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 1iru_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MEYLIGIQGP DYVLVASDRV AASNIVQMKD DHDKMFKMSE KILLLCVGEA DATA SEQUENCE GDTVQFAEYI QKNVQLYKMR NGYELSPTAA ANFTRRNLAD CLRSRTPYHV DATA SEQUENCE NLLLAGYDEH EGPALYYMDY LAALAKAPFA AHGYGAFLTL SILDRYYTPT DATA SEQUENCE ISRERAVELL RKCLEELQKR FILNLPTFSV RIIDKNGIHD LDNISFPKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 E N 2.833 123.076 120.200 0.072 0.000 2.415 2 E HA 0.165 4.515 4.350 -0.000 0.000 0.263 2 E C -1.475 175.232 176.600 0.180 0.000 0.995 2 E CA 0.357 56.819 56.400 0.103 0.000 0.915 2 E CB 0.744 30.476 29.700 0.053 0.000 0.951 2 E HN 0.383 nan 8.360 nan 0.000 0.449 3 Y N 3.553 123.899 120.300 0.077 0.000 2.409 3 Y HA 0.471 5.021 4.550 -0.000 0.000 0.343 3 Y C -1.448 174.541 175.900 0.147 0.000 0.973 3 Y CA -0.935 57.227 58.100 0.103 0.000 1.064 3 Y CB 0.879 39.420 38.460 0.134 0.000 1.207 3 Y HN 0.384 nan 8.280 nan 0.000 0.452 4 L N 7.970 128.861 121.223 -0.554 0.000 2.431 4 L HA 0.632 4.972 4.340 -0.000 0.000 0.266 4 L C -1.280 175.232 176.870 -0.597 0.000 0.978 4 L CA -0.897 53.710 54.840 -0.389 0.000 0.822 4 L CB 2.515 44.541 42.059 -0.055 0.000 1.310 4 L HN 0.709 nan 8.230 nan 0.000 0.409 5 I N 1.013 121.365 120.570 -0.364 0.000 2.802 5 I HA 0.832 5.002 4.170 -0.000 0.000 0.298 5 I C -0.978 175.112 176.117 -0.046 0.000 1.176 5 I CA -0.217 60.958 61.300 -0.207 0.000 1.025 5 I CB 2.522 40.445 38.000 -0.129 0.000 1.243 5 I HN 0.642 nan 8.210 nan 0.000 0.424 6 G N 7.475 116.272 108.800 -0.005 0.000 2.731 6 G HA2 0.658 4.618 3.960 -0.000 0.000 0.298 6 G HA3 0.658 4.618 3.960 -0.000 0.000 0.298 6 G C -1.653 173.270 174.900 0.039 0.000 1.424 6 G CA -0.435 44.678 45.100 0.022 0.000 1.029 6 G HN 0.517 nan 8.290 nan 0.000 0.518 7 I N 1.382 121.976 120.570 0.040 0.000 2.447 7 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 7 I C -0.171 175.930 176.117 -0.026 0.000 1.023 7 I CA -0.769 60.564 61.300 0.054 0.000 1.083 7 I CB 2.341 40.413 38.000 0.119 0.000 1.245 7 I HN 0.375 nan 8.210 nan 0.000 0.434 8 Q N 4.658 124.440 119.800 -0.029 0.000 2.256 8 Q HA 0.552 4.892 4.340 -0.000 0.000 0.254 8 Q C -0.306 175.630 176.000 -0.106 0.000 0.916 8 Q CA -0.330 55.397 55.803 -0.127 0.000 0.932 8 Q CB 2.077 30.768 28.738 -0.078 0.000 1.207 8 Q HN 0.912 nan 8.270 nan 0.000 0.426 9 G N 2.893 111.363 108.800 -0.550 0.000 2.671 9 G HA2 0.399 4.359 3.960 -0.000 0.000 0.275 9 G HA3 0.399 4.359 3.960 -0.000 0.000 0.275 9 G C -2.032 172.837 174.900 -0.053 0.000 1.368 9 G CA -0.840 44.050 45.100 -0.349 0.000 1.044 9 G HN 0.594 nan 8.290 nan 0.000 0.543 10 P HA 0.047 nan 4.420 nan 0.000 0.230 10 P C 0.189 177.597 177.300 0.179 0.000 1.168 10 P CA 1.462 64.645 63.100 0.137 0.000 0.793 10 P CB 0.349 32.126 31.700 0.128 0.000 0.851 11 D N -2.545 118.023 120.400 0.280 0.000 2.525 11 D HA 0.086 4.726 4.640 -0.000 0.000 0.231 11 D C 0.416 176.853 176.300 0.227 0.000 1.216 11 D CA -0.608 53.544 54.000 0.253 0.000 0.813 11 D CB -0.132 40.770 40.800 0.169 0.000 1.108 11 D HN 0.246 nan 8.370 nan 0.000 0.524 12 Y N -2.124 118.187 120.300 0.019 0.000 2.840 12 Y HA 0.748 5.298 4.550 0.000 0.000 0.324 12 Y C -1.945 173.996 175.900 0.068 0.000 1.378 12 Y CA -1.627 56.465 58.100 -0.013 0.000 1.077 12 Y CB 1.172 39.617 38.460 -0.025 0.000 1.361 12 Y HN -0.213 nan 8.280 nan 0.000 0.459 13 V N 2.152 121.968 119.914 -0.163 0.000 2.655 13 V HA 0.399 4.519 4.120 -0.000 0.000 0.301 13 V C -1.428 174.685 176.094 0.032 0.000 1.082 13 V CA -0.512 61.677 62.300 -0.185 0.000 0.899 13 V CB 1.592 33.391 31.823 -0.041 0.000 1.014 13 V HN 0.763 nan 8.190 nan 0.000 0.429 14 L N 7.194 128.445 121.223 0.046 0.000 2.309 14 L HA 0.946 5.286 4.340 -0.000 0.000 0.282 14 L C -0.388 176.536 176.870 0.090 0.000 1.036 14 L CA -0.081 54.848 54.840 0.150 0.000 0.806 14 L CB 1.755 43.954 42.059 0.234 0.000 1.220 14 L HN 0.657 nan 8.230 nan 0.000 0.429 15 V N 2.146 122.113 119.914 0.089 0.000 3.007 15 V HA 1.074 5.194 4.120 -0.000 0.000 0.311 15 V C -0.751 175.393 176.094 0.084 0.000 1.120 15 V CA -0.042 62.300 62.300 0.070 0.000 0.980 15 V CB 1.164 33.023 31.823 0.060 0.000 1.033 15 V HN 1.276 nan 8.190 nan 0.000 0.429 16 A N 2.539 125.409 122.820 0.084 0.000 2.606 16 A HA 1.051 5.371 4.320 -0.000 0.000 0.293 16 A C -0.410 177.263 177.584 0.148 0.000 1.082 16 A CA -0.039 52.081 52.037 0.139 0.000 0.685 16 A CB 1.860 20.972 19.000 0.186 0.000 1.284 16 A HN 2.514 nan 8.150 nan 0.000 0.408 17 S N 0.247 116.084 115.700 0.227 0.000 2.570 17 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 17 S C -1.033 173.703 174.600 0.226 0.000 1.149 17 S CA -0.360 57.969 58.200 0.215 0.000 0.837 17 S CB 1.416 64.681 63.200 0.110 0.000 1.124 17 S HN 1.068 nan 8.310 nan 0.000 0.465 18 D N 0.163 120.622 120.400 0.098 0.000 2.414 18 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 18 D C -0.146 176.100 176.300 -0.089 0.000 1.252 18 D CA -0.696 53.132 54.000 -0.287 0.000 0.999 18 D CB 0.720 41.313 40.800 -0.345 0.000 1.093 18 D HN 0.661 nan 8.370 nan 0.000 0.515 19 R N -0.223 120.202 120.500 -0.126 0.000 2.659 19 R HA 0.262 4.602 4.340 -0.000 0.000 0.418 19 R C -0.657 175.668 176.300 0.041 0.000 1.076 19 R CA -0.362 55.747 56.100 0.015 0.000 1.093 19 R CB 1.035 31.337 30.300 0.004 0.000 1.400 19 R HN 0.224 nan 8.270 nan 0.000 0.583 20 V N 1.087 120.993 119.914 -0.012 0.000 2.472 20 V HA 0.535 4.655 4.120 -0.000 0.000 0.290 20 V C 0.215 176.251 176.094 -0.098 0.000 1.037 20 V CA -0.879 61.406 62.300 -0.026 0.000 0.908 20 V CB 1.628 33.432 31.823 -0.032 0.000 0.985 20 V HN 0.218 nan 8.190 nan 0.000 0.454 21 A N 3.810 126.562 122.820 -0.113 0.000 2.399 21 A HA 0.823 5.143 4.320 -0.000 0.000 0.327 21 A C 0.233 177.758 177.584 -0.099 0.000 1.367 21 A CA -0.272 51.635 52.037 -0.218 0.000 0.842 21 A CB 0.383 19.265 19.000 -0.197 0.000 1.142 21 A HN 1.184 nan 8.150 nan 0.000 0.495 22 A N 1.530 124.301 122.820 -0.082 0.000 2.286 22 A HA 0.809 5.129 4.320 -0.000 0.000 0.286 22 A C 0.385 177.950 177.584 -0.032 0.000 1.097 22 A CA -0.071 51.943 52.037 -0.039 0.000 0.821 22 A CB 0.711 19.700 19.000 -0.019 0.000 1.076 22 A HN 1.639 nan 8.150 nan 0.000 0.490 23 S N 0.985 116.674 115.700 -0.017 0.000 2.599 23 S HA 0.466 4.936 4.470 -0.000 0.000 0.269 23 S C -0.153 174.443 174.600 -0.007 0.000 1.135 23 S CA 0.180 58.373 58.200 -0.012 0.000 1.027 23 S CB -0.041 63.153 63.200 -0.010 0.000 1.129 23 S HN 1.878 nan 8.310 nan 0.000 0.458 24 N N 3.018 121.715 118.700 -0.005 0.000 1.404 24 N HA -0.270 4.470 4.740 -0.000 0.000 0.158 24 N C 0.581 176.089 175.510 -0.004 0.000 0.802 24 N CA 2.856 55.904 53.050 -0.003 0.000 1.056 24 N CB -1.645 36.840 38.487 -0.003 0.000 1.314 24 N HN 1.100 nan 8.380 nan 0.000 0.482 25 I N -0.962 119.606 120.570 -0.005 0.000 4.018 25 I HA 0.387 4.557 4.170 -0.000 0.000 0.337 25 I C 0.655 176.769 176.117 -0.005 0.000 1.327 25 I CA -0.001 61.295 61.300 -0.006 0.000 1.100 25 I CB 0.071 38.066 38.000 -0.007 0.000 1.025 25 I HN 0.392 nan 8.210 nan 0.000 0.396 26 V N -0.498 119.414 119.914 -0.003 0.000 2.815 26 V HA 0.445 4.565 4.120 -0.000 0.000 0.314 26 V C -0.140 175.953 176.094 -0.003 0.000 1.064 26 V CA -0.599 61.700 62.300 -0.002 0.000 0.952 26 V CB 1.756 33.580 31.823 0.001 0.000 1.020 26 V HN 0.309 nan 8.190 nan 0.000 0.439 27 Q N 3.842 123.642 119.800 -0.000 0.000 2.307 27 Q HA 0.347 4.687 4.340 -0.000 0.000 0.259 27 Q C -0.019 175.982 176.000 0.001 0.000 0.998 27 Q CA -0.066 55.736 55.803 -0.002 0.000 0.923 27 Q CB 1.486 30.226 28.738 0.004 0.000 1.196 27 Q HN 0.988 nan 8.270 nan 0.000 0.416 28 M N 2.858 122.456 119.600 -0.003 0.000 2.509 28 M HA 0.122 4.602 4.480 -0.000 0.000 0.250 28 M C 0.314 176.624 176.300 0.017 0.000 1.132 28 M CA 0.585 55.889 55.300 0.005 0.000 1.080 28 M CB 0.496 33.098 32.600 0.002 0.000 1.408 28 M HN 0.422 nan 8.290 nan 0.000 0.484 29 K N 0.004 120.415 120.400 0.019 0.000 2.535 29 K HA 0.181 4.501 4.320 -0.000 0.000 0.250 29 K C -1.043 175.582 176.600 0.042 0.000 0.948 29 K CA -0.282 56.031 56.287 0.043 0.000 0.796 29 K CB 1.688 34.236 32.500 0.080 0.000 1.216 29 K HN -0.164 nan 8.250 nan 0.000 0.432 30 D N 0.872 121.296 120.400 0.040 0.000 2.213 30 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 30 D C -0.194 176.131 176.300 0.040 0.000 0.961 30 D CA 1.060 55.081 54.000 0.035 0.000 0.853 30 D CB 0.295 41.113 40.800 0.031 0.000 0.967 30 D HN 0.570 nan 8.370 nan 0.000 0.496 31 D N -0.255 120.174 120.400 0.049 0.000 2.517 31 D HA 0.000 4.640 4.640 -0.000 0.000 0.301 31 D C -0.559 175.772 176.300 0.052 0.000 1.202 31 D CA -0.573 53.451 54.000 0.040 0.000 0.910 31 D CB -0.532 40.279 40.800 0.019 0.000 1.021 31 D HN 0.153 nan 8.370 nan 0.000 0.499 32 H N 0.909 119.967 119.070 -0.020 0.000 2.502 32 H HA 0.302 4.858 4.556 -0.000 0.000 0.327 32 H C -1.193 174.111 175.328 -0.040 0.000 1.099 32 H CA -0.169 55.865 56.048 -0.023 0.000 1.323 32 H CB 1.585 31.340 29.762 -0.011 0.000 1.450 32 H HN 0.226 nan 8.280 nan 0.000 0.502 33 D N 3.996 124.051 120.400 -0.576 0.000 2.381 33 D HA 0.104 4.744 4.640 -0.000 0.000 0.235 33 D C 0.075 176.107 176.300 -0.446 0.000 1.068 33 D CA -0.562 53.211 54.000 -0.379 0.000 0.832 33 D CB 1.204 41.811 40.800 -0.321 0.000 1.101 33 D HN 0.455 nan 8.370 nan 0.000 0.515 34 K N 2.077 122.378 120.400 -0.165 0.000 2.487 34 K HA 0.226 4.546 4.320 -0.000 0.000 0.192 34 K C 0.456 176.966 176.600 -0.149 0.000 1.027 34 K CA 0.402 56.661 56.287 -0.046 0.000 1.054 34 K CB 0.104 32.669 32.500 0.109 0.000 0.824 34 K HN 0.426 nan 8.250 nan 0.000 0.510 35 M N 0.176 119.586 119.600 -0.317 0.000 2.363 35 M HA 0.368 4.848 4.480 -0.000 0.000 0.343 35 M C -0.922 175.041 176.300 -0.562 0.000 1.165 35 M CA -0.565 54.582 55.300 -0.255 0.000 1.046 35 M CB 1.128 33.664 32.600 -0.107 0.000 1.648 35 M HN -0.185 nan 8.290 nan 0.000 0.452 36 F N 1.099 121.049 119.950 0.000 0.000 2.529 36 F HA 0.436 4.963 4.527 -0.000 0.000 0.320 36 F C -0.400 175.392 175.800 -0.013 0.000 1.118 36 F CA -1.155 56.838 58.000 -0.012 0.000 0.915 36 F CB 1.377 40.367 39.000 -0.017 0.000 1.161 36 F HN 0.282 nan 8.300 nan 0.000 0.445 37 K N 3.659 124.131 120.400 0.119 0.000 2.316 37 K HA 0.320 4.640 4.320 -0.000 0.000 0.289 37 K C 0.416 177.054 176.600 0.064 0.000 1.070 37 K CA -0.056 56.270 56.287 0.065 0.000 0.928 37 K CB 0.471 32.987 32.500 0.027 0.000 1.039 37 K HN 0.548 nan 8.250 nan 0.000 0.480 38 M N -0.342 119.283 119.600 0.042 0.000 2.718 38 M HA 0.173 4.653 4.480 -0.000 0.000 0.259 38 M C 0.263 176.556 176.300 -0.012 0.000 1.240 38 M CA 0.738 56.043 55.300 0.007 0.000 1.210 38 M CB -0.224 32.375 32.600 -0.002 0.000 1.281 38 M HN 0.407 nan 8.290 nan 0.000 0.515 39 S N -0.392 115.307 115.700 -0.003 0.000 2.971 39 S HA 0.345 4.815 4.470 -0.000 0.000 0.320 39 S C 0.725 175.331 174.600 0.009 0.000 1.111 39 S CA -0.615 57.583 58.200 -0.003 0.000 0.870 39 S CB 1.645 64.841 63.200 -0.007 0.000 1.331 39 S HN 0.129 nan 8.310 nan 0.000 0.635 40 E N 0.886 121.096 120.200 0.016 0.000 2.385 40 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 40 E C 0.932 177.543 176.600 0.019 0.000 1.013 40 E CA 0.527 56.937 56.400 0.015 0.000 0.866 40 E CB -0.026 29.689 29.700 0.025 0.000 0.832 40 E HN 0.576 nan 8.360 nan 0.000 0.500 41 K N 0.547 120.971 120.400 0.041 0.000 2.564 41 K HA 0.409 4.729 4.320 -0.000 0.000 0.205 41 K C 0.316 176.959 176.600 0.073 0.000 1.053 41 K CA -0.037 56.295 56.287 0.075 0.000 1.072 41 K CB 0.097 32.677 32.500 0.133 0.000 0.822 41 K HN -0.020 nan 8.250 nan 0.000 0.497 42 I N 0.447 121.044 120.570 0.045 0.000 2.656 42 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 42 I C -1.028 175.118 176.117 0.049 0.000 1.144 42 I CA -1.195 60.134 61.300 0.049 0.000 1.038 42 I CB 2.423 40.440 38.000 0.029 0.000 1.244 42 I HN 0.044 nan 8.210 nan 0.000 0.420 43 L N 5.663 126.926 121.223 0.066 0.000 2.388 43 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 43 L C -1.414 175.519 176.870 0.106 0.000 0.998 43 L CA -0.888 53.999 54.840 0.079 0.000 0.817 43 L CB 2.806 44.904 42.059 0.064 0.000 1.338 43 L HN 0.366 nan 8.230 nan 0.000 0.414 44 L N 3.684 124.997 121.223 0.150 0.000 2.342 44 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 44 L C -1.086 175.933 176.870 0.248 0.000 0.997 44 L CA -0.166 54.776 54.840 0.171 0.000 0.838 44 L CB 1.261 43.400 42.059 0.134 0.000 1.224 44 L HN 0.362 nan 8.230 nan 0.000 0.416 45 L N 4.977 126.312 121.223 0.188 0.000 2.260 45 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 45 L C -0.410 176.583 176.870 0.206 0.000 1.057 45 L CA -0.115 54.836 54.840 0.185 0.000 0.811 45 L CB 0.966 43.099 42.059 0.124 0.000 1.184 45 L HN 0.709 nan 8.230 nan 0.000 0.429 46 C N 4.982 124.451 119.300 0.281 0.000 2.441 46 C HA 0.824 5.284 4.460 -0.000 0.000 0.318 46 C C -0.028 175.080 174.990 0.196 0.000 1.222 46 C CA -0.243 58.912 59.018 0.228 0.000 1.474 46 C CB 1.424 29.305 27.740 0.235 0.000 2.125 46 C HN 0.647 nan 8.230 nan 0.000 0.479 47 V N 5.164 125.124 119.914 0.077 0.000 3.078 47 V HA 1.018 5.138 4.120 -0.000 0.000 0.311 47 V C 0.628 176.712 176.094 -0.016 0.000 1.138 47 V CA 0.730 63.056 62.300 0.043 0.000 1.007 47 V CB 1.887 33.713 31.823 0.005 0.000 1.045 47 V HN 1.334 nan 8.190 nan 0.000 0.432 48 G N 1.754 110.547 108.800 -0.011 0.000 2.384 48 G HA2 0.085 4.045 3.960 -0.000 0.000 0.150 48 G HA3 0.085 4.045 3.960 -0.000 0.000 0.150 48 G C -0.853 174.039 174.900 -0.013 0.000 1.269 48 G CA -0.245 44.834 45.100 -0.034 0.000 1.094 48 G HN 0.733 nan 8.290 nan 0.000 0.467 49 E N 0.671 120.876 120.200 0.007 0.000 2.366 49 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 49 E C 1.697 178.319 176.600 0.038 0.000 1.051 49 E CA 0.328 56.739 56.400 0.019 0.000 0.884 49 E CB 1.393 31.125 29.700 0.053 0.000 1.006 49 E HN 0.948 nan 8.360 nan 0.000 0.417 50 A N 3.652 126.488 122.820 0.026 0.000 1.906 50 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 50 A C 1.818 179.438 177.584 0.059 0.000 1.282 50 A CA 2.588 54.646 52.037 0.035 0.000 0.675 50 A CB -1.209 17.804 19.000 0.022 0.000 0.838 50 A HN 0.795 nan 8.150 nan 0.000 0.469 51 G N -2.067 106.769 108.800 