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 2yqz_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSALLRAAYA YDRLRAHPPE VAGQIATAXA SAVHPKGEEP VFLELGVGTG DATA SEQUENCE RIALPLIARG YRYIALDADA AXLEVFRQKI AGVDRKVQVV QADARAIPLP DATA SEQUENCE DESVHGVIVV HLWHLVPDWP KVLAEAIRVL KPGGALLEGW DQAEASPEWT DATA SEQUENCE LQERWRAFAA EEGFPVERGL HAKRLKEVEE ALRRLGLKPR TREVARWREE DATA SEQUENCE RTPREALEAL SERLYSFTQG LPEPVHARVX ERLWAWAEAE LGDLDRPFPV DATA SEQUENCE EKRFLLRVSR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 S N 1.323 117.038 115.700 0.026 0.000 2.402 3 S HA 0.050 4.518 4.470 -0.004 0.000 0.229 3 S C 2.172 176.796 174.600 0.040 0.000 1.021 3 S CA 1.168 59.390 58.200 0.035 0.000 0.974 3 S CB -0.290 62.925 63.200 0.025 0.000 0.800 3 S HN 0.725 nan 8.310 nan 0.000 0.484 4 A N 1.716 124.553 122.820 0.027 0.000 1.873 4 A HA 0.047 4.364 4.320 -0.004 0.000 0.215 4 A C 2.095 179.695 177.584 0.028 0.000 1.186 4 A CA 1.013 53.066 52.037 0.026 0.000 0.616 4 A CB -0.705 18.304 19.000 0.015 0.000 0.823 4 A HN 0.439 nan 8.150 nan 0.000 0.442 5 L N -1.123 120.111 121.223 0.020 0.000 2.083 5 L HA -0.164 4.173 4.340 -0.004 0.000 0.209 5 L C 2.554 179.437 176.870 0.022 0.000 1.083 5 L CA 0.965 55.811 54.840 0.010 0.000 0.752 5 L CB -0.474 41.584 42.059 -0.001 0.000 0.899 5 L HN 0.418 nan 8.230 nan 0.000 0.433 6 L N -0.056 121.195 121.223 0.047 0.000 2.017 6 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 6 L C 2.738 179.710 176.870 0.169 0.000 1.073 6 L CA 1.678 56.569 54.840 0.086 0.000 0.745 6 L CB -0.523 41.611 42.059 0.124 0.000 0.894 6 L HN 0.087 nan 8.230 nan 0.000 0.432 7 R N -0.780 119.811 120.500 0.151 0.000 2.105 7 R HA -0.146 4.192 4.340 -0.004 0.000 0.239 7 R C 2.186 178.570 176.300 0.140 0.000 1.135 7 R CA 1.279 57.478 56.100 0.166 0.000 0.967 7 R CB -0.643 29.708 30.300 0.085 0.000 0.861 7 R HN 0.509 nan 8.270 nan 0.000 0.442 8 A N 1.194 124.062 122.820 0.079 0.000 1.933 8 A HA -0.119 4.199 4.320 -0.004 0.000 0.218 8 A C 2.359 179.982 177.584 0.066 0.000 1.175 8 A CA 1.697 53.765 52.037 0.051 0.000 0.628 8 A CB -0.514 18.494 19.000 0.012 0.000 0.814 8 A HN 0.404 nan 8.150 nan 0.000 0.444 9 A N -1.558 121.284 122.820 0.037 0.000 1.898 9 A HA -0.044 4.274 4.320 -0.004 0.000 0.216 9 A C 2.077 179.669 177.584 0.014 0.000 1.181 9 A CA 1.490 53.519 52.037 -0.013 0.000 0.620 9 A CB -0.763 18.162 19.000 -0.124 0.000 0.819 9 A HN 0.544 nan 8.150 nan 0.000 0.442 10 Y N -0.020 120.317 120.300 0.062 0.000 2.242 10 Y HA -0.065 4.480 4.550 -0.008 0.000 0.291 10 Y C 2.870 178.790 175.900 0.032 0.000 1.137 10 Y CA 0.750 58.878 58.100 0.046 0.000 1.181 10 Y CB -0.478 37.996 38.460 0.023 0.000 0.989 10 Y HN 0.336 nan 8.280 nan 0.000 0.527 11 A N -0.853 122.074 122.820 0.179 0.000 1.902 11 A HA -0.256 4.062 4.320 -0.004 0.000 0.217 11 A C 2.069 179.670 177.584 0.029 0.000 1.181 11 A CA 1.656 53.743 52.037 0.083 0.000 0.623 11 A CB -1.324 17.709 19.000 0.055 0.000 0.818 11 A HN 0.602 nan 8.150 nan 0.000 0.443 12 Y N 0.887 121.166 120.300 -0.035 0.000 2.145 12 Y HA -0.228 4.318 4.550 -0.006 0.000 0.286 12 Y C 1.987 177.865 175.900 -0.037 0.000 1.145 12 Y CA 2.145 60.206 58.100 -0.066 0.000 1.148 12 Y CB -0.507 37.911 38.460 -0.070 0.000 0.981 12 Y HN 0.445 nan 8.280 nan 0.000 0.507 13 D N -0.490 119.901 120.400 -0.016 0.000 2.123 13 D HA -0.182 4.455 4.640 -0.004 0.000 0.196 13 D C 2.213 178.437 176.300 -0.127 0.000 0.992 13 D CA 1.595 55.551 54.000 -0.073 0.000 0.833 13 D CB -0.087 40.751 40.800 0.063 0.000 0.954 13 D HN 0.304 nan 8.370 nan 0.000 0.455 14 R N -0.627 119.843 120.500 -0.051 0.000 2.092 14 R HA -0.065 4.272 4.340 -0.004 0.000 0.231 14 R C 2.271 178.514 176.300 -0.095 0.000 1.119 14 R CA 0.785 56.858 56.100 -0.045 0.000 0.970 14 R CB -0.378 29.923 30.300 0.001 0.000 0.864 14 R HN 0.259 nan 8.270 nan 0.000 0.440 15 L N 0.947 122.076 121.223 -0.156 0.000 2.046 15 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 15 L C 1.678 178.449 176.870 -0.166 0.000 1.077 15 L CA 1.820 56.566 54.840 -0.157 0.000 0.747 15 L CB -0.041 41.882 42.059 -0.227 0.000 0.896 15 L HN -0.034 nan 8.230 nan 0.000 0.432 16 R N 0.281 120.579 120.500 -0.337 0.000 2.334 16 R HA 0.367 4.705 4.340 -0.004 0.000 0.216 16 R C 0.570 176.719 176.300 -0.252 0.000 0.905 16 R CA 0.511 56.440 56.100 -0.285 0.000 1.064 16 R CB -0.848 29.149 30.300 -0.506 0.000 1.046 16 R HN 0.389 nan 8.270 nan 0.000 0.508 17 A N 1.355 124.062 122.820 -0.190 0.000 2.565 17 A HA -0.005 4.313 4.320 -0.004 0.000 0.237 17 A C -0.444 177.082 177.584 -0.097 0.000 1.053 17 A CA 0.349 52.295 52.037 -0.152 0.000 0.755 17 A CB -0.165 18.787 19.000 -0.080 0.000 0.980 17 A HN 0.366 nan 8.150 nan 0.000 0.506 18 H N 1.761 120.748 119.070 -0.139 0.000 2.472 18 H HA 0.395 4.949 4.556 -0.003 0.000 0.335 18 H C -2.081 173.068 175.328 -0.298 0.000 1.136 18 H CA -1.754 54.123 56.048 -0.284 0.000 1.264 18 H CB 0.865 30.371 29.762 -0.426 0.000 1.486 18 H HN 0.502 nan 8.280 nan 0.000 0.517 19 P HA -0.006 nan 4.420 nan 0.000 0.272 19 P C -2.054 175.106 177.300 -0.234 0.000 1.223 19 P CA -1.225 61.745 63.100 -0.215 0.000 0.784 19 P CB 0.520 32.066 31.700 -0.257 0.000 0.923 20 P HA -0.219 nan 4.420 nan 0.000 0.216 20 P C 1.386 178.583 177.300 -0.171 0.000 1.153 20 P CA 1.382 64.396 63.100 -0.143 0.000 0.858 20 P CB 0.039 31.682 31.700 -0.095 0.000 0.789 21 E N -0.367 119.732 120.200 -0.168 0.000 2.077 21 E HA -0.148 4.199 4.350 -0.004 0.000 0.193 21 E C 1.800 178.260 176.600 -0.233 0.000 0.989 21 E CA 1.063 57.368 56.400 -0.158 0.000 0.800 21 E CB -0.418 29.213 29.700 -0.114 0.000 0.746 21 E HN -0.069 nan 8.360 nan 0.000 0.452 22 V N 1.209 120.900 119.914 -0.371 0.000 2.295 22 V HA -0.278 3.839 4.120 -0.004 0.000 0.246 22 V C 2.477 178.242 176.094 -0.548 0.000 1.049 22 V CA 1.848 63.802 62.300 -0.576 0.000 1.024 22 V CB -0.822 30.335 31.823 -1.109 0.000 0.648 22 V HN 0.487 nan 8.190 nan 0.000 0.447 23 A N 0.389 122.942 122.820 -0.445 0.000 1.940 23 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 23 A C 2.388 179.821 177.584 -0.251 0.000 1.176 23 A CA 2.075 53.917 52.037 -0.324 0.000 0.631 23 A CB -1.159 17.723 19.000 -0.196 0.000 0.814 23 A HN 0.550 nan 8.150 nan 0.000 0.446 24 G N -1.202 107.477 108.800 -0.202 0.000 2.402 24 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.216 24 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.216 24 G C 1.598 176.417 174.900 -0.135 0.000 1.162 24 G CA 0.894 45.911 45.100 -0.138 0.000 0.777 24 G HN 0.621 nan 8.290 nan 0.000 0.539 25 Q N -0.249 119.452 119.800 -0.165 0.000 2.084 25 Q HA -0.013 4.325 4.340 -0.004 0.000 0.202 25 Q C 2.580 178.496 176.000 -0.141 0.000 0.978 25 Q CA 1.002 56.728 55.803 -0.129 0.000 0.844 25 Q CB -0.189 28.474 28.738 -0.126 0.000 0.898 25 Q HN 0.536 nan 8.270 nan 0.000 0.426 26 I N 0.389 120.812 120.570 -0.245 0.000 2.179 26 I HA -0.272 3.896 4.170 -0.004 0.000 0.242 26 I C 2.436 178.450 176.117 -0.172 0.000 1.088 26 I CA 0.984 62.122 61.300 -0.270 0.000 1.357 26 I CB -0.455 37.205 38.000 -0.566 0.000 1.051 26 I HN 0.159 nan 8.210 nan 0.000 0.409 27 A N 0.323 123.040 122.820 -0.170 0.000 1.908 27 A HA -0.215 4.103 4.320 -0.004 0.000 0.218 27 A C 2.385 179.934 177.584 -0.058 0.000 1.181 27 A CA 2.507 54.471 52.037 -0.122 0.000 0.627 27 A CB -1.131 17.811 19.000 -0.097 0.000 0.818 27 A HN 0.394 nan 8.150 nan 0.000 0.445 28 T N 0.379 114.912 114.554 -0.035 0.000 2.746 28 T HA 0.167 4.515 4.350 -0.004 0.000 0.267 28 T C 1.331 176.041 174.700 0.017 0.000 1.039 28 T CA 0.922 63.028 62.100 0.011 0.000 1.142 28 T CB -0.537 68.334 68.868 0.004 0.000 0.866 28 T HN 0.674 nan 8.240 nan 0.000 0.444 32 S N 0.763 116.526 115.700 0.105 0.000 2.442 32 S HA 0.077 4.545 4.470 -0.004 0.000 0.236 32 S C 1.880 176.572 174.600 0.153 0.000 1.007 32 S CA 1.406 59.684 58.200 0.130 0.000 0.965 32 S CB -0.141 63.121 63.200 0.102 0.000 0.773 32 S HN 1.102 nan 8.310 nan 0.000 0.504 33 A N 0.642 123.496 122.820 0.056 0.000 2.178 33 A HA 0.285 4.603 4.320 -0.004 0.000 0.211 33 A C 0.739 178.098 177.584 -0.376 0.000 1.157 33 A CA 0.103 52.082 52.037 -0.098 0.000 0.780 33 A CB 0.098 19.075 19.000 -0.039 0.000 0.828 33 A HN 0.257 nan 8.150 nan 0.000 0.476 34 V N 1.528 121.338 119.914 -0.173 0.000 2.385 34 V HA 0.180 4.297 4.120 -0.004 0.000 0.269 34 V C -0.545 175.516 176.094 -0.055 0.000 1.043 34 V CA -0.269 61.892 62.300 -0.232 0.000 0.906 34 V CB 0.117 31.748 31.823 -0.321 0.000 0.995 34 V HN 0.555 nan 8.190 nan 0.000 0.467 35 H N 6.685 125.722 119.070 -0.055 0.000 2.632 35 H HA 0.270 4.824 4.556 -0.004 0.000 0.258 35 H C -1.727 173.559 175.328 -0.070 0.000 1.278 35 H CA -1.730 54.289 56.048 -0.047 0.000 1.352 35 H CB 1.159 30.915 29.762 -0.010 0.000 1.418 35 H HN 0.519 nan 8.280 nan 0.000 0.513 36 P HA -0.048 nan 4.420 