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 1w2u_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRSLcELYGY WSGNGYELLN NLWGKDTATS GWQcTYLDGT NNGGIQWSTA DATA SEQUENCE WEWQGAPDNV KSYPYVGKQI QRGRKISDIN SMRTSVSWTY DRTDIRANVA DATA SEQUENCE YDVFTARDPD HPNWGGDYEL MIWLARYGGI YPIGTFHSQV NLAGRTWDLW DATA SEQUENCE TGYNGNMRVY SFLPPSGDIR DFSCDIKDFF NYLERNHGYP AREQNLIVYQ DATA SEQUENCE VGTECFTGGP ARFTCRDFRA DLW 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.099 176.117 -0.030 0.000 1.063 2 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 2 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 3 R N 1.491 121.964 120.500 -0.045 0.000 2.621 3 R HA 0.648 4.989 4.340 0.002 0.000 0.284 3 R C -1.353 174.969 176.300 0.037 0.000 0.998 3 R CA -0.371 55.716 56.100 -0.021 0.000 0.895 3 R CB 2.404 32.639 30.300 -0.108 0.000 1.195 3 R HN -0.074 nan 8.270 nan 0.000 0.450 4 S N 3.464 119.194 115.700 0.051 0.000 2.566 4 S HA 0.464 4.935 4.470 0.002 0.000 0.324 4 S C 0.040 174.591 174.600 -0.082 0.000 1.081 4 S CA -0.642 57.551 58.200 -0.011 0.000 1.105 4 S CB 0.781 64.057 63.200 0.126 0.000 0.981 4 S HN 0.338 nan 8.310 nan 0.000 0.464 5 L N 2.988 124.104 121.223 -0.178 0.000 2.417 5 L HA 0.317 4.658 4.340 0.002 0.000 0.258 5 L C 0.112 176.921 176.870 -0.101 0.000 1.088 5 L CA -0.437 54.351 54.840 -0.087 0.000 0.975 5 L CB -0.073 41.944 42.059 -0.072 0.000 1.341 5 L HN 0.756 nan 8.230 nan 0.000 0.431 6 c N -0.828 117.763 118.600 -0.016 0.000 2.926 6 c HA 0.140 4.711 4.570 0.002 0.000 0.272 6 c C 1.270 175.536 174.090 0.294 0.000 1.249 6 c CA -0.436 55.955 56.329 0.103 0.000 1.691 6 c CB -0.466 42.118 42.510 0.123 0.000 1.983 6 c HN 0.582 nan 8.230 nan 0.000 0.615 7 E N 1.267 121.586 120.200 0.199 0.000 2.392 7 E HA 0.195 4.546 4.350 0.002 0.000 0.259 7 E C -0.304 176.438 176.600 0.237 0.000 1.108 7 E CA -0.371 56.180 56.400 0.251 0.000 0.916 7 E CB 0.598 30.397 29.700 0.165 0.000 0.989 7 E HN 0.192 nan 8.360 nan 0.000 0.432 8 L N 3.413 124.815 121.223 0.298 0.000 2.584 8 L HA -0.123 4.218 4.340 0.002 0.000 0.272 8 L C -0.435 176.459 176.870 0.039 0.000 1.195 8 L CA 0.464 55.327 54.840 0.039 0.000 0.920 8 L CB -0.805 41.311 42.059 0.096 0.000 1.173 8 L HN 0.470 nan 8.230 nan 0.000 0.489 9 Y N 1.618 121.964 120.300 0.076 0.000 4.177 9 Y HA -0.192 4.359 4.550 0.002 0.000 0.227 9 Y C 1.351 177.307 175.900 0.093 0.000 1.154 9 Y CA 0.720 58.861 58.100 0.069 0.000 1.887 9 Y CB -2.357 36.149 38.460 0.076 0.000 1.594 9 Y HN 0.801 nan 8.280 nan 0.000 0.668 10 G N -0.275 108.631 108.800 0.177 0.000 2.353 10 G HA2 0.232 4.193 3.960 0.002 0.000 0.239 10 G HA3 0.232 4.193 3.960 0.002 0.000 0.239 10 G C -0.907 174.111 174.900 0.197 0.000 1.295 10 G CA 0.171 45.368 45.100 0.163 0.000 0.884 10 G HN 0.410 nan 8.290 nan 0.000 0.537 11 Y N 1.770 122.113 120.300 0.073 0.000 2.492 11 Y HA 0.571 5.122 4.550 0.002 0.000 0.346 11 Y C -1.225 174.766 175.900 0.151 0.000 0.997 11 Y CA -1.714 56.429 58.100 0.072 0.000 1.025 11 Y CB 1.964 40.456 38.460 0.053 0.000 1.263 11 Y HN 0.711 nan 8.280 nan 0.000 0.454 12 W N 5.698 126.593 121.300 -0.675 0.000 2.936 12 W HA 0.733 5.394 4.660 0.002 0.000 0.338 12 W C -1.701 174.352 176.519 -0.777 0.000 1.121 12 W CA -0.609 56.425 57.345 -0.518 0.000 1.209 12 W CB 1.969 31.268 29.460 -0.267 0.000 1.420 12 W HN 0.711 nan 8.180 nan 0.000 0.516 13 S N 3.620 118.402 115.700 -1.529 0.000 2.564 13 S HA 0.965 5.436 4.470 0.002 0.000 0.274 13 S C -0.719 172.789 174.600 -1.821 0.000 1.124 13 S CA -0.309 56.977 58.200 -1.523 0.000 0.869 13 S CB 1.685 64.513 63.200 -0.620 0.000 1.105 13 S HN 1.558 nan 8.310 nan 0.000 0.472 14 G N 0.872 108.859 108.800 -1.354 0.000 2.404 14 G HA2 0.451 4.412 3.960 0.002 0.000 0.298 14 G HA3 0.451 4.412 3.960 0.002 0.000 0.298 14 G C -0.763 174.087 174.900 -0.083 0.000 1.577 14 G CA -0.622 44.131 45.100 -0.579 0.000 0.847 14 G HN 1.060 nan 8.290 nan 0.000 0.598 15 N N -1.009 117.723 118.700 0.054 0.000 2.714 15 N HA -0.165 4.576 4.740 0.002 0.000 0.250 15 N C 1.613 177.169 175.510 0.077 0.000 1.117 15 N CA 3.005 56.149 53.050 0.157 0.000 0.719 15 N CB -1.064 37.625 38.487 0.336 0.000 1.081 15 N HN 2.461 nan 8.380 nan 0.000 0.557 16 G N -2.912 105.855 108.800 -0.054 0.000 2.159 16 G HA2 -0.352 3.609 3.960 0.002 0.000 0.256 16 G HA3 -0.352 3.609 3.960 0.002 0.000 0.256 16 G C -0.167 174.559 174.900 -0.291 0.000 0.977 16 G CA 0.673 45.663 45.100 -0.185 0.000 0.652 16 G HN 0.488 nan 8.290 nan 0.000 0.531 17 Y N 0.375 120.670 120.300 -0.008 0.000 2.630 17 Y HA 0.667 5.218 4.550 0.002 0.000 0.337 17 Y C 0.457 176.305 175.900 -0.087 0.000 1.051 17 Y CA -0.578 57.552 58.100 0.050 0.000 1.121 17 Y CB 1.482 40.075 38.460 0.222 0.000 1.299 17 Y HN 0.406 nan 8.280 nan 0.000 0.498 18 E N 0.628 120.937 120.200 0.182 0.000 2.408 18 E HA 0.682 5.033 4.350 0.002 0.000 0.275 18 E C -2.278 174.331 176.600 0.015 0.000 0.935 18 E CA -1.146 55.234 56.400 -0.034 0.000 0.775 18 E CB 2.749 32.440 29.700 -0.017 0.000 1.277 18 E HN 0.434 nan 8.360 nan 0.000 0.455 19 L N 1.783 122.925 121.223 -0.135 0.000 2.431 19 L HA 0.601 4.942 4.340 0.002 0.000 0.266 19 L C -2.085 174.573 176.870 -0.353 0.000 0.978 19 L CA -0.753 53.909 54.840 -0.298 0.000 0.822 19 L CB 2.000 43.937 42.059 -0.203 0.000 1.310 19 L HN 0.697 nan 8.230 nan 0.000 0.409 20 L N 4.390 125.282 121.223 -0.551 0.000 2.438 20 L HA 0.476 4.817 4.340 0.002 0.000 0.270 20 L C -0.582 176.074 176.870 -0.357 0.000 0.972 20 L CA -0.159 54.456 54.840 -0.376 0.000 0.831 20 L CB 1.929 43.707 42.059 -0.468 0.000 1.273 20 L HN 0.718 nan 8.230 nan 0.000 0.405 21 N N 4.032 122.637 118.700 -0.157 0.000 2.819 21 N HA 0.023 4.764 4.740 0.002 0.000 0.284 21 N C -0.493 174.926 175.510 -0.153 0.000 1.196 21 N CA 0.032 52.986 53.050 -0.159 0.000 1.114 21 N CB 0.058 38.470 38.487 -0.125 0.000 1.437 21 N HN 0.703 nan 8.380 nan 0.000 0.518 22 N N 4.318 122.939 118.700 -0.131 0.000 3.188 22 N HA 0.050 4.791 4.740 0.002 0.000 0.279 22 N C -0.208 175.284 175.510 -0.029 0.000 1.213 22 N CA -0.408 52.681 53.050 0.066 0.000 1.138 22 N CB 0.271 38.858 38.487 0.166 0.000 1.417 22 N HN 0.489 nan 8.380 nan 0.000 0.526 23 L N 3.189 124.212 121.223 -0.333 0.000 2.727 23 L HA 0.164 4.505 4.340 0.002 0.000 0.237 23 L C 1.624 178.254 176.870 -0.400 0.000 1.370 23 L CA -0.712 53.859 54.840 -0.448 0.000 1.248 23 L CB -0.634 41.105 42.059 -0.532 0.000 1.556 23 L HN 0.596 nan 8.230 nan 0.000 0.420 24 W N 0.169 121.358 121.300 -0.187 0.000 2.465 24 W HA 0.033 4.694 4.660 0.002 0.000 0.268 24 W C 0.783 177.235 176.519 -0.111 0.000 1.242 24 W CA 0.680 58.017 57.345 -0.014 0.000 1.248 24 W CB -0.363 29.177 29.460 0.134 0.000 1.118 24 W HN 0.407 nan 8.180 nan 0.000 0.587 25 G N 1.499 109.821 108.800 -0.797 0.000 3.575 25 G HA2 -0.000 3.961 3.960 0.002 0.000 0.273 25 G HA3 -0.000 3.961 3.960 0.002 0.000 0.273 25 G C 1.310 175.820 174.900 -0.650 0.000 1.053 25 G CA 0.094 44.725 45.100 -0.782 0.000 0.803 25 G HN 0.240 nan 8.290 nan 0.000 0.528 26 K N 0.098 120.141 120.400 -0.595 0.000 2.283 26 K HA -0.007 4.314 4.320 0.002 0.000 0.202 26 K C 1.160 177.604 176.600 -0.260 0.000 1.048 26 K CA 1.323 57.243 56.287 -0.611 0.000 0.948 26 K CB 0.063 32.298 32.500 -0.442 0.000 0.742 26 K HN 0.030 nan 8.250 nan 0.000 0.458 27 D N 0.860 121.168 120.400 -0.153 0.000 2.348 27 D HA -0.085 4.556 4.640 0.002 0.000 0.216 27 D C 1.302 177.563 176.300 -0.065 0.000 0.970 27 D CA 1.638 55.610 54.000 -0.048 0.000 0.889 27 D CB -0.005 40.791 40.800 -0.007 0.000 0.912 27 D HN 0.625 nan 8.370 nan 0.000 0.524 28 T N -1.996 112.472 114.554 -0.143 0.000 3.088 28 T HA 0.259 4.610 4.350 0.002 0.000 0.259 28 T C 0.956 175.598 174.700 -0.096 0.000 1.122 28 T CA -0.052 61.977 62.100 -0.118 0.000 1.095 28 T CB 0.117 68.891 68.868 -0.157 0.000 0.930 