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 1u3a_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHAYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.483 177.584 -0.169 0.000 1.274 1 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 2 Q N -0.650 119.000 119.800 -0.251 0.000 0.816 2 Q HA -0.061 4.278 4.340 -0.001 0.000 0.842 2 Q C 1.584 177.335 176.000 -0.416 0.000 0.877 2 Q CA 1.946 57.460 55.803 -0.482 0.000 0.885 2 Q CB -0.769 27.545 28.738 -0.706 0.000 0.965 2 Q HN 0.700 nan 8.270 nan 0.000 0.215 3 Y N 0.900 121.089 120.300 -0.186 0.000 2.114 3 Y HA -0.137 4.412 4.550 -0.001 0.000 0.284 3 Y C 0.264 176.122 175.900 -0.069 0.000 1.143 3 Y CA 0.719 58.722 58.100 -0.162 0.000 1.135 3 Y CB 0.031 38.262 38.460 -0.382 0.000 0.980 3 Y HN 0.395 nan 8.280 nan 0.000 0.499 4 E N 1.346 121.597 120.200 0.085 0.000 6.122 4 E HA -0.265 4.084 4.350 -0.001 0.000 0.406 4 E C -0.814 175.576 176.600 -0.351 0.000 0.703 4 E CA 0.188 56.553 56.400 -0.057 0.000 1.006 4 E CB -0.377 29.276 29.700 -0.078 0.000 0.811 4 E HN 0.258 nan 8.360 nan 0.000 0.341 5 D N 1.395 121.605 120.400 -0.317 0.000 2.450 5 D HA 0.254 4.893 4.640 -0.001 0.000 0.247 5 D C 1.293 177.406 176.300 -0.311 0.000 1.162 5 D CA 1.978 55.698 54.000 -0.467 0.000 0.879 5 D CB 0.496 41.250 40.800 -0.076 0.000 1.163 5 D HN 0.625 nan 8.370 nan 0.000 0.472 6 G N 1.958 110.551 108.800 -0.345 0.000 2.213 6 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.236 6 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.236 6 G C 1.032 175.839 174.900 -0.156 0.000 0.991 6 G CA 1.079 46.075 45.100 -0.174 0.000 0.629 6 G HN 0.862 nan 8.290 nan 0.000 0.517 7 K N -0.745 119.526 120.400 -0.215 0.000 2.253 7 K HA 0.487 4.807 4.320 -0.001 0.000 0.225 7 K C 2.057 178.613 176.600 -0.074 0.000 1.037 7 K CA 1.631 57.850 56.287 -0.114 0.000 0.928 7 K CB -0.726 31.719 32.500 -0.092 0.000 1.057 7 K HN 0.340 nan 8.250 nan 0.000 0.462 8 Q N -0.431 119.339 119.800 -0.050 0.000 2.435 8 Q HA 0.180 4.519 4.340 -0.001 0.000 0.207 8 Q C -0.213 175.853 176.000 0.111 0.000 0.956 8 Q CA 0.811 56.658 55.803 0.073 0.000 0.917 8 Q CB -0.099 28.777 28.738 0.230 0.000 0.997 8 Q HN 0.792 nan 8.270 nan 0.000 0.497 9 Y N -4.109 116.197 120.300 0.010 0.000 2.677 9 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 9 Y C -0.936 174.995 175.900 0.053 0.000 1.196 9 Y CA -1.435 56.666 58.100 0.001 0.000 1.059 9 Y CB 0.651 39.098 38.460 -0.023 0.000 1.315 9 Y HN -0.133 nan 8.280 nan 0.000 0.455 10 T N -1.187 113.492 114.554 0.209 0.000 2.916 10 T HA 0.708 5.058 4.350 -0.001 0.000 0.292 10 T C -0.922 173.990 174.700 0.354 0.000 1.064 10 T CA -0.958 61.236 62.100 0.157 0.000 1.011 10 T CB 1.738 70.653 68.868 0.080 0.000 1.152 10 T HN 0.733 nan 8.240 nan 0.000 0.510 11 T N 2.410 117.130 114.554 0.278 0.000 2.771 11 T HA 0.471 4.820 4.350 -0.001 0.000 0.281 11 T C 0.182 174.951 174.700 0.115 0.000 0.982 11 T CA -0.647 61.603 62.100 0.250 0.000 0.978 11 T CB 0.368 69.409 68.868 0.288 0.000 0.930 11 T HN 0.475 nan 8.240 nan 0.000 0.447 12 L N 3.487 124.744 121.223 0.057 0.000 2.462 12 L HA 0.161 4.500 4.340 -0.001 0.000 0.272 12 L C 2.154 179.034 176.870 0.018 0.000 1.166 12 L CA -0.177 54.696 54.840 0.054 0.000 0.880 12 L CB 0.510 42.599 42.059 0.050 0.000 1.142 12 L HN 0.816 nan 8.230 nan 0.000 0.473 13 E N 4.463 124.681 120.200 0.030 0.000 2.118 13 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 13 E C -0.115 176.486 176.600 0.001 0.000 0.992 13 E CA 1.092 57.503 56.400 0.018 0.000 0.804 13 E CB 0.328 30.041 29.700 0.022 0.000 0.741 13 E HN 0.525 nan 8.360 nan 0.000 0.458 14 K N 1.860 122.257 120.400 -0.004 0.000 2.527 14 K HA 0.403 4.723 4.320 -0.001 0.000 0.240 14 K C -2.704 173.878 176.600 -0.030 0.000 0.989 14 K CA -2.255 54.022 56.287 -0.017 0.000 0.985 14 K CB 1.490 33.982 32.500 -0.013 0.000 1.221 14 K HN -0.096 nan 8.250 nan 0.000 0.458 15 P HA -0.019 nan 4.420 nan 0.000 0.267 15 P C -0.060 177.211 177.300 -0.049 0.000 1.200 15 P CA -0.351 62.709 63.100 -0.068 0.000 0.772 15 P CB 0.564 32.204 31.700 -0.100 0.000 0.855 16 V N 2.476 122.360 119.914 -0.049 0.000 2.372 16 V HA 0.316 4.435 4.120 -0.001 0.000 0.261 16 V C 1.000 177.078 176.094 -0.027 0.000 1.055 16 V CA -0.669 61.609 62.300 -0.036 0.000 0.930 16 V CB 0.006 31.803 31.823 -0.043 0.000 1.031 16 V HN 0.718 nan 8.190 nan 0.000 0.479 17 A N 4.103 126.910 122.820 -0.020 0.000 2.440 17 A HA 0.565 4.885 4.320 -0.001 0.000 0.251 17 A C 1.480 179.061 177.584 -0.005 0.000 1.089 17 A CA 0.509 52.537 52.037 -0.015 0.000 0.779 17 A CB -0.065 18.928 19.000 -0.012 0.000 1.022 17 A HN 2.088 nan 8.150 nan 0.000 0.492 18 G N 0.385 109.183 108.800 -0.004 0.000 2.148 18 G HA2 0.141 4.100 3.960 -0.001 0.000 0.254 18 G HA3 0.141 4.100 3.960 -0.001 0.000 0.254 18 G C 0.599 175.505 174.900 0.010 0.000 0.981 18 G CA 0.503 45.606 45.100 0.005 0.000 0.670 18 G HN 2.140 nan 8.290 nan 0.000 0.528 19 A N 0.285 123.105 122.820 -0.000 0.000 2.425 19 A HA 0.664 4.983 4.320 -0.001 0.000 0.242 19 A C -0.850 176.720 177.584 -0.024 0.000 1.077 19 A CA -0.355 51.677 52.037 -0.008 0.000 0.781 19 A CB 0.051 19.039 19.000 -0.019 0.000 1.020 19 A HN 0.256 nan 8.150 nan 0.000 0.494 20 P HA 0.062 nan 4.420 nan 0.000 0.269 20 P C 0.705 177.971 177.300 -0.057 0.000 1.217 20 P CA -0.215 62.840 63.100 -0.074 0.000 0.783 20 P CB 0.443 32.045 31.700 -0.163 0.000 0.898 21 Q N 0.716 120.489 119.800 -0.045 0.000 2.050 21 Q HA -0.058 4.281 4.340 -0.001 0.000 0.202 21 Q C -0.282 175.700 176.000 -0.030 0.000 0.980 21 Q CA 1.281 57.065 55.803 -0.033 0.000 0.840 21 Q CB 0.103 28.822 28.738 -0.032 0.000 0.898 21 Q HN 0.240 nan 8.270 nan 0.000 0.424 22 V N 1.921 121.808 119.914 -0.046 0.000 2.409 22 V HA 0.348 4.468 4.120 -0.001 0.000 0.290 22 V C -0.740 175.303 176.094 -0.084 0.000 1.017 22 V CA -0.500 61.778 62.300 -0.038 0.000 0.841 22 V CB 1.587 33.393 31.823 -0.028 0.000 1.003 22 V HN 0.260 nan 8.190 nan 0.000 0.426 23 L N 4.671 125.851 121.223 -0.071 0.000 2.319 23 L HA 0.637 4.976 4.340 -0.001 0.000 0.281 23 L C -0.213 176.587 176.870 -0.117 0.000 1.005 23 L CA -0.201 54.501 54.840 -0.229 0.000 0.828 23 L CB 1.756 43.618 42.059 -0.328 0.000 1.227 23 L HN 0.792 nan 8.230 nan 0.000 0.415 24 E N 4.227 124.323 120.200 -0.174 0.000 2.179 24 E HA 0.425 4.774 4.350 -0.001 0.000 0.275 24 E C -1.702 174.861 176.600 -0.062 0.000 0.945 24 E CA -0.606 55.789 56.400 -0.008 0.000 0.792 24 E CB 1.510 31.216 29.700 0.011 0.000 1.125 24 E HN 0.395 nan 8.360 nan 0.000 0.397 25 F N 4.178 124.243 119.950 0.192 0.000 2.450 25 F HA 0.505 5.032 4.527 -0.001 0.000 0.332 25 F C -0.178 175.715 175.800 0.155 