 8.230 nan 0.000 0.410 178 Y N 0.302 120.746 120.300 0.239 0.000 2.446 178 Y HA 0.846 5.396 4.550 -0.001 0.000 0.345 178 Y C -0.409 175.732 175.900 0.401 0.000 0.984 178 Y CA -1.087 57.192 58.100 0.299 0.000 1.058 178 Y CB 2.564 41.283 38.460 0.431 0.000 1.220 178 Y HN 0.467 nan 8.280 nan 0.000 0.455 179 V N 2.015 122.225 119.914 0.494 0.000 2.604 179 V HA 0.979 5.098 4.120 -0.001 0.000 0.305 179 V C 0.015 176.321 176.094 0.353 0.000 1.043 179 V CA -0.538 62.001 62.300 0.399 0.000 0.888 179 V CB 1.379 33.373 31.823 0.284 0.000 0.995 179 V HN 0.979 nan 8.190 nan 0.000 0.429 180 G N 2.194 111.166 108.800 0.286 0.000 2.506 180 G HA2 0.493 4.453 3.960 -0.001 0.000 0.292 180 G HA3 0.493 4.453 3.960 -0.001 0.000 0.292 180 G C -0.664 174.275 174.900 0.066 0.000 1.425 180 G CA 0.159 45.308 45.100 0.081 0.000 0.788 180 G HN 0.617 nan 8.290 nan 0.000 0.490 181 D N -1.338 119.069 120.400 0.013 0.000 2.433 181 D HA 0.083 4.722 4.640 -0.001 0.000 0.211 181 D C -0.046 176.247 176.300 -0.011 0.000 1.114 181 D CA -0.138 53.881 54.000 0.031 0.000 0.837 181 D CB 0.738 41.565 40.800 0.046 0.000 0.984 181 D HN 0.182 nan 8.370 nan 0.000 0.505 182 N N 0.993 119.626 118.700 -0.113 0.000 2.295 182 N HA 0.193 4.932 4.740 -0.001 0.000 0.293 182 N C 0.988 176.327 175.510 -0.284 0.000 1.040 182 N CA -0.531 52.455 53.050 -0.107 0.000 0.840 182 N CB 2.227 40.668 38.487 -0.078 0.000 1.468 182 N HN -0.128 nan 8.380 nan 0.000 0.478 183 L N 1.144 122.287 121.223 -0.133 0.000 2.187 183 L HA -0.116 4.224 4.340 -0.001 0.000 0.213 183 L C 0.729 177.429 176.870 -0.284 0.000 1.100 183 L CA 0.949 55.717 54.840 -0.120 0.000 0.765 183 L CB -0.094 42.013 42.059 0.080 0.000 0.904 183 L HN 0.507 nan 8.230 nan 0.000 0.437 184 D N -0.211 120.068 120.400 -0.202 0.000 2.378 184 D HA -0.110 4.530 4.640 -0.001 0.000 0.227 184 D C 1.184 177.406 176.300 -0.129 0.000 1.012 184 D CA 0.691 54.623 54.000 -0.115 0.000 0.905 184 D CB -0.080 40.743 40.800 0.039 0.000 0.895 184 D HN 0.342 nan 8.370 nan 0.000 0.532 185 D N -0.599 119.610 120.400 -0.320 0.000 2.349 185 D HA -0.026 4.614 4.640 -0.001 0.000 0.224 185 D C 0.849 177.053 176.300 -0.160 0.000 1.029 185 D CA 0.216 54.085 54.000 -0.218 0.000 0.879 185 D CB 0.024 40.603 40.800 -0.368 0.000 0.906 185 D HN 0.250 nan 8.370 nan 0.000 0.528 186 F N 0.068 119.968 119.950 -0.082 0.000 2.682 186 F HA 0.451 4.978 4.527 0.001 0.000 0.308 186 F C 1.440 177.075 175.800 -0.275 0.000 1.093 186 F CA -0.402 57.300 58.000 -0.498 0.000 1.244 186 F CB 0.656 39.047 39.000 -1.016 0.000 1.052 186 F HN -0.114 nan 8.300 nan 0.000 0.573 187 G N 0.222 109.106 108.800 0.140 0.000 2.362 187 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.288 187 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.288 187 G C -0.467 174.395 174.900 -0.063 0.000 