nan 0.000 0.249 36 P C -0.473 176.765 177.300 -0.104 0.000 1.241 36 P CA -0.051 62.874 63.100 -0.292 0.000 0.781 36 P CB 0.049 31.354 31.700 -0.659 0.000 1.088 37 K N 0.604 120.996 120.400 -0.013 0.000 3.777 37 K HA -0.182 4.136 4.320 -0.004 0.000 0.276 37 K C 1.108 177.704 176.600 -0.007 0.000 0.877 37 K CA 0.362 56.652 56.287 0.004 0.000 0.724 37 K CB -2.304 30.216 32.500 0.033 0.000 1.589 37 K HN 0.426 nan 8.250 nan 0.000 0.444 38 G N -0.243 108.544 108.800 -0.023 0.000 2.299 38 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.237 38 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.237 38 G C 0.086 174.975 174.900 -0.018 0.000 1.027 38 G CA 0.512 45.604 45.100 -0.013 0.000 0.619 38 G HN 0.531 nan 8.290 nan 0.000 0.513 39 E N 0.952 121.132 120.200 -0.033 0.000 2.314 39 E HA 0.477 4.825 4.350 -0.004 0.000 0.262 39 E C 0.165 176.714 176.600 -0.085 0.000 1.093 39 E CA -0.432 55.956 56.400 -0.019 0.000 0.908 39 E CB 1.004 30.743 29.700 0.064 0.000 1.091 39 E HN 0.453 nan 8.360 nan 0.000 0.425 40 E N 2.673 122.860 120.200 -0.022 0.000 2.316 40 E HA 0.096 4.444 4.350 -0.004 0.000 0.275 40 E C -2.109 174.445 176.600 -0.077 0.000 1.029 40 E CA -1.975 54.414 56.400 -0.019 0.000 0.871 40 E CB 0.546 30.269 29.700 0.039 0.000 1.022 40 E HN 0.106 nan 8.360 nan 0.000 0.418 41 P HA -0.021 nan 4.420 nan 0.000 0.271 41 P C -0.997 176.330 177.300 0.046 0.000 1.216 41 P CA -0.225 62.727 63.100 -0.247 0.000 0.771 41 P CB 1.269 32.813 31.700 -0.260 0.000 0.864 42 V N 5.037 125.071 119.914 0.199 0.000 2.487 42 V HA 0.487 4.604 4.120 -0.004 0.000 0.298 42 V C -1.124 174.903 176.094 -0.112 0.000 1.028 42 V CA -0.816 61.545 62.300 0.101 0.000 0.860 42 V CB 0.643 32.536 31.823 0.116 0.000 0.991 42 V HN 0.260 nan 8.190 nan 0.000 0.427 43 F N 6.273 126.192 119.950 -0.051 0.000 2.397 43 F HA 0.709 5.234 4.527 -0.004 0.000 0.331 43 F C -0.112 175.439 175.800 -0.415 0.000 1.090 43 F CA -0.562 57.281 58.000 -0.262 0.000 1.065 43 F CB 1.904 40.632 39.000 -0.454 0.000 1.184 43 F HN 0.456 nan 8.300 nan 0.000 0.499 44 L N 2.798 123.936 121.223 -0.142 0.000 2.381 44 L HA 0.483 4.821 4.340 -0.004 0.000 0.274 44 L C -0.917 175.835 176.870 -0.196 0.000 0.988 44 L CA -0.397 54.330 54.840 -0.188 0.000 0.824 44 L CB 1.693 43.702 42.059 -0.084 0.000 1.263 44 L HN 0.675 nan 8.230 nan 0.000 0.410 45 E N 4.256 124.324 120.200 -0.219 0.000 2.158 45 E HA 0.435 4.783 4.350 -0.004 0.000 0.271 45 E C -1.588 174.969 176.600 -0.071 0.000 0.911 45 E CA -0.842 55.498 56.400 -0.099 0.000 0.767 45 E CB 1.259 30.973 29.700 0.024 0.000 1.120 45 E HN 0.554 nan 8.360 nan 0.000 0.405 46 L N 3.978 125.161 121.223 -0.066 0.000 2.257 46 L HA 0.408 4.745 4.340 -0.004 0.000 0.290 46 L C 0.806 177.624 176.870 -0.087 0.000 1.044 46 L CA 0.567 55.368 54.840 -0.065 0.000 0.810 46 L CB 0.713 42.742 42.059 -0.051 0.000 1.193 46 L HN 0.870 nan 8.230 nan 0.000 0.425 47 G N 2.955 111.704 108.800 -0.086 0.000 2.303 47 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.260 47 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.260 47 G C 0.862 175.697 174.900 -0.109 0.000 1.106 47 G CA 0.242 45.285 45.100 -0.096 0.000 0.900 47 G HN 0.592 nan 8.290 nan 0.000 0.495 48 V N 0.040 119.867 119.914 -0.145 0.000 2.568 48 V HA 0.255 4.373 4.120 -0.004 0.000 0.253 48 V C 2.478 178.457 176.094 -0.193 0.000 1.072 48 V CA 3.397 65.582 62.300 -0.192 0.000 1.084 48 V CB -0.666 30.926 31.823 -0.386 0.000 0.676 48 V HN 2.555 nan 8.190 nan 0.000 0.469 49 G N 0.113 108.798 108.800 -0.192 0.000 2.574 49 G HA2 -0.450 3.508 3.960 -0.004 0.000 0.286 49 G HA3 -0.450 3.508 3.960 -0.004 0.000 0.286 49 G C 0.841 175.682 174.900 -0.098 0.000 1.212 49 G CA 1.211 46.213 45.100 -0.164 0.000 0.979 49 G HN 1.315 nan 8.290 nan 0.000 0.557 50 T N -1.287 113.283 114.554 0.025 0.000 3.129 50 T HA 0.452 4.800 4.350 -0.004 0.000 0.251 50 T C 2.178 177.023 174.700 0.243 0.000 1.117 50 T CA 1.438 63.604 62.100 0.110 0.000 1.034 50 T CB 0.063 68.991 68.868 0.099 0.000 0.968 50 T HN 2.759 nan 8.240 nan 0.000 0.526 51 G N 2.005 110.911 108.800 0.178 0.000 2.132 51 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.228 51 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.228 51 G C 0.720 175.684 174.900 0.107 0.000 1.000 51 G CA 0.368 45.626 45.100 0.263 0.000 0.693 51 G HN 0.623 nan 8.290 nan 0.000 0.515 52 R N -0.240 120.293 120.500 0.056 0.000 2.103 52 R HA -0.049 4.288 4.340 -0.004 0.000 0.242 52 R C 2.233 178.503 176.300 -0.051 0.000 1.142 52 R CA 2.027 58.115 56.100 -0.021 0.000 0.960 52 R CB -0.209 30.051 30.300 -0.067 0.000 0.858 52 R HN 0.464 nan 8.270 nan 0.000 0.439 53 I N 0.112 120.659 120.570 -0.037 0.000 3.035 53 I HA 0.032 4.200 4.170 -0.004 0.000 0.271 53 I C 2.330 178.398 176.117 -0.082 0.000 1.190 53 I CA 0.852 62.119 61.300 -0.056 0.000 1.472 53 I CB -1.009 36.985 38.000 -0.009 0.000 1.116 53 I HN 0.240 nan 8.210 nan 0.000 0.443 54 A N 1.334 124.100 122.820 -0.090 0.000 1.872 54 A HA -0.107 4.211 4.320 -0.004 0.000 0.214 54 A C 2.315 179.681 177.584 -0.364 0.000 1.187 54 A CA 0.835 52.654 52.037 -0.363 0.000 0.614 54 A CB -0.756 18.053 19.000 -0.318 0.000 0.826 54 A HN 0.299 nan 8.150 nan 0.000 0.442 55 L N 0.046 121.179 121.223 -0.149 0.000 2.043 55 L HA -0.128 4.210 4.340 -0.004 0.000 0.212 55 L C -0.640 176.149 176.870 -0.136 0.000 1.075 55 L CA 2.415 57.173 54.840 -0.137 0.000 0.752 55 L CB -1.621 40.387 42.059 -0.084 0.000 0.891 55 L HN 0.210 nan 8.230 nan 0.000 0.432 56 P HA -0.144 nan 4.420 nan 0.000 0.218 56 P C 1.979 179.242 177.300 -0.061 0.000 1.149 56 P CA 1.282 64.324 63.100 -0.096 0.000 0.817 56 P CB 0.132 31.765 31.700 -0.111 0.000 0.785 57 L N -1.862 119.305 121.223 -0.093 0.000 2.162 57 L HA -0.017 4.321 4.340 -0.004 0.000 0.205 57 L C 2.343 179.288 176.870 0.125 0.000 1.086 57 L CA 0.794 55.663 54.840 0.047 0.000 0.778 57 L CB -0.570 41.414 42.059 -0.125 0.000 0.928 57 L HN -0.110 nan 8.230 nan 0.000 0.446 58 I N 0.179 120.696 120.570 -0.089 0.000 2.226 58 I HA -0.286 3.881 4.170 -0.004 0.000 0.245 58 I C 2.746 178.848 176.117 -0.025 0.000 1.100 58 I CA 1.203 62.472 61.300 -0.053 0.000 1.374 58 I CB -0.370 37.528 38.000 -0.169 0.000 1.057 58 I HN 0.203 nan 8.210 nan 0.000 0.413 59 A N 0.711 123.501 122.820 -0.051 0.000 1.972 59 A HA -0.164 4.154 4.320 -0.004 0.000 0.219 59 A C 2.195 179.753 177.584 -0.043 0.000 1.169 59 A CA 1.269 53.276 52.037 -0.050 0.000 0.635 59 A CB -0.510 18.456 19.000 -0.057 0.000 0.810 59 A HN 0.368 nan 8.150 nan 0.000 0.446 60 R N -1.207 119.280 120.500 -0.022 0.000 2.319 60 R HA 0.202 4.540 4.340 -0.004 0.000 0.204 60 R C 1.179 177.335 176.300 -0.241 0.000 0.954 60 R CA 0.484 56.536 56.100 -0.080 0.000 1.066 60 R CB -0.182 30.127 30.300 0.015 0.000 0.991 60 R HN 0.672 nan 8.270 nan 0.000 0.486 61 G N 0.117 108.828 108.800 -0.149 0.000 2.157 61 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.248 61 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.248 61 G C -0.244 174.571 174.900 -0.142 0.000 0.979 61 G CA -0.294 44.715 45.100 -0.152 0.000 0.650 61 G HN 0.261 nan 8.290 nan 0.000 0.529 62 Y N 1.238 121.638 120.300 0.167 0.000 2.411 62 Y HA 0.442 4.989 4.550 -0.005 0.000 0.333 62 Y C 1.645 177.723 175.900 0.296 0.000 1.186 62 Y CA -0.435 57.834 58.100 0.281 0.000 1.381 62 Y CB 0.513 39.270 38.460 0.496 0.000 1.273 62 Y HN 0.119 nan 8.280 nan 0.000 0.546 63 R N 2.494 123.249 120.500 0.426 0.000 2.537 63 R HA 0.126 4.464 4.340 -0.004 0.000 0.280 63 R C -1.393 175.180 176.300 0.456 0.000 1.058 63 R CA -0.012 56.285 56.100 0.329 0.000 1.057 63 R CB 0.273 30.709 30.300 0.226 0.000 0.973 63 R HN 0.702 nan 8.270 nan 0.000 0.438 64 Y N 2.361 122.805 120.300 0.240 0.000 2.396 64 Y HA 0.370 4.919 4.550 -0.002 0.000 0.332 64 Y C -0.734 175.274 175.900 0.179 0.000 1.034 64 Y CA -0.732 57.516 58.100 0.246 0.000 1.057 64 Y CB 1.412 40.013 38.460 0.236 0.000 1.220 64 Y HN 0.441 nan 8.280 nan 0.000 0.440 65 I N 5.452 126.073 120.570 0.084 0.000 2.355 65 I HA 0.554 4.721 4.170 -0.004 0.000 0.288 65 I C -0.454 175.704 176.117 0.069 0.000 0.999 65 I CA -0.710 60.647 61.300 0.095 0.000 1.163 65 I CB 1.457 39.469 38.000 0.019 0.000 1.316 65 I HN 0.723 nan 8.210 nan 0.000 0.454 66 A N 8.097 131.010 122.820 0.155 0.000 2.273 66 A HA 0.632 4.950 4.320 -0.004 0.000 0.320 66 A C -0.819 176.712 177.584 -0.089 0.000 1.358 66 A CA -0.389 51.652 52.037 0.006 0.000 0.910 66 A CB 0.552 19.431 19.000 -0.201 0.000 1.159 66 A HN 0.753 nan 8.150 nan 0.000 0.526 67 L N 2.862 124.029 121.223 -0.093 0.000 2.307 67 L HA 0.667 5.005 4.340 -0.004 0.000 0.284 67 L C -1.067 175.741 176.870 -0.102 0.000 1.023 67 L CA -0.354 54.441 54.840 -0.075 0.000 0.810 67 L CB 1.301 43.335 42.059 -0.043 0.000 1.231 67 L HN 0.723 nan 8.230 nan 0.000 0.423 68 D N 2.578 122.925 