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 3goq_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKKMGLLVMA MGTPYKEEDI ERYYTHIRRG RKPEPEMLQD LKDRYEAIGG DATA SEQUENCE ISPLAQITEQ QAHNLEQHLN EIQDEITFKA YIGLKHIEPF IEDAVAEMHK DATA SEQUENCE DGITEAVSIV LAPHFSTFSV QSYNKRAKEE AEKLGGLTIT SVESWYDEPK DATA SEQUENCE FVTYWVDRVK ETYASMPEDE RENAMLIVSA HSLPEKIKEF GDPYPDQLHE DATA SEQUENCE SAKLIAEGAG VSEYAVGWQS EGNTPDPWLG PDVQDLTRDL FEQKGYQAFV DATA SEQUENCE YVPVGFVADH LEVLYDNDYE CKVVTDDIGA SYYRPEMPNA KPEFIDALAT DATA SEQUENCE VVLKKLG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.253 176.300 -0.078 0.000 0.893 3 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 3 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 4 K N 2.253 122.594 120.400 -0.099 0.000 2.298 4 K HA 0.183 3.355 4.320 -1.915 0.000 0.280 4 K C -0.687 175.822 176.600 -0.153 0.000 1.032 4 K CA -0.258 55.964 56.287 -0.109 0.000 0.958 4 K CB 0.954 33.389 32.500 -0.108 0.000 0.978 4 K HN 0.440 nan 8.250 nan 0.000 0.472 5 K N 4.511 124.839 120.400 -0.120 0.000 2.172 5 K HA 0.252 3.424 4.320 -1.915 0.000 0.276 5 K C -0.823 175.697 176.600 -0.133 0.000 1.013 5 K CA -0.219 55.994 56.287 -0.122 0.000 0.913 5 K CB 0.741 33.205 32.500 -0.060 0.000 1.055 5 K HN 0.574 nan 8.250 nan 0.000 0.461 6 M N 2.420 121.918 119.600 -0.171 0.000 2.446 6 M HA 0.305 3.636 4.480 -1.915 0.000 0.294 6 M C -0.165 176.171 176.300 0.060 0.000 1.158 6 M CA -0.962 54.275 55.300 -0.105 0.000 0.899 6 M CB 2.280 34.736 32.600 -0.240 0.000 1.687 6 M HN 0.827 nan 8.290 nan 0.000 0.455 7 G N 1.692 110.561 108.800 0.115 0.000 2.467 7 G HA2 0.506 3.317 3.960 -1.915 0.000 0.257 7 G HA3 0.506 3.317 3.960 -1.915 0.000 0.257 7 G C -1.429 173.640 174.900 0.280 0.000 1.227 7 G CA -0.337 44.889 45.100 0.211 0.000 0.835 7 G HN 0.568 nan 8.290 nan 0.000 0.556 8 L N 3.038 124.462 121.223 0.335 0.000 2.353 8 L HA 0.492 3.683 4.340 -1.915 0.000 0.270 8 L C -0.785 176.211 176.870 0.211 0.000 1.003 8 L CA -0.982 54.004 54.840 0.243 0.000 0.862 8 L CB 1.455 43.621 42.059 0.179 0.000 1.221 8 L HN 0.372 nan 8.230 nan 0.000 0.430 9 L N 6.420 127.737 121.223 0.157 0.000 2.283 9 L HA 0.509 3.700 4.340 -1.915 0.000 0.287 9 L C -0.873 176.063 176.870 0.111 0.000 1.073 9 L CA 0.089 55.015 54.840 0.144 0.000 0.822 9 L CB 1.085 43.204 42.059 0.099 0.000 1.186 9 L HN 0.386 nan 8.230 nan 0.000 0.436 10 V N 6.953 126.933 119.914 0.110 0.000 2.370 10 V HA 0.477 3.448 4.120 -1.915 0.000 0.279 10 V C 0.329 176.485 176.094 0.104 0.000 1.029 10 V CA -0.394 61.957 62.300 0.086 0.000 0.870 10 V CB 1.234 33.090 31.823 0.054 0.000 0.984 10 V HN 0.769 nan 8.190 nan 0.000 0.451 11 M N 3.984 123.668 119.600 0.140 0.000 2.528 11 M HA 0.885 4.216 4.480 -1.915 0.000 0.321 11 M C -0.261 176.177 176.300 0.230 0.000 1.153 11 M CA -0.429 54.963 55.300 0.153 0.000 0.951 11 M CB 2.368 35.087 32.600 0.198 0.000 1.705 11 M HN 0.752 nan 8.290 nan 0.000 0.451 12 A N 1.700 124.624 122.820 0.174 0.000 2.586 12 A HA 0.581 3.752 4.320 -1.915 0.000 0.290 12 A C -0.029 177.658 177.584 0.171 0.000 1.086 12 A CA -0.698 51.496 52.037 0.263 0.000 0.665 12 A CB 1.259 20.396 19.000 0.228 0.000 1.279 12 A HN 0.943 nan 8.150 nan 0.000 0.423 13 M N 0.482 120.253 119.600 0.285 0.000 2.149 13 M HA 0.148 3.479 4.480 -1.915 0.000 0.261 13 M C 1.209 177.614 176.300 0.174 0.000 1.064 13 M CA 2.405 57.858 55.300 0.257 0.000 1.102 13 M CB -0.296 32.550 32.600 0.410 0.000 1.369 13 M HN 1.784 nan 8.290 nan 0.000 0.408 14 G N 0.254 109.140 108.800 0.143 0.000 2.699 14 G HA2 -0.122 2.689 3.960 -1.915 0.000 0.686 14 G HA3 -0.122 2.689 3.960 -1.915 0.000 0.686 14 G C -0.468 174.420 174.900 -0.019 0.000 1.301 14 G CA -0.439 44.679 45.100 0.030 0.000 0.816 14 G HN 0.490 nan 8.290 nan 0.000 0.595 15 T N -1.124 113.184 114.554 -0.410 0.000 2.883 15 T HA 0.825 4.026 4.350 -1.915 0.000 0.301 15 T C -3.103 170.979 174.700 -1.030 0.000 1.158 15 T CA -1.278 60.328 62.100 -0.823 0.000 1.007 15 T CB 2.752 71.208 68.868 -0.686 0.000 1.186 15 T HN 0.660 nan 8.240 nan 0.000 0.499 16 P HA 0.157 nan 4.420 nan 0.000 0.269 16 P C -0.247 176.647 177.300 -0.675 0.000 1.215 16 P CA -0.182 62.453 63.100 -0.777 0.000 0.780 16 P CB 0.407 31.726 31.700 -0.634 0.000 0.898 17 Y N 0.632 120.800 120.300 -0.220 0.000 2.476 17 Y HA 0.080 3.484 4.550 -1.910 0.000 0.283 17 Y C 1.448 177.264 175.900 -0.140 0.000 1.109 17 Y CA 0.839 58.845 58.100 -0.156 0.000 1.246 17 Y CB 0.147 38.541 38.460 -0.111 0.000 1.068 17 Y HN 0.352 nan 8.280 nan 0.000 0.552 18 K N -1.214 119.168 120.400 -0.030 0.000 2.548 18 K HA 0.273 3.444 4.320 -1.915 0.000 0.282 18 K C 0.298 176.828 176.600 -0.116 0.000 1.006 18 K CA -0.740 55.513 56.287 -0.056 0.000 0.892 18 K CB 1.399 33.897 32.500 -0.005 0.000 1.499 18 K HN -0.109 nan 8.250 nan 0.000 0.433 19 E N 0.712 120.852 120.200 -0.099 0.000 2.118 19 E HA -0.220 2.982 4.350 -1.915 0.000 0.195 19 E C 0.692 177.252 176.600 -0.066 0.000 0.992 19 E CA 1.885 58.221 56.400 -0.106 0.000 0.804 19 E CB 0.118 29.780 29.700 -0.062 0.000 0.741 19 E HN 0.608 nan 8.360 nan 0.000 0.458 20 E N 0.486 120.667 120.200 -0.033 0.000 2.409 20 E HA -0.124 3.077 4.350 -1.915 0.000 0.198 20 E C 1.001 177.608 176.600 0.012 0.000 1.024 20 E CA 0.865 57.262 56.400 -0.005 0.000 0.861 20 E CB 0.123 29.826 29.700 0.005 0.000 0.788 20 E HN 0.283 nan 8.360 nan 0.000 0.521 21 D N -0.217 120.179 120.400 -0.006 0.000 2.348 21 D HA 0.031 3.522 4.640 -1.915 0.000 0.211 21 D C 1.628 177.959 176.300 0.051 0.000 0.998 21 D CA 0.222 54.234 54.000 0.019 0.000 0.873 21 D CB 0.087 40.875 40.800 -0.020 0.000 0.925 21 D HN 0.232 nan 8.370 nan 0.000 0.524 22 I N 1.136 121.721 120.570 0.025 0.000 2.151 22 I HA -0.295 2.726 4.170 -1.915 0.000 0.243 22 I C 2.476 178.765 176.117 0.287 0.000 1.080 22 I CA 1.268 62.661 61.300 0.156 0.000 1.339 22 I CB -0.144 37.889 38.000 0.056 0.000 1.039 22 I HN 0.029 nan 8.210 nan 0.000 0.409 23 E N 1.694 121.991 120.200 0.162 0.000 2.033 23 E HA -0.302 2.899 4.350 -1.915 0.000 0.199 23 E C 2.391 179.103 176.600 0.187 0.000 1.011 23 E CA 2.000 58.492 56.400 0.154 0.000 0.815 23 E CB -0.115 29.640 29.700 0.091 0.000 0.755 23 E HN 0.483 nan 8.360 nan 0.000 0.451 24 R N -0.585 120.016 120.500 0.168 0.000 2.115 24 R HA -0.184 3.007 4.340 -1.915 0.000 0.230 24 R C 2.389 178.811 176.300 0.203 0.000 1.111 24 R CA 1.494 57.698 56.100 0.173 0.000 0.976 24 R CB -0.939 29.457 30.300 0.160 0.000 0.870 24 R HN 0.314 nan 8.270 nan 0.000 0.445 25 Y N 1.161 121.497 120.300 0.061 0.000 2.145 25 Y HA -0.215 3.189 4.550 -1.911 0.000 0.286 25 Y C 1.627 177.450 175.900 -0.128 0.000 1.145 25 Y CA 1.491 59.557 58.100 -0.057 0.000 1.148 25 Y CB -0.336 38.024 38.460 -0.167 0.000 0.981 25 Y HN -0.046 nan 8.280 nan 0.000 0.507 26 Y N -0.426 119.921 120.300 0.077 0.000 2.373 26 Y HA -0.150 3.239 4.550 -1.935 0.000 0.293 26 Y C 2.562 178.448 175.900 -0.024 0.000 1.129 26 Y CA 1.617 59.707 58.100 -0.017 0.000 1.226 26 Y CB -0.649 37.859 38.460 0.079 0.000 1.000 26 Y HN 0.069 nan 8.280 nan 0.000 0.549 27 T N -1.323 113.314 114.554 0.139 0.000 2.746 27 T HA -0.230 2.971 4.350 -1.915 0.000 0.267 27 T C 1.791 176.523 174.700 0.053 0.000 1.039 27 T CA 1.655 63.811 62.100 0.093 0.000 1.142 27 T CB -0.371 68.556 68.868 0.099 0.000 0.866 27 T HN 0.461 nan 8.240 nan 0.000 0.444 28 H N 0.938 119.983 119.070 -0.041 0.000 2.321 28 H HA 0.049 3.453 4.556 -1.919 0.000 0.300 28 H C 2.273 177.537 175.328 -0.107 0.000 1.087 28 H CA 1.266 57.303 56.048 -0.018 0.000 1.319 28 H CB -0.407 29.394 29.762 0.066 0.000 1.379 28 H HN 0.338 nan 8.280 nan 0.000 0.501 29 I N 0.512 120.931 120.570 -0.252 0.000 2.208 29 I HA -0.249 2.772 4.170 -1.915 0.000 0.245 29 I C 1.968 178.046 176.117 -0.065 0.000 1.097 29 I CA 1.282 62.329 61.300 -0.423 0.000 1.363 29 I CB -0.143 37.497 38.000 -0.600 0.000 1.051 29 I HN 0.101 nan 8.210 nan 0.000 0.413 30 R N 0.960 121.454 120.500 -0.010 0.000 2.363 30 R HA 0.165 3.356 4.340 -1.915 0.000 0.236 30 R C -0.151 176.169 176.300 0.034 0.000 0.966 30 R CA -0.065 56.065 56.100 0.050 0.000 1.100 30 R CB 0.002 30.343 30.300 0.069 0.000 1.125 30 R HN 0.214 nan 8.270 nan 0.000 0.514 31 R N -0.527 119.973 120.500 -0.000 0.000 3.336 31 R HA -0.195 2.996 4.340 -1.915 0.000 0.260 31 R C 0.535 176.810 176.300 -0.040 0.000 1.032 31 R CA 0.377 56.456 56.100 -0.035 0.000 0.693 31 R CB -2.369 27.937 30.300 0.010 0.000 1.134 31 R HN 0.667 nan 8.270 nan 0.000 0.433 32 G N -0.452 108.320 108.800 -0.046 0.000 2.175 32 G HA2 -0.329 2.483 3.960 -1.915 0.000 0.244 32 G HA3 -0.329 2.483 3.960 -1.915 0.000 0.244 32 G C -0.004 174.899 174.900 0.005 0.000 0.982 32 G CA 0.257 45.341 45.100 -0.026 0.000 0.641 32 G HN 0.285 nan 8.290 nan 0.000 0.527 33 R N 0.944 121.455 120.500 0.018 0.000 2.230 33 R HA 0.490 3.681 4.340 -1.915 0.000 0.337 33 R C 0.478 176.804 176.300 0.043 0.000 1.063 33 R CA -0.431 55.687 56.100 0.029 0.000 0.935 33 R CB 0.881 31.201 30.300 0.034 0.000 1.121 33 R HN 0.394 nan 8.270 nan 0.000 0.486 34 K N 4.259 124.683 120.400 0.041 0.000 2.447 34 K HA 0.101 3.273 4.320 -1.915 0.000 0.281 34 K C -2.005 174.622 176.600 0.045 0.000 1.031 34 K CA -1.308 55.009 56.287 0.050 0.000 1.019 34 K CB 0.436 32.961 32.500 0.041 0.000 0.918 34 K HN 0.212 nan 8.250 nan 0.000 0.476 35 P HA -0.031 nan 4.420 nan 0.000 0.266 35 P C -0.761 176.548 177.300 0.014 0.000 1.195 35 P CA 0.050 63.168 63.100 0.030 0.000 0.768 35 P CB 0.547 32.260 31.700 0.021 0.000 0.838 36 E N 4.196 124.398 120.200 0.003 0.000 2.409 36 E HA 0.026 3.228 4.350 -1.915 0.000 0.257 36 E C -1.518 175.077 176.600 -0.010 0.000 1.150 36 E CA -1.485 54.915 56.400 -0.001 0.000 0.942 36 E CB -0.645 29.052 29.700 -0.004 0.000 0.979 36 E HN 0.300 nan 8.360 nan 0.000 0.447 37 P HA -0.140 nan 4.420 nan 0.000 0.215 37 P C 0.960 178.245 177.300 -0.024 0.000 1.153 37 P CA 1.252 64.344 63.100 -0.013 0.000 0.853 37 P CB 0.323 32.017 31.700 -0.009 0.000 0.788 38 E N -0.907 119.278 120.200 -0.025 0.000 2.110 38 E HA -0.167 3.035 4.350 -1.915 0.000 0.193 38 E C 1.957 178.527 176.600 -0.050 0.000 0.988 38 E CA 0.977 57.357 56.400 -0.034 0.000 0.804 38 E CB -0.777 28.905 29.700 -0.029 0.000 0.745 38 E HN 0.318 nan 8.360 nan 0.000 0.458 39 M N 0.382 119.951 119.600 -0.052 0.000 2.117 39 M HA -0.144 3.187 4.480 -1.915 0.000 0.262 39 M C 2.167 178.407 176.300 -0.100 0.000 1.065 39 M CA 1.215 56.467 55.300 -0.079 0.000 1.114 39 M CB -0.038 32.520 32.600 -0.070 0.000 1.361 39 M HN 0.049 nan 8.290 nan 0.000 0.408 40 L N 0.008 121.190 121.223 -0.069 0.000 2.042 40 L HA -0.252 2.939 4.340 -1.915 0.000 0.210 40 L C 2.630 179.461 176.870 -0.066 0.000 1.076 40 L CA 1.384 56.187 54.840 -0.062 0.000 0.749 40 L CB -0.749 41.295 42.059 -0.024 0.000 0.893 40 