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 1qci_1_B DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.138 176.094 0.073 0.000 1.182 1 V CA 0.000 62.353 62.300 0.088 0.000 1.235 1 V CB 0.000 31.896 31.823 0.122 0.000 1.184 2 N N 5.732 124.476 118.700 0.073 0.000 2.456 2 N HA 0.328 nan 4.740 nan 0.000 0.296 2 N C -1.448 174.112 175.510 0.084 0.000 1.102 2 N CA -0.814 52.277 53.050 0.069 0.000 0.924 2 N CB 2.405 40.928 38.487 0.059 0.000 1.186 2 N HN 0.299 8.724 8.380 0.076 0.000 0.492 3 T N -1.211 113.394 114.554 0.084 0.000 2.856 3 T HA 0.504 nan 4.350 nan 0.000 0.283 3 T C -0.476 174.293 174.700 0.116 0.000 1.008 3 T CA -1.904 60.257 62.100 0.102 0.000 0.997 3 T CB 1.440 70.364 68.868 0.093 0.000 0.992 3 T HN 0.151 8.435 8.240 0.074 0.000 0.454 4 I N 6.655 127.319 120.570 0.156 0.000 2.354 4 I HA 0.348 nan 4.170 nan 0.000 0.292 4 I C -1.085 175.153 176.117 0.202 0.000 0.989 4 I CA -2.314 59.110 61.300 0.208 0.000 1.188 4 I CB 0.991 39.174 38.000 0.304 0.000 1.342 4 I HN 0.713 8.911 8.210 0.167 0.112 0.457 5 I N 6.236 126.902 120.570 0.161 0.000 2.336 5 I HA 0.279 nan 4.170 nan 0.000 0.292 5 I C -1.516 174.654 176.117 0.089 0.000 0.991 5 I CA -0.996 60.363 61.300 0.098 0.000 1.227 5 I CB 0.994 39.032 38.000 0.064 0.000 1.366 5 I HN 0.200 8.506 8.210 0.159 0.000 0.466 6 Y N 9.894 130.077 120.300 -0.195 0.000 2.338 6 Y HA 0.226 nan 4.550 nan 0.000 0.333 6 Y C -2.819 172.974 175.900 -0.178 0.000 0.968 6 Y CA -1.560 56.345 58.100 -0.326 0.000 1.123 6 Y CB 3.559 41.414 38.460 -1.009 0.000 1.165 6 Y HN 0.866 9.140 8.280 -0.011 0.000 0.452 7 N N 7.523 125.836 118.700 -0.644 0.000 2.415 7 N HA 0.062 nan 4.740 nan 0.000 0.246 7 N C 0.153 175.200 175.510 -0.771 0.000 1.078 7 N CA -0.550 52.198 53.050 -0.504 0.000 0.942 7 N CB 0.161 38.484 38.487 -0.274 0.000 1.140 7 N HN 0.333 8.396 8.380 -0.528 0.000 0.501 8 V N 4.881 124.490 119.914 -0.509 0.000 2.535 8 V HA -0.077 nan 4.120 nan 0.000 0.246 8 V C 1.050 177.039 176.094 -0.176 0.000 1.045 8 V CA 2.415 64.524 62.300 -0.317 0.000 1.058 8 V CB -0.322 31.451 31.823 -0.084 0.000 0.689 8 V HN 0.612 8.492 8.190 -0.343 0.104 0.461 9 G N -2.352 106.362 108.800 -0.143 0.000 2.470 9 G HA2 -0.198 nan 3.960 nan 0.000 0.220 9 G HA3 -0.198 nan 3.960 nan 0.000 0.220 9 G C -0.453 174.404 174.900 -0.073 0.000 1.121 9 G CA 1.002 46.048 45.100 -0.090 0.000 0.766 9 G HN -0.365 7.887 8.290 -0.155 -0.055 0.553 10 S N -0.122 115.524 115.700 -0.090 0.000 2.511 10 S HA 0.209 nan 4.470 nan 0.000 0.233 10 S C -1.809 172.771 174.600 -0.033 0.000 1.104 10 S CA -0.156 58.018 58.200 -0.042 0.000 1.129 10 S CB 1.047 64.226 63.200 -0.036 0.000 1.159 10 S HN -0.725 7.627 8.310 -0.146 -0.130 0.451 11 T N 0.713 115.300 114.554 0.055 0.000 2.681 11 T HA 0.385 nan 4.350 nan 0.000 0.296 11 T C -2.076 172.782 174.700 0.264 0.000 1.157 11 T CA -1.544 60.649 62.100 0.155 0.000 1.025 11 T CB 2.787 71.815 68.868 0.267 0.000 1.441 11 T HN -0.067 8.222 8.240 0.081 0.000 0.504 12 T N -3.251 111.432 114.554 0.215 0.000 2.812 12 T HA 0.416 nan 4.350 nan 0.000 0.294 12 T C 0.727 175.152 174.700 -0.460 0.000 1.159 12 T CA -1.653 60.423 62.100 -0.041 0.000 1.008 12 T CB 2.097 70.948 68.868 -0.029 0.000 1.289 12 T HN -0.349 8.033 8.240 0.237 0.000 0.514 13 I N -3.462 116.609 120.570 -0.833 0.000 2.493 13 I HA -0.165 nan 4.170 nan 0.000 0.254 13 I C 1.630 177.619 176.117 -0.213 0.000 1.160 13 I CA 2.482 63.298 61.300 -0.806 0.000 1.445 13 I CB -0.029 37.625 38.000 -0.576 0.000 1.086 13 I HN 0.226 8.055 8.210 -0.634 0.000 0.433 14 S N 1.139 116.764 115.700 -0.126 0.000 2.368 14 S HA -0.258 nan 4.470 nan 0.000 0.224 14 S C 1.669 176.310 174.600 0.069 0.000 1.029 14 S CA 3.469 61.659 58.200 -0.017 0.000 0.988 14 S CB -0.548 62.644 63.200 -0.014 0.000 0.838 14 S HN -0.131 8.047 8.310 -0.169 0.030 0.462 15 K N 1.440 121.915 120.400 0.125 0.000 2.103 15 K HA -0.278 nan 4.320 nan 0.000 0.204 15 K C 2.176 179.029 176.600 0.422 0.000 1.052 15 K CA 3.034 59.468 56.287 0.246 0.000 0.945 15 K CB 0.015 32.660 32.500 0.242 0.000 0.722 15 K HN -0.588 7.708 8.250 0.077 0.000 0.443 16 Y N 0.475 120.966 120.300 0.318 0.000 2.181 16 Y HA -0.477 nan 4.550 nan 0.000 0.288 16 Y C 0.964 176.958 175.900 0.156 0.000 1.146 16 Y CA 3.293 61.574 58.100 0.302 0.000 1.164 16 Y CB -0.064 38.606 38.460 0.351 0.000 0.982 16 Y HN -0.339 8.193 8.280 0.421 0.000 0.515 17 A N -2.297 120.583 122.820 0.100 0.000 1.933 17 A HA -0.362 nan 4.320 nan 0.000 0.218 17 A C 2.215 179.765 177.584 -0.056 0.000 1.175 17 A CA 3.312 55.326 52.037 -0.038 0.000 0.628 17 A CB -0.966 18.041 19.000 0.012 0.000 0.814 17 A HN -0.177 8.084 8.150 0.186 0.000 0.444 18 T N 2.800 117.378 114.554 0.040 0.000 2.777 18 T HA -0.245 nan 4.350 nan 0.000 0.266 18 T C 1.658 176.396 174.700 0.063 0.000 1.040 18 T CA 4.616 66.749 62.100 0.056 0.000 1.141 18 T CB -0.497 68.436 68.868 0.108 0.000 0.868 18 T HN -0.566 7.631 8.240 0.095 0.100 0.444 19 F N 3.025 122.946 119.950 -0.048 0.000 2.046 19 F HA -0.381 nan 4.527 nan 0.000 0.297 19 F C 0.745 176.433 175.800 -0.187 0.000 1.123 19 F CA 2.016 59.961 58.000 -0.092 0.000 1.199 19 F CB -0.292 38.588 39.000 -0.201 0.000 0.972 19 F HN -0.142 8.310 8.300 0.254 0.000 0.474 20 L N -2.367 118.360 121.223 -0.827 0.000 2.079 20 L HA -0.589 nan 4.340 nan 0.000 0.210 20 L C 1.980 178.585 176.870 -0.441 0.000 1.081 20 L CA 3.105 57.437 54.840 -0.846 0.000 0.752 20 L CB -0.975 40.673 42.059 -0.685 0.000 0.896 20 L HN 0.029 7.890 8.230 -0.616 0.000 0.433 21 N N -1.157 117.384 118.700 -0.266 0.000 2.188 21 N HA -0.326 nan 4.740 nan 0.000 0.184 21 N C 2.007 177.451 175.510 -0.110 0.000 1.018 21 N CA 3.446 56.410 53.050 -0.143 0.000 0.858 21 N CB -0.213 38.227 38.487 -0.078 0.000 0.989 21 N HN -0.293 7.843 8.380 -0.248 0.096 0.426 22 D N 0.390 120.731 120.400 -0.098 0.000 2.123 22 D HA -0.197 nan 4.640 nan 0.000 0.200 22 D C 2.375 178.635 176.300 -0.067 0.000 0.976 22 D CA 3.196 57.174 54.000 -0.038 0.000 0.831 22 D CB -0.135 40.689 40.800 0.041 0.000 0.974 22 D HN -0.150 8.061 8.370 -0.111 0.093 0.469 23 L N 0.188 121.310 121.223 -0.168 0.000 2.017 23 L HA -0.344 nan 4.340 nan 0.000 0.208 23 L C 1.558 178.351 176.870 -0.128 0.000 1.073 23 L CA 3.109 57.847 54.840 -0.171 0.000 0.745 23 L CB -0.189 41.642 42.059 -0.380 0.000 0.894 23 L HN -0.018 8.047 8.230 -0.275 0.000 0.432 24 R N -1.915 118.492 120.500 -0.156 0.000 2.091 24 R HA -0.483 nan 4.340 nan 0.000 0.238 24 R C 2.482 178.753 176.300 -0.047 0.000 1.136 24 R CA 4.411 60.452 56.100 -0.098 0.000 0.959 24 R CB -0.535 29.703 30.300 -0.103 0.000 0.856 24 R HN 0.262 8.403 8.270 -0.215 0.000 0.437 25 N N -1.443 117.231 118.700 -0.043 0.000 2.309 25 N HA -0.245 nan 4.740 nan 0.000 0.182 25 N C 1.521 177.027 175.510 -0.005 0.000 1.018 25 N CA 2.531 55.571 53.050 -0.017 0.000 0.876 25 N CB -0.142 38.337 38.487 -0.013 0.000 0.972 25 N HN -0.469 7.873 8.380 -0.062 0.000 0.434 26 E N -0.411 119.785 120.200 -0.007 0.000 2.076 26 E HA -0.104 nan 4.350 nan 0.000 0.190 26 E C 0.853 177.460 176.600 0.013 0.000 0.979 26 E CA 1.431 57.837 56.400 0.010 0.000 0.807 26 E CB -0.009 29.705 29.700 0.022 0.000 0.761 26 E HN -0.287 7.931 8.360 -0.022 0.129 0.454 27 A N -1.070 121.755 122.820 0.007 0.000 1.872 27 A HA -0.126 nan 4.320 nan 0.000 0.214 27 A C 0.258 177.857 177.584 0.025 0.000 1.187 27 A CA 1.483 53.532 52.037 0.020 0.000 0.614 27 A CB 0.326 19.337 19.000 0.019 0.000 0.826 27 A HN 0.074 8.219 8.150 -0.008 0.000 0.442 28 K N -0.514 119.901 120.400 0.024 0.000 2.455 28 K HA -0.274 nan 4.320 nan 0.000 0.269 28 K C -0.526 176.091 176.600 0.028 0.000 0.972 28 K CA 0.372 56.681 56.287 0.037 0.000 0.938 28 K CB 0.032 32.550 32.500 0.030 0.000 0.931 28 K HN -0.421 7.835 8.250 0.011 0.000 0.507 29 D N 2.121 122.544 120.400 0.039 0.000 2.341 29 D HA 0.099 nan 4.640 nan 0.000 0.245 29 D C -0.851 175.462 176.300 0.023 0.000 1.106 29 D CA -2.206 51.810 54.000 0.027 0.000 0.905 29 D CB 0.919 41.747 40.800 0.047 0.000 1.202 29 D HN -0.266 8.139 8.370 0.058 0.000 0.426 30 P HA -0.101 nan 4.420 nan 0.000 0.216 30 P C -0.783 176.526 177.300 0.013 0.000 1.150 30 P CA 1.755 64.861 63.100 0.011 0.000 0.837 30 P CB 0.460 32.163 31.700 0.005 0.000 0.786 31 S N -6.268 109.442 115.700 0.017 0.000 2.554 31 S HA 0.011 nan 4.470 nan 0.000 0.227 31 S C 0.355 174.968 174.600 0.022 0.000 1.050 31 S CA -0.501 57.708 58.200 0.015 0.000 0.927 31 S CB 1.621 64.827 63.200 0.010 0.000 0.859 31 S HN -0.433 8.159 8.310 0.019 -0.271 0.494 32 L N 4.075 125.322 121.223 0.040 0.000 2.559 32 L HA -0.157 nan 4.340 nan 0.000 0.274 32 L C -1.457 175.441 176.870 0.046 0.000 1.205 32 L CA 1.719 56.593 54.840 0.058 0.000 0.907 32 L CB 0.316 42.439 42.059 0.106 0.000 1.153 32 L HN -0.486 8.086 8.230 0.042 -0.317 0.490 33 K N 2.619 123.035 120.400 0.027 0.000 2.610 33 K HA 0.438 nan 4.320 nan 0.000 0.267 33 K C -1.930 174.656 176.600 -0.022 0.000 0.943 33 K CA -0.644 55.654 56.287 0.018 0.000 0.862 33 K CB 3.472 35.981 32.500 0.015 0.000 1.376 33 K HN -0.054 8.206 8.250 0.016 0.000 0.412 34 c N 2.418 121.013 118.600 -0.007 0.000 2.396 34 c HA 0.361 nan 4.570 nan 