0.059 0.000 2.608 51 G HA2 0.107 4.067 3.960 -0.000 0.000 0.210 51 G HA3 0.107 4.067 3.960 -0.000 0.000 0.210 51 G C 0.952 175.922 174.900 0.117 0.000 1.139 51 G CA 1.025 46.171 45.100 0.078 0.000 0.812 51 G HN 0.434 nan 8.290 nan 0.000 0.529 52 D N 1.366 121.840 120.400 0.122 0.000 2.158 52 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 52 D C 2.909 179.324 176.300 0.192 0.000 0.995 52 D CA 1.858 55.989 54.000 0.218 0.000 0.846 52 D CB -0.563 40.313 40.800 0.127 0.000 0.941 52 D HN 0.436 nan 8.370 nan 0.000 0.456 53 T N -0.914 113.716 114.554 0.127 0.000 2.588 53 T HA -0.157 4.193 4.350 -0.000 0.000 0.261 53 T C 2.195 176.921 174.700 0.043 0.000 1.069 53 T CA 1.600 63.767 62.100 0.111 0.000 1.172 53 T CB -0.980 67.978 68.868 0.151 0.000 0.863 53 T HN -0.005 nan 8.240 nan 0.000 0.408 54 V N 2.415 122.383 119.914 0.090 0.000 2.219 54 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 54 V C 3.174 179.237 176.094 -0.053 0.000 1.053 54 V CA 2.157 64.476 62.300 0.030 0.000 1.009 54 V CB -0.973 30.934 31.823 0.140 0.000 0.636 54 V HN 0.491 nan 8.190 nan 0.000 0.445 55 Q N -0.947 118.877 119.800 0.040 0.000 2.065 55 Q HA -0.296 4.044 4.340 -0.000 0.000 0.213 55 Q C 2.122 178.078 176.000 -0.072 0.000 1.012 55 Q CA 2.617 58.446 55.803 0.043 0.000 0.876 55 Q CB -0.804 28.038 28.738 0.174 0.000 0.954 55 Q HN 0.674 nan 8.270 nan 0.000 0.413 56 F N 0.762 120.511 119.950 -0.336 0.000 2.075 56 F HA -0.152 4.375 4.527 0.000 0.000 0.297 56 F C 2.319 177.920 175.800 -0.332 0.000 1.113 56 F CA 1.405 59.069 58.000 -0.559 0.000 1.218 56 F CB -0.694 37.916 39.000 -0.649 0.000 0.984 56 F HN 0.077 nan 8.300 nan 0.000 0.472 57 A N 0.522 123.085 122.820 -0.428 0.000 1.884 57 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 57 A C 2.135 179.350 177.584 -0.615 0.000 1.197 57 A CA 2.252 53.854 52.037 -0.725 0.000 0.637 57 A CB -1.140 17.006 19.000 -1.424 0.000 0.827 57 A HN 0.606 nan 8.150 nan 0.000 0.450 58 E N -1.885 118.043 120.200 -0.453 0.000 2.153 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 58 E C 1.878 178.371 176.600 -0.178 0.000 0.988 58 E CA 1.406 57.673 56.400 -0.222 0.000 0.811 58 E CB -0.334 29.315 29.700 -0.085 0.000 0.746 58 E HN 0.841 nan 8.360 nan 0.000 0.466 59 Y N 1.708 121.812 120.300 -0.326 0.000 2.163 59 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 59 Y C 2.095 177.822 175.900 -0.287 0.000 1.136 59 Y CA 1.263 59.191 58.100 -0.286 0.000 1.147 59 Y CB -0.061 38.188 38.460 -0.352 0.000 0.987 59 Y HN -0.083 nan 8.280 nan 0.000 0.509 60 I N 0.934 121.195 120.570 -0.516 0.000 2.394 60 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 60 I C 2.365 178.344 176.117 -0.230 0.000 1.136 60 I CA 1.543 62.593 61.300 -0.418 0.000 1.425 60 I CB -1.370 36.318 38.000 -0.520 0.000 1.079 60 I HN 0.477 nan 8.210 nan 0.000 0.425 61 Q N 1.674 121.328 119.800 -0.243 0.000 1.921 61 Q HA -0.265 4.075 4.340 -0.000 0.000 0.208 61 Q C 2.055 177.975 176.000 -0.133 0.000 0.994 61 Q CA 2.027 57.746 55.803 -0.139 0.000 0.857 61 Q CB -0.013 28.669 28.738 -0.092 0.000 0.925 61 Q HN 0.105 nan 8.270 nan 0.000 0.421 62 K N 0.956 121.272 120.400 -0.140 0.000 2.228 62 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 62 K C 1.674 178.183 176.600 -0.152 0.000 1.045 62 K CA 1.484 57.698 56.287 -0.122 0.000 0.931 62 K CB -0.203 32.237 32.500 -0.100 0.000 0.727 62 K HN 0.342 nan 8.250 nan 0.000 0.458 63 N N -0.323 118.246 118.700 -0.218 0.000 2.409 63 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 63 N C 1.438 176.819 175.510 -0.215 0.000 1.032 63 N CA 0.724 53.659 53.050 -0.191 0.000 0.898 63 N CB 0.259 38.656 38.487 -0.150 0.000 0.971 63 N HN -0.024 nan 8.380 nan 0.000 0.441 64 V N 1.571 121.363 119.914 -0.203 0.000 2.407 64 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 64 V C 2.429 178.450 176.094 -0.121 0.000 1.041 64 V CA 1.182 63.340 62.300 -0.238 0.000 1.040 64 V CB -0.279 31.433 31.823 -0.184 0.000 0.671 64 V HN 0.202 nan 8.190 nan 0.000 0.455 65 Q N -0.417 119.328 119.800 -0.091 0.000 2.061 65 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 65 Q C 2.298 178.267 176.000 -0.051 0.000 0.984 65 Q CA 1.704 57.474 55.803 -0.057 0.000 0.846 65 Q CB -0.620 28.087 28.738 -0.051 0.000 0.902 65 Q HN 0.548 nan 8.270 nan 0.000 0.421 66 L N -0.060 121.123 121.223 -0.068 0.000 2.079 66 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 66 L C 2.309 179.135 176.870 -0.073 0.000 1.081 66 L CA 1.684 56.481 54.840 -0.072 0.000 0.752 66 L CB -0.660 41.350 42.059 -0.081 0.000 0.896 66 L HN 0.202 nan 8.230 nan 0.000 0.433 67 Y N 0.120 120.294 120.300 -0.210 0.000 2.207 67 Y HA -0.328 4.222 4.550 -0.000 0.000 0.287 67 Y C 2.685 178.447 175.900 -0.231 0.000 1.156 67 Y CA 2.219 60.177 58.100 -0.237 0.000 1.182 67 Y CB -0.041 38.245 38.460 -0.290 0.000 0.979 67 Y HN 0.218 nan 8.280 nan 0.000 0.521 68 K N -0.399 120.040 120.400 0.064 0.000 2.002 68 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 68 K C 1.862 178.399 176.600 -0.106 0.000 1.048 68 K CA 1.866 58.149 56.287 -0.007 0.000 0.930 68 K CB -0.125 32.373 32.500 -0.002 0.000 0.714 68 K HN 0.274 nan 8.250 nan 0.000 0.438 69 M N 0.754 120.296 119.600 -0.096 0.000 2.279 69 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 69 M C 1.857 178.064 176.300 -0.156 0.000 1.062 69 M CA 1.526 56.762 55.300 -0.106 0.000 1.099 69 M CB -0.873 31.679 32.600 -0.080 0.000 1.394 69 M HN 0.177 nan 8.290 nan 0.000 0.426 70 R N -0.022 120.347 120.500 -0.220 0.000 2.127 70 R HA 0.030 4.370 4.340 -0.000 0.000 0.217 70 R C 1.186 177.275 176.300 -0.352 0.000 1.074 70 R CA 0.819 56.759 56.100 -0.267 0.000 0.991 70 R CB -0.067 30.052 30.300 -0.301 0.000 0.895 70 R HN 0.465 nan 8.270 nan 0.000 0.450 71 N N -1.177 117.221 118.700 -0.503 0.000 2.181 71 N HA 0.105 4.845 4.740 -0.000 0.000 0.207 71 N C 1.052 176.200 175.510 -0.604 0.000 1.182 71 N CA 0.894 53.546 53.050 -0.664 0.000 0.893 71 N CB 1.757 39.553 38.487 -1.153 0.000 1.032 71 N HN 0.338 nan 8.380 nan 0.000 0.513 72 G N 0.985 109.564 108.800 -0.369 0.000 2.383 72 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.229 72 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.229 72 G C -0.071 174.792 174.900 -0.062 0.000 1.089 72 G CA 0.635 45.637 45.100 -0.163 0.000 0.640 72 G HN 0.465 nan 8.290 nan 0.000 0.510 73 Y N 1.171 121.491 120.300 0.033 0.000 2.457 73 Y HA 0.860 5.410 4.550 -0.000 0.000 0.333 73 Y C 0.319 176.288 175.900 0.115 0.000 1.119 73 Y CA -1.625 56.510 58.100 0.058 0.000 1.143 73 Y CB 0.819 39.309 38.460 0.050 0.000 1.230 73 Y HN 0.309 nan 8.280 nan 0.000 0.469 74 E N 1.780 122.135 120.200 0.258 0.000 2.369 74 E HA 0.321 4.671 4.350 -0.000 0.000 0.255 74 E C -0.959 175.684 176.600 0.072 0.000 1.172 74 E CA -0.776 55.701 56.400 0.128 0.000 0.932 74 E CB 1.001 30.732 29.700 0.051 0.000 1.040 74 E HN 0.582 nan 8.360 nan 0.000 0.454 75 L N 1.397 122.507 121.223 -0.190 0.000 2.350 75 L HA 0.117 4.457 4.340 -0.000 0.000 0.275 75 L C 0.447 177.215 176.870 -0.171 0.000 1.099 75 L CA -0.414 54.213 54.840 -0.354 0.000 