L HN 0.402 nan 8.230 nan 0.000 0.432 41 Q N 0.236 120.001 119.800 -0.059 0.000 2.079 41 Q HA -0.225 2.966 4.340 -1.915 0.000 0.200 41 Q C 1.707 177.658 176.000 -0.082 0.000 0.974 41 Q CA 1.913 57.681 55.803 -0.057 0.000 0.840 41 Q CB -0.222 28.489 28.738 -0.046 0.000 0.898 41 Q HN 0.396 nan 8.270 nan 0.000 0.430 42 D N -0.679 119.661 120.400 -0.101 0.000 2.097 42 D HA -0.151 3.340 4.640 -1.915 0.000 0.195 42 D C 1.788 177.972 176.300 -0.193 0.000 0.989 42 D CA 1.251 55.168 54.000 -0.139 0.000 0.827 42 D CB -0.168 40.553 40.800 -0.132 0.000 0.966 42 D HN 0.366 nan 8.370 nan 0.000 0.456 43 L N -0.054 121.055 121.223 -0.190 0.000 2.046 43 L HA -0.145 3.046 4.340 -1.915 0.000 0.208 43 L C 2.597 179.446 176.870 -0.036 0.000 1.077 43 L CA 1.199 55.921 54.840 -0.196 0.000 0.747 43 L CB -0.362 41.536 42.059 -0.268 0.000 0.896 43 L HN 0.025 nan 8.230 nan 0.000 0.432 44 K N -0.112 120.271 120.400 -0.028 0.000 2.032 44 K HA -0.188 2.984 4.320 -1.915 0.000 0.209 44 K C 1.744 178.333 176.600 -0.018 0.000 1.048 44 K CA 1.638 57.932 56.287 0.012 0.000 0.927 44 K CB -0.252 32.237 32.500 -0.018 0.000 0.712 44 K HN 0.255 nan 8.250 nan 0.000 0.441 45 D N 0.476 120.825 120.400 -0.085 0.000 2.123 45 D HA -0.138 3.353 4.640 -1.915 0.000 0.196 45 D C 1.973 178.157 176.300 -0.192 0.000 0.992 45 D CA 1.157 55.087 54.000 -0.117 0.000 0.833 45 D CB -0.092 40.632 40.800 -0.127 0.000 0.954 45 D HN 0.180 nan 8.370 nan 0.000 0.455 46 R N -0.510 119.782 120.500 -0.346 0.000 2.073 46 R HA -0.124 3.067 4.340 -1.915 0.000 0.234 46 R C 2.391 178.429 176.300 -0.435 0.000 1.134 46 R CA 0.884 56.584 56.100 -0.667 0.000 0.952 46 R CB -0.450 29.195 30.300 -1.091 0.000 0.850 46 R HN 0.291 nan 8.270 nan 0.000 0.433 47 Y N 1.045 121.214 120.300 -0.218 0.000 2.224 47 Y HA -0.219 3.181 4.550 -1.917 0.000 0.289 47 Y C 2.492 178.346 175.900 -0.077 0.000 1.146 47 Y CA 1.579 59.609 58.100 -0.117 0.000 1.182 47 Y CB -0.238 38.165 38.460 -0.095 0.000 0.983 47 Y HN 0.205 nan 8.280 nan 0.000 0.524 48 E N -0.027 120.203 120.200 0.049 0.000 2.072 48 E HA -0.198 3.003 4.350 -1.915 0.000 0.191 48 E C 2.349 178.951 176.600 0.003 0.000 0.985 48 E CA 0.955 57.368 56.400 0.021 0.000 0.801 48 E CB -0.192 29.506 29.700 -0.003 0.000 0.750 48 E HN 0.392 nan 8.360 nan 0.000 0.452 49 A N 1.613 124.416 122.820 -0.027 0.000 1.940 49 A HA -0.164 3.007 4.320 -1.915 0.000 0.219 49 A C 2.192 179.793 177.584 0.028 0.000 1.176 49 A CA 1.554 53.586 52.037 -0.008 0.000 0.631 49 A CB -0.873 18.127 19.000 -0.001 0.000 0.814 49 A HN 0.559 nan 8.150 nan 0.000 0.446 50 I N -4.470 116.120 120.570 0.035 0.000 3.564 50 I HA 0.434 3.455 4.170 -1.915 0.000 0.294 50 I C 1.140 177.292 176.117 0.058 0.000 1.289 50 I CA 0.759 62.092 61.300 0.055 0.000 1.325 50 I CB -0.169 37.861 38.000 0.050 0.000 1.039 50 I HN 0.371 nan 8.210 nan 0.000 0.474 51 G N 0.481 109.311 108.800 0.051 0.000 2.163 51 G HA2 0.107 2.919 3.960 -1.915 0.000 0.213 51 G HA3 0.107 2.919 3.960 -1.915 0.000 0.213 51 G C 0.561 175.496 174.900 0.059 0.000 0.991 51 G CA -0.328 44.802 45.100 0.050 0.000 0.653 51 G HN 1.568 nan 8.290 nan 0.000 0.518 52 G N -1.571 107.277 108.800 0.081 0.000 2.612 52 G HA2 0.156 2.967 3.960 -1.915 0.000 0.686 52 G HA3 0.156 2.967 3.960 -1.915 0.000 0.686 52 G C 0.546 175.508 174.900 0.104 0.000 1.274 52 G CA -0.085 45.063 45.100 0.080 0.000 0.849 52 G HN 0.912 nan 8.290 nan 0.000 0.595 53 I N 0.210 120.802 120.570 0.036 0.000 2.494 53 I HA 0.010 3.031 4.170 -1.915 0.000 0.250 53 I C 2.855 178.948 176.117 -0.040 0.000 1.112 53 I CA 1.372 62.642 61.300 -0.049 0.000 1.438 53 I CB -0.281 37.574 38.000 -0.241 0.000 1.111 53 I HN 0.619 nan 8.210 nan 0.000 0.431 54 S N 1.277 116.968 115.700 -0.015 0.000 2.381 54 S HA -0.162 3.159 4.470 -1.915 0.000 0.230 54 S C -0.298 174.322 174.600 0.033 0.000 1.052 54 S CA 2.085 60.292 58.200 0.012 0.000 1.068 54 S CB -1.015 62.197 63.200 0.021 0.000 0.918 54 S HN 0.215 nan 8.310 nan 0.000 0.448 55 P HA 0.031 nan 4.420 nan 0.000 0.221 55 P C 1.334 178.689 177.300 0.092 0.000 1.150 55 P CA 0.647 63.787 63.100 0.068 0.000 0.800 55 P CB -0.084 31.660 31.700 0.073 0.000 0.787 56 L N -0.649 120.622 121.223 0.080 0.000 1.994 56 L HA -0.175 3.017 4.340 -1.915 0.000 0.208 56 L C 2.393 179.302 176.870 0.065 0.000 1.071 56 L CA 1.963 56.867 54.840 0.107 0.000 0.745 56 L CB -1.365 40.667 42.059 -0.044 0.000 0.892 56 L HN -0.026 nan 8.230 nan 0.000 0.431 57 A N -0.564 122.222 122.820 -0.057 0.000 2.066 57 A HA -0.228 2.943 4.320 -1.915 0.000 0.218 57 A C 2.159 179.794 177.584 0.085 0.000 1.157 57 A CA 1.422 53.437 52.037 -0.037 0.000 0.670 57 A CB -0.412 18.516 19.000 -0.120 0.000 0.804 57 A HN 0.437 nan 8.150 nan 0.000 0.453 58 Q N 0.472 120.327 119.800 0.091 0.000 2.170 58 Q HA -0.097 3.095 4.340 -1.915 0.000 0.203 58 Q C 1.567 177.617 176.000 0.082 0.000 0.976 58 Q CA 1.790 57.641 55.803 0.081 0.000 0.858 58 Q CB -0.601 28.180 28.738 0.070 0.000 0.907 58 Q HN 0.693 nan 8.270 nan 0.000 0.433 59 I N -0.266 120.378 120.570 0.122 0.000 2.226 59 I HA -0.280 2.742 4.170 -1.915 0.000 0.245 59 I C 1.954 178.137 176.117 0.110 0.000 1.100 59 I CA 1.605 62.976 61.300 0.119 0.000 1.374 59 I CB -0.506 37.578 38.000 0.141 0.000 1.057 59 I HN 0.222 nan 8.210 nan 0.000 0.413 60 T N -0.280 114.359 114.554 0.141 0.000 2.708 60 T HA -0.216 2.985 4.350 -1.915 0.000 0.266 60 T C 1.787 176.501 174.700 0.022 0.000 1.037 60 T CA 1.597 63.766 62.100 0.116 0.000 1.146 60 T CB -0.230 68.722 68.868 0.141 0.000 0.865 60 T HN 0.297 nan 8.240 nan 0.000 0.435 61 E N 1.108 121.297 120.200 -0.018 0.000 2.085 61 E HA -0.196 3.005 4.350 -1.915 0.000 0.194 61 E C 2.273 178.759 176.600 -0.190 0.000 0.994 61 E CA 1.336 57.636 56.400 -0.167 0.000 0.801 61 E CB -0.230 29.393 29.700 -0.127 0.000 0.743 61 E HN 0.358 nan 8.360 nan 0.000 0.453 62 Q N 0.122 119.899 119.800 -0.038 0.000 2.119 62 Q HA -0.147 3.044 4.340 -1.915 0.000 0.201 62 Q C 2.063 178.080 176.000 0.029 0.000 0.972 62 Q CA 1.844 57.658 55.803 0.019 0.000 0.847 62 Q CB -0.036 28.730 28.738 0.047 0.000 0.903 62 Q HN 0.420 nan 8.270 nan 0.000 0.433 63 Q N -0.834 118.986 119.800 0.033 0.000 2.050 63 Q HA -0.143 3.048 4.340 -1.915 0.000 0.202 63 Q C 2.051 178.052 176.000 0.001 0.000 0.980 63 Q CA 1.514 57.344 55.803 0.045 0.000 0.840 63 Q CB -0.291 28.510 28.738 0.104 0.000 0.898 63 Q HN 0.495 nan 8.270 nan 0.000 0.424 64 A N 0.570 123.372 122.820 -0.030 0.000 1.898 64 A HA -0.207 2.964 4.320 -1.915 0.000 0.216 64 A C 1.696 179.320 177.584 0.067 0.000 1.181 64 A CA 1.505 53.526 52.037 -0.026 0.000 0.620 64 A CB -0.608 18.352 19.000 -0.067 0.000 0.819 64 A HN 0.326 nan 8.150 nan 0.000 0.442 65 H N 0.280 119.346 119.070 -0.006 0.000 2.357 65 H HA -0.043 3.365 4.556 -1.913 0.000 0.301 65 H C 1.933 177.255 175.328 -0.010 0.000 1.082 65 H CA 1.559 57.600 56.048 -0.011 0.000 1.342 65 H CB -0.342 29.416 29.762 -0.006 0.000 1.389 65 H HN 0.435 nan 8.280 nan 0.000 0.511 66 N N 0.465 119.235 118.700 0.116 0.000 2.188 66 N HA -0.106 3.486 4.740 -1.915 0.000 0.184 66 N C 2.059 177.584 175.510 0.025 0.000 1.018 66 N CA 0.400 53.481 53.050 0.053 0.000 0.858 66 N CB -0.501 37.997 38.487 0.019 0.000 0.989 66 N HN 0.181 nan 8.380 nan 0.000 0.426 67 L N 1.815 123.030 121.223 -0.014 0.000 2.012 67 L HA -0.130 3.061 4.340 -1.915 0.000 0.210 67 L C 2.162 178.995 176.870 -0.060 0.000 1.073 67 L CA 1.792 56.589 54.840 -0.072 0.000 0.748 67 L CB -0.835 41.136 42.059 -0.147 0.000 0.891 67 L HN 0.246 nan 8.230 nan 0.000 0.431 68 E N -0.932 119.260 120.200 -0.014 0.000 2.049 68 E HA -0.348 2.853 4.350 -1.915 0.000 0.198 68 E C 2.205 178.825 176.600 0.034 0.000 1.007 68 E CA 1.930 58.338 56.400 0.014 0.000 0.809 68 E CB -0.246 29.494 29.700 0.067 0.000 0.749 68 E HN 0.728 nan 8.360 nan 0.000 0.450 69 Q N -0.816 119.010 119.800 0.043 0.000 2.079 69 Q HA -0.234 2.958 4.340 -1.915 0.000 0.200 69 Q C 2.168 178.210 176.000 0.069 0.000 0.974 69 Q CA 1.785 57.617 55.803 0.048 0.000 0.840 69 Q CB -0.177 28.586 28.738 0.042 0.000 0.898 69 Q HN 0.377 nan 8.270 nan 0.000 0.430 70 H N 0.155 119.203 119.070 -0.037 0.000 2.321 70 H HA -0.082 3.325 4.556 -1.915 0.000 0.300 70 H C 1.865 177.161 175.328 -0.053 0.000 1.087 70 H CA 1.857 57.876 56.048 -0.049 0.000 1.319 70 H CB -0.268 29.449 29.762 -0.076 0.000 1.379 70 H HN 0.233 nan 8.280 nan 0.000 0.501 71 L N 0.034 121.180 121.223 -0.128 0.000 2.043 71 L HA -0.248 2.943 4.340 -1.915 0.000 0.212 71 L C 2.069 178.937 176.870 -0.003 0.000 1.075 71 L CA 1.513 56.242 54.840 -0.184 0.000 0.752 71 L CB -0.408 41.391 42.059 -0.432 0.000 0.891 71 L HN 0.373 nan 8.230 nan 0.000 0.432 72 N N -0.348 118.394 118.700 0.070 0.000 2.309 72 N HA -0.149 3.442 4.740 -1.915 0.000 0.182 72 N C 1.642 177.162 175.510 0.017 0.000 1.018 72 N CA 0.993 54.103 53.050 0.100 0.000 0.876 72 N CB -0.029 38.517 38.487 0.098 0.000 0.972 72 N HN 0.480 nan 8.380 nan 0.000 0.434 73 E N 0.216 120.393 120.200 -0.038 0.000 2.190 73 E HA 0.035 3.236 4.350 -1.915 0.000 0.191 73 E C 1.762 178.304 176.600 -0.096 0.000 0.978 73 E CA 0.383 56.751 56.400 -0.052 0.000 0.839 73 E CB 0.154 29.840 29.700 -0.023 0.000 0.787 73 E HN 0.502 nan 8.360 nan 0.000 0.473 74 I N -0.789 119.670 120.570 -0.184 0.000 3.728 74 I HA 0.046 3.067 4.170 -1.915 0.000 0.307 74 I C 0.140 176.205 176.117 -0.088 0.000 1.276 74 I CA -0.238 60.954 61.300 -0.180 0.000 1.285 74 I CB 0.174 37.975 38.000 -0.332 0.000 1.038 74 I HN -0.104 nan 8.210 nan 0.000 0.445 75 Q N -0.244 119.529 119.800 -0.046 0.000 2.501 75 Q HA 0.433 3.624 4.340 -1.915 0.000 0.288 75 Q C -1.121 174.879 176.000 0.001 0.000 1.051 75 Q CA -0.712 55.086 55.803 -0.009 0.000 0.788 75 Q CB 1.242 29.992 28.738 0.019 0.000 1.469 75 Q HN 0.018 nan 8.270 nan 0.000 0.416 76 D N -0.365 120.033 120.400 -0.004 0.000 2.503 76 D HA 0.106 3.597 4.640 -1.915 0.000 0.218 76 D C 0.069 176.355 176.300 -0.023 0.000 1.183 76 D CA 0.032 54.024 54.000 -0.012 0.000 0.827 76 D CB 0.730 41.522 40.800 -0.013 0.000 1.034 76 D HN 0.563 nan 8.370 nan 0.000 0.510 77 E N 0.157 120.341 120.200 -0.026 0.000 2.251 77 E HA 0.197 3.398 4.350 -1.915 0.000 0.194 77 E C 0.728 177.274 176.600 -0.091 0.000 0.964 77 E CA 0.397 56.769 56.400 -0.046 0.000 0.868 77 E CB 1.690 31.369 29.700 -0.035 0.000 0.828 77 E HN 0.290 nan 8.360 nan 0.000 0.481 78 I N 0.848 121.339 120.570 -0.132 0.000 2.569 78 I HA 0.186 3.207 4.170 -1.915 0.000 0.296 78 I C -0.436 175.499 176.117 -0.302 0.000 1.028 78 I CA -0.461 60.657 61.300 -0.304 0.000 1.082 78 I CB 2.373 40.035 38.000 -0.564 0.000 1.264 78 I HN -0.302 nan 8.210 nan 0.000 0.429 79 T N 5.541 119.913 114.554 -0.303 0.000 2.756 79 T HA 0.514 3.715 4.350 -1.915 0.000 0.290 79 T C -0.503 174.042 174.700 -0.259 0.000 0.985 