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 2bvu_1_B DATA FIRST_RESID 4 DATA SEQUENCE VPPGDINTQP SQKIVFNAPY DDKHTYHIKI TNAGGRRIGW AIKTTNMRRL DATA SEQUENCE SVDPPCGVLD PKEKVLMAVS CDTFNAATER LNNDRITIEW TNTPDGAAKQ DATA SEQUENCE FRREWFQGDG MVRRKNLPIE YNL 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.107 176.094 0.022 0.000 1.182 4 V CA 0.000 62.309 62.300 0.015 0.000 1.235 4 V CB 0.000 31.833 31.823 0.016 0.000 1.184 5 P HA 0.419 nan 4.420 nan 0.000 0.268 5 P C -2.510 174.824 177.300 0.058 0.000 1.205 5 P CA -0.556 62.559 63.100 0.025 0.000 0.771 5 P CB -0.189 31.523 31.700 0.021 0.000 0.858 6 P HA 0.124 nan 4.420 nan 0.000 0.271 6 P C 0.441 177.892 177.300 0.251 0.000 1.218 6 P CA 0.053 63.259 63.100 0.176 0.000 0.780 6 P CB 0.686 32.503 31.700 0.196 0.000 0.901 7 G N 1.842 110.803 108.800 0.269 0.000 2.588 7 G HA2 0.178 4.137 3.960 -0.001 0.000 0.278 7 G HA3 0.178 4.137 3.960 -0.001 0.000 0.278 7 G C -0.606 174.496 174.900 0.338 0.000 1.307 7 G CA -0.518 44.719 45.100 0.227 0.000 1.016 7 G HN 0.411 nan 8.290 nan 0.000 0.503 8 D N -0.671 119.843 120.400 0.189 0.000 2.357 8 D HA 0.346 4.985 4.640 -0.001 0.000 0.242 8 D C 0.949 177.169 176.300 -0.133 0.000 1.153 8 D CA 0.128 54.216 54.000 0.146 0.000 0.918 8 D CB 1.100 41.939 40.800 0.065 0.000 1.181 8 D HN 0.490 nan 8.370 nan 0.000 0.435 9 I N -2.041 118.266 120.570 -0.437 0.000 3.062 9 I HA 0.566 4.736 4.170 -0.001 0.000 0.316 9 I C -0.558 175.386 176.117 -0.288 0.000 1.041 9 I CA -0.964 60.003 61.300 -0.556 0.000 1.069 9 I CB 1.302 38.741 38.000 -0.935 0.000 1.300 9 I HN 0.008 nan 8.210 nan 0.000 0.518 10 N N 1.255 119.806 118.700 -0.247 0.000 2.295 10 N HA 0.487 5.226 4.740 -0.001 0.000 0.293 10 N C -1.170 174.240 175.510 -0.168 0.000 1.040 10 N CA -0.385 52.572 53.050 -0.155 0.000 0.840 10 N CB 2.316 40.737 38.487 -0.110 0.000 1.468 10 N HN 0.818 nan 8.380 nan 0.000 0.478 11 T N -1.009 113.468 114.554 -0.129 0.000 2.912 11 T HA 0.604 4.954 4.350 -0.001 0.000 0.288 11 T C -0.395 174.258 174.700 -0.079 0.000 1.030 11 T CA -0.840 61.188 62.100 -0.119 0.000 1.020 11 T CB 1.986 70.790 68.868 -0.107 0.000 1.056 11 T HN 0.261 nan 8.240 nan 0.000 0.480 12 Q N 1.699 121.458 119.800 -0.068 0.000 2.303 12 Q HA 0.390 4.729 4.340 -0.001 0.000 0.267 12 Q C -2.728 173.260 176.000 -0.020 0.000 1.011 12 Q CA -2.072 53.707 55.803 -0.040 0.000 0.740 12 Q CB 2.377 31.096 28.738 -0.033 0.000 1.250 12 Q HN 0.469 nan 8.270 nan 0.000 0.458 13 P HA -0.013 nan 4.420 nan 0.000 0.272 13 P C 0.353 177.626 177.300 -0.046 0.000 1.240 13 P CA -0.077 63.004 63.100 -0.032 0.000 0.791 13 P CB 0.972 32.648 31.700 -0.041 0.000 0.978 14 S N 0.453 116.127 115.700 -0.043 0.000 2.371 14 S HA -0.091 4.378 4.470 -0.001 0.000 0.221 14 S C 1.397 175.974 174.600 -0.039 0.000 1.036 14 S CA 0.714 58.889 58.200 -0.041 0.000 0.965 14 S CB -0.603 62.577 63.200 -0.033 0.000 0.845 14 S HN 0.496 nan 8.310 nan 0.000 0.475 15 Q N 0.597 120.371 119.800 -0.044 0.000 2.391 15 Q HA 0.322 4.662 4.340 -0.001 0.000 0.243 15 Q C -0.159 175.803 176.000 -0.064 0.000 0.874 15 Q CA 0.258 56.036 55.803 -0.043 0.000 0.950 15 Q CB 0.679 29.396 28.738 -0.036 0.000 1.103 15 Q HN 0.766 nan 8.270 nan 0.000 0.544 16 K N -0.438 119.909 120.400 -0.087 0.000 2.617 16 K HA 0.552 4.871 4.320 -0.001 0.000 0.293 16 K C -1.700 174.789 176.600 -0.184 0.000 1.034 16 K CA -0.871 55.334 56.287 -0.136 0.000 0.884 16 K CB 1.321 33.737 32.500 -0.139 0.000 1.541 16 K HN -0.048 nan 8.250 nan 0.000 0.409 17 I N 1.317 121.705 120.570 -0.302 0.000 2.447 17 I HA 0.364 4.533 4.170 -0.001 0.000 0.287 17 I C -1.710 173.996 176.117 -0.684 0.000 1.023 17 I CA -0.703 60.339 61.300 -0.431 0.000 1.083 17 I CB 2.045 39.764 38.000 -0.468 0.000 1.245 17 I HN 0.487 nan 8.210 nan 0.000 0.434 18 V N 8.509 128.109 119.914 -0.524 0.000 2.347 18 V HA 0.398 4.518 4.120 -0.001 0.000 0.280 18 V C -0.277 175.525 176.094 -0.487 0.000 1.021 18 V CA -0.326 61.691 62.300 -0.472 0.000 0.847 18 V CB 0.828 32.536 31.823 -0.192 0.000 0.990 18 V HN 0.471 nan 8.190 nan 0.000 0.444 19 F N 3.682 123.365 119.950 -0.444 0.000 2.404 19 F HA 0.438 4.965 4.527 -0.001 0.000 0.345 19 F C 0.922 176.797 175.800 0.124 0.000 1.110 19 F CA -0.695 57.090 58.000 -0.358 0.000 1.130 19 F CB 1.024 39.839 39.000 -0.307 0.000 1.129 19 F HN 0.452 nan 8.300 nan 0.000 0.500 20 N N 2.587 121.515 118.700 0.379 0.000 2.426 20 N HA 0.373 5.112 4.740 -0.001 0.000 0.275 20 N C -0.162 175.267 175.510 -0.136 0.000 1.019 20 N CA -0.358 52.789 53.050 0.161 0.000 0.941 20 N CB 1.842 40.381 38.487 0.086 0.000 1.123 20 N HN 0.670 nan 8.380 nan 0.000 0.486 21 A N 3.508 126.087 122.820 -0.402 0.000 2.492 21 A HA 0.209 4.529 4.320 -0.001 0.000 0.236 21 A C -1.817 175.494 177.584 -0.455 0.000 1.078 21 A CA -0.503 50.966 52.037 -0.947 0.000 0.773 21 A CB -0.558 18.106 19.000 -0.561 0.000 1.023 21 A HN 0.479 nan 8.150 nan 0.000 0.504 22 P HA 0.317 nan 4.420 nan 0.000 0.282 22 P C -1.153 175.897 177.300 -0.418 0.000 1.249 22 P CA 0.012 62.869 63.100 -0.405 0.000 0.806 22 P CB 0.285 31.899 31.700 -0.143 0.000 0.984 23 Y N 0.071 120.380 120.300 0.015 0.000 2.867 23 Y HA 0.135 4.685 4.550 -0.001 0.000 0.351 23 Y C 1.185 177.090 175.900 0.008 0.000 1.046 23 Y CA -0.147 57.980 58.100 0.044 0.000 1.520 23 Y CB -0.546 37.739 38.460 -0.292 0.000 1.337 23 Y HN 0.239 nan 8.280 nan 0.000 0.525 24 D N -0.110 120.352 120.400 0.103 0.000 2.249 24 D HA -0.037 4.602 4.640 -0.001 0.000 0.205 24 D C 0.036 176.344 176.300 0.013 0.000 0.962 24 D CA 1.039 55.063 54.000 0.040 0.000 0.860 24 D CB 0.425 41.233 40.800 0.013 0.000 0.955 24 D HN 0.394 nan 8.370 nan 0.000 0.505 25 D N -0.056 120.322 120.400 -0.037 0.000 2.671 25 D HA 0.276 4.916 4.640 -0.001 0.000 0.232 25 D C 0.161 176.256 176.300 -0.343 0.000 1.114 25 D CA -0.465 53.428 54.000 -0.180 0.000 0.858 25 D CB 1.769 42.429 40.800 -0.232 0.000 1.544 25 D HN -0.126 nan 8.370 nan 0.000 0.471 26 K N 1.383 121.663 120.400 -0.200 0.000 2.489 26 K HA 0.063 4.383 4.320 -0.001 0.000 0.278 26 K C -0.189 176.218 176.600 -0.321 0.000 1.000 26 K CA 0.427 56.632 56.287 -0.137 0.000 1.012 26 K CB -0.173 32.289 32.500 -0.062 0.000 0.903 26 K HN 0.448 nan 8.250 nan 0.000 0.485 27 H N 0.291 119.375 119.070 0.024 0.000 2.679 27 H HA 0.534 5.090 4.556 -0.001 0.000 0.367 27 H C -0.756 174.518 175.328 -0.090 0.000 1.162 27 H CA -0.654 55.370 56.048 -0.040 0.000 1.181 27 H CB 2.450 32.213 29.762 0.003 0.000 1.693 27 H HN 0.625 nan 8.280 nan 0.000 0.538 28 T N 2.822 117.342 114.554 -0.057 0.000 2.847 28 T HA 0.336 4.685 4.350 -0.001 0.000 0.291 28 T C -0.783 173.783 174.700 -0.223 0.000 0.998 28 T CA -0.607 61.430 62.100 -0.104 0.000 0.967 28 T CB 0.279 69.081 68.868 -0.110 0.000 0.954 28 T HN 0.274 nan 8.240 nan 0.000 0.441 29 Y N 1.455 121.695 120.300 -0.099 0.000 2.457 29 Y HA 0.568 5.118 4.550 -0.001 0.000 0.333 29 Y C 0.727 176.523 175.900 -0.172 0.000 1.119 29 Y CA -0.820 57.298 58.100 0.031 0.000 1.143 29 Y CB 1.182 39.826 38.460 0.306 0.000 1.230 29 Y HN 0.656 nan 8.280 nan 0.000 0.469 30 H N 1.091 120.300 119.070 0.233 0.000 2.615 30 H HA 0.720 5.275 4.556 -0.001 0.000 0.346 30 H C -0.948 174.439 175.328 0.098 0.000 1.200 30 H CA -0.770 55.355 56.048 0.127 0.000 1.264 30 H CB 1.474 31.276 29.762 0.066 0.000 1.699 30 H HN 0.429 nan 8.280 nan 0.000 0.567 31 I N 1.074 121.736 120.570 0.154 0.000 2.586 31 I HA 0.177 4.347 4.170 -0.001 0.000 0.288 31 I C -0.830 175.281 176.117 -0.010 0.000 1.147 31 I CA -0.710 60.618 61.300 0.048 0.000 1.047 31 I CB 1.933 39.930 38.000 -0.005 0.000 1.244 31 I HN 0.320 nan 8.210 nan 0.000 0.429 32 K N 6.678 127.059 120.400 -0.031 0.000 2.276 32 K HA 0.608 4.927 4.320 -0.001 0.000 0.285 32 K C -1.055 175.458 176.600 -0.145 0.000 1.062 32 K CA -0.251 55.990 56.287 -0.077 0.000 0.918 32 K CB 0.839 33.305 32.500 -0.056 0.000 1.055 32 K HN 0.486 nan 8.250 nan 0.000 0.477 33 I N 3.287 123.722 120.570 -0.225 0.000 2.377 33 I HA 0.247 4.417 4.170 -0.001 0.000 0.293 33 I C -0.464 175.491 176.117 -0.271 0.000 0.987 33 I CA -0.435 60.676 61.300 -0.315 0.000 1.185 33 I CB 2.245 39.920 38.000 -0.540 0.000 1.341 33 I HN 0.561 nan 8.210 nan 0.000 0.455 34 T N 4.050 118.453 114.554 -0.251 0.000 2.881 34 T HA 0.234 4.584 4.350 -0.001 0.000 0.290 34 T C -0.338 174.228 174.700 -0.223 0.000 1.000 34 T CA -0.693 61.290 62.100 -0.194 0.000 0.978 34 T CB 1.258 70.046 68.868 -0.134 0.000 0.997 34 T HN 0.424 nan 8.240 nan 0.000 0.443 35 N N 2.155 120.754 