0.000 0.321 34 c C -0.187 173.923 174.090 0.034 0.000 1.233 34 c CA -0.376 55.907 56.329 -0.077 0.000 1.440 34 c CB 0.611 43.101 42.510 -0.033 0.000 2.110 34 c HN 0.502 8.754 8.230 0.036 0.000 0.473 35 Y N 2.321 122.606 120.300 -0.024 0.000 3.389 35 Y HA -0.510 nan 4.550 nan 0.000 0.213 35 Y C 0.545 176.449 175.900 0.006 0.000 1.272 35 Y CA 1.041 59.135 58.100 -0.010 0.000 1.444 35 Y CB -3.055 35.400 38.460 -0.009 0.000 1.445 35 Y HN 1.170 8.998 8.280 -0.429 0.194 0.583 36 G N -3.304 105.547 108.800 0.085 0.000 2.189 36 G HA2 -0.503 nan 3.960 nan 0.000 0.267 36 G HA3 -0.503 nan 3.960 nan 0.000 0.267 36 G C -0.564 174.380 174.900 0.074 0.000 0.975 36 G CA 0.352 45.495 45.100 0.071 0.000 0.644 36 G HN 0.175 8.369 8.290 0.018 0.107 0.537 37 I N 1.707 122.331 120.570 0.089 0.000 2.321 37 I HA 0.214 nan 4.170 nan 0.000 0.291 37 I C -2.011 174.146 176.117 0.067 0.000 0.998 37 I CA -3.216 58.135 61.300 0.084 0.000 1.227 37 I CB 1.142 39.206 38.000 0.107 0.000 1.368 37 I HN -0.484 7.597 8.210 0.104 0.193 0.466 38 P HA 0.053 nan 4.420 nan 0.000 0.268 38 P C -1.859 175.483 177.300 0.070 0.000 1.205 38 P CA -0.519 62.612 63.100 0.053 0.000 0.771 38 P CB 0.448 32.172 31.700 0.041 0.000 0.858 39 M N 2.005 121.650 119.600 0.075 0.000 2.472 39 M HA 0.605 nan 4.480 nan 0.000 0.331 39 M C -1.150 175.225 176.300 0.124 0.000 1.170 39 M CA -1.498 53.860 55.300 0.096 0.000 1.009 39 M CB 3.296 35.950 32.600 0.089 0.000 1.672 39 M HN 0.053 8.281 8.290 0.067 0.103 0.453 40 L N 4.602 125.921 121.223 0.159 0.000 2.473 40 L HA 0.052 nan 4.340 nan 0.000 0.265 40 L C -1.542 175.425 176.870 0.162 0.000 1.243 40 L CA -0.424 54.514 54.840 0.162 0.000 0.822 40 L CB -1.606 40.581 42.059 0.214 0.000 1.101 40 L HN 0.269 8.595 8.230 0.160 0.000 0.507 41 P HA 0.123 nan 4.420 nan 0.000 0.283 41 P C -2.051 175.003 177.300 -0.410 0.000 1.278 41 P CA -1.392 61.662 63.100 -0.077 0.000 0.834 41 P CB 1.193 32.841 31.700 -0.087 0.000 1.150 42 N N -1.243 117.044 118.700 -0.689 0.000 2.453 42 N HA -0.184 nan 4.740 nan 0.000 0.253 42 N C 1.947 177.146 175.510 -0.519 0.000 1.252 42 N CA 0.782 53.189 53.050 -1.072 0.000 0.917 42 N CB 1.483 39.579 38.487 -0.652 0.000 1.117 42 N HN 0.234 8.368 8.380 -0.411 0.000 0.442 43 T N 5.238 119.540 114.554 -0.421 0.000 2.929 43 T HA -0.226 nan 4.350 nan 0.000 0.271 43 T C 1.633 176.212 174.700 -0.201 0.000 1.085 43 T CA 3.004 64.958 62.100 -0.244 0.000 1.125 43 T CB -0.225 68.545 68.868 -0.165 0.000 0.874 43 T HN 0.406 8.353 8.240 -0.487 0.000 0.494 44 N N -0.346 118.237 118.700 -0.195 0.000 2.396 44 N HA -0.071 nan 4.740 nan 0.000 0.180 44 N C 0.414 175.844 175.510 -0.133 0.000 1.028 44 N CA 1.612 54.579 53.050 -0.139 0.000 0.893 44 N CB 0.556 38.976 38.487 -0.112 0.000 0.967 44 N HN -0.168 8.372 8.380 -0.236 -0.302 0.440 45 T N 3.433 117.892 114.554 -0.158 0.000 2.916 45 T HA -0.039 nan 4.350 nan 0.000 0.303 45 T C -0.812 173.812 174.700 -0.127 0.000 1.025 45 T CA 1.928 63.952 62.100 -0.127 0.000 1.142 45 T CB 0.342 69.136 68.868 -0.123 0.000 0.947 45 T HN -0.591 7.377 8.240 -0.200 0.152 0.544 46 N N 3.841 122.486 118.700 -0.092 0.000 2.362 46 N HA 0.428 nan 4.740 nan 0.000 0.298 46 N C -0.941 174.536 175.510 -0.055 0.000 1.048 46 N CA -2.222 50.778 53.050 -0.083 0.000 0.858 46 N CB 2.072 40.524 38.487 -0.059 0.000 1.218 46 N HN 0.088 8.424 8.380 -0.074 0.000 0.488 47 P HA 0.177 nan 4.420 nan 0.000 0.274 47 P C -0.611 176.595 177.300 -0.158 0.000 1.246 47 P CA -0.524 62.536 63.100 -0.066 0.000 0.795 47 P CB 1.069 32.768 31.700 -0.001 0.000 1.006 48 K N -2.142 118.059 120.400 -0.333 0.000 2.367 48 K HA 0.080 nan 4.320 nan 0.000 0.194 48 K C -0.459 175.696 176.600 -0.742 0.000 1.027 48 K CA 0.969 56.893 56.287 -0.605 0.000 1.075 48 K CB 1.185 33.154 32.500 -0.885 0.000 0.845 48 K HN 0.490 8.556 8.250 -0.307 0.000 0.529 49 Y N -4.038 116.274 120.300 0.021 0.000 2.665 49 Y HA 0.639 nan 4.550 nan 0.000 0.336 49 Y C -1.805 174.119 175.900 0.040 0.000 1.085 49 Y CA -1.673 56.449 58.100 0.037 0.000 1.096 49 Y CB 2.801 41.285 38.460 0.039 0.000 1.301 49 Y HN -0.807 7.324 8.280 -0.153 0.058 0.493 50 V N -1.020 119.039 119.914 0.242 0.000 2.817 50 V HA 0.483 nan 4.120 nan 0.000 0.303 50 V C -2.495 173.692 176.094 0.156 0.000 1.151 50 V CA -0.878 61.516 62.300 0.156 0.000 0.929 50 V CB 3.848 35.737 31.823 0.109 0.000 1.030 50 V HN 0.049 8.418 8.190 0.299 0.000 0.427 51 L N 8.252 129.556 121.223 0.135 0.000 2.344 51 L HA 0.856 nan 4.340 nan 0.000 0.272 51 L C -1.364 175.598 176.870 0.153 0.000 1.035 51 L CA -1.824 53.095 54.840 0.132 0.000 0.807 51 L CB 2.665 44.789 42.059 0.108 0.000 1.237 51 L HN 0.453 8.758 8.230 0.125 0.000 0.442 52 V N 2.952 122.966 119.914 0.168 0.000 2.398 52 V HA 0.225 nan 4.120 nan 0.000 0.282 52 V C -1.746 174.443 176.094 0.160 0.000 1.014 52 V CA -1.058 61.366 62.300 0.206 0.000 0.838 52 V CB 1.243 33.229 31.823 0.272 0.000 1.018 52 V HN 0.773 9.057 8.190 0.157 0.000 0.432 53 E N 8.383 128.660 120.200 0.128 0.000 2.129 53 E HA 0.372 nan 4.350 nan 0.000 0.283 53 E C -1.478 175.156 176.600 0.056 0.000 1.080 53 E CA -1.157 55.298 56.400 0.091 0.000 0.867 53 E CB 1.329 31.073 29.700 0.074 0.000 1.056 53 E HN 0.492 8.841 8.360 0.136 0.093 0.404 54 L N 7.463 128.724 121.223 0.063 0.000 2.259 54 L HA 0.274 nan 4.340 nan 0.000 0.288 54 L C -1.175 175.695 176.870 -0.000 0.000 1.051 54 L CA -1.158 53.707 54.840 0.041 0.000 0.824 54 L CB -0.229 41.892 42.059 0.102 0.000 1.206 54 L HN 0.577 8.861 8.230 0.089 0.000 0.429 55 Q N 4.292 124.060 119.800 -0.054 0.000 2.377 55 Q HA 0.254 nan 4.340 nan 0.000 0.249 55 Q C 0.155 176.103 176.000 -0.086 0.000 1.005 55 Q CA -0.801 54.963 55.803 -0.064 0.000 0.912 55 Q CB 0.263 28.956 28.738 -0.074 0.000 1.223 55 Q HN 0.448 8.664 8.270 -0.090 0.000 0.459 56 G N 3.463 112.226 108.800 -0.061 0.000 2.525 56 G HA2 0.311 nan 3.960 nan 0.000 0.287 56 G HA3 0.311 nan 3.960 nan 0.000 0.287 56 G C -1.104 173.759 174.900 -0.060 0.000 1.350 56 G CA -1.302 43.760 45.100 -0.064 0.000 1.039 56 G HN 0.498 8.759 8.290 -0.048 0.000 0.513 57 S N -0.814 114.853 115.700 -0.055 0.000 2.585 57 S HA -0.039 nan 4.470 nan 0.000 0.273 57 S C 0.223 174.800 174.600 -0.039 0.000 1.339 57 S CA 0.673 58.846 58.200 -0.046 0.000 1.028 57 S CB 0.487 63.662 63.200 -0.042 0.000 0.906 57 S HN -0.014 8.578 8.310 -0.055 -0.315 0.528 58 N N 0.852 119.533 118.700 -0.032 0.000 2.735 58 N HA -0.365 nan 4.740 nan 0.000 0.248 58 N C -0.848 174.647 175.510 -0.024 0.000 1.083 58 N CA 1.208 54.242 53.050 -0.026 0.000 0.703 58 N CB -1.496 36.977 38.487 -0.025 0.000 1.005 58 N HN 0.512 8.873 8.380 -0.031 0.000 0.550 59 K N -5.189 115.197 120.400 -0.025 0.000 3.069 59 K HA -0.365 nan 4.320 nan 0.000 0.267 59 K C -1.266 175.323 176.600 -0.018 0.000 1.082 59 K CA 1.139 57.414 56.287 -0.020 0.000 0.782 59 K CB -0.871 31.620 32.500 -0.014 0.000 1.230 59 K HN 0.383 8.597 8.250 -0.028 0.019 0.488 60 K N -0.310 120.072 120.400 -0.029 0.000 2.263 60 K HA 0.303 nan 4.320 nan 0.000 0.272 60 K C -1.198 175.379 176.600 -0.038 0.000 1.033 60 K CA -1.574 54.692 56.287 -0.035 0.000 0.884 60 K CB 0.547 33.014 32.500 -0.055 0.000 1.107 60 K HN -0.678 7.526 8.250 -0.035 0.025 0.460 61 T N 5.478 120.020 114.554 -0.020 0.000 2.893 61 T HA 0.708 nan 4.350 nan 0.000 0.291 61 T C -1.796 172.907 174.700 0.004 0.000 1.028 61 T CA -0.602 61.493 62.100 -0.008 0.000 0.995 61 T CB 2.697 71.573 68.868 0.013 0.000 1.051 61 T HN -0.100 8.138 8.240 -0.005 0.000 0.470 62 I N 2.639 123.219 120.570 0.017 0.000 2.569 62 I HA 0.394 nan 4.170 nan 0.000 0.290 62 I C -1.816 174.380 176.117 0.133 0.000 1.088 62 I CA -0.763 60.575 61.300 0.064 0.000 1.047 62 I CB 4.166 42.124 38.000 -0.069 0.000 1.237 62 I HN 0.276 8.498 8.210 0.020 0.000 0.421 63 T N 8.451 123.113 114.554 0.179 0.000 2.771 63 T HA 0.578 nan 4.350 nan 0.000 0.281 63 T C -1.281 173.555 174.700 0.225 0.000 0.982 63 T CA -0.548 61.655 62.100 0.172 0.000 0.978 63 T CB 0.724 69.672 68.868 0.134 0.000 0.930 63 T HN 0.661 8.913 8.240 0.199 0.108 0.447 64 L N 6.019 127.365 121.223 0.204 0.000 2.289 64 L HA 0.654 nan 4.340 nan 0.000 0.285 64 L C -1.728 175.242 176.870 0.166 0.000 1.049 64 L CA -1.066 53.898 54.840 0.208 0.000 0.804 64 L CB 1.753 43.920 42.059 0.180 0.000 1.195 64 L HN 0.888 9.115 8.230 0.182 0.112 0.428 65 M N 5.366 125.057 119.600 0.151 0.000 2.129 65 M HA 0.588 nan 4.480 nan 0.000 0.348 65 M C -2.028 174.362 176.300 0.149 0.000 1.116 65 M CA -0.714 54.651 55.300 0.109 0.000 1.022 65 M CB 1.657 34.270 32.600 0.021 0.000 1.599 65 M HN 0.701 9.094 8.290 0.172 0.000 0.449 66 L N 5.136 126.465 121.223 0.177 0.000 2.365 66 L HA 0.679 nan 4.340 nan 0.000 0.273 66 L C -2.055 174.989 176.870 0.291 0.000 1.000 66 L CA -1.199 53.766 54.840 0.208 0.000 0.819 66 L CB 2.414 44.567 42.059 0.156 0.000 1.284 66 L HN 0.712 9.046 8.230 0.174 0.000 0.418 67 R N 2.149 122.836 120.500 0.311 0.000 2.316 67 R HA 0.119 nan 4.340 nan 0.000 0.314 67 R C 0.681 177.084 176.300 0.171 0.000 1.069 67 R CA 0.310 56.593 56.100 0.304 0.000 0.959 67 R CB 0.806 31.265 30.300 0.265 0.000 0.987 67 R HN 0.387 8.832 8.270 0.293 0.000 0.446 68 