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 2bya_1_X DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 17 V N 4.220 124.135 119.914 0.001 0.000 2.439 17 V HA 0.680 4.800 4.120 -0.001 0.000 0.282 17 V C 1.171 177.269 176.094 0.006 0.000 1.039 17 V CA 0.577 62.875 62.300 -0.004 0.000 0.913 17 V CB 1.258 33.084 31.823 0.004 0.000 0.983 17 V HN 1.142 nan 8.190 nan 0.000 0.460 18 G N 3.524 112.321 108.800 -0.004 0.000 2.147 18 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.244 18 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.244 18 G C 0.481 175.393 174.900 0.020 0.000 1.005 18 G CA 0.246 45.343 45.100 -0.005 0.000 0.713 18 G HN 1.284 nan 8.290 nan 0.000 0.515 19 G N -0.665 108.152 108.800 0.028 0.000 2.641 19 G HA2 0.854 4.814 3.960 -0.001 0.000 0.239 19 G HA3 0.854 4.814 3.960 -0.001 0.000 0.239 19 G C -0.313 174.664 174.900 0.128 0.000 1.402 19 G CA -0.318 44.821 45.100 0.065 0.000 1.046 19 G HN 1.355 nan 8.290 nan 0.000 0.565 20 Y N -3.139 117.140 120.300 -0.035 0.000 2.588 20 Y HA 0.673 5.222 4.550 -0.001 0.000 0.343 20 Y C -0.232 175.640 175.900 -0.047 0.000 1.065 20 Y CA -1.464 56.614 58.100 -0.035 0.000 1.038 20 Y CB 0.585 39.028 38.460 -0.029 0.000 1.297 20 Y HN 0.399 nan 8.280 nan 0.000 0.467 21 T N 1.932 116.503 114.554 0.028 0.000 2.799 21 T HA 0.079 4.428 4.350 -0.001 0.000 0.296 21 T C 0.846 175.519 174.700 -0.045 0.000 0.947 21 T CA -0.160 61.908 62.100 -0.053 0.000 1.141 21 T CB 0.176 69.053 68.868 0.015 0.000 0.891 21 T HN 0.929 nan 8.240 nan 0.000 0.533 22 c N 2.803 121.280 118.600 -0.205 0.000 2.432 22 c HA 0.327 4.897 4.570 -0.001 0.000 0.277 22 c C 1.703 175.791 174.090 -0.003 0.000 1.249 22 c CA 0.522 56.755 56.329 -0.159 0.000 1.725 22 c CB -1.613 40.749 42.510 -0.245 0.000 2.028 22 c HN 1.247 nan 8.230 nan 0.000 0.477 23 G N -0.718 108.069 108.800 -0.022 0.000 2.770 23 G HA2 0.403 4.362 3.960 -0.001 0.000 0.686 23 G HA3 0.403 4.362 3.960 -0.001 0.000 0.686 23 G C -0.510 174.382 174.900 -0.014 0.000 1.180 23 G CA -0.483 44.618 45.100 0.003 0.000 0.767 23 G HN 1.037 nan 8.290 nan 0.000 0.646 24 A N 2.204 125.027 122.820 0.005 0.000 2.524 24 A HA 0.524 4.843 4.320 -0.001 0.000 0.250 24 A C 1.468 179.054 177.584 0.003 0.000 1.078 24 A CA 1.003 53.048 52.037 0.013 0.000 0.761 24 A CB -0.175 18.841 19.000 0.027 0.000 1.012 24 A HN 2.009 nan 8.150 nan 0.000 0.500 25 N N 0.999 119.697 118.700 -0.003 0.000 2.741 25 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 25 N C 0.844 176.333 175.510 -0.034 0.000 1.112 25 N CA 1.618 54.660 53.050 -0.014 0.000 0.750 25 N CB -1.836 36.655 38.487 0.007 0.000 1.119 25 N HN 1.070 nan 8.380 nan 0.000 0.561 26 T N -3.872 110.651 114.554 -0.051 0.000 3.100 26 T HA 0.245 4.595 4.350 -0.001 0.000 0.253 26 T C 0.746 175.389 174.700 -0.095 0.000 1.118 26 T CA 0.349 62.422 62.100 -0.044 0.000 1.058 26 T CB 0.412 69.269 68.868 -0.018 0.000 0.953 26 T HN 0.034 nan 8.240 nan 0.000 0.515 27 V N 3.619 123.413 119.914 -0.201 0.000 2.313 27 V HA 0.314 4.434 4.120 -0.001 0.000 0.262 27 V C -1.734 174.038 176.094 -0.536 0.000 1.011 27 V CA -1.577 60.458 62.300 -0.441 0.000 0.858 27 V CB 1.315 32.849 31.823 -0.482 0.000 1.104 27 V HN 0.177 nan 8.190 nan 0.000 0.456 28 P HA -0.088 nan 4.420 nan 0.000 0.233 28 P C 0.967 178.231 177.300 -0.060 0.000 1.167 28 P CA 0.887 63.914 63.100 -0.120 0.000 0.770 28 P CB 0.106 31.812 31.700 0.009 0.000 0.837 29 Y N -1.235 119.091 120.300 0.044 0.000 2.482 29 Y HA 0.368 4.917 4.550 -0.001 0.000 0.270 29 Y C 1.164 177.104 175.900 0.066 0.000 1.152 29 Y CA -1.030 57.102 58.100 0.054 0.000 1.292 29 Y CB -1.276 37.211 38.460 0.046 0.000 1.070 29 Y HN -0.155 nan 8.280 nan 0.000 0.528 30 Q N 2.802 122.457 119.800 -0.241 0.000 2.313 30 Q HA 0.404 4.744 4.340 -0.001 0.000 0.266 30 Q C -0.455 175.627 176.000 0.137 0.000 0.989 30 Q CA -0.409 55.366 55.803 -0.046 0.000 0.890 30 Q CB 1.201 29.804 28.738 -0.226 0.000 1.200 30 Q HN 0.354 nan 8.270 nan 0.000 0.396 31 V N 1.018 121.057 119.914 0.209 0.000 2.960 31 V HA 0.813 4.933 4.120 -0.001 0.000 0.315 31 V C -0.618 175.650 176.094 0.291 0.000 1.087 31 V CA -0.746 61.683 62.300 0.215 0.000 0.982 31 V CB 2.012 33.906 31.823 0.117 0.000 1.039 31 V HN 0.739 nan 8.190 nan 0.000 0.437 32 S N 3.252 119.028 115.700 0.125 0.000 2.451 32 S HA 0.689 5.159 4.470 -0.001 0.000 0.301 32 S C -0.598 173.898 174.600 -0.174 0.000 1.116 32 S CA -0.741 57.452 58.200 -0.013 0.000 1.093 32 S CB 0.444 63.429 63.200 -0.358 0.000 1.017 32 S HN 0.769 nan 8.310 nan 0.000 0.482 33 L N 4.898 125.896 121.223 -0.376 0.000 2.276 33 L HA 0.498 4.838 4.340 -0.001 0.000 0.286 33 L C 0.408 176.872 176.870 -0.676 0.000 1.061 33 L CA -0.573 53.924 54.840 -0.572 0.000 0.807 33 L CB 0.907 42.450 42.059 -0.861 0.000 1.177 33 L HN 0.716 nan 8.230 nan 0.000 0.429 38 G N 0.531 109.059 108.800 -0.454 0.000 2.213 38 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.226 38 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.226 38 G C -0.210 174.628 174.900 -0.104 0.000 0.992 38 G CA 0.601 45.557 45.100 -0.241 0.000 0.632 38 G HN 1.954 nan 8.290 nan 0.000 0.511 39 Y N -2.446 117.827 120.300 -0.045 0.000 2.638 39 Y HA 0.663 5.213 4.550 -0.001 0.000 0.334 39 Y C -0.413 175.490 175.900 0.005 0.000 1.182 39 Y CA -1.372 56.708 58.100 -0.033 0.000 1.102 39 Y CB 0.021 38.465 38.460 -0.028 0.000 1.343 39 Y HN 0.451 nan 8.280 nan 0.000 0.463 40 H N 2.589 121.662 119.070 0.005 0.000 2.964 40 H HA 0.290 4.846 4.556 -0.001 0.000 0.328 40 H C -0.014 175.409 175.328 0.158 0.000 1.030 40 H CA 0.715 56.712 56.048 -0.085 0.000 1.445 40 H CB 0.532 30.181 29.762 -0.190 0.000 1.449 40 H HN 0.674 nan 8.280 nan 0.000 0.581 41 F N 0.868 120.437 119.950 -0.634 0.000 2.880 41 F HA 0.437 4.963 4.527 -0.001 0.000 0.346 41 F C -0.613 174.937 175.800 -0.418 0.000 1.054 41 F CA -0.730 57.064 58.000 -0.343 0.000 1.151 41 F CB 0.004 38.973 39.000 -0.051 0.000 1.066 41 F HN 0.483 nan 8.300 nan 0.000 0.566 42 c N 0.657 118.538 118.600 -1.198 0.000 3.307 42 c HA 0.727 5.296 4.570 -0.001 0.000 0.333 42 c C 0.651 174.539 174.090 -0.336 0.000 1.291 42 c CA -0.617 55.378 56.329 -0.557 0.000 1.273 42 c CB 1.113 43.344 42.510 -0.465 0.000 1.580 42 c HN 0.715 nan 8.230 nan 0.000 0.481 43 G N 0.124 108.938 108.800 0.022 0.000 2.535 43 G HA2 0.783 4.742 3.960 -0.001 0.000 0.303 43 G HA3 0.783 4.742 3.960 -0.001 0.000 0.303 43 G C -0.135 174.792 174.900 0.045 0.000 1.237 43 G CA 0.308 45.500 45.100 0.153 0.000 0.986 43 G HN 1.465 nan 8.290 nan 0.000 0.494 44 G N -1.909 106.954 108.800 0.105 0.000 2.550 44 G HA2 0.523 4.482 3.960 -0.001 0.000 0.293 44 G HA3 0.523 4.482 3.960 -0.001 0.000 0.293 44 G C -1.387 173.603 174.900 0.150 0.000 1.402 44 G CA -0.321 44.836 45.100 0.095 0.000 0.784 44 G HN 0.877 nan 8.290 nan 0.000 0.482 45 S N -0.560 115.234 115.700 0.157 0.000 2.594 45 S HA 0.508 4.978 4.470 -0.001 0.000 0.296 45 S C -0.819 173.888 174.600 0.179 0.000 1.124 45 S CA -0.485 57.841 58.200 0.209 0.000 1.011 45 S CB 1.695 65.006 63.200 0.186 0.000 1.016 45 S HN 0.736 nan 8.310 nan 0.000 0.485 46 L N 4.899 126.244 121.223 0.202 0.000 2.361 46 L HA 0.442 4.781 4.340 -0.001 0.000 0.278 46 L C 0.547 177.506 176.870 0.147 0.000 1.113 46 L CA 0.289 55.230 54.840 0.167 0.000 0.849 46 L CB 0.129 42.285 42.059 