118.700 -0.169 0.000 2.406 35 N HA 0.240 4.980 4.740 -0.001 0.000 0.265 35 N C 0.468 175.914 175.510 -0.107 0.000 1.203 35 N CA -0.458 52.500 53.050 -0.153 0.000 0.945 35 N CB 0.779 39.228 38.487 -0.062 0.000 1.165 35 N HN 0.768 nan 8.380 nan 0.000 0.485 36 A N 2.543 125.292 122.820 -0.119 0.000 2.415 36 A HA 0.398 4.717 4.320 -0.001 0.000 0.248 36 A C 0.911 178.480 177.584 -0.024 0.000 1.299 36 A CA -0.049 51.949 52.037 -0.065 0.000 0.899 36 A CB -0.315 18.643 19.000 -0.069 0.000 0.997 36 A HN 0.608 nan 8.150 nan 0.000 0.506 37 G N -2.080 106.714 108.800 -0.010 0.000 2.601 37 G HA2 0.453 4.412 3.960 -0.001 0.000 0.317 37 G HA3 0.453 4.412 3.960 -0.001 0.000 0.317 37 G C 0.938 175.852 174.900 0.024 0.000 1.246 37 G CA 0.069 45.186 45.100 0.028 0.000 1.012 37 G HN 0.304 nan 8.290 nan 0.000 0.494 38 G N -0.825 107.994 108.800 0.032 0.000 2.414 38 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.215 38 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.215 38 G C 1.006 175.919 174.900 0.022 0.000 1.188 38 G CA 0.220 45.334 45.100 0.023 0.000 0.783 38 G HN 0.514 nan 8.290 nan 0.000 0.537 39 R N -0.244 120.275 120.500 0.031 0.000 2.549 39 R HA 0.422 4.762 4.340 -0.001 0.000 0.259 39 R C 0.424 176.743 176.300 0.031 0.000 1.095 39 R CA -0.818 55.295 56.100 0.022 0.000 1.148 39 R CB 0.819 31.129 30.300 0.016 0.000 1.181 39 R HN 0.180 nan 8.270 nan 0.000 0.571 40 R N 1.535 122.042 120.500 0.013 0.000 2.679 40 R HA 0.259 4.598 4.340 -0.001 0.000 0.269 40 R C -0.301 176.030 176.300 0.051 0.000 1.076 40 R CA -0.039 56.075 56.100 0.024 0.000 1.160 40 R CB 0.390 30.683 30.300 -0.012 0.000 1.054 40 R HN 0.650 nan 8.270 nan 0.000 0.507 41 I N -1.134 119.509 120.570 0.121 0.000 2.894 41 I HA 0.644 4.814 4.170 -0.001 0.000 0.302 41 I C -0.593 175.717 176.117 0.323 0.000 1.188 41 I CA -1.185 60.254 61.300 0.231 0.000 1.014 41 I CB 2.477 40.694 38.000 0.360 0.000 1.242 41 I HN 0.656 nan 8.210 nan 0.000 0.430 42 G N 4.027 113.077 108.800 0.416 0.000 2.416 42 G HA2 0.679 4.638 3.960 -0.001 0.000 0.329 42 G HA3 0.679 4.638 3.960 -0.001 0.000 0.329 42 G C -1.451 173.967 174.900 0.863 0.000 1.173 42 G CA -0.608 44.862 45.100 0.617 0.000 0.929 42 G HN 0.908 nan 8.290 nan 0.000 0.475 43 W N 0.363 122.100 121.300 0.730 0.000 3.107 43 W HA 0.783 5.442 4.660 -0.002 0.000 0.331 43 W C -0.996 175.677 176.519 0.256 0.000 1.204 43 W CA -1.548 56.157 57.345 0.599 0.000 1.184 43 W CB 1.351 31.024 29.460 0.355 0.000 1.421 43 W HN 0.909 nan 8.180 nan 0.000 0.544 44 A N 3.155 126.253 122.820 0.463 0.000 2.566 44 A HA 0.860 5.180 4.320 -0.001 0.000 0.292 44 A C -1.636 176.176 177.584 0.381 0.000 1.112 44 A CA -0.914 51.169 52.037 0.077 0.000 0.707 44 A CB 1.974 20.916 19.000 -0.097 0.000 1.302 44 A HN 0.513 nan 8.150 nan 0.000 0.409 45 I N 0.609 121.342 120.570 0.271 0.000 2.498 45 I HA 0.473 4.642 4.170 -0.001 0.000 0.290 45 I C -0.345 175.849 176.117 0.128 0.000 1.032 45 I CA -0.418 61.027 61.300 0.241 0.000 1.073 45 I CB 1.675 39.842 38.000 0.279 0.000 1.251 45 I HN 0.694 nan 8.210 nan 0.000 0.426 46 K N 3.410 123.869 120.400 0.099 0.000 2.259 46 K HA 0.646 4.966 4.320 -0.001 0.000 0.252 46 K C -0.491 176.141 176.600 0.053 0.000 0.936 46 K CA -0.496 55.829 56.287 0.062 0.000 0.810 46 K CB 2.443 34.970 32.500 0.045 0.000 1.143 46 K HN 0.780 nan 8.250 nan 0.000 0.427 47 T N -1.448 113.131 114.554 0.043 0.000 2.856 47 T HA 0.157 4.507 4.350 -0.001 0.000 0.283 47 T C 0.814 175.528 174.700 0.023 0.000 1.008 47 T CA -0.829 61.292 62.100 0.036 0.000 0.997 47 T CB 1.444 70.338 68.868 0.044 0.000 0.992 47 T HN 0.603 nan 8.240 nan 0.000 0.454 48 T N -0.663 113.901 114.554 0.017 0.000 3.380 48 T HA 0.200 4.549 4.350 -0.001 0.000 0.250 48 T C 0.446 175.146 174.700 -0.000 0.000 1.082 48 T CA -0.389 61.715 62.100 0.007 0.000 0.968 48 T CB -0.750 68.119 68.868 0.002 0.000 1.027 48 T HN 0.676 nan 8.240 nan 0.000 0.575 49 N N 0.213 118.914 118.700 0.001 0.000 3.029 49 N HA 0.229 4.969 4.740 -0.001 0.000 0.198 49 N C 0.360 175.861 175.510 -0.015 0.000 1.444 49 N CA -0.289 52.751 53.050 -0.017 0.000 0.784 49 N CB 0.172 38.638 38.487 -0.036 0.000 1.539 49 N HN 0.226 nan 8.380 nan 0.000 0.582 50 M N 0.242 119.838 119.600 -0.007 0.000 