79 T CA -0.264 61.728 62.100 -0.179 0.000 0.955 79 T CB 0.201 69.018 68.868 -0.085 0.000 0.930 79 T HN 0.090 nan 8.240 nan 0.000 0.451 80 F N 2.385 122.337 119.950 0.003 0.000 2.379 80 F HA 0.518 3.897 4.527 -1.914 0.000 0.332 80 F C 0.780 176.597 175.800 0.029 0.000 1.096 80 F CA -0.852 57.162 58.000 0.022 0.000 1.105 80 F CB 1.184 40.193 39.000 0.015 0.000 1.189 80 F HN 0.238 nan 8.300 nan 0.000 0.515 81 K N 2.187 122.742 120.400 0.258 0.000 2.450 81 K HA 0.726 3.898 4.320 -1.915 0.000 0.257 81 K C -1.004 175.711 176.600 0.192 0.000 0.953 81 K CA -0.672 55.710 56.287 0.159 0.000 0.844 81 K CB 1.276 33.860 32.500 0.140 0.000 1.103 81 K HN 0.762 nan 8.250 nan 0.000 0.429 82 A N 3.785 126.654 122.820 0.081 0.000 2.401 82 A HA 0.368 3.539 4.320 -1.915 0.000 0.259 82 A C -1.344 176.208 177.584 -0.053 0.000 1.103 82 A CA 0.102 52.204 52.037 0.107 0.000 0.789 82 A CB 0.008 19.087 19.000 0.132 0.000 1.035 82 A HN 0.676 nan 8.150 nan 0.000 0.491 83 Y N 1.114 121.467 120.300 0.090 0.000 2.373 83 Y HA 0.461 3.862 4.550 -1.916 0.000 0.336 83 Y C -0.027 175.902 175.900 0.049 0.000 0.979 83 Y CA -0.480 57.663 58.100 0.072 0.000 1.080 83 Y CB 1.772 40.271 38.460 0.066 0.000 1.190 83 Y HN 0.540 nan 8.280 nan 0.000 0.446 84 I N 2.971 123.630 120.570 0.150 0.000 2.342 84 I HA 0.558 3.579 4.170 -1.915 0.000 0.291 84 I C 0.501 176.668 176.117 0.083 0.000 1.010 84 I CA -0.304 61.047 61.300 0.086 0.000 1.308 84 I CB 1.217 39.233 38.000 0.026 0.000 1.400 84 I HN 0.821 nan 8.210 nan 0.000 0.488 85 G N 7.408 116.243 108.800 0.057 0.000 2.644 85 G HA2 0.685 3.497 3.960 -1.915 0.000 0.300 85 G HA3 0.685 3.497 3.960 -1.915 0.000 0.300 85 G C -0.970 173.896 174.900 -0.056 0.000 1.395 85 G CA -0.412 44.698 45.100 0.016 0.000 0.964 85 G HN 0.396 nan 8.290 nan 0.000 0.511 86 L N 1.638 122.795 121.223 -0.110 0.000 2.330 86 L HA 0.506 3.697 4.340 -1.915 0.000 0.271 86 L C 1.288 178.005 176.870 -0.256 0.000 1.013 86 L CA -1.109 53.619 54.840 -0.187 0.000 0.816 86 L CB 2.304 44.252 42.059 -0.185 0.000 1.287 86 L HN 0.560 nan 8.230 nan 0.000 0.435 87 K N 0.116 120.285 120.400 -0.385 0.000 2.044 87 K HA -0.022 3.149 4.320 -1.915 0.000 0.204 87 K C 1.482 177.818 176.600 -0.440 0.000 1.049 87 K CA 1.652 57.637 56.287 -0.503 0.000 0.945 87 K CB 0.157 32.181 32.500 -0.794 0.000 0.724 87 K HN 0.553 nan 8.250 nan 0.000 0.440 88 H N -1.204 117.708 119.070 -0.263 0.000 2.755 88 H HA 0.387 3.797 4.556 -1.910 0.000 0.273 88 H C -0.189 174.862 175.328 -0.462 0.000 1.055 88 H CA 0.047 55.762 56.048 -0.554 0.000 1.191 88 H CB 0.682 30.158 29.762 -0.476 0.000 1.536 88 H HN 0.166 nan 8.280 nan 0.000 0.529 89 I N 0.913 121.213 120.570 -0.449 0.000 3.066 89 I HA 0.160 3.181 4.170 -1.915 0.000 0.307 89 I C -0.977 174.474 176.117 -1.111 0.000 1.366 89 I CA -1.006 59.963 61.300 -0.550 0.000 0.972 89 I CB 2.265 40.186 38.000 -0.132 0.000 1.307 89 I HN -0.166 nan 8.210 nan 0.000 0.470 90 E N 5.133 124.848 120.200 -0.808 0.000 2.415 90 E HA 0.194 3.396 4.350 -1.915 0.000 0.262 90 E C -2.393 174.092 176.600 -0.191 0.000 1.038 90 E CA -1.110 54.968 56.400 -0.537 0.000 0.921 90 E CB -0.258 29.360 29.700 -0.136 0.000 0.950 90 E HN 0.203 nan 8.360 nan 0.000 0.438 91 P HA 0.091 nan 4.420 nan 0.000 0.282 91 P C -0.870 176.336 177.300 -0.158 0.000 1.274 91 P CA -0.149 62.887 63.100 -0.107 0.000 0.770 91 P CB 0.266 31.965 31.700 -0.002 0.000 0.867 92 F N 2.072 122.020 119.950 -0.005 0.000 2.444 92 F HA 0.124 3.500 4.527 -1.919 0.000 0.331 92 F C 2.410 178.182 175.800 -0.048 0.000 1.167 92 F CA -0.102 57.868 58.000 -0.050 0.000 1.262 92 F CB -0.082 38.891 39.000 -0.045 0.000 1.196 92 F HN 0.255 nan 8.300 nan 0.000 0.583 93 I N 0.466 121.109 120.570 0.120 0.000 2.151 93 I HA -0.299 2.723 4.170 -1.915 0.000 0.243 93 I C 2.036 178.185 176.117 0.052 0.000 1.080 93 I CA 1.670 62.990 61.300 0.034 0.000 1.339 93 I CB -0.403 37.574 38.000 -0.039 0.000 1.039 93 I HN 0.692 nan 8.210 nan 0.000 0.409 94 E N 0.532 120.767 120.200 0.060 0.000 2.110 94 E HA -0.218 2.983 4.350 -1.915 0.000 0.193 94 E C 1.731 178.359 176.600 0.046 0.000 0.988 94 E CA 1.232 57.650 56.400 0.028 0.000 0.804 94 E CB -0.063 29.635 29.700 -0.003 0.000 0.745 94 E HN 0.469 nan 8.360 nan 0.000 0.458 95 D N 0.601 121.061 120.400 0.099 0.000 2.104 95 D HA -0.165 3.326 4.640 -1.915 0.000 0.194 95 D C 1.900 178.252 176.300 0.086 0.000 0.994 95 D CA 1.434 55.497 54.000 0.104 0.000 0.830 95 D CB -0.340 40.553 40.800 0.154 0.000 0.959 95 D HN 0.177 nan 8.370 nan 0.000 0.452 96 A N 0.554 123.428 122.820 0.090 0.000 1.902 96 A HA -0.124 3.048 4.320 -1.915 0.000 0.217 96 A C 2.542 180.119 177.584 -0.012 0.000 1.181 96 A CA 1.204 53.301 52.037 0.099 0.000 0.623 96 A CB -0.706 18.365 19.000 0.119 0.000 0.818 96 A HN 0.151 nan 8.150 nan 0.000 0.443 97 V N -0.238 119.665 119.914 -0.018 0.000 2.307 97 V HA -0.208 2.763 4.120 -1.915 0.000 0.245 97 V C 3.063 179.129 176.094 -0.046 0.000 1.045 97 V CA 1.831 64.096 62.300 -0.058 0.000 1.024 97 V CB -1.155 30.652 31.823 -0.027 0.000 0.651 97 V HN 0.608 nan 8.190 nan 0.000 0.449 98 A N -0.630 122.182 122.820 -0.012 0.000 1.940 98 A HA -0.291 2.880 4.320 -1.915 0.000 0.219 98 A C 2.279 179.888 177.584 0.041 0.000 1.176 98 A CA 2.128 54.171 52.037 0.010 0.000 0.631 98 A CB -0.497 18.507 19.000 0.008 0.000 0.814 98 A HN 0.627 nan 8.150 nan 0.000 0.446 99 E N -0.626 119.594 120.200 0.033 0.000 2.047 99 E HA -0.175 3.026 4.350 -1.915 0.000 0.191 99 E C 2.098 178.684 176.600 -0.024 0.000 0.987 99 E CA 1.218 57.663 56.400 0.076 0.000 0.799 99 E CB -0.208 29.611 29.700 0.199 0.000 0.752 99 E HN 0.651 nan 8.360 nan 0.000 0.449 100 M N 0.173 119.569 119.600 -0.339 0.000 2.082 100 M HA -0.240 3.091 4.480 -1.915 0.000 0.258 100 M C 2.512 178.723 176.300 -0.148 0.000 1.069 100 M CA 1.607 56.595 55.300 -0.520 0.000 1.102 100 M CB -0.762 31.472 32.600 -0.610 0.000 1.336 100 M HN 0.315 nan 8.290 nan 0.000 0.404 101 H N 0.635 119.625 119.070 -0.133 0.000 2.326 101 H HA -0.149 3.258 4.556 -1.915 0.000 0.301 101 H C 2.074 177.382 175.328 -0.033 0.000 1.081 101 H CA 1.928 57.934 56.048 -0.069 0.000 1.334 101 H CB -0.090 29.641 29.762 -0.052 0.000 1.385 101 H HN 0.320 nan 8.280 nan 0.000 0.504 102 K N 0.223 120.684 120.400 0.101 0.000 2.074 102 K HA -0.153 3.018 4.320 -1.915 0.000 0.209 102 K C 1.215 177.825 176.600 0.016 0.000 1.048 102 K CA 2.049 58.376 56.287 0.066 0.000 0.926 102 K CB 0.023 32.573 32.500 0.085 0.000 0.713 102 K HN 0.238 nan 8.250 nan 0.000 0.444 103 D N -0.949 119.469 120.400 0.031 0.000 2.363 103 D HA 0.036 3.528 4.640 -1.915 0.000 0.226 103 D C 0.903 177.204 176.300 0.001 0.000 1.020 103 D CA 1.076 55.107 54.000 0.052 0.000 0.892 103 D CB 0.462 41.359 40.800 0.161 0.000 0.900 103 D HN 0.567 nan 8.370 nan 0.000 0.531 104 G N 0.497 109.253 108.800 -0.072 0.000 2.141 104 G HA2 -0.243 2.568 3.960 -1.915 0.000 0.242 104 G HA3 -0.243 2.568 3.960 -1.915 0.000 0.242 104 G C 0.264 175.106 174.900 -0.097 0.000 0.982 104 G CA -0.392 44.643 45.100 -0.107 0.000 0.662 104 G HN 0.242 nan 8.290 nan 0.000 0.527 105 I N 2.043 122.562 120.570 -0.085 0.000 2.618 105 I HA 0.230 3.251 4.170 -1.915 0.000 0.284 105 I C 1.762 177.826 176.117 -0.088 0.000 1.146 105 I CA 1.459 62.718 61.300 -0.068 0.000 1.425 105 I CB 0.723 38.675 38.000 -0.080 0.000 1.383 105 I HN 0.353 nan 8.210 nan 0.000 0.562 106 T N 1.114 115.632 114.554 -0.061 0.000 2.975 106 T HA 0.226 3.427 4.350 -1.915 0.000 0.257 106 T C 0.420 175.108 174.700 -0.020 0.000 1.003 106 T CA -0.240 61.833 62.100 -0.045 0.000 0.932 106 T CB 0.622 69.462 68.868 -0.046 0.000 1.087 106 T HN 0.601 nan 8.240 nan 0.000 0.512 107 E N 0.322 120.509 120.200 -0.021 0.000 2.263 107 E HA 0.665 3.866 4.350 -1.915 0.000 0.268 107 E C -1.609 174.995 176.600 0.007 0.000 0.884 107 E CA -0.822 55.573 56.400 -0.007 0.000 0.766 107 E CB 2.016 31.705 29.700 -0.018 0.000 1.196 107 E HN 0.446 nan 8.360 nan 0.000 0.416 108 A N 2.882 125.720 122.820 0.030 0.000 2.556 108 A HA 0.717 3.888 4.320 -1.915 0.000 0.294 108 A C -1.613 176.023 177.584 0.087 0.000 1.091 108 A CA -0.650 51.425 52.037 0.064 0.000 0.704 108 A CB 2.069 21.093 19.000 0.039 0.000 1.300 108 A HN 0.405 nan 8.150 nan 0.000 0.406 109 V N 1.194 121.186 119.914 0.130 0.000 2.604 109 V HA 0.804 3.775 4.120 -1.915 0.000 0.305 109 V C -0.107 176.045 176.094 0.098 0.000 1.043 109 V CA 0.280 62.649 62.300 0.116 0.000 0.888 109 V CB 2.006 33.917 31.823 0.147 0.000 0.995 109 V HN 1.648 nan 8.190 nan 0.000 0.429 110 S N 6.856 122.605 115.700 0.083 0.000 2.568 110 S HA 0.838 4.159 4.470 -1.915 0.000 0.302 110 S C -0.778 173.869 174.600 0.078 0.000 1.082 110 S CA -0.699 57.552 58.200 0.085 0.000 1.009 110 S CB 1.884 65.144 63.200 0.100 0.000 1.069 110 S HN 1.103 nan 8.310 nan 0.000 0.500 111 I N 1.721 122.339 120.570 0.080 0.000 2.644 111 I HA 0.536 3.557 4.170 -1.915 0.000 0.291 111 I C -1.692 174.524 176.117 0.165 0.000 1.180 111 I CA -0.911 60.440 61.300 0.085 0.000 1.040 111 I CB 1.938 39.893 38.000 -0.075 0.000 1.255 111 I HN 0.631 nan 8.210 nan 0.000 0.422 112 V N 7.551 127.632 119.914 0.277 0.000 2.481 112 V HA 0.293 3.264 4.120 -1.915 0.000 0.286 112 V C 0.477 176.829 176.094 0.429 0.000 1.042 112 V CA -0.576 61.918 62.300 0.324 0.000 0.928 112 V CB 1.657 33.639 31.823 0.264 0.000 0.986 112 V HN 0.560 nan 8.190 nan 0.000 0.462 113 L N 4.704 126.152 121.223 0.376 0.000 2.672 113 L HA 0.530 3.721 4.340 -1.915 0.000 0.238 113 L C 0.406 177.535 176.870 0.432 0.000 1.392 113 L CA 0.156 55.267 54.840 0.451 0.000 1.238 113 L CB -0.321 41.940 42.059 0.337 0.000 1.548 113 L HN 0.776 nan 8.230 nan 0.000 0.423 114 A N 0.894 123.940 122.820 0.377 0.000 2.485 114 A HA 0.522 3.693 4.320 -1.915 0.000 0.285 114 A C -2.234 175.138 177.584 -0.354 0.000 1.045 114 A CA -0.730 51.348 52.037 0.068 0.000 0.792 114 A CB 1.271 20.310 19.000 0.065 0.000 1.307 114 A HN 0.073 nan 8.150 nan 0.000 0.406 115 P HA -0.034 nan 4.420 nan 0.000 0.225 115 P C 0.041 176.793 177.300 -0.914 0.000 1.156 115 P CA 1.126 63.108 63.100 -1.863 0.000 0.787 115 P CB -0.056 30.618 31.700 -1.710 0.000 0.802 116 H N -0.892 118.068 119.070 -0.184 0.000 2.458 116 H HA 0.346 3.753 4.556 -1.914 0.000 0.330 116 H C -0.359 175.077 175.328 0.181 0.000 1.111 116 H CA -0.937 55.142 56.048 0.052 0.000 1.245 116 H CB 0.387 30.174 29.762 0.042 0.000 1.456 116 H HN -0.098 nan 8.280 nan 0.000 0.488 117 F N 3.079 123.158 119.950 0.216 0.000 2.538 117 F HA 0.224 3.607 4.527 -1.907 0.000 0.371 117 F C 0.232 176.139 175.800 0.179 0.000 1.087 117 F CA 0.168 58.260 58.000 0.153 0.000 1.250 117 F CB 0.341 39.426 39.000 0.142 0.000 1.110 117 F HN 0.610 nan 8.300 nan 0.000 0.570 118 S N 1.910 117.171 115.700 -0.733 0.000 2.618 118 S HA 0.323 