0.160 0.000 1.155 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 I N 0.991 121.644 120.570 0.138 0.000 4.139 47 I HA 0.452 4.622 4.170 -0.001 0.000 0.335 47 I C -0.109 176.068 176.117 0.100 0.000 1.327 47 I CA -0.205 61.154 61.300 0.098 0.000 1.112 47 I CB 0.008 38.053 38.000 0.076 0.000 1.058 47 I HN 0.670 nan 8.210 nan 0.000 0.396 48 N N -0.112 118.673 118.700 0.141 0.000 3.308 48 N HA 0.094 4.834 4.740 -0.001 0.000 0.276 48 N C 0.414 176.004 175.510 0.133 0.000 1.533 48 N CA -0.039 53.090 53.050 0.131 0.000 0.878 48 N CB 0.483 39.051 38.487 0.136 0.000 1.566 48 N HN -0.094 nan 8.380 nan 0.000 0.546 49 S N -1.678 114.087 115.700 0.107 0.000 2.469 49 S HA -0.148 4.322 4.470 -0.001 0.000 0.238 49 S C 0.946 175.576 174.600 0.050 0.000 0.998 49 S CA 1.471 59.714 58.200 0.073 0.000 0.957 49 S CB -0.348 62.884 63.200 0.053 0.000 0.764 49 S HN 0.680 nan 8.310 nan 0.000 0.514 50 Q N -1.107 118.735 119.800 0.070 0.000 2.118 50 Q HA 0.340 4.679 4.340 -0.001 0.000 0.219 50 Q C -1.530 174.304 176.000 -0.276 0.000 0.794 50 Q CA -0.443 55.300 55.803 -0.101 0.000 1.035 50 Q CB 0.741 29.383 28.738 -0.161 0.000 1.177 50 Q HN 0.638 nan 8.270 nan 0.000 0.478 51 W N -0.278 121.026 121.300 0.006 0.000 2.998 51 W HA 0.588 5.247 4.660 -0.001 0.000 0.335 51 W C -1.001 175.528 176.519 0.017 0.000 1.110 51 W CA -0.676 56.669 57.345 0.001 0.000 1.230 51 W CB 1.592 31.040 29.460 -0.020 0.000 1.405 51 W HN -0.315 nan 8.180 nan 0.000 0.493 52 V N 3.460 123.534 119.914 0.268 0.000 2.628 52 V HA 0.590 4.710 4.120 -0.001 0.000 0.306 52 V C -0.872 175.342 176.094 0.200 0.000 1.045 52 V CA -1.155 61.258 62.300 0.187 0.000 0.905 52 V CB 1.841 33.731 31.823 0.111 0.000 0.997 52 V HN 0.322 nan 8.190 nan 0.000 0.436 53 V N 3.845 123.855 119.914 0.159 0.000 2.513 53 V HA 0.853 4.972 4.120 -0.001 0.000 0.299 53 V C -0.070 176.091 176.094 0.111 0.000 1.035 53 V CA 0.399 62.786 62.300 0.146 0.000 0.889 53 V CB 2.026 33.932 31.823 0.137 0.000 0.988 53 V HN 1.031 nan 8.190 nan 0.000 0.440 54 S N 4.290 120.044 115.700 0.090 0.000 2.903 54 S HA 0.888 5.357 4.470 -0.001 0.000 0.314 54 S C -0.444 174.155 174.600 -0.001 0.000 1.177 54 S CA -0.007 58.216 58.200 0.039 0.000 0.859 54 S CB 1.710 64.916 63.200 0.011 0.000 1.265 54 S HN 1.440 nan 8.310 nan 0.000 0.584 55 A N 0.617 123.391 122.820 -0.077 0.000 2.327 55 A HA 0.724 5.044 4.320 -0.001 0.000 0.283 55 A C 1.199 178.662 177.584 -0.201 0.000 1.127 55 A CA 0.177 52.127 52.037 -0.145 0.000 0.810 55 A CB 0.297 19.141 19.000 -0.260 0.000 1.066 55 A HN 1.321 nan 8.150 nan 0.000 0.492 56 A N 1.112 123.753 122.820 -0.299 0.000 1.972 56 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 56 A C 1.755 179.119 177.584 -0.366 0.000 1.169 56 A CA 1.789 53.526 52.037 -0.499 0.000 0.635 56 A CB -0.996 17.262 19.000 -1.237 0.000 0.810 56 A HN 1.094 nan 8.150 nan 0.000 0.446 57 H N -2.044 116.891 119.070 -0.225 0.000 2.561 57 H HA -0.021 4.535 4.556 -0.001 0.000 0.278 57 H C 1.275 176.667 175.328 0.106 0.000 1.014 57 H CA 1.241 57.318 56.048 0.048 0.000 1.211 57 H CB -0.615 29.236 29.762 0.148 0.000 1.365 57 H HN 0.408 nan 8.280 nan 0.000 0.594 58 c N 1.070 119.552 118.600 -0.196 0.000 2.626 58 c HA 0.063 4.632 4.570 -0.001 0.000 0.266 58 c C 0.849 175.012 174.090 0.121 0.000 1.317 58 c CA -0.691 55.638 56.329 0.000 0.000 1.716 58 c CB -2.186 40.292 42.510 -0.054 0.000 1.819 58 c HN 0.576 nan 8.230 nan 0.000 0.578 59 Y N 4.207 124.513 120.300 0.010 0.000 2.717 59 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 59 Y C 0.441 176.335 175.900 -0.009 0.000 1.217 59 Y CA 0.439 58.550 58.100 0.020 0.000 1.506 59 Y CB 0.020 38.483 38.460 0.006 0.000 1.268 59 Y HN 0.497 nan 8.280 nan 0.000 0.561 60 K N 2.597 122.305 120.400 -1.153 0.000 2.607 60 K HA 0.585 4.905 4.320 -0.001 0.000 0.287 60 K C -1.285 174.808 176.600 -0.846 0.000 0.996 60 K CA -0.746 54.845 56.287 -1.160 0.000 0.876 60 K CB 0.749 32.843 32.500 -0.676 0.000 1.496 60 K HN 0.575 nan 8.250 nan 0.000 0.415 61 S N -0.600 114.791 115.700 -0.515 0.000 2.632 61 S HA 0.553 5.023 4.470 -0.001 0.000 0.267 61 S C 0.904 175.389 174.600 -0.193 0.000 1.276 61 S CA 0.092 58.157 58.200 -0.224 0.000 0.998 61 S CB 0.713 63.860 63.200 -0.088 0.000 0.953 61 S HN 1.646 nan 8.310 nan 0.000 0.547 62 G N 0.645 109.375 108.800 -0.117 0.000 2.225 62 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.264 62 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.264 62 G C -0.169 174.662 174.900 -0.114 0.000 1.060 62 G CA 0.026 45.060 45.100 -0.109 0.000 0.833 62 G HN 0.798 nan 8.290 nan 0.000 0.498 63 I N 0.112 120.633 120.570 -0.082 0.000 2.441 63 I HA 0.260 4.430 4.170 -0.001 0.000 0.287 63 I C 0.751 176.830 176.117 -0.064 0.000 1.049 63 I CA -0.115 61.164 61.300 -0.034 0.000 1.381 63 I CB 1.425 39.436 38.000 0.018 0.000 1.409 63 I HN 0.287 nan 8.210 nan 0.000 0.523 64 Q N 5.678 125.424 119.800 -0.091 0.000 2.307 64 Q HA 0.437 4.776 4.340 -0.001 0.000 0.262 64 Q C -1.415 174.505 176.000 -0.132 0.000 0.961 64 Q CA -0.706 55.027 55.803 -0.116 0.000 0.882 64 Q CB 1.967 30.605 28.738 -0.168 0.000 1.264 64 Q HN 0.481 nan 8.270 nan 0.000 0.446 65 V N 5.027 124.889 119.914 -0.086 0.000 2.465 65 V HA 0.382 4.502 4.120 -0.001 0.000 0.279 65 V C -0.089 175.983 176.094 -0.036 0.000 1.045 65 V CA -0.295 61.965 62.300 -0.067 0.000 0.938 65 V CB 1.233 33.038 31.823 -0.029 0.000 0.986 65 V HN 0.726 nan 8.190 nan 0.000 0.467 66 R N 5.335 125.804 120.500 -0.053 0.000 2.288 66 R HA 0.547 4.886 4.340 -0.001 0.000 0.326 66 R C -1.134 175.228 176.300 0.103 0.000 0.959 66 R CA -0.713 55.411 56.100 0.040 0.000 0.834 66 R CB 1.217 31.419 30.300 -0.163 0.000 1.157 66 R HN 0.438 nan 8.270 nan 0.000 0.470 70 E N 0.559 120.865 120.200 0.176 0.000 2.301 70 E HA 0.371 4.720 4.350 -0.001 0.000 0.275 70 E C 0.069 176.856 176.600 0.312 0.000 1.030 70 E CA -0.206 56.318 56.400 0.208 0.000 0.852 70 E CB 2.564 32.340 29.700 0.126 0.000 1.060 70 E HN 0.214 nan 8.360 nan 0.000 0.401 71 D N 1.126 121.673 120.400 0.245 0.000 3.061 71 D HA -0.062 4.578 4.640 -0.001 0.000 0.243 71 D C 0.009 176.510 176.300 0.335 0.000 1.572 71 D CA -0.078 54.088 54.000 0.276 0.000 1.269 71 D CB 0.237 41.118 40.800 0.135 0.000 1.023 71 D HN 0.232 nan 8.370 nan 0.000 0.280 72 N N 1.097 119.902 118.700 0.176 0.000 2.405 72 N HA 0.045 4.785 4.740 -0.001 0.000 0.260 72 N C 1.107 176.630 175.510 0.022 0.000 1.152 72 N CA -0.000 53.122 53.050 0.120 0.000 0.948 72 N CB 0.561 39.095 38.487 0.077 0.000 1.111 72 N HN 0.421 nan 8.380 nan 0.000 0.485 73 I N 0.340 120.840 120.570 -0.117 0.000 3.444 73 I HA 0.080 4.249 4.170 -0.001 0.000 0.287 73 I C 0.547 176.581 176.117 -0.138 0.000 1.302 73 I CA 0.446 61.574 61.300 -0.287 0.000 1.368 73 I CB -0.074 37.509 38.000 -0.696 0.000 1.048 73 I HN 0.199 nan 8.210 nan 0.000 0.487 74 N N 0.756 119.423 118.700 -0.056 0.000 2.205 74 N HA 0.265 5.005 4.740 -0.001 0.000 0.201 74 N C -0.412 175.105 175.510 0.012 0.000 1.128 74 N CA 0.282 53.321 53.050 -0.018 0.000 0.867 74 N CB 1.739 40.223 38.487 -0.005 0.000 0.996 74 N HN 0.170 nan 8.380 nan 0.000 0.503 75 V N 1.085 121.013 119.914 0.024 0.000 2.686 75 V HA 0.329 4.449 4.120 -0.001 0.000 0.306 75 V C -0.076 176.045 176.094 0.045 0.000 1.065 75 V CA -0.903 61.417 62.300 0.033 0.000 0.894 75 V CB 2.707 