1.305 187 G CA -0.698 44.463 45.100 0.102 0.000 0.910 187 G HN -0.134 nan 8.290 nan 0.000 0.518 188 N N -0.193 118.465 118.700 -0.070 0.000 2.236 188 N HA 0.096 4.836 4.740 -0.001 0.000 0.196 188 N C 2.242 177.725 175.510 -0.045 0.000 1.114 188 N CA 1.151 54.156 53.050 -0.075 0.000 0.859 188 N CB 0.478 38.901 38.487 -0.108 0.000 0.982 188 N HN 0.748 nan 8.380 nan 0.000 0.493 189 T N -2.174 112.318 114.554 -0.104 0.000 2.929 189 T HA -0.084 4.266 4.350 -0.001 0.000 0.271 189 T C 1.374 176.028 174.700 -0.077 0.000 1.085 189 T CA 1.274 63.336 62.100 -0.063 0.000 1.125 189 T CB -0.338 68.533 68.868 0.006 0.000 0.874 189 T HN 0.018 nan 8.240 nan 0.000 0.494 190 V N -3.049 116.766 119.914 -0.165 0.000 3.159 190 V HA 0.459 4.579 4.120 -0.001 0.000 0.333 190 V C 0.274 176.335 176.094 -0.055 0.000 1.424 190 V CA -1.581 60.658 62.300 -0.100 0.000 1.125 190 V CB -1.619 30.121 31.823 -0.138 0.000 1.075 190 V HN 0.385 nan 8.190 nan 0.000 0.482 191 Y N 2.843 123.070 120.300 -0.122 0.000 2.650 191 Y HA 0.452 5.002 4.550 -0.001 0.000 0.331 191 Y C 1.465 177.337 175.900 -0.047 0.000 1.165 191 Y CA 1.388 59.435 58.100 -0.088 0.000 1.473 191 Y CB 0.414 38.819 38.460 -0.092 0.000 1.224 191 Y HN 0.623 nan 8.280 nan 0.000 0.533 192 G N 4.009 112.440 108.800 -0.616 0.000 2.162 192 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 192 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 192 G C 0.203 175.009 174.900 -0.157 0.000 0.976 192 G CA 0.265 45.132 45.100 -0.388 0.000 0.655 192 G HN 0.589 nan 8.290 nan 0.000 0.533 193 K N -0.322 120.006 120.400 -0.120 0.000 2.106 193 K HA 0.690 5.009 4.320 -0.001 0.000 0.246 193 K C 0.970 177.531 176.600 -0.065 0.000 0.987 193 K CA -0.826 55.424 56.287 -0.061 0.000 0.904 193 K CB 1.188 33.673 32.500 -0.026 0.000 1.071 193 K HN 0.153 nan 8.250 nan 0.000 0.453 194 L N 1.553 122.751 121.223 -0.041 0.000 2.475 194 L HA 0.055 4.394 4.340 -0.001 0.000 0.253 194 L C 1.483 178.343 176.870 -0.017 0.000 1.198 194 L CA -0.490 54.325 54.840 -0.042 0.000 0.814 194 L CB 0.223 42.265 42.059 -0.029 0.000 1.134 194 L HN 0.615 nan 8.230 nan 0.000 0.478 195 N N 0.821 119.513 118.700 -0.013 0.000 2.289 195 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 195 N C 1.543 177.069 175.510 0.027 0.000 1.016 195 N CA 1.319 54.378 53.050 0.016 0.000 0.872 195 N CB -0.266 38.235 38.487 0.023 0.000 0.973 195 N HN 0.729 nan 8.380 nan 0.000 0.433 196 A N 1.312 124.144 122.820 0.019 0.000 1.883 196 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 196 A C 1.825 179.437 177.584 0.047 0.000 1.186 196 A CA 1.681 53.734 52.037 0.028 0.000 0.624 196 A CB -0.425 18.587 19.000 0.020 0.000 0.822 196 A HN 0.121 nan 8.150 nan 0.000 0.444 197 D N -0.724 119.705 120.400 0.048 0.000 2.178 197 D HA -0.084 4.556 4.640 -0.001 0.000 0.202 197 