3.644 4.470 -1.915 0.000 0.277 118 S C 0.426 174.449 174.600 -0.961 0.000 1.138 118 S CA -0.125 57.651 58.200 -0.706 0.000 0.844 118 S CB 1.325 64.080 63.200 -0.742 0.000 1.127 118 S HN 0.750 nan 8.310 nan 0.000 0.474 119 T N -1.127 113.144 114.554 -0.473 0.000 2.951 119 T HA -0.009 3.193 4.350 -1.915 0.000 0.268 119 T C 1.289 175.845 174.700 -0.240 0.000 1.073 119 T CA 0.871 62.799 62.100 -0.287 0.000 1.134 119 T CB -0.644 68.182 68.868 -0.069 0.000 0.884 119 T HN 0.553 nan 8.240 nan 0.000 0.479 120 F N 2.836 122.561 119.950 -0.375 0.000 2.149 120 F HA 0.067 3.464 4.527 -1.883 0.000 0.294 120 F C 2.418 178.027 175.800 -0.319 0.000 1.095 120 F CA 1.281 59.096 58.000 -0.307 0.000 1.276 120 F CB -0.046 38.757 39.000 -0.329 0.000 1.023 120 F HN 0.344 nan 8.300 nan 0.000 0.480 121 S N -0.892 114.689 115.700 -0.197 0.000 2.860 121 S HA 0.030 3.351 4.470 -1.915 0.000 0.181 121 S C 1.849 175.963 174.600 -0.811 0.000 0.763 121 S CA 0.677 58.580 58.200 -0.494 0.000 0.829 121 S CB -0.793 62.140 63.200 -0.445 0.000 0.793 121 S HN 0.062 nan 8.310 nan 0.000 0.614 122 V N 2.871 122.369 119.914 -0.694 0.000 2.252 122 V HA -0.251 2.720 4.120 -1.915 0.000 0.249 122 V C 3.033 178.945 176.094 -0.303 0.000 1.056 122 V CA 2.546 64.545 62.300 -0.501 0.000 1.022 122 V CB -1.142 30.492 31.823 -0.315 0.000 0.641 122 V HN 0.621 nan 8.190 nan 0.000 0.445 123 Q N -0.651 118.907 119.800 -0.404 0.000 2.135 123 Q HA -0.231 2.960 4.340 -1.915 0.000 0.204 123 Q C 2.485 178.444 176.000 -0.068 0.000 0.981 123 Q CA 2.003 57.729 55.803 -0.129 0.000 0.856 123 Q CB -0.207 28.457 28.738 -0.122 0.000 0.902 123 Q HN 0.611 nan 8.270 nan 0.000 0.425 124 S N -0.966 114.655 115.700 -0.131 0.000 2.368 124 S HA -0.136 3.185 4.470 -1.915 0.000 0.224 124 S C 1.615 176.296 174.600 0.135 0.000 1.029 124 S CA 0.886 59.064 58.200 -0.038 0.000 0.988 124 S CB -0.257 62.881 63.200 -0.102 0.000 0.838 124 S HN 0.489 nan 8.310 nan 0.000 0.462 125 Y N 2.432 122.690 120.300 -0.069 0.000 2.145 125 Y HA -0.022 3.376 4.550 -1.920 0.000 0.286 125 Y C 2.507 178.407 175.900 -0.000 0.000 1.145 125 Y CA 0.871 58.955 58.100 -0.027 0.000 1.148 125 Y CB -1.361 37.098 38.460 -0.002 0.000 0.981 125 Y HN 0.301 nan 8.280 nan 0.000 0.507 126 N N 0.345 119.157 118.700 0.187 0.000 2.120 126 N HA -0.138 3.453 4.740 -1.915 0.000 0.188 126 N C 1.759 177.320 175.510 0.085 0.000 1.024 126 N CA 1.243 54.371 53.050 0.130 0.000 0.852 126 N CB -0.347 38.220 38.487 0.133 0.000 1.003 126 N HN 0.364 nan 8.380 nan 0.000 0.424 127 K N 0.739 121.178 120.400 0.065 0.000 2.057 127 K HA -0.015 3.157 4.320 -1.915 0.000 0.207 127 K C 2.138 178.750 176.600 0.020 0.000 1.049 127 K CA 0.921 57.227 56.287 0.032 0.000 0.931 127 K CB -0.055 32.449 32.500 0.006 0.000 0.714 127 K HN 0.168 nan 8.250 nan 0.000 0.440 128 R N 0.355 120.870 120.500 0.025 0.000 2.081 128 R HA -0.099 3.092 4.340 -1.915 0.000 0.235 128 R C 2.398 178.703 176.300 0.007 0.000 1.131 128 R CA 1.306 57.409 56.100 0.005 0.000 0.960 128 R CB -0.355 29.943 30.300 -0.004 0.000 0.856 128 R HN 0.182 nan 8.270 nan 0.000 0.436 129 A N 1.462 124.298 122.820 0.028 0.000 1.877 129 A HA -0.191 2.981 4.320 -1.915 0.000 0.216 129 A C 1.913 179.507 177.584 0.017 0.000 1.186 129 A CA 1.436 53.488 52.037 0.025 0.000 0.620 129 A CB -0.260 18.769 19.000 0.048 0.000 0.822 129 A HN 0.194 nan 8.150 nan 0.000 0.443 130 K N -0.471 119.943 120.400 0.024 0.000 2.148 130 K HA -0.108 3.064 4.320 -1.915 0.000 0.204 130 K C 1.951 178.552 176.600 0.002 0.000 1.050 130 K CA 1.434 57.732 56.287 0.018 0.000 0.942 130 K CB -0.113 32.402 32.500 0.026 0.000 0.724 130 K HN 0.613 nan 8.250 nan 0.000 0.446 131 E N 0.475 120.673 120.200 -0.004 0.000 2.106 131 E HA -0.200 3.001 4.350 -1.915 0.000 0.192 131 E C 1.899 178.483 176.600 -0.027 0.000 0.984 131 E CA 0.949 57.339 56.400 -0.016 0.000 0.806 131 E CB 0.140 29.828 29.700 -0.021 0.000 0.750 131 E HN 0.195 nan 8.360 nan 0.000 0.458 132 E N 0.966 121.150 120.200 -0.027 0.000 2.072 132 E HA -0.121 3.081 4.350 -1.915 0.000 0.191 132 E C 1.828 178.396 176.600 -0.054 0.000 0.985 132 E CA 1.253 57.627 56.400 -0.042 0.000 0.801 132 E CB -0.163 29.517 29.700 -0.034 0.000 0.750 132 E HN 0.214 nan 8.360 nan 0.000 0.452 133 A N 0.754 123.554 122.820 -0.033 0.000 1.940 133 A HA -0.248 2.923 4.320 -1.915 0.000 0.219 133 A C 2.215 179.780 177.584 -0.032 0.000 1.176 133 A CA 1.850 53.872 52.037 -0.026 0.000 0.631 133 A CB -0.696 18.306 19.000 0.003 0.000 0.814 133 A HN 0.455 nan 8.150 nan 0.000 0.446 134 E N -0.327 119.857 120.200 -0.026 0.000 2.106 134 E HA -0.215 2.987 4.350 -1.915 0.000 0.192 134 E C 2.043 178.619 176.600 -0.041 0.000 0.984 134 E CA 1.357 57.743 56.400 -0.023 0.000 0.806 134 E CB -0.120 29.570 29.700 -0.016 0.000 0.750 134 E HN 0.613 nan 8.360 nan 0.000 0.458 135 K N 0.165 120.532 120.400 -0.055 0.000 2.097 135 K HA -0.122 3.049 4.320 -1.915 0.000 0.206 135 K C 2.057 178.594 176.600 -0.105 0.000 1.049 135 K CA 1.087 57.333 56.287 -0.068 0.000 0.933 135 K CB 0.043 32.502 32.500 -0.068 0.000 0.717 135 K HN 0.169 nan 8.250 nan 0.000 0.442 136 L N -0.440 120.685 121.223 -0.164 0.000 2.209 136 L HA 0.153 3.344 4.340 -1.915 0.000 0.207 136 L C 0.990 177.728 176.870 -0.222 0.000 1.094 136 L CA 0.299 54.942 54.840 -0.329 0.000 0.790 136 L CB -0.346 41.331 42.059 -0.637 0.000 0.932 136 L HN 0.459 nan 8.230 nan 0.000 0.447 137 G N -0.855 107.896 108.800 -0.082 0.000 2.787 137 G HA2 0.051 2.862 3.960 -1.915 0.000 0.685 137 G HA3 0.051 2.862 3.960 -1.915 0.000 0.685 137 G C 0.623 175.604 174.900 0.136 0.000 1.437 137 G CA -0.371 44.742 45.100 0.022 0.000 0.872 137 G HN 0.703 nan 8.290 nan 0.000 0.566 138 G N -1.965 106.897 108.800 0.102 0.000 2.168 138 G HA2 0.163 2.974 3.960 -1.915 0.000 0.257 138 G HA3 0.163 2.974 3.960 -1.915 0.000 0.257 138 G C 0.269 175.220 174.900 0.085 0.000 0.997 138 G CA 1.491 46.649 45.100 0.097 0.000 0.708 138 G HN 2.320 nan 8.290 nan 0.000 0.520 139 L N 0.810 122.091 121.223 0.095 0.000 2.470 139 L HA 0.815 4.006 4.340 -1.915 0.000 0.268 139 L C 0.035 176.929 176.870 0.041 0.000 0.964 139 L CA 0.182 55.064 54.840 0.070 0.000 0.839 139 L CB 2.083 44.219 42.059 0.129 0.000 1.276 139 L HN 0.611 nan 8.230 nan 0.000 0.403 140 T N 2.632 117.201 114.554 0.024 0.000 2.885 140 T HA 0.824 4.025 4.350 -1.915 0.000 0.285 140 T C -0.337 174.378 174.700 0.025 0.000 1.019 140 T CA -0.573 61.541 62.100 0.023 0.000 1.010 140 T CB 1.391 70.270 68.868 0.019 0.000 1.022 140 T HN 0.515 nan 8.240 nan 0.000 0.466 141 I N 2.130 122.718 120.570 0.030 0.000 2.466 141 I HA 0.353 3.374 4.170 -1.915 0.000 0.289 141 I C -0.172 175.973 176.117 0.046 0.000 1.026 141 I CA -0.858 60.465 61.300 0.039 0.000 1.078 141 I CB 2.436 40.461 38.000 0.041 0.000 1.249 141 I HN 0.701 nan 8.210 nan 0.000 0.429 142 T N 3.702 118.288 114.554 0.054 0.000 2.767 142 T HA 0.369 3.570 4.350 -1.915 0.000 0.288 142 T C -0.083 174.659 174.700 0.071 0.000 0.963 142 T CA -0.577 61.557 62.100 0.058 0.000 1.019 142 T CB 1.081 69.981 68.868 0.054 0.000 0.923 142 T HN 0.457 nan 8.240 nan 0.000 0.468 143 S N 2.412 118.159 115.700 0.078 0.000 2.456 143 S HA 0.412 3.733 4.470 -1.915 0.000 0.316 143 S C 0.335 175.003 174.600 0.113 0.000 1.089 143 S CA -0.787 57.473 58.200 0.100 0.000 1.101 143 S CB 1.052 64.318 63.200 0.111 0.000 0.995 143 S HN 0.549 nan 8.310 nan 0.000 0.468 144 V N 4.023 124.010 119.914 0.122 0.000 2.673 144 V HA 0.039 3.011 4.120 -1.915 0.000 0.303 144 V C 1.102 177.330 176.094 0.223 0.000 1.046 144 V CA 0.654 63.049 62.300 0.157 0.000 1.126 144 V CB 0.500 32.415 31.823 0.152 0.000 0.934 144 V HN 0.955 nan 8.190 nan 0.000 0.487 145 E N 2.029 122.368 120.200 0.232 0.000 2.244 145 E HA 0.135 3.336 4.350 -1.915 0.000 0.196 145 E C 0.474 177.301 176.600 0.378 0.000 0.939 145 E CA 0.677 57.268 56.400 0.317 0.000 0.884 145 E CB 0.768 30.569 29.700 0.167 0.000 0.850 145 E HN 0.805 nan 8.360 nan 0.000 0.481 146 S N -0.498 115.380 115.700 0.297 0.000 2.565 146 S HA 0.369 3.690 4.470 -1.915 0.000 0.269 146 S C -1.318 173.436 174.600 0.257 0.000 1.153 146 S CA -1.022 57.327 58.200 0.247 0.000 0.835 146 S CB 0.565 63.974 63.200 0.348 0.000 1.122 146 S HN 0.405 nan 8.310 nan 0.000 0.462 147 W N 0.894 122.235 121.300 0.069 0.000 1.197 147 W HA 0.180 3.693 4.660 -1.911 0.000 0.197 147 W C 0.254 176.725 176.519 -0.079 0.000 0.758 147 W CA -0.218 57.088 57.345 -0.066 0.000 1.092 147 W CB -1.340 28.057 29.460 -0.105 0.000 0.854 147 W HN 0.885 nan 8.180 nan 0.000 0.413 148 Y N 2.155 122.378 120.300 -0.129 0.000 2.403 148 Y HA -0.082 3.321 4.550 -1.911 0.000 0.291 148 Y C 1.592 177.683 175.900 0.318 0.000 1.143 148 Y CA 1.849 59.967 58.100 0.030 0.000 1.257 148 Y CB -0.906 37.464 38.460 -0.150 0.000 0.984 148 Y HN -0.093 nan 8.280 nan 0.000 0.550 149 D N -0.314 119.720 120.400 -0.610 0.000 2.340 149 D HA 0.006 3.497 4.640 -1.915 0.000 0.217 149 D C 0.021 176.297 176.300 -0.041 0.000 1.081 149 D CA -0.105 53.677 54.000 -0.362 0.000 0.842 149 D CB -0.449 39.981 40.800 -0.617 0.000 0.934 149 D HN 0.385 nan 8.370 nan 0.000 0.511 150 E N 1.823 122.090 120.200 0.112 0.000 2.415 150 E HA 0.050 3.252 4.350 -1.915 0.000 0.260 150 E C -1.704 175.020 176.600 0.208 0.000 1.016 150 E CA -1.584 54.919 56.400 0.172 0.000 0.924 150 E CB 1.228 31.066 29.700 0.230 0.000 0.961 150 E HN -0.080 nan 8.360 nan 0.000 0.459 151 P HA -0.150 nan 4.420 nan 0.000 0.218 151 P C 0.374 177.765 177.300 0.152 0.000 1.148 151 P CA 1.546 64.716 63.100 0.117 0.000 0.822 151 P CB 0.215 31.958 31.700 0.073 0.000 0.784 152 K N -2.101 118.400 120.400 0.169 0.000 2.211 152 K HA -0.109 3.062 4.320 -1.915 0.000 0.203 152 K C 1.874 178.651 176.600 0.295 0.000 1.050 152 K CA 0.932 57.326 56.287 0.179 0.000 0.945 152 K CB -0.488 32.092 32.500 0.133 0.000 0.732 152 K HN 0.118 nan 8.250 nan 0.000 0.451 153 F N 1.144 121.224 119.950 0.216 0.000 2.149 153 F HA -0.126 3.251 4.527 -1.917 0.000 0.294 153 F C 1.815 177.842 175.800 0.378 0.000 1.095 153 F CA 0.775 58.985 58.000 0.350 0.000 1.276 153 F CB -0.422 38.856 39.000 0.464 0.000 1.023 153 F HN -0.314 nan 8.300 nan 0.000 0.480 154 V N 0.158 120.167 119.914 0.159 0.000 2.282 154 V HA -0.373 2.598 4.120 -1.915 0.000 0.249 154 V C 2.367 178.496 176.094 0.058 0.000 1.057 154 V CA 2.545 64.874 62.300 0.048 0.000 1.032 154 V CB -1.391 30.484 31.823 0.087 0.000 0.645 154 V HN 0.426 nan 8.190 nan 0.000 0.447 155 T N -1.129 113.478 114.554 0.089 0.000 2.788 155 T HA -0.231 2.970 4.350 -1.915 0.000 0.268 155 T C 1.673 176.387 174.700 0.024 0.000 1.044 155 T CA 1.949 64.081 62.100 0.053 0.000 1.139 155 T CB -0.396 68.509 68.868 0.062 0.000 0.867 155 T HN 0.613 nan 8.240 nan 0.000 0.454 156 Y N 0.246 120.522 120.300 -0.039 0.000 