28 T HN 0.036 nan 8.240 nan 0.000 0.508 29 A N 1.898 124.651 122.820 -0.112 0.000 2.388 29 A HA 0.515 4.836 4.320 0.002 0.000 0.257 29 A C 1.632 179.277 177.584 0.102 0.000 1.095 29 A CA 0.016 52.064 52.037 0.018 0.000 0.791 29 A CB 0.448 19.523 19.000 0.124 0.000 1.029 29 A HN 0.475 nan 8.150 nan 0.000 0.489 30 T N -1.173 113.456 114.554 0.125 0.000 3.054 30 T HA 0.269 4.620 4.350 0.002 0.000 0.259 30 T C 0.636 175.423 174.700 0.146 0.000 1.092 30 T CA 0.811 62.980 62.100 0.115 0.000 1.121 30 T CB -0.503 68.419 68.868 0.090 0.000 0.912 30 T HN 1.586 nan 8.240 nan 0.000 0.489 31 S N -1.173 114.653 115.700 0.210 0.000 2.587 31 S HA 0.714 5.185 4.470 0.002 0.000 0.269 31 S C -0.245 174.535 174.600 0.300 0.000 1.154 31 S CA -0.331 57.995 58.200 0.208 0.000 0.824 31 S CB 1.492 64.770 63.200 0.129 0.000 1.118 31 S HN 1.508 nan 8.310 nan 0.000 0.462 32 G N 0.127 109.044 108.800 0.194 0.000 2.371 32 G HA2 0.298 4.259 3.960 0.002 0.000 0.663 32 G HA3 0.298 4.259 3.960 0.002 0.000 0.663 32 G C -1.389 173.401 174.900 -0.183 0.000 1.311 32 G CA -0.317 44.757 45.100 -0.044 0.000 0.985 32 G HN 1.378 nan 8.290 nan 0.000 0.566 33 W N -0.391 120.342 121.300 -0.946 0.000 2.895 33 W HA 0.674 5.335 4.660 0.002 0.000 0.377 33 W C -1.586 174.484 176.519 -0.748 0.000 1.191 33 W CA -0.284 56.580 57.345 -0.802 0.000 1.179 33 W CB 1.662 30.961 29.460 -0.268 0.000 1.469 33 W HN 1.100 nan 8.180 nan 0.000 0.577 34 Q N 2.005 121.312 119.800 -0.823 0.000 2.438 34 Q HA 0.476 4.817 4.340 0.002 0.000 0.272 34 Q C -2.044 173.768 176.000 -0.314 0.000 0.994 34 Q CA -0.321 55.243 55.803 -0.398 0.000 0.887 34 Q CB 2.240 30.830 28.738 -0.246 0.000 1.432 34 Q HN 0.526 nan 8.270 nan 0.000 0.392 35 c N 1.754 120.303 118.600 -0.086 0.000 2.634 35 c HA 0.889 5.460 4.570 0.002 0.000 0.313 35 c C -0.795 173.149 174.090 -0.244 0.000 1.198 35 c CA 0.014 56.233 56.329 -0.185 0.000 1.605 35 c CB 1.875 44.243 42.510 -0.236 0.000 2.196 35 c HN 0.870 nan 8.230 nan 0.000 0.486 36 T N 3.848 118.194 114.554 -0.346 0.000 2.807 36 T HA 0.580 4.931 4.350 0.002 0.000 0.279 36 T C -1.625 172.871 174.700 -0.340 0.000 0.993 36 T CA 0.036 62.035 62.100 -0.168 0.000 0.970 36 T CB 0.751 69.574 68.868 -0.074 0.000 0.950 36 T HN 0.565 nan 8.240 nan 0.000 0.441 37 Y N 1.815 122.190 120.300 0.126 0.000 2.376 37 Y HA 0.561 5.112 4.550 0.002 0.000 0.340 37 Y C -0.213 175.708 175.900 0.036 0.000 0.965 37 Y CA -1.266 56.864 58.100 0.050 0.000 1.078 37 Y CB 1.341 39.820 38.460 0.032 0.000 1.193 37 Y HN 0.433 nan 8.280 nan 0.000 0.452 38 L N 4.133 125.372 121.223 0.027 0.000 2.283 38 L HA 0.333 4.674 4.340 0.002 0.000 0.287 38 L C 0.314 177.138 176.870 -0.078 0.000 1.073 38 L CA 0.442 55.194 54.840 -0.148 0.000 0.822 38 L CB 0.265 42.011 42.059 -0.523 0.000 1.186 38 L HN 0.663 nan 8.230 nan 0.000 0.436 39 D N 3.558 123.942 120.400 -0.026 0.000 2.301 39 D HA 0.270 4.911 4.640 0.002 0.000 0.206 39 D C 0.643 176.904 176.300 -0.066 0.000 0.979 39 D CA 0.972 54.951 54.000 -0.036 0.000 0.874 39 D CB 0.749 41.533 40.800 -0.027 0.000 0.968 39 D HN 0.640 nan 8.370 nan 0.000 0.510 40 G N -0.564 108.183 108.800 -0.088 0.000 2.489 40 G HA2 0.367 4.329 3.960 0.002 0.000 0.291 40 G HA3 0.367 4.329 3.960 0.002 0.000 0.291 40 G C -0.757 174.091 174.900 -0.085 0.000 1.487 40 G CA -0.411 44.644 45.100 -0.075 0.000 0.795 40 G HN -0.069 nan 8.290 nan 0.000 0.513 41 T N -0.948 113.582 114.554 -0.039 0.000 3.584 41 T HA 0.353 4.704 4.350 0.002 0.000 0.259 41 T C -0.237 174.493 174.700 0.050 0.000 1.009 41 T CA -0.750 61.361 62.100 0.017 0.000 1.103 41 T CB -0.267 68.660 68.868 0.099 0.000 1.099 41 T HN 0.324 nan 8.240 nan 0.000 0.539 42 N N 2.270 120.987 118.700 0.028 0.000 2.524 42 N HA 0.293 5.034 4.740 0.002 0.000 0.283 42 N C 0.209 175.746 175.510 0.045 0.000 1.142 42 N CA -0.213 52.858 53.050 0.035 0.000 0.984 42 N CB 0.494 38.992 38.487 0.019 0.000 1.155 42 N HN 0.498 nan 8.380 nan 0.000 0.467 43 N N 0.322 119.052 118.700 0.050 0.000 2.735 43 N HA -0.214 4.527 4.740 0.002 0.000 0.248 43 N C 0.643 176.195 175.510 0.071 0.000 1.083 43 N CA 0.722 53.804 53.050 0.053 0.000 0.703 43 N CB -1.142 37.369 38.487 0.039 0.000 1.005 43 N HN 0.959 nan 8.380 nan 0.000 0.550 44 G N -2.671 106.188 108.800 0.099 0.000 2.168 44 G HA2 -0.188 3.773 3.960 0.002 0.000 0.263 44 G HA3 -0.188 3.773 3.960 0.002 0.000 0.263 44 G C 0.447 175.453 174.900 0.177 0.000 0.977 44 G CA 0.516 45.705 45.100 0.147 0.000 0.659 44 G HN 0.892 nan 8.290 nan 0.000 0.533 45 G N -1.301 107.546 108.800 0.079 0.000 3.140 45 G HA2 0.742 4.703 3.960 0.002 0.000 0.271 45 G HA3 0.742 4.703 3.960 0.002 0.000 0.271 45 G C -0.909 173.920 174.900 -0.118 0.000 1.370 45 G CA -0.843 44.228 45.100 -0.048 0.000 1.014 45 G HN 0.441 nan 8.290 nan 0.000 0.541 46 I N 0.055 120.539 120.570 -0.142 0.000 2.545 46 I HA 0.394 4.565 4.170 0.002 0.000 0.292 46 I C -0.992 175.205 176.117 0.132 0.000 1.040 46 I CA -0.803 60.465 61.300 -0.054 0.000 1.068 46 I CB 1.683 39.598 38.000 -0.142 0.000 1.251 46 I HN 0.369 nan 8.210 nan 0.000 0.424 47 Q N 6.421 126.277 119.800 0.093 0.000 2.322 47 Q HA 0.637 4.978 4.340 0.002 0.000 0.265 47 Q C -0.967 175.136 176.000 0.171 0.000 0.985 47 Q CA -0.342 55.521 55.803 0.100 0.000 0.849 47 Q CB 2.541 31.285 28.738 0.010 0.000 1.274 47 Q HN 0.638 nan 8.270 nan 0.000 0.449 48 W N -0.302 120.944 121.300 -0.089 0.000 2.959 48 W HA 0.838 5.499 4.660 0.002 0.000 0.358 48 W C -1.540 174.951 176.519 -0.046 0.000 1.228 48 W CA -0.914 56.386 57.345 -0.074 0.000 1.183 48 W CB 0.650 30.059 29.460 -0.085 0.000 1.467 48 W HN 0.510 nan 8.180 nan 0.000 0.578 49 S N 0.407 116.188 115.700 0.136 0.000 2.596 49 S HA 0.670 5.141 4.470 0.002 0.000 0.270 49 S C -1.315 173.457 174.600 0.287 0.000 1.155 49 S CA -0.527 57.643 58.200 -0.050 0.000 0.827 49 S CB 2.278 65.457 63.200 -0.034 0.000 1.130 49 S HN 0.609 nan 8.310 nan 0.000 0.467 50 T N 0.505 115.205 114.554 0.242 0.000 3.032 50 T HA 0.712 5.063 4.350 0.002 0.000 0.312 50 T C -1.545 173.374 174.700 0.366 0.000 1.078 50 T CA -0.298 62.013 62.100 0.352 0.000 1.028 50 T CB 1.090 70.162 68.868 0.341 0.000 1.091 50 T HN 0.910 nan 8.240 nan 0.000 0.457 51 A N 5.054 128.093 122.820 0.366 0.000 2.337 51 A HA 0.951 5.272 4.320 0.002 0.000 0.329 51 A C -0.924 176.833 177.584 0.288 0.000 1.146 51 A CA -0.758 51.436 52.037 0.261 0.000 0.800 51 A CB 1.020 20.147 19.000 0.213 0.000 1.220 51 A HN 0.886 nan 8.150 nan 0.000 0.472 52 W N 1.157 122.447 121.300 -0.017 0.000 3.153 52 W HA 0.651 5.312 4.660 0.002 0.000 0.316 52 W C -1.493 174.898 176.519 -0.213 0.000 1.255 52 W CA -0.538 56.691 57.345 -0.192 0.000 1.192 52 W CB 0.580 29.945 29.460 -0.159 0.000 1.400 52 W HN 0.940 nan 8.180 nan 0.000 0.568 53 E N 0.781 120.891 120.200 -0.151 0.000 2.304 53 E HA 0.600 4.951 4.350 0.002 0.000 0.277 53 E C -2.219 174.274 176.600 -0.178 0.000 0.898 53 E CA -0.653 55.687 56.400 -0.099 0.000 0.764 53 E CB 2.219 31.846 29.700 -0.122 0.000 1.216 53 E HN 0.481 nan 8.360 nan 0.000 0.419 54 W N 1.404 122.923 121.300 0.365 0.000 3.022 54 W HA 0.374 5.035 4.660 0.002 0.000 0.335 54 W C -0.397 176.225 176.519 0.173 0.000 1.133 54 W CA -0.592 56.890 57.345 0.229 0.000 1.219 54 W CB 2.502 32.063 29.460 0.169 0.000 1.409 54 W HN 0.383 nan 8.180 nan 0.000 0.507 55 Q N 1.315 121.353 119.800 0.397 0.000 2.433 55 Q HA 0.724 5.065 4.340 0.002 0.000 0.279 55 Q C -0.125 175.991 176.000 0.192 0.000 1.105 55 Q CA -0.994 54.955 55.803 0.244 0.000 0.815 55 Q CB 2.530 31.372 28.738 0.173 0.000 1.403 55 Q HN 0.792 nan 8.270 nan 0.000 0.435 56 G N 0.282 109.162 108.800 0.134 0.000 2.712 56 G HA2 0.184 4.145 3.960 0.002 0.000 0.686 56 G HA3 0.184 4.145 3.960 0.002 0.000 0.686 56 G C -0.153 174.785 174.900 0.063 0.000 1.181 56 G CA -0.203 44.949 45.100 0.088 0.000 