34.548 31.823 0.030 0.000 1.004 75 V HN -0.298 nan 8.190 nan 0.000 0.424 76 V N 4.163 124.101 119.914 0.040 0.000 2.427 76 V HA 0.239 4.359 4.120 -0.001 0.000 0.268 76 V C 0.891 176.987 176.094 0.003 0.000 1.046 76 V CA 0.198 62.511 62.300 0.021 0.000 0.970 76 V CB 0.768 32.590 31.823 -0.002 0.000 1.001 76 V HN 1.037 nan 8.190 nan 0.000 0.476 77 E N 3.345 123.546 120.200 0.002 0.000 2.473 77 E HA 0.305 4.654 4.350 -0.001 0.000 0.204 77 E C 1.536 178.130 176.600 -0.011 0.000 0.994 77 E CA 0.623 57.025 56.400 0.003 0.000 0.945 77 E CB 0.941 30.654 29.700 0.022 0.000 0.990 77 E HN 1.020 nan 8.360 nan 0.000 0.493 78 G N 1.399 110.179 108.800 -0.034 0.000 2.229 78 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.189 78 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.189 78 G C 0.608 175.479 174.900 -0.048 0.000 1.000 78 G CA -0.210 44.864 45.100 -0.044 0.000 0.663 78 G HN 0.120 nan 8.290 nan 0.000 0.493 79 N N 0.744 119.421 118.700 -0.037 0.000 2.177 79 N HA 0.184 4.924 4.740 -0.001 0.000 0.218 79 N C -0.016 175.470 175.510 -0.040 0.000 1.182 79 N CA 0.121 53.154 53.050 -0.029 0.000 0.882 79 N CB 0.804 39.291 38.487 -0.002 0.000 1.052 79 N HN 0.509 nan 8.380 nan 0.000 0.519 80 E N 1.155 121.301 120.200 -0.091 0.000 2.383 80 E HA 0.160 4.509 4.350 -0.001 0.000 0.264 80 E C -0.173 176.318 176.600 -0.182 0.000 1.050 80 E CA 0.405 56.731 56.400 -0.124 0.000 0.896 80 E CB 0.815 30.330 29.700 -0.308 0.000 0.982 80 E HN 0.067 nan 8.360 nan 0.000 0.424 81 Q N 1.669 121.431 119.800 -0.063 0.000 2.310 81 Q HA 0.399 4.739 4.340 -0.001 0.000 0.270 81 Q C -1.240 174.867 176.000 0.177 0.000 1.025 81 Q CA -0.657 55.123 55.803 -0.039 0.000 0.772 81 Q CB 1.323 30.066 28.738 0.008 0.000 1.253 81 Q HN 0.359 nan 8.270 nan 0.000 0.450 82 F N 3.307 123.238 119.950 -0.031 0.000 2.388 82 F HA 0.553 5.080 4.527 -0.001 0.000 0.358 82 F C -0.081 175.694 175.800 -0.041 0.000 1.122 82 F CA -1.277 56.698 58.000 -0.041 0.000 1.056 82 F CB 0.723 39.696 39.000 -0.045 0.000 1.155 82 F HN 0.342 nan 8.300 nan 0.000 0.461 83 I N 2.112 122.759 120.570 0.128 0.000 2.512 83 I HA 0.240 4.409 4.170 -0.001 0.000 0.287 83 I C -0.096 176.018 176.117 -0.005 0.000 1.069 83 I CA -0.530 60.795 61.300 0.042 0.000 1.056 83 I CB 2.060 40.069 38.000 0.015 0.000 1.229 83 I HN 0.326 nan 8.210 nan 0.000 0.429 84 S N 3.784 119.473 115.700 -0.019 0.000 2.572 84 S HA 0.422 4.892 4.470 -0.001 0.000 0.279 84 S C 0.401 174.964 174.600 -0.061 0.000 1.341 84 S CA -0.625 57.548 58.200 -0.043 0.000 1.043 84 S CB 1.089 64.265 63.200 -0.040 0.000 0.887 84 S HN 0.687 nan 8.310 nan 0.000 0.516 85 A N 1.929 124.709 122.820 -0.066 0.000 2.401 85 A HA 0.398 4.717 4.320 -0.001 0.000 0.259 85 A C 1.245 178.780 177.584 -0.081 0.000 1.103 85 A CA -0.220 51.767 52.037 -0.083 0.000 0.789 85 A CB 0.143 19.107 19.000 -0.059 0.000 1.035 85 A HN 0.916 nan 8.150 nan 0.000 0.491 86 S N 1.122 116.753 115.700 -0.115 0.000 2.486 86 S HA 0.210 4.679 4.470 -0.001 0.000 0.220 86 S C 0.501 175.060 174.600 -0.068 0.000 1.011 86 S CA 0.648 58.792 58.200 -0.093 0.000 0.921 86 S CB -0.052 63.077 63.200 -0.119 0.000 0.785 86 S HN 0.789 nan 8.310 nan 0.000 0.517 87 K N 0.652 121.006 120.400 -0.078 0.000 2.587 87 K HA 0.457 4.777 4.320 -0.001 0.000 0.276 87 K C -1.715 174.901 176.600 0.028 0.000 0.956 87 K CA -0.261 56.017 56.287 -0.015 0.000 0.857 87 K CB 1.844 34.330 32.500 -0.022 0.000 1.431 87 K HN 0.265 nan 8.250 nan 0.000 0.420 88 S N 2.345 118.108 115.700 0.105 0.000 2.595 88 S HA 0.735 5.205 4.470 -0.001 0.000 0.281 88 S C -0.794 173.924 174.600 0.195 0.000 1.117 88 S CA -0.824 57.480 58.200 0.173 0.000 0.873 88 S CB 1.207 64.543 63.200 0.227 0.000 1.108 88 S HN 0.495 nan 8.310 nan 0.000 0.477 89 I N 1.941 122.651 120.570 0.234 0.000 2.540 89 I HA 0.276 4.446 4.170 -0.001 0.000 0.280 89 I C -0.872 175.412 176.117 0.279 0.000 1.083 89 I CA -0.852 60.588 61.300 0.234 0.000 1.080 89 I CB 1.929 40.080 38.000 0.252 0.000 1.205 89 I HN 0.455 nan 8.210 nan 0.000 0.459 90 V N 4.890 124.900 119.914 0.160 0.000 2.715 90 V HA 0.044 4.163 4.120 -0.001 0.000 0.299 90 V C 0.830 177.004 176.094 0.134 0.000 1.054 90 V CA -0.189 62.172 62.300 0.101 0.000 1.077 90 V CB 0.721 32.523 31.823 -0.035 0.000 0.972 90 V HN 0.606 nan 8.190 nan 0.000 0.484 91 H N 7.759 126.778 119.070 -0.084 0.000 3.038 91 H HA 0.005 4.560 4.556 -0.001 0.000 0.338 91 H C -1.407 173.831 175.328 -0.150 0.000 1.041 91 H CA -0.844 54.972 56.048 -0.387 0.000 1.394 91 H CB 1.516 30.907 29.762 -0.618 0.000 1.357 91 H HN 0.418 nan 8.280 nan 0.000 0.600 92 P HA -0.092 nan 4.420 nan 0.000 0.219 92 P C 0.646 177.949 177.300 0.005 0.000 1.146 92 P CA 1.015 64.001 63.100 -0.190 0.000 0.808 92 P CB 0.395 31.953 31.700 -0.236 0.000 0.779 93 S N -1.978 113.852 115.700 0.217 0.000 2.575 93 S HA 0.095 4.565 4.470 -0.001 0.000 0.237 93 S C 0.211 174.924 174.600 0.189 0.000 0.975 93 S CA -0.615 57.704 58.200 0.200 0.000 0.960 93 S CB -0.809 62.511 63.200 0.200 0.000 0.822 93 S HN 0.090 nan 8.310 nan 0.000 0.472 94 Y N 4.028 124.375 120.300 0.079 0.000 2.717 94 Y HA 0.168 4.719 4.550 0.001 0.000 0.330 94 Y C 0.170 176.064 175.900 -0.010 0.000 1.217 94 Y CA -0.345 57.758 58.100 0.004 0.000 1.506 94 Y CB 0.168 38.632 38.460 0.007 0.000 1.268 94 Y HN 0.089 nan 8.280 nan 0.000 0.561 95 N N 3.687 122.062 118.700 -0.542 0.000 2.479 95 N HA 0.079 4.818 4.740 -0.001 0.000 0.261 95 N C 0.158 175.124 175.510 -0.906 0.000 0.979 95 N CA 0.265 52.963 53.050 -0.587 0.000 0.930 95 N CB 1.437 39.758 38.487 -0.276 0.000 1.172 95 N HN 0.765 nan 8.380 nan 0.000 0.499 96 S N 3.022 118.172 115.700 -0.916 0.000 2.515 96 S HA -0.007 4.463 4.470 -0.001 0.000 0.231 96 S C 1.108 175.526 174.600 -0.303 0.000 0.987 96 S CA 0.379 58.217 58.200 -0.603 0.000 0.936 96 S CB 0.071 63.113 63.200 -0.265 0.000 0.766 96 S HN 0.494 nan 8.310 nan 0.000 0.528 97 N N 2.250 120.780 118.700 -0.284 0.000 2.173 97 N HA -0.034 4.706 4.740 -0.001 0.000 0.184 97 N C 1.952 177.300 175.510 -0.270 0.000 1.025 97 N CA 2.059 54.975 53.050 -0.224 0.000 0.852 97 N CB -0.775 37.607 38.487 -0.176 0.000 0.998 97 N HN 0.798 nan 8.380 nan 0.000 0.427 98 T N -1.458 112.931 114.554 -0.275 0.000 3.057 98 T HA 0.246 4.596 4.350 -0.001 0.000 0.254 98 T C 1.065 175.558 174.700 -0.345 0.000 1.094 98 T CA -0.057 61.867 62.100 -0.293 0.000 1.088 98 T CB 0.032 68.785 68.868 -0.191 0.000 0.934 98 T HN 0.192 nan 8.240 nan 0.000 0.497 99 L N -0.081 120.978 121.223 -0.275 0.000 4.429 99 L HA -0.177 4.162 4.340 -0.001 0.000 0.422 99 L C 0.160 177.058 176.870 0.047 0.000 1.149 99 L CA 0.154 54.941 54.840 -0.088 0.000 0.972 99 L CB -2.533 39.406 42.059 -0.199 0.000 2.059 99 L HN 0.372 nan 8.230 nan 0.000 0.870 100 N N 2.216 120.903 118.700 -0.020 0.000 2.492 100 N HA 0.111 4.851 4.740 -0.001 0.000 0.262 100 N C 0.713 176.277 175.510 0.089 0.000 1.202 100 N CA 0.669 53.744 53.050 0.041 0.000 0.926 100 N CB 0.279 38.765 38.487 -0.002 0.000 1.078 100 N HN 0.257 nan 8.380 nan 0.000 0.454 101 N N 1.068 119.810 118.700 0.070 0.000 2.780 101 N HA -0.216 4.523 4.740 -0.001 0.000 0.247 101 N C -1.321 174.153 175.510 -0.060 0.000 1.076 101 N CA 0.402 53.393 53.050 -0.097 0.000 0.688 101 N CB -1.146 37.197 38.487 -0.239 0.000 0.957 101 N HN 0.649 nan 8.380 nan 0.000 0.551 102 D N 1.349 121.753 