0.808 75 L CB 1.098 42.788 42.059 -0.614 0.000 1.149 75 L HN 0.553 nan 8.230 nan 0.000 0.442 76 S N 2.915 118.531 115.700 -0.139 0.000 2.564 76 S HA 0.178 4.647 4.470 -0.000 0.000 0.278 76 S C -1.459 173.096 174.600 -0.075 0.000 1.333 76 S CA -1.093 57.055 58.200 -0.086 0.000 1.048 76 S CB 0.856 64.008 63.200 -0.079 0.000 0.900 76 S HN 0.526 nan 8.310 nan 0.000 0.505 77 P HA -0.163 nan 4.420 nan 0.000 0.217 77 P C 1.210 178.506 177.300 -0.007 0.000 1.148 77 P CA 1.496 64.605 63.100 0.015 0.000 0.834 77 P CB -0.450 31.302 31.700 0.088 0.000 0.783 78 T N -0.117 114.447 114.554 0.016 0.000 2.821 78 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 78 T C 2.084 176.697 174.700 -0.143 0.000 1.046 78 T CA 1.506 63.585 62.100 -0.035 0.000 1.139 78 T CB -0.615 68.292 68.868 0.065 0.000 0.871 78 T HN 0.130 nan 8.240 nan 0.000 0.454 79 A N 1.080 123.833 122.820 -0.112 0.000 2.014 79 A HA 0.391 4.711 4.320 -0.000 0.000 0.218 79 A C 2.539 180.051 177.584 -0.121 0.000 1.163 79 A CA 1.356 53.320 52.037 -0.121 0.000 0.652 79 A CB -0.745 18.163 19.000 -0.154 0.000 0.808 79 A HN 0.478 nan 8.150 nan 0.000 0.449 80 A N -0.039 122.700 122.820 -0.135 0.000 1.897 80 A HA 0.277 4.596 4.320 -0.000 0.000 0.215 80 A C 2.454 180.025 177.584 -0.021 0.000 1.181 80 A CA 1.626 53.620 52.037 -0.072 0.000 0.620 80 A CB -0.896 18.052 19.000 -0.087 0.000 0.821 80 A HN 0.937 nan 8.150 nan 0.000 0.443 81 A N 0.423 123.141 122.820 -0.170 0.000 1.933 81 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 81 A C 1.890 179.375 177.584 -0.166 0.000 1.175 81 A CA 1.641 53.521 52.037 -0.261 0.000 0.628 81 A CB -0.618 17.924 19.000 -0.763 0.000 0.814 81 A HN 0.587 nan 8.150 nan 0.000 0.444 82 N N -1.594 117.024 118.700 -0.136 0.000 2.457 82 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 82 N C 1.370 176.905 175.510 0.042 0.000 1.050 82 N CA 1.030 54.048 53.050 -0.053 0.000 0.906 82 N CB -0.205 38.256 38.487 -0.044 0.000 0.968 82 N HN 0.565 nan 8.380 nan 0.000 0.445 83 F N 2.389 122.281 119.950 -0.096 0.000 2.074 83 F HA -0.138 4.389 4.527 0.000 0.000 0.290 83 F C 2.781 178.564 175.800 -0.027 0.000 1.118 83 F CA 1.770 59.730 58.000 -0.067 0.000 1.199 83 F CB -1.098 37.835 39.000 -0.113 0.000 1.012 83 F HN -0.028 nan 8.300 nan 0.000 0.472 84 T N -0.067 114.436 114.554 -0.086 0.000 2.778 84 T HA -0.268 4.082 4.350 -0.000 0.000 0.269 84 T C 2.323 177.021 174.700 -0.003 0.000 1.050 84 T CA 1.642 63.662 62.100 -0.133 0.000 1.137 84 T CB -0.700 68.166 68.868 -0.002 0.000 0.860 84 T HN 0.367 nan 8.240 nan 0.000 0.468 85 R N 0.679 121.167 120.500 -0.019 0.000 2.075 85 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 85 R C 2.726 179.011 176.300 -0.026 0.000 1.126 85 R CA 1.602 57.696 56.100 -0.009 0.000 0.963 85 R CB -0.382 29.904 30.300 -0.023 0.000 0.858 85 R HN 0.383 nan 8.270 nan 0.000 0.435 86 R N 1.298 121.766 120.500 -0.054 0.000 2.083 86 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 86 R C 1.709 177.973 176.300 -0.060 0.000 1.137 86 R CA 2.250 58.319 56.100 -0.051 0.000 0.951 86 R CB -0.925 29.348 30.300 -0.045 0.000 0.851 86 R HN 0.390 nan 8.270 nan 0.000 0.434 87 N N -0.280 118.349 118.700 -0.119 0.000 2.106 87 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 87 N C 1.624 177.174 175.510 0.067 0.000 1.029 87 N CA 1.373 54.406 53.050 -0.028 0.000 0.848 87 N CB -0.212 38.249 38.487 -0.044 0.000 1.007 87 N HN 0.107 nan 8.380 nan 0.000 0.423 88 L N 1.610 122.889 121.223 0.093 0.000 2.042 88 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 88 L C 2.223 179.061 176.870 -0.053 0.000 1.076 88 L CA 1.440 56.237 54.840 -0.071 0.000 0.749 88 L CB -0.657 41.284 42.059 -0.196 0.000 0.893 88 L HN 0.071 nan 8.230 nan 0.000 0.432 89 A N -1.524 121.277 122.820 -0.032 0.000 2.066 89 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 89 A C 1.848 179.420 177.584 -0.019 0.000 1.157 89 A CA 1.560 53.579 52.037 -0.030 0.000 0.670 89 A CB -0.536 18.449 19.000 -0.025 0.000 0.804 89 A HN 0.479 nan 8.150 nan 0.000 0.453 90 D N -1.382 119.012 120.400 -0.010 0.000 2.289 90 D HA 0.004 4.644 4.640 -0.000 0.000 0.207 90 D C 1.486 177.783 176.300 -0.006 0.000 0.966 90 D CA 0.643 54.640 54.000 -0.005 0.000 0.868 90 D CB -0.157 40.644 40.800 0.002 0.000 0.943 90 D HN 0.427 nan 8.370 nan 0.000 0.514 91 C N 0.019 119.319 119.300 -0.001 0.000 2.673 91 C HA 0.206 4.666 4.460 -0.000 0.000 0.264 91 C C 2.435 177.391 174.990 -0.057 0.000 1.304 91 C CA -0.569 58.439 59.018 -0.016 0.000 1.727 91 C CB -0.708 27.069 27.740 0.062 0.000 1.932 91 C HN 0.281 nan 8.230 nan 0.000 0.563 92 L N 1.581 122.780 121.223 -0.040 0.000 2.013 92 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 92 L C 1.846 178.700 176.870 -0.025 0.000 1.073 92 L CA 1.950 56.772 54.840 -0.030 0.000 0.753 92 L CB -0.273 41.775 42.059 -0.019 0.000 0.890 92 L HN 0.233 nan 8.230 nan 0.000 0.432 93 R N -0.650 119.835 120.500 -0.025 0.000 3.179 93 R HA 0.216 4.556 4.340 -0.000 0.000 0.317 93 R C 0.176 176.456 176.300 -0.032 0.000 1.331 93 R CA 0.337 56.425 56.100 -0.021 0.000 1.184 93 R CB -0.041 30.252 30.300 -0.013 0.000 1.408 93 R HN 0.500 nan 8.270 nan 0.000 0.598 94 S N -1.552 114.116 115.700 -0.052 0.000 2.795 94 S HA 0.495 4.965 4.470 -0.000 0.000 0.308 94 S C 1.291 175.842 174.600 -0.081 0.000 1.098 94 S CA -0.467 57.696 58.200 -0.061 0.000 0.934 94 S CB 1.438 64.597 63.200 -0.069 0.000 1.300 94 S HN 0.240 nan 8.310 nan 0.000 0.566 95 R N -0.166 120.280 120.500 -0.089 0.000 2.210 95 R HA 0.279 4.619 4.340 -0.000 0.000 0.203 95 R C 1.526 177.732 176.300 -0.157 0.000 1.010 95 R CA 1.266 57.307 56.100 -0.097 0.000 1.008 95 R CB -1.474 28.781 30.300 -0.076 0.000 0.923 95 R HN 1.073 nan 8.270 nan 0.000 0.469 96 T N -0.541 113.889 114.554 -0.208 0.000 3.427 96 T HA 0.383 4.733 4.350 -0.000 0.000 0.306 96 T C -2.876 171.499 174.700 -0.541 0.000 1.733 96 T CA -2.011 59.871 62.100 -0.363 0.000 1.599 96 T CB 1.258 69.928 68.868 -0.330 0.000 0.964 96 T HN 0.216 nan 8.240 nan 0.000 0.701 97 P HA 0.283 nan 4.420 nan 0.000 0.278 97 P C -1.178 175.646 177.300 -0.793 0.000 1.238 97 P CA -0.519 62.296 63.100 -0.474 0.000 0.794 97 P CB 0.793 32.304 31.700 -0.315 0.000 0.955 98 Y N 0.594 120.638 120.300 -0.428 0.000 2.331 98 Y HA 0.233 4.783 4.550 -0.000 0.000 0.338 98 Y C 1.144 176.796 175.900 -0.413 0.000 0.992 98 Y CA -0.348 57.473 58.100 -0.465 0.000 1.121 98 Y CB 0.955 39.098 38.460 -0.528 0.000 1.184 98 Y HN 0.362 nan 8.280 nan 0.000 0.469 99 H N 3.948 122.972 119.070 -0.077 0.000 2.820 99 H HA 0.385 4.941 4.556 -0.000 0.000 0.248 99 H C -0.529 174.729 175.328 -0.116 0.000 1.714 99 H CA -0.350 55.617 56.048 -0.134 0.000 1.334 99 H CB -0.403 29.233 29.762 -0.210 0.000 1.693 99 H HN 0.449 nan 8.280 nan 0.000 0.548 100 V N 0.121 120.029 119.914 -0.009 0.000 2.925 100 V HA 0.548 4.668 4.120 -0.000 0.000 0.311 100 V C -0.204 175.838 176.094 -0.087 0.000 1.104 100 V CA -1.122 61.143 62.300 -0.058 0.000 0.954 100 V CB 2.981 34.755 31.823 -0.083 0.000 1.022 100 V HN 0.330 nan 8.190 nan 0.000 0.427 101 N N 2.529 