0.762 56 G HN 1.488 nan 8.290 nan 0.000 0.641 57 A N 1.427 124.277 122.820 0.049 0.000 2.303 57 A HA 0.040 4.361 4.320 0.002 0.000 0.286 57 A C -0.083 177.543 177.584 0.070 0.000 1.429 57 A CA 1.628 53.688 52.037 0.037 0.000 0.738 57 A CB -0.857 18.139 19.000 -0.007 0.000 1.149 57 A HN 1.556 nan 8.150 nan 0.000 0.364 58 P HA -0.059 nan 4.420 nan 0.000 0.226 58 P C 0.499 177.910 177.300 0.185 0.000 1.153 58 P CA 1.326 64.505 63.100 0.132 0.000 0.777 58 P CB 0.151 31.905 31.700 0.090 0.000 0.794 59 D N -0.725 119.780 120.400 0.175 0.000 2.339 59 D HA 0.046 4.688 4.640 0.002 0.000 0.217 59 D C 0.065 176.550 176.300 0.309 0.000 1.050 59 D CA 0.328 54.471 54.000 0.237 0.000 0.856 59 D CB -0.449 40.441 40.800 0.151 0.000 0.922 59 D HN 0.205 nan 8.370 nan 0.000 0.518 60 N N -0.213 118.590 118.700 0.173 0.000 2.425 60 N HA 0.210 4.951 4.740 0.002 0.000 0.268 60 N C -0.682 174.599 175.510 -0.382 0.000 0.991 60 N CA -0.390 52.624 53.050 -0.059 0.000 0.931 60 N CB 2.199 40.609 38.487 -0.128 0.000 1.130 60 N HN -0.266 nan 8.380 nan 0.000 0.493 61 V N 3.586 123.059 119.914 -0.736 0.000 2.599 61 V HA -0.027 4.094 4.120 0.002 0.000 0.300 61 V C 1.282 176.635 176.094 -1.236 0.000 1.034 61 V CA 0.296 61.841 62.300 -1.259 0.000 1.115 61 V CB 0.743 31.970 31.823 -0.995 0.000 0.934 61 V HN 0.671 nan 8.190 nan 0.000 0.485 62 K N 2.687 122.357 120.400 -1.216 0.000 2.211 62 K HA 0.140 4.461 4.320 0.002 0.000 0.201 62 K C 0.714 176.514 176.600 -1.333 0.000 1.052 62 K CA 0.790 56.251 56.287 -1.376 0.000 0.973 62 K CB 0.220 31.548 32.500 -1.954 0.000 0.766 62 K HN 0.847 nan 8.250 nan 0.000 0.466 63 S N -1.083 113.954 115.700 -1.105 0.000 2.565 63 S HA 0.445 4.916 4.470 0.002 0.000 0.269 63 S C -1.664 172.742 174.600 -0.323 0.000 1.153 63 S CA -0.918 56.863 58.200 -0.699 0.000 0.835 63 S CB 1.260 64.181 63.200 -0.465 0.000 1.122 63 S HN 0.146 nan 8.310 nan 0.000 0.462 64 Y N 1.333 121.564 120.300 -0.115 0.000 2.513 64 Y HA 0.492 5.043 4.550 0.002 0.000 0.341 64 Y C -3.219 172.725 175.900 0.074 0.000 1.075 64 Y CA -2.028 56.081 58.100 0.016 0.000 1.190 64 Y CB 1.063 39.656 38.460 0.221 0.000 1.111 64 Y HN 0.494 nan 8.280 nan 0.000 0.644 65 P HA 0.132 nan 4.420 nan 0.000 0.265 65 P C -1.398 175.614 177.300 -0.480 0.000 1.193 65 P CA 0.790 63.707 63.100 -0.305 0.000 0.765 65 P CB 0.214 31.859 31.700 -0.091 0.000 0.823 66 Y N 0.415 120.335 120.300 -0.633 0.000 2.597 66 Y HA 0.692 5.243 4.550 0.002 0.000 0.340 66 Y C -1.511 173.821 175.900 -0.946 0.000 1.097 66 Y CA -1.815 55.802 58.100 -0.805 0.000 1.037 66 Y CB 0.636 38.665 38.460 -0.717 0.000 1.305 66 Y HN 0.195 nan 8.280 nan 0.000 0.463 67 V N 2.071 121.538 119.914 -0.745 0.000 2.472 67 V HA 0.931 5.052 4.120 0.002 0.000 0.290 67 V C -0.080 175.921 176.094 -0.155 0.000 1.037 67 V CA 0.041 61.995 62.300 -0.577 0.000 0.908 67 V CB 0.938 32.242 31.823 -0.865 0.000 0.985 67 V HN 1.259 nan 8.190 nan 0.000 0.454 68 G N 4.449 113.329 108.800 0.133 0.000 2.482 68 G HA2 0.530 4.491 3.960 0.002 0.000 0.317 68 G HA3 0.530 4.491 3.960 0.002 0.000 0.317 68 G C -1.244 173.812 174.900 0.260 0.000 1.241 68 G CA -0.909 44.291 45.100 0.167 0.000 0.967 68 G HN 0.787 nan 8.290 nan 0.000 0.482 69 K N 1.424 121.902 120.400 0.130 0.000 2.312 69 K HA 0.248 4.569 4.320 0.002 0.000 0.287 69 K C 0.555 177.147 176.600 -0.014 0.000 1.062 69 K CA -0.163 56.088 56.287 -0.060 0.000 0.934 69 K CB 0.436 32.700 32.500 -0.393 0.000 1.027 69 K HN 0.516 nan 8.250 nan 0.000 0.478 70 Q N 3.416 123.190 119.800 -0.044 0.000 2.337 70 Q HA 0.270 4.611 4.340 0.002 0.000 0.270 70 Q C -0.136 175.871 176.000 0.012 0.000 1.002 70 Q CA -0.092 55.714 55.803 0.005 0.000 0.888 70 Q CB 0.457 29.184 28.738 -0.018 0.000 1.222 70 Q HN 0.654 nan 8.270 nan 0.000 0.400 71 I N -1.811 118.788 120.570 0.048 0.000 2.865 71 I HA 0.379 4.550 4.170 0.002 0.000 0.302 71 I C -0.871 175.268 176.117 0.037 0.000 1.140 71 I CA -1.175 60.159 61.300 0.057 0.000 1.021 71 I CB 1.999 40.060 38.000 0.101 0.000 1.233 71 I HN 0.440 nan 8.210 nan 0.000 0.427 72 Q N 3.141 122.958 119.800 0.029 0.000 2.288 72 Q HA 0.451 4.792 4.340 0.002 0.000 0.254 72 Q C -0.523 175.485 176.000 0.014 0.000 0.932 72 Q CA -0.534 55.280 55.803 0.017 0.000 0.902 72 Q CB 0.979 29.726 28.738 0.015 0.000 1.203 72 Q HN 0.627 nan 8.270 nan 0.000 0.415 73 R N 1.382 121.886 120.500 0.008 0.000 2.679 73 R HA 0.278 4.619 4.340 0.002 0.000 0.269 73 R C 0.623 176.922 176.300 -0.002 0.000 1.076 73 R CA 0.803 56.904 56.100 0.002 0.000 1.160 73 R CB 0.395 30.693 30.300 -0.003 0.000 1.054 73 R HN 1.033 nan 8.270 nan 0.000 0.507 74 G N 1.353 110.150 108.800 -0.006 0.000 2.131 74 G HA2 -0.280 3.681 3.960 0.002 0.000 0.223 74 G HA3 -0.280 3.681 3.960 0.002 0.000 0.223 74 G C -0.164 174.726 174.900 -0.016 0.000 0.990 74 G CA -0.348 44.746 45.100 -0.011 0.000 0.671 74 G HN 0.510 nan 8.290 nan 0.000 0.521 75 R N 0.864 121.352 120.500 -0.020 0.000 2.198 75 R HA 0.346 4.687 4.340 0.002 0.000 0.339 75 R C 0.187 176.453 176.300 -0.057 0.000 1.020 75 R CA -0.709 55.373 56.100 -0.031 0.000 0.864 75 R CB 0.838 31.122 30.300 -0.026 0.000 1.105 75 R HN 0.000 nan 8.270 nan 0.000 0.463 76 K N 3.092 123.456 120.400 -0.060 0.000 2.382 76 K HA 0.041 4.362 4.320 0.002 0.000 0.275 76 K C 1.492 178.017 176.600 -0.124 0.000 1.009 76 K CA -0.185 56.051 56.287 -0.085 0.000 0.970 76 K CB 0.789 33.245 32.500 -0.072 0.000 0.934 76 K HN 0.438 nan 8.250 nan 0.000 0.479 77 I N 1.720 122.182 120.570 -0.180 0.000 2.264 77 I HA -0.277 3.894 4.170 0.002 0.000 0.248 77 I C 2.168 178.173 176.117 -0.188 0.000 1.111 77 I CA 1.528 62.658 61.300 -0.285 0.000 1.382 77 I CB -1.346 36.387 38.000 -0.445 0.000 1.060 77 I HN 0.579 nan 8.210 nan 0.000 0.418 78 S N 0.027 115.653 115.700 -0.124 0.000 2.442 78 S HA -0.142 4.329 4.470 0.002 0.000 0.236 78 S C 1.310 175.874 174.600 -0.060 0.000 1.007 78 S CA 1.043 59.196 58.200 -0.077 0.000 0.965 78 S CB -0.282 62.878 63.200 -0.065 0.000 0.773 78 S HN 0.370 nan 8.310 nan 0.000 0.504 79 D N 0.882 121.244 120.400 -0.064 0.000 2.349 79 D HA 0.345 4.986 4.640 0.002 0.000 0.214 79 D C -0.131 176.149 176.300 -0.033 0.000 1.063 79 D CA 0.048 54.026 54.000 -0.037 0.000 0.847 79 D CB 0.106 40.887 40.800 -0.031 0.000 0.933 79 D HN 0.465 nan 8.370 nan 0.000 0.513 80 I N 1.479 122.008 120.570 -0.068 0.000 2.312 80 I HA 0.086 4.257 4.170 0.002 0.000 0.290 80 I C 1.559 177.633 176.117 -0.071 0.000 1.008 80 I CA -0.343 60.912 61.300 -0.076 0.000 1.226 80 I CB 1.436 39.352 38.000 -0.139 0.000 1.371 80 I HN -0.174 nan 8.210 nan 0.000 0.468 81 N N 4.177 122.859 118.700 -0.030 0.000 2.250 81 N HA -0.074 4.667 4.740 0.002 0.000 0.181 81 N C 0.172 175.619 175.510 -0.105 0.000 1.017 81 N CA 0.765 53.812 53.050 -0.006 0.000 0.866 81 N CB 0.512 39.081 38.487 0.137 0.000 0.985 81 N HN 0.702 nan 8.380 nan 0.000 0.429 82 S N -0.607 114.907 115.700 -0.310 0.000 2.533 82 S HA 0.530 5.002 4.470 0.002 0.000 0.271 82 S C -0.865 173.380 174.600 -0.592 0.000 1.143 82 S CA -0.878 57.025 58.200 -0.495 0.000 0.891 82 S CB 1.692 64.451 63.200 -0.734 0.000 1.105 82 S HN 0.099 nan 8.310 nan 0.000 0.468 83 M N 2.565 121.916 119.600 -0.414 0.000 2.126 83 M HA 0.353 4.834 4.480 0.002 0.000 0.217 83 M C -0.484 175.695 176.300 -0.201 0.000 0.873 83 M CA -0.237 54.869 55.300 -0.323 0.000 0.707 83 M CB 1.214 33.571 32.600 -0.405 0.000 1.515 83 M HN 0.554 nan 8.290 nan 0.000 0.369 84 R N 0.782 121.122 120.500 -0.268 0.000 2.298 84 R HA 0.556 4.897 4.340 0.002 0.000 0.310 84 R C 0.028 176.316 176.300 -0.020 0.000 1.068 84 R CA 0.071 56.084 56.100 -0.146 0.000 0.957 84 R CB 1.401 31.614 30.300 -0.146 0.000 1.003 84 R HN 0.288 nan 8.270 nan 0.000 0.454 85 T N 0.767 115.316 114.554 -0.009 0.000 2.894 85 T HA 0.476 4.827 4.350 0.002 0.000 0.309 85 T C -1.346 173.388 