R N 8.465 129.011 120.500 0.076 0.000 2.096 68 R HA -0.374 nan 4.340 nan 0.000 0.235 68 R C 1.454 177.796 176.300 0.069 0.000 1.127 68 R CA 3.098 59.228 56.100 0.051 0.000 0.968 68 R CB -0.354 29.939 30.300 -0.012 0.000 0.861 68 R HN 0.605 8.883 8.270 0.014 0.000 0.440 69 N N -2.085 116.631 118.700 0.026 0.000 2.094 69 N HA -0.283 nan 4.740 nan 0.000 0.191 69 N C -0.240 175.371 175.510 0.168 0.000 1.023 69 N CA 3.008 56.079 53.050 0.036 0.000 0.857 69 N CB 0.460 38.919 38.487 -0.048 0.000 1.013 69 N HN 0.349 8.716 8.380 -0.022 0.000 0.426 70 N N -4.508 114.332 118.700 0.233 0.000 2.143 70 N HA 0.057 nan 4.740 nan 0.000 0.229 70 N C -0.126 175.701 175.510 0.528 0.000 1.294 70 N CA -1.245 52.073 53.050 0.447 0.000 0.883 70 N CB 0.969 39.641 38.487 0.308 0.000 1.148 70 N HN -0.789 7.704 8.380 0.188 0.000 0.511 71 L N -3.437 117.973 121.223 0.310 0.000 4.429 71 L HA -0.542 nan 4.340 nan 0.000 0.422 71 L C -1.177 175.796 176.870 0.171 0.000 1.149 71 L CA 1.467 56.404 54.840 0.162 0.000 0.972 71 L CB -1.942 40.096 42.059 -0.034 0.000 2.059 71 L HN -0.021 8.362 8.230 0.255 0.000 0.870 72 Y N -2.054 118.288 120.300 0.069 0.000 2.336 72 Y HA -0.158 nan 4.550 nan 0.000 0.331 72 Y C 0.228 176.189 175.900 0.102 0.000 1.211 72 Y CA 0.208 58.342 58.100 0.056 0.000 1.346 72 Y CB 1.490 39.987 38.460 0.061 0.000 1.271 72 Y HN -0.815 8.000 8.280 0.541 -0.211 0.538 73 V N 4.242 124.275 119.914 0.198 0.000 2.389 73 V HA -0.001 nan 4.120 nan 0.000 0.264 73 V C -0.441 175.911 176.094 0.430 0.000 1.049 73 V CA 0.080 62.537 62.300 0.262 0.000 0.932 73 V CB -0.764 31.195 31.823 0.226 0.000 1.011 73 V HN 0.421 8.643 8.190 0.055 0.000 0.475 74 M N 6.756 126.562 119.600 0.345 0.000 2.447 74 M HA 0.087 nan 4.480 nan 0.000 0.264 74 M C -0.299 176.184 176.300 0.306 0.000 1.095 74 M CA 2.163 57.672 55.300 0.349 0.000 1.125 74 M CB 1.210 33.920 32.600 0.183 0.000 1.389 74 M HN 0.607 9.054 8.290 0.261 0.000 0.459 75 G N -6.492 102.415 108.800 0.180 0.000 2.321 75 G HA2 0.300 nan 3.960 nan 0.000 0.296 75 G HA3 0.300 nan 3.960 nan 0.000 0.296 75 G C -3.087 171.911 174.900 0.163 0.000 1.287 75 G CA 0.437 45.550 45.100 0.021 0.000 0.846 75 G HN -0.846 7.542 8.290 0.210 0.028 0.508 76 Y N -4.772 115.532 120.300 0.006 0.000 2.689 76 Y HA 0.956 nan 4.550 nan 0.000 0.333 76 Y C -3.086 172.916 175.900 0.169 0.000 1.190 76 Y CA -2.707 55.431 58.100 0.065 0.000 1.063 76 Y CB 3.151 41.643 38.460 0.055 0.000 1.294 76 Y HN 0.077 8.245 8.280 -0.188 0.000 0.466 77 S N -1.666 114.169 115.700 0.225 0.000 2.627 77 S HA 0.722 nan 4.470 nan 0.000 0.283 77 S C -1.849 172.897 174.600 0.243 0.000 1.127 77 S CA -1.798 56.519 58.200 0.194 0.000 0.863 77 S CB 3.406 66.696 63.200 0.149 0.000 1.121 77 S HN 0.591 8.999 8.310 0.334 0.102 0.479 78 D N -2.920 117.612 120.400 0.220 0.000 2.859 78 D HA 0.402 nan 4.640 nan 0.000 0.223 78 D C -2.901 173.511 176.300 0.187 0.000 1.218 78 D CA -1.839 52.275 54.000 0.191 0.000 0.850 78 D CB 1.849 42.768 40.800 0.198 0.000 1.656 78 D HN 0.194 8.685 8.370 0.202 0.000 0.484 79 P HA 0.141 nan 4.420 nan 0.000 0.266 79 P C -1.851 175.585 177.300 0.227 0.000 1.215 79 P CA 0.379 63.567 63.100 0.147 0.000 0.763 79 P CB -0.093 31.659 31.700 0.087 0.000 0.806 80 F N 6.269 126.238 119.950 0.032 0.000 2.546 80 F HA 0.192 nan 4.527 nan 0.000 0.320 80 F C -1.358 174.449 175.800 0.012 0.000 1.076 80 F CA -2.036 55.979 58.000 0.026 0.000 0.928 80 F CB 3.688 42.700 39.000 0.019 0.000 1.189 80 F HN 0.497 8.842 8.300 0.259 0.110 0.465 81 E N 2.373 122.075 120.200 -0.831 0.000 3.401 81 E HA -0.556 nan 4.350 nan 0.000 0.352 81 E C 0.014 176.467 176.600 -0.244 0.000 1.523 81 E CA 1.930 57.964 56.400 -0.610 0.000 1.794 81 E CB -0.480 28.854 29.700 -0.610 0.000 1.792 81 E HN 0.334 7.946 8.360 -1.247 0.000 0.471 82 T N -2.411 112.047 114.554 -0.160 0.000 2.558 82 T HA -0.196 nan 4.350 nan 0.000 0.247 82 T C 0.315 174.990 174.700 -0.043 0.000 1.146 82 T CA 2.411 64.462 62.100 -0.083 0.000 1.289 82 T CB -0.192 68.640 68.868 -0.059 0.000 0.905 82 T HN 0.203 8.343 8.240 -0.167 0.000 0.397 83 N N 0.694 119.383 118.700 -0.018 0.000 2.541 83 N HA 0.108 nan 4.740 nan 0.000 0.297 83 N C -1.393 174.137 175.510 0.033 0.000 1.503 83 N CA -0.314 52.740 53.050 0.008 0.000 0.919 83 N CB 0.707 39.197 38.487 0.006 0.000 1.305 83 N HN 0.030 8.398 8.380 -0.019 0.000 0.501 84 K N 0.093 120.524 120.400 0.051 0.000 2.098 84 K HA 0.241 nan 4.320 nan 0.000 0.258 84 K C -1.677 175.006 176.600 0.139 0.000 0.973 84 K CA -1.182 55.168 56.287 0.103 0.000 0.898 84 K CB 2.636 35.229 32.500 0.156 0.000 1.057 84 K HN -0.346 7.854 8.250 0.028 0.066 0.447 85 c N 3.076 121.755 118.600 0.132 0.000 2.291 85 c HA 0.439 nan 4.570 nan 0.000 0.322 85 c C -1.232 172.934 174.090 0.125 0.000 1.205 85 c CA -2.110 54.298 56.329 0.131 0.000 1.495 85 c CB -0.176 42.398 42.510 0.108 0.000 2.127 85 c HN 0.338 8.641 8.230 0.120 0.000 0.452 86 R N 10.211 130.752 120.500 0.067 0.000 2.202 86 R HA 0.538 nan 4.340 nan 0.000 0.334 86 R C -1.655 174.512 176.300 -0.222 0.000 1.036 86 R CA -1.030 54.961 56.100 -0.182 0.000 0.878 86 R CB 1.845 31.923 30.300 -0.370 0.000 1.067 86 R HN 0.314 8.661 8.270 0.128 0.000 0.457 87 Y N 4.510 124.607 120.300 -0.338 0.000 2.361 87 Y HA 0.685 nan 4.550 nan 0.000 0.332 87 Y C -1.794 173.781 175.900 -0.541 0.000 1.101 87 Y CA -2.993 54.926 58.100 -0.303 0.000 1.137 87 Y CB 1.872 40.224 38.460 -0.180 0.000 1.207 87 Y HN 0.841 8.779 8.280 -0.570 0.000 0.463 88 H N 1.491 120.325 119.070 -0.393 0.000 2.800 88 H HA 0.344 nan 4.556 nan 0.000 0.322 88 H C -1.466 173.662 175.328 -0.332 0.000 0.979 88 H CA -1.606 54.144 56.048 -0.497 0.000 1.277 88 H CB 2.017 31.239 29.762 -0.898 0.000 1.484 88 H HN 0.648 8.872 8.280 -0.094 0.000 0.512 89 I N 1.678 122.195 120.570 -0.089 0.000 2.428 89 I HA 0.260 nan 4.170 nan 0.000 0.296 89 I C -0.732 175.359 176.117 -0.043 0.000 0.985 89 I CA -1.285 59.998 61.300 -0.028 0.000 1.260 89 I CB 1.562 39.590 38.000 0.047 0.000 1.389 89 I HN 0.548 8.693 8.210 -0.109 0.000 0.484 90 F N 5.230 125.186 119.950 0.010 0.000 2.484 90 F HA -0.108 nan 4.527 nan 0.000 0.360 90 F C 1.061 176.852 175.800 -0.015 0.000 1.101 90 F CA 0.691 58.684 58.000 -0.013 0.000 1.251 90 F CB 0.139 39.164 39.000 0.041 0.000 1.132 90 F HN 0.224 8.622 8.300 0.163 0.000 0.570 91 N N 4.446 123.290 118.700 0.240 0.000 2.258 91 N HA -0.376 nan 4.740 nan 0.000 0.187 91 N C -0.018 175.561 175.510 0.116 0.000 1.012 91 N CA 3.022 56.150 53.050 0.129 0.000 0.870 91 N CB 0.368 38.927 38.487 0.121 0.000 0.977 91 N HN -0.051 8.504 8.380 0.291 0.000 0.434 92 D N -4.439 116.038 120.400 0.128 0.000 2.328 92 D HA -0.067 nan 4.640 nan 0.000 0.226 92 D C -0.061 176.286 176.300 0.078 0.000 1.066 92 D CA -0.697 53.347 54.000 0.073 0.000 0.861 92 D CB -0.674 40.139 40.800 0.021 0.000 0.912 92 D HN 0.066 8.503 8.370 0.174 0.037 0.521 93 I N 1.961 122.597 120.570 0.110 0.000 2.365 93 I HA 0.162 nan 4.170 nan 0.000 0.291 93 I C -0.817 175.338 176.117 0.063 0.000 1.004 93 I CA -0.807 60.549 61.300 0.094 0.000 1.311 93 I CB -0.319 37.751 38.000 0.116 0.000 1.401 93 I HN -0.201 7.918 8.210 0.136 0.173 0.491 94 S N 5.754 121.483 115.700 0.048 0.000 2.599 94 S HA 0.262 nan 4.470 nan 0.000 0.294 94 S C -0.361 174.257 174.600 0.031 0.000 1.094 94 S CA -1.087 57.134 58.200 0.036 0.000 0.931 94 S CB 2.792 66.009 63.200 0.028 0.000 1.093 94 S HN 0.393 8.732 8.310 0.049 0.000 0.488 95 G N 1.337 110.151 108.800 0.024 0.000 2.574 95 G HA2 -0.390 nan 3.960 nan 0.000 0.286 95 G HA3 -0.390 nan 3.960 nan 0.000 0.286 95 G C 1.126 176.037 174.900 0.020 0.000 1.212 95 G CA 0.793 45.905 45.100 0.020 0.000 0.979 95 G HN 0.319 8.622 8.290 0.023 0.000 0.557 96 T N -1.388 113.179 114.554 0.022 0.000 2.881 96 T HA -0.287 nan 4.350 nan 0.000 0.270 96 T C 1.871 176.592 174.700 0.034 0.000 1.068 96 T CA 2.820 64.935 62.100 0.024 0.000 1.131 96 T CB -0.337 68.548 68.868 0.028 0.000 0.871 96 T HN 0.091 8.344 8.240 0.022 0.000 0.479 97 E N 1.222 121.453 120.200 0.052 0.000 2.204 97 E HA -0.354 nan 4.350 nan 0.000 0.195 97 E C 2.243 178.849 176.600 0.010 0.000 0.990 97 E CA 2.997 59.438 56.400 0.069 0.000 0.821 97 E CB -0.392 29.368 29.700 0.099 0.000 0.750 97 E HN -0.368 7.995 8.360 0.049 0.027 0.477 98 R N -2.287 118.219 120.500 0.010 0.000 2.115 98 R HA -0.268 nan 4.340 nan 0.000 0.230 98 R C 2.489 178.761 176.300 -0.047 0.000 1.111 98 R CA 3.190 59.287 56.100 -0.004 0.000 0.976 98 R CB -0.123 30.186 30.300 0.015 0.000 0.870 98 R HN -0.506 7.646 8.270 0.021 0.132 0.445 99 Q N -0.494 119.279 119.800 -0.046 0.000 2.137 99 Q HA -0.172 nan 4.340 nan 0.000 0.198 99 Q C 1.828 177.761 176.000 -0.112 0.000 0.960 99 Q CA 2.717 58.473 55.803 -0.079 0.000 0.847 99 Q CB -0.746 27.965 28.738 -0.046 0.000 0.915 99 Q HN -0.578 7.578 8.270 -0.021 0.102 0.448 100 D N 0.581 120.930 120.400 -0.086 0.000 2.123 100 D HA -0.278 nan 4.640 nan 0.000 0.196 100 D C 2.691 178.832 176.300 -0.265 0.000 0.992 100 D CA 3.561 57.482 54.000 -0.131 0.000 0.833 100 D CB -0.288 40.470 40.800 -0.070 0.000 0.954 100 D HN -0.090 8.176 8.370 -0.044 0.078 0.455 101 V N -0.724 119.040 119.914 -0.251 0.000 2.358 101 V HA -0.337 nan 4.120 nan 0.000 0.246 101 V C 1.878 177.818 176.094 -0.256 0.000 1.047 101 V CA 3.942 66.098 62.300 -0.240 0.000 1.035 101 V CB -0.525 31.221 31.823 -0.128 0.000 0.658 101 V HN -0.258 7.813 8.190 -0.181 0.010 0.452 102 E N -0.724 119.270 120.200 -0.342 0.000 2.017 102 E HA -0.382 nan 4.350 nan 0.000 0.193 102 E C 1.964 178.265 176.600 -0.498 0.000 0.997 102 E CA 3.466 59.446 56.400 -0.700 0.000 0.804 102 E CB 0.110 29.378 29.700 -0.721 0.000 0.757 102 E HN -0.542 7.661 8.360 -0.260 0.000 0.448 103 T N -5.454 108.918 114.554 -0.303 0.000 2.995 103 T HA -0.021 nan 4.350 nan 0.000 0.269 103 T C 1.824 176.443 174.700 -0.135 0.000 1.091 103 T CA 2.746 64.731 62.100 -0.191 0.000 1.128 103 T CB -0.446 68.348 68.868 -0.124 0.000 0.891 103 T HN 0.060 8.140 8.240 -0.267 0.000 0.492 104 T N 2.111 116.576 114.554 -0.149 0.000 2.894 104 T HA -0.017 nan 4.350 nan 0.000 0.258 104 T C 1.090 175.746 174.700 -0.073 0.000 1.043 104 T CA 2.335 64.375 62.100 -0.100 0.000 1.141 104 T CB -0.038 68.739 68.868 -0.152 0.000 0.873 104 T HN -0.186 7.900 8.240 -0.197 0.035 0.449 105 L N -0.360 120.805 121.223 -0.097 0.000 2.044 105 L HA -0.140 nan 4.340 nan 0.000 0.205 105 L C 0.415 177.274 176.870 -0.019 0.000 1.075 105 L CA 2.510 57.330 54.840 -0.034 0.000 0.747 105 L CB 0.902 42.954 42.059 -0.013 0.000 0.903 105 L HN -0.572 7.568 8.230 -0.150 0.000 0.435 106 c N 0.368 118.927 118.600 -0.069 0.000 2.566 106 c HA 0.488 nan 4.570 nan 0.000 0.300 106 c C -1.914 172.139 174.090 -0.061 0.000 1.147 106 c CA -2.896 53.411 56.329 -0.036 0.000 1.644 106 c CB -1.549 40.962 42.510 0.001 0.000 1.691 106 c HN -0.380 7.761 8.230 -0.149 0.000 0.440 107 P HA -0.223 nan 4.420 nan 0.000 0.218 107 P C -0.524 176.762 177.300 -0.022 0.000 1.146 107 P CA 1.237 64.319 63.100 -0.030 0.000 0.813 107 P CB 0.185 31.880 31.700 -0.009 0.000 0.778 108 N N -2.437 116.257 118.700 -0.009 0.000 2.482 108 N HA 0.044 nan 4.740 nan 0.000 0.242 108 N C 0.092 175.601 175.510 -0.001 0.000 1.100 108 N CA -1.466 51.584 53.050 -0.000 0.000 0.946 108 N CB 0.336 38.830 38.487 0.013 0.000 1.227 108 N HN -0.527 7.812 8.380 -0.003 0.039 0.508 109 A N 7.146 129.960 122.820 -0.011 0.000 2.024 109 A HA -0.236 nan 4.320 nan 0.000 0.220 109 A C 0.715 178.305 177.584 0.010 0.000 1.164 109 A CA 2.448 54.479 52.037 -0.010 0.000 0.643 109 A CB -0.354 18.636 19.000 -0.016 0.000 0.806 109 A HN 0.488 8.630 8.150 -0.014 0.000 0.451 110 N N -3.328 115.379 118.700 0.013 0.000 2.300 110 N HA -0.151 nan 4.740 nan 0.000 0.179 110 N C 0.644 176.171 175.510 0.028 0.000 1.016 110 N CA 1.871 54.932 53.050 0.018 0.000 0.876 110 N CB 0.242 38.737 38.487 0.013 0.000 0.979 110 N HN 0.115 8.459 8.380 0.008 0.041 0.432 111 S N -2.369 113.353 115.700 0.036 0.000 2.559 111 S HA 0.149 nan 4.470 nan 0.000 0.226 111 S C -0.808 173.837 174.600 0.076 0.000 1.000 111 S CA -0.005 58.224 58.200 0.048 0.000 0.948 111 S CB 1.115 64.340 63.200 0.042 0.000 0.870 111 S HN -0.513 7.816 8.310 0.031 0.000 0.497 112 R N 0.693 121.248 120.500 0.091 0.000 2.298 112 R HA 0.263 nan 4.340 nan 0.000 0.310 112 R C -1.421 174.985 176.300 0.177 0.000 1.068 112 R CA -0.589 55.610 56.100 0.164 0.000 0.957 112 R CB 0.781 31.192 30.300 0.186 0.000 1.003 112 R HN -0.678 7.634 8.270 0.070 0.000 0.454 113 V N 5.793 125.754 119.914 0.078 0.000 2.769 113 V HA 0.408 nan 4.120 nan 0.000 0.312 113 V C -1.591 174.155 176.094 -0.580 0.000 1.058 113 V CA -1.601 60.625 62.300 -0.124 0.000 0.952 113 V CB 3.550 35.329 31.823 -0.072 0.000 1.019 113 V HN 0.586 8.715 8.190 0.086 0.112 0.445 114 S N 2.069 117.344 115.700 -0.708 0.000 2.501 114 S HA 0.774 nan 4.470 nan 0.000 0.301 114 S C -1.103 173.046 174.600 -0.752 0.000 1.096 114 S CA -0.968 56.564 58.200 -1.113 0.000 1.063 114 S CB 0.889 63.593 63.200 -0.826 0.000 1.042 114 S HN 0.118 8.175 8.310 -0.421 0.000 0.494 115 K N 5.917 125.820 120.400 -0.828 0.000 2.832 115 K HA 0.135 nan 4.320 nan 0.000 0.243 115 K C -1.859 174.462 176.600 -0.466 0.000 1.117 115 K CA -0.131 55.788 56.287 -0.613 0.000 1.068 115 K CB 1.954 34.034 32.500 -0.699 0.000 1.286 115 K HN 0.622 8.269 8.250 -1.005 0.000 0.553 116 N N 2.112 120.622 118.700 -0.318 0.000 2.374 116 N HA -0.085 nan 4.740 nan 0.000 0.241 116 N C 0.094 175.499 175.510 -0.176 0.000 1.262 116 N CA 1.558 54.483 53.050 -0.207 0.000 0.880 116 N CB 0.906 39.308 38.487 -0.141 0.000 1.105 116 N HN 0.019 8.215 8.380 -0.307 0.000 0.438 117 I N 1.767 122.210 120.570 -0.212 0.000 2.291 117 I HA -0.006 nan 4.170 nan 0.000 0.292 117 I C -0.228 175.662 176.117 -0.378 0.000 1.064 117 I CA -0.485 60.578 61.300 -0.395 0.000 1.269 117 I CB -0.105 37.554 38.000 -0.568 0.000 1.418 117 I HN 0.288 8.386 8.210 -0.186 0.000 0.485 118 N N 9.534 128.051 118.700 -0.305 0.000 2.683 118 N HA -0.037 nan 4.740 nan 0.000 0.256 118 N C -1.909 173.705 175.510 0.172 0.000 1.270 118 N CA 0.553 53.580 53.050 -0.039 0.000 0.954 118 N CB -0.798 37.728 38.487 0.064 0.000 1.289 118 N HN 0.555 8.771 8.380 -0.273 0.000 0.508 119 F N -5.962 114.096 119.950 0.180 0.000 2.744 119 F HA 0.187 nan 4.527 nan 0.000 0.311 119 F C -2.700 173.245 175.800 0.241 0.000 1.144 119 F CA -2.019 56.086 58.000 0.175 0.000 0.938 119 F CB 1.622 40.717 39.000 0.159 0.000 1.292 119 F HN -0.507 7.496 8.300 -0.308 0.112 0.444 120 D N -1.308 119.300 120.400 0.347 0.000 2.411 120 D HA 0.099 nan 4.640 nan 0.000 0.251 120 D C -0.786 175.453 176.300 -0.101 0.000 1.201 120 D CA -0.510 53.553 54.000 0.105 0.000 0.996 120 D CB 1.231 42.056 40.800 0.041 0.000 1.101 120 D HN -0.027 8.543 8.370 0.333 0.000 0.504 121 S N -3.458 111.863 115.700 -0.631 0.000 2.631 121 S HA -0.053 nan 4.470 nan 0.000 0.217 121 S C 0.057 174.406 174.600 -0.418 0.000 0.958 121 S CA 0.508 58.165 58.200 -0.906 0.000 0.920 121 S CB 0.628 62.980 63.200 -1.414 0.000 0.776 121 S HN -0.188 8.075 8.310 -0.532 -0.272 0.517 122 R N 1.619 122.000 120.500 -0.198 0.000 2.590 122 R HA -0.097 nan 4.340 nan 0.000 0.274 122 R C 1.017 177.270 176.300 -0.079 0.000 1.061 122 R CA 0.181 56.210 56.100 -0.119 0.000 1.081 122 R CB 0.486 30.784 30.300 -0.004 0.000 0.984 122 R HN -0.812 7.543 8.270 -0.136 -0.167 0.448 123 Y N 3.277 123.571 120.300 -0.010 0.000 2.207 123 Y HA -0.250 nan 4.550 nan 0.000 0.287 123 Y C -0.057 175.839 175.900 -0.008 0.000 1.156 123 Y CA 5.122 63.215 58.100 -0.012 0.000 1.182 123 Y CB -2.545 35.907 38.460 -0.012 0.000 0.979 123 Y HN 0.649 8.910 8.280 -0.032 0.000 0.521 124 P HA -0.087 nan 4.420 nan 0.000 0.219 124 P C 1.482 178.812 177.300 0.050 0.000 1.150 124 P CA 3.512 66.663 63.100 0.085 0.000 0.814 124 P CB -0.475 31.267 31.700 0.069 0.000 0.787 125 T N 1.352 115.934 114.554 0.047 0.000 2.770 125 T HA -0.181 nan 4.350 nan 0.000 0.263 125 T C 2.128 176.805 174.700 -0.038 0.000 1.039 125 T CA 4.871 66.983 62.100 0.020 0.000 1.142 125 T CB -0.409 68.499 68.868 0.067 0.000 0.868 125 T HN -0.776 7.397 8.240 0.058 0.102 0.435 126 L N 0.549 121.779 121.223 0.012 0.000 2.046 126 L HA -0.482 nan 4.340 nan 0.000 0.208 126 L C 2.007 178.864 176.870 -0.023 0.000 1.077 126 L CA 3.610 58.447 54.840 -0.005 0.000 0.747 126 L CB -0.564 41.559 42.059 0.107 0.000 0.896 126 L HN 0.044 8.306 8.230 0.053 0.000 0.432 127 E N -1.527 118.689 120.200 0.026 0.000 2.110 127 E HA -0.397 nan 4.350 nan 0.000 0.193 127 E C 2.575 179.158 176.600 -0.027 0.000 0.988 127 E CA 3.266 59.670 56.400 0.006 0.000 0.804 127 E CB -0.448 29.264 29.700 0.020 0.000 0.745 127 E HN 0.226 8.626 8.360 0.067 0.000 0.458 128 S N -0.495 115.183 115.700 -0.037 0.000 2.368 128 S HA -0.220 nan 4.470 nan 0.000 0.225 128 S C 2.539 177.088 174.600 -0.086 0.000 1.030 128 S CA 3.232 61.403 58.200 -0.048 0.000 0.999 128 S CB -0.295 62.882 63.200 -0.039 0.000 0.844 128 S HN -0.464 7.734 8.310 -0.024 0.098 0.459 129 K N 0.555 120.858 120.400 -0.163 0.000 2.097 129 K HA -0.191 nan 4.320 nan 0.000 0.205 129 K C 1.562 178.084 176.600 -0.129 0.000 1.050 129 K CA 1.853 58.002 56.287 -0.231 0.000 0.938 129 K CB -0.257 31.907 32.500 -0.560 0.000 0.718 129 K HN -0.041 8.025 8.250 -0.180 0.076 0.442 130 A N -3.993 118.771 122.820 -0.092 0.000 2.168 130 A HA -0.020 nan 4.320 nan 0.000 0.215 130 A C -0.030 177.536 177.584 -0.030 0.000 1.152 130 A CA 0.605 52.617 52.037 -0.042 0.000 0.716 130 A CB 0.399 19.384 19.000 -0.026 0.000 0.794 130 A HN -0.154 7.859 8.150 -0.100 0.077 0.465 131 G N -3.396 105.382 108.800 -0.036 0.000 2.160 131 G HA2 -0.270 nan 3.960 nan 0.000 0.244 131 G HA3 -0.270 nan 3.960 nan 0.000 0.244 131 G C -0.204 174.685 174.900 -0.019 0.000 1.022 131 G CA 0.223 45.309 45.100 -0.024 0.000 0.741 131 G HN -0.674 7.395 8.290 -0.049 0.191 0.508 132 V N -7.221 112.680 119.914 -0.021 0.000 3.019 132 V HA 0.643 nan 4.120 nan 0.000 0.317 132 V C -1.346 174.738 176.094 -0.017 0.000 1.094 132 V CA -2.827 59.462 62.300 -0.019 0.000 1.000 132 V CB 2.263 34.072 31.823 -0.024 0.000 1.060 132 V HN -0.437 7.738 8.190 -0.025 0.000 0.443 133 K N -0.440 119.950 120.400 -0.016 0.000 2.314 133 K HA 0.045 nan 4.320 nan 0.000 0.198 133 K C 0.092 176.683 176.600 -0.016 0.000 1.045 133 K CA 1.255 57.535 