2.069 156 Y HA -0.269 3.132 4.550 -1.915 0.000 0.278 156 Y C 2.030 177.790 175.900 -0.234 0.000 1.175 156 Y CA 1.383 59.392 58.100 -0.153 0.000 1.134 156 Y CB -0.532 37.823 38.460 -0.176 0.000 0.965 156 Y HN 0.289 nan 8.280 nan 0.000 0.498 157 W N -1.058 120.167 121.300 -0.126 0.000 2.418 157 W HA -0.101 3.412 4.660 -1.912 0.000 0.292 157 W C 2.450 178.841 176.519 -0.213 0.000 1.213 157 W CA 1.167 58.393 57.345 -0.199 0.000 1.283 157 W CB -0.448 28.911 29.460 -0.169 0.000 1.119 157 W HN -0.142 nan 8.180 nan 0.000 0.542 158 V N 0.541 120.483 119.914 0.048 0.000 2.295 158 V HA -0.317 2.654 4.120 -1.915 0.000 0.246 158 V C 1.723 177.774 176.094 -0.073 0.000 1.049 158 V CA 2.174 64.458 62.300 -0.026 0.000 1.024 158 V CB -0.727 31.073 31.823 -0.038 0.000 0.648 158 V HN 0.069 nan 8.190 nan 0.000 0.447 159 D N -0.520 119.806 120.400 -0.123 0.000 2.144 159 D HA -0.099 3.393 4.640 -1.915 0.000 0.200 159 D C 2.419 178.619 176.300 -0.167 0.000 0.978 159 D CA 0.748 54.663 54.000 -0.142 0.000 0.833 159 D CB -0.267 40.442 40.800 -0.152 0.000 0.961 159 D HN 0.262 nan 8.370 nan 0.000 0.470 160 R N 0.575 120.918 120.500 -0.262 0.000 2.081 160 R HA -0.043 3.148 4.340 -1.915 0.000 0.235 160 R C 2.411 178.696 176.300 -0.026 0.000 1.131 160 R CA 0.396 56.377 56.100 -0.198 0.000 0.960 160 R CB -1.118 28.993 30.300 -0.316 0.000 0.856 160 R HN 0.185 nan 8.270 nan 0.000 0.436 161 V N 1.767 121.699 119.914 0.030 0.000 2.358 161 V HA -0.221 2.750 4.120 -1.915 0.000 0.246 161 V C 2.374 178.503 176.094 0.058 0.000 1.047 161 V CA 1.640 63.984 62.300 0.074 0.000 1.035 161 V CB -0.404 31.431 31.823 0.020 0.000 0.658 161 V HN 0.307 nan 8.190 nan 0.000 0.452 162 K N -0.062 120.322 120.400 -0.027 0.000 2.032 162 K HA -0.240 2.932 4.320 -1.915 0.000 0.209 162 K C 2.164 178.767 176.600 0.005 0.000 1.048 162 K CA 1.964 58.231 56.287 -0.033 0.000 0.927 162 K CB -0.231 32.233 32.500 -0.060 0.000 0.712 162 K HN 0.568 nan 8.250 nan 0.000 0.441 163 E N -0.113 120.076 120.200 -0.018 0.000 2.077 163 E HA -0.147 3.054 4.350 -1.915 0.000 0.193 163 E C 2.028 178.612 176.600 -0.026 0.000 0.989 163 E CA 1.536 57.921 56.400 -0.024 0.000 0.800 163 E CB -0.055 29.620 29.700 -0.041 0.000 0.746 163 E HN 0.252 nan 8.360 nan 0.000 0.452 164 T N 0.147 114.688 114.554 -0.021 0.000 2.708 164 T HA -0.155 3.046 4.350 -1.915 0.000 0.266 164 T C 1.481 176.040 174.700 -0.234 0.000 1.037 164 T CA 1.135 63.160 62.100 -0.125 0.000 1.146 164 T CB -0.380 68.422 68.868 -0.109 0.000 0.865 164 T HN 0.188 nan 8.240 nan 0.000 0.435 165 Y N 1.404 121.571 120.300 -0.221 0.000 2.224 165 Y HA 0.024 3.424 4.550 -1.916 0.000 0.289 165 Y C 2.650 178.455 175.900 -0.159 0.000 1.146 165 Y CA 0.589 58.564 58.100 -0.209 0.000 1.182 165 Y CB -0.709 37.659 38.460 -0.153 0.000 0.983 165 Y HN 0.201 nan 8.280 nan 0.000 0.524 166 A N -0.650 122.183 122.820 0.022 0.000 1.969 166 A HA -0.176 2.995 4.320 -1.915 0.000 0.218 166 A C 2.370 179.930 177.584 -0.039 0.000 1.169 166 A CA 1.763 53.795 52.037 -0.007 0.000 0.635 166 A CB -0.978 18.018 19.000 -0.007 0.000 0.810 166 A HN 0.454 nan 8.150 nan 0.000 0.445 167 S N -0.949 114.706 115.700 -0.075 0.000 2.522 167 S HA 0.140 3.461 4.470 -1.915 0.000 0.227 167 S C 0.871 175.425 174.600 -0.077 0.000 0.986 167 S CA 0.078 58.240 58.200 -0.063 0.000 0.929 167 S CB -0.515 62.656 63.200 -0.049 0.000 0.769 167 S HN 0.480 nan 8.310 nan 0.000 0.529 168 M N 2.969 122.477 119.600 -0.152 0.000 2.242 168 M HA 0.359 3.691 4.480 -1.915 0.000 0.344 168 M C -2.150 174.123 176.300 -0.045 0.000 1.140 168 M CA -2.150 53.066 55.300 -0.139 0.000 1.160 168 M CB 0.439 32.879 32.600 -0.267 0.000 1.491 168 M HN 0.054 nan 8.290 nan 0.000 0.459 169 P HA 0.009 nan 4.420 nan 0.000 0.271 169 P C -0.367 176.932 177.300 -0.002 0.000 1.233 169 P CA 0.119 63.224 63.100 0.009 0.000 0.789 169 P CB 0.483 32.200 31.700 0.028 0.000 0.951 170 E N 0.525 120.727 120.200 0.004 0.000 2.110 170 E HA -0.203 2.998 4.350 -1.915 0.000 0.193 170 E C 1.419 178.023 176.600 0.006 0.000 0.988 170 E CA 1.508 57.910 56.400 0.003 0.000 0.804 170 E CB -0.201 29.502 29.700 0.006 0.000 0.745 170 E HN 0.614 nan 8.360 nan 0.000 0.458 171 D N 0.900 121.306 120.400 0.010 0.000 2.178 171 D HA -0.182 3.309 4.640 -1.915 0.000 0.202 171 D C 1.477 177.786 176.300 0.015 0.000 0.974 171 D CA 0.979 54.987 54.000 0.014 0.000 0.841 171 D CB -0.312 40.500 40.800 0.019 0.000 0.953 171 D HN 0.228 nan 8.370 nan 0.000 0.478 172 E N 0.163 120.369 120.200 0.010 0.000 2.046 172 E HA -0.076 3.126 4.350 -1.915 0.000 0.190 172 E C 2.309 178.881 176.600 -0.047 0.000 0.982 172 E CA 0.285 56.682 56.400 -0.006 0.000 0.800 172 E CB -0.003 29.701 29.700 0.007 0.000 0.756 172 E HN 0.159 nan 8.360 nan 0.000 0.449 173 R N 1.197 121.668 120.500 -0.049 0.000 2.105 173 R HA -0.181 3.010 4.340 -1.915 0.000 0.239 173 R C 1.802 178.130 176.300 0.047 0.000 1.135 173 R CA 1.774 57.860 56.100 -0.024 0.000 0.967 173 R CB -0.042 30.261 30.300 0.005 0.000 0.861 173 R HN 0.296 nan 8.270 nan 0.000 0.442 174 E N -1.409 118.811 120.200 0.033 0.000 2.479 174 E HA -0.031 3.170 4.350 -1.915 0.000 0.193 174 E C 0.112 176.743 176.600 0.051 0.000 1.049 174 E CA 0.153 56.579 56.400 0.044 0.000 0.870 174 E CB 0.180 29.895 29.700 0.026 0.000 0.944 174 E HN 0.033 nan 8.360 nan 0.000 0.492 175 N N 0.885 119.616 118.700 0.051 0.000 2.628 175 N HA 0.256 3.847 4.740 -1.915 0.000 0.299 175 N C -1.559 174.013 175.510 0.104 0.000 1.834 175 N CA -0.160 52.941 53.050 0.086 0.000 0.871 175 N CB 1.228 39.740 38.487 0.043 0.000 1.377 175 N HN 0.285 nan 8.380 nan 0.000 0.493 176 A N 0.415 123.256 122.820 0.036 0.000 2.330 176 A HA 0.837 4.008 4.320 -1.915 0.000 0.329 176 A C -0.584 176.810 177.584 -0.317 0.000 1.135 176 A CA -0.537 51.404 52.037 -0.161 0.000 0.817 176 A CB 1.173 20.001 19.000 -0.287 0.000 1.269 176 A HN 0.344 nan 8.150 nan 0.000 0.469 177 M N 1.523 120.734 119.600 -0.649 0.000 2.326 177 M HA 0.611 3.942 4.480 -1.915 0.000 0.306 177 M C -1.785 174.293 176.300 -0.369 0.000 1.054 177 M CA -0.922 53.938 55.300 -0.734 0.000 0.922 177 M CB 1.468 33.258 32.600 -1.349 0.000 1.632 177 M HN 0.621 nan 8.290 nan 0.000 0.436 178 L N 6.457 127.579 121.223 -0.168 0.000 2.275 178 L HA 0.685 3.877 4.340 -1.915 0.000 0.288 178 L C -1.604 175.190 176.870 -0.126 0.000 1.046 178 L CA 0.070 54.855 54.840 -0.092 0.000 0.805 178 L CB 0.588 42.651 42.059 0.006 0.000 1.193 178 L HN 0.791 nan 8.230 nan 0.000 0.426 179 I N 6.094 126.530 120.570 -0.223 0.000 2.382 179 I HA 0.363 3.385 4.170 -1.915 0.000 0.286 179 I C -0.822 175.191 176.117 -0.173 0.000 1.002 179 I CA -0.758 60.427 61.300 -0.192 0.000 1.135 179 I CB 1.766 39.617 38.000 -0.247 0.000 1.288 179 I HN 0.287 nan 8.210 nan 0.000 0.448 180 V N 5.685 125.493 119.914 -0.177 0.000 2.435 180 V HA 0.583 3.554 4.120 -1.915 0.000 0.290 180 V C 0.097 176.006 176.094 -0.309 0.000 1.030 180 V CA -0.257 61.893 62.300 -0.251 0.000 0.881 180 V CB 1.623 33.277 31.823 -0.282 0.000 0.983 180 V HN 0.892 nan 8.190 nan 0.000 0.445 181 S N 3.313 118.852 115.700 -0.268 0.000 2.651 181 S HA 1.005 4.326 4.470 -1.915 0.000 0.279 181 S C -0.637 173.835 174.600 -0.213 0.000 1.148 181 S CA -0.224 57.801 58.200 -0.290 0.000 0.837 181 S CB 2.423 65.579 63.200 -0.073 0.000 1.138 181 S HN 1.447 nan 8.310 nan 0.000 0.478 182 A N 0.422 123.108 122.820 -0.223 0.000 2.583 182 A HA 0.697 3.868 4.320 -1.915 0.000 0.289 182 A C -1.121 176.637 177.584 0.291 0.000 1.151 182 A CA -0.707 51.281 52.037 -0.082 0.000 0.695 182 A CB 0.582 19.428 19.000 -0.257 0.000 1.290 182 A HN 0.983 nan 8.150 nan 0.000 0.419 183 H N 1.183 120.341 119.070 0.146 0.000 2.929 183 H HA 0.255 3.637 4.556 -1.956 0.000 0.317 183 H C 0.731 176.405 175.328 0.577 0.000 1.031 183 H CA 1.309 57.613 56.048 0.427 0.000 1.466 183 H CB 0.876 30.809 29.762 0.285 0.000 1.482 183 H HN 0.666 nan 8.280 nan 0.000 0.561 184 S N 4.066 120.141 115.700 0.626 0.000 2.566 184 S HA 0.260 3.581 4.470 -1.915 0.000 0.280 184 S C -0.010 174.915 174.600 0.541 0.000 1.343 184 S CA -0.396 58.101 58.200 0.496 0.000 1.036 184 S CB 0.186 63.634 63.200 0.414 0.000 0.866 184 S HN 0.565 nan 8.310 nan 0.000 0.526 185 L N 3.370 124.624 121.223 0.051 0.000 2.359 185 L HA 0.503 3.694 4.340 -1.915 0.000 0.256 185 L C -2.463 173.899 176.870 -0.847 0.000 1.026 185 L CA -2.761 51.770 54.840 -0.515 0.000 0.828 185 L CB 2.301 44.000 42.059 -0.600 0.000 1.406 185 L HN 0.448 nan 8.230 nan 0.000 0.413 186 P HA 0.008 nan 4.420 nan 0.000 0.265 186 P C 0.044 177.035 177.300 -0.516 0.000 1.193 186 P CA 0.209 62.657 63.100 -1.086 0.000 0.765 186 P CB 0.517 31.691 31.700 -0.876 0.000 0.823 187 E N 3.082 123.073 120.200 -0.348 0.000 2.209 187 E HA -0.251 2.950 4.350 -1.915 0.000 0.196 187 E C 1.586 178.092 176.600 -0.156 0.000 0.993 187 E CA 1.124 57.398 56.400 -0.211 0.000 0.819 187 E CB -0.056 29.566 29.700 -0.131 0.000 0.745 187 E HN 0.568 nan 8.360 nan 0.000 0.477 188 K N 1.416 121.723 120.400 -0.155 0.000 2.360 188 K HA -0.155 3.016 4.320 -1.915 0.000 0.201 188 K C 2.126 178.704 176.600 -0.037 0.000 1.046 188 K CA 1.394 57.627 56.287 -0.090 0.000 0.940 188 K CB -0.811 31.649 32.500 -0.066 0.000 0.748 188 K HN 0.312 nan 8.250 nan 0.000 0.465 189 I N 0.788 121.332 120.570 -0.043 0.000 2.399 189 I HA -0.306 2.715 4.170 -1.915 0.000 0.254 189 I C 2.108 178.258 176.117 0.054 0.000 1.146 189 I CA 1.614 62.941 61.300 0.046 0.000 1.412 189 I CB -0.624 37.367 38.000 -0.015 0.000 1.076 189 I HN 0.187 nan 8.210 nan 0.000 0.432 190 K N 1.656 122.045 120.400 -0.019 0.000 2.211 190 K HA -0.186 2.986 4.320 -1.915 0.000 0.204 190 K C 1.550 178.100 176.600 -0.083 0.000 1.047 190 K CA 1.750 58.020 56.287 -0.029 0.000 0.935 190 K CB -0.538 31.933 32.500 -0.048 0.000 0.728 190 K HN 0.538 nan 8.250 nan 0.000 0.452 191 E N 0.159 120.253 120.200 -0.177 0.000 2.160 191 E HA -0.147 3.054 4.350 -1.915 0.000 0.195 191 E C 0.873 177.100 176.600 -0.621 0.000 0.991 191 E CA 1.152 57.287 56.400 -0.441 0.000 0.810 191 E CB -0.138 29.185 29.700 -0.629 0.000 0.742 191 E HN 0.421 nan 8.360 nan 0.000 0.466 192 F N -0.657 119.298 119.950 0.009 0.000 2.664 192 F HA 0.296 3.670 4.527 -1.921 0.000 0.303 192 F C 1.335 177.161 175.800 0.043 0.000 1.092 192 F CA 0.307 58.322 58.000 0.025 0.000 1.305 192 F CB 0.909 39.926 39.000 0.028 0.000 1.054 192 F HN -0.028 nan 8.300 nan 0.000 0.565 193 G N 0.821 109.691 108.800 0.117 0.000 2.176 193 G HA2 -0.294 2.517 3.960 -1.915 0.000 0.252 193 G HA3 -0.294 2.517 3.960 -1.915 0.000 0.252 193 G C -0.022 174.968 174.900 0.151 0.000 1.024 193 G CA 0.105 45.267 45.100 0.104 0.000 0.755 193 G HN 0.326 nan 8.290 nan 0.000 0.507 194 D N 0.560 121.068 120.400 0.180 0.000 2.487 194 D HA 0.164 3.655 4.640 -1.915 0.000 