120.400 0.007 0.000 2.608 102 D HA 0.433 5.073 4.640 -0.001 0.000 0.224 102 D C -0.026 176.174 176.300 -0.167 0.000 1.123 102 D CA 0.041 54.042 54.000 0.000 0.000 1.030 102 D CB -0.202 40.717 40.800 0.198 0.000 1.093 102 D HN 0.509 nan 8.370 nan 0.000 0.497 103 I N 2.359 122.756 120.570 -0.287 0.000 2.752 103 I HA 0.391 4.561 4.170 -0.001 0.000 0.295 103 I C -1.364 174.715 176.117 -0.064 0.000 1.219 103 I CA -0.822 60.352 61.300 -0.211 0.000 1.030 103 I CB 1.440 39.194 38.000 -0.411 0.000 1.259 103 I HN 0.165 nan 8.210 nan 0.000 0.423 104 M N 6.221 125.870 119.600 0.081 0.000 2.618 104 M HA 0.627 5.107 4.480 -0.001 0.000 0.281 104 M C -2.205 174.262 176.300 0.277 0.000 1.267 104 M CA -0.896 54.543 55.300 0.231 0.000 0.845 104 M CB 2.439 35.121 32.600 0.136 0.000 1.732 104 M HN 0.417 nan 8.290 nan 0.000 0.461 105 L N 1.903 123.314 121.223 0.314 0.000 2.346 105 L HA 0.710 5.050 4.340 -0.001 0.000 0.274 105 L C -1.187 175.885 176.870 0.336 0.000 1.007 105 L CA -0.741 54.278 54.840 0.299 0.000 0.818 105 L CB 2.350 44.516 42.059 0.179 0.000 1.284 105 L HN 0.671 nan 8.230 nan 0.000 0.424 106 I N 2.655 123.413 120.570 0.312 0.000 2.447 106 I HA 0.341 4.510 4.170 -0.001 0.000 0.287 106 I C -0.437 175.622 176.117 -0.097 0.000 1.023 106 I CA -0.587 60.786 61.300 0.122 0.000 1.083 106 I CB 2.056 40.097 38.000 0.069 0.000 1.245 106 I HN 0.482 nan 8.210 nan 0.000 0.434 107 K N 6.829 126.948 120.400 -0.468 0.000 2.183 107 K HA 0.577 4.896 4.320 -0.001 0.000 0.274 107 K C -0.900 175.411 176.600 -0.483 0.000 1.009 107 K CA -0.588 55.114 56.287 -0.974 0.000 0.888 107 K CB 1.083 32.767 32.500 -1.360 0.000 1.078 107 K HN 0.550 nan 8.250 nan 0.000 0.459 108 L N 4.825 125.793 121.223 -0.425 0.000 2.371 108 L HA 0.168 4.508 4.340 -0.001 0.000 0.272 108 L C 1.379 178.126 176.870 -0.206 0.000 1.124 108 L CA -0.231 54.471 54.840 -0.232 0.000 0.816 108 L CB 0.900 42.864 42.059 -0.157 0.000 1.129 108 L HN 0.716 nan 8.230 nan 0.000 0.448 109 K N 0.876 121.196 120.400 -0.132 0.000 2.209 109 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 109 K C 0.516 177.067 176.600 -0.082 0.000 1.048 109 K CA 1.034 57.261 56.287 -0.100 0.000 0.940 109 K CB 0.083 32.543 32.500 -0.066 0.000 0.729 109 K HN 0.776 nan 8.250 nan 0.000 0.451 110 S N -0.995 114.662 115.700 -0.072 0.000 2.595 110 S HA 0.641 5.111 4.470 -0.001 0.000 0.281 110 S C -0.781 173.790 174.600 -0.050 0.000 1.117 110 S CA -1.209 56.961 58.200 -0.051 0.000 0.873 110 S CB 2.079 65.261 63.200 -0.031 0.000 1.108 110 S HN 0.107 nan 8.310 nan 0.000 0.477 111 A N 1.336 124.136 122.820 -0.033 0.000 2.440 111 A HA 0.683 5.002 4.320 -0.001 0.000 0.251 111 A C 0.794 178.374 177.584 -0.006 0.000 1.089 111 A CA -0.087 51.938 52.037 -0.019 0.000 0.779 111 A CB -0.600 18.398 19.000 -0.002 0.000 1.022 111 A HN 1.669 nan 8.150 nan 0.000 0.492 112 A N 2.548 125.371 122.820 0.004 0.000 2.445 112 A HA 0.478 4.797 4.320 -0.001 0.000 0.242 112 A C 0.694 178.288 177.584 0.017 0.000 1.075 112 A CA -0.000 52.046 52.037 0.015 0.000 0.777 112 A CB -0.047 18.971 19.000 0.030 0.000 1.013 112 A HN 0.933 nan 8.150 nan 0.000 0.493 113 S N 1.593 117.301 115.700 0.013 0.000 2.416 113 S HA 0.404 4.874 4.470 -0.001 0.000 0.287 113 S C -0.180 174.432 174.600 0.020 0.000 1.139 113 S CA -0.230 57.978 58.200 0.012 0.000 1.058 113 S CB -0.193 63.009 63.200 0.003 0.000 0.967 113 S HN 0.480 nan 8.310 nan 0.000 0.495 114 L N 4.747 125.986 121.223 0.026 0.000 2.312 114 L HA 0.548 4.888 4.340 -0.001 0.000 0.281 114 L C 0.220 177.107 176.870 0.027 0.000 1.070 114 L CA -0.490 54.370 54.840 0.033 0.000 0.805 114 L CB 0.636 42.719 42.059 0.041 0.000 1.174 114 L HN 0.733 nan 8.230 nan 0.000 0.434 115 N N -1.082 117.635 118.700 0.029 0.000 3.308 115 N HA 0.146 4.885 4.740 -0.001 0.000 0.276 115 N C 0.275 175.802 175.510 0.029 0.000 1.533 115 N CA -0.272 52.792 53.050 0.023 0.000 0.878 115 N CB 0.536 39.032 38.487 0.016 0.000 1.566 115 N HN 0.318 nan 8.380 nan 0.000 0.546 116 S N -0.421 115.294 115.700 0.025 0.000 2.383 116 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 116 S C 1.359 175.977 174.600 0.029 0.000 1.030 116 S CA 0.859 59.075 58.200 0.028 0.000 1.002 116 S CB -0.476 62.737 63.200 0.022 0.000 0.829 116 S HN 0.558 nan 8.310 nan 0.000 0.467 117 R N 0.216 120.730 120.500 0.023 0.000 2.246 117 R HA 0.296 4.635 4.340 -0.001 0.000 0.199 117 R C -0.509 175.806 176.300 0.024 0.000 0.984 117 R CA 0.337 56.449 56.100 0.019 0.000 1.015 117 R CB 0.273 30.582 30.300 0.015 0.000 0.930 117 R HN 0.272 nan 8.270 nan 0.000 0.475 118 V N 0.972 120.907 119.914 0.035 0.000 2.447 118 V HA 0.636 4.756 4.120 -0.001 0.000 0.292 118 V C -0.761 175.371 176.094 0.063 0.000 1.021 118 V CA -0.758 61.571 62.300 0.048 0.000 0.850 118 V CB 1.447 33.297 31.823 0.044 0.000 1.005 118 V HN 0.187 nan 8.190 nan 0.000 0.426 119 A N 3.423 126.298 122.820 0.091 0.000 2.574 119 A HA 0.885 5.205 4.320 -0.001 0.000 0.297 119 A C -0.135 177.541 177.584 0.153 0.000 1.062 119 A CA -0.356 51.746 52.037 0.108 0.000 0.686 119 A CB 1.940 21.007 19.000 0.111 0.000 1.285 119 A HN 0.987 nan 8.150 nan 0.000 0.403 120 S N 0.395 116.168 115.700 0.122 0.000 2.603 120 S HA 0.614 5.084 4.470 -0.001 0.000 0.268 120 S C -0.076 174.582 174.600 0.096 0.000 1.317 120 S CA -0.215 58.056 58.200 0.120 0.000 1.012 120 S CB 0.791 64.042 63.200 0.085 0.000 0.926 120 S HN 1.252 nan 8.310 nan 0.000 0.539 121 I N 1.232 121.818 120.570 0.026 0.000 2.412 121 I HA 0.412 4.582 4.170 -0.001 0.000 0.296 121 I C 0.002 176.068 176.117 -0.085 0.000 0.987 121 I CA -0.138 61.077 61.300 -0.142 0.000 1.180 121 I CB 1.699 39.391 38.000 -0.513 0.000 1.340 121 I HN 0.788 nan 8.210 nan 0.000 0.455 122 S N 6.681 122.331 115.700 -0.083 0.000 2.562 122 S HA 0.371 4.840 4.470 -0.001 0.000 0.281 122 S C -0.025 174.545 174.600 -0.049 0.000 1.333 122 S CA -0.424 57.747 58.200 -0.049 0.000 1.052 122 S CB 0.175 63.351 63.200 -0.040 0.000 0.884 122 S HN 0.458 nan 8.310 nan 0.000 0.506 123 L N 4.359 125.569 121.223 -0.022 0.000 2.436 123 L HA 0.336 4.675 4.340 -0.001 0.000 0.265 123 L C -1.859 175.006 176.870 -0.007 0.000 1.168 123 L CA -1.962 52.875 54.840 -0.004 0.000 0.815 123 L CB 0.067 42.132 42.059 0.010 0.000 1.109 123 L HN 0.387 nan 8.230 nan 0.000 0.462 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -0.561 176.737 177.300 -0.003 0.000 1.231 124 P CA -0.371 62.725 63.100 -0.007 0.000 0.790 124 P CB 0.776 32.475 31.700 -0.002 0.000 0.951 128 c N 2.251 120.823 118.600 -0.046 0.000 2.676 128 c HA 0.756 5.326 4.570 -0.001 0.000 0.416 128 c C 1.529 175.560 174.090 -0.100 0.000 1.299 128 c CA 0.346 56.633 56.329 -0.070 0.000 2.048 128 c CB -0.348 42.124 42.510 -0.063 0.000 2.713 128 c HN 1.118 nan 8.230 nan 0.000 0.624 129 A N 3.190 125.915 122.820 -0.157 0.000 2.322 129 A HA 0.613 4.933 4.320 -0.001 0.000 0.269 129 A C 0.350 177.819 177.584 -0.192 0.000 1.094 129 A CA -0.087 51.842 52.037 -0.181 0.000 0.807 129 A CB 0.336 19.193 19.000 -0.238 0.000 1.047 129 A HN 0.895 nan 8.150 nan 0.000 0.487 133 G N 0.544 109.305 108.800 -0.066 0.000 2.234 133 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.235 133 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.235 133 G C 0.545 175.408 174.900 -0.061 0.000 0.997 133 G CA 0.601 45.666 45.100 -0.057 0.000 