120.400 -0.087 0.000 2.736 68 D HA 0.319 4.956 4.640 -0.004 0.000 0.223 68 D C -0.149 176.116 176.300 -0.059 0.000 1.231 68 D CA -0.138 53.808 54.000 -0.089 0.000 0.818 68 D CB 2.615 43.340 40.800 -0.126 0.000 1.587 68 D HN 0.613 nan 8.370 nan 0.000 0.463 69 A N 2.034 124.822 122.820 -0.053 0.000 2.123 69 A HA 0.025 4.343 4.320 -0.004 0.000 0.214 69 A C 0.751 178.310 177.584 -0.041 0.000 1.152 69 A CA 0.564 52.578 52.037 -0.038 0.000 0.728 69 A CB 0.117 19.099 19.000 -0.031 0.000 0.814 69 A HN 0.475 nan 8.150 nan 0.000 0.464 70 D N 0.004 120.369 120.400 -0.058 0.000 2.317 70 D HA 0.499 5.137 4.640 -0.004 0.000 0.234 70 D C 1.129 177.401 176.300 -0.047 0.000 1.112 70 D CA 0.411 54.376 54.000 -0.058 0.000 0.840 70 D CB 1.627 42.377 40.800 -0.084 0.000 1.078 70 D HN 0.087 nan 8.370 nan 0.000 0.486 71 A N 4.075 126.877 122.820 -0.030 0.000 1.933 71 A HA 0.058 4.376 4.320 -0.004 0.000 0.218 71 A C 1.354 178.926 177.584 -0.019 0.000 1.175 71 A CA 1.398 53.426 52.037 -0.016 0.000 0.628 71 A CB -0.365 18.631 19.000 -0.007 0.000 0.814 71 A HN 0.659 nan 8.150 nan 0.000 0.444 75 E N 1.202 121.419 120.200 0.029 0.000 2.072 75 E HA -0.138 4.210 4.350 -0.004 0.000 0.191 75 E C 1.864 178.458 176.600 -0.011 0.000 0.985 75 E CA 1.771 58.183 56.400 0.020 0.000 0.801 75 E CB 0.302 30.009 29.700 0.012 0.000 0.750 75 E HN 0.270 nan 8.360 nan 0.000 0.452 76 V N 0.818 120.666 119.914 -0.111 0.000 2.295 76 V HA -0.221 3.896 4.120 -0.004 0.000 0.246 76 V C 2.088 178.143 176.094 -0.066 0.000 1.049 76 V CA 1.873 64.007 62.300 -0.276 0.000 1.024 76 V CB -0.692 30.802 31.823 -0.549 0.000 0.648 76 V HN 0.366 nan 8.190 nan 0.000 0.447 77 F N 1.430 121.306 119.950 -0.123 0.000 2.095 77 F HA -0.206 4.321 4.527 0.001 0.000 0.298 77 F C 2.613 178.387 175.800 -0.042 0.000 1.104 77 F CA 1.827 59.784 58.000 -0.072 0.000 1.232 77 F CB -0.393 38.575 39.000 -0.053 0.000 0.987 77 F HN -0.033 nan 8.300 nan 0.000 0.475 78 R N -0.335 120.136 120.500 -0.049 0.000 2.105 78 R HA -0.182 4.156 4.340 -0.004 0.000 0.239 78 R C 2.167 178.378 176.300 -0.147 0.000 1.135 78 R CA 1.487 57.509 56.100 -0.131 0.000 0.967 78 R CB -0.458 29.844 30.300 0.003 0.000 0.861 78 R HN 0.393 nan 8.270 nan 0.000 0.442 79 Q N 0.492 120.247 119.800 -0.074 0.000 2.083 79 Q HA -0.057 4.281 4.340 -0.004 0.000 0.198 79 Q C 1.890 177.847 176.000 -0.072 0.000 0.969 79 Q CA 1.080 56.866 55.803 -0.028 0.000 0.838 79 Q CB -0.030 28.759 28.738 0.085 0.000 0.900 79 Q HN 0.150 nan 8.270 nan 0.000 0.436 80 K N 1.005 121.336 120.400 -0.115 0.000 2.209 80 K HA -0.049 4.269 4.320 -0.004 0.000 0.204 80 K C 1.991 178.458 176.600 -0.223 0.000 1.048 80 K CA 0.749 56.958 56.287 -0.131 0.000 0.940 80 K CB -0.111 32.323 32.500 -0.110 0.000 0.729 80 K HN 0.431 nan 8.250 nan 0.000 0.451 81 I N -2.000 118.355 120.570 -0.359 0.000 3.875 81 I HA 0.245 4.413 4.170 -0.004 0.000 0.329 81 I C 0.486 176.482 176.117 -0.201 0.000 1.295 81 I CA -0.523 60.573 61.300 -0.340 0.000 1.129 81 I CB -0.076 37.601 38.000 -0.539 0.000 1.008 81 I HN -0.262 nan 8.210 nan 0.000 0.413 82 A N 1.763 124.494 122.820 -0.148 0.000 2.567 82 A HA 0.381 4.698 4.320 -0.004 0.000 0.240 82 A C 1.625 179.163 177.584 -0.077 0.000 1.053 82 A CA 0.859 52.841 52.037 -0.092 0.000 0.755 82 A CB -0.589 18.374 19.000 -0.062 0.000 0.978 82 A HN 1.114 nan 8.150 nan 0.000 0.507 83 G N 0.243 109.007 108.800 -0.061 0.000 2.234 83 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.260 83 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.260 83 G C 0.662 175.530 174.900 -0.052 0.000 0.987 83 G CA 0.859 45.929 45.100 -0.049 0.000 0.625 83 G HN 2.355 nan 8.290 nan 0.000 0.532 84 V N -1.716 118.157 119.914 -0.069 0.000 2.967 84 V HA 0.560 4.678 4.120 -0.004 0.000 0.364 84 V C 0.482 176.538 176.094 -0.063 0.000 1.373 84 V CA 0.787 63.050 62.300 -0.063 0.000 1.193 84 V CB 0.526 32.304 31.823 -0.074 0.000 1.236 84 V HN 0.298 nan 8.190 nan 0.000 0.582 85 D N -0.483 119.882 120.400 -0.057 0.000 2.402 85 D HA 0.101 4.739 4.640 -0.004 0.000 0.216 85 D C 1.600 177.902 176.300 0.004 0.000 1.128 85 D CA -0.232 53.743 54.000 -0.041 0.000 0.833 85 D CB -0.001 40.758 40.800 -0.070 0.000 0.971 85 D HN 0.378 nan 8.370 nan 0.000 0.503 86 R N 0.648 121.151 120.500 0.005 0.000 2.152 86 R HA 0.013 4.351 4.340 -0.004 0.000 0.232 86 R C 1.004 177.330 176.300 0.044 0.000 1.117 86 R CA 0.961 57.073 56.100 0.020 0.000 0.981 86 R CB -0.023 30.284 30.300 0.012 0.000 0.870 86 R HN 0.173 nan 8.270 nan 0.000 0.451 87 K N 0.251 120.688 120.400 0.061 0.000 2.514 87 K HA 0.203 4.521 4.320 -0.004 0.000 0.207 87 K C -0.780 175.910 176.600 0.150 0.000 1.035 87 K CA -0.123 56.223 56.287 0.099 0.000 1.113 87 K CB 1.384 33.946 32.500 0.103 0.000 0.846 87 K HN -0.109 nan 8.250 nan 0.000 0.491 88 V N 1.431 121.427 119.914 0.137 0.000 2.513 88 V HA 0.236 4.354 4.120 -0.004 0.000 0.299 88 V C -0.583 175.620 176.094 0.181 0.000 1.035 88 V CA -0.843 61.578 62.300 0.202 0.000 0.889 88 V CB 1.689 33.621 31.823 0.181 0.000 0.988 88 V HN 0.106 nan 8.190 nan 0.000 0.440 89 Q N 3.500 123.426 119.800 0.211 0.000 2.341 89 Q HA 0.560 4.898 4.340 -0.004 0.000 0.268 89 Q C -1.306 174.804 176.000 0.184 0.000 1.013 89 Q CA -0.297 55.600 55.803 0.157 0.000 0.798 89 Q CB 1.875 30.682 28.738 0.116 0.000 1.253 89 Q HN 0.561 nan 8.270 nan 0.000 0.457 90 V N 4.435 124.454 119.914 0.175 0.000 2.509 90 V HA 0.575 4.693 4.120 -0.004 0.000 0.284 90 V C -0.431 175.718 176.094 0.092 0.000 1.047 90 V CA -0.613 61.793 62.300 0.176 0.000 0.952 90 V CB 1.566 33.520 31.823 0.217 0.000 0.988 90 V HN 0.644 nan 8.190 nan 0.000 0.469 91 V N 4.706 124.650 119.914 0.050 0.000 2.525 91 V HA 0.375 4.493 4.120 -0.004 0.000 0.299 91 V C -0.285 175.812 176.094 0.005 0.000 1.034 91 V CA -0.576 61.740 62.300 0.026 0.000 0.863 91 V CB 1.673 33.506 31.823 0.017 0.000 0.999 91 V HN 0.939 nan 8.190 nan 0.000 0.423 92 Q N 3.477 123.283 119.800 0.009 0.000 2.390 92 Q HA 0.740 5.078 4.340 -0.004 0.000 0.249 92 Q C -0.460 175.539 176.000 -0.003 0.000 0.996 92 Q CA -0.106 55.696 55.803 -0.002 0.000 0.899 92 Q CB 1.250 29.990 28.738 0.003 0.000 1.216 92 Q HN 0.997 nan 8.270 nan 0.000 0.465 93 A N 3.466 126.280 122.820 -0.009 0.000 2.564 93 A HA 0.394 4.712 4.320 -0.004 0.000 0.291 93 A C -1.774 175.806 177.584 -0.007 0.000 1.102 93 A CA -0.823 51.212 52.037 -0.004 0.000 0.660 93 A CB 1.541 20.541 19.000 0.000 0.000 1.283 93 A HN 0.697 nan 8.150 nan 0.000 0.430 94 D N 0.378 120.778 120.400 0.001 0.000 2.177 94 D HA 0.507 5.145 4.640 -0.004 0.000 0.247 94 D C 1.155 177.464 176.300 0.016 0.000 1.063 94 D CA 0.440 54.444 54.000 0.006 0.000 0.867 94 D CB 1.955 42.761 40.800 0.010 0.000 1.168 94 D HN 0.619 nan 8.370 nan 0.000 0.445 95 A N 4.393 127.229 122.820 0.026 0.000 2.125 95 A HA -0.131 4.186 4.320 -0.004 0.000 0.219 95 A C 1.828 179.452 177.584 0.067 0.000 1.156 95 A CA 0.915 52.980 52.037 0.046 0.000 0.671 95 A CB -0.120 18.916 19.000 0.061 0.000 0.794 95 A HN 0.614 nan 8.150 nan 0.000 0.459 96 R N -0.850 119.684 120.500 0.057 0.000 2.313 96 R HA 0.249 4.586 4.340 -0.004 0.000 0.199 96 R C 0.210 176.529 176.300 0.031 0.000 0.958 96 R CA 0.666 56.797 56.100 0.051 0.000 1.047 96 R CB 0.017 30.340 30.300 0.038 0.000 0.955 96 R HN 0.380 nan 8.270 nan 0.000 0.481 97 A N 1.144 123.980 122.820 0.026 0.000 3.005 97 A HA 0.309 4.627 4.320 -0.004 0.000 0.308 97 A C -0.508 177.085 177.584 0.015 0.000 1.173 97 A CA -0.671 51.376 52.037 0.016 0.000 0.796 97 A CB 0.283 19.290 19.000 0.010 0.000 1.325 97 A HN 0.081 nan 8.150 nan 0.000 0.467 98 I N 3.055 123.635 120.570 0.017 0.000 2.471 98 I HA 0.214 4.382 4.170 -0.004 0.000 0.286 98 I C -1.557 174.564 176.117 0.007 0.000 1.079 98 I CA -1.435 59.872 61.300 0.012 0.000 1.398 98 I CB 1.304 39.312 38.000 0.014 0.000 1.403 98 I HN 0.383 nan 8.210 nan 0.000 0.530 99 P HA 0.320 nan 4.420 nan 0.000 0.220 99 P C -0.811 176.492 177.300 0.004 0.000 1.806 99 P CA 0.212 63.315 63.100 0.005 0.000 0.976 99 P CB 0.056 31.760 31.700 0.007 0.000 1.952 100 L N 1.512 122.736 121.223 0.000 0.000 2.415 100 L HA 0.561 4.899 4.340 -0.004 0.000 0.256 100 L C -2.484 174.382 176.870 -0.008 0.000 1.010 100 L CA -2.652 52.185 54.840 -0.005 0.000 0.826 100 L CB 2.586 44.638 42.059 -0.011 0.000 1.405 100 L HN -0.103 nan 8.230 nan 0.000 0.410 101 P HA 0.160 nan 4.420 nan 0.000 0.274 101 P C -1.382 175.907 177.300 -0.019 0.000 1.246 101 P CA -0.535 62.557 63.100 -0.013 0.000 0.795 101 P CB 0.412 32.104 31.700 -0.014 0.000 1.006 102 D N 1.034 121.425 120.400 -0.016 0.000 2.423 102 D HA -0.005 4.632 4.640 -0.004 0.000 0.238 102 D C 0.210 176.491 176.300 -0.032 0.000 1.142 102 D CA 0.402 54.391 54.000 -0.019 0.000 0.884 102 D CB -0.188 40.604 40.800 -0.013 0.000 1.199 102 D HN 0.420 nan 8.370 nan 0.000 0.438 103 E N -0.136 