56.287 -0.013 0.000 0.988 133 K CB 0.993 33.486 32.500 -0.011 0.000 0.783 133 K HN 0.245 8.695 8.250 -0.017 -0.210 0.484 134 S N -2.908 112.776 115.700 -0.026 0.000 2.537 134 S HA 0.336 nan 4.470 nan 0.000 0.271 134 S C -0.764 173.803 174.600 -0.055 0.000 1.148 134 S CA -1.545 56.631 58.200 -0.040 0.000 0.868 134 S CB 1.164 64.339 63.200 -0.042 0.000 1.115 134 S HN -0.465 8.003 8.310 -0.026 -0.174 0.461 135 R N 5.021 125.471 120.500 -0.083 0.000 2.357 135 R HA -0.132 nan 4.340 nan 0.000 0.202 135 R C 1.376 177.611 176.300 -0.108 0.000 1.047 135 R CA 2.506 58.546 56.100 -0.100 0.000 1.034 135 R CB -0.418 29.790 30.300 -0.154 0.000 0.875 135 R HN 0.328 8.768 8.270 -0.100 -0.229 0.473 136 S N 0.555 116.200 115.700 -0.091 0.000 2.423 136 S HA -0.266 nan 4.470 nan 0.000 0.231 136 S C 1.113 175.673 174.600 -0.067 0.000 1.014 136 S CA 2.516 60.670 58.200 -0.076 0.000 0.965 136 S CB -0.410 62.759 63.200 -0.051 0.000 0.785 136 S HN -0.428 7.748 8.310 -0.084 0.083 0.495 137 Q N -0.993 118.772 119.800 -0.058 0.000 2.378 137 Q HA -0.045 nan 4.340 nan 0.000 0.205 137 Q C 0.010 175.974 176.000 -0.061 0.000 0.954 137 Q CA 0.565 56.339 55.803 -0.049 0.000 0.901 137 Q CB 0.546 29.262 28.738 -0.037 0.000 0.981 137 Q HN -0.543 7.556 8.270 -0.057 0.136 0.483 138 V N 0.198 120.065 119.914 -0.078 0.000 2.334 138 V HA 0.021 nan 4.120 nan 0.000 0.267 138 V C -0.879 175.130 176.094 -0.142 0.000 1.040 138 V CA -0.817 61.430 62.300 -0.090 0.000 0.866 138 V CB -0.774 31.004 31.823 -0.075 0.000 1.019 138 V HN -0.720 7.232 8.190 -0.082 0.189 0.468 139 Q N 5.764 125.478 119.800 -0.144 0.000 2.364 139 Q HA -0.038 nan 4.340 nan 0.000 0.267 139 Q C -0.893 174.931 176.000 -0.294 0.000 0.999 139 Q CA 0.508 56.178 55.803 -0.222 0.000 0.886 139 Q CB 0.868 29.519 28.738 -0.145 0.000 1.243 139 Q HN 0.103 8.310 8.270 -0.105 0.000 0.415 140 L N 0.749 121.644 121.223 -0.547 0.000 2.365 140 L HA 0.743 nan 4.340 nan 0.000 0.267 140 L C -1.261 175.362 176.870 -0.411 0.000 1.033 140 L CA -1.120 53.396 54.840 -0.540 0.000 0.802 140 L CB 2.371 43.957 42.059 -0.788 0.000 1.267 140 L HN 0.635 8.391 8.230 -0.790 0.000 0.457 141 G N -4.122 104.566 108.800 -0.186 0.000 2.368 141 G HA2 -0.008 nan 3.960 nan 0.000 0.303 141 G HA3 -0.008 nan 3.960 nan 0.000 0.303 141 G C -0.181 174.644 174.900 -0.125 0.000 1.590 141 G CA -0.076 44.984 45.100 -0.067 0.000 0.938 141 G HN -0.555 7.633 8.290 -0.170 0.000 0.675 142 I N 1.976 122.407 120.570 -0.232 0.000 2.179 142 I HA -0.461 nan 4.170 nan 0.000 0.242 142 I C 1.304 177.337 176.117 -0.141 0.000 1.088 142 I CA 2.637 63.784 61.300 -0.256 0.000 1.357 142 I CB -0.472 37.205 38.000 -0.539 0.000 1.051 142 I HN 0.807 8.839 8.210 -0.297 0.000 0.409 143 Q N -0.867 118.853 119.800 -0.132 0.000 2.224 143 Q HA -0.290 nan 4.340 nan 0.000 0.203 143 Q C 2.586 178.550 176.000 -0.060 0.000 0.970 143 Q CA 3.120 58.874 55.803 -0.083 0.000 0.865 143 Q CB -1.647 27.049 28.738 -0.070 0.000 0.922 143 Q HN 0.430 8.605 8.270 -0.159 0.000 0.445 144 I N 0.685 121.217 120.570 -0.063 0.000 2.202 144 I HA -0.308 nan 4.170 nan 0.000 0.242 144 I C 1.813 177.915 176.117 -0.025 0.000 1.091 144 I CA 3.032 64.302 61.300 -0.050 0.000 1.368 144 I CB -0.385 37.572 38.000 -0.071 0.000 1.058 144 I HN -0.860 7.194 8.210 -0.080 0.109 0.410 145 L N -0.095 121.116 121.223 -0.020 0.000 2.017 145 L HA -0.458 nan 4.340 nan 0.000 0.208 145 L C 1.396 178.292 176.870 0.043 0.000 1.073 145 L CA 3.410 58.272 54.840 0.036 0.000 0.745 145 L CB -0.633 41.453 42.059 0.045 0.000 0.894 145 L HN -0.052 8.151 8.230 -0.046 0.000 0.432 146 D N -1.930 118.469 120.400 -0.001 0.000 2.116 146 D HA -0.396 nan 4.640 nan 0.000 0.193 146 D C 2.480 178.758 176.300 -0.036 0.000 0.998 146 D CA 3.484 57.470 54.000 -0.023 0.000 0.836 146 D CB -0.237 40.536 40.800 -0.043 0.000 0.951 146 D HN -0.043 8.316 8.370 -0.019 0.000 0.449 147 S N -1.468 114.212 115.700 -0.034 0.000 2.382 147 S HA -0.260 nan 4.470 nan 0.000 0.228 147 S C 2.822 177.390 174.600 -0.052 0.000 1.027 147 S CA 3.388 61.564 58.200 -0.041 0.000 0.991 147 S CB -0.213 62.967 63.200 -0.033 0.000 0.823 147 S HN -0.090 8.024 8.310 -0.031 0.177 0.469 148 N N 2.192 120.877 118.700 -0.026 0.000 2.300 148 N HA -0.190 nan 4.740 nan 0.000 0.179 148 N C 2.138 177.520 175.510 -0.213 0.000 1.016 148 N CA 2.946 55.975 53.050 -0.034 0.000 0.876 148 N CB 0.217 38.790 38.487 0.144 0.000 0.979 148 N HN -0.239 8.031 8.380 0.004 0.113 0.432 149 I N -0.030 120.428 120.570 -0.186 0.000 2.252 149 I HA -0.450 nan 4.170 nan 0.000 0.245 149 I C 1.426 177.373 176.117 -0.283 0.000 1.102 149 I CA 3.927 65.021 61.300 -0.343 0.000 1.385 149 I CB -0.195 37.712 38.000 -0.156 0.000 1.064 149 I HN 0.093 8.176 8.210 -0.062 0.090 0.414 150 G N -2.219 106.480 108.800 -0.169 0.000 2.471 150 G HA2 -0.262 nan 3.960 nan 0.000 0.219 150 G HA3 -0.262 nan 3.960 nan 0.000 0.219 150 G C 0.150 174.974 174.900 -0.127 0.000 1.125 150 G CA 1.516 46.543 45.100 -0.122 0.000 0.775 150 G HN -0.298 7.914 8.290 -0.131 0.000 0.548 151 K N -2.018 118.282 120.400 -0.167 0.000 2.418 151 K HA 0.005 nan 4.320 nan 0.000 0.195 151 K C 0.308 176.756 176.600 -0.253 0.000 1.035 151 K CA 1.362 57.559 56.287 -0.149 0.000 1.003 151 K CB 0.316 32.742 32.500 -0.123 0.000 0.793 151 K HN -0.701 7.296 8.250 -0.187 0.140 0.494 152 I N -3.391 116.928 120.570 -0.418 0.000 3.366 152 I HA 0.030 nan 4.170 nan 0.000 0.267 152 I C 0.262 176.204 176.117 -0.292 0.000 1.149 152 I CA 0.684 61.593 61.300 -0.652 0.000 1.436 152 I CB 1.827 39.192 38.000 -1.057 0.000 1.379 152 I HN -0.697 7.113 8.210 -0.400 0.161 0.460 153 S N 0.146 115.699 115.700 -0.245 0.000 2.629 153 S HA -0.363 nan 4.470 nan 0.000 0.302 153 S C 0.782 175.419 174.600 0.061 0.000 1.244 153 S CA 2.223 60.384 58.200 -0.065 0.000 1.098 153 S CB -0.175 62.972 63.200 -0.088 0.000 0.858 153 S HN 0.100 8.196 8.310 -0.356 0.000 0.502 154 G N 6.273 115.199 108.800 0.210 0.000 2.189 154 G HA2 -0.464 nan 3.960 nan 0.000 0.267 154 G HA3 -0.464 nan 3.960 nan 0.000 0.267 154 G C -1.231 173.888 174.900 0.366 0.000 0.975 154 G CA 0.664 45.953 45.100 0.315 0.000 0.644 154 G HN 0.369 9.171 8.290 0.240 -0.368 0.537 155 V N -2.107 117.997 119.914 0.317 0.000 2.461 155 V HA 0.313 nan 4.120 nan 0.000 0.275 155 V C 0.648 177.016 176.094 0.457 0.000 1.047 155 V CA -1.238 61.255 62.300 0.322 0.000 0.955 155 V CB 0.485 32.441 31.823 0.221 0.000 0.988 155 V HN -0.463 7.681 8.190 0.235 0.187 0.471 156 M N 5.546 125.391 119.600 0.408 0.000 2.605 156 M HA -0.300 nan 4.480 nan 0.000 0.269 156 M C 0.218 176.568 176.300 0.084 0.000 1.064 156 M CA 3.453 58.947 55.300 0.325 0.000 1.078 156 M CB -0.433 32.299 32.600 0.221 0.000 1.234 156 M HN 0.601 9.081 8.290 0.317 0.000 0.483 157 S N -0.224 115.511 115.700 0.058 0.000 2.537 157 S HA 0.323 nan 4.470 nan 0.000 0.301 157 S C -1.457 173.175 174.600 0.053 0.000 1.092 157 S CA -0.472 57.664 58.200 -0.108 0.000 1.048 157 S CB 0.967 64.128 63.200 -0.065 0.000 1.053 157 S HN -0.202 8.176 8.310 0.112 0.000 0.501 158 F N -2.471 117.505 119.950 0.043 0.000 2.650 158 F HA 0.184 nan 4.527 nan 0.000 0.310 158 F C -0.839 174.999 175.800 0.064 0.000 1.112 158 F CA -1.301 56.727 58.000 0.047 0.000 0.986 158 F CB 1.250 40.274 39.000 0.041 0.000 1.285 158 F HN -0.499 7.432 8.300 -0.615 0.000 0.440 159 T N 4.326 119.038 114.554 0.263 0.000 2.906 159 T HA -0.107 nan 4.350 nan 0.000 0.320 159 T C 0.849 175.715 174.700 0.276 0.000 1.088 159 T CA 0.545 62.759 62.100 0.189 0.000 1.120 159 T CB 0.546 69.493 68.868 0.132 0.000 1.000 159 T HN 0.548 8.935 8.240 0.245 0.000 0.550 160 E N 4.181 124.513 120.200 0.219 0.000 2.204 160 E HA -0.303 nan 4.350 nan 0.000 0.195 160 E C 2.261 178.959 176.600 0.163 0.000 0.990 160 E CA 2.922 59.495 56.400 0.289 0.000 0.821 160 E CB 0.046 29.869 29.700 0.206 0.000 0.750 160 E HN 0.319 8.771 8.360 0.153 0.000 0.477 161 K N -0.629 119.829 120.400 0.096 0.000 2.001 161 K HA -0.173 nan 4.320 nan 0.000 0.208 161 K C 2.015 178.668 176.600 0.089 0.000 1.048 161 K CA 3.750 60.066 56.287 0.048 0.000 0.932 161 K CB -0.285 32.236 32.500 0.036 0.000 0.715 161 K HN 0.099 8.385 8.250 0.100 0.024 0.437 162 T N 1.340 115.970 114.554 0.127 0.000 2.684 162 T HA -0.273 nan 4.350 nan 0.000 0.267 162 T C 2.013 176.788 174.700 0.125 0.000 1.036 162 T CA 4.313 66.478 62.100 0.108 0.000 1.148 162 T CB -0.777 68.165 68.868 0.123 0.000 0.863 162 T HN -0.053 8.273 8.240 0.142 0.000 0.436 163 E N 1.224 121.574 120.200 0.250 0.000 2.072 163 E HA -0.359 nan 4.350 nan 0.000 0.191 163 E C 1.752 178.554 176.600 0.337 0.000 0.985 163 E CA 2.943 59.529 56.400 0.311 0.000 0.801 163 E CB -0.094 29.972 29.700 0.610 0.000 0.750 163 E HN -0.260 8.304 8.360 0.339 0.000 0.452 164 A N -0.668 122.321 122.820 0.281 0.000 1.933 164 A HA -0.267 nan 4.320 nan 0.000 0.218 164 A C 2.305 179.951 177.584 0.103 0.000 1.175 164 A CA 3.227 55.365 52.037 0.168 0.000 0.628 164 A CB -0.908 18.052 19.000 -0.066 0.000 0.814 164 A HN 0.160 8.268 8.150 0.240 0.185 0.444 165 E N -0.831 119.417 120.200 0.080 0.000 2.077 165 E HA -0.363 nan 4.350 nan 0.000 0.193 165 E C 2.211 178.837 176.600 0.043 0.000 