2.394 50 M HA -0.040 4.439 4.480 -0.001 0.000 0.264 50 M C 1.855 178.152 176.300 -0.005 0.000 1.073 50 M CA 0.988 56.288 55.300 -0.000 0.000 1.111 50 M CB 0.082 32.684 32.600 0.004 0.000 1.401 50 M HN 0.336 nan 8.290 nan 0.000 0.448 51 R N 0.036 120.528 120.500 -0.013 0.000 2.189 51 R HA -0.055 4.285 4.340 -0.001 0.000 0.218 51 R C 2.125 178.416 176.300 -0.016 0.000 1.074 51 R CA 0.948 57.041 56.100 -0.011 0.000 0.991 51 R CB -0.337 29.956 30.300 -0.012 0.000 0.883 51 R HN 0.354 nan 8.270 nan 0.000 0.457 52 R N 0.515 120.991 120.500 -0.040 0.000 2.142 52 R HA 0.271 4.610 4.340 -0.001 0.000 0.204 52 R C 0.134 176.412 176.300 -0.037 0.000 1.059 52 R CA 0.105 56.165 56.100 -0.068 0.000 1.055 52 R CB 0.465 30.646 30.300 -0.197 0.000 0.976 52 R HN 0.082 nan 8.270 nan 0.000 0.483 53 L N 1.268 122.481 121.223 -0.017 0.000 2.334 53 L HA 0.426 4.765 4.340 -0.001 0.000 0.272 53 L C -0.355 176.526 176.870 0.017 0.000 1.020 53 L CA -0.802 54.046 54.840 0.013 0.000 0.812 53 L CB 1.940 44.033 42.059 0.057 0.000 1.264 53 L HN 0.151 nan 8.230 nan 0.000 0.439 54 S N 0.764 116.477 115.700 0.022 0.000 2.579 54 S HA 0.813 5.282 4.470 -0.001 0.000 0.272 54 S C -1.197 173.425 174.600 0.037 0.000 1.141 54 S CA -0.746 57.469 58.200 0.026 0.000 0.843 54 S CB 2.200 65.409 63.200 0.016 0.000 1.122 54 S HN 0.222 nan 8.310 nan 0.000 0.468 55 V N 1.605 121.545 119.914 0.044 0.000 2.656 55 V HA 0.757 4.877 4.120 -0.001 0.000 0.307 55 V C -1.453 174.678 176.094 0.062 0.000 1.051 55 V CA -0.352 61.985 62.300 0.061 0.000 0.893 55 V CB 1.896 33.770 31.823 0.084 0.000 0.999 55 V HN 1.045 nan 8.190 nan 0.000 0.426 56 D N 5.132 125.575 120.400 0.073 0.000 2.891 56 D HA 0.461 5.101 4.640 -0.001 0.000 0.224 56 D C -2.979 173.391 176.300 0.117 0.000 1.321 56 D CA -1.093 52.955 54.000 0.079 0.000 0.929 56 D CB 3.473 44.303 40.800 0.050 0.000 1.551 56 D HN 0.295 nan 8.370 nan 0.000 0.574 57 P HA 0.405 nan 4.420 nan 0.000 0.282 57 P C -2.217 175.202 177.300 0.198 0.000 1.259 57 P CA -1.334 61.858 63.100 0.154 0.000 0.826 57 P CB 1.393 33.190 31.700 0.162 0.000 1.064 58 P HA 0.026 nan 4.420 nan 0.000 0.227 58 P C 0.230 177.345 177.300 -0.309 0.000 1.161 58 P CA 0.695 63.773 63.100 -0.037 0.000 0.788 58 P CB -0.015 31.634 31.700 -0.085 0.000 0.822 59 C N -4.690 114.168 119.300 -0.735 0.000 3.249 59 C HA 0.903 5.362 4.460 -0.001 0.000 0.350 59 C C -0.123 173.921 174.990 -1.578 0.000 1.431 59 C CA -0.130 57.864 59.018 -1.706 0.000 1.209 59 C CB 1.341 28.002 27.740 -1.797 0.000 1.546 59 C HN 0.489 nan 8.230 nan 0.000 0.450 60 G N -0.562 107.209 108.800 -1.715 0.000 2.344 60 G HA2 0.622 4.581 3.960 -0.001 0.000 0.282 60 G HA3 0.622 4.581 3.960 -0.001 0.000 0.282 60 G C -1.905 172.849 174.900 -0.244 0.000 1.281 60 G CA 0.215 44.959 45.100 -0.594 0.000 0.877 60 G HN 1.899 nan 8.290 nan 0.000 0.494 61 V N -0.307 119.737 119.914 0.217 0.000 2.876 61 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 61 V C -1.146 175.162 176.094 0.357 0.000 1.085 61 V CA -0.830 61.672 62.300 0.336 0.000 0.945 61 V CB 1.877 33.861 31.823 0.269 0.000 1.017 61 V HN 0.746 nan 8.190 nan 0.000 0.428 62 L N 2.680 124.086 121.223 0.305 0.000 2.491 62 L HA 0.524 4.864 4.340 -0.001 0.000 0.267 62 L C -0.365 176.578 176.870 0.122 0.000 0.971 62 L CA -0.170 54.795 54.840 0.209 0.000 0.857 62 L CB 1.646 43.824 42.059 0.199 0.000 1.226 62 L HN 0.652 nan 8.230 nan 0.000 0.408 63 D N 4.532 124.982 120.400 0.084 0.000 2.368 63 D HA 0.196 4.836 4.640 -0.001 0.000 0.240 63 D C -2.225 174.094 176.300 0.032 0.000 1.169 63 D CA -0.939 53.090 54.000 0.049 0.000 0.906 63 D CB 0.788 41.611 40.800 0.038 0.000 1.187 63 D HN 0.211 nan 8.370 nan 0.000 0.435 64 P HA -0.026 nan 4.420 nan 0.000 0.264 64 P C 0.343 177.642 177.300 -0.001 0.000 1.179 64 P CA 1.084 64.189 63.100 0.008 0.000 0.763 64 P CB 0.069 31.773 31.700 0.008 0.000 0.806 65 K N 0.024 120.415 120.400 -0.015 0.000 3.363 65 K HA -0.300 4.020 4.320 -0.001 0.000 0.313 65 K C 0.430 177.018 176.600 -0.020 0.000 1.259 65 K CA 2.118 58.392 56.287 -0.022 0.000 0.942 65 K CB -2.716 29.775 32.500 -0.014 0.000 1.229 65 K HN 0.738 nan 8.250 nan 0.000 0.440 66 E N -0.066 120.127 120.200 -0.011 0.000 2.318 66 E HA 0.552 4.901 4.350 -0.001 0.000 0.265 66 E C -0.450 176.134 176.600 -0.027 0.000 1.069 66 E CA -0.665 55.733 56.400 -0.003 0.000 0.893 66 E CB 0.582 30.299 29.700 0.028 0.000 1.076 66 E HN 0.476 nan 8.360 nan 0.000 0.414 67 K N 1.134 121.519 120.400 -0.024 0.000 2.469 67 K HA 0.533 4.853 4.320 -0.001 0.000 0.254 67 K C -1.686 174.891 176.600 -0.039 0.000 0.939 67 K CA -0.815 55.437 56.287 -0.059 0.000 0.812 67 K CB 2.592 35.058 32.500 -0.057 0.000 1.301 67 K HN 0.250 nan 8.250 nan 0.000 0.433 68 V N 2.949 122.810 119.914 -0.088 0.000 2.925 68 V HA 0.504 4.624 4.120 -0.001 0.000 0.311 68 V C -1.837 174.216 176.094 -0.068 0.000 1.104 68 V CA -1.004 61.270 62.300 -0.043 0.000 0.954 68 V CB 1.939 33.771 31.823 0.014 0.000 1.022 68 V HN 0.608 nan 8.190 nan 0.000 0.427 69 L N 6.740 127.965 121.223 0.003 0.000 2.265 69 L HA 0.647 4.986 4.340 -0.001 0.000 0.289 69 L C -0.348 176.585 176.870 0.105 0.000 1.033 69 L CA 0.240 55.102 54.840 0.038 0.000 0.814 69 L CB 1.140 43.219 42.059 0.033 0.000 1.203 69 L HN 0.837 nan 8.230 nan 0.000 0.423 70 M N 4.199 123.863 119.600 0.107 0.000 2.508 70 M HA 0.710 5.190 4.480 -0.001 0.000 0.327 70 M C -0.706 175.648 176.300 0.090 0.000 1.160 70 M CA -0.694 54.666 55.300 0.099 0.000 0.980 70 M CB 1.950 34.556 32.600 0.010 0.000 1.693 70 M HN 0.713 nan 8.290 nan 0.000 0.452 71 A N 4.568 127.400 122.820 0.020 0.000 2.444 71 A HA 0.554 4.873 4.320 -0.001 0.000 0.332 71 A C -0.881 176.667 177.584 -0.059 0.000 1.430 71 A CA -0.589 51.354 52.037 -0.156 0.000 0.975 71 A CB -0.130 18.811 19.000 -0.098 0.000 1.147 71 A HN 0.601 nan 8.150 nan 0.000 0.524 72 V N 3.394 123.289 119.914 -0.032 0.000 2.432 72 V HA 0.427 4.547 4.120 -0.001 0.000 0.271 72 V C 0.760 176.877 176.094 0.038 0.000 1.046 72 V CA 0.207 62.547 62.300 0.066 0.000 0.945 72 V CB 0.644 32.581 31.823 0.190 0.000 0.992 72 V HN 0.966 nan 8.190 nan 0.000 0.471 73 S N 4.235 119.937 115.700 0.004 0.000 2.607 73 S HA 0.679 5.148 4.470 -0.001 0.000 0.303 73 S C -0.712 173.842 174.600 -0.077 0.000 1.086 73 S CA -0.752 57.428 58.200 -0.033 0.000 0.995 73 S CB 1.946 65.132 63.200 -0.023 0.000 1.084 73 S HN 0.776 nan 8.310 nan 0.000 0.507 74 C N 1.992 121.238 119.300 -0.090 0.000 2.442 74 C HA 0.756 5.216 4.460 -0.001 0.000 0.335 74 C C 0.352 175.387 174.990 0.075 0.000 1.134 74 C CA 0.367 59.340 59.018 -0.074 0.000 1.344 74 C CB -0.317 27.259 27.740 -0.273 0.000 1.956 74 C HN 1.112 nan 8.230 nan 0.000 0.438 75 D N 2.697 123.146 120.400 0.081 0.000 2.398 75 D HA 0.464 5.104 4.640 -0.001 0.000 0.247 75 D C 0.418 176.863 176.300 0.242 0.000 1.227 75 D CA -0.078 53.988 54.000 0.110 0.000 0.980 75 D CB 0.425 41.266 40.800 0.069 0.000 1.106 75 D HN 0.736 nan 8.370 nan 0.000 0.493 76 T N 0.980 115.644 114.554 0.182 0.000 2.758 76 T HA 0.416 4.766 4.350 -0.001 0.000 0.281 76 T C -0.194 174.668 174.700 0.269 0.000 0.963 76 T CA 0.423 62.644 62.100 0.201 0.000 1.201 76 T CB -1.250 67.673 68.868 0.092 0.000 0.906 76 T HN 0.439 nan 8.240 nan 0.000 0.528 77 F N 1.207 121.189 119.950 0.053 0.000 2.661 77 F HA 0.753 5.280 4.527 -0.001 0.000 0.347 77 F C -0.295 175.522 175.800 0.028 0.000 1.086 77 F CA -2.176 55.823 58.000 -0.002 0.000 1.016 77 F CB 0.759 39.709 39.000 -0.083 0.000 1.368 77 F HN 0.066 nan 8.300 nan 0.000 0.505 78 N N 0.423 119.087 118.700 -0.060 0.000 2.439 78 N HA 0.508 5.248 4.740 -0.001 0.000 0.249 78 N C 0.404 175.806 175.510 -0.180 0.000 1.003 78 N CA -0.031 52.928 53.050 -0.151 0.000 0.942 78 N CB 1.573 40.047 38.487 -0.022 0.000 1.115 78 N HN 0.843 nan 8.380 nan 0.000 0.505 79 A N 1.880 124.476 122.820 -0.373 0.000 2.167 79 A HA 0.111 4.430 4.320 -0.001 0.000 0.214 79 A C 1.774 179.348 177.584 -0.017 0.000 1.151 79 A CA 1.246 53.174 52.037 -0.180 0.000 0.735 79 A CB -0.160 18.760 19.000 -0.133 0.000 0.802 79 A HN 0.618 nan 8.150 nan 0.000 0.467 80 A N -1.440 121.366 122.820 -0.023 0.000 1.984 80 A HA 0.093 4.412 4.320 -0.001 0.000 0.214 80 A C 2.164 179.753 177.584 0.009 0.000 1.173 80 A CA 1.853 53.891 52.037 0.002 0.000 0.673 80 A CB -0.478 18.521 19.000 -0.002 0.000 0.830 80 A HN 0.337 nan 8.150 nan 0.000 0.453 81 T N 0.086 114.648 114.554 0.012 0.000 3.010 81 T HA 0.090 4.440 4.350 -0.001 0.000 0.252 81 T C 0.730 175.446 174.700 