D C 2.225 178.593 176.300 0.114 0.000 0.974 197 D CA 0.980 55.023 54.000 0.072 0.000 0.841 197 D CB -0.294 40.537 40.800 0.052 0.000 0.953 197 D HN 0.472 nan 8.370 nan 0.000 0.478 198 R N 0.351 120.907 120.500 0.093 0.000 2.075 198 R HA 0.060 4.400 4.340 -0.001 0.000 0.232 198 R C 2.391 178.805 176.300 0.190 0.000 1.126 198 R CA 0.718 56.900 56.100 0.136 0.000 0.963 198 R CB -0.017 30.331 30.300 0.080 0.000 0.858 198 R HN 0.126 nan 8.270 nan 0.000 0.435 199 R N 0.429 120.997 120.500 0.114 0.000 2.096 199 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 199 R C 2.346 178.711 176.300 0.109 0.000 1.127 199 R CA 1.319 57.471 56.100 0.087 0.000 0.968 199 R CB -0.373 29.950 30.300 0.039 0.000 0.861 199 R HN 0.207 nan 8.270 nan 0.000 0.440 200 A N 1.069 123.960 122.820 0.119 0.000 1.902 200 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 200 A C 1.963 179.646 177.584 0.164 0.000 1.181 200 A CA 1.224 53.331 52.037 0.117 0.000 0.623 200 A CB -0.664 18.400 19.000 0.105 0.000 0.818 200 A HN 0.398 nan 8.150 nan 0.000 0.443 201 F N 0.869 120.876 119.950 0.094 0.000 2.126 201 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 201 F C 2.155 178.080 175.800 0.208 0.000 1.096 201 F CA 2.049 60.131 58.000 0.136 0.000 1.255 201 F CB -0.394 38.688 39.000 0.137 0.000 0.997 201 F HN 0.029 nan 8.300 nan 0.000 0.479 202 V N 0.876 120.897 119.914 0.177 0.000 2.295 202 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 202 V C 2.162 178.324 176.094 0.112 0.000 1.049 202 V CA 2.275 64.667 62.300 0.154 0.000 1.024 202 V CB -0.818 31.034 31.823 0.050 0.000 0.648 202 V HN 0.306 nan 8.190 nan 0.000 0.447 203 D N -0.162 120.272 120.400 0.056 0.000 2.123 203 D HA -0.219 4.420 4.640 -0.001 0.000 0.196 203 D C 2.254 178.557 176.300 0.004 0.000 0.992 203 D CA 1.340 55.360 54.000 0.035 0.000 0.833 203 D CB -0.318 40.498 40.800 0.027 0.000 0.954 203 D HN 0.540 nan 8.370 nan 0.000 0.455 204 Q N -0.257 119.524 119.800 -0.032 0.000 2.437 204 Q HA 0.034 4.373 4.340 -0.001 0.000 0.210 204 Q C 0.602 176.524 176.000 -0.131 0.000 0.972 204 Q CA 0.493 56.257 55.803 -0.064 0.000 0.903 204 Q CB 0.222 28.936 28.738 -0.041 0.000 0.967 204 Q HN 0.239 nan 8.270 nan 0.000 0.486 205 N N -0.231 118.370 118.700 -0.165 0.000 2.299 205 N HA -0.003 4.737 4.740 -0.001 0.000 0.246 205 N C 0.544 175.967 175.510 -0.144 0.000 1.254 205 N CA 0.011 52.913 53.050 -0.248 0.000 0.879 205 N CB 0.629 38.840 38.487 -0.461 0.000 1.214 205 N HN 0.276 nan 8.380 nan 0.000 0.510 206 Q N 0.972 120.789 119.800 0.029 0.000 2.133 206 Q HA -0.150 4.190 4.340 -0.001 0.000 0.208 206 Q C 1.678 177.723 176.000 0.074 0.000 0.991 206 Q CA 2.210 58.102 55.803 0.149 0.000 0.867 206 Q CB -0.158 28.619 28.738 0.066 0.000 0.911 206 Q HN 0.346 nan 8.270 nan 0.000 0.417 207 G N -0.077 108.683 108.800 -0.067 0.000 2.598 207 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.215 207 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.215 207 G C 1.101 175.879 174.900 -0.203 0.000 1.131 207 G CA 0.323 45.361 45.100 -0.102 0.000 0.785 207 G HN 0.290 nan 8.290 nan 0.000 0.539 208 K N -0.500 119.658 120.400 -0.404 0.000 2.305 208 K HA 0.102 4.421 4.320 -0.001 0.000 0.199 208 K C -0.161 176.108 176.600 -0.551 0.000 1.047 208 K CA -0.128 55.781 56.287 -0.630 0.000 0.976 208 K CB 0.068 31.902 32.500 -1.109 0.000 0.765 208 K HN 0.272 nan 8.250 nan 0.000 0.474 209 F N 1.111 120.996 119.950 -0.108 0.000 2.504 209 F HA 0.149 4.676 4.527 -0.000 0.000 0.369 209 F C 1.592 177.365 175.800 -0.046 0.000 1.082 209 F CA 0.689 58.661 58.000 -0.047 0.000 1.216 209 F CB 0.586 39.582 39.000 -0.007 0.000 1.108 209 F HN 0.296 nan 8.300 nan 0.000 0.554 210 G N 1.767 110.643 108.800 0.126 0.000 2.179 210 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 210 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 210 G C 1.101 176.004 174.900 0.005 0.000 0.977 210 G CA 0.384 45.514 45.100 0.050 0.000 0.641 210 G HN 0.514 nan 8.290 nan 0.000 0.533 211 K N -0.952 119.423 120.400 -0.042 0.000 2.602 211 K HA 0.265 4.585 4.320 -0.001 0.000 0.245 211 K C 2.427 178.986 176.600 -0.069 0.000 1.288 211 K CA 1.470 57.724 56.287 -0.056 0.000 0.782 211 K CB -1.061 31.376 32.500 -0.105 0.000 1.694 211 K HN 0.455 nan 8.250 nan 0.000 0.384 212 T N -0.937 113.497 114.554 -0.201 0.000 3.037 212 T HA 0.248 4.598 4.350 -0.001 0.000 0.251 212 T C 0.275 174.916 174.700 -0.099 0.000 1.079 212 T CA 0.059 62.050 62.100 -0.181 0.000 1.067 212 T CB -0.048 68.633 68.868 -0.312 0.000 0.948 212 T HN -0.116 nan 8.240 nan 0.000 0.496 213 F N 2.321 122.089 119.950 -0.303 0.000 2.375 213 F HA 0.559 5.087 4.527 0.001 0.000 0.361 213 F C -0.163 175.529 175.800 -0.179 0.000 1.117 213 F CA -3.087 54.593 58.000 -0.534 0.000 1.037 213 F CB 0.883 39.128 39.000 -1.257 0.000 1.192 213 F HN 0.018 nan 8.300 nan 0.000 0.452 214 I N 5.211 125.917 120.570 0.228 0.000 2.321 214 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 214 I C -0.090 176.206 176.117 0.298 0.000 0.998 214 I CA -0.542 60.862 61.300 0.174 0.000 1.227 214 I CB 1.258 39.263 38.000 0.008 0.000 1.368 214 I HN 0.393 nan 8.210 nan 0.000 0.466 215 M N 6.560 126.298 119.600 0.231 0.000 2.238 215 M HA 0.448 4.928 4.480 -0.001 0.000 0.350 215 M C -0.517 175.812 176.300 0.050 0.000 1.138 215 M CA -0.710 54.726 55.300 0.227 0.000 1.040 215 M CB 1.968 34.682 32.600 0.189 0.000 1.639 215 M HN 0.219 nan 8.290 nan 0.000 0.451 216 L N 5.401 126.655 121.223 0.052 0.000 2.334 216 L HA 0.638 4.978 4.340 -0.001 0.000 0.272 216 L C -2.038 174.870 176.870 0.065 0.000 1.020 216 L CA -1.636 53.207 54.840 0.005 0.000 0.812 216 L CB 