0.989 165 E CA 2.728 59.155 56.400 0.043 0.000 0.800 165 E CB -0.110 29.610 29.700 0.034 0.000 0.746 165 E HN -0.185 8.229 8.360 0.090 0.000 0.452 166 F N 1.758 121.670 119.950 -0.063 0.000 2.075 166 F HA -0.301 nan 4.527 nan 0.000 0.297 166 F C 1.157 176.905 175.800 -0.087 0.000 1.113 166 F CA 3.104 61.031 58.000 -0.122 0.000 1.218 166 F CB 0.198 39.054 39.000 -0.241 0.000 0.984 166 F HN -0.596 7.821 8.300 0.195 0.000 0.472 167 L N -1.408 119.612 121.223 -0.340 0.000 2.079 167 L HA -0.359 nan 4.340 nan 0.000 0.210 167 L C 2.583 179.349 176.870 -0.174 0.000 1.081 167 L CA 2.744 57.388 54.840 -0.328 0.000 0.752 167 L CB -1.622 40.505 42.059 0.114 0.000 0.896 167 L HN 0.030 8.269 8.230 0.016 0.000 0.433 168 L N -1.458 119.732 121.223 -0.055 0.000 1.994 168 L HA -0.447 nan 4.340 nan 0.000 0.208 168 L C 2.261 179.104 176.870 -0.045 0.000 1.071 168 L CA 3.721 58.574 54.840 0.022 0.000 0.745 168 L CB -0.475 41.605 42.059 0.035 0.000 0.892 168 L HN 0.035 8.235 8.230 -0.027 0.014 0.431 169 V N -1.539 118.304 119.914 -0.117 0.000 2.358 169 V HA -0.471 nan 4.120 nan 0.000 0.246 169 V C 1.849 177.857 176.094 -0.144 0.000 1.047 169 V CA 4.187 66.413 62.300 -0.123 0.000 1.035 169 V CB -1.174 30.588 31.823 -0.102 0.000 0.658 169 V HN -0.311 7.806 8.190 -0.121 0.000 0.452 170 A N -0.483 122.149 122.820 -0.312 0.000 1.873 170 A HA -0.302 nan 4.320 nan 0.000 0.215 170 A C 1.898 179.391 177.584 -0.152 0.000 1.186 170 A CA 3.439 55.290 52.037 -0.310 0.000 0.616 170 A CB -0.633 17.906 19.000 -0.768 0.000 0.823 170 A HN 0.320 8.193 8.150 -0.462 0.000 0.442 171 I N -1.896 118.583 120.570 -0.152 0.000 2.264 171 I HA -0.642 nan 4.170 nan 0.000 0.248 171 I C 2.127 178.241 176.117 -0.005 0.000 1.111 171 I CA 4.097 65.355 61.300 -0.070 0.000 1.382 171 I CB -0.129 37.820 38.000 -0.085 0.000 1.060 171 I HN -0.085 7.995 8.210 -0.217 0.000 0.418 172 Q N -1.292 118.528 119.800 0.034 0.000 2.083 172 Q HA -0.292 nan 4.340 nan 0.000 0.198 172 Q C 2.817 178.867 176.000 0.083 0.000 0.969 172 Q CA 3.131 58.974 55.803 0.068 0.000 0.838 172 Q CB 0.177 28.939 28.738 0.040 0.000 0.900 172 Q HN -0.566 7.700 8.270 0.011 0.010 0.436 173 M N -2.551 117.099 119.600 0.083 0.000 2.562 173 M HA -0.248 nan 4.480 nan 0.000 0.257 173 M C 1.253 177.699 176.300 0.242 0.000 1.099 173 M CA 2.982 58.394 55.300 0.187 0.000 1.099 173 M CB 0.158 32.850 32.600 0.154 0.000 1.427 173 M HN -0.154 8.156 8.290 0.034 0.000 0.489 174 V N -1.418 118.577 119.914 0.134 0.000 2.939 174 V HA -0.021 nan 4.120 nan 0.000 0.228 174 V C 1.475 177.555 176.094 -0.024 0.000 1.162 174 V CA 2.995 65.365 62.300 0.118 0.000 1.222 174 V CB 0.346 32.267 31.823 0.164 0.000 1.053 174 V HN -0.091 8.093 8.190 0.077 0.052 0.504 175 S N 0.711 116.383 115.700 -0.047 0.000 2.345 175 S HA -0.228 nan 4.470 nan 0.000 0.220 175 S C 1.879 176.368 174.600 -0.185 0.000 1.031 175 S CA 4.029 62.146 58.200 -0.138 0.000 0.996 175 S CB -0.252 62.846 63.200 -0.170 0.000 0.882 175 S HN -0.274 8.022 8.310 -0.024 0.000 0.445 176 E N 0.677 120.824 120.200 -0.087 0.000 2.110 176 E HA -0.303 nan 4.350 nan 0.000 0.193 176 E C 2.304 178.935 176.600 0.052 0.000 0.988 176 E CA 2.695 59.092 56.400 -0.006 0.000 0.804 176 E CB -0.531 29.240 29.700 0.118 0.000 0.745 176 E HN -0.295 8.042 8.360 -0.038 0.000 0.458 177 A N -1.285 121.565 122.820 0.050 0.000 1.930 177 A HA -0.171 nan 4.320 nan 0.000 0.217 177 A C 1.928 179.472 177.584 -0.067 0.000 1.175 177 A CA 2.821 54.899 52.037 0.068 0.000 0.627 177 A CB -0.990 18.096 19.000 0.145 0.000 0.815 177 A HN -0.388 7.790 8.150 0.048 0.000 0.443 178 A N -1.806 120.908 122.820 -0.177 0.000 1.930 178 A HA -0.252 nan 4.320 nan 0.000 0.217 178 A C 2.601 180.047 177.584 -0.231 0.000 1.175 178 A CA 2.783 54.676 52.037 -0.239 0.000 0.627 178 A CB -0.718 18.119 19.000 -0.273 0.000 0.815 178 A HN -0.408 7.641 8.150 -0.167 0.000 0.443 179 R N -2.263 118.025 120.500 -0.353 0.000 2.090 179 R HA -0.173 nan 4.340 nan 0.000 0.228 179 R C 0.685 176.619 176.300 -0.611 0.000 1.110 179 R CA 3.140 58.873 56.100 -0.611 0.000 0.973 179 R CB 0.817 30.365 30.300 -1.253 0.000 0.869 179 R HN -0.425 7.639 8.270 -0.342 0.000 0.440 180 F N -3.246 116.692 119.950 -0.020 0.000 2.449 180 F HA 0.313 nan 4.527 nan 0.000 0.342 180 F C -0.329 175.526 175.800 0.092 0.000 1.127 180 F CA -2.009 56.040 58.000 0.081 0.000 0.975 180 F CB 1.135 40.211 39.000 0.127 0.000 1.146 180 F HN -0.020 8.234 8.300 -0.078 0.000 0.444 181 K N 5.191 125.763 120.400 0.287 0.000 2.097 181 K HA -0.370 nan 4.320 nan 0.000 0.206 181 K C 1.794 178.521 176.600 0.212 0.000 1.049 181 K CA 2.763 59.165 56.287 0.191 0.000 0.933 181 K CB -0.368 32.232 32.500 0.166 0.000 0.717 181 K HN 0.263 8.697 8.250 0.306 0.000 0.442 182 Y N 0.311 120.718 120.300 0.177 0.000 2.128 182 Y HA -0.393 nan 4.550 nan 0.000 0.284 182 Y C 1.922 177.892 175.900 0.117 0.000 1.154 182 Y CA 3.801 61.972 58.100 0.118 0.000 1.149 182 Y CB -0.126 38.390 38.460 0.092 0.000 0.976 182 Y HN -0.769 7.777 8.280 0.460 0.010 0.505 183 I N -3.158 117.560 120.570 0.247 0.000 2.394 183 I HA -0.559 nan 4.170 nan 0.000 0.251 183 I C 1.817 178.019 176.117 0.142 0.000 1.136 183 I CA 3.287 64.695 61.300 0.180 0.000 1.425 183 I CB -0.536 37.634 38.000 0.284 0.000 1.079 183 I HN -0.197 8.266 8.210 0.422 0.000 0.425 184 E N 0.940 121.235 120.200 0.158 0.000 2.047 184 E HA -0.410 nan 4.350 nan 0.000 0.191 184 E C 2.280 178.968 176.600 0.146 0.000 0.987 184 E CA 3.689 60.217 56.400 0.213 0.000 0.799 184 E CB -0.192 29.581 29.700 0.122 0.000 0.752 184 E HN -0.301 8.061 8.360 0.169 0.099 0.449 185 N N -0.146 118.561 118.700 0.011 0.000 2.223 185 N HA -0.265 nan 4.740 nan 0.000 0.185 185 N C 2.638 178.040 175.510 -0.179 0.000 1.016 185 N CA 2.801 55.805 53.050 -0.076 0.000 0.863 185 N CB -0.642 37.775 38.487 -0.116 0.000 0.983 185 N HN 0.055 8.440 8.380 0.009 0.000 0.429 186 Q N -0.307 119.334 119.800 -0.265 0.000 2.084 186 Q HA -0.195 nan 4.340 nan 0.000 0.202 186 Q C 2.505 178.246 176.000 -0.432 0.000 0.978 186 Q CA 2.842 58.427 55.803 -0.363 0.000 0.844 186 Q CB -0.211 28.367 28.738 -0.266 0.000 0.898 186 Q HN -0.192 7.816 8.270 -0.250 0.112 0.426 187 V N -0.130 119.709 119.914 -0.124 0.000 2.307 187 V HA -0.333 nan 4.120 nan 0.000 0.245 187 V C 2.194 178.271 176.094 -0.029 0.000 1.045 187 V CA 3.972 66.244 62.300 -0.047 0.000 1.024 187 V CB -0.616 31.245 31.823 0.064 0.000 0.651 187 V HN -0.468 7.646 8.190 0.012 0.083 0.449 188 K N -2.414 118.011 120.400 0.041 0.000 2.097 188 K HA -0.213 nan 4.320 nan 0.000 0.206 188 K C 2.964 179.556 176.600 -0.014 0.000 1.049 188 K CA 3.019 59.347 56.287 0.067 0.000 0.933 188 K CB -0.239 32.274 32.500 0.022 0.000 0.717 188 K HN -0.141 8.139 8.250 0.049 0.000 0.442 189 T N 0.169 114.647 114.554 -0.127 0.000 2.867 189 T HA -0.102 nan 4.350 nan 0.000 0.268 189 T C 1.019 175.620 174.700 -0.164 0.000 1.057 189 T CA 3.369 65.379 62.100 -0.150 0.000 1.136 189 T CB -0.316 68.431 68.868 -0.202 0.000 0.874 189 T HN -0.091 8.046 8.240 -0.173 0.000 0.466 190 N N -1.102 117.431 118.700 -0.278 0.000 2.328 190 N HA 0.287 nan 4.740 nan 0.000 0.247 190 N C -0.176 175.286 175.510 -0.080 0.000 1.165 190 N CA -0.230 52.666 53.050 -0.256 0.000 0.873 190 N CB 0.612 38.722 38.487 -0.628 0.000 1.125 190 N HN -0.504 7.539 8.380 -0.368 0.116 0.513 191 F N 2.170 122.032 119.950 -0.147 0.000 2.184 191 F HA -0.421 nan 4.527 nan 0.000 0.301 191 F C -0.608 175.172 175.800 -0.034 0.000 1.076 191 F CA 4.392 62.339 58.000 -0.089 0.000 1.295 191 F CB 0.343 39.295 39.000 -0.080 0.000 1.026 191 F HN -0.830 7.374 8.300 0.127 0.173 0.494 192 N N -3.443 115.300 118.700 0.072 0.000 2.251 192 N HA 0.027 nan 4.740 nan 0.000 0.217 192 N C -1.178 174.328 175.510 -0.007 0.000 1.124 192 N CA -0.140 52.923 53.050 0.022 0.000 0.843 192 N CB 0.192 38.724 38.487 0.077 0.000 1.024 192 N HN 0.158 8.577 8.380 0.109 0.026 0.501 193 R N -2.909 117.587 120.500 -0.007 0.000 2.733 193 R HA 0.215 nan 4.340 nan 0.000 0.272 193 R C -2.194 174.158 176.300 0.087 0.000 1.029 193 R CA -1.484 54.631 56.100 0.024 0.000 0.888 193 R CB 1.500 31.820 30.300 0.034 0.000 1.251 193 R HN -0.342 7.842 8.270 -0.016 0.077 0.464 194 A N -0.781 122.086 122.820 0.078 0.000 2.316 194 A HA 0.444 nan 4.320 nan 0.000 0.284 194 A C -1.653 176.051 177.584 0.200 0.000 1.115 194 A CA -0.350 51.739 52.037 0.086 0.000 0.812 194 A CB 0.760 19.760 19.000 0.000 0.000 1.064 194 A HN 0.239 8.415 8.150 0.043 0.000 0.489 195 F N -0.996 118.926 119.950 -0.048 0.000 2.631 195 F HA 0.355 nan 4.527 nan 0.000 0.308 195 F C -2.598 173.182 175.800 -0.033 0.000 1.097 195 F CA -1.617 56.360 58.000 -0.037 0.000 0.952 195 F CB 2.567 41.544 39.000 -0.038 0.000 1.307 195 F HN 0.554 8.755 8.300 -0.166 0.000 0.450 196 N N 1.540 120.268 118.700 0.047 0.000 2.455 196 N HA 0.314 nan 4.740 nan 0.000 0.280 196 N C -2.272 173.255 175.510 0.029 0.000 1.055 196 N CA -2.324 50.692 53.050 -0.057 0.000 0.961 196 N CB 0.404 38.887 38.487 -0.007 0.000 1.121 196 N HN 0.276 8.758 8.380 0.169 0.000 0.476 197 P HA -0.026 nan 4.420 nan 0.000 0.267 197 P C -1.815 175.526 177.300 0.068 0.000 1.209 197 P CA 