174.700 0.057 0.000 1.208 85 T CA -0.635 61.493 62.100 0.047 0.000 1.016 85 T CB 1.348 70.358 68.868 0.236 0.000 1.192 85 T HN 0.627 nan 8.240 nan 0.000 0.491 86 S N 1.712 117.469 115.700 0.096 0.000 2.569 86 S HA 0.879 5.350 4.470 0.002 0.000 0.280 86 S C -1.329 173.474 174.600 0.338 0.000 1.111 86 S CA -0.792 57.516 58.200 0.180 0.000 0.887 86 S CB 1.721 64.973 63.200 0.087 0.000 1.095 86 S HN 0.983 nan 8.310 nan 0.000 0.476 87 V N 0.853 121.043 119.914 0.460 0.000 2.932 87 V HA 0.838 4.959 4.120 0.002 0.000 0.307 87 V C -1.170 175.183 176.094 0.431 0.000 1.147 87 V CA -0.155 62.462 62.300 0.529 0.000 0.951 87 V CB 2.221 34.454 31.823 0.682 0.000 1.031 87 V HN 1.210 nan 8.190 nan 0.000 0.426 88 S N 7.493 123.383 115.700 0.317 0.000 2.561 88 S HA 0.867 5.338 4.470 0.002 0.000 0.303 88 S C -1.314 173.366 174.600 0.134 0.000 1.110 88 S CA -0.507 57.787 58.200 0.156 0.000 1.034 88 S CB 0.963 64.203 63.200 0.067 0.000 1.010 88 S HN 1.040 nan 8.310 nan 0.000 0.482 89 W N 2.368 123.637 121.300 -0.051 0.000 3.075 89 W HA 0.683 5.344 4.660 0.002 0.000 0.334 89 W C -1.543 174.873 176.519 -0.171 0.000 1.243 89 W CA -0.850 56.347 57.345 -0.247 0.000 1.170 89 W CB 0.537 29.837 29.460 -0.267 0.000 1.452 89 W HN 0.704 nan 8.180 nan 0.000 0.572 90 T N -0.965 113.568 114.554 -0.034 0.000 2.903 90 T HA 0.600 4.951 4.350 0.002 0.000 0.299 90 T C -2.016 172.838 174.700 0.257 0.000 1.093 90 T CA -0.437 61.678 62.100 0.025 0.000 1.002 90 T CB 2.740 71.552 68.868 -0.095 0.000 1.127 90 T HN 0.397 nan 8.240 nan 0.000 0.488 91 Y N 1.475 122.026 120.300 0.419 0.000 2.409 91 Y HA 0.363 4.914 4.550 0.002 0.000 0.339 91 Y C 1.162 177.138 175.900 0.127 0.000 1.033 91 Y CA -0.829 57.482 58.100 0.352 0.000 1.094 91 Y CB 1.887 40.675 38.460 0.547 0.000 1.210 91 Y HN 0.896 nan 8.280 nan 0.000 0.456 92 D N 1.476 122.038 120.400 0.270 0.000 2.347 92 D HA -0.030 4.611 4.640 0.002 0.000 0.215 92 D C -0.030 176.302 176.300 0.053 0.000 0.976 92 D CA 0.551 54.611 54.000 0.099 0.000 0.884 92 D CB 0.311 41.128 40.800 0.029 0.000 0.915 92 D HN 0.611 nan 8.370 nan 0.000 0.526 93 R N -1.941 118.599 120.500 0.067 0.000 2.692 93 R HA 0.453 4.794 4.340 0.002 0.000 0.269 93 R C -0.418 175.744 176.300 -0.230 0.000 1.030 93 R CA -0.514 55.540 56.100 -0.077 0.000 0.882 93 R CB 0.342 30.581 30.300 -0.102 0.000 1.250 93 R HN -0.097 nan 8.270 nan 0.000 0.465 94 T N -3.651 110.684 114.554 -0.365 0.000 3.043 94 T HA 0.049 4.401 4.350 0.002 0.000 0.272 94 T C 0.079 174.518 174.700 -0.434 0.000 0.990 94 T CA -0.082 61.572 62.100 -0.743 0.000 0.897 94 T CB -0.150 68.162 68.868 -0.927 0.000 1.111 94 T HN 0.668 nan 8.240 nan 0.000 0.529 95 D N 3.128 123.384 120.400 -0.240 0.000 2.801 95 D HA 0.258 4.899 4.640 0.002 0.000 0.232 95 D C 0.497 176.743 176.300 -0.090 0.000 1.128 95 D CA -0.521 53.400 54.000 -0.132 0.000 1.003 95 D CB -0.650 40.093 40.800 -0.095 0.000 1.110 95 D HN 0.801 nan 8.370 nan 0.000 0.477 96 I N -4.340 116.192 120.570 -0.064 0.000 3.006 96 I HA 0.521 4.692 4.170 0.002 0.000 0.306 96 I C -0.867 175.328 176.117 0.129 0.000 1.250 96 I CA -1.512 59.818 61.300 0.049 0.000 0.996 96 I CB 2.180 40.195 38.000 0.026 0.000 1.261 96 I HN -0.323 nan 8.210 nan 0.000 0.442 97 R N 2.810 123.430 120.500 0.200 0.000 2.230 97 R HA 0.818 5.159 4.340 0.002 0.000 0.337 97 R C -0.724 175.711 176.300 0.224 0.000 1.063 97 R CA -0.320 55.837 56.100 0.096 0.000 0.935 97 R CB 1.343 31.644 30.300 0.003 0.000 1.121 97 R HN 0.864 nan 8.270 nan 0.000 0.486 98 A N 2.811 125.718 122.820 0.145 0.000 2.597 98 A HA 0.426 4.747 4.320 0.002 0.000 0.292 98 A C -1.582 175.954 177.584 -0.080 0.000 1.057 98 A CA -1.088 51.046 52.037 0.162 0.000 0.674 98 A CB 1.431 20.578 19.000 0.245 0.000 1.278 98 A HN 0.718 nan 8.150 nan 0.000 0.416 99 N N -0.889 117.682 118.700 -0.215 0.000 2.701 99 N HA 0.745 5.486 4.740 0.002 0.000 0.290 99 N C -1.374 173.863 175.510 -0.455 0.000 1.338 99 N CA -0.727 52.035 53.050 -0.481 0.000 0.799 99 N CB 1.455 39.379 38.487 -0.939 0.000 1.491 99 N HN 0.581 nan 8.380 nan 0.000 0.540 100 V N -1.077 118.504 119.914 -0.556 0.000 2.604 100 V HA 0.936 5.058 4.120 0.002 0.000 0.305 100 V C -0.616 175.195 176.094 -0.472 0.000 1.043 100 V CA -0.551 61.369 62.300 -0.634 0.000 0.888 100 V CB 0.687 31.873 31.823 -1.061 0.000 0.995 100 V HN 1.144 nan 8.190 nan 0.000 0.429 101 A N 3.410 126.007 122.820 -0.371 0.000 2.577 101 A HA 0.752 5.073 4.320 0.002 0.000 0.297 101 A C -1.636 175.889 177.584 -0.098 0.000 1.060 101 A CA -0.567 51.331 52.037 -0.231 0.000 0.697 101 A CB 0.927 19.627 19.000 -0.500 0.000 1.281 101 A HN 0.628 nan 8.150 nan 0.000 0.402 102 Y N 0.926 121.218 120.300 -0.012 0.000 2.411 102 Y HA 0.411 4.963 4.550 0.002 0.000 0.333 102 Y C 0.410 176.270 175.900 -0.067 0.000 1.186 102 Y CA 1.113 59.227 58.100 0.023 0.000 1.381 102 Y CB 0.931 39.398 38.460 0.013 0.000 1.273 102 Y HN 0.700 nan 8.280 nan 0.000 0.546 103 D N 1.620 122.061 120.400 0.069 0.000 2.757 103 D HA 0.557 5.198 4.640 0.002 0.000 0.249 103 D C -1.701 174.469 176.300 -0.216 0.000 1.168 103 D CA -0.282 53.594 54.000 -0.206 0.000 0.870 103 D CB 1.599 42.142 40.800 -0.427 0.000 1.411 103 D HN 0.206 nan 8.370 nan 0.000 0.525 104 V N 3.970 123.711 119.914 -0.288 0.000 2.577 104 V HA 0.521 4.642 4.120 0.002 0.000 0.303 104 V C -0.836 175.150 176.094 -0.180 0.000 1.042 104 V CA -0.758 61.448 62.300 -0.156 0.000 0.872 104 V CB 1.373 33.192 31.823 -0.006 0.000 0.998 104 V HN 0.393 nan 8.190 nan 0.000 0.423 105 F N 2.371 122.352 119.950 0.052 0.000 2.480 105 F HA 0.808 5.337 4.527 0.002 0.000 0.329 105 F C 0.622 176.455 175.800 0.055 0.000 1.091 105 F CA -0.644 57.368 58.000 0.020 0.000 0.972 105 F CB 2.290 41.225 39.000 -0.107 0.000 1.150 105 F HN 0.575 nan 8.300 nan 0.000 0.467 106 T N -0.245 114.501 114.554 0.321 0.000 2.906 106 T HA 0.956 5.307 4.350 0.002 0.000 0.295 106 T C -1.095 173.698 174.700 0.156 0.000 1.075 106 T CA -0.838 61.392 62.100 0.217 0.000 1.005 106 T CB 1.998 71.036 68.868 0.283 0.000 1.136 106 T HN 1.009 nan 8.240 nan 0.000 0.498 107 A N 1.153 124.029 122.820 0.093 0.000 2.574 107 A HA 0.710 5.031 4.320 0.002 0.000 0.297 107 A C 0.735 178.367 177.584 0.080 0.000 1.062 107 A CA -0.836 51.251 52.037 0.084 0.000 0.686 107 A CB 1.642 20.659 19.000 0.029 0.000 1.285 107 A HN 0.971 nan 8.150 nan 0.000 0.403 108 R N 0.333 120.886 120.500 0.088 0.000 2.115 108 R HA -0.101 4.240 4.340 0.002 0.000 0.230 108 R C -0.070 176.249 176.300 0.032 0.000 1.111 108 R CA 1.472 57.600 56.100 0.048 0.000 0.976 108 R CB 0.118 30.448 30.300 0.049 0.000 0.870 108 R HN 0.742 nan 8.270 nan 0.000 0.445 109 D N 0.714 121.141 120.400 0.045 0.000 2.336 109 D HA 0.038 4.679 4.640 0.002 0.000 0.249 109 D C -1.658 174.657 176.300 0.025 0.000 1.213 109 D CA -2.399 51.614 54.000 0.021 0.000 0.870 109 D CB 1.631 42.431 40.800 0.001 0.000 1.076 109 D HN 0.084 nan 8.370 nan 0.000 0.483 110 P HA -0.052 nan 4.420 nan 0.000 0.226 110 P C 0.060 177.358 177.300 -0.004 0.000 1.153 110 P CA 0.618 63.719 63.100 0.002 0.000 0.777 110 P CB 0.516 32.212 31.700 -0.007 0.000 0.794 111 D N -1.662 118.728 120.400 -0.017 0.000 2.358 111 D HA -0.007 4.635 4.640 0.002 0.000 0.224 111 D C 0.673 176.931 176.300 -0.069 0.000 1.123 111 D CA -0.062 53.915 54.000 -0.039 0.000 0.833 111 D CB -0.658 40.114 40.800 -0.046 0.000 0.946 111 D HN 0.248 nan 8.370 nan 0.000 0.505 112 H N 2.233 121.209 119.070 -0.156 0.000 3.094 112 H HA 0.038 4.596 4.556 0.002 0.000 0.320 112 H C -2.175 172.926 175.328 -0.379 0.000 1.000 112 H CA -0.881 55.004 56.048 -0.272 0.000 1.413 112 H CB 0.525 30.117 29.762 -0.282 0.000 1.405 112 H HN -0.106 nan 8.280 nan 0.000 0.586 113 P HA -0.084 nan 4.420 nan 0.000 0.269 113 P C 0.746 177.725 177.300 -0.536 0.000 1.217 113 P CA -0.080 62.729 63.100 -0.485 0.000 0.783 113 P CB 0.514 31.734 31.700 -0.800 0.000 0.898 114 N N 1.658 120.160 118.700 -0.330 0.000 2.521 114 N HA -0.108 4.633 4.740 0.002 0.000 0.188 114 N C 1.140 176.601 175.510 -0.082 0.000 1.146 114 N CA 0.684 53.651 53.050 -0.137 0.000 0.893 114 N CB -0.775 37.723 38.487 0.019 0.000 0.975 114 N HN 0.628 nan 8.380 nan 0.000 0.451 115 W N -0.528 120.735 121.300 -0.062 0.000 2.937 115 W HA 0.413 5.074 4.660 0.002 0.000 0.245 115 W C 0.044 176.215 176.519 -0.580 0.000 1.306 115 W CA -0.026 57.217 57.345 -0.172 0.000 1.470 115 W CB -0.335 29.032 29.460 -0.155 0.000 1.132 115 W HN 0.104 nan 8.180 nan 0.000 0.675 116 G N 0.001 108.211 108.800 -0.984 0.000 2.428 116 G HA2 0.464 4.426 3.960 0.002 0.000 0.305 116 G HA3 0.464 4.426 3.960 0.002 0.000 0.305 116 G C -1.111 172.810 174.900 -1.631 0.000 1.260 116 G CA -0.125 44.022 45.100 -1.589 0.000 0.853 116 G HN 0.388 nan 8.290 nan 0.000 0.480 117 G N -1.723 106.382 108.800 -1.159 0.000 2.427 117 G HA2 0.460 4.421 3.960 0.002 0.000 0.306 117 G HA3 0.460 4.421 3.960 0.002 0.000 0.306 117 G C -0.514 174.202 174.900 -0.306 0.000 1.280 117 G CA 0.563 45.104 45.100 -0.932 0.000 0.837 117 G HN 0.371 nan 8.290 nan 0.000 0.482 118 D N -0.935 119.410 120.400 -0.091 0.000 2.183 118 D HA 0.126 4.768 4.640 0.002 0.000 0.203 118 D C -0.105 176.053 176.300 -0.235 0.000 0.969 118 D CA 1.612 55.568 54.000 -0.073 0.000 0.842 118 D CB 0.051 40.891 40.800 0.068 0.000 0.957 118 D HN 0.267 nan 8.370 nan 0.000 0.484 119 Y N -0.644 119.753 120.300 0.161 0.000 2.553 119 Y HA 0.385 4.937 4.550 0.002 0.000 0.347 119 Y C -0.211 175.861 175.900 0.286 0.000 1.019 119 Y CA -1.088 57.162 58.100 0.250 0.000 1.032 119 Y CB 2.089 40.826 38.460 0.462 0.000 1.284 119 Y HN -0.360 nan 8.280 nan 0.000 0.466 120 E N 2.631 123.072 120.200 0.401 0.000 2.256 120 E HA 0.542 4.893 4.350 0.002 0.000 0.268 120 E C -2.043 174.669 176.600 0.187 0.000 0.877 120 E CA -0.772 55.812 56.400 0.307 0.000 0.757 120 E CB 1.852 31.730 29.700 0.297 0.000 1.183 120 E HN 0.704 nan 8.360 nan 0.000 0.418 121 L N 5.971 127.227 121.223 0.054 0.000 2.319 121 L HA 0.531 4.872 4.340 0.002 0.000 0.281 121 L C -1.077 175.756 176.870 -0.063 0.000 1.005 121 L CA -0.458 54.360 54.840 -0.037 0.000 0.828 121 L CB 0.896 42.730 42.059 -0.375 0.000 1.227 121 L HN 0.650 nan 8.230 nan 0.000 0.415 122 M N 6.067 125.702 119.600 0.059 0.000 2.456 122 M HA 0.509 4.990 4.480 0.002 0.000 0.324 122 M C -1.004 175.396 176.300 0.166 0.000 1.124 122 M CA -0.541 54.830 55.300 0.118 0.000 0.959 122 M CB 2.484 35.263 32.600 0.298 0.000 1.692 122 M HN 0.429 nan 8.290 nan 0.000 0.444 123 I N 1.902 122.538 120.570 0.111 0.000 2.448 123 I HA 0.289 4.460 4.170 0.002 0.000 0.281 123 I C -1.408 174.872 176.117 0.271 0.000 1.027 123 I CA -0.477 60.811 61.300 -0.020 0.000 1.111 123 I CB 0.961 38.651 38.000 -0.517 0.000 1.236 123 I HN 0.587 nan 8.210 nan 0.000 0.452 124 W N 6.548 127.873 121.300 0.041 0.000 2.316 124 W HA 0.373 5.034 4.660 0.002 0.000 0.311 124 W C 0.711 177.311 176.519 0.135 0.000 1.217 124 W CA -0.585 56.792 57.345 0.054 0.000 1.199 124 W CB 0.544 30.021 29.460 0.028 0.000 1.202 124 W HN 0.420 nan 8.180 nan 0.000 0.528 125 L N 2.676 124.040 121.223 0.235 0.000 2.664 125 L HA 0.500 4.841 4.340 0.002 0.000 0.233 125 L C 0.735 177.782 176.870 0.295 0.000 1.113 125 L CA 0.034 55.036 54.840 0.270 0.000 0.896 125 L CB -0.344 41.926 42.059 0.351 0.000 1.163 125 L HN 0.411 nan 8.230 nan 0.000 0.497 126 A N 0.707 123.577 122.820 0.083 0.000 2.604 126 A HA 0.735 5.056 4.320 0.002 0.000 0.295 126 A C -0.986 176.480 177.584 -0.197 0.000 1.067 126 A CA -0.538 51.417 52.037 -0.135 0.000 0.683 126 A CB 1.756 20.488 19.000 -0.447 0.000 1.281 126 A HN 0.110 nan 8.150 nan 0.000 0.407 127 R N 1.810 122.169 120.500 -0.235 0.000 2.797 127 R HA 0.460 4.801 4.340 0.002 0.000 0.274 127 R C -2.077 174.224 176.300 0.001 0.000 1.652 127 R CA -0.259 55.823 56.100 -0.030 0.000 1.175 127 R CB 0.527 30.914 30.300 0.144 0.000 1.283 127 R HN 0.670 nan 8.270 nan 0.000 0.513 128 Y N 0.727 121.021 120.300 -0.010 0.000 2.420 128 Y HA 0.482 5.033 4.550 0.002 0.000 0.334 128 Y C 1.323 177.171 175.900 -0.088 0.000 1.094 128 Y CA -0.491 57.584 58.100 -0.041 0.000 1.126 128 Y CB 2.168 40.591 38.460 -0.061 0.000 1.217 128 Y HN 0.758 nan 8.280 nan 0.000 0.462 129 G N 0.612 109.468 108.800 0.093 0.000 2.143 129 G HA2 -0.007 3.954 3.960 0.002 0.000 0.249 129 G HA3 -0.007 3.954 3.960 0.002 0.000 0.249 129 G C 0.923 175.786 174.900 -0.062 0.000 0.981 129 G CA 0.509 45.612 45.100 0.006 0.000 0.665 129 G HN 1.876 nan 8.290 nan 0.000 0.528 130 G N -0.768 107.972 108.800 -0.101 0.000 2.136 130 G HA2 -0.104 3.857 3.960 0.002 0.000 0.242 130 G HA3 -0.104 3.857 3.960 0.002 0.000 0.242 130 G C 0.640 175.322 174.900 -0.364 0.000 0.989 130 G CA 0.636 45.619 45.100 -0.195 0.000 0.682 130 G HN 2.218 nan 8.290 nan 0.000 0.522 131 I N -2.365 117.993 120.570 -0.355 0.000 3.060 131 I HA 0.678 4.849 4.170 0.002 0.000 0.285 131 I C 0.380 176.180 176.117 -0.527 0.000 1.190 131 I CA -0.860 60.191 61.300 -0.415 0.000 1.363 131 I CB 0.412 38.061 38.000 -0.585 0.000 1.396 131 I HN -0.011 nan 8.210 nan 0.000 0.607 132 Y N 2.206 122.413 120.300 -0.155 0.000 2.524 132 Y HA 0.593 5.143 4.550 0.002 0.000 0.344 132 Y C -2.063 173.717 175.900 -0.200 0.000 1.012 132 Y CA -2.043 55.885 58.100 -0.287 0.000 1.068 132 Y CB 1.196 39.541 38.460 -0.191 0.000 1.249 132 Y HN 0.516 nan 8.280 nan 0.000 0.468 133 P HA 0.179 nan 4.420 nan 0.000 0.279 133 P C -0.395 176.895 177.300 -0.016 0.000 1.282 133 P CA -0.325 62.603 63.100 -0.286 0.000 0.788 133 P CB 1.056 32.189 31.700 -0.946 0.000 1.139 134 I N -0.156 120.465 120.570 0.084 0.000 2.710 134 I HA 0.163 4.334 4.170 0.002 0.000 0.286 134 I C 1.617 177.826 176.117 0.153 0.000 1.181 134 I CA 1.672 63.042 61.300 0.116 0.000 1.430 134 I CB -0.868 37.185 38.000 0.088 0.000 1.367 134 I HN 0.871 nan 8.210 nan 0.000 0.577 135 G N 5.688 114.597 108.800 0.181 0.000 2.488 135 G HA2 -0.159 3.802 3.960 0.002 0.000 0.237 135 G HA3 -0.159 3.802 3.960 0.002 0.000 0.237 135 G C -0.175 174.922 174.900 0.328 0.000 1.209 135 G CA -0.035 45.180 45.100 0.192 0.000 0.929 135 G HN 0.979 nan 8.290 nan 0.000 0.578 136 T N -2.620 112.058 114.554 0.206 0.000 2.896 136 T HA 0.617 4.968 4.350 0.002 0.000 0.297 136 T C -0.292 174.143 174.700 -0.441 0.000 1.108 136 T CA 0.148 62.216 62.100 -0.053 0.000 1.004 136 T CB 2.109 70.925 68.868 -0.087 0.000 1.159 136 T HN 1.784 nan 8.240 nan 0.000 0.499 137 F N 2.755 121.974 119.950 -1.218 0.000 2.578 137 F HA 0.237 4.765 4.527 0.002 0.000 0.376 137 F C 1.368 176.900 175.800 -0.447 0.000 1.085 137 F CA 0.132 57.426 58.000 -1.178 0.000 1.260 137 F CB 0.579 38.957 39.000 -1.037 0.000 1.095 137 F HN 0.876 nan 8.300 nan 0.000 0.573 138 H N 3.215 121.500 119.070 -1.309 0.000 2.367 138 H HA 0.273 4.830 4.556 0.002 0.000 0.304 138 H C -0.107 174.593 175.328 -1.046 0.000 1.023 138 H CA 1.261 56.812 56.048 -0.829 0.000 1.342 138 H CB 0.405 29.922 29.762 -0.409 0.000 1.486 138 H HN 0.626 nan 8.280 nan 0.000 0.596 139 S N -0.376 114.679 115.700 -1.076 0.000 2.645 139 S HA 0.281 4.752 4.470 0.002 0.000 0.268 139 S C -1.366 173.160 174.600 -0.123 0.000 1.110 139 S CA -1.096 56.867 58.200 -0.396 0.000 0.823 139 S CB 2.252 65.485 63.200 0.055 0.000 1.091 139 S HN 0.282 nan 8.310 nan 0.000 0.466 140 Q N 0.031 119.942 119.800 0.186 0.000 2.222 140 Q HA 0.763 5.104 4.340 0.002 0.000 0.252 140 Q C -1.147 174.930 176.000 0.128 0.000 0.926 140 Q CA -0.860 55.077 55.803 0.222 0.000 0.899 140 Q CB 2.046 30.927 28.738 0.239 0.000 1.250 140 Q HN 0.664 nan 8.270 nan 0.000 0.441 141 V N 2.233 122.226 119.914 0.132 0.000 2.888 141 V HA 0.359 4.481 4.120 0.002 0.000 0.309 141 V C -1.720 174.440 176.094 