1.682 43.762 42.059 0.036 0.000 1.264 216 L HN 0.376 nan 8.230 nan 0.000 0.439 217 P HA 0.256 nan 4.420 nan 0.000 0.290 217 P C -1.025 176.429 177.300 0.258 0.000 1.276 217 P CA -0.429 62.786 63.100 0.192 0.000 0.808 217 P CB 1.333 33.218 31.700 0.308 0.000 0.966 218 N N 1.927 120.738 118.700 0.186 0.000 2.594 218 N HA 0.351 5.091 4.740 -0.001 0.000 0.280 218 N C -0.203 175.409 175.510 0.170 0.000 1.156 218 N CA -0.523 52.618 53.050 0.152 0.000 0.831 218 N CB 1.011 39.493 38.487 -0.008 0.000 1.379 218 N HN 0.272 nan 8.380 nan 0.000 0.536 219 A N 2.846 125.807 122.820 0.234 0.000 2.275 219 A HA 0.079 4.399 4.320 -0.001 0.000 0.212 219 A C 1.471 179.275 177.584 0.367 0.000 1.201 219 A CA 0.016 52.145 52.037 0.154 0.000 0.843 219 A CB -0.293 18.788 19.000 0.136 0.000 0.873 219 A HN 0.751 nan 8.150 nan 0.000 0.492 220 N N -0.710 118.218 118.700 0.380 0.000 2.432 220 N HA 0.083 4.823 4.740 -0.001 0.000 0.174 220 N C -0.086 175.685 175.510 0.434 0.000 1.037 220 N CA 1.031 54.316 53.050 0.391 0.000 0.892 220 N CB 0.445 39.138 38.487 0.345 0.000 1.049 220 N HN 0.563 nan 8.380 nan 0.000 0.442 221 Y N -2.901 117.550 120.300 0.251 0.000 2.779 221 Y HA 0.610 5.160 4.550 -0.000 0.000 0.340 221 Y C -0.328 175.403 175.900 -0.283 0.000 1.252 221 Y CA -0.494 57.507 58.100 -0.166 0.000 1.072 221 Y CB 0.850 39.209 38.460 -0.169 0.000 1.343 221 Y HN 0.039 nan 8.280 nan 0.000 0.450 222 G N -0.428 108.108 108.800 -0.440 0.000 2.362 222 G HA2 0.379 4.339 3.960 -0.001 0.000 0.288 222 G HA3 0.379 4.339 3.960 -0.001 0.000 0.288 222 G C 0.380 175.037 174.900 -0.404 0.000 1.305 222 G CA -0.185 44.694 45.100 -0.369 0.000 0.910 222 G HN 1.512 nan 8.290 nan 0.000 0.518 223 G N -0.071 108.615 108.800 -0.190 0.000 2.470 223 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.220 223 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.220 223 G C 1.555 176.360 174.900 -0.158 0.000 1.121 223 G CA 1.889 46.911 45.100 -0.131 0.000 0.766 223 G HN 1.042 nan 8.290 nan 0.000 0.553 224 W N 0.771 122.009 121.300 -0.103 0.000 2.465 224 W HA 0.122 4.782 4.660 -0.001 0.000 0.268 224 W C 1.528 177.914 176.519 -0.223 0.000 1.242 224 W CA 0.751 58.013 57.345 -0.139 0.000 1.248 224 W CB -0.546 28.848 29.460 -0.110 0.000 1.118 224 W HN 0.394 nan 8.180 nan 0.000 0.587 225 E N 1.263 120.836 120.200 -1.046 0.000 2.028 225 E HA -0.070 4.280 4.350 -0.001 0.000 0.190 225 E C 2.673 178.544 176.600 -1.216 0.000 0.984 225 E CA 1.599 57.324 56.400 -1.125 0.000 0.800 225 E CB -0.668 28.370 29.700 -1.103 0.000 0.758 225 E HN 0.201 nan 8.360 nan 0.000 0.448 226 G N 0.219 108.405 108.800 -1.024 0.000 2.450 226 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 226 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 226 G C 1.465 175.996 174.900 -0.615 0.000 1.130 226 G CA 0.702 