0.000 1.093 25 F CA -0.660 57.445 58.000 0.175 0.000 1.003 25 F CB 1.112 40.213 39.000 0.167 0.000 1.151 25 F HN 0.420 nan 8.300 nan 0.000 0.474 26 F N -0.004 119.965 119.950 0.032 0.000 2.685 26 F HA 0.796 5.322 4.527 -0.001 0.000 0.315 26 F C -1.130 174.502 175.800 -0.280 0.000 1.126 26 F CA -1.320 56.584 58.000 -0.159 0.000 0.950 26 F CB 1.571 40.362 39.000 -0.348 0.000 1.360 26 F HN 0.311 nan 8.300 nan 0.000 0.469 27 S N 1.012 116.503 115.700 -0.349 0.000 2.538 27 S HA 0.513 4.983 4.470 -0.001 0.000 0.288 27 S C -0.128 174.457 174.600 -0.025 0.000 1.108 27 S CA -0.560 57.325 58.200 -0.526 0.000 0.971 27 S CB 0.656 63.790 63.200 -0.110 0.000 1.041 27 S HN 0.596 nan 8.310 nan 0.000 0.483 28 F N 2.699 122.747 119.950 0.162 0.000 2.494 28 F HA 0.116 4.643 4.527 -0.001 0.000 0.298 28 F C 1.104 176.871 175.800 -0.055 0.000 1.106 28 F CA 0.768 58.826 58.000 0.096 0.000 1.452 28 F CB -0.281 38.660 39.000 -0.098 0.000 1.085 28 F HN 0.578 nan 8.300 nan 0.000 0.569 29 F N -1.816 118.382 119.950 0.413 0.000 2.619 29 F HA 0.206 4.733 4.527 -0.001 0.000 0.293 29 F C 0.904 176.926 175.800 0.371 0.000 1.119 29 F CA -0.466 57.745 58.000 0.351 0.000 1.445 29 F CB -0.231 38.937 39.000 0.279 0.000 1.119 29 F HN -0.147 nan 8.300 nan 0.000 0.573 30 C N 1.592 121.163 119.300 0.451 0.000 3.006 30 C HA 0.501 4.961 4.460 -0.001 0.000 0.359 30 C C -2.421 172.721 174.990 0.254 0.000 1.103 30 C CA -1.607 57.545 59.018 0.224 0.000 1.286 30 C CB 1.297 29.110 27.740 0.121 0.000 1.694 30 C HN 0.001 nan 8.230 nan 0.000 0.511 31 P HA 0.308 nan 4.420 nan 0.000 0.289 31 P C -0.961 176.482 177.300 0.238 0.000 1.299 31 P CA 0.187 63.320 63.100 0.054 0.000 0.766 31 P CB 0.676 32.387 31.700 0.017 0.000 1.226 32 H N -2.034 117.186 119.070 0.249 0.000 2.567 32 H HA 0.463 5.018 4.556 -0.001 0.000 0.345 32 H C 1.117 176.631 175.328 0.309 0.000 1.169 32 H CA -0.305 55.907 56.048 0.272 0.000 1.227 32 H CB 1.387 31.264 29.762 0.192 0.000 1.607 32 H HN 0.619 nan 8.280 nan 0.000 0.534 33 A N 0.982 124.105 122.820 0.506 0.000 5.275 33 A HA -0.433 3.886 4.320 -0.001 0.000 0.375 33 A C 1.659 179.498 177.584 0.426 0.000 1.552 33 A CA 2.596 54.911 52.037 0.464 0.000 0.785 33 A CB -1.775 17.401 19.000 0.293 0.000 1.536 33 A HN 0.900 nan 8.150 nan 0.000 0.439 34 Y N 1.122 121.552 120.300 0.217 0.000 2.207 34 Y HA -0.193 4.356 4.550 -0.001 0.000 0.287 34 Y C 2.725 178.672 175.900 0.080 0.000 1.156 34 Y CA 2.738 60.918 58.100 0.133 0.000 1.182 34 Y CB -0.401 38.113 38.460 0.091 0.000 0.979 34 Y HN 0.577 nan 8.280 nan 0.000 0.521 35 Q N -1.541 118.267 119.800 0.015 0.000 2.297 35 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 35 Q C 1.993 177.885 176.000 -0.179 0.000 0.962 35 Q CA 1.271 56.994 55.803 -0.133 0.000 0.879 35 Q CB -0.289 28.452 28.738 0.005 0.000 0.947 35 Q HN 0.586 nan 8.270 nan 0.000 0.462 36 F N 1.698 121.515 119.950 -0.222 0.000 2.128 36 F HA -0.115 4.411 4.527 -0.001 0.000 0.295 36 F C 1.874 177.354 175.800 -0.533 0.000 1.100 36 F CA 1.318 59.109 58.000 -0.347 0.000 1.260 36 F CB 0.218 38.971 39.000 -0.412 0.000 1.009 36 F HN -0.018 nan 8.300 nan 0.000 0.476 37 E N 0.075 120.082 120.200 -0.320 0.000 2.051 37 E HA -0.301 4.049 4.350 -0.001 0.000 0.192 37 E C 2.080 178.192 176.600 -0.813 0.000 0.991 37 E CA 1.458 57.526 56.400 -0.552 0.000 0.799 37 E CB -0.446 29.080 29.700 -0.291 0.000 0.748 37 E HN 0.590 nan 8.360 nan 0.000 0.449 38 E N 1.005 120.747 120.200 -0.764 0.000 2.097 38 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 38 E C 2.053 178.392 176.600 -0.435 0.000 1.000 38 E CA 1.480 57.508 56.400 -0.621 0.000 0.804 38 E CB 0.055 29.314 29.700 -0.734 0.000 0.740 38 E HN 0.055 nan 8.360 nan 0.000 0.454 39 V N 0.566 120.196 119.914 -0.474 0.000 2.453 39 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 39 V C 2.335 178.174 176.094 -0.427 0.000 1.048 39 V CA 1.233 63.283 62.300 -0.416 0.000 1.049 39 V CB -0.366 31.187 31.823 -0.449 0.000 0.672 39 V HN 0.308 nan 8.190 nan 0.000 0.457 40 L N -0.203 120.680 121.223 -0.566 0.000 2.012 40 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 40 L C 2.571 179.329 176.870 -0.187 0.000 1.073 40 L CA 2.063 56.632 54.840 -0.451 0.000 0.748 40 L CB -0.922 40.829 42.059 -0.512 0.000 0.891 40 L HN 0.402 nan 8.230 nan 0.000 0.431 41 H N -1.263 117.695 119.070 -0.186 0.000 2.387 41 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 41 H C 2.217 177.482 175.328 -0.104 0.000 1.090 41 H CA 1.459 57.438 56.048 -0.115 0.000 1.332 41 H CB -0.416 29.296 29.762 -0.084 0.000 1.386 41 H HN 0.214 nan 8.280 nan 0.000 0.516 42 I N 0.215 120.766 120.570 -0.031 0.000 2.286 42 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 42 I C 2.648 178.717 176.117 -0.079 0.000 1.115 42 I CA 1.138 62.402 61.300 -0.060 0.000 1.392 42 I CB -0.953 36.974 38.000 -0.122 0.000 1.065 42 I HN 0.141 nan 8.210 nan 0.000 0.418 43 S N -0.049 115.587 115.700 -0.107 0.000 2.402 43 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 43 S C 1.711 176.291 174.600 -0.034 0.000 1.021 43 S CA 1.369 59.520 58.200 -0.082 0.000 0.974 43 S CB -0.231 62.894 63.200 -0.126 0.000 0.800 43 S HN 0.391 nan 8.310 nan 0.000 0.484 44 D N 1.865 122.251 120.400 -0.023 0.000 2.075 44 D HA -0.031 4.609 4.640 -0.001 0.000 0.196 44 D C 1.851 178.153 176.300 0.004 0.000 0.985 44 D CA 0.911 54.911 54.000 -0.001 0.000 0.834 44 D CB -0.842 39.967 40.800 0.014 0.000 0.987 44 D HN 0.353 nan 8.370 nan 0.000 0.452 45 N N 0.552 119.257 118.700 0.008 0.000 2.322 45 N HA -0.125 4.614 4.740 -0.001 0.000 0.189 45 N C 1.790 177.312 175.510 0.019 0.000 1.012 45 N CA 0.392 53.449 53.050 0.013 0.000 0.880 45 N CB -0.026 38.473 38.487 0.019 0.000 0.967 45 N HN 0.105 nan 8.380 nan 0.000 0.439 46 V N 1.067 120.995 119.914 0.024 0.000 2.446 46 V HA -0.091 4.029 4.120 -0.001 0.000 0.244 46 V C 2.329 178.440 176.094 0.029 0.000 1.039 46 V CA 1.012 63.342 62.300 0.049 0.000 1.045 46 V CB -0.221 31.665 31.823 0.105 0.000 0.681 46 V HN 0.206 nan 8.190 nan 0.000 0.459 47 K N 0.400 120.810 120.400 0.017 0.000 2.044 47 K HA -0.235 4.085 4.320 -0.001 0.000 0.210 47 K C 1.737 178.342 176.600 0.007 0.000 1.049 47 K CA 1.566 57.858 56.287 0.009 0.000 0.927 47 K CB -0.149 32.354 32.500 0.004 0.000 0.713 47 K HN 0.231 nan 8.250 nan 0.000 0.443 48 K N 0.250 120.655 120.400 0.008 0.000 2.546 48 K HA -0.018 4.301 4.320 -0.001 0.000 0.198 48 K C 1.286 177.890 176.600 0.007 0.000 1.028 48 K CA 0.538 56.829 56.287 0.006 0.000 1.150 48 K CB 0.440 32.943 32.500 0.004 0.000 0.876 48 K HN 0.113 nan 8.250 nan 0.000 0.508 49 K N 0.217 120.622 120.400 0.009 0.000 2.374 49 K HA 0.279 4.598 4.320 -0.001 0.000 0.202 