120.040 120.200 -0.041 0.000 2.210 103 E HA -0.208 4.140 4.350 -0.004 0.000 0.201 103 E C -0.046 176.498 176.600 -0.095 0.000 1.339 103 E CA 0.578 56.940 56.400 -0.063 0.000 0.699 103 E CB -1.367 28.307 29.700 -0.043 0.000 1.126 103 E HN 0.476 nan 8.360 nan 0.000 0.355 104 S N -1.864 113.767 115.700 -0.114 0.000 2.604 104 S HA 0.296 4.764 4.470 -0.004 0.000 0.235 104 S C 0.509 174.983 174.600 -0.211 0.000 1.043 104 S CA 0.154 58.276 58.200 -0.130 0.000 0.997 104 S CB 0.841 63.998 63.200 -0.071 0.000 0.956 104 S HN 0.430 nan 8.310 nan 0.000 0.535 105 V N -1.153 118.606 119.914 -0.257 0.000 3.040 105 V HA 0.614 4.732 4.120 -0.004 0.000 0.312 105 V C 0.406 176.240 176.094 -0.433 0.000 1.115 105 V CA -0.882 61.228 62.300 -0.317 0.000 0.998 105 V CB 1.387 33.119 31.823 -0.152 0.000 1.042 105 V HN 0.244 nan 8.190 nan 0.000 0.433 106 H N 1.948 120.920 119.070 -0.163 0.000 2.553 106 H HA 0.419 4.973 4.556 -0.004 0.000 0.276 106 H C 0.882 176.072 175.328 -0.230 0.000 0.979 106 H CA 1.013 56.944 56.048 -0.195 0.000 1.268 106 H CB 1.329 30.941 29.762 -0.250 0.000 1.450 106 H HN 0.927 nan 8.280 nan 0.000 0.527 107 G N 0.651 109.349 108.800 -0.170 0.000 2.682 107 G HA2 0.468 4.426 3.960 -0.004 0.000 0.300 107 G HA3 0.468 4.426 3.960 -0.004 0.000 0.300 107 G C -1.419 173.491 174.900 0.016 0.000 1.391 107 G CA -0.300 44.747 45.100 -0.090 0.000 0.990 107 G HN -0.000 nan 8.290 nan 0.000 0.501 108 V N 2.897 122.843 119.914 0.053 0.000 2.444 108 V HA 0.441 4.559 4.120 -0.004 0.000 0.294 108 V C -0.171 175.967 176.094 0.072 0.000 1.022 108 V CA -0.568 61.760 62.300 0.047 0.000 0.850 108 V CB 1.392 33.242 31.823 0.045 0.000 0.992 108 V HN 0.647 nan 8.190 nan 0.000 0.426 109 I N 5.177 125.774 120.570 0.044 0.000 2.353 109 I HA 0.523 4.691 4.170 -0.004 0.000 0.293 109 I C -0.649 175.457 176.117 -0.018 0.000 0.992 109 I CA -0.591 60.731 61.300 0.037 0.000 1.268 109 I CB 1.802 39.819 38.000 0.028 0.000 1.387 109 I HN 0.280 nan 8.210 nan 0.000 0.478 110 V N 7.216 127.109 119.914 -0.036 0.000 2.447 110 V HA 0.396 4.514 4.120 -0.004 0.000 0.292 110 V C -0.474 175.559 176.094 -0.101 0.000 1.021 110 V CA -0.597 61.593 62.300 -0.184 0.000 0.850 110 V CB 1.935 33.465 31.823 -0.487 0.000 1.005 110 V HN 0.397 nan 8.190 nan 0.000 0.426 111 V N 4.189 124.073 119.914 -0.051 0.000 2.447 111 V HA 0.518 4.635 4.120 -0.004 0.000 0.292 111 V C 0.135 176.292 176.094 0.105 0.000 1.021 111 V CA -0.561 61.767 62.300 0.047 0.000 0.850 111 V CB 1.014 32.871 31.823 0.056 0.000 1.005 111 V HN 1.091 nan 8.190 nan 0.000 0.426 112 H N 3.044 122.172 119.070 0.096 0.000 2.819 112 H HA -0.176 4.377 4.556 -0.004 0.000 0.323 112 H C 0.496 175.956 175.328 0.221 0.000 1.243 112 H CA 0.569 56.684 56.048 0.111 0.000 1.163 112 H CB -0.327 29.506 29.762 0.117 0.000 1.493 112 H HN 0.538 nan 8.280 nan 0.000 0.434 113 L N -1.718 119.630 121.223 0.209 0.000 2.694 113 L HA 0.181 4.518 4.340 -0.004 0.000 0.228 113 L C 1.753 178.746 176.870 0.205 0.000 1.048 113 L CA 0.718 55.589 54.840 0.052 0.000 0.887 113 L CB -0.106 41.836 42.059 -0.194 0.000 1.265 113 L HN 0.394 nan 8.230 nan 0.000 0.492 114 W N 0.775 122.237 121.300 0.271 0.000 2.350 114 W HA -0.213 4.446 4.660 -0.002 0.000 0.289 114 W C 2.316 178.932 176.519 0.163 0.000 1.215 114 W CA 0.894 58.316 57.345 0.127 0.000 1.236 114 W CB -0.431 28.957 29.460 -0.120 0.000 1.130 114 W HN 0.410 nan 8.180 nan 0.000 0.541 115 H N -0.297 119.003 119.070 0.384 0.000 2.555 115 H HA 0.073 4.627 4.556 -0.004 0.000 0.269 115 H C 1.414 176.868 175.328 0.209 0.000 0.988 115 H CA 0.803 57.012 56.048 0.269 0.000 1.178 115 H CB -0.767 29.168 29.762 0.288 0.000 1.373 115 H HN 0.284 nan 8.280 nan 0.000 0.588 116 L N 0.552 121.639 121.223 -0.226 0.000 2.693 116 L HA 0.235 4.573 4.340 -0.004 0.000 0.235 116 L C -0.121 176.762 176.870 0.022 0.000 1.127 116 L CA -0.109 54.621 54.840 -0.183 0.000 0.914 116 L CB 1.036 42.928 42.059 -0.278 0.000 1.193 116 L HN -0.037 nan 8.230 nan 0.000 0.502 117 V N 0.334 120.340 119.914 0.154 0.000 2.327 117 V HA 0.232 4.350 4.120 -0.004 0.000 0.272 117 V C -1.785 174.465 176.094 0.260 0.000 1.019 117 V CA -0.868 61.556 62.300 0.208 0.000 0.814 117 V CB 1.443 33.444 31.823 0.296 0.000 1.040 117 V HN -0.066 nan 8.190 nan 0.000 0.440 118 P HA -0.110 nan 4.420 nan 0.000 0.218 118 P C 0.587 177.906 177.300 0.032 0.000 1.148 118 P CA 1.121 64.305 63.100 0.141 0.000 0.822 118 P CB 0.108 31.852 31.700 0.073 0.000 0.784 119 D N -0.848 119.549 120.400 -0.004 0.000 3.072 119 D HA -0.059 4.579 4.640 -0.004 0.000 0.250 119 D C 1.321 177.549 176.300 -0.120 0.000 1.304 119 D CA -0.701 53.214 54.000 -0.143 0.000 0.861 119 D CB -1.416 39.330 40.800 -0.091 0.000 1.062 119 D HN 0.404 nan 8.370 nan 0.000 0.481 120 W N 0.063 121.355 121.300 -0.014 0.000 2.350 120 W HA -0.075 4.582 4.660 -0.004 0.000 0.289 120 W C -1.640 174.802 176.519 -0.128 0.000 1.215 120 W CA 0.549 57.864 57.345 -0.050 0.000 1.236 120 W CB -2.101 27.219 29.460 -0.233 0.000 1.130 120 W HN 0.135 nan 8.180 nan 0.000 0.541 121 P HA -0.211 nan 4.420 nan 0.000 0.218 121 P C 1.615 178.803 177.300 -0.186 0.000 1.148 121 P CA 2.611 65.353 63.100 -0.597 0.000 0.822 121 P CB -0.217 30.979 31.700 -0.841 0.000 0.784 122 K N 0.010 120.323 120.400 -0.144 0.000 2.057 122 K HA -0.077 4.241 4.320 -0.004 0.000 0.206 122 K C 1.755 178.385 176.600 0.050 0.000 1.050 122 K CA 1.348 57.610 56.287 -0.042 0.000 0.935 122 K CB -1.223 31.255 32.500 -0.037 0.000 0.715 122 K HN -0.090 nan 8.250 nan 0.000 0.439 123 V N 1.040 121.032 119.914 0.131 0.000 2.358 123 V HA -0.187 3.931 4.120 -0.004 0.000 0.246 123 V C 2.244 178.493 176.094 0.259 0.000 1.047 123 V CA 1.579 64.020 62.300 0.234 0.000 1.035 123 V CB -0.583 31.494 31.823 0.423 0.000 0.658 123 V HN 0.322 nan 8.190 nan 0.000 0.452 124 L N 1.234 122.614 121.223 0.261 0.000 2.046 124 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 124 L C 2.439 179.394 176.870 0.142 0.000 1.077 124 L CA 2.407 57.388 54.840 0.235 0.000 0.747 124 L CB -1.063 41.117 42.059 0.202 0.000 0.896 124 L HN 0.221 nan 8.230 nan 0.000 0.432 125 A N -1.067 121.803 122.820 0.083 0.000 1.933 125 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 125 A C 2.162 179.778 177.584 0.052 0.000 1.175 125 A CA 1.579 53.644 52.037 0.048 0.000 0.628 125 A CB -0.515 18.490 19.000 0.009 0.000 0.814 125 A HN 0.542 nan 8.150 nan 0.000 0.444 126 E N -0.164 120.075 120.200 0.066 0.000 2.107 126 E HA -0.076 4.272 4.350 -0.004 0.000 0.191 126 E C 2.354 178.992 176.600 0.062 0.000 0.982 126 E CA 1.090 57.524 56.400 0.056 0.000 0.809 126 E CB -0.445 29.291 29.700 0.060 0.000 0.756 126 E HN 0.574 nan 8.360 nan 0.000 0.459 127 A N 1.260 124.139 122.820 0.099 0.000 1.898 127 A HA -0.132 4.186 4.320 -0.004 0.000 0.216 127 A C 2.296 179.919 177.584 0.065 0.000 1.181 127 A CA 1.004 53.097 52.037 0.094 0.000 0.620 127 A CB -0.612 18.483 19.000 0.159 0.000 0.819 127 A HN 0.158 nan 8.150 nan 0.000 0.442 128 I N -1.017 119.595 120.570 0.070 0.000 2.286 128 I HA -0.245 3.923 4.170 -0.004 0.000 0.248 128 I C 2.700 178.831 176.117 0.025 0.000 1.115 128 I CA 1.585 62.913 61.300 0.047 0.000 1.392 128 I CB -0.329 37.701 38.000 0.050 0.000 1.065 128 I HN 0.385 nan 8.210 nan 0.000 0.418 129 R N 1.092 121.606 120.500 0.023 0.000 2.083 129 R HA -0.166 4.172 4.340 -0.004 0.000 0.237 129 R C 2.206 178.505 176.300 -0.003 0.000 1.137 129 R CA 2.214 58.320 56.100 0.009 0.000 0.951 129 R CB -0.159 30.148 30.300 0.010 0.000 0.851 129 R HN 0.407 nan 8.270 nan 0.000 0.434 130 V N -0.972 118.940 119.914 -0.004 0.000 3.306 130 V HA 0.176 4.294 4.120 -0.004 0.000 0.264 130 V C 1.036 177.100 176.094 -0.049 0.000 1.149 130 V CA 0.396 62.681 62.300 -0.025 0.000 1.143 130 V CB -0.380 31.430 31.823 -0.022 0.000 0.767 130 V HN 0.039 nan 8.190 nan 0.000 0.476 131 L N 1.738 122.940 121.223 -0.035 0.000 2.380 131 L HA 0.309 4.646 4.340 -0.004 0.000 0.273 131 L C 0.694 177.527 176.870 -0.062 0.000 1.138 131 L CA 0.033 54.840 54.840 -0.055 0.000 0.832 131 L CB 0.825 42.873 42.059 -0.019 0.000 1.124 131 L HN 0.199 nan 8.230 nan 0.000 0.454 132 K N 3.730 124.067 120.400 -0.105 0.000 2.180 132 K HA 0.245 4.563 4.320 -0.004 0.000 0.251 132 K C -2.271 174.317 176.600 -0.021 0.000 1.014 132 K CA -1.531 54.709 56.287 -0.078 0.000 0.913 132 K CB 0.126 32.547 32.500 -0.133 0.000 1.008 132 K HN 0.277 nan 8.250 nan 0.000 0.490 133 P HA -0.054 nan 4.420 nan 0.000 0.266 133 P C 0.373 177.695 177.300 0.036 0.000 1.195 133 P CA 0.907 64.017 63.100 0.018 0.000 0.768 133 P CB 0.523 32.236 31.700 0.021 0.000 0.838 134 G N 1.668 110.491 108.800 0.039 0.000 2.184 134 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.264 134 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.264 134 G C 0.691 175.613 174.900 0.037 0.000 