0.114 63.236 63.100 0.036 0.000 0.763 197 P CB 0.469 32.130 31.700 -0.065 0.000 0.816 198 N N 4.945 123.725 118.700 0.133 0.000 2.381 198 N HA 0.078 nan 4.740 nan 0.000 0.254 198 N C -0.643 174.906 175.510 0.064 0.000 1.264 198 N CA -1.964 51.145 53.050 0.098 0.000 0.942 198 N CB -0.891 37.672 38.487 0.125 0.000 1.190 198 N HN -0.125 8.376 8.380 0.201 0.000 0.495 199 P HA -0.331 nan 4.420 nan 0.000 0.218 199 P C 1.138 178.444 177.300 0.009 0.000 1.146 199 P CA 3.159 66.268 63.100 0.015 0.000 0.813 199 P CB 0.147 31.855 31.700 0.014 0.000 0.778 200 K N -1.530 118.880 120.400 0.017 0.000 2.076 200 K HA -0.158 nan 4.320 nan 0.000 0.204 200 K C 2.182 178.753 176.600 -0.049 0.000 1.051 200 K CA 3.152 59.408 56.287 -0.051 0.000 0.949 200 K CB 0.129 32.505 32.500 -0.207 0.000 0.726 200 K HN -0.420 7.986 8.250 0.048 -0.128 0.443 201 V N -1.490 118.489 119.914 0.108 0.000 2.295 201 V HA -0.339 nan 4.120 nan 0.000 0.246 201 V C 1.588 177.670 176.094 -0.020 0.000 1.049 201 V CA 3.616 65.988 62.300 0.120 0.000 1.024 201 V CB -0.984 30.964 31.823 0.209 0.000 0.648 201 V HN -0.156 8.451 8.190 0.179 -0.310 0.447 202 L N -1.160 120.042 121.223 -0.035 0.000 2.046 202 L HA -0.470 nan 4.340 nan 0.000 0.208 202 L C 2.175 178.998 176.870 -0.079 0.000 1.077 202 L CA 3.310 58.093 54.840 -0.094 0.000 0.747 202 L CB -1.098 40.899 42.059 -0.103 0.000 0.896 202 L HN -0.284 7.944 8.230 -0.002 0.000 0.432 203 N N -0.908 117.755 118.700 -0.062 0.000 2.188 203 N HA -0.260 nan 4.740 nan 0.000 0.184 203 N C 2.229 177.689 175.510 -0.083 0.000 1.018 203 N CA 3.129 56.149 53.050 -0.050 0.000 0.858 203 N CB 0.050 38.519 38.487 -0.029 0.000 0.989 203 N HN -0.525 7.825 8.380 -0.050 0.000 0.426 204 L N -0.511 120.597 121.223 -0.192 0.000 2.046 204 L HA -0.345 nan 4.340 nan 0.000 0.208 204 L C 1.651 178.362 176.870 -0.266 0.000 1.077 204 L CA 2.963 57.531 54.840 -0.453 0.000 0.747 204 L CB -0.363 41.187 42.059 -0.848 0.000 0.896 204 L HN 0.038 8.151 8.230 -0.174 0.013 0.432 205 Q N -2.354 117.408 119.800 -0.064 0.000 2.050 205 Q HA -0.353 nan 4.340 nan 0.000 0.202 205 Q C 3.160 179.319 176.000 0.264 0.000 0.980 205 Q CA 3.205 59.129 55.803 0.201 0.000 0.840 205 Q CB -0.112 28.688 28.738 0.103 0.000 0.898 205 Q HN -0.287 7.822 8.270 -0.118 0.090 0.424 206 E N -1.448 118.840 120.200 0.147 0.000 2.347 206 E HA -0.195 nan 4.350 nan 0.000 0.196 206 E C 1.697 178.403 176.600 0.175 0.000 1.008 206 E CA 2.530 59.026 56.400 0.161 0.000 0.852 206 E CB 0.099 29.847 29.700 0.081 0.000 0.783 206 E HN -0.134 8.260 8.360 0.056 0.000 0.505 207 T N -5.231 109.430 114.554 0.177 0.000 3.129 207 T HA 0.389 nan 4.350 nan 0.000 0.267 207 T C 0.582 175.449 174.700 0.277 0.000 1.018 207 T CA -1.518 60.676 62.100 0.157 0.000 0.903 207 T CB -1.036 67.859 68.868 0.046 0.000 1.067 207 T HN -0.198 7.987 8.240 0.157 0.150 0.549 208 W N 3.341 124.789 121.300 0.247 0.000 2.321 208 W HA -0.417 nan 4.660 nan 0.000 0.306 208 W C 0.914 177.530 176.519 0.162 0.000 1.217 208 W CA 4.800 62.344 57.345 0.332 0.000 1.257 208 W CB -0.306 29.366 29.460 0.353 0.000 1.145 208 W HN -0.688 7.840 8.180 0.580 0.000 0.509 209 G N -3.867 104.978 108.800 0.075 0.000 2.418 209 G HA2 -0.426 nan 3.960 nan 0.000 0.217 209 G HA3 -0.426 nan 3.960 nan 0.000 0.217 209 G C 0.965 175.780 174.900 -0.141 0.000 1.158 209 G CA 1.916 46.918 45.100 -0.164 0.000 0.771 209 G HN 0.479 8.947 8.290 0.297 0.000 0.545 210 K N 1.637 122.015 120.400 -0.037 0.000 2.057 210 K HA -0.314 nan 4.320 nan 0.000 0.206 210 K C 2.432 178.999 176.600 -0.054 0.000 1.050 210 K CA 3.112 59.374 56.287 -0.042 0.000 0.935 210 K CB -0.250 32.241 32.500 -0.015 0.000 0.715 210 K HN -0.397 7.871 8.250 0.030 0.000 0.439 211 I N 0.101 120.657 120.570 -0.023 0.000 2.179 211 I HA -0.583 nan 4.170 nan 0.000 0.242 211 I C 1.830 177.916 176.117 -0.052 0.000 1.088 211 I CA 4.076 65.371 61.300 -0.008 0.000 1.357 211 I CB -0.361 37.709 38.000 0.118 0.000 1.051 211 I HN 0.352 8.577 8.210 0.024 0.000 0.409 212 S N -0.140 115.463 115.700 -0.162 0.000 2.370 212 S HA -0.339 nan 4.470 nan 0.000 0.226 212 S C 2.651 177.174 174.600 -0.128 0.000 1.033 212 S CA 4.242 62.310 58.200 -0.220 0.000 1.011 212 S CB -0.520 62.373 63.200 -0.513 0.000 0.852 212 S HN 0.051 8.229 8.310 -0.220 0.000 0.457 213 T N 4.357 118.827 114.554 -0.140 0.000 2.701 213 T HA -0.229 nan 4.350 nan 0.000 0.263 213 T C 1.484 176.180 174.700 -0.006 0.000 1.040 213 T CA 4.495 66.539 62.100 -0.092 0.000 1.147 213 T CB -0.401 68.403 68.868 -0.108 0.000 0.865 213 T HN -0.382 7.758 8.240 -0.168 0.000 0.426 214 A N 1.804 124.608 122.820 -0.026 0.000 1.892 214 A HA -0.328 nan 4.320 nan 0.000 0.218 214 A C 1.914 179.506 177.584 0.013 0.000 1.188 214 A CA 3.225 55.253 52.037 -0.016 0.000 0.631 214 A CB -0.827 18.145 19.000 -0.046 0.000 0.822 214 A HN -0.020 8.100 8.150 -0.050 0.000 0.447 215 I N -3.853 116.732 120.570 0.025 0.000 2.315 215 I HA -0.503 nan 4.170 nan 0.000 0.248 215 I C 2.589 178.814 176.117 0.179 0.000 1.117 215 I CA 3.807 65.151 61.300 0.073 0.000 1.404 215 I CB -0.088 37.957 38.000 0.076 0.000 1.071 215 I HN -0.072 8.142 8.210 0.006 0.000 0.419 216 H N 0.487 119.576 119.070 0.032 0.000 2.421 216 H HA -0.273 nan 4.556 nan 0.000 0.298 216 H C 1.147 176.482 175.328 0.013 0.000 1.087 216 H CA 3.474 59.522 56.048 -0.001 0.000 1.330 216 H CB 0.491 30.197 29.762 -0.093 0.000 1.388 216 H HN -0.388 7.913 8.280 0.154 0.072 0.526 217 D N -2.583 117.887 120.400 0.116 0.000 2.349 217 D HA 0.011 nan 4.640 nan 0.000 0.214 217 D C -0.769 175.561 176.300 0.051 0.000 1.063 217 D CA 0.053 54.094 54.000 0.069 0.000 0.847 217 D CB 0.307 41.156 40.800 0.082 0.000 0.933 217 D HN -0.179 8.159 8.370 0.139 0.115 0.513 218 A N -0.623 122.253 122.820 0.094 0.000 2.483 218 A HA -0.067 nan 4.320 nan 0.000 0.238 218 A C -0.235 177.441 177.584 0.153 0.000 1.070 218 A CA 0.533 52.621 52.037 0.084 0.000 0.770 218 A CB 0.542 19.538 19.000 -0.006 0.000 1.008 218 A HN -0.633 7.412 8.150 0.122 0.178 0.497 219 K N 3.549 124.000 120.400 0.086 0.000 2.394 219 K HA 0.264 nan 4.320 nan 0.000 0.260 219 K C -0.160 176.496 176.600 0.094 0.000 0.967 219 K CA -2.159 54.183 56.287 0.092 0.000 0.855 219 K CB 0.570 33.092 32.500 0.036 0.000 1.101 219 K HN 0.183 8.453 8.250 0.034 0.000 0.433 220 N N 4.843 123.645 118.700 0.170 0.000 2.735 220 N HA -0.399 nan 4.740 nan 0.000 0.248 220 N C -0.223 175.317 175.510 0.051 0.000 1.083 220 N CA 1.089 54.220 53.050 0.135 0.000 0.703 220 N CB -1.685 36.839 38.487 0.062 0.000 1.005 220 N HN 0.546 9.063 8.380 0.227 0.000 0.550 221 G N -7.630 101.134 108.800 -0.061 0.000 2.176 221 G HA2 -0.384 nan 3.960 nan 0.000 0.253 221 G HA3 -0.384 nan 3.960 nan 0.000 0.253 221 G C -1.084 173.683 174.900 -0.221 0.000 0.979 221 G CA 0.129 45.026 45.100 -0.338 0.000 0.641 221 G HN -0.090 8.250 8.290 0.109 0.016 0.530 222 V N 2.175 122.023 119.914 -0.109 0.000 2.383 222 V HA 0.303 nan 4.120 nan 0.000 0.275 222 V C -0.336 175.716 176.094 -0.069 0.000 1.036 222 V CA -1.060 61.195 62.300 -0.075 0.000 0.889 222 V CB -0.009 31.793 31.823 -0.036 0.000 0.985 222 V HN -0.435 7.518 8.190 -0.055 0.204 0.459 223 L N 8.900 130.076 121.223 -0.079 0.000 2.485 223 L HA 0.031 nan 4.340 nan 0.000 0.275 223 L C -0.224 176.621 176.870 -0.041 0.000 1.207 223 L CA -1.242 53.559 54.840 -0.065 0.000 0.855 223 L CB -1.398 40.614 42.059 -0.079 0.000 1.114 223 L HN -0.234 7.944 8.230 -0.087 0.000 0.485 224 P HA -0.178 nan 4.420 nan 0.000 0.217 224 P C -1.416 175.869 177.300 -0.025 0.000 1.151 224 P CA 1.965 65.054 63.100 -0.019 0.000 0.849 224 P CB 0.256 31.948 31.700 -0.014 0.000 0.787 225 K N -3.903 116.476 120.400 -0.035 0.000 2.575 225 K HA 0.235 nan 4.320 nan 0.000 0.279 225 K C -2.805 173.765 176.600 -0.051 0.000 0.969 225 K CA -2.787 53.478 56.287 -0.037 0.000 0.868 225 K CB 0.234 32.715 32.500 -0.031 0.000 1.457 225 K HN -0.805 7.408 8.250 -0.040 0.013 0.426 226 P HA -0.085 nan 4.420 nan 0.000 0.261 226 P C -1.315 175.934 177.300 -0.085 0.000 1.173 226 P CA 0.153 63.213 63.100 -0.066 0.000 0.760 226 P CB 0.270 31.940 31.700 -0.049 0.000 0.783 227 L N 5.591 126.738 121.223 -0.126 0.000 2.287 227 L HA 0.370 nan 4.340 nan 0.000 0.287 227 L C -1.802 174.944 176.870 -0.206 0.000 1.022 227 L CA -1.307 53.438 54.840 -0.158 0.000 0.814 227 L CB 2.548 44.495 42.059 -0.187 0.000 1.217 227 L HN 0.566 8.713 8.230 -0.139 0.000 0.420 228 E N 6.454 126.562 120.200 -0.153 0.000 2.001 228 E HA 0.376 nan 4.350 nan 0.000 0.279 228 E C -0.585 175.917 176.600 -0.163 0.000 1.045 228 E CA -0.072 56.245 56.400 -0.140 0.000 0.833 228 E CB -0.361 29.297 29.700 -0.070 0.000 1.077 228 E HN 0.268 8.558 8.360 -0.116 0.000 0.397 229 L N 2.623 123.690 121.223 -0.260 0.000 2.391 229 L HA 0.448 nan 4.340 nan 0.000 0.266 229 L C -1.556 175.332 176.870 0.029 0.000 1.035 229 L CA -1.864 52.839 54.840 -0.229 0.000 0.877 229 L CB 3.635 45.314 42.059 -0.634 0.000 1.504 229 L HN 0.354 8.280 8.230 -0.351 0.094 0.503 230 V N -3.816 116.209 119.914 0.185 0.000 2.808 230 V HA 0.460 nan 4.120 nan 0.000 0.308 230 V C -2.158 174.110 176.094 0.289 0.000 1.099 230 V CA -2.700 59.742 62.300 