49 K C 0.123 176.724 176.600 0.002 0.000 1.040 49 K CA 0.254 56.545 56.287 0.008 0.000 1.085 49 K CB -0.121 32.387 32.500 0.013 0.000 0.873 49 K HN 0.107 nan 8.250 nan 0.000 0.539 50 L N 0.682 121.905 121.223 -0.000 0.000 2.341 50 L HA 0.548 4.888 4.340 -0.001 0.000 0.267 50 L C -2.622 174.244 176.870 -0.007 0.000 1.009 50 L CA -2.582 52.254 54.840 -0.006 0.000 0.819 50 L CB 1.756 43.809 42.059 -0.009 0.000 1.323 50 L HN -0.115 nan 8.230 nan 0.000 0.425 51 P HA 0.105 nan 4.420 nan 0.000 0.267 51 P C 0.829 178.124 177.300 -0.008 0.000 1.200 51 P CA 0.131 63.226 63.100 -0.009 0.000 0.772 51 P CB 0.577 32.270 31.700 -0.012 0.000 0.855 52 E N 2.039 122.235 120.200 -0.006 0.000 2.208 52 E HA -0.223 4.126 4.350 -0.001 0.000 0.202 52 E C 2.057 178.653 176.600 -0.006 0.000 1.014 52 E CA 2.200 58.598 56.400 -0.004 0.000 0.819 52 E CB -1.547 28.151 29.700 -0.003 0.000 0.735 52 E HN 0.678 nan 8.360 nan 0.000 0.469 53 G N 0.127 108.922 108.800 -0.009 0.000 2.616 53 G HA2 0.031 3.990 3.960 -0.001 0.000 0.215 53 G HA3 0.031 3.990 3.960 -0.001 0.000 0.215 53 G C 1.073 175.965 174.900 -0.014 0.000 1.284 53 G CA 0.960 46.053 45.100 -0.011 0.000 0.823 53 G HN 0.695 nan 8.290 nan 0.000 0.569 54 V N 1.296 121.200 119.914 -0.018 0.000 2.814 54 V HA -0.006 4.114 4.120 -0.001 0.000 0.298 54 V C 0.384 176.466 176.094 -0.019 0.000 1.195 54 V CA 0.894 63.181 62.300 -0.022 0.000 1.323 54 V CB 0.417 32.224 31.823 -0.026 0.000 0.842 54 V HN 0.435 nan 8.190 nan 0.000 0.494 55 K N 5.584 125.970 120.400 -0.023 0.000 2.425 55 K HA 0.506 4.825 4.320 -0.001 0.000 0.259 55 K C -0.579 176.003 176.600 -0.030 0.000 0.978 55 K CA -0.465 55.809 56.287 -0.022 0.000 0.883 55 K CB 1.242 33.729 32.500 -0.022 0.000 1.110 55 K HN 0.612 nan 8.250 nan 0.000 0.436 56 M N 3.745 123.331 119.600 -0.023 0.000 2.497 56 M HA 0.215 4.695 4.480 -0.001 0.000 0.336 56 M C -0.871 175.411 176.300 -0.031 0.000 1.378 56 M CA 0.308 55.592 55.300 -0.026 0.000 1.375 56 M CB 0.370 32.964 32.600 -0.010 0.000 1.337 56 M HN 0.523 nan 8.290 nan 0.000 0.461 57 T N 4.135 118.640 114.554 -0.082 0.000 2.882 57 T HA 0.419 4.768 4.350 -0.001 0.000 0.287 57 T C -0.316 174.304 174.700 -0.133 0.000 0.992 57 T CA -0.678 61.354 62.100 -0.114 0.000 1.076 57 T CB 1.039 69.756 68.868 -0.252 0.000 0.961 57 T HN 0.450 nan 8.240 nan 0.000 0.490 58 K N 2.035 122.470 120.400 0.057 0.000 2.376 58 K HA 0.451 4.771 4.320 -0.001 0.000 0.257 58 K C -1.464 175.464 176.600 0.547 0.000 0.939 58 K CA -0.749 55.664 56.287 0.210 0.000 0.809 58 K CB 1.201 33.908 32.500 0.345 0.000 1.121 58 K HN 0.457 nan 8.250 nan 0.000 0.425 59 Y N 1.484 121.898 120.300 0.189 0.000 2.377 59 Y HA 0.213 4.762 4.550 -0.001 0.000 0.339 59 Y C 0.434 176.341 175.900 0.012 0.000 1.011 59 Y CA -1.191 57.023 58.100 0.190 0.000 1.093 59 Y CB 1.025 39.455 38.460 -0.051 0.000 1.201 59 Y HN 0.500 nan 8.280 nan 0.000 0.455 60 H N 2.988 122.000 119.070 -0.096 0.000 2.525 60 H HA 0.562 5.118 4.556 -0.001 0.000 0.339 60 H C -0.991 174.158 175.328 -0.299 0.000 1.109 60 H CA -0.264 55.345 56.048 -0.731 0.000 1.352 60 H CB 1.566 30.916 29.762 -0.687 0.000 1.461 60 H HN 0.556 nan 8.280 nan 0.000 0.533 61 V N 3.129 122.483 119.914 -0.934 0.000 2.876 61 V HA 0.328 4.448 4.120 -0.001 0.000 0.312 61 V C -0.647 175.062 176.094 -0.641 0.000 1.085 61 V CA -1.094 60.836 62.300 -0.617 0.000 0.945 61 V CB 1.914 33.363 31.823 -0.623 0.000 1.017 61 V HN 0.793 nan 8.190 nan 0.000 0.428 62 N N 3.673 122.163 118.700 -0.350 0.000 2.817 62 N HA 0.423 5.162 4.740 -0.001 0.000 0.234 62 N C -1.242 174.204 175.510 -0.106 0.000 1.066 62 N CA -0.561 52.466 53.050 -0.038 0.000 0.926 62 N CB -0.175 38.377 38.487 0.108 0.000 1.176 62 N HN 0.693 nan 8.380 nan 0.000 0.506 63 F N 3.542 123.528 119.950 0.060 0.000 2.444 63 F HA 0.199 4.726 4.527 0.000 0.000 0.360 63 F C 1.380 177.189 175.800 0.016 0.000 1.106 63 F CA -0.502 57.512 58.000 0.024 0.000 1.170 63 F CB 0.506 39.512 39.000 0.009 0.000 1.113 63 F HN 0.289 nan 8.300 nan 0.000 0.521 64 M N 1.770 121.457 119.600 0.146 0.000 2.576 64 M HA -0.230 4.250 4.480 -0.001 0.000 0.200 64 M C 1.081 177.318 176.300 -0.105 0.000 0.487 64 M CA 0.902 56.222 55.300 0.033 0.000 0.553 64 M CB -1.886 30.735 32.600 0.035 0.000 2.042 64 M HN 0.815 nan 8.290 nan 0.000 0.758 65 G N -0.506 108.232 108.800 -0.103 0.000 3.126 65 G HA2 0.484 4.443 3.960 -0.001 0.000 0.224 65 G HA3 0.484 4.443 3.960 -0.001 0.000 0.224 65 G C 1.040 175.895 174.900 -0.076 0.000 1.142 65 G CA 0.735 45.625 45.100 -0.350 0.000 0.759 65 G HN 1.041 nan 8.290 nan 0.000 0.550 66 G N 1.112 109.914 108.800 0.003 0.000 2.582 66 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.288 66 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.288 66 G C 0.776 175.730 174.900 0.090 0.000 1.247 66 G CA 0.535 45.657 45.100 0.036 0.000 0.972 66 G HN 0.170 nan 8.290 nan 0.000 0.557 67 D N -0.051 120.401 120.400 0.086 0.000 2.144 67 D HA -0.043 4.597 4.640 -0.001 0.000 0.199 67 D C 2.540 178.939 176.300 0.166 0.000 0.984 67 D CA 1.163 55.231 54.000 0.113 0.000 0.834 67 D CB -0.210 40.645 40.800 0.091 0.000 0.955 67 D HN 0.319 nan 8.370 nan 0.000 0.465 68 L N 0.594 121.931 121.223 0.190 0.000 2.017 68 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 68 L C 2.270 179.353 176.870 0.356 0.000 1.073 68 L CA 1.746 56.743 54.840 0.262 0.000 0.745 68 L CB -0.631 41.619 42.059 0.318 0.000 0.894 68 L HN 0.100 nan 8.230 nan 0.000 0.432 69 G N -0.428 108.657 108.800 0.474 0.000 2.432 69 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.219 69 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.219 69 G C 1.640 176.754 174.900 0.357 0.000 1.135 69 G CA 0.947 46.418 45.100 0.619 0.000 0.767 69 G HN 0.376 nan 8.290 nan 0.000 0.550 70 K N 0.386 120.932 120.400 0.243 0.000 2.025 70 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 70 K C 1.900 178.600 176.600 0.166 0.000 1.049 70 K CA 1.509 57.894 56.287 0.162 0.000 0.933 70 K CB -0.127 32.443 32.500 0.116 0.000 0.714 70 K HN 0.061 nan 8.250 nan 0.000 0.438 71 D N 0.924 121.464 120.400 0.234 0.000 2.178 71 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 71 D C 1.930 178.421 176.300 0.318 0.000 0.980 71 D CA 0.955 55.169 54.000 0.358 0.000 0.842 71 D CB -0.029 40.991 40.800 0.367 0.000 0.948 71 D HN 0.266 nan 8.370 nan 0.000 0.472 72 L N 0.370 121.712 121.223 0.197 0.000 2.056 72 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 72 L C 2.478 179.336 176.870 -0.020 0.000 1.078 72 L CA 1.058 55.930 54.840 0.052 0.000 0.749 72 L CB -0.555 41.435 42.059 -0.114 0.000 0.901 72 L HN -0.003 nan 8.230 nan 0.000 0.433 73 T N -1.096 113.503 114.554 