0.975 134 G CA -0.066 45.067 45.100 0.055 0.000 0.642 134 G HN 0.892 nan 8.290 nan 0.000 0.536 135 G N -0.193 108.619 108.800 0.020 0.000 2.636 135 G HA2 0.680 4.638 3.960 -0.004 0.000 0.246 135 G HA3 0.680 4.638 3.960 -0.004 0.000 0.246 135 G C 0.178 175.066 174.900 -0.020 0.000 1.216 135 G CA 0.585 45.683 45.100 -0.004 0.000 0.854 135 G HN 1.603 nan 8.290 nan 0.000 0.572 136 A N -0.047 122.751 122.820 -0.037 0.000 2.365 136 A HA 0.645 4.963 4.320 -0.004 0.000 0.318 136 A C -0.879 176.721 177.584 0.027 0.000 1.091 136 A CA -0.612 51.413 52.037 -0.020 0.000 0.763 136 A CB 1.803 20.762 19.000 -0.067 0.000 1.248 136 A HN 0.966 nan 8.150 nan 0.000 0.442 137 L N 2.470 123.729 121.223 0.060 0.000 2.275 137 L HA 0.647 4.985 4.340 -0.004 0.000 0.288 137 L C -1.130 175.809 176.870 0.116 0.000 1.046 137 L CA -0.108 54.794 54.840 0.103 0.000 0.805 137 L CB 0.731 42.873 42.059 0.138 0.000 1.193 137 L HN 0.558 nan 8.230 nan 0.000 0.426 138 L N 5.631 126.930 121.223 0.126 0.000 2.366 138 L HA 0.487 4.824 4.340 -0.004 0.000 0.266 138 L C -0.406 176.558 176.870 0.157 0.000 1.010 138 L CA -0.392 54.529 54.840 0.135 0.000 0.879 138 L CB 1.089 43.226 42.059 0.130 0.000 1.228 138 L HN 0.605 nan 8.230 nan 0.000 0.439 139 E N 2.055 122.383 120.200 0.214 0.000 2.197 139 E HA 0.621 4.969 4.350 -0.004 0.000 0.281 139 E C 0.016 176.810 176.600 0.323 0.000 0.995 139 E CA -0.473 56.094 56.400 0.278 0.000 0.808 139 E CB 2.222 32.170 29.700 0.414 0.000 1.093 139 E HN 0.638 nan 8.360 nan 0.000 0.394 140 G N 2.820 111.802 108.800 0.304 0.000 2.563 140 G HA2 0.654 4.611 3.960 -0.004 0.000 0.302 140 G HA3 0.654 4.611 3.960 -0.004 0.000 0.302 140 G C -1.779 173.157 174.900 0.059 0.000 1.301 140 G CA -0.855 44.277 45.100 0.053 0.000 0.965 140 G HN 0.582 nan 8.290 nan 0.000 0.480 141 W N 0.423 121.218 121.300 -0.840 0.000 3.213 141 W HA 0.629 5.287 4.660 -0.005 0.000 0.318 141 W C -1.209 175.037 176.519 -0.455 0.000 1.248 141 W CA -1.214 55.935 57.345 -0.327 0.000 1.187 141 W CB 1.086 30.634 29.460 0.147 0.000 1.403 141 W HN 0.350 nan 8.180 nan 0.000 0.556 142 D N 1.996 122.677 120.400 0.468 0.000 2.313 142 D HA 0.257 4.894 4.640 -0.004 0.000 0.247 142 D C -0.628 175.865 176.300 0.322 0.000 1.094 142 D CA -0.014 54.260 54.000 0.457 0.000 0.925 142 D CB 1.672 42.866 40.800 0.656 0.000 1.188 142 D HN 0.461 nan 8.370 nan 0.000 0.430 143 Q N -0.019 119.884 119.800 0.172 0.000 2.315 143 Q HA 0.624 4.961 4.340 -0.004 0.000 0.273 143 Q C -1.474 174.523 176.000 -0.005 0.000 1.053 143 Q CA -0.871 55.001 55.803 0.115 0.000 0.817 143 Q CB 2.610 31.410 28.738 0.105 0.000 1.326 143 Q HN 0.508 nan 8.270 nan 0.000 0.423 144 A N 2.241 125.057 122.820 -0.007 0.000 2.386 144 A HA 0.616 4.934 4.320 -0.004 0.000 0.311 144 A C -0.694 176.848 177.584 -0.070 0.000 1.068 144 A CA -0.721 51.282 52.037 -0.056 0.000 0.743 144 A CB 1.249 20.251 19.000 0.003 0.000 1.258 144 A HN 0.579 nan 8.150 nan 0.000 0.429 145 E N 0.898 121.043 120.200 -0.092 0.000 2.373 145 E HA 0.424 4.772 4.350 -0.004 0.000 0.263 145 E C 0.534 177.064 176.600 -0.117 0.000 1.073 145 E CA 0.056 56.387 56.400 -0.115 0.000 0.894 145 E CB 1.082 30.724 29.700 -0.097 0.000 1.008 145 E HN 0.768 nan 8.360 nan 0.000 0.420 146 A N 1.837 124.525 122.820 -0.220 0.000 2.498 146 A HA 0.351 4.668 4.320 -0.004 0.000 0.239 146 A C 0.417 177.967 177.584 -0.057 0.000 1.068 146 A CA 0.371 52.267 52.037 -0.234 0.000 0.766 146 A CB 0.023 18.694 19.000 -0.547 0.000 1.003 146 A HN 0.651 nan 8.150 nan 0.000 0.497 147 S N 0.853 116.589 115.700 0.060 0.000 2.752 147 S HA 0.664 5.132 4.470 -0.004 0.000 0.284 147 S C -2.660 171.898 174.600 -0.070 0.000 1.189 147 S CA -0.807 57.392 58.200 -0.000 0.000 0.835 147 S CB 0.912 64.159 63.200 0.079 0.000 1.192 147 S HN 0.211 nan 8.310 nan 0.000 0.506 148 P HA -0.059 nan 4.420 nan 0.000 0.219 148 P C 1.302 178.412 177.300 -0.318 0.000 1.146 148 P CA 1.482 64.260 63.100 -0.536 0.000 0.808 148 P CB 0.054 31.048 31.700 -1.178 0.000 0.779 149 E N -1.664 118.429 120.200 -0.179 0.000 2.072 149 E HA -0.212 4.135 4.350 -0.004 0.000 0.191 149 E C 1.834 178.495 176.600 0.100 0.000 0.985 149 E CA 0.907 57.406 56.400 0.166 0.000 0.801 149 E CB -0.610 29.323 29.700 0.389 0.000 0.750 149 E HN 0.199 nan 8.360 nan 0.000 0.452 150 W N 1.273 122.548 121.300 -0.041 0.000 2.363 150 W HA -0.137 4.521 4.660 -0.004 0.000 0.296 150 W C 2.100 178.573 176.519 -0.076 0.000 1.212 150 W CA 2.108 59.409 57.345 -0.074 0.000 1.260 150 W CB -0.412 28.997 29.460 -0.084 0.000 1.131 150 W HN -0.000 nan 8.180 nan 0.000 0.530 151 T N 1.522 116.126 114.554 0.083 0.000 2.746 151 T HA -0.237 4.111 4.350 -0.004 0.000 0.267 151 T C 1.871 176.455 174.700 -0.193 0.000 1.039 151 T CA 1.944 64.021 62.100 -0.039 0.000 1.142 151 T CB -0.594 68.344 68.868 0.117 0.000 0.866 151 T HN 0.144 nan 8.240 nan 0.000 0.444 152 L N 0.589 121.765 121.223 -0.078 0.000 2.046 152 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 152 L C 2.882 179.691 176.870 -0.102 0.000 1.077 152 L CA 1.375 56.191 54.840 -0.040 0.000 0.747 152 L CB -0.557 41.533 42.059 0.051 0.000 0.896 152 L HN 0.307 nan 8.230 nan 0.000 0.432 153 Q N -0.435 119.254 119.800 -0.185 0.000 2.119 153 Q HA -0.255 4.083 4.340 -0.004 0.000 0.201 153 Q C 2.095 177.893 176.000 -0.337 0.000 0.972 153 Q CA 1.561 57.260 55.803 -0.173 0.000 0.847 153 Q CB -0.058 28.497 28.738 -0.305 0.000 0.903 153 Q HN 0.317 nan 8.270 nan 0.000 0.433 154 E N 0.807 120.569 120.200 -0.730 0.000 2.150 154 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 154 E C 1.806 178.123 176.600 -0.472 0.000 0.985 154 E CA 0.928 56.870 56.400 -0.763 0.000 0.814 154 E CB 0.076 29.005 29.700 -1.286 0.000 0.752 154 E HN 0.027 nan 8.360 nan 0.000 0.466 155 R N -0.788 119.431 120.500 -0.470 0.000 2.092 155 R HA -0.087 4.250 4.340 -0.004 0.000 0.231 155 R C 1.872 177.956 176.300 -0.360 0.000 1.119 155 R CA 1.677 57.397 56.100 -0.634 0.000 0.970 155 R CB -1.013 28.758 30.300 -0.882 0.000 0.864 155 R HN 0.428 nan 8.270 nan 0.000 0.440 156 W N 0.854 122.035 121.300 -0.198 0.000 2.355 156 W HA -0.168 4.491 4.660 -0.003 0.000 0.309 156 W C 1.819 178.361 176.519 0.039 0.000 1.206 156 W CA 1.809 59.184 57.345 0.052 0.000 1.284 156 W CB -0.098 29.449 29.460 0.145 0.000 1.145 156 W HN 0.009 nan 8.180 nan 0.000 0.502 157 R N -0.049 120.623 120.500 0.286 0.000 2.096 157 R HA -0.126 4.212 4.340 -0.004 0.000 0.235 157 R C 2.422 178.641 176.300 -0.136 0.000 1.127 157 R CA 1.553 57.730 56.100 0.129 0.000 0.968 157 R CB -0.876 29.442 30.300 0.029 0.000 0.861 157 R HN 0.252 nan 8.270 nan 0.000 0.440 158 A N 0.524 123.184 122.820 -0.266 0.000 1.898 158 A HA -0.135 4.183 4.320 -0.004 0.000 0.216 158 A C 1.788 179.192 177.584 -0.299 0.000 1.181 158 A CA 1.143 52.978 52.037 -0.335 0.000 0.620 158 A CB -0.500 18.190 19.000 -0.516 0.000 0.819 158 A HN 0.178 nan 8.150 nan 0.000 0.442 159 F N 0.220 119.997 119.950 -0.287 0.000 2.186 159 F HA -0.023 4.501 4.527 -0.004 0.000 0.299 159 F C 2.776 178.392 175.800 -0.307 0.000 1.090 159 F CA 0.467 58.294 58.000 -0.288 0.000 1.307 159 F CB -0.825 37.976 39.000 -0.332 0.000 1.019 159 F HN 0.258 nan 8.300 nan 0.000 0.489 160 A N -0.038 122.615 122.820 -0.279 0.000 1.902 160 A HA -0.060 4.258 4.320 -0.004 0.000 0.217 160 A C 2.453 180.010 177.584 -0.045 0.000 1.181 160 A CA 1.804 53.658 52.037 -0.305 0.000 0.623 160 A CB -1.249 17.385 19.000 -0.610 0.000 0.818 160 A HN 0.290 nan 8.150 nan 0.000 0.443 161 A N -0.357 122.429 122.820 -0.056 0.000 1.898 161 A HA -0.157 4.161 4.320 -0.004 0.000 0.216 161 A C 1.907 179.480 177.584 -0.019 0.000 1.181 161 A CA 1.525 53.549 52.037 -0.022 0.000 0.620 161 A CB -0.546 18.427 19.000 -0.046 0.000 0.819 161 A HN 0.605 nan 8.150 nan 0.000 0.442 162 E N -0.105 120.085 120.200 -0.016 0.000 2.160 162 E HA -0.175 4.172 4.350 -0.004 0.000 0.195 162 E C 1.100 177.714 176.600 0.024 0.000 0.991 162 E CA 1.142 57.549 56.400 0.011 0.000 0.810 162 E CB -0.080 29.657 29.700 0.062 0.000 0.742 162 E HN 0.627 nan 8.360 nan 0.000 0.466 163 E N -0.537 119.693 120.200 0.050 0.000 2.476 163 E HA 0.053 4.401 4.350 -0.004 0.000 0.191 163 E C 0.738 177.385 176.600 0.078 0.000 1.064 163 E CA 0.417 56.876 56.400 0.099 0.000 0.866 163 E CB 0.792 30.585 29.700 0.156 0.000 0.952 163 E HN 0.330 nan 8.360 nan 0.000 0.492 164 G N 1.463 110.239 108.800 -0.039 0.000 2.182 164 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.248 164 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.248 164 G C -0.075 174.512 174.900 -0.521 0.000 1.042 164 G CA -0.215 44.738 45.100 -0.244 0.000 0.775 164 G HN 0.238 nan 8.290 nan 0.000 0.501 165 F N 0.950 120.890 119.950 -0.018 0.000 2.566 165 F HA 0.318 4.843 4.527 -0.003 0.000 0.352 165 F C -1.685 174.121 175.800 0.009 0.000 1.534 165 F CA -1.838 56.164 58.000 0.003 0.000 1.097 165 F CB 1.555 40.557 39.000 0.004 0.000 1.488 165 F HN 0.022 nan 8.300 nan 0.000 0.562 166 P HA 0.124 nan 4.420 nan 0.000 0.267 166 P C -0.329 177.061 177.300 0.150 0.000 1.200 166 P CA 0.294 63.447 63.100 0.088 0.000 0.772 166 P CB 2.027 33.747 31.700 0.033 0.000 0.855 167 V N -0.246 119.771 119.914 0.171 0.000 2.919 167 V HA 0.482 4.600 4.120 -0.004 0.000 0.316 167 V C -0.066 176.114 176.094 0.143 0.000 1.077 167 V CA -1.252 61.179 62.300 0.218 0.000 0.977 167 V CB 1.648 33.698 31.823 0.378 0.000 1.039 167 V HN 0.532 nan 8.190 nan 0.000 0.441 168 E N 2.541 122.825 120.200 0.141 0.000 2.265 168 E HA 0.235 4.582 4.350 -0.004 0.000 0.272 168 E C 0.064 176.706 176.600 0.070 0.000 1.067 168 E CA -0.335 56.123 56.400 0.097 0.000 0.900 168 E CB 0.587 30.349 29.700 0.104 0.000 1.017 168 E HN 0.705 nan 8.360 nan 0.000 0.431 169 R N 3.027 123.548 120.500 0.035 0.000 2.340 169 R HA 0.229 4.567 4.340 -0.004 0.000 0.300 169 R C 0.450 176.761 176.300 0.018 0.000 1.069 169 R CA 0.867 56.971 56.100 0.006 0.000 0.984 169 R CB 0.548 30.853 30.300 0.008 0.000 1.003 169 R HN 0.813 nan 8.270 nan 0.000 0.459 170 G N 4.313 113.120 108.800 0.011 0.000 2.305 170 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.287 170 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.287 170 G C 0.530 175.441 174.900 0.018 0.000 1.036 170 G CA 0.399 45.507 45.100 0.012 0.000 0.887 170 G HN 0.673 nan 8.290 nan 0.000 0.505 171 L N -0.902 120.356 121.223 0.057 0.000 2.056 171 L HA -0.087 4.250 4.340 -0.004 0.000 0.207 171 L C 2.509 179.424 176.870 0.075 0.000 1.078 171 L CA 2.104 56.995 54.840 0.086 0.000 0.749 171 L CB -0.317 41.837 42.059 0.159 0.000 0.901 171 L HN 0.636 nan 8.230 nan 0.000 0.433 172 H N -0.333 118.722 119.070 -0.025 0.000 2.321 172 H HA -0.183 4.371 4.556 -0.003 0.000 0.300 172 H C 2.042 177.264 175.328 -0.176 0.000 1.087 172 H CA 1.588 57.576 56.048 -0.100 0.000 1.319 172 H CB 0.339 29.934 29.762 -0.279 0.000 1.379 172 H HN 0.468 nan 8.280 nan 0.000 0.501 173 A N 1.322 124.041 122.820 -0.168 0.000 1.902 173 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 173 A C 2.449 179.893 177.584 -0.234 0.000 1.181 173 A CA 1.771 53.664 52.037 -0.239 0.000 0.623 173 A CB -0.533 18.395 19.000 -0.120 0.000 0.818 173 A HN 0.490 nan 8.150 nan 0.000 0.443 174 K N -0.805 119.505 120.400 -0.150 0.000 2.026 174 K HA -0.180 4.138 4.320 -0.004 0.000 0.208 174 K C 2.201 178.681 176.600 -0.202 0.000 1.048 174 K CA 1.214 57.424 56.287 -0.128 0.000 0.929 174 K CB -0.206 32.261 32.500 -0.055 0.000 0.713 174 K HN 0.258 nan 8.250 nan 0.000 0.439 175 R N 0.809 121.170 120.500 -0.233 0.000 2.091 175 R HA -0.105 4.233 4.340 -0.004 0.000 0.238 175 R C 2.434 178.382 176.300 -0.587 0.000 1.136 175 R CA 1.157 57.033 56.100 -0.374 0.000 0.959 175 R CB -0.772 29.376 30.300 -0.254 0.000 0.856 175 R HN 0.333 nan 8.270 nan 0.000 0.437 176 L N 1.008 121.896 121.223 -0.559 0.000 2.083 176 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 176 L C 2.371 178.971 176.870 -0.450 0.000 1.083 176 L CA 1.300 55.793 54.840 -0.577 0.000 0.752 176 L CB -0.347 41.260 42.059 -0.754 0.000 0.899 176 L HN 0.037 nan 8.230 nan 0.000 0.433 177 K N 0.285 120.476 120.400 -0.348 0.000 2.057 177 K HA -0.136 4.182 4.320 -0.004 0.000 0.206 177 K C 1.879 178.328 176.600 -0.251 0.000 1.050 177 K CA 1.252 57.397 56.287 -0.237 0.000 0.935 177 K CB -0.406 32.000 32.500 -0.158 0.000 0.715 177 K HN 0.427 nan 8.250 nan 0.000 0.439 178 E N 0.740 120.758 120.200 -0.304 0.000 2.058 178 E HA -0.136 4.211 4.350 -0.004 0.000 0.194 178 E C 2.092 178.407 176.600 -0.475 0.000 0.997 178 E CA 1.251 57.500 56.400 -0.250 0.000 0.801 178 E CB -0.181 29.439 29.700 -0.133 0.000 0.746 178 E HN -0.054 nan 8.360 nan 0.000 0.450 179 V N 1.463 120.764 119.914 -1.022 0.000 2.343 179 V HA -0.283 3.835 4.120 -0.004 0.000 0.247 179 V C 2.376 178.195 176.094 -0.458 0.000 1.051 179 V CA 2.134 63.739 62.300 -1.157 0.000 1.036 179 V CB -0.518 30.454 31.823 -1.418 0.000 0.654 179 V HN 0.304 nan 8.190 nan 0.000 0.451 180 E N 0.037 120.040 120.200 -0.329 0.000 2.085 180 E HA -0.245 4.103 4.350 -0.004 0.000 0.194 180 E C 2.215 178.762 176.600 -0.089 0.000 0.994 180 E CA 1.402 57.712 56.400 -0.151 0.000 0.801 180 E CB -0.036 29.596 29.700 -0.113 0.000 0.743 180 E HN 0.621 nan 8.360 nan 0.000 0.453 181 E N 0.292 120.440 120.200 -0.086 0.000 2.085 181 E HA -0.221 4.127 4.350 -0.004 0.000 0.194 181 E C 2.039 178.643 176.600 0.007 0.000 0.994 181 E CA 1.112 57.497 56.400 -0.025 0.000 0.801 181 E CB -0.313 29.384 29.700 -0.006 0.000 0.743 181 E HN 0.402 nan 8.360 nan 0.000 0.453 182 A N 1.468 124.306 122.820 0.030 0.000 1.898 182 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 182 A C 2.413 180.023 177.584 0.043 0.000 1.181 182 A CA 0.972 53.058 52.037 0.082 0.000 0.620 182 A CB -0.723 18.418 19.000 0.235 0.000 0.819 182 A HN 0.149 nan 8.150 nan 0.000 0.442 183 L N -0.998 120.232 121.223 0.011 0.000 2.079 183 L HA -0.227 4.110 4.340 -0.004 0.000 0.210 183 L C 2.860 179.744 176.870 0.024 0.000 1.081 183 L CA 1.564 56.417 54.840 0.023 0.000 0.752 183 L CB -0.523 41.547 42.059 0.018 0.000 0.896 183 L HN 0.361 nan 8.230 nan 0.000 0.433 184 R N -0.251 120.258 120.500 0.014 0.000 2.080 184 R HA -0.195 4.143 4.340 -0.004 0.000 0.236 184 R C 2.454 178.764 176.300 0.018 0.000 1.137 184 R CA 1.619 57.728 56.100 0.016 0.000 0.943 184 R CB -0.426 29.880 30.300 0.009 0.000 0.846 184 R HN 0.250 nan 8.270 nan 0.000 0.431 185 R N 1.054 121.565 120.500 0.018 0.000 2.105 185 R HA -0.115 4.223 4.340 -0.004 0.000 0.239 185 R C 1.806 178.117 176.300 0.019 0.000 1.135 185 R CA 1.324 57.434 56.100 0.017 0.000 0.967 185 R CB -0.174 30.137 30.300 0.019 0.000 0.861 185 R HN 0.226 nan 8.270 nan 0.000 0.442 186 L N -0.330 120.908 121.223 0.025 0.000 2.599 186 L HA 0.169 4.506 4.340 -0.004 0.000 0.230 186 L C 1.061 177.946 176.870 0.025 0.000 1.141 186 L CA 0.515 55.371 54.840 0.026 0.000 0.877 186 L CB 0.173 42.252 42.059 0.034 0.000 1.009 186 L HN 0.587 nan 8.230 nan 0.000 0.447 187 G N 0.121 108.935 108.800 0.024 0.000 2.160 187 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.244 187 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.244 187 G C 0.418 175.336 174.900 0.029 0.000 1.022 187 G CA -0.061 45.053 45.100 0.024 0.000 0.741 187 G HN 0.175 nan 8.290 nan 0.000 0.508 188 L N -0.178 121.065 121.223 0.034 0.000 2.592 188 L HA 0.309 4.647 4.340 -0.004 0.000 0.227 188 L C 1.509 178.403 176.870 0.041 0.000 1.127 188 L CA 0.828 55.691 54.840 0.039 0.000 0.884 188 L CB -0.680 41.408 42.059 0.048 0.000 1.065 188 L HN 0.482 nan 8.230 nan 0.000 0.457 189 K N 0.374 120.795 120.400 0.036 0.000 3.730 189 K HA -0.166 4.152 4.320 -0.004 0.000 0.276 189 K C -2.161 174.465 176.600 0.044 0.000 0.904 189 K CA -0.094 56.215 56.287 0.036 0.000 0.741 189 K CB -1.377 31.144 32.500 0.035 0.000 1.542 189 K HN 0.263 nan 8.250 nan 0.000 0.446 190 P HA 0.007 nan 4.420 nan 0.000 0.268 190 P C -0.477 176.860 177.300 0.061 0.000 1.205 190 P CA 0.330 63.467 63.100 0.062 0.000 0.771 190 P CB 0.753 32.493 31.700 0.066 0.000 0.858 191 R N 1.756 122.296 120.500 0.068 0.000 2.532 191 R HA 0.473 4.811 4.340 -0.004 0.000 0.297 191 R C -0.437 175.902 176.300 0.065 0.000 0.984 191 R CA -0.436 55.699 56.100 0.059 0.000 0.884 191 R CB 1.741 32.071 30.300 0.049 0.000 1.182 191 R HN 0.393 nan 8.270 nan 0.000 0.442 192 T N 3.681 118.273 114.554 0.063 0.000 2.823 192 T HA 0.643 4.991 4.350 -0.004 0.000 0.279 192 T C 0.011 174.715 174.700 0.006 0.000 0.998 192 T CA -0.829 61.300 62.100 0.048 0.000 0.994 192 T CB 1.766 70.700 68.868 0.110 0.000 0.960 192 T HN 0.590 nan 8.240 nan 0.000 0.448 193 R N 1.158 121.634 120.500 -0.041 0.000 2.739 193 R HA 0.526 4.864 4.340 -0.004 0.000 0.271 193 R C -1.209 175.042 176.300 -0.081 0.000 1.010 193 R CA -1.045 55.032 56.100 -0.038 0.000 0.897 193 R CB 1.589 31.884 30.300 -0.008 0.000 1.236 193 R HN 0.595 nan 8.270 nan 0.000 0.466 194 E N 1.675 121.843 120.200 -0.055 0.000 2.259 194 E HA 0.146 4.494 4.350 -0.004 0.000 0.281 194 E C 0.288 176.888 176.600 0.000 0.000 1.037 194 E CA -0.566 55.803 56.400 -0.050 0.000 0.854 194 E CB 1.395 31.080 29.700 -0.025 0.000 1.051 194 E HN 0.572 nan 8.360 nan 0.000 0.409 195 V N 1.214 121.152 119.914 0.040 0.000 3.605 195 V HA 0.604 4.722 4.120 -0.004 0.000 0.284 195 V C 0.240 176.373 176.094 0.065 0.000 1.386 195 V CA 0.369 62.702 62.300 0.056 0.000 1.053 195 V CB 0.052 31.915 31.823 0.067 0.000 0.857 195 V HN 0.571 nan 8.190 nan 0.000 0.436 196 A N 0.486 123.386 122.820 0.135 0.000 2.589 196 A HA 0.868 5.186 4.320 -0.004 0.000 0.296 196 A C -0.805 176.980 177.584 0.336 0.000 1.062 196 A CA -0.755 51.387 52.037 0.175 0.000 0.686 196 A CB 1.913 