45.107 45.100 -1.159 0.000 0.760 226 G HN 0.415 nan 8.290 nan 0.000 0.557 227 G N 0.417 108.978 108.800 -0.399 0.000 2.679 227 G HA2 0.040 3.999 3.960 -0.001 0.000 0.212 227 G HA3 0.040 3.999 3.960 -0.001 0.000 0.212 227 G C 1.582 176.373 174.900 -0.182 0.000 1.137 227 G CA 0.116 45.091 45.100 -0.208 0.000 0.787 227 G HN 0.447 nan 8.290 nan 0.000 0.534 228 L N -0.252 120.791 121.223 -0.299 0.000 2.275 228 L HA 0.299 4.638 4.340 -0.001 0.000 0.215 228 L C 1.246 178.063 176.870 -0.088 0.000 1.119 228 L CA 0.700 55.431 54.840 -0.182 0.000 0.790 228 L CB -0.201 41.706 42.059 -0.253 0.000 0.919 228 L HN 0.290 nan 8.230 nan 0.000 0.443 229 A N -1.214 121.553 122.820 -0.088 0.000 2.582 229 A HA 0.539 4.858 4.320 -0.001 0.000 0.297 229 A C -0.383 177.194 177.584 -0.012 0.000 1.059 229 A CA -0.343 51.691 52.037 -0.004 0.000 0.705 229 A CB 0.423 19.468 19.000 0.074 0.000 1.279 229 A HN 0.004 nan 8.150 nan 0.000 0.404 230 E N 0.336 120.530 120.200 -0.010 0.000 2.558 230 E HA 0.453 4.803 4.350 -0.001 0.000 0.255 230 E C 1.482 178.082 176.600 -0.000 0.000 0.968 230 E CA 0.563 56.957 56.400 -0.010 0.000 0.939 230 E CB -0.277 29.421 29.700 -0.004 0.000 0.921 230 E HN 2.699 nan 8.360 nan 0.000 0.477 231 G N 1.339 110.139 108.800 0.000 0.000 2.225 231 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.267 231 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.267 231 G C 0.801 175.703 174.900 0.003 0.000 1.024 231 G CA 1.126 46.233 45.100 0.012 0.000 0.784 231 G HN 1.348 nan 8.290 nan 0.000 0.507 232 Y N 0.030 120.215 120.300 -0.192 0.000 2.114 232 Y HA -0.078 4.472 4.550 -0.000 0.000 0.282 232 Y C 2.301 178.073 175.900 -0.213 0.000 1.165 232 Y CA 2.624 60.556 58.100 -0.280 0.000 1.148 232 Y CB -0.260 37.890 38.460 -0.515 0.000 0.972 232 Y HN 0.276 nan 8.280 nan 0.000 0.504 233 F N 0.373 120.387 119.950 0.107 0.000 2.604 233 F HA 0.059 4.585 4.527 -0.001 0.000 0.298 233 F C 2.374 178.146 175.800 -0.046 0.000 1.131 233 F CA 1.331 59.345 58.000 0.024 0.000 1.457 233 F CB -1.015 38.026 39.000 0.067 0.000 1.095 233 F HN 0.128 nan 8.300 nan 0.000 0.574 234 K N 0.706 121.164 120.400 0.097 0.000 2.361 234 K HA 0.030 4.350 4.320 -0.001 0.000 0.196 234 K C 0.979 177.566 176.600 -0.021 0.000 1.039 234 K CA 0.350 56.661 56.287 0.041 0.000 1.001 234 K CB -0.640 31.881 32.500 0.036 0.000 0.795 234 K HN 0.205 nan 8.250 nan 0.000 0.495 235 K N 2.284 122.628 120.400 -0.094 0.000 2.219 235 K HA 0.141 4.460 4.320 -0.001 0.000 0.258 235 K C -0.287 176.246 176.600 -0.113 0.000 1.008 235 K CA -0.138 56.074 56.287 -0.126 0.000 0.928 235 K CB 0.586 32.957 32.500 -0.215 0.000 0.983 235 K HN 0.611 nan 8.250 nan 0.000 0.484 236 D N 0.037 120.386 120.400 -0.085 0.000 2.414 236 D HA -0.002 4.638 4.640 -0.001 0.000 0.251 236 D C 0.654 176.903 176.300 -0.085 0.000 