0.075 0.000 2.746 73 T HA -0.297 4.053 4.350 -0.001 0.000 0.267 73 T C 1.834 176.603 174.700 0.114 0.000 1.039 73 T CA 1.583 63.790 62.100 0.178 0.000 1.142 73 T CB -0.150 68.838 68.868 0.200 0.000 0.866 73 T HN 0.333 nan 8.240 nan 0.000 0.444 74 Q N 0.447 120.242 119.800 -0.008 0.000 2.084 74 Q HA -0.047 4.292 4.340 -0.001 0.000 0.202 74 Q C 2.443 178.368 176.000 -0.125 0.000 0.978 74 Q CA 1.362 57.015 55.803 -0.250 0.000 0.844 74 Q CB -0.285 28.041 28.738 -0.687 0.000 0.898 74 Q HN 0.539 nan 8.270 nan 0.000 0.426 75 A N 0.467 123.418 122.820 0.219 0.000 1.972 75 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 75 A C 1.805 179.662 177.584 0.456 0.000 1.169 75 A CA 1.100 53.364 52.037 0.379 0.000 0.635 75 A CB -1.193 18.120 19.000 0.521 0.000 0.810 75 A HN 0.806 nan 8.150 nan 0.000 0.446 76 W N 0.525 121.976 121.300 0.251 0.000 2.418 76 W HA -0.083 4.576 4.660 -0.000 0.000 0.292 76 W C 2.330 178.976 176.519 0.211 0.000 1.213 76 W CA 1.298 58.839 57.345 0.327 0.000 1.283 76 W CB -0.152 29.510 29.460 0.337 0.000 1.119 76 W HN 0.439 nan 8.180 nan 0.000 0.542 77 A N 0.622 123.512 122.820 0.117 0.000 1.892 77 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 77 A C 2.030 179.546 177.584 -0.114 0.000 1.188 77 A CA 2.567 54.564 52.037 -0.066 0.000 0.631 77 A CB -1.244 17.676 19.000 -0.133 0.000 0.822 77 A HN 0.132 nan 8.150 nan 0.000 0.447 78 V N -0.235 119.623 119.914 -0.094 0.000 2.287 78 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 78 V C 3.070 179.177 176.094 0.021 0.000 1.053 78 V CA 2.044 64.280 62.300 -0.107 0.000 1.027 78 V CB -1.342 30.312 31.823 -0.282 0.000 0.646 78 V HN 0.665 nan 8.190 nan 0.000 0.447 79 A N -0.375 122.516 122.820 0.119 0.000 1.892 79 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 79 A C 2.250 179.711 177.584 -0.205 0.000 1.188 79 A CA 2.546 54.604 52.037 0.035 0.000 0.631 79 A CB -0.524 18.368 19.000 -0.180 0.000 0.822 79 A HN 0.513 nan 8.150 nan 0.000 0.447 80 M N -0.708 118.679 119.600 -0.355 0.000 2.117 80 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 80 M C 2.559 178.796 176.300 -0.105 0.000 1.065 80 M CA 1.529 56.685 55.300 -0.240 0.000 1.114 80 M CB -0.522 31.955 32.600 -0.205 0.000 1.361 80 M HN 0.490 nan 8.290 nan 0.000 0.408 81 A N 0.429 123.198 122.820 -0.085 0.000 1.933 81 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 81 A C 2.025 179.597 177.584 -0.019 0.000 1.175 81 A CA 1.335 53.343 52.037 -0.048 0.000 0.628 81 A CB -0.783 18.180 19.000 -0.062 0.000 0.814 81 A HN 0.490 nan 8.150 nan 0.000 0.444 82 L N -1.369 119.855 121.223 0.001 0.000 2.509 82 L HA 0.200 4.539 4.340 -0.001 0.000 0.222 82 L C 1.550 178.433 176.870 0.023 0.000 1.123 82 L CA 0.467 55.328 54.840 0.034 0.000 0.856 82 L CB -0.298 41.821 42.059 0.101 0.000 0.985 82 L HN 0.565 nan 8.230 nan 0.000 0.456 83 G N 1.053 109.846 108.800 -0.011 0.000 2.225 83 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.264 83 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.264 83 G C 0.479 175.370 174.900 -0.014 0.000 1.060 83 G CA 0.349 45.436 45.100 -0.021 0.000 0.833 83 G HN 0.359 nan 8.290 nan 0.000 0.498 84 V N -3.546 116.357 119.914 -0.019 0.000 2.988 84 V HA 0.518 4.637 4.120 -0.001 0.000 0.356 84 V C 1.503 177.566 176.094 -0.052 0.000 1.380 84 V CA 0.838 63.132 62.300 -0.010 0.000 1.184 84 V CB 0.312 32.159 31.823 0.041 0.000 1.204 84 V HN 0.243 nan 8.190 nan 0.000 0.530 85 E N 1.078 121.217 120.200 -0.102 0.000 2.049 85 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 85 E C 1.575 178.240 176.600 0.108 0.000 1.007 85 E CA 2.162 58.508 56.400 -0.090 0.000 0.809 85 E CB -0.225 29.397 29.700 -0.130 0.000 0.749 85 E HN 0.609 nan 8.360 nan 0.000 0.450 86 D N 0.243 120.683 120.400 0.067 0.000 2.265 86 D HA -0.141 4.498 4.640 -0.001 0.000 0.208 86 D C 1.382 177.717 176.300 0.058 0.000 0.977 86 D CA 1.054 55.097 54.000 0.073 0.000 0.871 86 D CB -0.050 40.778 40.800 0.046 0.000 0.925 86 D HN 0.197 nan 8.370 nan 0.000 0.485 87 K N -0.153 120.259 120.400 0.021 0.000 2.323 87 K HA 0.025 4.344 4.320 -0.001 0.000 0.197 87 K C 1.850 178.423 176.600 -0.045 0.000 1.043 87 K CA 0.339 56.620 56.287 -0.011 0.000 0.997 87 K CB 0.792 33.271 32.500 -0.035 0.000 0.807 87 K HN 0.119 nan 8.250 nan 0.000 0.497 88 V N -3.629 116.258 119.914 -0.045 0.000 3.645 88 V HA 0.104 4.224 4.120 -0.001 0.000 0.275 88 V C 1.639 177.814 176.094 0.135 0.000 1.356 88 V CA 0.242 62.472 62.300 -0.116 0.000 1.051 88 V CB 0.363 31.864 31.823 -0.537 0.000 0.828 88 V HN -0.040 nan 8.190 nan 0.000 0.441 89 T N 1.856 116.590 114.554 0.300 0.000 2.674 89 T HA -0.136 4.214 4.350 -0.001 0.000 0.265 89 T C 1.931 176.892 174.700 0.435 0.000 1.039 89 T CA 2.350 64.746 62.100 0.492 0.000 1.150 89 T CB -0.186 68.900 68.868 0.363 0.000 0.864 89 T HN 0.384 nan 8.240 nan 0.000 0.427 90 V N 2.244 122.337 119.914 0.299 0.000 2.283 90 V HA -0.076 4.043 4.120 -0.001 0.000 0.243 90 V C -0.526 175.694 176.094 0.209 0.000 1.039 90 V CA 1.469 63.965 62.300 0.326 0.000 1.016 90 V CB -1.684 30.291 31.823 0.253 0.000 0.650 90 V HN 0.352 nan 8.190 nan 0.000 0.449 91 P HA -0.168 nan 4.420 nan 0.000 0.216 91 P C 1.930 179.185 177.300 -0.075 0.000 1.153 91 P CA 1.584 64.677 63.100 -0.012 0.000 0.858 91 P CB -0.089 31.584 31.700 -0.046 0.000 0.789 92 L N -2.287 118.873 121.223 -0.104 0.000 2.046 92 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 92 L C 2.526 179.181 176.870 -0.358 0.000 1.077 92 L CA 1.403 56.031 54.840 -0.353 0.000 0.747 92 L CB -0.909 40.711 42.059 -0.731 0.000 0.896 92 L HN -0.055 nan 8.230 nan 0.000 0.432 93 F N 0.958 120.794 119.950 -0.189 0.000 2.102 93 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 93 F C 2.390 178.095 175.800 -0.157 0.000 1.105 93 F CA 1.610 59.543 58.000 -0.111 0.000 1.239 93 F CB -0.057 38.872 39.000 -0.118 0.000 0.991 93 F HN 0.018 nan 8.300 nan 0.000 0.474 94 E N 0.269 120.166 120.200 -0.505 0.000 2.072 94 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 94 E C 2.484 178.874 176.600 -0.351 0.000 0.985 94 E CA 0.901 56.967 56.400 -0.557 0.000 0.801 94 E CB -0.628 28.907 29.700 -0.274 0.000 0.750 94 E HN 0.610 nan 8.360 nan 0.000 0.452 95 G N 0.855 109.513 108.800 -0.237 0.000 2.418 95 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 95 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 95 G C 1.724 176.529 174.900 -0.158 0.000 1.158 95 G CA 0.648 45.647 45.100 -0.169 0.000 0.771 95 G HN 0.103 nan 8.290 nan 0.000 0.545 96 V N 0.096 119.897 119.914 -0.189 0.000 2.323 96 V HA -0.156 3.963 4.120 -0.001 0.000 0.244 96 V C 2.785 178.824 176.094 -0.093 0.000 1.041 96 V CA 2.114 64.347 62.300 -0.112 