0.026 0.000 1.047 81 T CA 0.522 62.632 62.100 0.018 0.000 1.140 81 T CB 0.018 68.897 68.868 0.019 0.000 0.885 81 T HN 0.578 nan 8.240 nan 0.000 0.464 82 E N 1.090 121.321 120.200 0.051 0.000 2.280 82 E HA 0.476 4.825 4.350 -0.001 0.000 0.261 82 E C -0.178 176.423 176.600 0.001 0.000 1.088 82 E CA -0.800 55.626 56.400 0.044 0.000 0.915 82 E CB 1.001 30.765 29.700 0.107 0.000 1.141 82 E HN 0.019 nan 8.360 nan 0.000 0.433 83 R N 0.625 121.096 120.500 -0.047 0.000 2.643 83 R HA 0.074 4.414 4.340 -0.001 0.000 0.270 83 R C 0.111 176.316 176.300 -0.158 0.000 1.061 83 R CA 0.485 56.541 56.100 -0.074 0.000 1.107 83 R CB 0.219 30.477 30.300 -0.070 0.000 0.999 83 R HN 0.520 nan 8.270 nan 0.000 0.460 84 L N 2.887 124.039 121.223 -0.119 0.000 3.259 84 L HA 0.258 4.597 4.340 -0.001 0.000 0.292 84 L C 0.609 177.497 176.870 0.030 0.000 1.219 84 L CA -0.141 54.592 54.840 -0.178 0.000 1.035 84 L CB 0.297 42.313 42.059 -0.071 0.000 1.424 84 L HN 0.644 nan 8.230 nan 0.000 0.603 85 N N 0.213 118.920 118.700 0.011 0.000 2.463 85 N HA 0.079 4.819 4.740 -0.001 0.000 0.183 85 N C 0.642 176.171 175.510 0.032 0.000 1.064 85 N CA 0.693 53.764 53.050 0.034 0.000 0.879 85 N CB 0.660 39.153 38.487 0.010 0.000 1.148 85 N HN 0.055 nan 8.380 nan 0.000 0.451 86 N N 0.818 119.531 118.700 0.022 0.000 2.588 86 N HA 0.109 4.848 4.740 -0.001 0.000 0.298 86 N C -1.466 174.051 175.510 0.012 0.000 1.718 86 N CA -0.180 52.877 53.050 0.011 0.000 0.888 86 N CB 0.765 39.251 38.487 -0.001 0.000 1.389 86 N HN 0.103 nan 8.380 nan 0.000 0.491 87 D N 1.620 122.043 120.400 0.038 0.000 2.210 87 D HA 0.322 4.962 4.640 -0.001 0.000 0.249 87 D C 0.623 176.917 176.300 -0.009 0.000 1.078 87 D CA 0.170 54.191 54.000 0.036 0.000 0.875 87 D CB 1.452 42.326 40.800 0.123 0.000 1.175 87 D HN 0.299 nan 8.370 nan 0.000 0.440 88 R N 0.735 121.226 120.500 -0.014 0.000 2.663 88 R HA 0.593 4.932 4.340 -0.001 0.000 0.267 88 R C -1.363 174.929 176.300 -0.014 0.000 1.038 88 R CA -0.797 55.282 56.100 -0.035 0.000 0.886 88 R CB 0.729 31.012 30.300 -0.030 0.000 1.249 88 R HN 0.239 nan 8.270 nan 0.000 0.463 89 I N 1.523 122.080 120.570 -0.021 0.000 2.428 89 I HA 0.370 4.540 4.170 -0.001 0.000 0.296 89 I C -0.333 175.796 176.117 0.019 0.000 0.985 89 I CA -0.600 60.706 61.300 0.009 0.000 1.260 89 I CB 2.297 40.302 38.000 0.008 0.000 1.389 89 I HN 0.627 nan 8.210 nan 0.000 0.484 90 T N 6.493 121.073 114.554 0.044 0.000 2.881 90 T HA 0.584 4.933 4.350 -0.001 0.000 0.290 90 T C -0.406 174.358 174.700 0.106 0.000 1.000 90 T CA -0.366 61.769 62.100 0.058 0.000 0.978 90 T CB 1.292 70.180 68.868 0.034 0.000 0.997 90 T HN 0.233 nan 8.240 nan 0.000 0.443 91 I N 2.219 122.881 120.570 0.153 0.000 2.362 91 I HA 0.366 4.535 4.170 -0.001 0.000 0.289 91 I C 0.174 176.486 176.117 0.325 0.000 0.994 91 I CA -0.625 60.832 61.300 0.261 0.000 1.158 91 I CB 1.614 39.766 38.000 0.254 0.000 1.315 91 I HN 0.386 nan 8.210 nan 0.000 0.451 92 E N 5.350 125.733 120.200 0.305 0.000 2.166 92 E HA 0.504 4.853 4.350 -0.001 0.000 0.275 92 E C -1.489 175.387 176.600 0.461 0.000 0.941 92 E CA -0.561 55.910 56.400 0.118 0.000 0.784 92 E CB 2.061 31.645 29.700 -0.193 0.000 1.115 92 E HN 0.538 nan 8.360 nan 0.000 0.399 93 W N 0.577 121.978 121.300 0.169 0.000 3.118 93 W HA 0.815 5.475 4.660 0.000 0.000 0.328 93 W C -0.608 176.140 176.519 0.382 0.000 1.239 93 W CA -0.627 56.976 57.345 0.430 0.000 1.176 93 W CB 1.189 30.882 29.460 0.388 0.000 1.433 93 W HN 0.587 nan 8.180 nan 0.000 0.562 94 T N 1.435 116.408 114.554 0.698 0.000 2.769 94 T HA 0.302 4.651 4.350 -0.001 0.000 0.306 94 T C -1.446 173.460 174.700 0.344 0.000 1.400 94 T CA -0.803 61.546 62.100 0.416 0.000 1.007 94 T CB 1.078 70.220 68.868 0.457 0.000 1.392 94 T HN 0.519 nan 8.240 nan 0.000 0.500 95 N N 2.624 121.433 118.700 0.181 0.000 2.475 95 N HA 0.205 4.944 4.740 -0.001 0.000 0.267 95 N C 0.216 175.655 175.510 -0.119 0.000 1.169 95 N CA 0.148 53.235 53.050 0.062 0.000 0.947 95 N CB 1.061 39.568 38.487 0.034 0.000 1.061 95 N HN 0.754 nan 8.380 nan 0.000 0.466 96 T N 0.768 115.159 114.554 -0.270 0.000 2.937 96 T HA 0.181 4.530 4.350 -0.001 0.000 0.316 96 T C -2.181 172.200 174.700 -0.532 0.000 1.079 96 T CA -1.109 60.566 62.100 -0.708 0.000 1.131 