1.252 236 D CA -0.344 53.617 54.000 -0.064 0.000 0.999 236 D CB 0.131 40.907 40.800 -0.040 0.000 1.093 236 D HN 0.377 nan 8.370 nan 0.000 0.515 237 T N -0.626 113.895 114.554 -0.055 0.000 2.665 237 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 237 T C 2.139 176.806 174.700 -0.054 0.000 1.035 237 T CA 3.181 65.251 62.100 -0.050 0.000 1.151 237 T CB -0.845 68.009 68.868 -0.024 0.000 0.862 237 T HN 0.631 nan 8.240 nan 0.000 0.438 238 Q N 0.774 120.548 119.800 -0.043 0.000 2.135 238 Q HA 0.016 4.355 4.340 -0.001 0.000 0.204 238 Q C 2.660 178.631 176.000 -0.048 0.000 0.981 238 Q CA 2.034 57.815 55.803 -0.035 0.000 0.856 238 Q CB -1.650 27.072 28.738 -0.027 0.000 0.902 238 Q HN 0.685 nan 8.270 nan 0.000 0.425 239 G N 0.070 108.827 108.800 -0.072 0.000 2.422 239 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 239 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 239 G C 1.685 176.507 174.900 -0.130 0.000 1.146 239 G CA 0.970 46.016 45.100 -0.090 0.000 0.769 239 G HN 0.676 nan 8.290 nan 0.000 0.547 240 Q N -0.307 119.370 119.800 -0.206 0.000 2.083 240 Q HA 0.083 4.423 4.340 -0.001 0.000 0.198 240 Q C 2.604 178.593 176.000 -0.019 0.000 0.969 240 Q CA 0.676 56.305 55.803 -0.291 0.000 0.838 240 Q CB -0.142 28.326 28.738 -0.450 0.000 0.900 240 Q HN 0.500 nan 8.270 nan 0.000 0.436 241 I N 1.106 121.669 120.570 -0.011 0.000 2.163 241 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 241 I C 2.553 178.692 176.117 0.036 0.000 1.085 241 I CA 1.296 62.613 61.300 0.030 0.000 1.347 241 I CB -0.283 37.724 38.000 0.012 0.000 1.044 241 I HN 0.177 nan 8.210 nan 0.000 0.408 242 K N 1.352 121.761 120.400 0.014 0.000 2.097 242 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 242 K C 2.199 178.822 176.600 0.039 0.000 1.050 242 K CA 1.385 57.682 56.287 0.017 0.000 0.938 242 K CB -0.081 32.419 32.500 0.000 0.000 0.718 242 K HN 0.280 nan 8.250 nan 0.000 0.442 243 A N 1.574 124.430 122.820 0.059 0.000 1.902 243 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 243 A C 2.085 179.739 177.584 0.116 0.000 1.181 243 A CA 1.407 53.509 52.037 0.108 0.000 0.623 243 A CB -0.423 18.705 19.000 0.213 0.000 0.818 243 A HN 0.345 nan 8.150 nan 0.000 0.443 244 R N -0.550 120.035 120.500 0.143 0.000 2.066 244 R HA -0.001 4.338 4.340 -0.001 0.000 0.232 244 R C 2.071 178.415 176.300 0.073 0.000 1.131 244 R CA 1.485 57.654 56.100 0.115 0.000 0.955 244 R CB -0.531 29.849 30.300 0.134 0.000 0.851 244 R HN 0.485 nan 8.270 nan 0.000 0.432 245 L N 0.693 121.952 121.223 0.059 0.000 2.093 245 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 245 L C 1.563 178.451 176.870 0.031 0.000 1.085 245 L CA 1.018 55.881 54.840 0.039 0.000 0.755 245 L CB -0.392 41.685 42.059 0.030 0.000 0.904 245 L HN 0.144 nan 8.230 nan 0.000 0.435 246 D N 0.176 120.595 