0.000 1.025 96 V CB -0.330 31.414 31.823 -0.132 0.000 0.656 96 V HN 0.396 nan 8.190 nan 0.000 0.451 97 Q N -1.050 118.615 119.800 -0.225 0.000 2.304 97 Q HA 0.036 4.376 4.340 -0.001 0.000 0.204 97 Q C 2.225 178.077 176.000 -0.247 0.000 0.936 97 Q CA 0.575 56.243 55.803 -0.224 0.000 0.878 97 Q CB 0.207 28.778 28.738 -0.278 0.000 0.983 97 Q HN 0.540 nan 8.270 nan 0.000 0.516 98 K N 0.199 120.399 120.400 -0.333 0.000 2.108 98 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 98 K C 2.154 178.664 176.600 -0.150 0.000 1.036 98 K CA 1.672 57.814 56.287 -0.242 0.000 0.965 98 K CB 0.028 32.353 32.500 -0.291 0.000 0.804 98 K HN 0.178 nan 8.250 nan 0.000 0.454 99 T N -1.139 113.327 114.554 -0.146 0.000 3.067 99 T HA 0.008 4.358 4.350 -0.001 0.000 0.257 99 T C 0.497 175.150 174.700 -0.079 0.000 1.105 99 T CA -0.055 61.987 62.100 -0.097 0.000 1.104 99 T CB 0.014 68.828 68.868 -0.089 0.000 0.925 99 T HN 0.201 nan 8.240 nan 0.000 0.498 100 Q N 1.022 120.770 119.800 -0.087 0.000 2.457 100 Q HA -0.178 4.162 4.340 -0.001 0.000 0.283 100 Q C 0.543 176.518 176.000 -0.042 0.000 1.234 100 Q CA 1.020 56.791 55.803 -0.053 0.000 0.877 100 Q CB -2.571 26.145 28.738 -0.037 0.000 1.250 100 Q HN 0.892 nan 8.270 nan 0.000 0.481 101 T N -3.258 111.263 114.554 -0.056 0.000 3.060 101 T HA 0.331 4.681 4.350 -0.001 0.000 0.249 101 T C 0.750 175.424 174.700 -0.044 0.000 1.079 101 T CA -0.127 61.944 62.100 -0.047 0.000 1.013 101 T CB 0.327 69.162 68.868 -0.054 0.000 0.975 101 T HN 0.301 nan 8.240 nan 0.000 0.518 102 I N 2.415 122.958 120.570 -0.045 0.000 2.306 102 I HA 0.406 4.575 4.170 -0.001 0.000 0.288 102 I C 0.984 177.105 176.117 0.007 0.000 1.036 102 I CA -0.636 60.644 61.300 -0.033 0.000 1.221 102 I CB 0.975 38.936 38.000 -0.064 0.000 1.385 102 I HN 0.070 nan 8.210 nan 0.000 0.472 103 R N 3.019 123.525 120.500 0.011 0.000 2.517 103 R HA 0.196 4.535 4.340 -0.001 0.000 0.265 103 R C 0.235 176.559 176.300 0.041 0.000 0.921 103 R CA 0.046 56.167 56.100 0.036 0.000 1.054 103 R CB 0.874 31.186 30.300 0.021 0.000 1.340 103 R HN 0.659 nan 8.270 nan 0.000 0.551 104 S N -1.287 114.425 115.700 0.020 0.000 2.685 104 S HA 0.593 5.062 4.470 -0.001 0.000 0.282 104 S C 0.768 175.366 174.600 -0.004 0.000 1.159 104 S CA -0.366 57.843 58.200 0.015 0.000 0.833 104 S CB 1.831 65.026 63.200 -0.008 0.000 1.151 104 S HN -0.006 nan 8.310 nan 0.000 0.485 105 A N 1.298 124.106 122.820 -0.020 0.000 1.940 105 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 105 A C 2.347 179.821 177.584 -0.184 0.000 1.176 105 A CA 2.349 54.322 52.037 -0.108 0.000 0.631 105 A CB -1.528 17.365 19.000 -0.178 0.000 0.814 105 A HN 1.109 nan 8.150 nan 0.000 0.446 106 S N -0.181 115.431 115.700 -0.146 0.000 2.370 106 S HA -0.206 4.264 4.470 -0.001 0.000 0.226 106 S C 1.630 176.149 174.600 -0.135 0.000 1.033 106 S CA 1.785 59.894 58.200 -0.151 0.000 1.011 106 S CB -0.551 62.585 63.200 -0.106 0.000 0.852 106 S HN 0.594 nan 8.310 nan 0.000 0.457 107 D N 1.310 121.655 120.400 -0.091 0.000 2.144 107 D HA -0.049 4.591 4.640 -0.001 0.000 0.199 107 D C 2.023 178.278 176.300 -0.075 0.000 0.984 107 D CA 0.907 54.863 54.000 -0.073 0.000 0.834 107 D CB -0.320 40.452 40.800 -0.047 0.000 0.955 107 D HN 0.405 nan 8.370 nan 0.000 0.465 108 I N 0.842 121.373 120.570 -0.066 0.000 2.179 108 I HA -0.205 3.964 4.170 -0.001 0.000 0.242 108 I C 2.538 178.594 176.117 -0.102 0.000 1.088 108 I CA 0.810 62.104 61.300 -0.010 0.000 1.357 108 I CB -0.772 37.264 38.000 0.060 0.000 1.051 108 I HN 0.029 nan 8.210 nan 0.000 0.409 109 R N 1.151 121.443 120.500 -0.347 0.000 2.081 109 R HA -0.202 4.137 4.340 -0.001 0.000 0.235 109 R C 1.887 177.954 176.300 -0.389 0.000 1.131 109 R CA 1.896 57.550 56.100 -0.743 0.000 0.960 109 R CB -0.132 29.782 30.300 -0.643 0.000 0.856 109 R HN 0.269 nan 8.270 nan 0.000 0.436 110 D N 0.138 120.414 120.400 -0.207 0.000 2.126 110 D HA -0.178 4.462 4.640 -0.001 0.000 0.190 110 D C 1.954 178.213 176.300 -0.069 0.000 1.001 110 D CA 1.570 55.500 54.000 -0.117 0.000 0.841 110 D CB -0.381 40.365 40.800 -0.089 0.000 0.949 110 D HN 0.099 nan 8.370 nan 0.000 0.446 111 V N 0.564 120.453 119.914 -0.040 0.000 2.282 111 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 111 V C 2.240 178.319 176.094 -0.025 0.000 1.057 111 V CA 1.496 63.779 62.300 -0.029 0.000 1.032 111 V CB -0.567 31.238 31.823 -0.031 0.000 0.645 111 V HN 0.084 nan 8.190 nan 0.000 0.447 112 F N -0.548 119.304 119.950 -0.163 0.000 2.146 112 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 112 F C 2.142 177.888 175.800 -0.090 0.000 1.096 112 F CA 1.497 59.435 58.000 -0.104 0.000 1.275 112 F CB -0.567 38.346 39.000 -0.145 0.000 1.008 112 F HN 0.061 nan 8.300 nan 0.000 0.480 113 I N 0.023 120.616 120.570 0.039 0.000 2.179 113 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 113 I C 2.000 178.117 176.117 0.001 0.000 1.088 113 I CA 1.228 62.532 61.300 0.007 0.000 1.357 113 I CB -0.506 37.469 38.000 -0.042 0.000 1.051 113 I HN 0.102 nan 8.210 nan 0.000 0.409 114 N N 1.044 119.733 118.700 -0.018 0.000 2.364 114 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 114 N C 1.442 176.940 175.510 -0.020 0.000 1.022 114 N CA 1.352 54.389 53.050 -0.021 0.000 0.883 114 N CB -0.226 38.242 38.487 -0.031 0.000 0.965 114 N HN 0.354 nan 8.380 nan 0.000 0.438 115 A N -0.582 122.221 122.820 -0.028 0.000 2.307 115 A HA 0.495 4.814 4.320 -0.001 0.000 0.218 115 A C 1.421 179.001 177.584 -0.006 0.000 1.228 115 A CA 0.583 52.600 52.037 -0.034 0.000 0.857 115 A CB -0.098 18.847 19.000 -0.091 0.000 0.897 115 A HN 0.284 nan 8.150 nan 0.000 0.495 116 G N -1.138 107.672 108.800 0.015 0.000 2.179 116 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.220 116 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.220 116 G C -0.113 174.823 174.900 0.061 0.000 0.990 116 G CA -0.018 45.100 45.100 0.031 0.000 0.646 116 G HN 0.319 nan 8.290 nan 0.000 0.517 117 I N 2.152 122.782 120.570 0.101 0.000 2.396 117 I HA 0.311 4.481 4.170 -0.001 0.000 0.289 117 I C 0.881 177.074 176.117 0.126 0.000 1.056 117 I CA -0.393 61.002 61.300 0.158 0.000 1.365 117 I CB 1.040 39.228 38.000 0.314 0.000 1.407 117 I HN 0.049 nan 8.210 nan 0.000 0.509 118 K N 4.473 124.935 120.400 0.105 0.000 2.484 118 K HA 0.082 4.401 4.320 -0.001 0.000 0.280 118 K C 1.397 178.060 176.600 0.105 0.000 1.013 118 K CA 0.372 56.708 56.287 0.081 0.000 1.029 118 K CB 0.360 32.900 32.500 0.066 0.000 0.902 118 K HN 0.879 nan 8.250 nan 0.000 0.481 119 G N 2.924 111.766 108.800 0.070 0.000 2.450 119 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 119 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.220 