0.623 133 G HN 1.759 nan 8.290 nan 0.000 0.514 134 T N 1.628 116.135 114.554 -0.078 0.000 2.867 134 T HA 0.416 4.765 4.350 -0.001 0.000 0.297 134 T C 0.348 175.006 174.700 -0.070 0.000 0.989 134 T CA 0.621 62.675 62.100 -0.076 0.000 1.159 134 T CB 1.457 70.264 68.868 -0.102 0.000 0.928 134 T HN 0.501 nan 8.240 nan 0.000 0.538 135 Q N 1.976 121.750 119.800 -0.045 0.000 2.286 135 Q HA 0.402 4.741 4.340 -0.001 0.000 0.257 135 Q C -0.986 175.001 176.000 -0.022 0.000 0.941 135 Q CA -0.177 55.610 55.803 -0.027 0.000 0.912 135 Q CB 0.364 29.103 28.738 0.002 0.000 1.192 135 Q HN 0.803 nan 8.270 nan 0.000 0.410 136 c N 2.782 121.371 118.600 -0.018 0.000 2.848 136 c HA 0.678 5.247 4.570 -0.001 0.000 0.317 136 c C -1.090 173.012 174.090 0.021 0.000 1.260 136 c CA -1.010 55.312 56.329 -0.012 0.000 1.656 136 c CB 1.189 43.673 42.510 -0.043 0.000 2.174 136 c HN 0.847 nan 8.230 nan 0.000 0.479 137 L N 2.229 123.473 121.223 0.035 0.000 2.305 137 L HA 0.708 5.047 4.340 -0.001 0.000 0.284 137 L C -0.815 176.077 176.870 0.037 0.000 1.013 137 L CA 0.036 54.911 54.840 0.060 0.000 0.819 137 L CB 0.369 42.486 42.059 0.096 0.000 1.227 137 L HN 0.565 nan 8.230 nan 0.000 0.417 138 I N 4.136 124.714 120.570 0.012 0.000 2.441 138 I HA 0.637 4.807 4.170 -0.001 0.000 0.295 138 I C -0.302 175.793 176.117 -0.036 0.000 0.994 138 I CA -0.378 60.922 61.300 0.001 0.000 1.144 138 I CB 1.992 39.992 38.000 -0.001 0.000 1.314 138 I HN 0.725 nan 8.210 nan 0.000 0.445 139 S N 3.215 118.887 115.700 -0.047 0.000 2.588 139 S HA 1.006 5.476 4.470 -0.001 0.000 0.275 139 S C -0.536 173.963 174.600 -0.169 0.000 1.130 139 S CA -0.706 57.394 58.200 -0.167 0.000 0.855 139 S CB 2.508 65.567 63.200 -0.236 0.000 1.116 139 S HN 1.140 nan 8.310 nan 0.000 0.472 140 G N -0.231 108.378 108.800 -0.319 0.000 2.313 140 G HA2 0.374 4.334 3.960 -0.001 0.000 0.296 140 G HA3 0.374 4.334 3.960 -0.001 0.000 0.296 140 G C -1.429 173.254 174.900 -0.361 0.000 1.356 140 G CA -0.803 44.129 45.100 -0.280 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.552 141 W N 1.229 122.488 121.300 -0.069 0.000 3.067 141 W HA 0.406 5.065 4.660 -0.001 0.000 0.417 141 W C 1.025 177.569 176.519 0.042 0.000 1.029 141 W CA -0.084 57.180 57.345 -0.135 0.000 1.992 141 W CB 0.810 29.979 29.460 -0.485 0.000 1.122 141 W HN 0.793 nan 8.180 nan 0.000 0.681 142 G N 1.107 110.070 108.800 0.272 0.000 2.588 142 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.278 142 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.278 142 G C 0.004 174.928 174.900 0.040 0.000 1.307 142 G CA -0.447 44.835 45.100 0.303 0.000 1.016 142 G HN -0.063 nan 8.290 nan 0.000 0.503 143 N N -0.794 117.782 118.700 -0.207 0.000 2.407 143 N HA -0.003 4.736 4.740 -0.001 0.000 0.250 143 N C 1.452 176.825 175.510 -0.229 0.000 1.236 143 N CA 0.778 53.489 53.050 -0.566 0.000 0.879 143 N CB 0.965 39.152 38.487 -0.499 0.000 1.088 143 N HN 0.469 nan 8.380 nan 0.000 0.450 144 T N -0.690 113.737 114.554 -0.211 0.000 3.069 144 T HA 0.254 4.603 4.350 -0.001 0.000 0.252 144 T C 0.281 174.933 174.700 -0.079 0.000 1.053 144 T CA 0.107 62.145 62.100 -0.105 0.000 0.964 144 T CB 0.074 68.897 68.868 -0.075 0.000 1.005 144 T HN 0.342 nan 8.240 nan 0.000 0.532 145 K N 1.311 121.652 120.400 -0.098 0.000 2.259 145 K HA 0.463 4.783 4.320 -0.001 0.000 0.252 145 K C 0.683 177.260 176.600 -0.039 0.000 0.936 145 K CA -0.334 55.919 56.287 -0.057 0.000 0.810 145 K CB 1.935 34.402 32.500 -0.055 0.000 1.143 145 K HN 0.132 nan 8.250 nan 0.000 0.427 146 S N -0.138 115.552 115.700 -0.016 0.000 2.478 146 S HA 0.042 4.512 4.470 -0.001 0.000 0.222 146 S C 0.491 175.094 174.600 0.005 0.000 1.008 146 S CA -0.019 58.181 58.200 0.000 0.000 0.928 146 S CB 0.239 63.444 63.200 0.008 0.000 0.781 146 S HN 0.322 nan 8.310 nan 0.000 0.518 147 S N 0.954 116.654 115.700 0.000 0.000 2.605 147 S HA 0.728 5.198 4.470 -0.001 0.000 0.308 147 S C 0.323 174.924 174.600 0.002 0.000 1.113 147 S CA -0.269 57.935 58.200 0.006 0.000 1.049 147 S CB 1.203 64.408 63.200 0.007 0.000 1.001 147 S HN 1.022 nan 8.310 nan 0.000 0.480 148 G N 2.539 111.344 108.800 0.009 0.000 2.632 148 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.224 148 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.224 148 G C -0.702 174.195 174.900 -0.006 0.000 1.341 148 G CA -0.404 44.702 45.100 0.010 0.000 0.880 148 G HN 0.901 nan 8.290 nan 0.000 0.566 149 T N -0.097 114.454 114.554 -0.005 0.000 3.071 149 T HA 0.654 5.003 4.350 -0.001 0.000 0.311 149 T C -0.703 173.977 174.700 -0.034 0.000 1.042 149 T CA 0.426 62.509 62.100 -0.029 0.000 1.028 149 T CB 1.648 70.570 68.868 0.089 0.000 1.068 149 T HN 1.545 nan 8.240 nan 0.000 0.451 150 S N 2.549 118.154 115.700 -0.158 0.000 2.689 150 S HA 0.597 5.066 4.470 -0.001 0.000 0.274 150 S C -1.845 172.626 174.600 -0.216 0.000 1.176 150 S CA -0.590 57.561 58.200 -0.081 0.000 1.014 150 S CB 0.508 63.682 63.200 -0.043 0.000 1.071 150 S HN 0.553 nan 8.310 nan 0.000 0.478 151 Y N 4.789 125.120 120.300 0.052 0.000 2.328 151 Y HA 0.434 4.983 4.550 -0.001 0.000 0.337 151 Y C -1.290 174.649 175.900 0.066 0.000 1.008 151 Y CA -1.631 56.511 58.100 0.069 0.000 1.129 151 Y CB 1.455 39.962 38.460 0.079 0.000 1.185 151 Y HN 0.536 nan 8.280 nan 0.000 0.476 152 P HA 0.041 nan 4.420 nan 0.000 0.256 152 P C -0.042 177.340 177.300 0.137 0.000 1.384 152 P CA 0.258 63.428 63.100 0.117 0.000 0.879 152 P CB 0.430 32.169 31.700 0.066 0.000 1.403 153 D N -0.286 120.211 120.400 0.162 0.000 7.067 153 D HA -0.218 4.421 4.640 -0.001 0.000 0.205 153 D C 1.076 177.541 176.300 0.275 0.000 2.121 153 D CA 1.821 55.918 54.000 0.162 0.000 0.378 153 D CB -1.103 39.752 40.800 0.091 0.000 0.294 153 D HN 0.329 nan 8.370 nan 0.000 1.146 154 V N -1.951 118.104 119.914 0.235 0.000 2.834 154 V HA 0.543 4.663 4.120 -0.001 0.000 0.313 154 V C 0.279 176.403 176.094 0.050 0.000 1.060 154 V CA -1.264 61.172 62.300 0.226 0.000 0.989 154 V CB 1.924 33.805 31.823 0.096 0.000 1.041 154 V HN 0.025 nan 8.190 nan 0.000 0.459 155 L N 3.363 124.490 121.223 -0.159 0.000 2.455 155 L HA 0.398 4.738 4.340 -0.001 0.000 0.272 155 L C 0.221 176.816 176.870 -0.459 0.000 1.174 155 L CA 0.663 55.059 54.840 -0.740 0.000 0.869 155 L CB -0.043 41.557 42.059 -0.765 0.000 1.130 155 L HN 0.756 nan 8.230 nan 0.000 0.474 156 K N 3.976 124.085 120.400 -0.484 0.000 2.156 156 K HA 0.554 4.874 4.320 -0.001 0.000 0.250 156 K C -1.072 175.266 176.600 -0.436 0.000 0.955 156 K CA -0.433 55.629 56.287 -0.375 0.000 0.855 156 K CB 1.696 34.050 32.500 -0.243 0.000 1.101 156 K HN 0.598 nan 8.250 nan 0.000 0.434 157 c N 1.468 119.723 118.600 -0.575 0.000 2.802 157 c HA 0.669 5.238 4.570 -0.001 0.000 0.307 157 c C -1.143 172.655 174.090 -0.486 0.000 1.222 157 c CA -0.805 55.147 56.329 -0.627 0.000 1.580 157 c CB 1.506 43.391 42.510 -1.041 0.000 2.119 157 c HN 0.754 nan 8.230 nan 0.000 0.479 158 L N 2.610 123.746 121.223 -0.145 0.000 2.505 158 L HA 0.520 4.860 4.340 -0.001 0.000 0.266 158 L C -0.941 176.032 176.870 0.172 0.000 0.954 158 L CA -0.174 54.723 54.840 0.095 0.000 0.852 158 L CB 1.198 43.309 42.059 0.087 0.000 1.282 158 L HN 0.620 nan 8.230 nan 0.000 0.403 159 K N 4.068 124.629 120.400 0.267 0.000 2.227 159 K HA 0.850 5.169 4.320 -0.001 0.000 0.280 159 K C -0.847 175.894 176.600 0.236 0.000 1.041 