120.400 0.032 0.000 2.264 246 D HA -0.093 4.547 4.640 -0.001 0.000 0.208 246 D C 2.120 178.434 176.300 0.023 0.000 0.966 246 D CA 1.199 55.214 54.000 0.024 0.000 0.864 246 D CB 0.125 40.938 40.800 0.023 0.000 0.933 246 D HN 0.285 nan 8.370 nan 0.000 0.499 247 A N 0.276 123.114 122.820 0.030 0.000 2.119 247 A HA 0.038 4.358 4.320 -0.001 0.000 0.216 247 A C 1.149 178.744 177.584 0.018 0.000 1.152 247 A CA 0.025 52.075 52.037 0.023 0.000 0.708 247 A CB 0.001 19.017 19.000 0.028 0.000 0.805 247 A HN 0.041 nan 8.150 nan 0.000 0.460 248 V N 1.650 121.577 119.914 0.021 0.000 2.540 248 V HA -0.022 4.097 4.120 -0.001 0.000 0.297 248 V C 0.135 176.238 176.094 0.016 0.000 1.024 248 V CA 0.441 62.751 62.300 0.017 0.000 1.105 248 V CB 0.469 32.303 31.823 0.020 0.000 0.938 248 V HN 0.598 nan 8.190 nan 0.000 0.482 249 Q N 3.607 123.415 119.800 0.014 0.000 2.340 249 Q HA 0.677 5.017 4.340 -0.001 0.000 0.259 249 Q C -0.241 175.783 176.000 0.040 0.000 0.964 249 Q CA -0.234 55.582 55.803 0.021 0.000 0.900 249 Q CB 1.724 30.469 28.738 0.013 0.000 1.228 249 Q HN 0.887 nan 8.270 nan 0.000 0.449 250 A N 2.333 125.186 122.820 0.054 0.000 2.355 250 A HA 0.446 4.765 4.320 -0.001 0.000 0.317 250 A C -1.496 176.175 177.584 0.145 0.000 1.094 250 A CA -0.657 51.432 52.037 0.088 0.000 0.764 250 A CB 0.649 19.680 19.000 0.051 0.000 1.230 250 A HN 0.799 nan 8.150 nan 0.000 0.448 251 W N 3.100 124.390 121.300 -0.017 0.000 2.231 251 W HA 0.196 4.856 4.660 -0.000 0.000 0.341 251 W C 0.391 176.903 176.519 -0.012 0.000 1.298 251 W CA 0.625 57.961 57.345 -0.015 0.000 1.266 251 W CB 0.589 30.039 29.460 -0.016 0.000 1.172 251 W HN 0.814 nan 8.180 nan 0.000 0.568 252 D N 2.351 122.598 120.400 -0.255 0.000 2.349 252 D HA 0.085 4.724 4.640 -0.001 0.000 0.224 252 D C 1.670 177.519 176.300 -0.752 0.000 1.029 252 D CA 0.718 54.491 54.000 -0.379 0.000 0.879 252 D CB -0.394 40.299 40.800 -0.179 0.000 0.906 252 D HN 0.810 nan 8.370 nan 0.000 0.528 253 G N -1.123 106.605 108.800 -1.786 0.000 2.176 253 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.253 253 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.253 253 G C 0.489 174.840 174.900 -0.915 0.000 0.979 253 G CA 0.612 44.569 45.100 -1.906 0.000 0.641 253 G HN 0.859 nan 8.290 nan 0.000 0.530 254 K N -0.310 119.805 120.400 -0.475 0.000 2.258 254 K HA 0.970 5.289 4.320 -0.001 0.000 0.236 254 K C 0.337 177.086 176.600 0.248 0.000 1.008 254 K CA -0.192 56.069 56.287 -0.042 0.000 0.869 254 K CB 0.909 33.374 32.500 -0.058 0.000 1.171 254 K HN 0.601 nan 8.250 nan 0.000 0.447 255 L N 0.000 121.327 121.223 0.173 0.000 2.949 255 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 255 L CA 0.000 54.943 54.840 0.171 0.000 0.813 255 L CB 0.000 42.131 42.059 0.120 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502