119 G C 1.253 176.218 174.900 0.108 0.000 1.130 119 G CA 0.730 45.875 45.100 0.075 0.000 0.760 119 G HN 0.831 nan 8.290 nan 0.000 0.557 120 E N 1.067 121.313 120.200 0.076 0.000 2.152 120 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 120 E C 1.869 178.514 176.600 0.076 0.000 0.983 120 E CA 1.136 57.576 56.400 0.066 0.000 0.818 120 E CB -0.477 29.249 29.700 0.044 0.000 0.758 120 E HN 0.568 nan 8.360 nan 0.000 0.467 121 E N -0.029 120.224 120.200 0.090 0.000 2.107 121 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 121 E C 1.927 178.584 176.600 0.096 0.000 0.982 121 E CA 0.837 57.288 56.400 0.084 0.000 0.809 121 E CB -0.318 29.436 29.700 0.091 0.000 0.756 121 E HN 0.304 nan 8.360 nan 0.000 0.459 122 Y N 2.429 122.742 120.300 0.023 0.000 2.097 122 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 122 Y C 1.795 177.707 175.900 0.021 0.000 1.152 122 Y CA 2.014 60.105 58.100 -0.015 0.000 1.136 122 Y CB 0.022 38.439 38.460 -0.072 0.000 0.975 122 Y HN -0.028 nan 8.280 nan 0.000 0.498 123 D N -0.087 120.374 120.400 0.102 0.000 2.144 123 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 123 D C 2.230 178.560 176.300 0.048 0.000 0.978 123 D CA 1.345 55.383 54.000 0.064 0.000 0.833 123 D CB -0.590 40.255 40.800 0.075 0.000 0.961 123 D HN 0.491 nan 8.370 nan 0.000 0.470 124 A N 0.986 123.825 122.820 0.032 0.000 1.930 124 A HA 0.038 4.358 4.320 -0.001 0.000 0.217 124 A C 2.289 179.871 177.584 -0.004 0.000 1.175 124 A CA 1.885 53.937 52.037 0.025 0.000 0.627 124 A CB -0.577 18.438 19.000 0.025 0.000 0.815 124 A HN 0.222 nan 8.150 nan 0.000 0.443 125 A N -1.040 121.752 122.820 -0.047 0.000 1.873 125 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 125 A C 2.093 179.596 177.584 -0.136 0.000 1.186 125 A CA 1.332 53.310 52.037 -0.098 0.000 0.616 125 A CB -1.032 17.888 19.000 -0.134 0.000 0.823 125 A HN 0.829 nan 8.150 nan 0.000 0.442 126 W N 1.344 122.410 121.300 -0.390 0.000 2.304 126 W HA -0.209 4.450 4.660 -0.001 0.000 0.315 126 W C 0.813 177.217 176.519 -0.192 0.000 1.233 126 W CA 2.163 59.287 57.345 -0.369 0.000 1.261 126 W CB -0.295 28.916 29.460 -0.415 0.000 1.150 126 W HN 0.396 nan 8.180 nan 0.000 0.494 127 N N 0.706 119.436 118.700 0.051 0.000 2.336 127 N HA -0.056 4.684 4.740 -0.001 0.000 0.189 127 N C 0.505 175.997 175.510 -0.031 0.000 1.113 127 N CA 0.743 53.804 53.050 0.019 0.000 0.858 127 N CB 0.120 38.670 38.487 0.105 0.000 0.970 127 N HN -0.013 nan 8.380 nan 0.000 0.471 128 S N -0.314 115.351 115.700 -0.057 0.000 2.603 128 S HA 0.139 4.609 4.470 -0.001 0.000 0.268 128 S C 1.156 175.755 174.600 -0.003 0.000 1.317 128 S CA -0.757 57.438 58.200 -0.008 0.000 1.012 128 S CB 0.869 64.064 63.200 -0.009 0.000 0.926 128 S HN 0.167 nan 8.310 nan 0.000 0.539 129 F N 2.226 122.133 119.950 -0.071 0.000 2.126 129 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 129 F C 2.098 177.850 175.800 -0.080 0.000 1.096 129 F CA 1.750 59.709 58.000 -0.069 0.000 1.255 129 F CB -0.602 38.369 39.000 -0.049 0.000 0.997 129 F HN 0.442 nan 8.300 nan 0.000 0.479 130 V N -0.351 119.585 119.914 0.037 0.000 2.332 130 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 130 V C 2.324 178.304 176.094 -0.190 0.000 1.055 130 V CA 1.831 64.091 62.300 -0.066 0.000 1.038 130 V CB -0.505 31.328 31.823 0.016 0.000 0.651 130 V HN 0.311 nan 8.190 nan 0.000 0.450 131 V N -0.471 119.328 119.914 -0.192 0.000 2.379 131 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 131 V C 2.368 178.280 176.094 -0.304 0.000 1.044 131 V CA 2.141 64.293 62.300 -0.247 0.000 1.036 131 V CB -0.573 31.082 31.823 -0.280 0.000 0.664 131 V HN 0.566 nan 8.190 nan 0.000 0.453 132 K N 0.104 120.308 120.400 -0.327 0.000 2.074 132 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 132 K C 2.444 178.828 176.600 -0.360 0.000 1.048 132 K CA 2.016 58.099 56.287 -0.340 0.000 0.926 132 K CB -0.316 31.987 32.500 -0.328 0.000 0.713 132 K HN 0.424 nan 8.250 nan 0.000 0.444 133 S N -0.006 115.417 115.700 -0.461 0.000 2.383 133 S HA -0.072 4.397 4.470 -0.001 0.000 0.227 133 S C 1.863 176.300 174.600 -0.272 0.000 1.026 133 S CA 0.630 58.578 58.200 -0.419 0.000 0.981 133 S CB -0.143 62.731 63.200 -0.543 0.000 0.818 133 S HN 0.268 nan 8.310 nan 0.000 0.472 134 L N 1.636 122.710 121.223 -0.247 0.000 2.093 134 L HA 0.066 4.406 4.340 -0.001 0.000 0.208 134 L C 2.528 179.252 176.870 -0.244 0.000 1.085 134 L CA 1.126 55.833 54.840 -0.222 0.000 0.755 134 L CB -1.366 40.588 42.059 -0.175 0.000 0.904 134 L HN 0.209 nan 8.230 nan 0.000 0.435 135 V N -0.161 119.618 119.914 -0.224 0.000 2.261 135 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 135 V C 2.744 178.730 176.094 -0.180 0.000 1.047 135 V CA 1.663 63.849 62.300 -0.190 0.000 1.015 135 V CB -1.051 30.650 31.823 -0.204 0.000 0.642 135 V HN 0.491 nan 8.190 nan 0.000 0.446 136 A N -1.029 121.681 122.820 -0.183 0.000 1.908 136 A HA -0.316 4.004 4.320 -0.001 0.000 0.218 136 A C 2.158 179.656 177.584 -0.144 0.000 1.181 136 A CA 2.140 54.088 52.037 -0.149 0.000 0.627 136 A CB -0.532 18.380 19.000 -0.148 0.000 0.818 136 A HN 0.651 nan 8.150 nan 0.000 0.445 137 Q N -0.840 118.850 119.800 -0.183 0.000 2.084 137 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 137 Q C 2.372 178.207 176.000 -0.276 0.000 0.978 137 Q CA 1.804 57.496 55.803 -0.185 0.000 0.844 137 Q CB -0.195 28.419 28.738 -0.206 0.000 0.898 137 Q HN 0.789 nan 8.270 nan 0.000 0.426 138 Q N 0.472 120.002 119.800 -0.450 0.000 2.046 138 Q HA -0.181 4.159 4.340 -0.001 0.000 0.200 138 Q C 1.931 177.888 176.000 -0.072 0.000 0.975 138 Q CA 1.262 56.795 55.803 -0.450 0.000 0.836 138 Q CB 0.022 28.547 28.738 -0.354 0.000 0.896 138 Q HN 0.400 nan 8.270 nan 0.000 0.428 139 E N 0.918 121.061 120.200 -0.095 0.000 2.058 139 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 139 E C 1.931 178.506 176.600 -0.041 0.000 0.997 139 E CA 1.176 57.536 56.400 -0.067 0.000 0.801 139 E CB -0.059 29.595 29.700 -0.077 0.000 0.746 139 E HN 0.152 nan 8.360 nan 0.000 0.450 140 K N 0.584 120.962 120.400 -0.036 0.000 2.097 140 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 140 K C 2.090 178.706 176.600 0.027 0.000 1.050 140 K CA 1.053 57.331 56.287 -0.015 0.000 0.938 140 K CB -0.066 32.422 32.500 -0.021 0.000 0.718 140 K HN 0.106 nan 8.250 nan 0.000 0.442 141 A N 1.069 123.958 122.820 0.116 0.000 1.877 141 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 141 A C 2.349 180.030 177.584 0.162 0.000 1.186 141 A CA 1.902 54.088 52.037 0.247 0.000 0.620 141 A CB -0.930 18.392 19.000 0.538 0.000 0.822 141 A HN 0.464 nan 8.150 nan 0.000 0.443 142 A N -0.269 122.591 122.820 0.066 0.000 1.933 