121.119 118.700 -0.184 0.000 2.284 101 N HA 0.885 5.625 4.740 -0.000 0.000 0.300 101 N C -1.064 174.224 175.510 -0.371 0.000 1.047 101 N CA -0.288 52.501 53.050 -0.435 0.000 0.821 101 N CB 2.291 40.261 38.487 -0.862 0.000 1.337 101 N HN 0.931 nan 8.380 nan 0.000 0.482 102 L N -1.219 119.878 121.223 -0.211 0.000 2.600 102 L HA 0.721 5.061 4.340 -0.000 0.000 0.257 102 L C -1.465 175.496 176.870 0.153 0.000 1.048 102 L CA -0.918 53.947 54.840 0.041 0.000 0.869 102 L CB 1.437 43.545 42.059 0.082 0.000 1.482 102 L HN 0.265 nan 8.230 nan 0.000 0.408 103 L N 1.597 122.915 121.223 0.159 0.000 2.386 103 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 103 L C -1.415 175.542 176.870 0.145 0.000 0.993 103 L CA -0.682 54.245 54.840 0.144 0.000 0.819 103 L CB 2.183 44.312 42.059 0.116 0.000 1.294 103 L HN 0.609 nan 8.230 nan 0.000 0.414 104 L N 3.566 124.892 121.223 0.173 0.000 2.345 104 L HA 0.741 5.081 4.340 -0.000 0.000 0.274 104 L C -0.391 176.596 176.870 0.195 0.000 0.999 104 L CA -0.219 54.723 54.840 0.171 0.000 0.849 104 L CB 1.295 43.447 42.059 0.156 0.000 1.220 104 L HN 0.615 nan 8.230 nan 0.000 0.422 105 A N 3.427 126.329 122.820 0.137 0.000 2.288 105 A HA 0.947 5.267 4.320 -0.000 0.000 0.320 105 A C 0.031 177.684 177.584 0.116 0.000 1.217 105 A CA 0.216 52.320 52.037 0.113 0.000 0.840 105 A CB 0.903 19.950 19.000 0.079 0.000 1.179 105 A HN 0.935 nan 8.150 nan 0.000 0.504 106 G N -0.193 108.685 108.800 0.130 0.000 2.660 106 G HA2 0.523 4.483 3.960 -0.000 0.000 0.290 106 G HA3 0.523 4.483 3.960 -0.000 0.000 0.290 106 G C -2.101 172.909 174.900 0.184 0.000 1.432 106 G CA -0.404 44.778 45.100 0.136 0.000 0.807 106 G HN 0.824 nan 8.290 nan 0.000 0.485 107 Y N 0.705 121.029 120.300 0.040 0.000 2.391 107 Y HA 0.615 5.165 4.550 -0.000 0.000 0.341 107 Y C -1.286 174.642 175.900 0.046 0.000 0.965 107 Y CA -1.152 56.974 58.100 0.043 0.000 1.067 107 Y CB 2.473 40.959 38.460 0.044 0.000 1.199 107 Y HN 0.549 nan 8.280 nan 0.000 0.450 108 D N 3.870 123.898 120.400 -0.621 0.000 2.308 108 D HA 0.305 4.945 4.640 -0.000 0.000 0.242 108 D C -0.162 175.747 176.300 -0.652 0.000 1.059 108 D CA 0.018 53.760 54.000 -0.429 0.000 0.830 108 D CB 1.443 42.115 40.800 -0.214 0.000 1.161 108 D HN 0.773 nan 8.370 nan 0.000 0.494 109 E N 3.305 123.332 120.200 -0.288 0.000 2.888 109 E HA 0.009 4.359 4.350 -0.000 0.000 0.271 109 E C 0.355 176.942 176.600 -0.021 0.000 1.527 109 E CA 0.363 56.694 56.400 -0.115 0.000 1.700 109 E CB -0.603 29.128 29.700 0.052 0.000 1.410 109 E HN 0.610 nan 8.360 nan 0.000 0.445 110 H N -1.925 117.026 119.070 -0.198 0.000 2.054 110 H HA 0.034 4.590 4.556 -0.000 0.000 0.135 110 H C 0.681 175.940 175.328 -0.115 0.000 0.924 110 H CA 0.688 56.668 56.048 -0.113 0.000 0.563 110 H CB 0.652 30.361 29.762 -0.089 0.000 0.495 110 H HN 0.376 nan 8.280 nan 0.000 0.344 111 E N 1.028 121.227 120.200 -0.002 0.000 2.413 111 E HA 0.323 4.673 4.350 -0.000 0.000 0.203 111 E C 1.125 177.677 176.600 -0.080 0.000 0.957 111 E CA 0.848 57.239 56.400 -0.016 0.000 0.950 111 E CB 1.512 31.200 29.700 -0.020 0.000 0.957 111 E HN 0.643 nan 8.360 nan 0.000 0.497 112 G N 2.128 110.777 108.800 -0.252 0.000 2.582 112 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.222 112 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.222 112 G C -2.671 172.198 174.900 -0.051 0.000 1.311 112 G CA -0.491 44.521 45.100 -0.146 0.000 0.915 112 G HN -0.017 nan 8.290 nan 0.000 0.528 113 P HA 0.526 nan 4.420 nan 0.000 0.275 113 P C -0.368 176.966 177.300 0.057 0.000 1.228 113 P CA 0.844 64.089 63.100 0.242 0.000 0.786 113 P CB 1.518 33.315 31.700 0.161 0.000 0.927 114 A N 2.876 125.717 122.820 0.035 0.000 2.488 114 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 114 A C -1.771 175.766 177.584 -0.079 0.000 1.044 114 A CA -0.610 51.384 52.037 -0.071 0.000 0.693 114 A CB 1.332 20.326 19.000 -0.011 0.000 1.272 114 A HN 0.499 nan 8.150 nan 0.000 0.402 115 L N 1.979 123.062 121.223 -0.233 0.000 2.406 115 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 115 L C -1.904 174.815 176.870 -0.251 0.000 0.980 115 L CA -0.263 54.495 54.840 -0.136 0.000 0.831 115 L CB 1.115 43.108 42.059 -0.109 0.000 1.253 115 L HN 0.637 nan 8.230 nan 0.000 0.406 116 Y N 4.017 124.335 120.300 0.029 0.000 2.429 116 Y HA 0.488 5.038 4.550 -0.000 0.000 0.342 116 Y C -0.982 174.980 175.900 0.105 0.000 1.004 116 Y CA -0.302 57.829 58.100 0.053 0.000 1.075 116 Y CB 1.963 40.452 38.460 0.049 0.000 1.214 116 Y HN 0.591 nan 8.280 nan 0.000 0.455 117 Y N 3.290 123.665 120.300 0.126 0.000 2.446 117 Y HA 0.747 5.297 4.550 -0.000 0.000 0.338 117 Y C -1.104 174.870 175.900 0.123 0.000 1.055 117 Y CA -1.213 56.921 58.100 0.057 0.000 1.101 117 Y CB 1.344 39.753 38.460 -0.085 0.000 1.221 117 Y HN 0.663 nan 8.280 nan 0.000 0.460 118 M N 4.958 124.450 119.600 -0.181 0.000 2.322 118 M HA 0.183 4.663 4.480 -0.000 0.000 0.286 118 M C -1.778 174.393 176.300 -0.215 0.000 1.111 118 M CA -0.769 54.477 55.300 -0.089 0.000 0.941 118 M CB 1.697 34.299 32.600 0.004 0.000 1.671 118 M HN 0.723 nan 8.290 nan 0.000 0.470 119 D N 1.491 121.830 120.400 -0.101 0.000 2.339 119 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 119 D C 0.494 176.711 176.300 -0.138 0.000 1.115 119 D CA 0.292 54.227 54.000 -0.108 0.000 0.917 119 D CB 0.794 41.532 40.800 -0.104 0.000 1.192 119 D HN 0.562 nan 8.370 nan 0.000 0.428 120 Y N 0.892 121.137 120.300 -0.091 0.000 2.574 120 Y HA 0.069 4.619 4.550 -0.000 0.000 0.294 120 Y C 1.486 177.351 175.900 -0.058 0.000 1.142 120 Y CA 0.533 58.576 58.100 -0.095 0.000 1.314 120 Y CB -0.426 38.003 38.460 -0.052 0.000 0.991 120 Y HN 0.265 nan 8.280 nan 0.000 0.555 121 L N 0.776 121.677 121.223 -0.537 0.000 2.492 121 L HA 0.276 4.616 4.340 -0.000 0.000 0.223 121 L C 1.491 178.262 176.870 -0.166 0.000 1.132 121 L CA 0.530 55.151 54.840 -0.365 0.000 0.850 121 L CB -0.338 41.465 42.059 -0.426 0.000 0.966 121 L HN 0.429 nan 8.230 nan 0.000 0.454 122 A N 0.040 122.779 122.820 -0.134 0.000 3.194 122 A HA -0.094 4.226 4.320 -0.000 0.000 0.235 122 A C 0.580 178.141 177.584 -0.039 0.000 1.339 122 A CA 0.361 52.354 52.037 -0.072 0.000 0.930 122 A CB -2.032 16.932 19.000 -0.060 0.000 1.101 122 A HN 0.364 nan 8.150 nan 0.000 0.713 123 A N -0.398 122.402 122.820 -0.033 0.000 2.362 123 A HA 0.641 4.961 4.320 -0.000 0.000 0.276 123 A C -0.157 177.467 177.584 0.066 0.000 1.153 123 A CA 0.416 52.461 52.037 0.014 0.000 0.813 123 A CB 0.357 19.372 19.000 0.024 0.000 1.081 123 A HN 1.790 nan 8.150 nan 0.000 0.507 124 L N 2.836 124.102 121.223 0.072 0.000 2.313 124 L HA 0.803 5.143 4.340 -0.000 0.000 0.283 124 L C -0.052 176.908 176.870 0.150 0.000 1.013 124 L CA 0.006 54.914 54.840 0.113 0.000 0.816 124 L CB 1.416 43.509 42.059 0.057 0.000 1.236 124 L HN 0.897 nan 8.230 nan 0.000 0.419 125 A N 4.856 127.808 122.820 0.221 0.000 2.449 125 A HA 0.614 4.934 4.320 -0.000 0.000 0.302 125 A C -1.174 176.509 177.584 0.165 0.000 1.048 125 A CA -0.790 51.340 52.037 0.155 0.000 0.708 125 A CB 1.278 20.308 19.000 0.050 0.000 1.274 