159 K CA -0.289 56.120 56.287 0.203 0.000 0.905 159 K CB 1.484 34.091 32.500 0.177 0.000 1.068 159 K HN 0.724 nan 8.250 nan 0.000 0.470 160 A N 4.368 127.264 122.820 0.127 0.000 2.574 160 A HA 0.598 4.918 4.320 -0.001 0.000 0.297 160 A C -2.837 174.685 177.584 -0.103 0.000 1.062 160 A CA -1.525 50.519 52.037 0.012 0.000 0.686 160 A CB 1.621 20.631 19.000 0.017 0.000 1.285 160 A HN 0.428 nan 8.150 nan 0.000 0.403 161 P HA 0.495 nan 4.420 nan 0.000 0.284 161 P C -0.501 176.725 177.300 -0.124 0.000 1.258 161 P CA -0.332 62.675 63.100 -0.156 0.000 0.824 161 P CB 0.852 32.451 31.700 -0.169 0.000 1.038 162 I N 2.189 122.709 120.570 -0.083 0.000 2.648 162 I HA 0.048 4.218 4.170 -0.001 0.000 0.284 162 I C 0.878 176.979 176.117 -0.028 0.000 1.153 162 I CA 0.001 61.280 61.300 -0.035 0.000 1.426 162 I CB -0.054 37.849 38.000 -0.161 0.000 1.381 162 I HN 0.123 nan 8.210 nan 0.000 0.571 163 L N 5.216 126.461 121.223 0.035 0.000 2.375 163 L HA 0.317 4.657 4.340 -0.001 0.000 0.268 163 L C 0.681 177.572 176.870 0.034 0.000 1.058 163 L CA -0.670 54.182 54.840 0.021 0.000 0.803 163 L CB 1.425 43.505 42.059 0.035 0.000 1.212 163 L HN 0.693 nan 8.230 nan 0.000 0.451 164 S N -0.989 114.722 115.700 0.018 0.000 2.563 164 S HA -0.074 4.395 4.470 -0.001 0.000 0.284 164 S C 0.638 175.266 174.600 0.046 0.000 1.331 164 S CA -0.323 57.890 58.200 0.021 0.000 1.047 164 S CB 0.944 64.151 63.200 0.012 0.000 0.859 164 S HN 0.767 nan 8.310 nan 0.000 0.514 165 D N 2.044 122.472 120.400 0.047 0.000 2.133 165 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 165 D C 2.168 178.502 176.300 0.058 0.000 0.997 165 D CA 2.138 56.176 54.000 0.063 0.000 0.840 165 D CB -0.360 40.472 40.800 0.053 0.000 0.947 165 D HN 0.709 nan 8.370 nan 0.000 0.452 166 S N -0.646 115.078 115.700 0.040 0.000 2.368 166 S HA -0.210 4.260 4.470 -0.001 0.000 0.225 166 S C 2.162 176.784 174.600 0.036 0.000 1.030 166 S CA 1.582 59.803 58.200 0.036 0.000 0.999 166 S CB -0.915 62.299 63.200 0.024 0.000 0.844 166 S HN 0.362 nan 8.310 nan 0.000 0.459 167 S N 0.615 116.335 115.700 0.033 0.000 2.402 167 S HA -0.104 4.366 4.470 -0.001 0.000 0.229 167 S C 2.116 176.741 174.600 0.042 0.000 1.021 167 S CA 0.763 58.979 58.200 0.026 0.000 0.974 167 S CB -1.338 61.873 63.200 0.018 0.000 0.800 167 S HN 0.681 nan 8.310 nan 0.000 0.484 168 c N 2.102 120.745 118.600 0.071 0.000 2.446 168 c HA 0.096 4.666 4.570 -0.001 0.000 0.277 168 c C 2.714 176.892 174.090 0.148 0.000 1.275 168 c CA 1.036 57.435 56.329 0.117 0.000 1.727 168 c CB -1.172 41.411 42.510 0.123 0.000 2.010 168 c HN 0.648 nan 8.230 nan 0.000 0.486 169 K N 0.450 120.918 120.400 0.114 0.000 2.097 169 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 169 K C 2.228 178.882 176.600 0.090 0.000 1.050 169 K CA 1.708 58.066 56.287 0.118 0.000 0.938 169 K CB -0.221 32.332 32.500 0.088 0.000 0.718 169 K HN 0.421 nan 8.250 nan 0.000 0.442 170 S N 0.893 116.623 115.700 0.051 0.000 2.383 170 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 170 S C 2.075 176.662 174.600 -0.021 0.000 1.026 170 S CA 1.144 59.355 58.200 0.018 0.000 0.981 170 S CB -0.128 63.076 63.200 0.006 0.000 0.818 170 S HN 0.423 nan 8.310 nan 0.000 0.472 171 A N -0.002 122.783 122.820 -0.058 0.000 1.969 171 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 171 A C 0.398 177.749 177.584 -0.388 0.000 1.169 171 A CA 0.998 52.884 52.037 -0.251 0.000 0.635 171 A CB -0.275 18.519 19.000 -0.343 0.000 0.810 171 A HN 0.529 nan 8.150 nan 0.000 0.445 172 Y N -0.494 119.842 120.300 0.060 0.000 2.584 172 Y HA 0.335 4.884 4.550 -0.002 0.000 0.358 172 Y C -2.717 173.248 175.900 0.110 0.000 1.028 172 Y CA -3.371 54.799 58.100 0.118 0.000 1.148 172 Y CB 0.374 38.947 38.460 0.188 0.000 1.126 172 Y HN 0.091 nan 8.280 nan 0.000 0.658 173 P HA 0.073 nan 4.420 nan 0.000 0.262 173 P C 1.063 178.439 177.300 0.128 0.000 1.182 173 P CA 1.516 64.688 63.100 0.121 0.000 0.761 173 P CB 0.781 32.524 31.700 0.072 0.000 0.795 174 G N 2.866 111.728 108.800 0.103 0.000 2.162 174 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 174 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 174 G C 0.647 175.596 174.900 0.082 0.000 0.976 174 G CA 0.412 45.558 45.100 0.076 0.000 0.655 174 G HN 0.582 nan 8.290 nan 0.000 0.533 175 Q N -1.065 118.822 119.800 0.145 0.000 2.245 175 Q HA 0.365 4.704 4.340 -0.001 0.000 0.250 175 Q C 0.563 176.697 176.000 0.224 0.000 0.830 175 Q CA -0.170 55.725 55.803 0.155 0.000 0.950 175 Q CB 1.151 30.035 28.738 0.243 0.000 1.124 175 Q HN 0.479 nan 8.270 nan 0.000 0.502 176 I N 2.737 123.435 120.570 0.213 0.000 2.304 176 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 176 I C 0.790 176.988 176.117 0.135 0.000 1.018 176 I CA 0.031 61.448 61.300 0.196 0.000 1.260 176 I CB 0.662 38.763 38.000 0.168 0.000 1.390 176 I HN 0.078 nan 8.210 nan 0.000 0.475 177 T N 1.625 116.258 114.554 0.130 0.000 2.862 177 T HA 0.210 4.560 4.350 -0.001 0.000 0.276 177 T C 1.285 176.041 174.700 0.093 0.000 0.974 177 T CA -0.177 61.980 62.100 0.093 0.000 0.966 177 T CB 1.174 70.088 68.868 0.078 0.000 1.072 177 T HN 0.585 nan 8.240 nan 0.000 0.538 178 S N 0.256 115.997 115.700 0.067 0.000 2.547 178 S HA -0.059 4.411 4.470 -0.001 0.000 0.235 178 S C 0.976 175.620 174.600 0.072 0.000 0.980 178 S CA 0.241 58.476 58.200 0.059 0.000 0.941 178 S CB -0.650 62.566 63.200 0.025 0.000 0.763 178 S HN 0.714 nan 8.310 nan 0.000 0.532 179 N N 0.787 119.547 118.700 0.099 0.000 2.251 179 N HA 0.381 5.120 4.740 -0.001 0.000 0.217 179 N C -0.486 175.148 175.510 0.207 0.000 1.124 179 N CA 0.218 53.360 53.050 0.153 0.000 0.843 179 N CB 0.346 38.941 38.487 0.180 0.000 1.024 179 N HN 0.524 nan 8.380 nan 0.000 0.501 180 M N 0.296 120.005 119.600 0.181 0.000 2.550 180 M HA 0.471 4.950 4.480 -0.001 0.000 0.292 180 M C -1.278 175.146 176.300 0.207 0.000 1.221 180 M CA -1.018 54.365 55.300 0.139 0.000 0.873 180 M CB 2.588 35.252 32.600 0.107 0.000 1.727 180 M HN -0.041 nan 8.290 nan 0.000 0.459 181 F N -1.101 118.892 119.950 0.072 0.000 2.626 181 F HA 0.880 5.406 4.527 -0.002 0.000 0.311 181 F C -1.211 174.633 175.800 0.074 0.000 1.088 181 F CA -1.068 56.968 58.000 0.061 0.000 0.949 181 F CB 0.731 39.766 39.000 0.058 0.000 1.322 181 F HN 0.519 nan 8.300 nan 0.000 0.461 182 c N 0.931 119.681 118.600 0.250 0.000 2.464 182 c HA 0.975 5.544 4.570 -0.001 0.000 0.398 182 c C 1.048 175.334 174.090 0.328 0.000 1.451 182 c CA 0.647 57.079 56.329 0.172 0.000 1.986 182 c CB 0.542 43.121 42.510 0.116 0.000 2.004 182 c HN 1.515 nan 8.230 nan 0.000 0.530 183 G N 0.033 108.770 108.800 -0.106 0.000 2.475 183 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.223 183 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.223 183 G C -1.488 173.126 174.900 -0.477 0.000 1.201 183 G CA -0.181 44.821 45.100 -0.163 0.000 0.962 183 G HN 0.695 nan 8.290 nan 0.000 0.586 184 Y N 0.057 120.391 120.300 0.057 0.000 2.332 184 Y HA 0.558 5.108 4.550 -0.000 0.000 0.325 184 Y C 1.293 177.210 175.900 0.027 0.000 1.054 184 Y CA -0.782 57.340 58.100 0.037 0.000 1.119 184 Y CB 1.582 40.062 38.460 0.033 0.000 1.168 184 Y HN 0.452 nan 8.280 nan 0.000 0.439 185 L N 1.979 123.276 121.223 0.122 0.000 2.265 185 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 185 L C 2.291 179.202 176.870 0.070 0.000 1.117 