142 A HA 0.172 4.491 4.320 -0.001 0.000 0.218 142 A C 2.485 179.927 177.584 -0.237 0.000 1.175 142 A CA 2.073 53.883 52.037 -0.379 0.000 0.628 142 A CB -0.955 17.804 19.000 -0.402 0.000 0.814 142 A HN 1.058 nan 8.150 nan 0.000 0.444 143 A N -0.177 122.571 122.820 -0.120 0.000 1.930 143 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 143 A C 1.764 179.303 177.584 -0.077 0.000 1.175 143 A CA 1.813 53.800 52.037 -0.083 0.000 0.627 143 A CB -0.498 18.470 19.000 -0.054 0.000 0.815 143 A HN 0.431 nan 8.150 nan 0.000 0.443 144 D N -0.430 119.928 120.400 -0.071 0.000 2.178 144 D HA -0.090 4.549 4.640 -0.001 0.000 0.202 144 D C 1.945 178.186 176.300 -0.099 0.000 0.974 144 D CA 1.707 55.669 54.000 -0.063 0.000 0.841 144 D CB -0.114 40.661 40.800 -0.042 0.000 0.953 144 D HN 0.460 nan 8.370 nan 0.000 0.478 145 V N -2.117 117.688 119.914 -0.181 0.000 3.649 145 V HA 0.125 4.244 4.120 -0.001 0.000 0.275 145 V C 0.241 176.271 176.094 -0.106 0.000 1.281 145 V CA -0.061 62.096 62.300 -0.240 0.000 1.143 145 V CB -0.701 30.684 31.823 -0.731 0.000 0.892 145 V HN 0.033 nan 8.190 nan 0.000 0.441 146 Q N -0.028 119.719 119.800 -0.089 0.000 2.443 146 Q HA -0.203 4.137 4.340 -0.001 0.000 0.337 146 Q C -0.205 175.790 176.000 -0.007 0.000 1.401 146 Q CA 0.730 56.513 55.803 -0.034 0.000 0.943 146 Q CB -1.481 27.257 28.738 0.000 0.000 1.177 146 Q HN 0.717 nan 8.270 nan 0.000 0.394 147 L N 0.505 121.690 121.223 -0.064 0.000 2.455 147 L HA 0.003 4.342 4.340 -0.001 0.000 0.272 147 L C 1.002 177.956 176.870 0.140 0.000 1.174 147 L CA 0.968 55.806 54.840 -0.004 0.000 0.869 147 L CB 0.538 42.451 42.059 -0.242 0.000 1.130 147 L HN 0.218 nan 8.230 nan 0.000 0.474 148 R N 3.589 124.144 120.500 0.092 0.000 2.446 148 R HA 0.467 4.807 4.340 -0.001 0.000 0.254 148 R C 0.203 176.347 176.300 -0.260 0.000 0.918 148 R CA 0.403 56.477 56.100 -0.044 0.000 1.069 148 R CB 0.795 31.073 30.300 -0.038 0.000 1.194 148 R HN 0.792 nan 8.270 nan 0.000 0.534 149 G N 0.095 108.823 108.800 -0.121 0.000 2.523 149 G HA2 0.395 4.355 3.960 -0.001 0.000 0.291 149 G HA3 0.395 4.355 3.960 -0.001 0.000 0.291 149 G C -1.487 173.466 174.900 0.088 0.000 1.450 149 G CA -0.380 44.590 45.100 -0.217 0.000 0.790 149 G HN -0.021 nan 8.290 nan 0.000 0.496 150 V N -1.425 118.554 119.914 0.109 0.000 2.823 150 V HA 0.936 5.056 4.120 -0.001 0.000 0.312 150 V C -2.262 173.870 176.094 0.063 0.000 1.072 150 V CA -2.021 60.377 62.300 0.164 0.000 0.937 150 V CB 1.779 33.744 31.823 0.237 0.000 1.013 150 V HN 0.799 nan 8.190 nan 0.000 0.430 151 P HA 0.709 nan 4.420 nan 0.000 0.274 151 P C -0.590 176.787 177.300 0.128 0.000 1.237 151 P CA -0.134 63.011 63.100 0.076 0.000 0.793 151 P CB 1.603 33.290 31.700 -0.022 0.000 0.977 152 A N 1.354 124.306 122.820 0.219 0.000 2.587 152 A HA 0.763 5.082 4.320 -0.001 0.000 0.293 152 A C -1.216 176.505 177.584 0.229 0.000 1.087 152 A CA -0.730 51.437 52.037 0.215 0.000 0.692 152 A CB 1.864 21.070 19.000 0.343 0.000 1.291 152 A HN 0.608 nan 8.150 nan 0.000 0.407 153 M N 1.311 120.891 119.600 -0.032 0.000 2.324 153 M HA 0.725 5.205 4.480 -0.001 0.000 0.288 153 M C -2.275 173.836 176.300 -0.314 0.000 1.097 153 M CA -0.326 54.977 55.300 0.006 0.000 0.928 153 M CB 1.361 34.022 32.600 0.103 0.000 1.648 153 M HN 0.617 nan 8.290 nan 0.000 0.460 154 F N 3.386 123.395 119.950 0.098 0.000 2.540 154 F HA 0.654 5.180 4.527 -0.001 0.000 0.317 154 F C -0.515 175.294 175.800 0.016 0.000 1.104 154 F CA -0.901 57.146 58.000 0.079 0.000 0.913 154 F CB 1.976 41.047 39.000 0.118 0.000 1.170 154 F HN 0.144 nan 8.300 nan 0.000 0.450 155 V N 3.480 123.499 119.914 0.176 0.000 2.370 155 V HA 0.273 4.392 4.120 -0.001 0.000 0.283 155 V C 0.011 176.163 176.094 0.096 0.000 1.023 155 V CA -1.047 61.309 62.300 0.093 0.000 0.857 155 V CB 1.046 32.888 31.823 0.031 0.000 0.985 155 V HN 0.870 nan 8.190 nan 0.000 0.443 156 N N 3.949 122.675 118.700 0.043 0.000 2.721 156 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 156 N C 1.212 176.715 175.510 -0.012 0.000 1.072 156 N CA 1.197 54.252 53.050 0.008 0.000 0.710 156 N CB -0.893 37.597 38.487 0.005 0.000 0.993 156 N HN 1.481 nan 8.380 nan 0.000 0.547 157 G N -0.451 108.361 108.800 0.020 0.000 2.296 157 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.282 157 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.282 157 G C 0.746 175.622 174.900 -0.040 0.000 1.014 157 G CA 1.476 46.576 45.100 0.001 0.000 0.812 157 G HN 0.641 nan 8.290 nan 0.000 0.508 158 K N -2.076 118.268 120.400 -0.092 0.000 2.556 158 K HA 0.313 4.632 4.320 -0.001 0.000 0.201 158 K C -0.412 175.924 176.600 -0.440 0.000 1.423 158 K CA -0.080 55.979 56.287 -0.381 0.000 1.010 158 K CB 0.776 32.827 32.500 -0.749 0.000 1.409 158 K HN 0.235 nan 8.250 nan 0.000 0.538 159 Y N 1.622 121.989 120.300 0.113 0.000 2.331 159 Y HA 0.368 4.918 4.550 -0.001 0.000 0.334 159 Y C -0.691 175.243 175.900 0.056 0.000 0.960 159 Y CA -0.890 57.254 58.100 0.074 0.000 1.130 159 Y CB 1.836 40.215 38.460 -0.136 0.000 1.164 159 Y HN -0.047 nan 8.280 nan 0.000 0.458 160 Q N 3.834 123.737 119.800 0.171 0.000 2.278 160 Q HA 0.390 4.729 4.340 -0.001 0.000 0.257 160 Q C -1.026 174.918 176.000 -0.093 0.000 0.928 160 Q CA -0.759 54.922 55.803 -0.203 0.000 0.932 160 Q CB 0.928 29.540 28.738 -0.210 0.000 1.221 160 Q HN 0.612 nan 8.270 nan 0.000 0.434 161 L N 3.503 124.600 121.223 -0.209 0.000 2.461 161 L HA 0.123 4.463 4.340 -0.001 0.000 0.272 161 L C 0.015 176.866 176.870 -0.032 0.000 1.197 161 L CA 0.566 55.320 54.840 -0.143 0.000 0.836 161 L CB 0.469 42.363 42.059 -0.275 0.000 1.105 161 L HN 0.752 nan 8.230 nan 0.000 0.477 162 N N 3.568 122.282 118.700 0.023 0.000 2.746 162 N HA 0.323 5.063 4.740 -0.001 0.000 0.250 162 N C -2.006 173.596 175.510 0.153 0.000 1.146 162 N CA -1.591 51.505 53.050 0.078 0.000 0.828 162 N CB 1.284 39.796 38.487 0.042 0.000 1.158 162 N HN 0.133 nan 8.380 nan 0.000 0.519 163 P HA -0.172 nan 4.420 nan 0.000 0.219 163 P C 1.045 178.546 177.300 0.335 0.000 1.146 163 P CA 1.137 64.519 63.100 0.471 0.000 0.808 163 P CB 0.230 32.259 31.700 0.548 0.000 0.779 164 Q N -0.816 119.093 119.800 0.182 0.000 2.500 164 Q HA 0.016 4.355 4.340 -0.001 0.000 0.213 164 Q C 1.680 177.736 176.000 0.093 0.000 0.974 164 Q CA 1.700 57.570 55.803 0.112 0.000 0.918 164 Q CB -1.293 27.482 28.738 0.061 0.000 0.980 164 Q HN 0.239 nan 8.270 nan 0.000 0.505 165 G N 0.152 109.010 108.800 0.098 0.000 3.189 165 G HA2 0.329 4.288 3.960 -0.001 0.000 0.225 165 G HA3 0.329 4.288 3.960 -0.001 0.000 0.225 165 G C 0.248 175.187 174.900 0.065 0.000 1.159 165 G CA -0.326 44.807 45.100 0.055 0.000 0.763 165 G HN 0.132 nan 8.290 nan 