125 A HN 0.670 nan 8.150 nan 0.000 0.410 126 K N 0.890 121.305 120.400 0.025 0.000 2.118 126 K HA 0.751 5.071 4.320 -0.000 0.000 0.267 126 K C -0.492 175.955 176.600 -0.256 0.000 0.991 126 K CA -0.016 56.106 56.287 -0.275 0.000 0.916 126 K CB 1.252 33.550 32.500 -0.336 0.000 1.041 126 K HN 1.243 nan 8.250 nan 0.000 0.455 127 A N 3.924 126.550 122.820 -0.323 0.000 2.594 127 A HA 0.357 4.677 4.320 -0.000 0.000 0.296 127 A C -2.448 174.939 177.584 -0.328 0.000 1.061 127 A CA -1.098 50.740 52.037 -0.331 0.000 0.689 127 A CB 1.444 20.213 19.000 -0.385 0.000 1.280 127 A HN 0.612 nan 8.150 nan 0.000 0.406 128 P HA 0.024 nan 4.420 nan 0.000 0.218 128 P C 0.089 177.210 177.300 -0.299 0.000 1.149 128 P CA 1.634 64.567 63.100 -0.279 0.000 0.817 128 P CB -0.265 31.278 31.700 -0.262 0.000 0.785 129 F N -2.744 116.949 119.950 -0.428 0.000 2.703 129 F HA 0.789 5.316 4.527 -0.000 0.000 0.308 129 F C -1.695 173.947 175.800 -0.263 0.000 1.126 129 F CA -1.648 56.139 58.000 -0.356 0.000 0.959 129 F CB 0.750 39.462 39.000 -0.481 0.000 1.297 129 F HN 0.047 nan 8.300 nan 0.000 0.441 130 A N 1.154 123.963 122.820 -0.019 0.000 2.597 130 A HA 0.989 5.309 4.320 -0.000 0.000 0.292 130 A C -1.875 175.681 177.584 -0.047 0.000 1.057 130 A CA -0.315 51.661 52.037 -0.102 0.000 0.674 130 A CB 1.016 19.924 19.000 -0.153 0.000 1.278 130 A HN 2.393 nan 8.150 nan 0.000 0.416 131 A N 0.643 123.410 122.820 -0.089 0.000 2.594 131 A HA 0.888 5.208 4.320 -0.000 0.000 0.291 131 A C -1.477 176.010 177.584 -0.161 0.000 1.105 131 A CA -0.491 51.466 52.037 -0.132 0.000 0.694 131 A CB 1.304 20.276 19.000 -0.046 0.000 1.291 131 A HN 1.033 nan 8.150 nan 0.000 0.410 132 H N -0.629 118.406 119.070 -0.058 0.000 2.768 132 H HA 0.715 5.271 4.556 -0.000 0.000 0.371 132 H C 0.379 175.710 175.328 0.004 0.000 1.151 132 H CA 0.338 56.373 56.048 -0.021 0.000 1.165 132 H CB 1.805 31.529 29.762 -0.063 0.000 1.722 132 H HN 1.979 nan 8.280 nan 0.000 0.543 133 G N 0.692 109.598 108.800 0.176 0.000 2.603 133 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 133 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 133 G C 0.288 175.306 174.900 0.198 0.000 1.286 133 G CA -0.212 44.955 45.100 0.111 0.000 0.871 133 G HN 0.639 nan 8.290 nan 0.000 0.568 134 Y N 0.792 121.288 120.300 0.326 0.000 2.274 134 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 134 Y C 3.075 179.067 175.900 0.152 0.000 1.145 134 Y CA 1.173 59.552 58.100 0.466 0.000 1.203 134 Y CB -0.168 38.715 38.460 0.705 0.000 0.984 134 Y HN 0.765 nan 8.280 nan 0.000 0.533 135 G N 0.317 109.049 108.800 -0.113 0.000 2.469 135 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 135 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 135 G C 1.867 176.767 174.900 -0.000 0.000 1.150 135 G CA 1.063 45.871 45.100 -0.487 0.000 0.763 135 G HN 0.479 nan 8.290 nan 0.000 0.561 136 A N 0.484 123.436 122.820 0.220 0.000 1.948 136 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 136 A C 2.195 179.762 177.584 -0.028 0.000 1.177 136 A CA 1.628 53.715 52.037 0.083 0.000 0.636 136 A CB -0.620 18.317 19.000 -0.104 0.000 0.815 136 A HN 0.384 nan 8.150 nan 0.000 0.449 137 F N -0.540 119.503 119.950 0.155 0.000 2.171 137 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 137 F C 1.970 177.813 175.800 0.072 0.000 1.090 137 F CA 1.132 59.203 58.000 0.119 0.000 1.293 137 F CB -0.191 38.895 39.000 0.143 0.000 1.013 137 F HN 0.099 nan 8.300 nan 0.000 0.486 138 L N -0.545 120.801 121.223 0.206 0.000 2.509 138 L HA -0.014 4.326 4.340 -0.000 0.000 0.222 138 L C 1.924 178.819 176.870 0.042 0.000 1.123 138 L CA 1.221 56.123 54.840 0.103 0.000 0.856 138 L CB -0.407 41.686 42.059 0.058 0.000 0.985 138 L HN 0.265 nan 8.230 nan 0.000 0.456 139 T N -5.611 108.969 114.554 0.044 0.000 2.958 139 T HA 0.162 4.512 4.350 -0.000 0.000 0.256 139 T C 1.592 176.324 174.700 0.054 0.000 0.983 139 T CA -0.218 61.906 62.100 0.039 0.000 0.924 139 T CB -0.009 68.890 68.868 0.052 0.000 1.136 139 T HN 0.052 nan 8.240 nan 0.000 0.506 140 L N 2.506 123.774 121.223 0.075 0.000 2.191 140 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 140 L C 3.064 179.979 176.870 0.075 0.000 1.103 140 L CA 1.555 56.453 54.840 0.097 0.000 0.769 140 L CB -0.613 41.493 42.059 0.079 0.000 0.908 140 L HN 0.497 nan 8.230 nan 0.000 0.438 141 S N -0.112 115.612 115.700 0.039 0.000 2.387 141 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 141 S C 1.894 176.446 174.600 -0.080 0.000 1.026 141 S CA 0.625 58.826 58.200 0.001 0.000 0.972 141 S CB -0.515 62.688 63.200 0.006 0.000 0.814 141 S HN 0.337 nan 8.310 nan 0.000 0.477 142 I N 1.967 122.486 120.570 -0.085 0.000 2.127 142 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 142 I C 2.493 178.488 176.117 -0.204 0.000 1.075 142 I CA 1.453 62.661 61.300 -0.152 0.000 1.334 142 I CB -0.592 37.392 38.000 -0.028 0.000 1.040 142 I HN 0.280 nan 8.210 nan 0.000 0.405 143 L N 0.209 121.311 121.223 -0.202 0.000 2.012 143 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 143 L C 2.230 178.805 176.870 -0.491 0.000 1.073 143 L CA 1.408 55.969 54.840 -0.465 0.000 0.748 143 L CB -0.998 40.534 42.059 -0.879 0.000 0.891 143 L HN 0.322 nan 8.230 nan 0.000 0.431 144 D N -0.073 120.195 120.400 -0.220 0.000 2.149 144 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 144 D C 2.287 178.556 176.300 -0.052 0.000 0.990 144 D CA 1.191 55.210 54.000 0.031 0.000 0.839 144 D CB -0.088 40.777 40.800 0.107 0.000 0.948 144 D HN 0.148 nan 8.370 nan 0.000 0.460 145 R N 0.131 120.512 120.500 -0.199 0.000 2.073 145 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 145 R C 1.194 177.315 176.300 -0.299 0.000 1.120 145 R CA 1.316 57.206 56.100 -0.349 0.000 0.967 145 R CB -0.479 29.416 30.300 -0.676 0.000 0.862 145 R HN 0.222 nan 8.270 nan 0.000 0.436 146 Y N -2.018 118.261 120.300 -0.035 0.000 2.531 146 Y HA 0.248 4.799 4.550 0.000 0.000 0.249 146 Y C -0.540 175.340 175.900 -0.033 0.000 1.168 146 Y CA -1.322 56.758 58.100 -0.033 0.000 1.226 146 Y CB -0.455 37.982 38.460 -0.037 0.000 1.177 146 Y HN -0.055 nan 8.280 nan 0.000 0.527 147 Y N 2.318 122.579 120.300 -0.064 0.000 2.304 147 Y HA 0.470 5.020 4.550 -0.000 0.000 0.328 147 Y C 0.311 176.218 175.900 0.012 0.000 1.123 147 Y CA -0.826 57.217 58.100 -0.096 0.000 1.218 147 Y CB 0.814 39.059 38.460 -0.358 0.000 1.207 147 Y HN 0.068 nan 8.280 nan 0.000 0.495 148 T N 3.932 118.031 114.554 -0.758 0.000 2.861 148 T HA 0.349 4.699 4.350 -0.000 0.000 0.287 148 T C -2.356 171.840 174.700 -0.841 0.000 1.003 148 T CA -2.404 59.373 62.100 -0.538 0.000 0.977 148 T CB 1.899 70.623 68.868 -0.241 0.000 0.996 148 T HN 0.395 nan 8.240 nan 0.000 0.448 149 P HA -0.045 nan 4.420 nan 0.000 0.227 149 P C 1.199 178.427 177.300 -0.120 0.000 1.145 149 P CA 0.991 63.993 63.100 -0.163 0.000 0.769 149 P CB -0.039 31.667 31.700 0.011 0.000 0.769 150 T N -5.504 108.953 114.554 -0.161 0.000 3.043 150 T HA 0.165 4.515 4.350 -0.000 0.000 0.272 150 T C 0.523 175.201 174.700 -0.037 0.000 0.990 150 T CA -0.537 61.529 62.100 -0.056 0.000 0.897 