0.236 0.000 0.920 230 V CB 3.138 35.015 31.823 0.090 0.000 1.014 230 V HN -0.027 8.250 8.190 0.145 0.000 0.425 231 D N 2.962 123.448 120.400 0.144 0.000 2.433 231 D HA 0.180 nan 4.640 nan 0.000 0.255 231 D C 1.471 177.726 176.300 -0.075 0.000 1.226 231 D CA -1.562 52.372 54.000 -0.109 0.000 1.015 231 D CB 1.202 41.819 40.800 -0.304 0.000 1.091 231 D HN 0.053 8.508 8.370 0.142 0.000 0.527 232 A N -1.685 121.071 122.820 -0.107 0.000 2.032 232 A HA -0.193 nan 4.320 nan 0.000 0.221 232 A C 1.059 178.644 177.584 0.001 0.000 1.165 232 A CA 2.777 54.811 52.037 -0.005 0.000 0.645 232 A CB -0.565 18.470 19.000 0.057 0.000 0.807 232 A HN 0.360 8.395 8.150 -0.193 0.000 0.453 233 S N -3.053 112.633 115.700 -0.024 0.000 2.461 233 S HA -0.101 nan 4.470 nan 0.000 0.228 233 S C 1.159 175.757 174.600 -0.003 0.000 1.005 233 S CA 0.630 58.823 58.200 -0.012 0.000 0.942 233 S CB 1.056 64.242 63.200 -0.024 0.000 0.776 233 S HN -0.555 7.863 8.310 -0.053 -0.140 0.514 234 G N 0.572 109.372 108.800 0.000 0.000 2.143 234 G HA2 -0.307 nan 3.960 nan 0.000 0.175 234 G HA3 -0.307 nan 3.960 nan 0.000 0.175 234 G C -1.526 173.384 174.900 0.018 0.000 1.004 234 G CA -0.431 44.675 45.100 0.011 0.000 0.671 234 G HN -0.384 7.908 8.290 -0.007 -0.006 0.512 235 A N 0.480 123.311 122.820 0.018 0.000 2.306 235 A HA 0.271 nan 4.320 nan 0.000 0.314 235 A C -0.990 176.638 177.584 0.073 0.000 1.164 235 A CA -1.318 50.737 52.037 0.030 0.000 0.822 235 A CB 1.622 20.629 19.000 0.012 0.000 1.130 235 A HN -0.464 7.957 8.150 0.005 -0.268 0.496 236 K N 3.367 123.811 120.400 0.073 0.000 2.518 236 K HA -0.166 nan 4.320 nan 0.000 0.276 236 K C -0.998 175.718 176.600 0.194 0.000 0.974 236 K CA 1.153 57.501 56.287 0.102 0.000 0.986 236 K CB 0.612 33.147 32.500 0.058 0.000 0.901 236 K HN 0.330 8.610 8.250 0.050 0.000 0.497 237 W N 7.394 128.671 121.300 -0.038 0.000 2.664 237 W HA 0.215 nan 4.660 nan 0.000 0.314 237 W C -2.626 173.871 176.519 -0.037 0.000 1.010 237 W CA -2.417 54.903 57.345 -0.041 0.000 1.306 237 W CB 1.382 30.806 29.460 -0.059 0.000 1.254 237 W HN 0.736 8.948 8.180 0.176 0.073 0.404 238 I N 7.935 128.555 120.570 0.082 0.000 2.363 238 I HA 0.262 nan 4.170 nan 0.000 0.292 238 I C -0.438 175.612 176.117 -0.111 0.000 1.075 238 I CA -1.892 59.368 61.300 -0.067 0.000 1.333 238 I CB -1.263 36.734 38.000 -0.004 0.000 1.415 238 I HN -0.006 8.318 8.210 0.190 0.000 0.502 239 V N 8.733 128.467 119.914 -0.300 0.000 2.509 239 V HA 0.151 nan 4.120 nan 0.000 0.284 239 V C 0.114 176.129 176.094 -0.131 0.000 1.047 239 V CA -0.701 61.458 62.300 -0.236 0.000 0.952 239 V CB 0.889 32.462 31.823 -0.417 0.000 0.988 239 V HN 0.796 8.754 8.190 -0.385 0.000 0.469 240 L N 4.147 125.329 121.223 -0.068 0.000 2.717 240 L HA 0.241 nan 4.340 nan 0.000 0.239 240 L C 0.052 176.882 176.870 -0.065 0.000 1.086 240 L CA 0.528 55.333 54.840 -0.058 0.000 0.897 240 L CB 1.302 43.342 42.059 -0.030 0.000 1.214 240 L HN -0.565 8.054 8.230 -0.034 -0.409 0.508 241 R N -3.221 117.240 120.500 -0.064 0.000 2.854 241 R HA 0.388 nan 4.340 nan 0.000 0.271 241 R C 1.458 177.691 176.300 -0.111 0.000 0.994 241 R CA -1.357 54.689 56.100 -0.090 0.000 0.945 241 R CB 2.643 32.903 30.300 -0.066 0.000 1.194 241 R HN -0.955 7.433 8.270 -0.046 -0.146 0.476 242 V N -0.999 118.799 119.914 -0.192 0.000 2.332 242 V HA -0.371 nan 4.120 nan 0.000 0.248 242 V C 0.930 176.962 176.094 -0.103 0.000 1.055 242 V CA 4.038 66.211 62.300 -0.211 0.000 1.038 242 V CB -0.688 30.849 31.823 -0.478 0.000 0.651 242 V HN 0.652 8.583 8.190 -0.248 0.110 0.450 243 D N -0.284 120.064 120.400 -0.088 0.000 2.228 243 D HA -0.244 nan 4.640 nan 0.000 0.203 243 D C 1.656 177.978 176.300 0.036 0.000 0.988 243 D CA 2.933 56.922 54.000 -0.017 0.000 0.864 243 D CB -0.482 40.310 40.800 -0.014 0.000 0.928 243 D HN 0.410 8.695 8.370 -0.127 0.008 0.469 244 E N -3.488 116.740 120.200 0.047 0.000 2.230 244 E HA -0.176 nan 4.350 nan 0.000 0.192 244 E C 0.607 177.335 176.600 0.213 0.000 0.987 244 E CA 1.660 58.142 56.400 0.136 0.000 0.841 244 E CB 0.695 30.481 29.700 0.143 0.000 0.783 244 E HN -0.548 7.657 8.360 0.006 0.158 0.481 245 I N -2.266 118.374 120.570 0.116 0.000 3.790 245 I HA 0.073 nan 4.170 nan 0.000 0.305 245 I C 0.480 176.693 176.117 0.160 0.000 1.253 245 I CA -1.003 60.379 61.300 0.137 0.000 1.355 245 I CB 1.534 39.530 38.000 -0.007 0.000 1.137 245 I HN -0.353 7.774 8.210 0.047 0.111 0.435 246 K N 1.500 121.966 120.400 0.111 0.000 2.127 246 K HA -0.259 nan 4.320 nan 0.000 0.208 246 K C -0.469 176.218 176.600 0.146 0.000 1.047 246 K CA 5.591 61.949 56.287 0.118 0.000 0.927 246 K CB -1.820 30.726 32.500 0.077 0.000 0.716 246 K HN 0.064 8.357 8.250 0.071 0.000 0.450 247 P HA -0.164 nan 4.420 nan 0.000 0.219 247 P C 0.194 177.611 177.300 0.195 0.000 1.146 247 P CA 2.131 65.319 63.100 0.146 0.000 0.808 247 P CB -0.317 31.460 31.700 0.127 0.000 0.779 248 D N -4.222 116.327 120.400 0.248 0.000 2.350 248 D HA 0.119 nan 4.640 nan 0.000 0.213 248 D C -0.791 175.773 176.300 0.440 0.000 1.031 248 D CA 0.781 54.979 54.000 0.330 0.000 0.861 248 D CB 1.156 42.128 40.800 0.287 0.000 0.926 248 D HN -0.075 8.410 8.370 0.240 0.030 0.520 249 V N -0.126 120.003 119.914 0.358 0.000 2.370 249 V HA 0.265 nan 4.120 nan 0.000 0.283 249 V C -0.989 175.208 176.094 0.171 0.000 1.023 249 V CA -1.016 61.483 62.300 0.331 0.000 0.857 249 V CB 0.392 32.397 31.823 0.303 0.000 0.985 249 V HN -0.574 7.605 8.190 0.275 0.176 0.443 250 A N 8.219 131.094 122.820 0.091 0.000 1.973 250 A HA 0.283 nan 4.320 nan 0.000 0.210 250 A C -0.662 176.939 177.584 0.029 0.000 1.200 250 A CA 1.498 53.560 52.037 0.041 0.000 0.707 250 A CB 1.549 20.549 19.000 -0.000 0.000 0.862 250 A HN 0.681 8.764 8.150 0.050 0.097 0.461 251 L N -3.131 118.103 121.223 0.019 0.000 2.422 251 L HA 0.363 nan 4.340 nan 0.000 0.264 251 L C -1.730 175.288 176.870 0.246 0.000 0.984 251 L CA -1.168 53.730 54.840 0.097 0.000 0.819 251 L CB 4.052 46.151 42.059 0.067 0.000 1.330 251 L HN -0.394 7.806 8.230 -0.049 0.000 0.410 252 L N 0.394 121.729 121.223 0.187 0.000 2.322 252 L HA 0.366 nan 4.340 nan 0.000 0.279 252 L C -1.199 175.672 176.870 0.001 0.000 1.036 252 L CA -1.526 53.355 54.840 0.067 0.000 0.807 252 L CB 1.613 43.674 42.059 0.004 0.000 1.226 252 L HN 0.402 8.715 8.230 0.138 0.000 0.433 253 N N 1.353 119.725 118.700 -0.547 0.000 2.453 253 N HA -0.095 nan 4.740 nan 0.000 0.253 253 N C -1.154 174.209 175.510 -0.245 0.000 1.252 253 N CA 0.211 52.872 53.050 -0.649 0.000 0.917 253 N CB 0.920 38.570 38.487 -1.394 0.000 1.117 253 N HN -0.223 7.587 8.380 -0.949 0.000 0.442 254 Y N 3.541 123.744 120.300 -0.162 0.000 2.620 254 Y HA -0.205 nan 4.550 nan 0.000 0.330 254 Y C -1.152 174.628 175.900 -0.201 0.000 1.186 254 Y CA 1.314 59.339 58.100 -0.126 0.000 1.467 254 Y CB 0.572 38.987 38.460 -0.076 0.000 1.262 254 Y HN -0.366 7.977 8.280 0.105 0.000 0.550 255 V N 9.096 128.358 119.914 -1.087 0.000 2.569 255 V HA 0.188 nan 4.120 nan 0.000 0.301 255 V C -1.046 174.286 176.094 -1.269 0.000 1.044 255 V CA -1.101 60.598 62.300 -1.002 0.000 0.874 255 V CB 2.401 33.709 31.823 -0.859 0.000 1.002 255 V HN -0.136 7.377 8.190 -1.127 0.000 0.424 256 G N 3.145 111.409 108.800 -0.893 0.000 2.544 256 G HA2 0.046 nan 3.960 nan 0.000 0.242 256 G HA3 0.046 nan 3.960 nan 0.000 0.242 256 G C -0.853 173.861 174.900 -0.309 0.000 1.247 256 G CA 0.172 44.980 45.100 -0.487 0.000 0.840 256 G HN 0.130 8.024 8.290 -0.661 0.000 0.578 257 G N -0.897 107.868 108.800 -0.058 0.000 2.661 257 G HA2 -0.239 nan 3.960 nan 0.000 0.685 257 G HA3 -0.239 nan 3.960 nan 0.000 0.685 257 G C -1.675 173.345 174.900 0.199 0.000 1.298 257 G CA -0.833 44.321 45.100 0.089 0.000 0.855 257 G HN -0.188 8.087 8.290 -0.024 0.000 0.560 258 S N -2.126 113.627 115.700 0.088 0.000 2.632 258 S HA 0.319 nan 4.470 nan 0.000 0.271 258 S C -0.703 173.748 174.600 -0.248 0.000 1.260 258 S CA -0.418 57.765 58.200 -0.029 0.000 1.010 258 S CB 1.286 64.459 63.200 -0.044 0.000 0.965 258 S HN 0.127 8.474 8.310 0.063 0.000 0.534 259 c N -2.287 116.108 118.600 -0.341 0.000 3.318 259 c HA 0.221 nan 4.570 nan 0.000 0.322 259 c C -1.438 172.429 174.090 -0.372 0.000 1.398 259 c CA -2.002 54.023 56.329 -0.507 0.000 1.339 259 c CB 3.626 45.660 42.510 -0.793 0.000 1.668 259 c HN -0.054 8.043 8.230 -0.220 0.000 0.462 260 Q N 1.187 120.700 119.800 -0.480 0.000 2.307 260 Q HA 0.099 nan 4.340 nan 0.000 0.261 260 Q C 1.168 176.816 176.000 -0.588 0.000 1.051 260 Q CA -0.006 55.477 55.803 -0.532 0.000 0.911 260 Q CB 1.148 29.462 28.738 -0.707 0.000 1.227 260 Q HN 0.492 8.458 8.270 -0.506 0.000 0.418 261 T N 2.377 116.734 114.554 -0.328 0.000 2.915 261 T HA -0.139 nan 4.350 nan 0.000 0.269 261 T C 0.068 174.663 174.700 -0.176 0.000 1.071 261 T CA 1.873 63.843 62.100 -0.216 0.000 1.132 261 T CB -0.052 68.743 68.868 -0.121 0.000 0.878 261 T HN 0.509 8.596 8.240 -0.255 0.000 0.479 262 T N 0.000 114.442 114.554 -0.186 0.000 3.816 262 T HA 0.000 nan 4.350 nan 0.000 0.228 262 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 262 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 262 T HN 0.000 8.068 8.240 -0.237 0.030 0.658