0.243 194 D C -0.162 176.268 176.300 0.218 0.000 1.154 194 D CA -0.748 53.387 54.000 0.225 0.000 0.876 194 D CB 1.132 42.035 40.800 0.173 0.000 1.161 194 D HN 0.249 nan 8.370 nan 0.000 0.478 195 P HA -0.084 nan 4.420 nan 0.000 0.249 195 P C 1.202 178.646 177.300 0.240 0.000 1.229 195 P CA 0.083 63.316 63.100 0.221 0.000 0.788 195 P CB 0.038 31.864 31.700 0.211 0.000 1.072 196 Y N 3.423 123.805 120.300 0.137 0.000 2.069 196 Y HA -0.185 3.211 4.550 -1.923 0.000 0.278 196 Y C -0.751 175.228 175.900 0.133 0.000 1.175 196 Y CA 2.455 60.614 58.100 0.099 0.000 1.134 196 Y CB -1.990 36.495 38.460 0.042 0.000 0.965 196 Y HN 0.074 nan 8.280 nan 0.000 0.498 197 P HA -0.105 nan 4.420 nan 0.000 0.217 197 P C 1.161 178.580 177.300 0.199 0.000 1.150 197 P CA 2.111 65.377 63.100 0.278 0.000 0.832 197 P CB 0.007 31.879 31.700 0.287 0.000 0.787 198 D N -0.610 119.850 120.400 0.100 0.000 2.144 198 D HA -0.147 3.344 4.640 -1.915 0.000 0.199 198 D C 2.089 178.374 176.300 -0.025 0.000 0.984 198 D CA 1.054 55.086 54.000 0.053 0.000 0.834 198 D CB -0.499 40.326 40.800 0.042 0.000 0.955 198 D HN 0.306 nan 8.370 nan 0.000 0.465 199 Q N -0.194 119.518 119.800 -0.145 0.000 2.119 199 Q HA -0.113 3.078 4.340 -1.915 0.000 0.201 199 Q C 2.224 177.897 176.000 -0.545 0.000 0.972 199 Q CA 0.539 56.061 55.803 -0.469 0.000 0.847 199 Q CB -0.099 28.360 28.738 -0.465 0.000 0.903 199 Q HN 0.200 nan 8.270 nan 0.000 0.433 200 L N -0.023 120.823 121.223 -0.627 0.000 2.046 200 L HA -0.179 3.012 4.340 -1.915 0.000 0.208 200 L C 1.830 178.437 176.870 -0.438 0.000 1.077 200 L CA 1.997 56.368 54.840 -0.782 0.000 0.747 200 L CB -0.467 40.985 42.059 -1.011 0.000 0.896 200 L HN 0.157 nan 8.230 nan 0.000 0.432 201 H N -0.724 118.186 119.070 -0.266 0.000 2.421 201 H HA -0.142 3.264 4.556 -1.916 0.000 0.298 201 H C 2.198 177.493 175.328 -0.055 0.000 1.087 201 H CA 1.749 57.725 56.048 -0.119 0.000 1.330 201 H CB 0.105 29.835 29.762 -0.053 0.000 1.388 201 H HN 0.531 nan 8.280 nan 0.000 0.526 202 E N -0.049 120.181 120.200 0.050 0.000 2.072 202 E HA -0.147 3.054 4.350 -1.915 0.000 0.191 202 E C 2.188 178.854 176.600 0.109 0.000 0.985 202 E CA 0.951 57.411 56.400 0.100 0.000 0.801 202 E CB 0.095 29.898 29.700 0.171 0.000 0.750 202 E HN 0.292 nan 8.360 nan 0.000 0.452 203 S N 0.344 116.093 115.700 0.082 0.000 2.365 203 S HA -0.252 3.070 4.470 -1.915 0.000 0.225 203 S C 1.984 176.543 174.600 -0.067 0.000 1.039 203 S CA 1.266 59.537 58.200 0.117 0.000 1.033 203 S CB -0.327 62.969 63.200 0.161 0.000 0.887 203 S HN 0.487 nan 8.310 nan 0.000 0.447 204 A N 1.426 124.152 122.820 -0.158 0.000 1.877 204 A HA -0.141 3.030 4.320 -1.915 0.000 0.216 204 A C 2.034 179.349 177.584 -0.449 0.000 1.186 204 A CA 1.785 53.650 52.037 -0.287 0.000 0.620 204 A CB -0.568 18.324 19.000 -0.180 0.000 0.822 204 A HN 0.467 nan 8.150 nan 0.000 0.443 205 K N -0.214 120.057 120.400 -0.215 0.000 2.032 205 K HA -0.139 3.032 4.320 -1.915 0.000 0.209 205 K C 1.945 178.437 176.600 -0.180 0.000 1.048 205 K CA 1.693 57.876 56.287 -0.174 0.000 0.927 205 K CB -0.362 32.162 32.500 0.041 0.000 0.712 205 K HN 0.499 nan 8.250 nan 0.000 0.441 206 L N 0.645 121.816 121.223 -0.087 0.000 2.046 206 L HA -0.181 3.010 4.340 -1.915 0.000 0.208 206 L C 2.482 179.291 176.870 -0.102 0.000 1.077 206 L CA 1.071 55.882 54.840 -0.047 0.000 0.747 206 L CB -0.303 41.780 42.059 0.039 0.000 0.896 206 L HN 0.222 nan 8.230 nan 0.000 0.432 207 I N -0.365 120.111 120.570 -0.157 0.000 2.233 207 I HA -0.215 2.806 4.170 -1.915 0.000 0.243 207 I C 2.794 178.766 176.117 -0.241 0.000 1.093 207 I CA 1.018 62.218 61.300 -0.166 0.000 1.380 207 I CB -0.397 37.495 38.000 -0.181 0.000 1.067 207 I HN 0.163 nan 8.210 nan 0.000 0.413 208 A N 0.356 122.936 122.820 -0.399 0.000 1.902 208 A HA -0.270 2.901 4.320 -1.915 0.000 0.217 208 A C 2.319 179.741 177.584 -0.271 0.000 1.181 208 A CA 1.978 53.751 52.037 -0.441 0.000 0.623 208 A CB -0.655 17.829 19.000 -0.860 0.000 0.818 208 A HN 0.515 nan 8.150 nan 0.000 0.443 209 E N -0.430 119.641 120.200 -0.216 0.000 2.031 209 E HA -0.127 3.075 4.350 -1.915 0.000 0.193 209 E C 2.105 178.643 176.600 -0.104 0.000 0.994 209 E CA 1.178 57.506 56.400 -0.120 0.000 0.800 209 E CB -0.520 29.134 29.700 -0.076 0.000 0.752 209 E HN 0.465 nan 8.360 nan 0.000 0.447 210 G N 0.482 109.223 108.800 -0.100 0.000 2.442 210 G HA2 -0.238 2.573 3.960 -1.915 0.000 0.219 210 G HA3 -0.238 2.573 3.960 -1.915 0.000 0.219 210 G C 1.536 176.377 174.900 -0.099 0.000 1.141 210 G CA 0.893 45.946 45.100 -0.078 0.000 0.763 210 G HN 0.419 nan 8.290 nan 0.000 0.554 211 A N -0.425 122.310 122.820 -0.142 0.000 2.178 211 A HA 0.473 3.644 4.320 -1.915 0.000 0.211 211 A C 1.966 179.426 177.584 -0.207 0.000 1.157 211 A CA 1.263 53.194 52.037 -0.176 0.000 0.780 211 A CB -0.364 18.500 19.000 -0.226 0.000 0.828 211 A HN 1.615 nan 8.150 nan 0.000 0.476 212 G N -0.972 107.722 108.800 -0.176 0.000 2.198 212 G HA2 -0.158 2.653 3.960 -1.915 0.000 0.257 212 G HA3 -0.158 2.653 3.960 -1.915 0.000 0.257 212 G C -0.039 174.734 174.900 -0.211 0.000 1.042 212 G CA 0.228 45.233 45.100 -0.158 0.000 0.791 212 G HN 0.799 nan 8.290 nan 0.000 0.502 213 V N 1.334 121.092 119.914 -0.259 0.000 2.350 213 V HA 0.484 3.455 4.120 -1.915 0.000 0.276 213 V C 1.439 177.474 176.094 -0.099 0.000 1.028 213 V CA 0.445 62.572 62.300 -0.288 0.000 0.860 213 V CB 1.425 32.983 31.823 -0.442 0.000 0.990 213 V HN 0.742 nan 8.190 nan 0.000 0.453 214 S N 2.935 118.612 115.700 -0.040 0.000 2.478 214 S HA 0.190 3.512 4.470 -1.915 0.000 0.222 214 S C 0.529 175.181 174.600 0.086 0.000 1.008 214 S CA -0.005 58.218 58.200 0.039 0.000 0.928 214 S CB 0.223 63.431 63.200 0.014 0.000 0.781 214 S HN 0.670 nan 8.310 nan 0.000 0.518 215 E N 1.509 121.744 120.200 0.058 0.000 2.102 215 E HA 0.453 3.654 4.350 -1.915 0.000 0.263 215 E C -1.238 175.376 176.600 0.023 0.000 0.894 215 E CA -0.489 55.918 56.400 0.012 0.000 0.746 215 E CB 1.213 30.916 29.700 0.003 0.000 1.129 215 E HN 0.696 nan 8.360 nan 0.000 0.416 216 Y N 0.332 120.553 120.300 -0.130 0.000 2.655 216 Y HA 0.832 4.232 4.550 -1.917 0.000 0.336 216 Y C -1.528 174.296 175.900 -0.128 0.000 1.154 216 Y CA -1.214 56.794 58.100 -0.154 0.000 1.055 216 Y CB 1.161 39.534 38.460 -0.145 0.000 1.295 216 Y HN 0.336 nan 8.280 nan 0.000 0.465 217 A N 0.854 123.635 122.820 -0.066 0.000 2.606 217 A HA 0.771 3.942 4.320 -1.915 0.000 0.293 217 A C -2.185 175.349 177.584 -0.083 0.000 1.082 217 A CA -0.794 51.155 52.037 -0.146 0.000 0.685 217 A CB 1.608 20.547 19.000 -0.101 0.000 1.284 217 A HN 0.865 nan 8.150 nan 0.000 0.408 218 V N 0.762 120.575 119.914 -0.169 0.000 2.495 218 V HA 0.791 3.762 4.120 -1.915 0.000 0.298 218 V C 0.649 176.531 176.094 -0.354 0.000 1.031 218 V CA 0.373 62.457 62.300 -0.361 0.000 0.871 218 V CB 1.507 32.911 31.823 -0.698 0.000 0.988 218 V HN 1.458 nan 8.190 nan 0.000 0.432 219 G N 2.709 111.242 108.800 -0.446 0.000 2.733 219 G HA2 0.722 3.534 3.960 -1.915 0.000 0.288 219 G HA3 0.722 3.534 3.960 -1.915 0.000 0.288 219 G C -2.198 172.357 174.900 -0.576 0.000 1.373 219 G CA -0.662 44.238 45.100 -0.334 0.000 0.895 219 G HN 0.552 nan 8.290 nan 0.000 0.479 220 W N -0.427 120.884 121.300 0.018 0.000 2.799 220 W HA 0.666 4.183 4.660 -1.905 0.000 0.349 220 W C 0.078 176.632 176.519 0.059 0.000 1.100 220 W CA -0.604 56.768 57.345 0.044 0.000 1.174 220 W CB 2.090 31.593 29.460 0.071 0.000 1.427 220 W HN 0.757 nan 8.180 nan 0.000 0.547 221 Q N -0.635 119.362 119.800 0.330 0.000 2.511 221 Q HA 0.592 3.783 4.340 -1.915 0.000 0.289 221 Q C -0.335 175.680 176.000 0.026 0.000 1.021 221 Q CA -0.846 55.053 55.803 0.159 0.000 0.785 221 Q CB 1.845 30.662 28.738 0.132 0.000 1.472 221 Q HN 0.495 nan 8.270 nan 0.000 0.411 222 S N -0.817 114.839 115.700 -0.074 0.000 3.586 222 S HA -0.222 3.099 4.470 -1.915 0.000 0.309 222 S C -0.096 174.315 174.600 -0.315 0.000 1.195 222 S CA 1.354 59.426 58.200 -0.213 0.000 0.895 222 S CB -2.042 60.975 63.200 -0.305 0.000 0.983 222 S HN 0.821 nan 8.310 nan 0.000 0.563 223 E N 1.059 121.117 120.200 -0.236 0.000 2.442 223 E HA 0.405 3.606 4.350 -1.915 0.000 0.262 223 E C 0.995 177.125 176.600 -0.783 0.000 1.004 223 E CA 0.145 56.241 56.400 -0.508 0.000 0.928 223 E CB 0.276 29.697 29.700 -0.465 0.000 0.937 223 E HN 0.388 nan 8.360 nan 0.000 0.446 224 G N 1.560 109.482 108.800 -1.464 0.000 2.553 224 G HA2 0.072 2.883 3.960 -1.915 0.000 0.278 224 G HA3 0.072 2.883 3.960 -1.915 0.000 0.278 224 G C -0.535 173.861 174.900 -0.840 0.000 1.349 224 G CA -0.647 43.946 45.100 -0.846 0.000 1.037 224 G HN 0.623 nan 8.290 nan 0.000 0.508 225 N N -0.258 118.264 118.700 -0.296 0.000 2.569 225 N HA 0.457 4.048 4.740 -1.915 0.000 0.254 225 N C -0.341 175.209 175.510 0.068 0.000 1.004 225 N CA -0.407 52.557 53.050 -0.143 0.000 0.904 225 N CB 1.097 39.537 38.487 -0.078 0.000 1.165 225 N HN 0.706 nan 8.380 nan 0.000 0.513 226 T N -0.024 114.655 114.554 0.208 0.000 2.865 226 T HA 0.545 3.746 4.350 -1.915 0.000 0.294 226 T C -1.869 172.964 174.700 0.221 0.000 1.119 226 T CA -1.310 60.952 62.100 0.269 0.000 1.007 226 T CB 1.718 70.826 68.868 0.399 0.000 1.225 226 T HN 0.119 nan 8.240 nan 0.000 0.515 227 P HA 0.060 nan 4.420 nan 0.000 0.221 227 P C 0.076 177.452 177.300 0.127 0.000 1.150 227 P CA 0.739 63.908 63.100 0.115 0.000 0.800 227 P CB -0.308 31.439 31.700 0.079 0.000 0.787 228 D N 0.934 121.417 120.400 0.139 0.000 2.339 228 D HA 0.184 3.675 4.640 -1.915 0.000 0.245 228 D C -2.523 173.869 176.300 0.153 0.000 1.115 228 D CA -2.211 51.844 54.000 0.093 0.000 0.917 228 D CB -0.262 40.552 40.800 0.024 0.000 1.192 228 D HN 0.059 nan 8.370 nan 0.000 0.428 229 P HA 0.174 nan 4.420 nan 0.000 0.272 229 P C -0.868 176.503 177.300 0.118 0.000 1.223 229 P CA -0.386 62.799 63.100 0.142 0.000 0.784 229 P CB 0.371 32.107 31.700 0.061 0.000 0.923 230 W N 0.943 122.209 121.300 -0.057 0.000 2.647 230 W HA 0.454 5.152 4.660 0.063 0.000 0.353 230 W C -0.117 176.306 176.519 -0.160 0.000 1.080 230 W CA -0.644 56.638 57.345 -0.105 0.000 1.208 230 W CB 0.487 29.904 29.460 -0.073 0.000 1.396 230 W HN 0.165 nan 8.180 nan 0.000 0.573 231 L N 2.635 123.788 121.223 -0.117 0.000 2.525 231 L HA 0.369 3.560 4.340 -1.915 0.000 0.278 231 L C 0.905 177.646 176.870 -0.215 0.000 1.218 231 L CA 0.666 55.252 54.840 -0.423 0.000 0.878 231 L CB -0.549 40.780 42.059 -1.217 0.000 1.127 231 L HN 0.574 nan 8.230 nan 0.000 0.492 232 G N 3.195 111.987 108.800 -0.014 0.000 2.798 232 G HA2 0.721 3.532 3.960 -1.915 0.000 0.286 232 G HA3 0.721 3.532 3.960 -1.915 0.000 0.286 232 G C -2.874 172.270 174.900 0.407 0.000 1.389 232 G CA -0.823 44.431 45.100 0.257 0.000 0.894 232 G HN 0.411 nan 8.290 nan 0.000 0.488 233 P HA 0.293 nan 4.420 nan 0.000 0.281 233 