150 T CB -0.741 68.106 68.868 -0.036 0.000 1.111 150 T HN 0.006 nan 8.240 nan 0.000 0.529 151 I N 4.198 124.700 120.570 -0.113 0.000 2.906 151 I HA 0.096 4.266 4.170 -0.000 0.000 0.302 151 I C 0.404 176.588 176.117 0.112 0.000 1.220 151 I CA 0.079 61.359 61.300 -0.034 0.000 1.441 151 I CB 0.519 38.474 38.000 -0.075 0.000 1.336 151 I HN 0.497 nan 8.210 nan 0.000 0.565 152 S N 6.812 122.542 115.700 0.050 0.000 2.632 152 S HA 0.307 4.777 4.470 -0.000 0.000 0.271 152 S C 1.152 175.715 174.600 -0.062 0.000 1.260 152 S CA -0.500 57.694 58.200 -0.010 0.000 1.010 152 S CB 1.512 64.674 63.200 -0.064 0.000 0.965 152 S HN 0.868 nan 8.310 nan 0.000 0.534 153 R N 0.740 121.004 120.500 -0.393 0.000 2.303 153 R HA -0.191 4.149 4.340 -0.000 0.000 0.225 153 R C 1.352 177.572 176.300 -0.134 0.000 1.114 153 R CA 1.815 57.679 56.100 -0.393 0.000 1.007 153 R CB -0.729 29.141 30.300 -0.718 0.000 0.861 153 R HN 0.907 nan 8.270 nan 0.000 0.471 154 E N 0.337 120.470 120.200 -0.111 0.000 2.076 154 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 154 E C 1.841 178.420 176.600 -0.035 0.000 0.979 154 E CA -0.116 56.243 56.400 -0.068 0.000 0.807 154 E CB -0.149 29.509 29.700 -0.070 0.000 0.761 154 E HN 0.121 nan 8.360 nan 0.000 0.454 155 R N 1.127 121.613 120.500 -0.024 0.000 2.070 155 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 155 R C 2.537 178.854 176.300 0.028 0.000 1.138 155 R CA 1.515 57.609 56.100 -0.010 0.000 0.936 155 R CB -1.092 29.203 30.300 -0.008 0.000 0.839 155 R HN 0.340 nan 8.270 nan 0.000 0.429 156 A N 0.840 123.712 122.820 0.088 0.000 1.884 156 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 156 A C 2.428 180.071 177.584 0.100 0.000 1.197 156 A CA 2.217 54.343 52.037 0.148 0.000 0.637 156 A CB -0.907 18.273 19.000 0.300 0.000 0.827 156 A HN 0.153 nan 8.150 nan 0.000 0.450 157 V N 0.059 120.016 119.914 0.072 0.000 2.867 157 V HA -0.223 3.897 4.120 -0.000 0.000 0.260 157 V C 2.370 178.477 176.094 0.022 0.000 1.099 157 V CA 2.177 64.505 62.300 0.046 0.000 1.122 157 V CB -0.684 31.152 31.823 0.022 0.000 0.708 157 V HN 0.745 nan 8.190 nan 0.000 0.490 158 E N -0.238 119.968 120.200 0.011 0.000 2.102 158 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 158 E C 2.159 178.758 176.600 -0.002 0.000 0.971 158 E CA 0.534 56.928 56.400 -0.011 0.000 0.821 158 E CB 0.020 29.699 29.700 -0.036 0.000 0.777 158 E HN 0.422 nan 8.360 nan 0.000 0.460 159 L N 1.554 122.788 121.223 0.018 0.000 2.046 159 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 159 L C 2.315 179.213 176.870 0.048 0.000 1.077 159 L CA 1.395 56.261 54.840 0.043 0.000 0.747 159 L CB -0.849 41.252 42.059 0.070 0.000 0.896 159 L HN 0.289 nan 8.230 nan 0.000 0.432 160 L N -0.561 120.691 121.223 0.048 0.000 2.017 160 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 160 L C 2.613 179.493 176.870 0.016 0.000 1.073 160 L CA 1.670 56.536 54.840 0.043 0.000 0.745 160 L CB -0.872 41.221 42.059 0.056 0.000 0.894 160 L HN 0.200 nan 8.230 nan 0.000 0.432 161 R N 0.297 120.805 120.500 0.015 0.000 2.117 161 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 161 R C 2.261 178.580 176.300 0.033 0.000 1.143 161 R CA 1.722 57.831 56.100 0.015 0.000 0.968 161 R CB -0.388 29.914 30.300 0.004 0.000 0.863 161 R HN 0.544 nan 8.270 nan 0.000 0.444 162 K N -0.536 119.881 120.400 0.029 0.000 2.001 162 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 162 K C 2.341 178.956 176.600 0.025 0.000 1.048 162 K CA 1.653 57.966 56.287 0.043 0.000 0.932 162 K CB -0.252 32.292 32.500 0.074 0.000 0.715 162 K HN 0.189 nan 8.250 nan 0.000 0.437 163 C N 1.371 120.680 119.300 0.016 0.000 2.398 163 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 163 C C 2.639 177.557 174.990 -0.119 0.000 1.222 163 C CA 0.673 59.678 59.018 -0.022 0.000 1.746 163 C CB -1.010 26.747 27.740 0.029 0.000 2.039 163 C HN 0.414 nan 8.230 nan 0.000 0.470 164 L N 0.447 121.582 121.223 -0.147 0.000 2.083 164 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 164 L C 2.626 179.375 176.870 -0.201 0.000 1.083 164 L CA 1.600 56.254 54.840 -0.311 0.000 0.752 164 L CB -0.781 41.095 42.059 -0.306 0.000 0.899 164 L HN 0.490 nan 8.230 nan 0.000 0.433 165 E N -0.193 119.985 120.200 -0.036 0.000 2.107 165 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 165 E C 1.991 178.525 176.600 -0.111 0.000 0.982 165 E CA 0.893 57.263 56.400 -0.050 0.000 0.809 165 E CB 0.038 29.787 29.700 0.081 0.000 0.756 165 E HN 0.329 nan 8.360 nan 0.000 0.459 166 E N 1.449 121.603 120.200 -0.075 0.000 2.097 166 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 166 E C 1.892 178.448 176.600 -0.073 0.000 1.000 166 E CA 1.152 57.519 56.400 -0.056 0.000 0.804 166 E CB -0.244 29.431 29.700 -0.041 0.000 0.740 166 E HN 0.229 nan 8.360 nan 0.000 0.454 167 L N 0.161 121.299 121.223 -0.141 0.000 2.141 167 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 167 L C 2.376 179.237 176.870 -0.015 0.000 1.094 167 L CA 0.952 55.740 54.840 -0.085 0.000 0.763 167 L CB -0.548 41.390 42.059 -0.201 0.000 0.908 167 L HN 0.179 nan 8.230 nan 0.000 0.437 168 Q N 0.131 119.825 119.800 -0.177 0.000 2.297 168 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 168 Q C 1.926 177.868 176.000 -0.097 0.000 0.962 168 Q CA 1.147 56.816 55.803 -0.224 0.000 0.879 168 Q CB 0.008 28.417 28.738 -0.548 0.000 0.947 168 Q HN 0.528 nan 8.270 nan 0.000 0.462 169 K N -0.005 120.360 120.400 -0.059 0.000 2.102 169 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 169 K C 1.959 178.570 176.600 0.018 0.000 1.031 169 K CA 0.129 56.406 56.287 -0.016 0.000 0.962 169 K CB 0.378 32.871 32.500 -0.011 0.000 0.811 169 K HN -0.106 nan 8.250 nan 0.000 0.453 170 R N -0.049 120.479 120.500 0.047 0.000 2.090 170 R HA 0.085 4.425 4.340 -0.000 0.000 0.219 170 R C 0.679 177.064 176.300 0.141 0.000 1.100 170 R CA 0.133 56.279 56.100 0.077 0.000 0.991 170 R CB -0.642 29.706 30.300 0.081 0.000 0.893 170 R HN 0.129 nan 8.270 nan 0.000 0.443 171 F N 2.282 122.221 119.950 -0.018 0.000 2.602 171 F HA -0.053 4.474 4.527 -0.000 0.000 0.367 171 F C 1.755 177.556 175.800 0.001 0.000 1.126 171 F CA -0.327 57.675 58.000 0.003 0.000 1.321 171 F CB 0.530 39.532 39.000 0.004 0.000 1.094 171 F HN -0.009 nan 8.300 nan 0.000 0.594 172 I N 2.825 123.140 120.570 -0.426 0.000 3.883 172 I HA 0.200 4.370 4.170 -0.000 0.000 0.326 172 I C -0.291 175.628 176.117 -0.331 0.000 1.283 172 I CA 0.059 61.179 61.300 -0.301 0.000 1.161 172 I CB -0.353 37.496 38.000 -0.253 0.000 1.012 172 I HN 0.169 nan 8.210 nan 0.000 0.421 173 L N 2.035 122.930 121.223 -0.547 0.000 2.292 173 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 173 L C 1.412 178.290 176.870 0.013 0.000 1.065 173 L CA -0.341 54.355 54.840 -0.241 0.000 0.806 173 L CB 0.869 42.795 42.059 -0.223 0.000 1.175 173 L HN 0.135 nan 8.230 nan 0.000 0.431 174 N N 3.374 122.083 118.700 0.014 0.000 2.053 174 N HA -0.242 4.498 4.740 -0.000 0.000 0.200 174 N C 0.783 176.348 175.510 0.091 0.000 1.041 174 N CA 1.509 54.586 53.050 0.043 0.000 0.882 174 N CB -0.154 38.351 