185 L CA 1.244 56.125 54.840 0.068 0.000 0.782 185 L CB -0.087 41.992 42.059 0.033 0.000 0.914 185 L HN 0.735 nan 8.230 nan 0.000 0.441 186 E N 0.530 120.790 120.200 0.099 0.000 2.008 186 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 186 E C 1.704 178.334 176.600 0.051 0.000 0.986 186 E CA 1.460 57.898 56.400 0.063 0.000 0.807 186 E CB -0.323 29.412 29.700 0.058 0.000 0.766 186 E HN 0.312 nan 8.360 nan 0.000 0.450 187 G N 1.036 109.849 108.800 0.022 0.000 2.253 187 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.209 187 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.209 187 G C 0.195 175.087 174.900 -0.013 0.000 0.997 187 G CA 0.127 45.222 45.100 -0.008 0.000 0.640 187 G HN 0.259 nan 8.290 nan 0.000 0.496 188 K N 0.598 121.010 120.400 0.019 0.000 2.541 188 K HA 0.599 4.919 4.320 -0.001 0.000 0.250 188 K C -1.767 174.931 176.600 0.164 0.000 0.950 188 K CA -0.709 55.607 56.287 0.047 0.000 0.805 188 K CB 2.282 34.731 32.500 -0.086 0.000 1.166 188 K HN 0.156 nan 8.250 nan 0.000 0.430 189 D N 0.387 120.865 120.400 0.131 0.000 2.755 189 D HA 0.094 4.734 4.640 -0.001 0.000 0.277 189 D C -0.896 175.475 176.300 0.119 0.000 1.261 189 D CA -0.300 53.790 54.000 0.149 0.000 0.759 189 D CB 1.469 42.337 40.800 0.114 0.000 1.279 189 D HN 0.393 nan 8.370 nan 0.000 0.420 190 S N -0.278 115.510 115.700 0.147 0.000 2.634 190 S HA 0.717 5.187 4.470 -0.001 0.000 0.261 190 S C 0.189 174.835 174.600 0.077 0.000 1.271 190 S CA -0.373 57.898 58.200 0.118 0.000 0.985 190 S CB 1.304 64.612 63.200 0.181 0.000 0.968 190 S HN 0.721 nan 8.310 nan 0.000 0.568 191 C N -0.404 118.945 119.300 0.082 0.000 3.293 191 C HA 0.514 4.974 4.460 -0.001 0.000 0.362 191 C C -1.319 173.750 174.990 0.131 0.000 1.539 191 C CA -0.526 58.539 59.018 0.078 0.000 1.201 191 C CB 0.800 28.564 27.740 0.040 0.000 1.770 191 C HN 1.021 nan 8.230 nan 0.000 0.440 192 Q N 0.749 120.637 119.800 0.147 0.000 2.304 192 Q HA 0.394 4.734 4.340 -0.001 0.000 0.315 192 Q C 1.069 177.268 176.000 0.332 0.000 1.075 192 Q CA 2.248 58.187 55.803 0.226 0.000 0.988 192 Q CB 0.056 28.936 28.738 0.237 0.000 1.146 192 Q HN 1.570 nan 8.270 nan 0.000 0.383 193 G N 2.538 111.546 108.800 0.347 0.000 2.241 193 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 193 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 193 G C 0.526 175.680 174.900 0.422 0.000 0.998 193 G CA 0.220 45.578 45.100 0.431 0.000 0.621 193 G HN 0.649 nan 8.290 nan 0.000 0.519 194 D N 1.021 121.597 120.400 0.293 0.000 2.333 194 D HA 0.167 4.806 4.640 -0.001 0.000 0.208 194 D C 1.407 177.827 176.300 0.199 0.000 0.984 194 D CA 0.761 54.900 54.000 0.232 0.000 0.873 194 D CB -0.008 40.890 40.800 0.163 0.000 0.935 194 D HN 0.373 nan 8.370 nan 0.000 0.521 195 S N -0.304 115.519 115.700 0.204 0.000 2.642 195 S HA 0.208 4.677 4.470 -0.001 0.000 0.308 195 S C 1.589 176.222 174.600 0.054 0.000 1.255 195 S CA 0.950 59.257 58.200 0.177 0.000 1.057 195 S CB 0.619 63.980 63.200 0.269 0.000 0.785 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.239 111.056 108.800 0.029 0.000 2.253 196 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.251 196 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.251 196 G C 0.425 175.367 174.900 0.070 0.000 0.998 196 G CA 0.057 45.155 45.100 -0.004 0.000 0.621 196 G HN 1.138 nan 8.290 nan 0.000 0.524 197 G N 0.609 109.478 108.800 0.114 0.000 2.588 197 G HA2 0.657 4.617 3.960 -0.001 0.000 0.281 197 G HA3 0.657 4.617 3.960 -0.001 0.000 0.281 197 G C -2.164 172.826 174.900 0.150 0.000 1.236 197 G CA -0.432 44.749 45.100 0.136 0.000 0.969 197 G HN 0.323 nan 8.290 nan 0.000 0.504 198 P HA 0.348 nan 4.420 nan 0.000 0.282 198 P C -0.846 176.524 177.300 0.117 0.000 1.249 198 P CA -0.425 62.775 63.100 0.165 0.000 0.806 198 P CB 1.900 33.773 31.700 0.288 0.000 0.984 199 V N 3.286 123.246 119.914 0.076 0.000 2.376 199 V HA 0.249 4.368 4.120 -0.001 0.000 0.287 199 V C 0.163 176.270 176.094 0.023 0.000 1.015 199 V CA -0.640 61.664 62.300 0.007 0.000 0.834 199 V CB 1.812 33.587 31.823 -0.080 0.000 1.001 199 V HN 0.264 nan 8.190 nan 0.000 0.428 200 V N 4.082 124.003 119.914 0.012 0.000 2.495 200 V HA 0.518 4.637 4.120 -0.001 0.000 0.298 200 V C -0.342 175.739 176.094 -0.021 0.000 1.031 200 V CA -0.312 61.968 62.300 -0.033 0.000 0.871 200 V CB 1.866 33.650 31.823 -0.064 0.000 0.988 200 V HN 0.986 nan 8.190 nan 0.000 0.432 201 c N 2.659 121.233 118.600 -0.044 0.000 2.397 201 c HA 0.514 5.084 4.570 -0.001 0.000 0.325 201 c C 0.872 174.936 174.090 -0.043 0.000 1.201 201 c CA -0.818 55.484 56.329 -0.044 0.000 1.377 201 c CB 0.546 43.013 42.510 -0.073 0.000 2.038 201 c HN 1.017 nan 8.230 nan 0.000 0.457 202 S N 1.364 117.047 115.700 -0.028 0.000 3.614 202 S HA -0.127 4.343 4.470 -0.001 0.000 0.360 202 S C 1.210 175.793 174.600 -0.029 0.000 1.023 202 S CA 1.674 59.860 58.200 -0.024 0.000 1.114 202 S CB -1.463 61.719 63.200 -0.030 0.000 0.907 202 S HN 2.440 nan 8.310 nan 0.000 0.470 203 G N -0.812 107.969 108.800 -0.033 0.000 2.148 203 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.254 203 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.254 203 G C -0.029 174.820 174.900 -0.086 0.000 0.981 203 G CA 0.823 45.893 45.100 -0.049 0.000 0.670 203 G HN 0.577 nan 8.290 nan 0.000 0.528 210 Q N 2.174 122.000 119.800 0.043 0.000 2.392 210 Q HA 0.503 4.843 4.340 -0.001 0.000 0.219 210 Q C 0.606 176.778 176.000 0.286 0.000 0.895 210 Q CA 0.830 56.684 55.803 0.085 0.000 0.929 210 Q CB 1.785 30.498 28.738 -0.042 0.000 1.077 210 Q HN 0.752 nan 8.270 nan 0.000 0.532 211 G N 0.187 109.161 108.800 0.290 0.000 2.672 211 G HA2 0.676 4.635 3.960 -0.001 0.000 0.292 211 G HA3 0.676 4.635 3.960 -0.001 0.000 0.292 211 G C -1.327 173.690 174.900 0.196 0.000 1.375 211 G CA -0.568 44.733 45.100 0.335 0.000 0.890 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.693 121.378 120.570 0.191 0.000 2.498 212 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 212 I C 0.016 176.274 176.117 0.234 0.000 1.032 212 I CA -1.085 60.319 61.300 0.174 0.000 1.073 212 I CB 2.372 40.437 38.000 0.108 0.000 1.251 212 I HN 0.139 nan 8.210 nan 0.000 0.426 213 V N 5.086 125.155 119.914 0.258 0.000 2.475 213 V HA -0.040 4.080 4.120 -0.001 0.000 0.292 213 V C 0.853 177.003 176.094 0.094 0.000 1.003 213 V CA 0.794 63.200 62.300 0.177 0.000 1.120 213 V CB 0.670 32.614 31.823 0.201 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.108 120.764 115.700 -0.073 0.000 3.066 214 S HA 0.355 4.824 4.470 -0.001 0.000 0.235 214 S C -0.048 174.638 174.600 0.145 0.000 0.995 214 S CA 0.072 58.357 58.200 0.141 0.000 0.835 214 S CB 0.564 63.836 63.200 0.119 0.000 0.814 214 S HN 0.889 nan 8.310 nan 0.000 0.594 215 W N -0.208 120.922 121.300 -0.283 0.000 2.937 215 W HA 0.609 5.268 4.660 -0.001 0.000 0.360 215 W C -0.615 175.724 176.519 -0.299 0.000 1.215 215 W CA -0.501 56.681 57.345 -0.271 0.000 1.183 215 W CB 0.312 29.606 29.460 -0.275 0.000 1.458 215 W HN 0.604 nan 8.180 nan 0.000 0.574 216 G N 0.284 109.125 108.800 0.068 0.000 2.368 216 G HA2 0.413 4.372 3.960 -0.001 0.000 0.293 216 G HA3 0.413 4.372 3.960 -0.001 0.000 0.293 216 G C -1.870 173.171 174.900 0.235 0.000 1.467 216 G CA -0.192 44.878 45.100 -0.050 0.000 0.804 216 G HN 0.701 nan 8.290 nan 0.000 0.535 220 A N 0.004 122.859 