P C -0.866 176.579 177.300 0.242 0.000 1.249 233 P CA -0.332 62.898 63.100 0.217 0.000 0.810 233 P CB 1.686 33.469 31.700 0.140 0.000 1.008 234 D N 0.014 120.518 120.400 0.173 0.000 2.414 234 D HA 0.003 3.495 4.640 -1.915 0.000 0.242 234 D C 1.538 177.895 176.300 0.095 0.000 1.129 234 D CA -0.361 53.723 54.000 0.140 0.000 0.885 234 D CB 0.830 41.678 40.800 0.080 0.000 1.198 234 D HN 0.147 nan 8.370 nan 0.000 0.437 235 V N 1.137 121.102 119.914 0.085 0.000 2.469 235 V HA -0.293 2.678 4.120 -1.915 0.000 0.251 235 V C 1.793 177.911 176.094 0.040 0.000 1.064 235 V CA 1.559 63.907 62.300 0.081 0.000 1.066 235 V CB -1.066 30.824 31.823 0.111 0.000 0.667 235 V HN 0.619 nan 8.190 nan 0.000 0.461 236 Q N 0.289 120.084 119.800 -0.008 0.000 2.079 236 Q HA -0.155 3.036 4.340 -1.915 0.000 0.200 236 Q C 2.173 178.149 176.000 -0.040 0.000 0.974 236 Q CA 1.912 57.680 55.803 -0.059 0.000 0.840 236 Q CB -0.263 28.428 28.738 -0.078 0.000 0.898 236 Q HN 0.674 nan 8.270 nan 0.000 0.430 237 D N 0.454 120.852 120.400 -0.003 0.000 2.123 237 D HA -0.114 3.377 4.640 -1.915 0.000 0.200 237 D C 1.906 178.224 176.300 0.031 0.000 0.976 237 D CA 0.599 54.608 54.000 0.015 0.000 0.831 237 D CB -0.088 40.732 40.800 0.034 0.000 0.974 237 D HN 0.086 nan 8.370 nan 0.000 0.469 238 L N 1.216 122.464 121.223 0.042 0.000 2.012 238 L HA -0.159 3.033 4.340 -1.915 0.000 0.210 238 L C 2.212 179.112 176.870 0.051 0.000 1.073 238 L CA 1.799 56.674 54.840 0.057 0.000 0.748 238 L CB -1.045 41.048 42.059 0.056 0.000 0.891 238 L HN -0.057 nan 8.230 nan 0.000 0.431 239 T N -0.482 114.053 114.554 -0.032 0.000 2.684 239 T HA -0.269 2.932 4.350 -1.915 0.000 0.267 239 T C 2.029 176.654 174.700 -0.125 0.000 1.036 239 T CA 1.909 63.858 62.100 -0.251 0.000 1.148 239 T CB -0.297 68.329 68.868 -0.404 0.000 0.863 239 T HN 0.344 nan 8.240 nan 0.000 0.436 240 R N 0.627 121.098 120.500 -0.048 0.000 2.075 240 R HA -0.122 3.069 4.340 -1.915 0.000 0.232 240 R C 2.291 178.691 176.300 0.166 0.000 1.126 240 R CA 1.817 57.950 56.100 0.055 0.000 0.963 240 R CB -0.336 29.971 30.300 0.012 0.000 0.858 240 R HN 0.334 nan 8.270 nan 0.000 0.435 241 D N 0.159 120.633 120.400 0.124 0.000 2.097 241 D HA -0.161 3.330 4.640 -1.915 0.000 0.195 241 D C 1.950 178.361 176.300 0.185 0.000 0.989 241 D CA 1.290 55.368 54.000 0.130 0.000 0.827 241 D CB -0.048 40.809 40.800 0.095 0.000 0.966 241 D HN 0.254 nan 8.370 nan 0.000 0.456 242 L N -0.603 120.775 121.223 0.259 0.000 2.083 242 L HA -0.100 3.091 4.340 -1.915 0.000 0.209 242 L C 2.290 179.454 176.870 0.489 0.000 1.083 242 L CA 0.756 55.832 54.840 0.393 0.000 0.752 242 L CB -0.518 41.834 42.059 0.490 0.000 0.899 242 L HN 0.107 nan 8.230 nan 0.000 0.433 243 F N 1.148 121.344 119.950 0.409 0.000 2.102 243 F HA -0.217 3.161 4.527 -1.915 0.000 0.298 243 F C 2.432 178.310 175.800 0.131 0.000 1.105 243 F CA 1.693 59.893 58.000 0.333 0.000 1.239 243 F CB -0.150 39.022 39.000 0.287 0.000 0.991 243 F HN 0.056 nan 8.300 nan 0.000 0.474 244 E N -0.276 119.977 120.200 0.089 0.000 2.150 244 E HA -0.263 2.938 4.350 -1.915 0.000 0.193 244 E C 2.130 178.655 176.600 -0.124 0.000 0.985 244 E CA 1.370 57.736 56.400 -0.057 0.000 0.814 244 E CB -0.283 29.461 29.700 0.074 0.000 0.752 244 E HN 0.709 nan 8.360 nan 0.000 0.466 245 Q N 0.296 120.061 119.800 -0.059 0.000 2.212 245 Q HA -0.009 3.182 4.340 -1.915 0.000 0.199 245 Q C 1.435 177.335 176.000 -0.168 0.000 0.950 245 Q CA 0.942 56.700 55.803 -0.075 0.000 0.863 245 Q CB 0.237 28.972 28.738 -0.005 0.000 0.944 245 Q HN -0.032 nan 8.270 nan 0.000 0.465 246 K N -0.785 119.451 120.400 -0.274 0.000 2.554 246 K HA 0.183 3.354 4.320 -1.915 0.000 0.211 246 K C 0.216 176.423 176.600 -0.654 0.000 1.226 246 K CA 0.392 56.394 56.287 -0.474 0.000 1.025 246 K CB 1.685 33.821 32.500 -0.608 0.000 1.021 246 K HN 0.357 nan 8.250 nan 0.000 0.600 247 G N 2.101 110.523 108.800 -0.631 0.000 2.179 247 G HA2 -0.302 2.509 3.960 -1.915 0.000 0.257 247 G HA3 -0.302 2.509 3.960 -1.915 0.000 0.257 247 G C -0.123 174.644 174.900 -0.221 0.000 1.010 247 G CA 0.152 44.885 45.100 -0.611 0.000 0.736 247 G HN 0.227 nan 8.290 nan 0.000 0.513 248 Y N -0.266 120.057 120.300 0.038 0.000 2.805 248 Y HA 0.201 3.602 4.550 -1.914 0.000 0.337 248 Y C 1.836 177.811 175.900 0.124 0.000 1.252 248 Y CA 1.119 59.194 58.100 -0.043 0.000 1.515 248 Y CB 0.450 38.662 38.460 -0.414 0.000 1.305 248 Y HN 0.321 nan 8.280 nan 0.000 0.600 249 Q N 1.350 121.254 119.800 0.175 0.000 2.319 249 Q HA 0.448 3.639 4.340 -1.915 0.000 0.209 249 Q C -0.344 175.733 176.000 0.129 0.000 0.884 249 Q CA 0.222 56.128 55.803 0.172 0.000 0.938 249 Q CB 0.652 29.456 28.738 0.110 0.000 1.098 249 Q HN 0.682 nan 8.270 nan 0.000 0.517 250 A N 0.334 123.160 122.820 0.010 0.000 2.547 250 A HA 0.671 3.842 4.320 -1.915 0.000 0.297 250 A C -1.752 175.695 177.584 -0.228 0.000 1.056 250 A CA -0.532 51.531 52.037 0.044 0.000 0.688 250 A CB 0.924 19.976 19.000 0.087 0.000 1.282 250 A HN 0.133 nan 8.150 nan 0.000 0.400 251 F N 1.120 121.088 119.950 0.029 0.000 2.507 251 F HA 0.580 3.960 4.527 -1.911 0.000 0.325 251 F C -0.054 175.601 175.800 -0.241 0.000 1.116 251 F CA -0.638 57.258 58.000 -0.173 0.000 0.930 251 F CB 2.576 41.474 39.000 -0.169 0.000 1.146 251 F HN 0.318 nan 8.300 nan 0.000 0.447 252 V N 4.091 123.855 119.914 -0.249 0.000 2.357 252 V HA 0.306 3.278 4.120 -1.915 0.000 0.284 252 V C -1.045 174.828 176.094 -0.368 0.000 1.018 252 V CA -0.984 61.196 62.300 -0.200 0.000 0.841 252 V CB 0.913 32.659 31.823 -0.128 0.000 0.991 252 V HN 0.512 nan 8.190 nan 0.000 0.437 253 Y N 3.431 123.663 120.300 -0.112 0.000 2.353 253 Y HA 0.517 3.918 4.550 -1.915 0.000 0.340 253 Y C 0.196 176.034 175.900 -0.103 0.000 0.972 253 Y CA -0.684 57.357 58.100 -0.098 0.000 1.157 253 Y CB 1.768 40.164 38.460 -0.107 0.000 1.157 253 Y HN 0.360 nan 8.280 nan 0.000 0.495 254 V N 6.640 126.495 119.914 -0.097 0.000 2.257 254 V HA 0.266 3.237 4.120 -1.915 0.000 0.269 254 V C -2.358 173.515 176.094 -0.369 0.000 1.040 254 V CA -1.972 60.108 62.300 -0.365 0.000 0.813 254 V CB 1.094 32.594 31.823 -0.538 0.000 1.065 254 V HN 0.560 nan 8.190 nan 0.000 0.457 255 P HA 0.124 nan 4.420 nan 0.000 0.225 255 P C 0.966 178.294 177.300 0.047 0.000 1.813 255 P CA 0.213 63.360 63.100 0.079 0.000 1.013 255 P CB 0.982 32.858 31.700 0.293 0.000 1.961 256 V N 2.461 122.212 119.914 -0.270 0.000 2.568 256 V HA -0.158 2.813 4.120 -1.915 0.000 0.253 256 V C 2.129 178.319 176.094 0.160 0.000 1.072 256 V CA 2.712 64.872 62.300 -0.233 0.000 1.084 256 V CB -1.142 30.455 31.823 -0.378 0.000 0.676 256 V HN 0.454 nan 8.190 nan 0.000 0.469 257 G N -0.907 107.940 108.800 0.079 0.000 2.470 257 G HA2 -0.096 2.715 3.960 -1.915 0.000 0.220 257 G HA3 -0.096 2.715 3.960 -1.915 0.000 0.220 257 G C 0.396 175.177 174.900 -0.198 0.000 1.121 257 G CA 0.277 45.353 45.100 -0.039 0.000 0.766 257 G HN 0.520 nan 8.290 nan 0.000 0.553 258 F N -1.022 119.083 119.950 0.258 0.000 2.458 258 F HA 0.447 3.815 4.527 -1.932 0.000 0.330 258 F C 0.868 176.822 175.800 0.256 0.000 1.082 258 F CA -1.095 57.057 58.000 0.252 0.000 0.995 258 F CB 2.129 41.262 39.000 0.221 0.000 1.170 258 F HN -0.116 nan 8.300 nan 0.000 0.478 259 V N -1.099 119.028 119.914 0.355 0.000 3.528 259 V HA 0.781 3.752 4.120 -1.915 0.000 0.294 259 V C 0.160 176.235 176.094 -0.033 0.000 1.404 259 V CA 0.302 62.691 62.300 0.147 0.000 1.065 259 V CB -0.314 31.637 31.823 0.213 0.000 0.904 259 V HN 0.777 nan 8.190 nan 0.000 0.435 260 A N -0.406 122.395 122.820 -0.031 0.000 2.606 260 A HA 0.693 3.864 4.320 -1.915 0.000 0.293 260 A C -1.408 176.036 177.584 -0.232 0.000 1.082 260 A CA -0.470 51.429 52.037 -0.229 0.000 0.685 260 A CB 1.118 19.822 19.000 -0.494 0.000 1.284 260 A HN 0.115 nan 8.150 nan 0.000 0.408 261 D N 2.352 122.667 120.400 -0.140 0.000 2.540 261 D HA 0.338 3.829 4.640 -1.915 0.000 0.237 261 D C 0.060 176.439 176.300 0.131 0.000 1.181 261 D CA 1.090 55.092 54.000 0.004 0.000 1.119 261 D CB -0.468 40.367 40.800 0.059 0.000 1.119 261 D HN 0.415 nan 8.370 nan 0.000 0.498 262 H N 0.043 119.156 119.070 0.072 0.000 2.858 262 H HA 0.240 3.645 4.556 -1.917 0.000 0.318 262 H C 0.987 176.328 175.328 0.021 0.000 1.419 262 H CA -0.971 55.123 56.048 0.077 0.000 1.373 262 H CB 0.351 30.187 29.762 0.123 0.000 1.915 262 H HN 0.028 nan 8.280 nan 0.000 0.704 263 L N 0.857 122.173 121.223 0.156 0.000 2.083 263 L HA -0.116 3.076 4.340 -1.915 0.000 0.209 263 L C 1.595 178.465 176.870 -0.001 0.000 1.083 263 L CA 1.715 56.546 54.840 -0.016 0.000 0.752 263 L CB -0.469 41.486 42.059 -0.173 0.000 0.899 263 L HN 0.565 nan 8.230 nan 0.000 0.433 264 E N -1.393 118.789 120.200 -0.030 0.000 2.204 264 E HA -0.172 3.030 4.350 -1.915 0.000 0.195 264 E C 2.077 178.481 176.600 -0.327 0.000 0.990 264 E CA 1.410 57.683 56.400 -0.210 0.000 0.821 264 E CB -0.144 29.286 29.700 -0.449 0.000 0.750 264 E HN 0.380 nan 8.360 nan 0.000 0.477 265 V N 0.070 119.825 119.914 -0.265 0.000 2.436 265 V HA -0.069 2.902 4.120 -1.915 0.000 0.240 265 V C 2.003 178.072 176.094 -0.042 0.000 1.040 265 V CA 0.827 63.029 62.300 -0.163 0.000 1.052 265 V CB -0.281 31.487 31.823 -0.092 0.000 0.707 265 V HN 0.207 nan 8.190 nan 0.000 0.469 266 L N -1.477 119.751 121.223 0.009 0.000 2.201 266 L HA -0.159 3.032 4.340 -1.915 0.000 0.212 266 L C 2.276 179.177 176.870 0.053 0.000 1.105 266 L CA 1.825 56.690 54.840 0.042 0.000 0.775 266 L CB -0.373 41.726 42.059 0.067 0.000 0.913 266 L HN 0.414 nan 8.230 nan 0.000 0.440 267 Y N -0.082 120.169 120.300 -0.082 0.000 2.472 267 Y HA -0.022 3.374 4.550 -1.922 0.000 0.288 267 Y C 2.199 178.072 175.900 -0.044 0.000 1.154 267 Y CA 0.633 58.696 58.100 -0.062 0.000 1.238 267 Y CB 0.290 38.671 38.460 -0.132 0.000 1.287 267 Y HN 0.040 nan 8.280 nan 0.000 0.524 268 D N -0.215 120.196 120.400 0.019 0.000 2.224 268 D HA -0.098 3.393 4.640 -1.915 0.000 0.205 268 D C 1.077 177.279 176.300 -0.163 0.000 0.965 268 D CA 1.254 55.218 54.000 -0.060 0.000 0.852 268 D CB -0.111 40.662 40.800 -0.045 0.000 0.947 268 D HN 0.498 nan 8.370 nan 0.000 0.494 269 N N 0.041 118.643 118.700 -0.162 0.000 2.319 269 N HA -0.048 3.543 4.740 -1.915 0.000 0.189 269 N C 0.990 176.348 175.510 -0.254 0.000 1.042 269 N CA 0.515 53.445 53.050 -0.200 0.000 0.879 269 N CB 0.184 38.623 38.487 -0.079 0.000 1.052 269 N HN -0.118 nan 8.380 nan 0.000 0.446 270 D N -0.737 119.563 120.400 -0.166 0.000 2.310 270 D HA -0.105 3.386 4.640 -1.915 0.000 0.212 270 D C 0.964 177.005 176.300 -0.431 0.000 0.965 270 D CA 0.725 54.563 54.000 -0.270 0.000 0.879 270 D CB 0.099 40.859 40.800 -0.066 0.000 0.921 270 D HN 0.348 nan 8.370 nan 0.000 0.510 271 Y N 0.890 120.860 120.300 -0.550 0.000 2.439 271 Y HA 0.148 3.546 4.550 -1.920 0.000 0.281 271 Y C 