20.942 19.000 0.048 0.000 1.282 196 A HN 0.388 nan 8.150 nan 0.000 0.404 197 R N 0.782 121.497 120.500 0.360 0.000 2.548 197 R HA 0.646 4.983 4.340 -0.004 0.000 0.280 197 R C -1.757 174.784 176.300 0.402 0.000 1.061 197 R CA -0.396 55.873 56.100 0.282 0.000 0.915 197 R CB 1.358 31.719 30.300 0.101 0.000 1.210 197 R HN 1.278 nan 8.270 nan 0.000 0.442 198 W N 2.194 123.499 121.300 0.008 0.000 2.959 198 W HA 0.561 5.220 4.660 -0.003 0.000 0.358 198 W C -1.941 174.594 176.519 0.027 0.000 1.228 198 W CA -1.204 56.147 57.345 0.009 0.000 1.183 198 W CB 0.914 30.373 29.460 -0.001 0.000 1.467 198 W HN 0.481 nan 8.180 nan 0.000 0.578 199 R N 1.773 122.349 120.500 0.126 0.000 2.599 199 R HA 0.477 4.814 4.340 -0.004 0.000 0.295 199 R C -0.693 175.680 176.300 0.121 0.000 0.963 199 R CA -0.419 55.691 56.100 0.017 0.000 0.883 199 R CB 1.891 32.214 30.300 0.039 0.000 1.171 199 R HN 0.717 nan 8.270 nan 0.000 0.450 200 E N 2.457 122.695 120.200 0.063 0.000 2.410 200 E HA 0.381 4.729 4.350 -0.004 0.000 0.269 200 E C -1.159 175.456 176.600 0.025 0.000 0.937 200 E CA -1.078 55.385 56.400 0.105 0.000 0.793 200 E CB 2.273 32.080 29.700 0.179 0.000 1.314 200 E HN 0.452 nan 8.360 nan 0.000 0.447 201 E N 0.436 120.629 120.200 -0.012 0.000 2.195 201 E HA 0.543 4.890 4.350 -0.004 0.000 0.271 201 E C -0.921 175.555 176.600 -0.207 0.000 0.923 201 E CA -0.848 55.486 56.400 -0.110 0.000 0.790 201 E CB 2.389 32.041 29.700 -0.081 0.000 1.155 201 E HN 0.294 nan 8.360 nan 0.000 0.402 202 R N 0.419 120.620 120.500 -0.498 0.000 2.740 202 R HA 0.391 4.729 4.340 -0.004 0.000 0.273 202 R C -1.211 174.536 176.300 -0.921 0.000 0.998 202 R CA -0.406 55.352 56.100 -0.570 0.000 0.900 202 R CB 1.800 31.826 30.300 -0.457 0.000 1.223 202 R HN 0.650 nan 8.270 nan 0.000 0.466 203 T N -0.213 114.089 114.554 -0.420 0.000 2.940 203 T HA 0.464 4.811 4.350 -0.004 0.000 0.288 203 T C -2.174 172.575 174.700 0.082 0.000 1.033 203 T CA -2.102 59.886 62.100 -0.187 0.000 1.033 203 T CB 1.975 70.819 68.868 -0.040 0.000 1.079 203 T HN 0.300 nan 8.240 nan 0.000 0.496 204 P HA -0.076 nan 4.420 nan 0.000 0.215 204 P C 1.669 178.999 177.300 0.050 0.000 1.153 204 P CA 0.893 64.134 63.100 0.234 0.000 0.853 204 P CB 0.070 31.871 31.700 0.169 0.000 0.788 205 R N 0.368 120.898 120.500 0.050 0.000 2.091 205 R HA -0.196 4.142 4.340 -0.004 0.000 0.238 205 R C 1.969 178.320 176.300 0.084 0.000 1.136 205 R CA 1.780 57.916 56.100 0.060 0.000 0.959 205 R CB -0.385 30.017 30.300 0.169 0.000 0.856 205 R HN 0.214 nan 8.270 nan 0.000 0.437 206 E N -0.340 119.905 120.200 0.076 0.000 2.072 206 E HA -0.139 4.208 4.350 -0.004 0.000 0.191 206 E C 1.958 178.614 176.600 0.093 0.000 0.985 206 E CA 1.089 57.536 56.400 0.078 0.000 0.801 206 E CB -0.083 29.639 29.700 0.037 0.000 0.750 206 E HN 0.471 nan 8.360 nan 0.000 0.452 207 A N 1.015 123.899 122.820 0.106 0.000 1.902 207 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 207 A C 2.166 179.799 177.584 0.082 0.000 1.181 207 A CA 1.032 53.157 52.037 0.147 0.000 0.623 207 A CB -0.588 18.538 19.000 0.211 0.000 0.818 207 A HN 0.127 nan 8.150 nan 0.000 0.443 208 L N -0.754 120.439 121.223 -0.050 0.000 2.056 208 L HA -0.196 4.142 4.340 -0.004 0.000 0.207 208 L C 2.573 179.485 176.870 0.071 0.000 1.078 208 L CA 1.605 56.319 54.840 -0.209 0.000 0.749 208 L CB -0.528 40.972 42.059 -0.932 0.000 0.901 208 L HN 0.457 nan 8.230 nan 0.000 0.433 209 E N 0.036 120.348 120.200 0.187 0.000 2.110 209 E HA -0.214 4.133 4.350 -0.004 0.000 0.193 209 E C 2.306 179.001 176.600 0.158 0.000 0.988 209 E CA 1.071 57.635 56.400 0.273 0.000 0.804 209 E CB -0.178 29.663 29.700 0.235 0.000 0.745 209 E HN 0.505 nan 8.360 nan 0.000 0.458 210 A N 0.991 123.873 122.820 0.105 0.000 1.933 210 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 210 A C 2.150 179.740 177.584 0.011 0.000 1.175 210 A CA 1.076 53.123 52.037 0.017 0.000 0.628 210 A CB -0.513 18.522 19.000 0.059 0.000 0.814 210 A HN 0.123 nan 8.150 nan 0.000 0.444 211 L N -1.245 120.036 121.223 0.097 0.000 2.044 211 L HA -0.112 4.226 4.340 -0.004 0.000 0.205 211 L C 2.862 179.836 176.870 0.173 0.000 1.075 211 L CA 1.344 56.197 54.840 0.021 0.000 0.747 211 L CB -0.549 41.517 42.059 0.013 0.000 0.903 211 L HN 0.433 nan 8.230 nan 0.000 0.435 212 S N 0.001 115.865 115.700 0.273 0.000 2.374 212 S HA -0.235 4.232 4.470 -0.004 0.000 0.227 212 S C 1.676 176.475 174.600 0.333 0.000 1.037 212 S CA 1.643 60.070 58.200 0.379 0.000 1.024 212 S CB -0.183 63.273 63.200 0.427 0.000 0.861 212 S HN 0.461 nan 8.310 nan 0.000 0.456 213 E N 0.274 120.567 120.200 0.155 0.000 2.502 213 E HA 0.130 4.478 4.350 -0.004 0.000 0.194 213 E C 0.060 176.625 176.600 -0.059 0.000 1.062 213 E CA -0.128 56.303 56.400 0.051 0.000 0.867 213 E CB 0.029 29.742 29.700 0.021 0.000 0.888 213 E HN 0.404 nan 8.360 nan 0.000 0.510 214 R N 0.189 120.619 120.500 -0.116 0.000 3.333 214 R HA -0.213 4.124 4.340 -0.004 0.000 0.256 214 R C 0.599 176.737 176.300 -0.269 0.000 1.010 214 R CA 0.166 56.093 56.100 -0.289 0.000 0.680 214 R CB -2.311 27.765 30.300 -0.373 0.000 1.102 214 R HN 0.304 nan 8.270 nan 0.000 0.440 215 L N -0.611 120.428 121.223 -0.307 0.000 2.478 215 L HA -0.000 4.338 4.340 -0.004 0.000 0.223 215 L C 0.459 177.076 176.870 -0.420 0.000 1.140 215 L CA 0.863 55.497 54.840 -0.343 0.000 0.842 215 L CB -0.081 41.727 42.059 -0.418 0.000 0.953 215 L HN 0.164 nan 8.230 nan 0.000 0.452 216 Y N -0.733 119.397 120.300 -0.283 0.000 2.342 216 Y HA 0.100 4.649 4.550 -0.002 0.000 0.334 216 Y C 1.664 177.351 175.900 -0.355 0.000 1.067 216 Y CA -0.668 57.245 58.100 -0.312 0.000 1.128 216 Y CB 1.434 39.544 38.460 -0.584 0.000 1.200 216 Y HN -0.063 nan 8.280 nan 0.000 0.464 217 S N 2.344 118.082 115.700 0.063 0.000 2.387 217 S HA -0.302 4.165 4.470 -0.004 0.000 0.230 217 S C 1.762 176.382 174.600 0.032 0.000 1.035 217 S CA 1.728 59.963 58.200 0.058 0.000 1.014 217 S CB -1.132 62.180 63.200 0.187 0.000 0.836 217 S HN 0.746 nan 8.310 nan 0.000 0.466 218 F N 3.305 123.298 119.950 0.072 0.000 2.408 218 F HA 0.068 4.593 4.527 -0.003 0.000 0.300 218 F C 2.091 177.873 175.800 -0.029 0.000 1.090 218 F CA 0.990 59.019 58.000 0.047 0.000 1.427 218 F CB -1.395 37.624 39.000 0.031 0.000 1.070 218 F HN 0.346 nan 8.300 nan 0.000 0.549 219 T N -3.094 111.021 114.554 -0.731 0.000 3.086 219 T HA 0.133 4.481 4.350 -0.004 0.000 0.250 219 T C 1.237 175.799 174.700 -0.230 0.000 1.074 219 T CA 0.062 61.730 62.100 -0.721 0.000 0.988 219 T CB -0.250 67.925 68.868 -1.155 0.000 0.988 219 T HN 0.539 nan 8.240 nan 0.000 0.530 220 Q N 0.395 120.108 119.800 -0.145 0.000 2.360 220 Q HA 0.310 4.648 4.340 -0.004 0.000 0.202 220 Q C 2.197 178.186 176.000 -0.018 0.000 0.915 220 Q CA 0.305 56.049 55.803 -0.098 0.000 0.943 220 Q CB 0.206 28.885 28.738 -0.098 0.000 1.064 220 Q HN 0.653 nan 8.270 nan 0.000 0.511 221 G N 0.279 109.114 108.800 0.059 0.000 2.539 221 G HA2 0.019 3.976 3.960 -0.004 0.000 0.215 221 G HA3 0.019 3.976 3.960 -0.004 0.000 0.215 221 G C 0.396 175.316 174.900 0.035 0.000 1.141 221 G CA -0.127 45.018 45.100 0.076 0.000 0.806 221 G HN 0.081 nan 8.290 nan 0.000 0.533 222 L N 1.718 122.955 121.223 0.023 0.000 2.456 222 L HA 0.294 4.632 4.340 -0.004 0.000 0.272 222 L C -1.866 174.866 176.870 -0.231 0.000 1.189 222 L CA -1.172 53.554 54.840 -0.189 0.000 0.846 222 L CB 0.770 42.798 42.059 -0.053 0.000 1.111 222 L HN -0.060 nan 8.230 nan 0.000 0.475 223 P HA 0.040 nan 4.420 nan 0.000 0.269 223 P C 0.289 177.515 177.300 -0.123 0.000 1.209 223 P CA -0.279 62.688 63.100 -0.223 0.000 0.776 223 P CB 0.693 32.245 31.700 -0.247 0.000 0.876 224 E N 4.874 125.049 120.200 -0.042 0.000 2.065 224 E HA -0.201 4.147 4.350 -0.004 0.000 0.201 224 E C -0.817 175.808 176.600 0.042 0.000 1.016 224 E CA 2.477 58.891 56.400 0.024 0.000 0.818 224 E CB -1.926 27.787 29.700 0.021 0.000 0.749 224 E HN 0.406 nan 8.360 nan 0.000 0.453 225 P HA -0.155 nan 4.420 nan 0.000 0.216 225 P C 1.410 178.708 177.300 -0.002 0.000 1.150 225 P CA 1.400 64.505 63.100 0.008 0.000 0.843 225 P CB 0.019 31.724 31.700 0.008 0.000 0.787 226 V N -0.977 118.910 119.914 -0.045 0.000 2.427 226 V HA -0.257 3.860 4.120 -0.004 0.000 0.248 226 V C 2.460 178.541 176.094 -0.023 0.000 1.051 226 V CA 1.769 64.028 62.300 -0.069 0.000 1.048 226 V CB -1.461 30.211 31.823 -0.252 0.000 0.666 226 V HN 0.304 nan 8.190 nan 0.000 0.456 227 H N 0.575 119.614 119.070 -0.052 0.000 2.387 227 H HA -0.140 4.414 4.556 -0.004 0.000 0.299 227 H C 2.248 177.624 175.328 0.081 0.000 1.090 227 H CA 1.629 57.721 56.048 0.073 0.000 1.332 227 H CB 0.213 30.062 29.762 0.145 0.000 1.386 227 H HN 0.411 nan 8.280 nan 0.000 0.516 228 A N 1.556 124.384 122.820 0.014 0.000 1.877 228 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 228 A C 2.580 180.117 177.584 -0.077 