0.109 0.000 1.114 141 V CA -0.789 61.517 62.300 0.009 0.000 0.940 141 V CB 2.404 34.023 31.823 -0.341 0.000 1.021 141 V HN 0.742 nan 8.190 nan 0.000 0.426 142 N N 6.168 124.885 118.700 0.030 0.000 2.439 142 N HA 0.723 5.465 4.740 0.002 0.000 0.249 142 N C -1.103 174.405 175.510 -0.003 0.000 1.003 142 N CA 0.014 53.100 53.050 0.061 0.000 0.942 142 N CB 1.078 39.585 38.487 0.034 0.000 1.115 142 N HN 0.636 nan 8.380 nan 0.000 0.505 143 L N 0.129 121.408 121.223 0.093 0.000 2.465 143 L HA 0.581 4.922 4.340 0.002 0.000 0.257 143 L C 0.395 177.389 176.870 0.206 0.000 0.988 143 L CA -1.104 53.669 54.840 -0.113 0.000 0.827 143 L CB 1.907 43.466 42.059 -0.833 0.000 1.397 143 L HN 0.494 nan 8.230 nan 0.000 0.410 144 A N 1.505 124.386 122.820 0.102 0.000 2.826 144 A HA -0.008 4.313 4.320 0.002 0.000 0.274 144 A C 1.284 179.026 177.584 0.265 0.000 1.443 144 A CA 1.497 53.684 52.037 0.250 0.000 0.833 144 A CB -2.059 17.264 19.000 0.537 0.000 1.023 144 A HN 2.115 nan 8.150 nan 0.000 0.600 145 G N -2.741 106.157 108.800 0.163 0.000 2.159 145 G HA2 -0.241 3.720 3.960 0.002 0.000 0.256 145 G HA3 -0.241 3.720 3.960 0.002 0.000 0.256 145 G C 0.126 175.081 174.900 0.092 0.000 0.977 145 G CA 1.129 46.297 45.100 0.114 0.000 0.652 145 G HN 1.322 nan 8.290 nan 0.000 0.531 146 R N -0.919 119.643 120.500 0.104 0.000 2.888 146 R HA 0.663 5.004 4.340 0.002 0.000 0.264 146 R C -0.837 175.350 176.300 -0.189 0.000 1.045 146 R CA -0.584 55.449 56.100 -0.112 0.000 0.962 146 R CB 1.279 31.378 30.300 -0.336 0.000 1.210 146 R HN 0.104 nan 8.270 nan 0.000 0.479 147 T N 0.923 115.296 114.554 -0.302 0.000 2.829 147 T HA 0.410 4.761 4.350 0.002 0.000 0.282 147 T C -1.133 173.345 174.700 -0.370 0.000 0.990 147 T CA -0.381 61.609 62.100 -0.184 0.000 1.028 147 T CB 0.483 69.313 68.868 -0.064 0.000 0.951 147 T HN 0.273 nan 8.240 nan 0.000 0.460 148 W N 1.098 122.483 121.300 0.142 0.000 2.736 148 W HA 0.433 5.094 4.660 0.001 0.000 0.335 148 W C -0.455 176.196 176.519 0.220 0.000 1.059 148 W CA -0.965 56.508 57.345 0.214 0.000 1.226 148 W CB 0.862 30.530 29.460 0.347 0.000 1.416 148 W HN 0.419 nan 8.180 nan 0.000 0.505 149 D N 2.737 123.430 120.400 0.490 0.000 2.339 149 D HA 0.181 4.822 4.640 0.002 0.000 0.241 149 D C -0.647 175.926 176.300 0.456 0.000 1.183 149 D CA -0.354 53.974 54.000 0.547 0.000 0.859 149 D CB 1.230 42.409 40.800 0.633 0.000 1.067 149 D HN 0.151 nan 8.370 nan 0.000 0.484 150 L N 3.945 125.257 121.223 0.148 0.000 2.290 150 L HA 0.367 4.708 4.340 0.002 0.000 0.284 150 L C -1.285 175.531 176.870 -0.090 0.000 1.078 150 L CA -0.314 54.434 54.840 -0.152 0.000 0.815 150 L CB 0.348 42.157 42.059 -0.418 0.000 1.162 150 L HN 0.231 nan 8.230 nan 0.000 0.435 151 W N 3.642 124.794 121.300 -0.247 0.000 2.606 151 W HA 0.732 5.393 4.660 0.002 0.000 0.332 151 W C -0.107 176.292 176.519 -0.200 0.000 1.052 151 W CA -0.416 56.832 57.345 -0.162 0.000 1.223 151 W CB 1.952 31.327 29.460 -0.141 0.000 1.383 151 W HN 0.681 nan 8.180 nan 0.000 0.524 152 T N -0.207 114.367 114.554 0.034 0.000 2.909 152 T HA 0.935 5.286 4.350 0.002 0.000 0.299 152 T C -0.314 174.315 174.700 -0.118 0.000 1.073 152 T CA -0.270 61.743 62.100 -0.144 0.000 0.999 152 T CB 2.031 70.791 68.868 -0.180 0.000 1.098 152 T HN 0.948 nan 8.240 nan 0.000 0.477 153 G N 0.562 109.211 108.800 -0.253 0.000 2.435 153 G HA2 0.518 4.479 3.960 0.002 0.000 0.296 153 G HA3 0.518 4.479 3.960 0.002 0.000 0.296 153 G C -2.416 172.270 174.900 -0.357 0.000 1.240 153 G CA -0.864 44.140 45.100 -0.159 0.000 0.872 153 G HN 0.719 nan 8.290 nan 0.000 0.480 154 Y N 0.125 120.402 120.300 -0.039 0.000 2.462 154 Y HA 0.575 5.126 4.550 0.002 0.000 0.346 154 Y C 0.145 176.039 175.900 -0.009 0.000 0.976 154 Y CA -0.689 57.386 58.100 -0.042 0.000 1.044 154 Y CB 2.510 40.944 38.460 -0.042 0.000 1.230 154 Y HN 0.539 nan 8.280 nan 0.000 0.455 155 N N 2.220 121.001 118.700 0.134 0.000 2.564 155 N HA 0.451 5.192 4.740 0.002 0.000 0.248 155 N C 0.444 176.008 175.510 0.090 0.000 0.986 155 N CA 0.459 53.567 53.050 0.097 0.000 0.921 155 N CB 0.419 38.947 38.487 0.068 0.000 1.136 155 N HN 0.955 nan 8.380 nan 0.000 0.509 156 G N 3.793 112.639 108.800 0.076 0.000 2.561 156 G HA2 -0.420 3.541 3.960 0.002 0.000 0.289 156 G HA3 -0.420 3.541 3.960 0.002 0.000 0.289 156 G C 0.619 175.559 174.900 0.067 0.000 1.169 156 G CA 0.580 45.708 45.100 0.046 0.000 0.980 156 G HN 0.740 nan 8.290 nan 0.000 0.550 157 N N 0.775 119.511 118.700 0.059 0.000 2.336 157 N HA 0.135 4.876 4.740 0.002 0.000 0.189 157 N C 1.199 176.798 175.510 0.148 0.000 1.113 157 N CA 0.944 54.031 53.050 0.061 0.000 0.858 157 N CB 0.066 38.565 38.487 0.019 0.000 0.970 157 N HN 0.748 nan 8.380 nan 0.000 0.471 158 M N 1.216 120.891 119.600 0.124 0.000 2.120 158 M HA 0.199 4.680 4.480 0.002 0.000 0.354 158 M C -0.229 176.034 176.300 -0.062 0.000 1.287 158 M CA -0.578 54.728 55.300 0.010 0.000 1.103 158 M CB 1.176 33.776 32.600 -0.001 0.000 1.623 158 M HN -0.064 nan 8.290 nan 0.000 0.471 159 R N 3.720 124.034 120.500 -0.310 0.000 2.340 159 R HA 0.491 4.833 4.340 0.002 0.000 0.300 159 R C -1.593 174.494 176.300 -0.355 0.000 1.069 159 R CA -0.359 55.359 56.100 -0.636 0.000 0.984 159 R CB 0.790 30.690 30.300 -0.668 0.000 1.003 159 R HN 0.627 nan 8.270 nan 0.000 0.459 160 V N 5.848 125.493 119.914 -0.449 0.000 2.409 160 V HA 0.292 4.413 4.120 0.002 0.000 0.291 160 V C -1.111 174.736 176.094 -0.412 0.000 1.020 160 V CA -0.738 61.418 62.300 -0.241 0.000 0.848 160 V CB 1.224 32.994 31.823 -0.088 0.000 0.990 160 V HN 0.655 nan 8.190 nan 0.000 0.430 161 Y N 2.126 122.386 120.300 -0.067 0.000 2.369 161 Y HA 0.548 5.100 4.550 0.002 0.000 0.337 161 Y C 0.671 176.476 175.900 -0.159 0.000 0.961 161 Y CA -0.364 57.627 58.100 -0.182 0.000 1.186 161 Y CB 1.874 40.212 38.460 -0.204 0.000 1.139 161 Y HN 0.567 nan 8.280 nan 0.000 0.494 162 S N 4.436 120.073 115.700 -0.105 0.000 2.498 162 S HA 0.533 5.004 4.470 0.002 0.000 0.317 162 S C -1.071 173.400 174.600 -0.215 0.000 1.090 162 S CA -0.699 57.428 58.200 -0.122 0.000 1.089 162 S CB 0.272 63.293 63.200 -0.298 0.000 0.997 162 S HN 0.347 nan 8.310 nan 0.000 0.470 163 F N 2.929 122.833 119.950 -0.076 0.000 2.385 163 F HA 0.523 5.051 4.527 0.001 0.000 0.360 163 F C -0.210 175.707 175.800 0.194 0.000 1.122 163 F CA -0.781 57.239 58.000 0.033 0.000 1.090 163 F CB 0.616 39.473 39.000 -0.239 0.000 1.150 163 F HN 0.259 nan 8.300 nan 0.000 0.472 164 L N 5.818 127.313 121.223 0.453 0.000 2.334 164 L HA 0.617 4.958 4.340 0.002 0.000 0.273 164 L C -2.359 174.782 176.870 0.452 0.000 1.013 164 L CA -2.425 52.616 54.840 0.335 0.000 0.816 164 L CB 1.514 43.547 42.059 -0.043 0.000 1.278 164 L HN 0.273 nan 8.230 nan 0.000 0.431 165 P HA 0.226 nan 4.420 nan 0.000 0.276 165 P C -2.285 175.060 177.300 0.075 0.000 1.243 165 P CA -1.407 61.726 63.100 0.055 0.000 0.768 165 P CB 0.400 32.128 31.700 0.047 0.000 0.856 166 P HA -0.098 nan 4.420 nan 0.000 0.218 166 P C 0.004 177.328 177.300 0.040 0.000 1.149 166 P CA 1.413 64.547 63.100 0.057 0.000 0.817 166 P CB 0.191 31.909 31.700 0.030 0.000 0.785 167 S N -2.784 112.931 115.700 0.024 0.000 2.533 167 S HA 0.629 5.100 4.470 0.002 0.000 0.271 167 S C 0.020 174.648 174.600 0.047 0.000 1.143 167 S CA -0.221 58.001 58.200 0.035 0.000 0.891 167 S CB 1.387 64.600 63.200 0.022 0.000 1.105 167 S HN 0.422 nan 8.310 nan 0.000 0.468 168 G N 2.506 111.353 108.800 0.078 0.000 2.645 168 G HA2 0.117 4.078 3.960 0.002 0.000 0.239 168 G HA3 0.117 4.078 3.960 0.002 0.000 0.239 168 G C -0.865 174.126 174.900 0.151 0.000 1.331 168 G CA 0.505 45.672 45.100 0.111 0.000 0.890 168 G HN 1.652 nan 8.290 nan 0.000 0.572 169 D N -1.349 119.159 120.400 0.181 0.000 2.553 169 D HA 0.693 5.334 4.640 0.002 0.000 0.249 169 D C 0.066 176.471 176.300 0.175 0.000 1.062 