1.969 177.520 175.900 -0.581 0.000 1.145 271 Y CA 0.761 58.467 58.100 -0.657 0.000 1.252 271 Y CB 0.093 37.923 38.460 -1.051 0.000 1.271 271 Y HN -0.222 nan 8.280 nan 0.000 0.516 272 E N -0.475 119.292 120.200 -0.722 0.000 2.072 272 E HA -0.195 3.006 4.350 -1.915 0.000 0.191 272 E C 2.163 178.435 176.600 -0.547 0.000 0.985 272 E CA 1.563 57.584 56.400 -0.631 0.000 0.801 272 E CB -0.293 29.237 29.700 -0.282 0.000 0.750 272 E HN 0.459 nan 8.360 nan 0.000 0.452 273 C N 0.747 119.745 119.300 -0.502 0.000 2.457 273 C HA -0.020 3.292 4.460 -1.915 0.000 0.278 273 C C 2.523 177.226 174.990 -0.478 0.000 1.309 273 C CA 0.413 59.150 59.018 -0.468 0.000 1.735 273 C CB -0.459 26.870 27.740 -0.685 0.000 1.992 273 C HN 0.321 nan 8.230 nan 0.000 0.493 274 K N 1.663 121.623 120.400 -0.734 0.000 2.097 274 K HA -0.094 3.078 4.320 -1.915 0.000 0.206 274 K C 1.681 177.964 176.600 -0.528 0.000 1.049 274 K CA 1.511 57.328 56.287 -0.783 0.000 0.933 274 K CB -0.618 31.236 32.500 -1.076 0.000 0.717 274 K HN 0.300 nan 8.250 nan 0.000 0.442 275 V N 0.067 119.608 119.914 -0.622 0.000 2.332 275 V HA -0.246 2.725 4.120 -1.915 0.000 0.248 275 V C 2.256 178.146 176.094 -0.339 0.000 1.055 275 V CA 1.827 63.827 62.300 -0.501 0.000 1.038 275 V CB -0.358 31.090 31.823 -0.625 0.000 0.651 275 V HN 0.179 nan 8.190 nan 0.000 0.450 276 V N 0.735 120.451 119.914 -0.329 0.000 2.307 276 V HA -0.229 2.742 4.120 -1.915 0.000 0.245 276 V C 2.791 178.735 176.094 -0.250 0.000 1.045 276 V CA 2.429 64.574 62.300 -0.259 0.000 1.024 276 V CB -1.259 30.418 31.823 -0.243 0.000 0.651 276 V HN 0.817 nan 8.190 nan 0.000 0.449 277 T N -1.981 112.446 114.554 -0.212 0.000 2.788 277 T HA -0.236 2.966 4.350 -1.915 0.000 0.268 277 T C 1.572 176.188 174.700 -0.139 0.000 1.044 277 T CA 1.680 63.705 62.100 -0.125 0.000 1.139 277 T CB -0.519 68.401 68.868 0.088 0.000 0.867 277 T HN 0.362 nan 8.240 nan 0.000 0.454 278 D N 1.438 121.738 120.400 -0.166 0.000 2.149 278 D HA -0.066 3.426 4.640 -1.915 0.000 0.198 278 D C 1.920 178.131 176.300 -0.148 0.000 0.990 278 D CA 1.272 55.183 54.000 -0.149 0.000 0.839 278 D CB -0.636 40.064 40.800 -0.167 0.000 0.948 278 D HN 0.483 nan 8.370 nan 0.000 0.460 279 D N -0.147 120.148 120.400 -0.175 0.000 2.144 279 D HA -0.078 3.414 4.640 -1.915 0.000 0.200 279 D C 1.985 178.173 176.300 -0.187 0.000 0.978 279 D CA 0.632 54.538 54.000 -0.156 0.000 0.833 279 D CB -0.006 40.703 40.800 -0.152 0.000 0.961 279 D HN 0.396 nan 8.370 nan 0.000 0.470 280 I N -4.235 116.155 120.570 -0.300 0.000 3.578 280 I HA 0.344 3.366 4.170 -1.915 0.000 0.295 280 I C 1.313 177.188 176.117 -0.404 0.000 1.280 280 I CA 0.576 61.554 61.300 -0.538 0.000 1.347 280 I CB -0.087 37.224 38.000 -1.148 0.000 1.051 280 I HN 0.093 nan 8.210 nan 0.000 0.460 281 G N 1.726 110.405 108.800 -0.202 0.000 2.149 281 G HA2 -0.153 2.658 3.960 -1.915 0.000 0.235 281 G HA3 -0.153 2.658 3.960 -1.915 0.000 0.235 281 G C 0.188 175.075 174.900 -0.022 0.000 1.018 281 G CA 0.073 45.125 45.100 -0.080 0.000 0.728 281 G HN 0.939 nan 8.290 nan 0.000 0.508 282 A N -0.331 122.476 122.820 -0.020 0.000 2.294 282 A HA 0.887 4.059 4.320 -1.915 0.000 0.330 282 A C 0.692 178.337 177.584 0.102 0.000 1.133 282 A CA 0.419 52.525 52.037 0.114 0.000 0.836 282 A CB 1.054 20.234 19.000 0.300 0.000 1.190 282 A HN 0.992 nan 8.150 nan 0.000 0.492 283 S N -0.088 115.678 115.700 0.110 0.000 2.580 283 S HA 0.383 3.704 4.470 -1.915 0.000 0.274 283 S C -0.832 173.794 174.600 0.042 0.000 1.329 283 S CA 0.118 58.320 58.200 0.004 0.000 1.036 283 S CB 0.327 63.514 63.200 -0.021 0.000 0.919 283 S HN 0.550 nan 8.310 nan 0.000 0.515 284 Y N 2.520 122.660 120.300 -0.267 0.000 2.335 284 Y HA 0.566 3.965 4.550 -1.917 0.000 0.338 284 Y C -1.526 174.126 175.900 -0.413 0.000 0.977 284 Y CA -0.813 57.205 58.100 -0.137 0.000 1.114 284 Y CB 0.658 39.056 38.460 -0.104 0.000 1.182 284 Y HN 0.618 nan 8.280 nan 0.000 0.463 285 Y N 5.003 125.050 120.300 -0.422 0.000 2.492 285 Y HA 0.637 4.038 4.550 -1.915 0.000 0.346 285 Y C -0.497 175.145 175.900 -0.430 0.000 0.997 285 Y CA -1.235 56.681 58.100 -0.307 0.000 1.025 285 Y CB 1.875 40.233 38.460 -0.170 0.000 1.263 285 Y HN 0.444 nan 8.280 nan 0.000 0.454 286 R N 3.509 123.987 120.500 -0.037 0.000 2.695 286 R HA 0.391 3.583 4.340 -1.915 0.000 0.288 286 R C -3.353 173.056 176.300 0.182 0.000 1.344 286 R CA -1.769 54.370 56.100 0.064 0.000 1.005 286 R CB 1.345 31.688 30.300 0.071 0.000 1.233 286 R HN 0.490 nan 8.270 nan 0.000 0.442 287 P HA 0.127 nan 4.420 nan 0.000 0.272 287 P C -0.323 177.128 177.300 0.252 0.000 1.240 287 P CA -0.322 62.912 63.100 0.222 0.000 0.791 287 P CB 0.641 32.482 31.700 0.236 0.000 0.978 288 E N 0.864 121.144 120.200 0.134 0.000 2.452 288 E HA 0.027 3.229 4.350 -1.915 0.000 0.261 288 E C 0.283 176.958 176.600 0.125 0.000 0.987 288 E CA 0.310 56.780 56.400 0.118 0.000 0.926 288 E CB 0.238 29.980 29.700 0.069 0.000 0.934 288 E HN 0.296 nan 8.360 nan 0.000 0.452 289 M N 3.920 123.606 119.600 0.144 0.000 2.226 289 M HA 0.087 3.418 4.480 -1.915 0.000 0.324 289 M C -1.405 174.815 176.300 -0.133 0.000 1.112 289 M CA -2.257 53.107 55.300 0.106 0.000 1.176 289 M CB -0.572 32.099 32.600 0.118 0.000 1.430 289 M HN 0.107 nan 8.290 nan 0.000 0.462 290 P HA -0.187 nan 4.420 nan 0.000 0.215 290 P C 0.275 177.281 177.300 -0.490 0.000 1.157 290 P CA 1.194 63.717 63.100 -0.960 0.000 0.874 290 P CB 0.118 30.755 31.700 -1.772 0.000 0.790 291 N N -1.562 116.944 118.700 -0.322 0.000 1.156 291 N HA -0.269 3.322 4.740 -1.915 0.000 0.125 291 N C 0.697 176.214 175.510 0.011 0.000 0.726 291 N CA 2.015 54.999 53.050 -0.110 0.000 0.887 291 N CB -1.792 36.667 38.487 -0.047 0.000 1.163 291 N HN 0.211 nan 8.380 nan 0.000 0.564 292 A N 0.890 123.740 122.820 0.050 0.000 2.630 292 A HA 0.185 3.356 4.320 -1.915 0.000 0.290 292 A C 0.233 177.857 177.584 0.066 0.000 1.267 292 A CA -0.181 51.915 52.037 0.098 0.000 0.950 292 A CB 0.069 19.109 19.000 0.068 0.000 1.144 292 A HN 0.322 nan 8.150 nan 0.000 0.527 293 K N 0.878 121.311 120.400 0.055 0.000 2.436 293 K HA 0.119 3.290 4.320 -1.915 0.000 0.275 293 K C -1.747 174.869 176.600 0.026 0.000 0.999 293 K CA -1.342 54.968 56.287 0.037 0.000 0.980 293 K CB 0.725 33.251 32.500 0.043 0.000 0.919 293 K HN -0.012 nan 8.250 nan 0.000 0.484 294 P HA -0.265 nan 4.420 nan 0.000 0.216 294 P C 1.079 178.329 177.300 -0.084 0.000 1.154 294 P CA 1.417 64.462 63.100 -0.092 0.000 0.865 294 P CB 0.199 31.856 31.700 -0.072 0.000 0.789 295 E N -1.860 118.352 120.200 0.019 0.000 2.085 295 E HA -0.219 2.982 4.350 -1.915 0.000 0.194 295 E C 1.809 178.461 176.600 0.086 0.000 0.994 295 E CA 0.886 57.331 56.400 0.074 0.000 0.801 295 E CB -0.478 29.333 29.700 0.185 0.000 0.743 295 E HN 0.124 nan 8.360 nan 0.000 0.453 296 F N 1.053 120.928 119.950 -0.125 0.000 2.163 296 F HA -0.095 3.284 4.527 -1.915 0.000 0.297 296 F C 1.902 177.604 175.800 -0.162 0.000 1.094 296 F CA 0.763 58.655 58.000 -0.180 0.000 1.290 296 F CB -0.121 38.687 39.000 -0.320 0.000 1.017 296 F HN 0.031 nan 8.300 nan 0.000 0.483 297 I N 0.607 121.023 120.570 -0.255 0.000 2.286 297 I HA -0.273 2.748 4.170 -1.915 0.000 0.248 297 I C 2.104 178.028 176.117 -0.322 0.000 1.115 297 I CA 1.682 62.760 61.300 -0.371 0.000 1.392 297 I CB -1.486 36.360 38.000 -0.258 0.000 1.065 297 I HN 0.191 nan 8.210 nan 0.000 0.418 298 D N 0.794 121.036 120.400 -0.264 0.000 2.117 298 D HA -0.111 3.380 4.640 -1.915 0.000 0.197 298 D C 2.237 178.487 176.300 -0.084 0.000 0.987 298 D CA 1.451 55.403 54.000 -0.081 0.000 0.829 298 D CB 0.187 40.974 40.800 -0.021 0.000 0.961 298 D HN 0.259 nan 8.370 nan 0.000 0.460 299 A N 0.305 123.046 122.820 -0.132 0.000 1.883 299 A HA -0.156 3.016 4.320 -1.915 0.000 0.217 299 A C 2.422 179.815 177.584 -0.318 0.000 1.186 299 A CA 1.341 53.303 52.037 -0.124 0.000 0.624 299 A CB -0.972 18.040 19.000 0.021 0.000 0.822 299 A HN 0.363 nan 8.150 nan 0.000 0.444 300 L N -0.919 119.944 121.223 -0.600 0.000 2.042 300 L HA -0.228 2.963 4.340 -1.915 0.000 0.210 300 L C 3.112 179.717 176.870 -0.442 0.000 1.076 300 L CA 1.148 55.554 54.840 -0.723 0.000 0.749 300 L CB -0.688 40.832 42.059 -0.898 0.000 0.893 300 L HN 0.473 nan 8.230 nan 0.000 0.432 301 A N -0.299 122.348 122.820 -0.290 0.000 1.902 301 A HA -0.191 2.980 4.320 -1.915 0.000 0.217 301 A C 2.363 179.843 177.584 -0.174 0.000 1.181 301 A CA 2.297 54.212 52.037 -0.204 0.000 0.623 301 A CB -0.878 18.101 19.000 -0.036 0.000 0.818 301 A HN 0.386 nan 8.150 nan 0.000 0.443 302 T N -0.266 114.210 114.554 -0.129 0.000 2.746 302 T HA -0.120 3.081 4.350 -1.915 0.000 0.267 302 T C 1.876 176.519 174.700 -0.096 0.000 1.039 302 T CA 1.524 63.574 62.100 -0.083 0.000 1.142 302 T CB -0.458 68.385 68.868 -0.040 0.000 0.866 302 T HN 0.155 nan 8.240 nan 0.000 0.444 303 V N 1.233 121.055 119.914 -0.153 0.000 2.287 303 V HA -0.170 2.801 4.120 -1.915 0.000 0.248 303 V C 2.652 178.671 176.094 -0.125 0.000 1.053 303 V CA 1.467 63.682 62.300 -0.142 0.000 1.027 303 V CB -0.714 30.942 31.823 -0.278 0.000 0.646 303 V HN 0.321 nan 8.190 nan 0.000 0.447 304 V N -0.420 119.385 119.914 -0.182 0.000 2.307 304 V HA -0.229 2.742 4.120 -1.915 0.000 0.245 304 V C 2.267 178.321 176.094 -0.066 0.000 1.045 304 V CA 1.955 64.166 62.300 -0.148 0.000 1.024 304 V CB -0.495 31.171 31.823 -0.262 0.000 0.651 304 V HN 0.433 nan 8.190 nan 0.000 0.449 305 L N -0.592 120.589 121.223 -0.069 0.000 2.093 305 L HA -0.177 3.014 4.340 -1.915 0.000 0.208 305 L C 2.577 179.450 176.870 0.005 0.000 1.085 305 L CA 1.573 56.412 54.840 -0.003 0.000 0.755 305 L CB -0.618 41.433 42.059 -0.012 0.000 0.904 305 L HN 0.283 nan 8.230 nan 0.000 0.435 306 K N 0.207 120.600 120.400 -0.011 0.000 2.103 306 K HA -0.248 2.923 4.320 -1.915 0.000 0.207 306 K C 2.149 178.757 176.600 0.014 0.000 1.048 306 K CA 1.406 57.695 56.287 0.003 0.000 0.930 306 K CB -0.085 32.416 32.500 0.001 0.000 0.716 306 K HN -0.016 nan 8.250 nan 0.000 0.444 307 K N 1.353 121.761 120.400 0.013 0.000 2.148 307 K HA -0.057 3.115 4.320 -1.915 0.000 0.204 307 K C 1.452 178.074 176.600 0.036 0.000 1.050 307 K CA 1.116 57.420 56.287 0.027 0.000 0.942 307 K CB 0.028 32.546 32.500 0.029 0.000 0.724 307 K HN 0.080 nan 8.250 nan 0.000 0.446 308 L N -0.141 121.107 121.223 0.043 0.000 2.591 308 L HA 0.244 3.435 4.340 -1.915 0.000 0.228 308 L C 0.873 177.765 176.870 0.036 0.000 1.133 308 L CA -0.052 54.819 54.840 0.051 0.000 0.880 308 L CB -0.743 41.366 42.059 0.084 0.000 1.033 308 L HN 0.427 nan 8.230 nan 0.000 0.450 309 G N 0.000 108.817 108.800 0.028 0.000 5.446 309 G HA2 0.000 2.811 3.960 -1.915 0.000 0.244 309 G HA3 0.000 2.811 3.960 -1.915 0.000 0.244 309 G CA 0.000 45.112 45.100 0.020 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925