0.000 0.549 166 M N -0.031 119.645 119.600 0.127 0.000 2.724 166 M HA 0.294 4.773 4.480 -0.001 0.000 0.310 166 M C -1.034 175.373 176.300 0.178 0.000 1.217 166 M CA -0.928 54.454 55.300 0.137 0.000 0.894 166 M CB 2.170 34.861 32.600 0.152 0.000 1.719 166 M HN -0.169 nan 8.290 nan 0.000 0.479 167 D N 1.534 122.021 120.400 0.145 0.000 2.349 167 D HA 0.027 4.666 4.640 -0.001 0.000 0.266 167 D C 0.665 177.109 176.300 0.239 0.000 1.293 167 D CA 0.340 54.424 54.000 0.139 0.000 0.926 167 D CB 0.814 41.666 40.800 0.086 0.000 1.090 167 D HN 0.718 nan 8.370 nan 0.000 0.502 168 T N -0.597 114.062 114.554 0.175 0.000 3.044 168 T HA -0.062 4.288 4.350 -0.001 0.000 0.250 168 T C 1.901 176.617 174.700 0.027 0.000 1.081 168 T CA 0.447 62.608 62.100 0.103 0.000 1.040 168 T CB -0.033 68.835 68.868 0.001 0.000 0.962 168 T HN 0.281 nan 8.240 nan 0.000 0.506 169 S N 1.787 117.515 115.700 0.046 0.000 2.382 169 S HA -0.088 4.382 4.470 -0.001 0.000 0.228 169 S C 0.926 175.545 174.600 0.033 0.000 1.027 169 S CA 0.424 58.640 58.200 0.027 0.000 0.991 169 S CB -0.644 62.571 63.200 0.025 0.000 0.823 169 S HN 0.681 nan 8.310 nan 0.000 0.469 170 N N -0.639 118.098 118.700 0.062 0.000 2.314 170 N HA 0.242 4.982 4.740 -0.001 0.000 0.304 170 N C 0.543 176.118 175.510 0.109 0.000 1.073 170 N CA -0.617 52.473 53.050 0.066 0.000 0.822 170 N CB 1.298 39.821 38.487 0.061 0.000 1.280 170 N HN 0.031 nan 8.380 nan 0.000 0.489 171 M N 2.372 122.027 119.600 0.092 0.000 2.156 171 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 171 M C 0.762 177.164 176.300 0.170 0.000 1.067 171 M CA 1.784 57.163 55.300 0.132 0.000 1.131 171 M CB -1.068 31.584 32.600 0.086 0.000 1.368 171 M HN 0.618 nan 8.290 nan 0.000 0.416 172 D N -0.405 120.060 120.400 0.109 0.000 2.092 172 D HA -0.166 4.473 4.640 -0.001 0.000 0.193 172 D C 2.008 178.359 176.300 0.084 0.000 0.994 172 D CA 1.482 55.533 54.000 0.084 0.000 0.828 172 D CB -0.168 40.665 40.800 0.056 0.000 0.963 172 D HN 0.145 nan 8.370 nan 0.000 0.450 173 V N 0.517 120.484 119.914 0.089 0.000 2.343 173 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 173 V C 1.960 178.113 176.094 0.098 0.000 1.051 173 V CA 1.446 63.792 62.300 0.077 0.000 1.036 173 V CB -0.683 31.184 31.823 0.073 0.000 0.654 173 V HN 0.190 nan 8.190 nan 0.000 0.451 174 F N 1.013 120.984 119.950 0.035 0.000 2.069 174 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 174 F C 2.243 178.091 175.800 0.081 0.000 1.113 174 F CA 2.172 60.203 58.000 0.051 0.000 1.214 174 F CB -0.409 38.607 39.000 0.027 0.000 0.978 174 F HN -0.039 nan 8.300 nan 0.000 0.474 175 V N 1.134 121.068 119.914 0.034 0.000 2.427 175 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 175 V C 2.344 178.409 176.094 -0.048 0.000 1.051 175 V CA 2.026 64.296 62.300 -0.049 0.000 1.048 175 V CB -1.047 30.824 31.823 0.079 0.000 0.666 175 V HN 0.592 nan 8.190 nan 0.000 0.456 176 Q N 0.606 120.397 119.800 -0.016 0.000 2.083 176 Q HA -0.246 4.093 4.340 -0.001 0.000 0.198 176 Q C 2.151 178.136 176.000 -0.025 0.000 0.969 176 Q CA 2.139 57.939 55.803 -0.006 0.000 0.838 176 Q CB -0.667 28.076 28.738 0.008 0.000 0.900 176 Q HN 0.635 nan 8.270 nan 0.000 0.436 177 Q N -0.881 118.886 119.800 -0.056 0.000 2.112 177 Q HA -0.253 4.086 4.340 -0.001 0.000 0.206 177 Q C 1.748 177.698 176.000 -0.083 0.000 0.987 177 Q CA 1.725 57.490 55.803 -0.063 0.000 0.858 177 Q CB -0.261 28.433 28.738 -0.073 0.000 0.905 177 Q HN 0.614 nan 8.270 nan 0.000 0.420 178 Y N -0.031 120.070 120.300 -0.332 0.000 2.070 178 Y HA -0.244 4.305 4.550 -0.001 0.000 0.279 178 Y C 2.230 178.035 175.900 -0.159 0.000 1.134 178 Y CA 1.831 59.733 58.100 -0.330 0.000 1.113 178 Y CB -0.621 37.508 38.460 -0.552 0.000 0.981 178 Y HN 0.233 nan 8.280 nan 0.000 0.487 179 A N 0.211 123.081 122.820 0.084 0.000 1.903 179 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 179 A C 1.884 179.456 177.584 -0.020 0.000 1.191 179 A CA 2.435 54.495 52.037 0.037 0.000 0.638 179 A CB -1.052 17.974 19.000 0.042 0.000 0.823 179 A HN 0.594 nan 8.150 nan 0.000 0.451 180 D N -1.120 119.277 120.400 -0.005 0.000 2.178 180 D HA -0.056 4.584 4.640 -0.001 0.000 0.202 180 D C 2.026 178.334 176.300 0.014 0.000 0.974 180 D CA 1.644 55.661 54.000 0.029 0.000 0.841 180 D CB -0.558 40.284 40.800 0.069 0.000 0.953 180 D HN 0.440 nan 8.370 nan 0.000 0.478 181 T N 0.212 114.740 114.554 -0.042 0.000 2.777 181 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 181 T C 2.234 176.794 174.700 -0.232 0.000 1.040 181 T CA 0.591 62.597 62.100 -0.155 0.000 1.141 181 T CB -0.224 68.557 68.868 -0.145 0.000 0.868 181 T HN -0.030 nan 8.240 nan 0.000 0.444 182 V N 1.970 121.748 119.914 -0.228 0.000 2.255 182 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 182 V C 2.500 178.502 176.094 -0.152 0.000 1.051 182 V CA 1.626 63.809 62.300 -0.194 0.000 1.018 182 V CB -0.502 31.240 31.823 -0.134 0.000 0.641 182 V HN 0.509 nan 8.190 nan 0.000 0.445 183 K N -0.661 119.679 120.400 -0.099 0.000 2.026 183 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 183 K C 2.225 178.754 176.600 -0.118 0.000 1.048 183 K CA 2.090 58.328 56.287 -0.080 0.000 0.929 183 K CB -0.586 31.896 32.500 -0.031 0.000 0.713 183 K HN 0.571 nan 8.250 nan 0.000 0.439 184 Y N 1.954 122.088 120.300 -0.278 0.000 2.128 184 Y HA -0.247 4.302 4.550 -0.001 0.000 0.284 184 Y C 1.970 177.591 175.900 -0.465 0.000 1.154 184 Y CA 1.245 59.108 58.100 -0.394 0.000 1.149 184 Y CB -0.243 37.796 38.460 -0.701 0.000 0.976 184 Y HN -0.117 nan 8.280 nan 0.000 0.505 185 L N 0.425 121.278 121.223 -0.617 0.000 2.056 185 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 185 L C 2.850 179.463 176.870 -0.429 0.000 1.078 185 L CA 2.115 56.517 54.840 -0.731 0.000 0.749 185 L CB -1.730 40.002 42.059 -0.545 0.000 0.901 185 L HN 0.515 nan 8.230 nan 0.000 0.433 186 S N -0.928 114.608 115.700 -0.272 0.000 2.488 186 S HA -0.167 4.303 4.470 -0.001 0.000 0.246 186 S C 1.483 175.979 174.600 -0.173 0.000 0.992 186 S CA 1.177 59.277 58.200 -0.166 0.000 0.963 186 S CB -0.311 62.819 63.200 -0.115 0.000 0.754 186 S HN 0.580 nan 8.310 nan 0.000 0.519 187 E N 1.487 121.528 120.200 -0.265 0.000 2.057 187 E HA 0.178 4.528 4.350 -0.001 0.000 0.191 187 E C 0.815 177.263 176.600 -0.253 0.000 0.959 187 E CA -0.059 56.202 56.400 -0.231 0.000 0.828 187 E CB -0.625 28.932 29.700 -0.239 0.000 0.800 187 E HN 0.484 nan 8.360 nan 0.000 0.460 188 K N 0.000 120.137 120.400 -0.438 0.000 2.780 188 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 188 K CA 0.000 56.056 56.287 -0.386 0.000 0.838 188 K CB 0.000 32.110 32.500 -0.650 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543