0.000 1.186 228 A CA 1.302 53.314 52.037 -0.042 0.000 0.620 228 A CB -0.484 18.520 19.000 0.007 0.000 0.822 228 A HN 0.413 nan 8.150 nan 0.000 0.443 229 R N -0.576 119.882 120.500 -0.070 0.000 2.096 229 R HA -0.005 4.333 4.340 -0.004 0.000 0.235 229 R C 0.879 177.079 176.300 -0.167 0.000 1.127 229 R CA 0.804 56.847 56.100 -0.094 0.000 0.968 229 R CB -0.641 29.616 30.300 -0.071 0.000 0.861 229 R HN 0.389 nan 8.270 nan 0.000 0.440 233 R N 0.911 121.284 120.500 -0.212 0.000 2.096 233 R HA -0.064 4.274 4.340 -0.004 0.000 0.235 233 R C 2.336 178.453 176.300 -0.305 0.000 1.127 233 R CA 1.249 57.099 56.100 -0.416 0.000 0.968 233 R CB -0.140 29.578 30.300 -0.969 0.000 0.861 233 R HN 0.059 nan 8.270 nan 0.000 0.440 234 L N -0.518 120.587 121.223 -0.196 0.000 2.072 234 L HA -0.055 4.283 4.340 -0.004 0.000 0.205 234 L C 1.686 178.696 176.870 0.233 0.000 1.079 234 L CA 1.554 56.483 54.840 0.148 0.000 0.752 234 L CB -0.409 41.764 42.059 0.190 0.000 0.906 234 L HN 0.123 nan 8.230 nan 0.000 0.436 235 W N -0.287 121.085 121.300 0.120 0.000 2.358 235 W HA -0.176 4.481 4.660 -0.005 0.000 0.303 235 W C 2.572 179.171 176.519 0.132 0.000 1.208 235 W CA 2.170 59.591 57.345 0.127 0.000 1.274 235 W CB -0.571 28.931 29.460 0.070 0.000 1.138 235 W HN 0.269 nan 8.180 nan 0.000 0.515 236 A N -1.207 121.801 122.820 0.314 0.000 1.898 236 A HA -0.226 4.092 4.320 -0.004 0.000 0.216 236 A C 1.614 179.335 177.584 0.228 0.000 1.181 236 A CA 1.463 53.631 52.037 0.219 0.000 0.620 236 A CB -1.465 17.621 19.000 0.144 0.000 0.819 236 A HN 0.498 nan 8.150 nan 0.000 0.442 237 W N 0.654 122.014 121.300 0.100 0.000 2.355 237 W HA -0.127 4.531 4.660 -0.004 0.000 0.309 237 W C 2.470 179.041 176.519 0.087 0.000 1.206 237 W CA 2.324 59.744 57.345 0.126 0.000 1.284 237 W CB -0.190 29.417 29.460 0.246 0.000 1.145 237 W HN 0.354 nan 8.180 nan 0.000 0.502 238 A N 0.237 123.255 122.820 0.329 0.000 1.883 238 A HA -0.258 4.060 4.320 -0.004 0.000 0.217 238 A C 1.779 179.356 177.584 -0.013 0.000 1.186 238 A CA 2.089 54.196 52.037 0.116 0.000 0.624 238 A CB -1.049 18.007 19.000 0.092 0.000 0.822 238 A HN 0.450 nan 8.150 nan 0.000 0.444 239 E N -0.458 119.784 120.200 0.070 0.000 2.085 239 E HA -0.140 4.208 4.350 -0.004 0.000 0.194 239 E C 2.266 178.853 176.600 -0.023 0.000 0.994 239 E CA 1.214 57.650 56.400 0.061 0.000 0.801 239 E CB -0.266 29.508 29.700 0.125 0.000 0.743 239 E HN 0.633 nan 8.360 nan 0.000 0.453 240 A N 0.996 123.774 122.820 -0.071 0.000 1.872 240 A HA -0.154 4.163 4.320 -0.004 0.000 0.214 240 A C 1.882 179.323 177.584 -0.238 0.000 1.187 240 A CA 1.192 53.148 52.037 -0.135 0.000 0.614 240 A CB -0.145 18.775 19.000 -0.134 0.000 0.826 240 A HN 0.060 nan 8.150 nan 0.000 0.442 241 E N -0.500 119.439 120.200 -0.435 0.000 2.318 241 E HA 0.113 4.460 4.350 -0.004 0.000 0.193 241 E C 1.665 178.084 176.600 -0.302 0.000 0.998 241 E CA 0.514 56.614 56.400 -0.499 0.000 0.859 241 E CB 0.011 29.083 29.700 -1.046 0.000 0.812 241 E HN 0.640 nan 8.360 nan 0.000 0.492 242 L N -1.026 120.070 121.223 -0.212 0.000 2.575 242 L HA 0.234 4.572 4.340 -0.004 0.000 0.228 242 L C 1.629 178.473 176.870 -0.043 0.000 1.075 242 L CA 0.422 55.202 54.840 -0.101 0.000 0.867 242 L CB 0.108 42.135 42.059 -0.054 0.000 1.097 242 L HN 0.204 nan 8.230 nan 0.000 0.485 243 G N 0.746 109.523 108.800 -0.037 0.000 3.879 243 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.318 243 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.318 243 G C 0.208 175.125 174.900 0.028 0.000 1.344 243 G CA 0.435 45.532 45.100 -0.004 0.000 1.024 243 G HN 0.354 nan 8.290 nan 0.000 0.681 244 D N 2.260 122.681 120.400 0.035 0.000 2.374 244 D HA 0.434 5.072 4.640 -0.004 0.000 0.240 244 D C 1.782 178.126 176.300 0.074 0.000 1.229 244 D CA -0.164 53.868 54.000 0.054 0.000 0.895 244 D CB 0.095 40.925 40.800 0.049 0.000 1.046 244 D HN 0.350 nan 8.370 nan 0.000 0.498 245 L N 2.367 123.643 121.223 0.088 0.000 2.610 245 L HA 0.060 4.398 4.340 -0.004 0.000 0.232 245 L C 0.851 177.782 176.870 0.102 0.000 1.149 245 L CA 0.404 55.305 54.840 0.102 0.000 0.872 245 L CB 0.100 42.233 42.059 0.124 0.000 0.992 245 L HN 0.278 nan 8.230 nan 0.000 0.447 246 D N 0.107 120.559 120.400 0.086 0.000 2.395 246 D HA 0.041 4.679 4.640 -0.004 0.000 0.213 246 D C 0.765 177.095 176.300 0.050 0.000 1.110 246 D CA 0.085 54.124 54.000 0.066 0.000 0.835 246 D CB 0.441 41.277 40.800 0.061 0.000 0.965 246 D HN 0.173 nan 8.370 nan 0.000 0.505 247 R N 2.554 123.096 120.500 0.070 0.000 2.234 247 R HA 0.209 4.547 4.340 -0.004 0.000 0.324 247 R C -2.546 173.795 176.300 0.069 0.000 1.054 247 R CA -1.165 54.976 56.100 0.068 0.000 0.912 247 R CB 0.952 31.303 30.300 0.086 0.000 1.030 247 R HN -0.161 nan 8.270 nan 0.000 0.455 248 P HA 0.140 nan 4.420 nan 0.000 0.278 248 P C -1.247 176.048 177.300 -0.008 0.000 1.238 248 P CA -0.132 62.903 63.100 -0.108 0.000 0.794 248 P CB 0.562 32.200 31.700 -0.103 0.000 0.955 249 F N 0.190 120.161 119.950 0.035 0.000 2.603 249 F HA 0.797 5.322 4.527 -0.003 0.000 0.317 249 F C -2.899 172.920 175.800 0.032 0.000 1.066 249 F CA -3.357 54.662 58.000 0.031 0.000 0.941 249 F CB 0.772 39.792 39.000 0.034 0.000 1.291 249 F HN 0.075 nan 8.300 nan 0.000 0.472 250 P HA 0.458 nan 4.420 nan 0.000 0.282 250 P C -1.318 176.115 177.300 0.222 0.000 1.259 250 P CA -0.530 62.656 63.100 0.142 0.000 0.826 250 P CB 2.464 34.220 31.700 0.092 0.000 1.064 251 V N 0.938 120.918 119.914 0.110 0.000 2.525 251 V HA 0.265 4.382 4.120 -0.004 0.000 0.299 251 V C -0.025 176.044 176.094 -0.042 0.000 1.034 251 V CA -0.617 61.735 62.300 0.087 0.000 0.863 251 V CB 1.477 33.366 31.823 0.110 0.000 0.999 251 V HN 0.524 nan 8.190 nan 0.000 0.423 252 E N 4.550 124.706 120.200 -0.074 0.000 2.167 252 E HA 0.482 4.830 4.350 -0.004 0.000 0.284 252 E C -0.583 175.847 176.600 -0.284 0.000 1.016 252 E CA -0.142 56.161 56.400 -0.162 0.000 0.817 252 E CB 0.801 30.438 29.700 -0.105 0.000 1.080 252 E HN 0.603 nan 8.360 nan 0.000 0.397 253 K N 3.443 123.507 120.400 -0.560 0.000 2.340 253 K HA 0.593 4.911 4.320 -0.004 0.000 0.244 253 K C -0.564 175.515 176.600 -0.870 0.000 0.973 253 K CA -1.120 54.652 56.287 -0.858 0.000 0.828 253 K CB 2.354 33.938 32.500 -1.526 0.000 1.226 253 K HN 0.488 nan 8.250 nan 0.000 0.437 254 R N 1.281 121.436 120.500 -0.574 0.000 2.710 254 R HA 0.415 4.753 4.340 -0.004 0.000 0.270 254 R C -1.973 174.417 176.300 0.150 0.000 1.021 254 R CA -0.642 55.367 56.100 -0.153 0.000 0.889 254 R CB 1.188 31.436 30.300 -0.087 0.000 1.243 254 R HN 0.568 nan 8.270 nan 0.000 0.464 255 F N 3.877 123.919 119.950 0.153 0.000 2.518 255 F HA 0.495 5.020 4.527 -0.003 0.000 0.323 255 F C -1.354 174.335 175.800 -0.185 0.000 1.129 255 F CA -0.851 57.181 58.000 0.054 0.000 0.920 255 F CB 1.447 40.507 39.000 0.099 0.000 1.160 255 F HN 0.222 nan 8.300 nan 0.000 0.440 256 L N 6.185 126.876 121.223 -0.888 0.000 2.331 256 L HA 0.568 4.905 4.340 -0.004 0.000 0.275 256 L C -1.031 175.252 176.870 -0.978 0.000 1.022 256 L CA -1.074 53.211 54.840 -0.927 0.000 0.812 256 L CB 1.436 42.660 42.059 -1.392 0.000 1.257 256 L HN 0.588 nan 8.230 nan 0.000 0.435 257 L N 3.073 124.006 121.223 -0.483 0.000 2.381 257 L HA 0.543 4.880 4.340 -0.004 0.000 0.274 257 L C -0.453 176.346 176.870 -0.117 0.000 0.988 257 L CA -0.335 54.379 54.840 -0.210 0.000 0.824 257 L CB 1.601 43.669 42.059 0.014 0.000 1.263 257 L HN 0.655 nan 8.230 nan 0.000 0.410 258 R N 4.210 124.732 120.500 0.037 0.000 2.310 258 R HA 0.742 5.079 4.340 -0.004 0.000 0.324 258 R C -1.777 174.608 176.300 0.143 0.000 0.955 258 R CA -0.548 55.643 56.100 0.152 0.000 0.830 258 R CB 1.423 31.935 30.300 0.352 0.000 1.154 258 R HN 0.553 nan 8.270 nan 0.000 0.458 259 V N 3.625 123.598 119.914 0.098 0.000 2.398 259 V HA 0.420 4.538 4.120 -0.004 0.000 0.286 259 V C -0.378 175.761 176.094 0.075 0.000 1.026 259 V CA -0.435 61.912 62.300 0.080 0.000 0.868 259 V CB 1.731 33.584 31.823 0.050 0.000 0.982 259 V HN 0.813 nan 8.190 nan 0.000 0.443 260 S N 4.129 119.875 115.700 0.076 0.000 2.536 260 S HA 0.826 5.294 4.470 -0.004 0.000 0.298 260 S C -0.524 174.103 174.600 0.046 0.000 1.083 260 S CA -0.812 57.428 58.200 0.067 0.000 0.995 260 S CB 2.093 65.343 63.200 0.084 0.000 1.058 260 S HN 0.782 nan 8.310 nan 0.000 0.488 261 R N 1.717 122.241 120.500 0.039 0.000 2.628 261 R HA 0.647 4.985 4.340 -0.004 0.000 0.288 261 R C -1.502 174.818 176.300 0.032 0.000 0.980 261 R CA -0.543 55.573 56.100 0.027 0.000 0.891 261 R CB 0.458 30.773 30.300 0.025 0.000 1.188 261 R HN 0.477 nan 8.270 nan 0.000 0.450 262 L N 0.000 121.240 121.223 0.028 0.000 2.949 262 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 262 L CA 0.000 54.857 54.840 0.028 0.000 0.813 262 L CB 0.000 42.072 42.059 0.022 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502