38.487 0.029 0.000 1.080 174 N HN 0.582 nan 8.380 nan 0.000 0.481 175 L N 0.291 121.562 121.223 0.080 0.000 3.826 175 L HA -0.179 4.161 4.340 -0.000 0.000 0.566 175 L C -1.515 175.408 176.870 0.087 0.000 1.217 175 L CA -0.210 54.650 54.840 0.034 0.000 0.823 175 L CB -1.251 40.902 42.059 0.157 0.000 1.381 175 L HN 0.383 nan 8.230 nan 0.000 0.825 176 P HA -0.055 nan 4.420 nan 0.000 0.217 176 P C 0.659 178.194 177.300 0.391 0.000 1.154 176 P CA 1.233 64.481 63.100 0.246 0.000 0.841 176 P CB 0.204 32.003 31.700 0.165 0.000 0.788 177 T N -1.858 112.777 114.554 0.135 0.000 2.932 177 T HA 0.646 4.996 4.350 -0.000 0.000 0.289 177 T C -0.835 173.847 174.700 -0.030 0.000 1.039 177 T CA -0.553 61.663 62.100 0.194 0.000 1.024 177 T CB 1.382 70.315 68.868 0.108 0.000 1.090 177 T HN -0.200 nan 8.240 nan 0.000 0.496 178 F N 0.560 120.603 119.950 0.156 0.000 2.579 178 F HA 0.475 5.002 4.527 -0.000 0.000 0.325 178 F C 0.477 176.338 175.800 0.101 0.000 1.162 178 F CA -0.935 57.156 58.000 0.152 0.000 0.946 178 F CB 1.896 41.015 39.000 0.199 0.000 1.211 178 F HN 0.551 nan 8.300 nan 0.000 0.447 179 S N 2.020 117.840 115.700 0.199 0.000 2.560 179 S HA 0.503 4.973 4.470 -0.000 0.000 0.284 179 S C -0.146 174.544 174.600 0.149 0.000 1.327 179 S CA -0.403 57.873 58.200 0.127 0.000 1.055 179 S CB 0.813 64.049 63.200 0.060 0.000 0.868 179 S HN 0.348 nan 8.310 nan 0.000 0.506 180 V N 4.210 124.189 119.914 0.110 0.000 2.876 180 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 180 V C -0.160 175.981 176.094 0.079 0.000 1.085 180 V CA -0.830 61.533 62.300 0.105 0.000 0.945 180 V CB 2.152 34.035 31.823 0.101 0.000 1.017 180 V HN 0.845 nan 8.190 nan 0.000 0.428 181 R N 2.991 123.541 120.500 0.083 0.000 2.663 181 R HA 0.726 5.066 4.340 -0.000 0.000 0.267 181 R C -1.823 174.535 176.300 0.097 0.000 1.038 181 R CA -0.753 55.393 56.100 0.077 0.000 0.886 181 R CB 2.521 32.851 30.300 0.050 0.000 1.249 181 R HN 0.602 nan 8.270 nan 0.000 0.463 182 I N 2.091 122.725 120.570 0.108 0.000 2.785 182 I HA 0.574 4.744 4.170 -0.000 0.000 0.302 182 I C -0.636 175.525 176.117 0.074 0.000 1.069 182 I CA -0.988 60.400 61.300 0.146 0.000 1.045 182 I CB 2.326 40.447 38.000 0.202 0.000 1.236 182 I HN 0.370 nan 8.210 nan 0.000 0.429 183 I N 3.366 123.987 120.570 0.085 0.000 2.512 183 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 183 I C -1.428 174.682 176.117 -0.013 0.000 1.069 183 I CA -0.336 60.961 61.300 -0.004 0.000 1.056 183 I CB 1.838 39.860 38.000 0.036 0.000 1.229 183 I HN 0.668 nan 8.210 nan 0.000 0.429 184 D N 3.781 124.094 120.400 -0.145 0.000 2.867 184 D HA 0.401 5.041 4.640 -0.000 0.000 0.308 184 D C 0.903 176.834 176.300 -0.615 0.000 1.202 184 D CA -0.498 53.240 54.000 -0.437 0.000 1.035 184 D CB 0.629 41.334 40.800 -0.159 0.000 1.427 184 D HN 0.217 nan 8.370 nan 0.000 0.570 185 K N -0.581 119.347 120.400 -0.787 0.000 2.362 185 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 185 K C 1.179 177.800 176.600 0.036 0.000 1.045 185 K CA 1.897 58.074 56.287 -0.183 0.000 0.936 185 K CB -1.271 31.235 32.500 0.011 0.000 0.747 185 K HN 0.485 nan 8.250 nan 0.000 0.467 186 N N -0.951 117.766 118.700 0.028 0.000 2.273 186 N HA 0.366 5.106 4.740 -0.000 0.000 0.231 186 N C 0.633 176.170 175.510 0.046 0.000 1.134 186 N CA 0.744 53.865 53.050 0.118 0.000 0.856 186 N CB 1.052 39.663 38.487 0.206 0.000 1.068 186 N HN 0.737 nan 8.380 nan 0.000 0.510 187 G N 0.332 109.084 108.800 -0.080 0.000 2.512 187 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.210 187 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.210 187 G C -0.989 173.634 174.900 -0.462 0.000 1.295 187 G CA -0.833 44.152 45.100 -0.191 0.000 0.934 187 G HN 0.064 nan 8.290 nan 0.000 0.554 188 I N 2.676 123.026 120.570 -0.368 0.000 2.297 188 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 188 I C 0.060 175.965 176.117 -0.354 0.000 1.033 188 I CA -0.713 60.401 61.300 -0.310 0.000 1.253 188 I CB 1.078 39.013 38.000 -0.108 0.000 1.396 188 I HN 0.419 nan 8.210 nan 0.000 0.476 189 H N 4.455 123.537 119.070 0.021 0.000 2.469 189 H HA 0.402 4.958 4.556 -0.000 0.000 0.342 189 H C -0.292 175.046 175.328 0.016 0.000 1.115 189 H CA -0.803 55.253 56.048 0.012 0.000 1.204 189 H CB 1.197 30.961 29.762 0.003 0.000 1.492 189 H HN 0.452 nan 8.280 nan 0.000 0.499 190 D N 1.233 121.707 120.400 0.122 0.000 2.274 190 D HA 0.434 5.074 4.640 -0.000 0.000 0.256 190 D C 0.230 176.575 176.300 0.076 0.000 1.274 190 D CA 0.101 54.144 54.000 0.073 0.000 0.998 190 D CB 0.683 41.511 40.800 0.047 0.000 1.139 190 D HN 0.288 nan 8.370 nan 0.000 0.540 191 L N -0.727 120.528 121.223 0.052 0.000 2.947 191 L HA 0.185 4.525 4.340 -0.000 0.000 0.267 191 L C -1.315 175.575 176.870 0.034 0.000 1.004 191 L CA -1.006 53.859 54.840 0.042 0.000 0.937 191 L CB 1.746 43.836 42.059 0.051 0.000 1.496 191 L HN 0.288 nan 8.230 nan 0.000 0.409 192 D N 1.297 121.710 120.400 0.021 0.000 2.382 192 D HA 0.129 4.769 4.640 -0.000 0.000 0.240 192 D C -0.452 175.866 176.300 0.030 0.000 1.146 192 D CA -0.107 53.903 54.000 0.017 0.000 0.897 192 D CB 0.724 41.524 40.800 -0.000 0.000 1.197 192 D HN 0.318 nan 8.370 nan 0.000 0.432 193 N N 1.043 119.764 118.700 0.036 0.000 2.518 193 N HA 0.099 4.839 4.740 -0.000 0.000 0.266 193 N C 0.018 175.554 175.510 0.043 0.000 1.196 193 N CA -0.258 52.832 53.050 0.067 0.000 0.947 193 N CB 0.869 39.400 38.487 0.074 0.000 1.098 193 N HN 0.270 nan 8.380 nan 0.000 0.450 194 I N 0.925 121.543 120.570 0.081 0.000 2.322 194 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 194 I C 0.938 177.033 176.117 -0.035 0.000 1.060 194 I CA 0.080 61.360 61.300 -0.032 0.000 1.309 194 I CB -0.335 37.658 38.000 -0.010 0.000 1.415 194 I HN 0.284 nan 8.210 nan 0.000 0.492 195 S N 6.313 121.879 115.700 -0.223 0.000 2.648 195 S HA 0.804 5.274 4.470 -0.000 0.000 0.305 195 S C -1.039 173.268 174.600 -0.487 0.000 1.094 195 S CA -0.376 57.738 58.200 -0.144 0.000 0.983 195 S CB 1.167 64.358 63.200 -0.016 0.000 1.101 195 S HN 0.247 nan 8.310 nan 0.000 0.514 196 F N 1.659 121.674 119.950 0.108 0.000 2.536 196 F HA 0.405 4.932 4.527 -0.000 0.000 0.322 196 F C -2.047 173.792 175.800 0.066 0.000 1.144 196 F CA -1.800 56.251 58.000 0.084 0.000 0.924 196 F CB 1.378 40.438 39.000 0.100 0.000 1.181 196 F HN 0.387 nan 8.300 nan 0.000 0.438 197 P HA 0.012 nan 4.420 nan 0.000 0.207 197 P C -0.328 177.039 177.300 0.112 0.000 1.333 197 P CA 0.508 63.675 63.100 0.112 0.000 0.881 197 P CB -0.535 31.214 31.700 0.082 0.000 1.634 198 K N -0.008 120.467 120.400 0.125 0.000 2.182 198 K HA 0.679 4.999 4.320 -0.000 0.000 0.262 198 K C 0.456 177.099 176.600 0.072 0.000 0.957 198 K CA -0.361 55.983 56.287 0.095 0.000 0.842 198 K CB 0.175 32.737 32.500 0.104 0.000 1.099 198 K HN 0.277 nan 8.250 nan 0.000 0.438 199 Q N 0.000 119.832 119.800 0.054 0.000 2.315 199 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 199 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 199 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 199 Q HN 0.000 nan 8.270 nan 0.000 0.481