169 D CA -0.967 53.178 54.000 0.241 0.000 1.085 169 D CB 1.050 42.099 40.800 0.416 0.000 1.350 169 D HN 0.863 nan 8.370 nan 0.000 0.575 170 I N 0.365 121.090 120.570 0.258 0.000 2.623 170 I HA 0.296 4.467 4.170 0.002 0.000 0.275 170 I C 0.864 177.079 176.117 0.163 0.000 1.108 170 I CA -0.574 60.840 61.300 0.191 0.000 1.120 170 I CB 1.238 39.352 38.000 0.189 0.000 1.249 170 I HN 0.191 nan 8.210 nan 0.000 0.500 171 R N 1.712 122.062 120.500 -0.250 0.000 2.275 171 R HA 0.134 4.475 4.340 0.002 0.000 0.199 171 R C -0.352 175.680 176.300 -0.447 0.000 0.989 171 R CA 0.630 56.172 56.100 -0.930 0.000 1.016 171 R CB 0.203 29.923 30.300 -0.967 0.000 0.918 171 R HN 0.521 nan 8.270 nan 0.000 0.473 172 D N -0.297 120.078 120.400 -0.042 0.000 2.686 172 D HA 0.195 4.836 4.640 0.002 0.000 0.249 172 D C -1.602 174.893 176.300 0.326 0.000 1.260 172 D CA -0.299 53.775 54.000 0.122 0.000 0.910 172 D CB 1.840 42.668 40.800 0.047 0.000 1.323 172 D HN -0.140 nan 8.370 nan 0.000 0.561 173 F N 1.188 121.276 119.950 0.230 0.000 2.591 173 F HA 0.438 4.966 4.527 0.002 0.000 0.309 173 F C -1.313 174.648 175.800 0.269 0.000 1.098 173 F CA -0.368 57.803 58.000 0.285 0.000 0.937 173 F CB 1.928 41.181 39.000 0.421 0.000 1.250 173 F HN 0.078 nan 8.300 nan 0.000 0.447 174 S N 3.312 118.709 115.700 -0.505 0.000 2.570 174 S HA 0.860 5.331 4.470 0.002 0.000 0.286 174 S C -1.165 172.923 174.600 -0.853 0.000 1.099 174 S CA -0.531 57.384 58.200 -0.476 0.000 0.913 174 S CB 1.473 64.574 63.200 -0.165 0.000 1.085 174 S HN 1.107 nan 8.310 nan 0.000 0.480 175 C N 0.072 119.064 119.300 -0.514 0.000 3.259 175 C HA 0.752 5.213 4.460 0.002 0.000 0.344 175 C C -2.252 172.640 174.990 -0.163 0.000 1.401 175 C CA -0.845 57.984 59.018 -0.315 0.000 1.219 175 C CB 1.017 28.595 27.740 -0.269 0.000 1.521 175 C HN 0.779 nan 8.230 nan 0.000 0.455 176 D N 0.482 120.840 120.400 -0.070 0.000 2.440 176 D HA 0.472 5.113 4.640 0.002 0.000 0.239 176 D C 0.902 177.182 176.300 -0.033 0.000 1.084 176 D CA -0.516 53.434 54.000 -0.082 0.000 0.843 176 D CB 1.018 41.777 40.800 -0.067 0.000 1.097 176 D HN 0.590 nan 8.370 nan 0.000 0.531 177 I N 2.718 123.202 120.570 -0.143 0.000 2.567 177 I HA -0.196 3.975 4.170 0.002 0.000 0.257 177 I C 2.140 178.255 176.117 -0.003 0.000 1.184 177 I CA 0.498 61.687 61.300 -0.185 0.000 1.451 177 I CB 0.060 37.836 38.000 -0.373 0.000 1.089 177 I HN 0.184 nan 8.210 nan 0.000 0.441 178 K N 0.736 121.141 120.400 0.007 0.000 2.280 178 K HA -0.165 4.156 4.320 0.002 0.000 0.202 178 K C 1.419 178.057 176.600 0.063 0.000 1.047 178 K CA 1.134 57.468 56.287 0.079 0.000 0.942 178 K CB -0.452 32.036 32.500 -0.020 0.000 0.739 178 K HN 0.337 nan 8.250 nan 0.000 0.457 179 D N -0.095 120.316 120.400 0.019 0.000 2.144 179 D HA -0.125 4.516 4.640 0.002 0.000 0.199 179 D C 1.799 177.998 176.300 -0.169 0.000 0.984 179 D CA 0.929 54.883 54.000 -0.076 0.000 0.834 179 D CB -0.216 40.487 40.800 -0.161 0.000 0.955 179 D HN 0.141 nan 8.370 nan 0.000 0.465 180 F N -0.167 119.598 119.950 -0.309 0.000 2.128 180 F HA -0.026 4.503 4.527 0.003 0.000 0.295 180 F C 2.175 177.796 175.800 -0.297 0.000 1.100 180 F CA 0.488 58.189 58.000 -0.499 0.000 1.260 180 F CB -0.723 37.707 39.000 -0.950 0.000 1.009 180 F HN -0.127 nan 8.300 nan 0.000 0.476 181 F N 0.857 120.766 119.950 -0.068 0.000 2.126 181 F HA -0.215 4.313 4.527 0.001 0.000 0.299 181 F C 2.233 177.983 175.800 -0.082 0.000 1.096 181 F CA 1.272 59.172 58.000 -0.166 0.000 1.255 181 F CB -1.012 37.885 39.000 -0.172 0.000 0.997 181 F HN -0.050 nan 8.300 nan 0.000 0.479 182 N N -0.842 117.945 118.700 0.145 0.000 2.166 182 N HA -0.238 4.503 4.740 0.002 0.000 0.186 182 N C 1.833 177.374 175.510 0.052 0.000 1.019 182 N CA 1.283 54.382 53.050 0.081 0.000 0.856 182 N CB -0.969 37.546 38.487 0.046 0.000 0.993 182 N HN 0.397 nan 8.380 nan 0.000 0.426 183 Y N 1.595 121.864 120.300 -0.053 0.000 2.181 183 Y HA -0.094 4.457 4.550 0.001 0.000 0.288 183 Y C 2.078 177.983 175.900 0.009 0.000 1.146 183 Y CA 1.398 59.470 58.100 -0.047 0.000 1.164 183 Y CB -0.438 37.966 38.460 -0.093 0.000 0.982 183 Y HN -0.031 nan 8.280 nan 0.000 0.515 184 L N 0.229 121.389 121.223 -0.105 0.000 2.093 184 L HA -0.177 4.164 4.340 0.002 0.000 0.208 184 L C 2.595 179.419 176.870 -0.077 0.000 1.085 184 L CA 1.821 56.542 54.840 -0.197 0.000 0.755 184 L CB -0.621 41.216 42.059 -0.370 0.000 0.904 184 L HN 0.325 nan 8.230 nan 0.000 0.435 185 E N 0.423 120.640 120.200 0.030 0.000 2.077 185 E HA -0.221 4.130 4.350 0.002 0.000 0.193 185 E C 2.373 178.949 176.600 -0.040 0.000 0.989 185 E CA 1.116 57.559 56.400 0.072 0.000 0.800 185 E CB 0.155 29.916 29.700 0.102 0.000 0.746 185 E HN 0.375 nan 8.360 nan 0.000 0.452 186 R N -0.131 120.306 120.500 -0.105 0.000 2.057 186 R HA -0.012 4.329 4.340 0.002 0.000 0.229 186 R C 1.795 177.970 176.300 -0.208 0.000 1.136 186 R CA 1.463 57.483 56.100 -0.133 0.000 0.952 186 R CB -0.123 30.100 30.300 -0.129 0.000 0.848 186 R HN 0.199 nan 8.270 nan 0.000 0.430 187 N N -0.743 117.723 118.700 -0.390 0.000 2.282 187 N HA 0.009 4.750 4.740 0.002 0.000 0.185 187 N C 0.596 175.725 175.510 -0.635 0.000 1.099 187 N CA 0.603 53.337 53.050 -0.528 0.000 0.878 187 N CB 0.590 38.628 38.487 -0.748 0.000 0.993 187 N HN 0.336 nan 8.380 nan 0.000 0.481 188 H N -0.879 118.047 119.070 -0.239 0.000 3.078 188 H HA 0.233 4.790 4.556 0.002 0.000 0.263 188 H C 0.765 176.098 175.328 0.008 0.000 1.177 188 H CA 0.431 56.419 56.048 -0.100 0.000 1.128 188 H CB 1.018 30.661 29.762 -0.198 0.000 1.623 188 H HN 0.177 nan 8.280 nan 0.000 0.592 189 G N 1.795 110.624 108.800 0.048 0.000 2.203 189 G HA2 -0.352 3.609 3.960 0.002 0.000 0.263 189 G HA3 -0.352 3.609 3.960 0.002 0.000 0.263 189 G C 0.025 174.964 174.900 0.065 0.000 1.012 189 G CA 0.491 45.623 45.100 0.053 0.000 0.749 189 G HN 0.555 nan 8.290 nan 0.000 0.512 190 Y N 2.037 122.302 120.300 -0.057 0.000 2.650 190 Y HA 0.411 4.962 4.550 0.001 0.000 0.331 190 Y C -1.520 174.290 175.900 -0.151 0.000 1.165 190 Y CA -1.557 56.447 58.100 -0.160 0.000 1.473 190 Y CB 0.930 39.262 38.460 -0.213 0.000 1.224 190 Y HN 0.124 nan 8.280 nan 0.000 0.533 191 P HA 0.141 nan 4.420 nan 0.000 0.225 191 P C 0.069 176.969 177.300 -0.666 0.000 1.813 191 P CA 0.354 63.130 63.100 -0.540 0.000 1.013 191 P CB 0.237 31.749 31.700 -0.313 0.000 1.961 192 A N 3.046 125.542 122.820 -0.540 0.000 2.024 192 A HA -0.191 4.130 4.320 0.002 0.000 0.220 192 A C 2.158 179.622 177.584 -0.200 0.000 1.164 192 A CA 1.162 53.023 52.037 -0.292 0.000 0.643 192 A CB -0.661 18.326 19.000 -0.021 0.000 0.806 192 A HN 0.291 nan 8.150 nan 0.000 0.451 193 R N -0.495 119.907 120.500 -0.164 0.000 2.276 193 R HA -0.017 4.324 4.340 0.002 0.000 0.203 193 R C 1.107 177.344 176.300 -0.104 0.000 1.017 193 R CA 1.232 57.266 56.100 -0.110 0.000 1.010 193 R CB -0.038 30.214 30.300 -0.080 0.000 0.900 193 R HN 0.691 nan 8.270 nan 0.000 0.469 194 E N -0.369 119.750 120.200 -0.135 0.000 2.473 194 E HA 0.061 4.412 4.350 0.002 0.000 0.204 194 E C 0.008 176.557 176.600 -0.085 0.000 0.994 194 E CA 0.002 56.346 56.400 -0.094 0.000 0.945 194 E CB 0.581 30.235 29.700 -0.077 0.000 0.990 194 E HN 0.074 nan 8.360 nan 0.000 0.493 195 Q N 1.445 121.164 119.800 -0.135 0.000 2.271 195 Q HA 0.306 4.647 4.340 0.002 0.000 0.258 195 Q C -0.560 175.402 176.000 -0.063 0.000 0.936 195 Q CA -0.219 55.536 55.803 -0.080 0.000 0.909 195 Q CB 1.400 30.059 28.738 -0.133 0.000 1.253 195 Q HN 0.128 nan 8.270 nan 0.000 0.440 196 N N 1.973 120.660 118.700 -0.021 0.000 2.473 196 N HA 0.237 4.978 4.740 0.002 0.000 0.291 196 N C -0.368 175.132 175.510 -0.017 0.000 1.083 196 N CA -0.669 52.364 53.050 -0.029 0.000 0.951 196 N CB 1.616 40.096 38.487 -0.012 0.000 1.164 196 N HN 0.344 nan 8.380 nan 0.000 0.480 197 L N 2.799 123.997 121.223 -0.042 