96 T CB 0.298 68.719 68.868 -0.744 0.000 1.000 96 T HN 0.314 nan 8.240 nan 0.000 0.549 97 P HA 0.283 nan 4.420 nan 0.000 0.277 97 P C -0.362 176.798 177.300 -0.235 0.000 1.240 97 P CA -0.543 62.358 63.100 -0.331 0.000 0.798 97 P CB 0.396 31.940 31.700 -0.260 0.000 0.979 98 D N 0.971 121.290 120.400 -0.136 0.000 2.629 98 D HA 0.117 4.757 4.640 -0.001 0.000 0.228 98 D C 1.685 177.935 176.300 -0.083 0.000 1.127 98 D CA 2.208 56.152 54.000 -0.094 0.000 0.855 98 D CB -0.184 40.582 40.800 -0.058 0.000 1.180 98 D HN 0.710 nan 8.370 nan 0.000 0.484 99 G N 1.396 110.155 108.800 -0.068 0.000 2.186 99 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.266 99 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.266 99 G C 0.556 175.432 174.900 -0.040 0.000 0.982 99 G CA 0.670 45.744 45.100 -0.043 0.000 0.670 99 G HN 0.858 nan 8.290 nan 0.000 0.533 100 A N -0.093 122.679 122.820 -0.081 0.000 2.386 100 A HA 0.826 5.145 4.320 -0.001 0.000 0.248 100 A C 1.158 178.741 177.584 -0.002 0.000 1.082 100 A CA 1.029 53.037 52.037 -0.048 0.000 0.789 100 A CB 0.384 19.265 19.000 -0.198 0.000 1.025 100 A HN 2.027 nan 8.150 nan 0.000 0.490 101 A N 1.104 123.978 122.820 0.089 0.000 2.281 101 A HA 0.476 4.795 4.320 -0.001 0.000 0.271 101 A C 0.664 178.331 177.584 0.139 0.000 1.196 101 A CA 0.283 52.378 52.037 0.097 0.000 0.807 101 A CB 0.078 19.138 19.000 0.100 0.000 1.138 101 A HN 0.832 nan 8.150 nan 0.000 0.506 102 K N -0.363 120.112 120.400 0.126 0.000 2.459 102 K HA 0.520 4.839 4.320 -0.001 0.000 0.218 102 K C -0.435 176.257 176.600 0.154 0.000 1.067 102 K CA 0.517 56.892 56.287 0.147 0.000 1.045 102 K CB -0.042 32.518 32.500 0.100 0.000 1.623 102 K HN 0.950 nan 8.250 nan 0.000 0.509 103 Q N 2.229 122.155 119.800 0.210 0.000 2.479 103 Q HA 0.230 4.569 4.340 -0.001 0.000 0.276 103 Q C -1.962 174.084 176.000 0.077 0.000 0.989 103 Q CA -0.835 55.041 55.803 0.122 0.000 0.864 103 Q CB 0.690 29.456 28.738 0.047 0.000 1.444 103 Q HN 0.534 nan 8.270 nan 0.000 0.388 104 F N 2.020 121.852 119.950 -0.196 0.000 2.444 104 F HA 0.641 5.167 4.527 -0.001 0.000 0.360 104 F C 0.807 176.114 175.800 -0.821 0.000 1.106 104 F CA 0.228 57.949 58.000 -0.465 0.000 1.170 104 F CB 0.622 39.398 39.000 -0.373 0.000 1.113 104 F HN 0.957 nan 8.300 nan 0.000 0.521 105 R N 4.201 123.339 120.500 -2.270 0.000 2.229 105 R HA 0.590 4.929 4.340 -0.001 0.000 0.332 105 R C 1.024 176.187 176.300 -1.895 0.000 0.989 105 R CA 0.017 55.001 56.100 -1.859 0.000 0.842 105 R CB 0.003 29.084 30.300 -2.033 0.000 1.119 105 R HN 0.998 nan 8.270 nan 0.000 0.456 106 R N 1.344 121.265 120.500 -0.966 0.000 2.119 106 R HA -0.188 4.151 4.340 -0.001 0.000 0.246 106 R C 2.473 178.434 176.300 -0.565 0.000 1.146 106 R CA 2.709 58.477 56.100 -0.553 0.000 0.962 106 R CB -1.695 28.517 30.300 -0.146 0.000 0.863 106 R HN 1.220 nan 8.270 nan 0.000 0.442 107 E N -0.187 119.701 120.200 -0.519 0.000 2.393 107 E HA -0.198 4.151 4.350 -0.001 0.000 0.201 107 E C 1.774 178.278 176.600 -0.160 0.000 1.025 107 E CA 1.219 57.449 56.400 -0.284 0.000 0.856 107 E CB -0.922 28.641 29.700 -0.228 0.000 0.771 107 E HN 0.871 nan 8.360 nan 0.000 0.526 108 W N -0.867 120.174 121.300 -0.433 0.000 2.467 108 W HA 0.112 4.771 4.660 -0.002 0.000 0.275 108 W C 1.478 177.904 176.519 -0.155 0.000 1.239 108 W CA 0.298 57.422 57.345 -0.368 0.000 1.266 108 W CB -0.759 28.365 29.460 -0.560 0.000 1.112 108 W HN 0.413 nan 8.180 nan 0.000 0.576 109 F N 0.187 120.199 119.950 0.104 0.000 2.619 109 F HA 0.023 4.549 4.527 -0.001 0.000 0.293 109 F C 2.714 178.540 175.800 0.044 0.000 1.119 109 F CA 1.203 59.252 58.000 0.082 0.000 1.445 109 F CB -1.614 37.445 39.000 0.099 0.000 1.119 109 F HN 0.032 nan 8.300 nan 0.000 0.573 110 Q N 1.291 121.193 119.800 0.170 0.000 2.079 110 Q HA 0.158 4.497 4.340 -0.001 0.000 0.200 110 Q C 1.895 177.943 176.000 0.079 0.000 0.974 110 Q CA 1.208 57.068 55.803 0.095 0.000 0.840 110 Q CB -1.593 27.166 28.738 0.035 0.000 0.898 110 Q HN 0.384 nan 8.270 nan 0.000 0.430 111 G N 0.720 109.568 108.800 0.081 0.000 2.590 111 G HA2 0.301 4.260 3.960 -0.001 0.000 0.276 111 G HA3 0.301 4.260 3.960 -0.001 0.000 0.276 111 G C -0.734 174.203 174.900 0.062 0.000 1.337 111 G CA 0.084 45.223 45.100 0.065 