122.820 0.059 0.000 2.610 220 A HA -0.162 4.158 4.320 -0.001 0.000 0.328 220 A C 0.893 178.505 177.584 0.047 0.000 1.522 220 A CA 2.203 54.274 52.037 0.057 0.000 1.053 220 A CB -1.263 17.762 19.000 0.041 0.000 0.907 220 A HN 0.563 nan 8.150 nan 0.000 0.438 221 Q N -0.197 119.631 119.800 0.048 0.000 2.259 221 Q HA 0.295 4.634 4.340 -0.001 0.000 0.246 221 Q C 0.377 176.393 176.000 0.026 0.000 0.920 221 Q CA -0.426 55.397 55.803 0.033 0.000 0.895 221 Q CB 0.774 29.532 28.738 0.033 0.000 1.220 221 Q HN 0.567 nan 8.270 nan 0.000 0.439 222 K N 1.558 121.967 120.400 0.015 0.000 2.484 222 K HA -0.133 4.187 4.320 -0.001 0.000 0.280 222 K C -0.303 176.286 176.600 -0.017 0.000 1.013 222 K CA 0.681 56.973 56.287 0.008 0.000 1.029 222 K CB -0.018 32.484 32.500 0.004 0.000 0.902 222 K HN 0.667 nan 8.250 nan 0.000 0.481 223 N N 1.792 120.478 118.700 -0.024 0.000 2.800 223 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 223 N C -1.270 174.146 175.510 -0.158 0.000 1.078 223 N CA 0.811 53.818 53.050 -0.072 0.000 0.804 223 N CB -0.292 38.152 38.487 -0.072 0.000 1.135 223 N HN 0.490 nan 8.380 nan 0.000 0.565 224 K N -0.061 120.276 120.400 -0.106 0.000 2.842 224 K HA 0.284 4.604 4.320 -0.001 0.000 0.176 224 K C -2.571 174.059 176.600 0.049 0.000 1.080 224 K CA -1.211 54.993 56.287 -0.139 0.000 0.954 224 K CB 1.480 33.953 32.500 -0.045 0.000 1.203 224 K HN 0.128 nan 8.250 nan 0.000 0.611 225 P HA 0.075 nan 4.420 nan 0.000 0.275 225 P C 0.440 177.786 177.300 0.076 0.000 1.266 225 P CA -0.203 62.960 63.100 0.106 0.000 0.793 225 P CB 0.764 32.519 31.700 0.092 0.000 1.074 226 G N -0.483 108.328 108.800 0.019 0.000 2.491 226 G HA2 0.402 4.361 3.960 -0.001 0.000 0.242 226 G HA3 0.402 4.361 3.960 -0.001 0.000 0.242 226 G C -0.552 174.029 174.900 -0.531 0.000 1.266 226 G CA -0.326 44.618 45.100 -0.260 0.000 0.844 226 G HN 0.329 nan 8.290 nan 0.000 0.571 227 V N 2.021 121.295 119.914 -1.066 0.000 2.459 227 V HA 0.495 4.614 4.120 -0.001 0.000 0.295 227 V C -0.967 174.385 176.094 -1.238 0.000 1.029 227 V CA -0.679 60.922 62.300 -1.165 0.000 0.874 227 V CB 1.035 31.722 31.823 -1.895 0.000 0.985 227 V HN 0.647 nan 8.190 nan 0.000 0.438 228 Y N 0.632 120.529 120.300 -0.671 0.000 2.477 228 Y HA 0.491 5.041 4.550 -0.001 0.000 0.347 228 Y C 0.734 176.352 175.900 -0.470 0.000 0.981 228 Y CA -0.852 56.871 58.100 -0.629 0.000 1.033 228 Y CB 2.023 39.846 38.460 -1.061 0.000 1.245 228 Y HN 0.557 nan 8.280 nan 0.000 0.455 229 T N 2.556 117.084 114.554 -0.043 0.000 2.870 229 T HA 0.065 4.415 4.350 -0.001 0.000 0.300 229 T C 0.037 174.875 174.700 0.229 0.000 0.989 229 T CA -0.485 61.667 62.100 0.088 0.000 1.139 229 T CB 0.200 69.105 68.868 0.060 0.000 0.920 229 T HN 0.392 nan 8.240 nan 0.000 0.537 230 K N 3.845 124.468 120.400 0.371 0.000 2.183 230 K HA 0.217 4.537 4.320 -0.001 0.000 0.272 230 K C 1.015 177.871 176.600 0.427 0.000 1.113 230 K CA -0.321 56.258 56.287 0.487 0.000 0.949 230 K CB -0.160 32.578 32.500 0.397 0.000 1.365 230 K HN 0.390 nan 8.250 nan 0.000 0.420 231 V N 3.284 123.432 119.914 0.390 0.000 2.469 231 V HA -0.353 3.767 4.120 -0.001 0.000 0.251 231 V C 2.343 178.606 176.094 0.282 0.000 1.064 231 V CA 1.922 64.442 62.300 0.366 0.000 1.066 231 V CB -0.941 31.027 31.823 0.241 0.000 0.667 231 V HN 1.011 nan 8.190 nan 0.000 0.461 232 c N 0.617 119.314 118.600 0.161 0.000 2.410 232 c HA -0.117 4.453 4.570 -0.001 0.000 0.281 232 c C 2.308 176.411 174.090 0.022 0.000 1.318 232 c CA 0.732 57.105 56.329 0.074 0.000 1.776 232 c CB -1.706 40.817 42.510 0.022 0.000 1.942 232 c HN 0.586 nan 8.230 nan 0.000 0.508 233 N N 0.300 118.965 118.700 -0.059 0.000 2.512 233 N HA -0.008 4.732 4.740 -0.001 0.000 0.183 233 N C 0.810 176.059 175.510 -0.436 0.000 1.073 233 N CA 1.151 54.014 53.050 -0.311 0.000 0.911 233 N CB -0.435 37.730 38.487 -0.538 0.000 0.964 233 N HN 0.769 nan 8.380 nan 0.000 0.447 234 Y N -1.128 119.249 120.300 0.130 0.000 2.481 234 Y HA 0.262 4.811 4.550 -0.001 0.000 0.247 234 Y C 1.843 177.898 175.900 0.259 0.000 1.151 234 Y CA -0.289 57.953 58.100 0.237 0.000 1.238 234 Y CB 0.179 38.803 38.460 0.274 0.000 1.179 234 Y HN -0.200 nan 8.280 nan 0.000 0.524 235 V N -0.798 119.251 119.914 0.225 0.000 2.343 235 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 235 V C 2.090 178.252 176.094 0.114 0.000 1.051 235 V CA 2.406 64.793 62.300 0.146 0.000 1.036 235 V CB -0.626 31.243 31.823 0.077 0.000 0.654 235 V HN 0.355 nan 8.190 nan 0.000 0.451 236 S N -1.317 114.455 115.700 0.121 0.000 2.368 236 S HA -0.250 4.220 4.470 -0.001 0.000 0.225 236 S C 1.506 176.187 174.600 0.134 0.000 1.030 236 S CA 1.761 60.018 58.200 0.094 0.000 0.999 236 S CB -0.485 62.764 63.200 0.083 0.000 0.844 236 S HN 0.800 nan 8.310 nan 0.000 0.459 237 W N 2.401 123.737 121.300 0.059 0.000 2.358 237 W HA -0.074 4.587 4.660 0.002 0.000 0.303 237 W C 1.645 178.168 176.519 0.006 0.000 1.208 237 W CA 1.008 58.390 57.345 0.062 0.000 1.274 237 W CB -0.527 29.044 29.460 0.186 0.000 1.138 237 W HN 0.190 nan 8.180 nan 0.000 0.515 238 I N 0.879 121.401 120.570 -0.081 0.000 2.179 238 I HA -0.352 3.818 4.170 -0.001 0.000 0.242 238 I C 2.473 178.332 176.117 -0.429 0.000 1.088 238 I CA 1.833 62.887 61.300 -0.410 0.000 1.357 238 I CB -0.646 37.286 38.000 -0.113 0.000 1.051 238 I HN -0.062 nan 8.210 nan 0.000 0.409 239 K N 0.510 120.774 120.400 -0.227 0.000 2.026 239 K HA -0.253 4.067 4.320 -0.001 0.000 0.208 239 K C 2.142 178.596 176.600 -0.245 0.000 1.048 239 K CA 1.869 58.028 56.287 -0.213 0.000 0.929 239 K CB -0.232 32.203 32.500 -0.107 0.000 0.713 239 K HN 0.406 nan 8.250 nan 0.000 0.439 240 Q N 0.492 120.168 119.800 -0.208 0.000 2.119 240 Q HA -0.081 4.258 4.340 -0.001 0.000 0.201 240 Q C 1.717 177.554 176.000 -0.273 0.000 0.972 240 Q CA 2.041 57.736 55.803 -0.180 0.000 0.847 240 Q CB -0.708 27.975 28.738 -0.091 0.000 0.903 240 Q HN 0.009 nan 8.270 nan 0.000 0.433 241 T N 1.117 115.389 114.554 -0.470 0.000 2.777 241 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 241 T C 1.769 176.128 174.700 -0.569 0.000 1.040 241 T CA 1.403 63.171 62.100 -0.553 0.000 1.141 241 T CB -0.257 68.050 68.868 -0.935 0.000 0.868 241 T HN 0.263 nan 8.240 nan 0.000 0.444 242 I N 1.374 121.491 120.570 -0.755 0.000 2.226 242 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 242 I C 2.853 178.778 176.117 -0.319 0.000 1.100 242 I CA 1.081 61.880 61.300 -0.834 0.000 1.374 242 I CB -0.428 37.031 38.000 -0.901 0.000 1.057 242 I HN 0.192 nan 8.210 nan 0.000 0.413 243 A N -0.698 121.980 122.820 -0.237 0.000 2.070 243 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 243 A C 2.205 179.754 177.584 -0.058 0.000 1.159 243 A CA 1.775 53.745 52.037 -0.111 0.000 0.656 243 A CB -0.281 18.660 19.000 -0.098 0.000 0.800 243 A HN 0.380 nan 8.150 nan 0.000 0.453 244 S N -0.475 115.182 115.700 -0.070 0.000 2.650 244 S HA 0.230 4.699 4.470 -0.001 0.000 0.240 244 S C 0.196 174.813 174.600 0.028 0.000 1.007 244 S CA -0.599 57.589 58.200 -0.020 0.000 0.984 244 S CB -0.014 63.167 63.200 -0.032 0.000 0.910 244 S HN 0.578 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.750 118.700 0.083 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.179 53.050 0.215 0.000 0.885 245 N CB 0.000 38.668 38.487 0.302 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667