0.000 2.455 197 L HA 0.095 4.436 4.340 0.002 0.000 0.272 197 L C 0.837 177.723 176.870 0.026 0.000 1.174 197 L CA 0.434 55.264 54.840 -0.018 0.000 0.869 197 L CB 0.204 42.235 42.059 -0.046 0.000 1.130 197 L HN 0.532 nan 8.230 nan 0.000 0.474 198 I N 4.928 125.536 120.570 0.062 0.000 3.366 198 I HA 0.173 4.344 4.170 0.002 0.000 0.267 198 I C 0.371 176.543 176.117 0.093 0.000 1.149 198 I CA 0.984 62.319 61.300 0.059 0.000 1.436 198 I CB -0.107 37.906 38.000 0.022 0.000 1.379 198 I HN 0.503 nan 8.210 nan 0.000 0.460 199 V N -2.046 117.946 119.914 0.130 0.000 3.130 199 V HA 0.625 4.746 4.120 0.002 0.000 0.310 199 V C -1.562 174.621 176.094 0.148 0.000 1.158 199 V CA -0.655 61.709 62.300 0.107 0.000 1.029 199 V CB 3.059 34.904 31.823 0.037 0.000 1.057 199 V HN 0.226 nan 8.190 nan 0.000 0.436 200 Y N 2.332 122.633 120.300 0.002 0.000 2.359 200 Y HA 0.699 5.250 4.550 0.002 0.000 0.336 200 Y C -0.951 175.013 175.900 0.107 0.000 1.098 200 Y CA -1.070 57.074 58.100 0.073 0.000 1.272 200 Y CB 1.233 39.758 38.460 0.108 0.000 1.112 200 Y HN 0.978 nan 8.280 nan 0.000 0.481 201 Q N 3.231 123.189 119.800 0.264 0.000 2.456 201 Q HA 0.800 5.141 4.340 0.002 0.000 0.283 201 Q C -1.779 174.222 176.000 0.001 0.000 1.084 201 Q CA -1.255 54.557 55.803 0.014 0.000 0.801 201 Q CB 3.773 32.358 28.738 -0.255 0.000 1.434 201 Q HN 0.400 nan 8.270 nan 0.000 0.419 202 V N -0.066 119.653 119.914 -0.324 0.000 2.876 202 V HA 0.981 5.102 4.120 0.002 0.000 0.312 202 V C -0.700 175.211 176.094 -0.305 0.000 1.085 202 V CA 0.167 62.192 62.300 -0.457 0.000 0.945 202 V CB 1.885 33.177 31.823 -0.884 0.000 1.017 202 V HN 0.919 nan 8.190 nan 0.000 0.428 203 G N 2.405 111.038 108.800 -0.278 0.000 2.428 203 G HA2 0.506 4.467 3.960 0.002 0.000 0.305 203 G HA3 0.506 4.467 3.960 0.002 0.000 0.305 203 G C -0.978 173.626 174.900 -0.493 0.000 1.260 203 G CA 0.286 45.138 45.100 -0.414 0.000 0.853 203 G HN 0.983 nan 8.290 nan 0.000 0.480 204 T N 0.412 114.651 114.554 -0.526 0.000 2.881 204 T HA 0.536 4.887 4.350 0.002 0.000 0.291 204 T C -1.009 173.604 174.700 -0.145 0.000 0.990 204 T CA -0.347 61.489 62.100 -0.439 0.000 0.976 204 T CB 1.206 69.641 68.868 -0.721 0.000 0.970 204 T HN 0.386 nan 8.240 nan 0.000 0.438 205 E N 3.200 123.344 120.200 -0.094 0.000 2.223 205 E HA 0.344 4.695 4.350 0.002 0.000 0.282 205 E C -0.522 175.903 176.600 -0.292 0.000 1.046 205 E CA -0.430 55.861 56.400 -0.183 0.000 0.857 205 E CB 0.598 30.142 29.700 -0.260 0.000 1.055 205 E HN 0.569 nan 8.360 nan 0.000 0.409 206 C N 4.153 123.128 119.300 -0.541 0.000 2.322 206 C HA 0.362 4.823 4.460 0.002 0.000 0.324 206 C C 0.523 175.140 174.990 -0.620 0.000 1.284 206 C CA -0.652 57.937 59.018 -0.715 0.000 1.606 206 C CB -0.554 26.342 27.740 -1.407 0.000 2.251 206 C HN 0.805 nan 8.230 nan 0.000 0.502 207 F N 1.270 121.023 119.950 -0.329 0.000 2.482 207 F HA 0.269 4.797 4.527 0.002 0.000 0.278 207 F C 1.594 177.385 175.800 -0.015 0.000 0.969 207 F CA 0.632 58.514 58.000 -0.197 0.000 1.223 207 F CB -0.426 38.523 39.000 -0.085 0.000 1.140 207 F HN 0.591 nan 8.300 nan 0.000 0.672 208 T N -2.045 112.762 114.554 0.422 0.000 2.821 208 T HA 0.707 5.058 4.350 0.002 0.000 0.306 208 T C -0.268 174.759 174.700 0.545 0.000 1.313 208 T CA -0.447 61.928 62.100 0.458 0.000 1.012 208 T CB 1.588 70.621 68.868 0.275 0.000 1.298 208 T HN 0.955 nan 8.240 nan 0.000 0.502 209 G N -0.870 108.179 108.800 0.414 0.000 2.362 209 G HA2 0.595 4.556 3.960 0.002 0.000 0.517 209 G HA3 0.595 4.556 3.960 0.002 0.000 0.517 209 G C 0.194 175.072 174.900 -0.038 0.000 1.256 209 G CA 0.399 45.598 45.100 0.165 0.000 1.027 209 G HN 2.864 nan 8.290 nan 0.000 0.491 210 G N -1.241 107.404 108.800 -0.258 0.000 2.631 210 G HA2 0.398 4.359 3.960 0.002 0.000 0.504 210 G HA3 0.398 4.359 3.960 0.002 0.000 0.504 210 G C -2.532 172.246 174.900 -0.203 0.000 1.306 210 G CA 0.248 45.106 45.100 -0.403 0.000 0.897 210 G HN 1.432 nan 8.290 nan 0.000 0.520 211 P HA 0.499 nan 4.420 nan 0.000 0.264 211 P C 0.033 177.122 177.300 -0.351 0.000 1.193 211 P CA 1.026 63.968 63.100 -0.265 0.000 0.763 211 P CB 0.977 32.584 31.700 -0.155 0.000 0.810 212 A N 3.370 125.845 122.820 -0.575 0.000 2.454 212 A HA 0.818 5.139 4.320 0.002 0.000 0.302 212 A C -0.752 176.653 177.584 -0.299 0.000 1.079 212 A CA -0.713 51.026 52.037 -0.498 0.000 0.731 212 A CB 1.701 20.188 19.000 -0.855 0.000 1.299 212 A HN 0.514 nan 8.150 nan 0.000 0.413 213 R N 0.949 121.449 120.500 0.000 0.000 2.514 213 R HA 0.481 4.822 4.340 0.002 0.000 0.296 213 R C -2.081 174.181 176.300 -0.063 0.000 1.012 213 R CA -0.477 55.637 56.100 0.023 0.000 0.897 213 R CB 1.230 31.510 30.300 -0.033 0.000 1.184 213 R HN 0.709 nan 8.270 nan 0.000 0.440 214 F N 3.235 122.957 119.950 -0.381 0.000 2.410 214 F HA 0.423 4.951 4.527 0.002 0.000 0.349 214 F C -0.817 174.715 175.800 -0.445 0.000 1.117 214 F CA 0.020 57.569 58.000 -0.751 0.000 1.104 214 F CB 1.704 40.200 39.000 -0.840 0.000 1.122 214 F HN 0.303 nan 8.300 nan 0.000 0.483 215 T N 6.257 120.225 114.554 -0.977 0.000 2.786 215 T HA 0.197 4.548 4.350 0.002 0.000 0.283 215 T C -1.010 173.023 174.700 -1.112 0.000 0.992 215 T CA -0.437 61.168 62.100 -0.825 0.000 0.954 215 T CB 0.663 69.277 68.868 -0.423 0.000 0.934 215 T HN 0.759 nan 8.240 nan 0.000 0.440 216 C N 5.816 124.430 119.300 -1.143 0.000 2.200 216 C HA 0.337 4.798 4.460 0.002 0.000 0.328 216 C C 1.807 176.587 174.990 -0.351 0.000 1.148 216 C CA -0.657 57.900 59.018 -0.768 0.000 1.624 216 C CB -1.340 25.800 27.740 -1.000 0.000 2.167 216 C HN 0.987 nan 8.230 nan 0.000 0.484 217 R N 1.928 122.305 120.500 -0.205 0.000 2.120 217 R HA 0.037 4.378 4.340 0.002 0.000 0.234 217 R C -0.076 176.211 176.300 -0.021 0.000 1.123 217 R CA 1.165 57.201 56.100 -0.106 0.000 0.975 217 R CB 0.048 30.297 30.300 -0.086 0.000 0.866 217 R HN 0.810 nan 8.270 nan 0.000 0.446 218 D N -1.863 118.566 120.400 0.049 0.000 2.787 218 D HA 0.204 4.845 4.640 0.002 0.000 0.215 218 D C -1.998 174.455 176.300 0.256 0.000 1.246 218 D CA -0.607 53.464 54.000 0.119 0.000 0.798 218 D CB 1.106 41.954 40.800 0.079 0.000 1.649 218 D HN -0.151 nan 8.370 nan 0.000 0.507 219 F N 3.092 123.100 119.950 0.096 0.000 2.547 219 F HA 0.681 5.209 4.527 0.002 0.000 0.316 219 F C -1.284 174.552 175.800 0.061 0.000 1.121 219 F CA -0.377 57.700 58.000 0.130 0.000 0.911 219 F CB 1.378 40.487 39.000 0.183 0.000 1.179 219 F HN 0.325 nan 8.300 nan 0.000 0.443 220 R N 4.000 124.111 120.500 -0.648 0.000 2.673 220 R HA 0.919 5.260 4.340 0.002 0.000 0.281 220 R C -1.660 174.219 176.300 -0.702 0.000 0.991 220 R CA -1.307 54.500 56.100 -0.488 0.000 0.896 220 R CB 2.179 32.408 30.300 -0.119 0.000 1.201 220 R HN 0.770 nan 8.270 nan 0.000 0.457 221 A N 2.143 124.757 122.820 -0.343 0.000 2.517 221 A HA 0.556 4.877 4.320 0.002 0.000 0.297 221 A C -1.625 175.902 177.584 -0.095 0.000 1.050 221 A CA -0.779 51.105 52.037 -0.255 0.000 0.694 221 A CB 1.624 20.346 19.000 -0.464 0.000 1.277 221 A HN 0.684 nan 8.150 nan 0.000 0.400 222 D N 0.680 121.087 120.400 0.012 0.000 2.523 222 D HA 0.746 5.387 4.640 0.002 0.000 0.236 222 D C -0.983 175.349 176.300 0.053 0.000 1.094 222 D CA -0.191 53.847 54.000 0.064 0.000 0.942 222 D CB 2.594 43.504 40.800 0.183 0.000 1.447 222 D HN 0.753 nan 8.370 nan 0.000 0.479 223 L N -1.939 119.314 121.223 0.049 0.000 2.518 223 L HA 0.858 5.199 4.340 0.002 0.000 0.257 223 L C -1.916 174.991 176.870 0.061 0.000 0.980 223 L CA -0.832 53.930 54.840 -0.130 0.000 0.837 223 L CB 2.124 44.185 42.059 0.003 0.000 1.410 223 L HN 0.717 nan 8.230 nan 0.000 0.410 224 W N 0.000 121.321 121.300 0.036 0.000 2.388 224 W HA 0.000 4.661 4.660 0.001 0.000 0.303 224 W CA 0.000 57.355 57.345 0.016 0.000 1.226 224 W CB 0.000 29.469 29.460 0.015 0.000 1.126 224 W HN 0.000 nan 8.180 nan 0.000 0.535