0.000 1.030 111 G HN 0.451 nan 8.290 nan 0.000 0.534 112 D N -0.318 120.109 120.400 0.045 0.000 2.350 112 D HA 0.520 5.160 4.640 -0.001 0.000 0.249 112 D C 0.752 177.075 176.300 0.038 0.000 1.119 112 D CA 1.590 55.611 54.000 0.034 0.000 0.886 112 D CB 1.090 41.903 40.800 0.022 0.000 1.195 112 D HN 0.856 nan 8.370 nan 0.000 0.437 113 G N 0.757 109.577 108.800 0.032 0.000 2.355 113 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.619 113 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.619 113 G C -0.842 174.074 174.900 0.026 0.000 1.337 113 G CA -1.112 44.005 45.100 0.029 0.000 0.993 113 G HN 0.369 nan 8.290 nan 0.000 0.599 114 M N 0.343 119.949 119.600 0.011 0.000 2.200 114 M HA 0.507 4.986 4.480 -0.001 0.000 0.355 114 M C 0.454 176.734 176.300 -0.033 0.000 1.283 114 M CA -0.210 55.076 55.300 -0.023 0.000 1.124 114 M CB 1.361 33.938 32.600 -0.038 0.000 1.625 114 M HN 0.411 nan 8.290 nan 0.000 0.463 115 V N 3.752 123.607 119.914 -0.098 0.000 2.732 115 V HA 0.589 4.709 4.120 -0.001 0.000 0.310 115 V C -0.231 175.650 176.094 -0.355 0.000 1.053 115 V CA -0.771 61.403 62.300 -0.210 0.000 0.957 115 V CB 2.057 33.719 31.823 -0.268 0.000 1.018 115 V HN 0.771 nan 8.190 nan 0.000 0.452 116 R N 1.993 122.117 120.500 -0.627 0.000 2.750 116 R HA 0.744 5.084 4.340 -0.001 0.000 0.281 116 R C -0.999 174.732 176.300 -0.948 0.000 0.972 116 R CA -0.817 54.747 56.100 -0.894 0.000 0.912 116 R CB 1.991 31.452 30.300 -1.397 0.000 1.187 116 R HN 0.701 nan 8.270 nan 0.000 0.464 117 R N 1.475 121.614 120.500 -0.603 0.000 2.686 117 R HA 0.411 4.751 4.340 -0.001 0.000 0.286 117 R C -1.207 175.105 176.300 0.019 0.000 0.969 117 R CA -0.790 55.172 56.100 -0.230 0.000 0.898 117 R CB 2.165 32.385 30.300 -0.135 0.000 1.183 117 R HN 0.326 nan 8.270 nan 0.000 0.456 118 K N 1.900 122.449 120.400 0.249 0.000 2.443 118 K HA 0.373 4.692 4.320 -0.001 0.000 0.252 118 K C -1.235 175.434 176.600 0.115 0.000 0.933 118 K CA -0.767 55.648 56.287 0.214 0.000 0.792 118 K CB 1.378 34.051 32.500 0.287 0.000 1.185 118 K HN 0.548 nan 8.250 nan 0.000 0.425 119 N N 4.201 122.936 118.700 0.058 0.000 2.421 119 N HA 0.326 5.066 4.740 -0.001 0.000 0.285 119 N C -0.853 174.657 175.510 0.001 0.000 1.027 119 N CA -0.376 52.688 53.050 0.024 0.000 0.918 119 N CB 1.448 39.938 38.487 0.005 0.000 1.152 119 N HN 0.427 nan 8.380 nan 0.000 0.485 120 L N 3.764 124.976 121.223 -0.019 0.000 2.301 120 L HA 0.371 4.711 4.340 -0.001 0.000 0.278 120 L C -2.230 174.585 176.870 -0.093 0.000 1.022 120 L CA -1.871 52.934 54.840 -0.058 0.000 0.854 120 L CB 1.539 43.556 42.059 -0.069 0.000 1.226 120 L HN 0.154 nan 8.230 nan 0.000 0.429 121 P HA 0.028 nan 4.420 nan 0.000 0.264 121 P C -0.388 176.780 177.300 -0.221 0.000 1.193 121 P CA 0.028 63.055 63.100 -0.122 0.000 0.763 121 P CB 0.404 32.047 31.700 -0.094 0.000 0.810 122 I N 3.224 123.634 120.570 -0.266 0.000 2.441 122 I HA 0.223 4.392 4.170 -0.001 0.000 0.287 122 I C 0.941 176.780 176.117 -0.463 0.000 1.049 122 I CA 0.122 61.113 61.300 -0.514 0.000 1.381 122 I CB -0.030 37.664 38.000 -0.511 0.000 1.409 122 I HN 0.362 nan 8.210 nan 0.000 0.523 123 E N 5.076 124.931 120.200 -0.575 0.000 2.199 123 E HA 0.412 4.762 4.350 -0.001 0.000 0.269 123 E C -1.641 174.718 176.600 -0.403 0.000 0.899 123 E CA -0.641 55.561 56.400 -0.329 0.000 0.772 123 E CB 1.959 31.537 29.700 -0.205 0.000 1.155 123 E HN 0.335 nan 8.360 nan 0.000 0.408 124 Y N 2.119 122.422 120.300 0.004 0.000 2.402 124 Y HA 0.224 4.773 4.550 -0.001 0.000 0.332 124 Y C 0.053 176.065 175.900 0.187 0.000 0.960 124 Y CA -0.911 57.279 58.100 0.149 0.000 1.228 124 Y CB 0.890 39.438 38.460 0.147 0.000 1.120 124 Y HN 0.393 nan 8.280 nan 0.000 0.491 125 N N 4.287 123.174 118.700 0.312 0.000 2.406 125 N HA 0.327 5.066 4.740 -0.001 0.000 0.251 125 N C -0.979 174.674 175.510 0.239 0.000 1.069 125 N CA -0.044 53.129 53.050 0.204 0.000 0.947 125 N CB 0.448 39.005 38.487 0.116 0.000 1.111 125 N HN 0.585 nan 8.380 nan 0.000 0.497 126 L N 0.000 121.341 121.223 0.198 0.000 2.949 126 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 126 L CA 0.000 54.942 54.840 0.170 0.000 0.813 126 L CB 0.000 42.158 42.059 0.166 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502