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 2w2b_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKTFKTLDDF LGTHFIYTFD NGWEYEWYAK NDHTVDYRIH GGMVAGRWVT DATA SEQUENCE DQKADIVMLT EGIYKISWTE PTGTDVALDF MPNEKKLHGT IFFPKWVEEH DATA SEQUENCE PEITVTYQNE HIDLMEQSRE KYATYPKLVV PEFANITYMG DAGQNNEDVI DATA SEQUENCE SEAPYKEMPN DIRNGKYFDQ NYHRLNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.015 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.904 68.868 0.060 0.000 0.612 3 K N 0.613 120.999 120.400 -0.022 0.000 2.295 3 K HA 0.494 4.621 4.320 -0.321 0.000 0.270 3 K C -0.699 175.868 176.600 -0.054 0.000 1.011 3 K CA -0.111 56.118 56.287 -0.096 0.000 0.953 3 K CB 0.398 32.759 32.500 -0.232 0.000 0.956 3 K HN 0.524 nan 8.250 nan 0.000 0.477 4 T N 3.901 118.427 114.554 -0.048 0.000 2.767 4 T HA 0.300 4.457 4.350 -0.321 0.000 0.284 4 T C -0.708 174.007 174.700 0.026 0.000 0.973 4 T CA -0.458 61.684 62.100 0.069 0.000 0.996 4 T CB 0.084 68.997 68.868 0.075 0.000 0.927 4 T HN 0.349 nan 8.240 nan 0.000 0.456 5 F N 2.778 122.821 119.950 0.155 0.000 2.424 5 F HA 0.372 4.706 4.527 -0.321 0.000 0.356 5 F C 1.514 177.447 175.800 0.222 0.000 1.110 5 F CA -0.249 57.890 58.000 0.233 0.000 1.161 5 F CB 1.024 40.247 39.000 0.372 0.000 1.115 5 F HN 0.524 nan 8.300 nan 0.000 0.507 6 K N 0.241 120.844 120.400 0.339 0.000 2.504 6 K HA 0.112 4.240 4.320 -0.321 0.000 0.203 6 K C 0.454 177.201 176.600 0.245 0.000 1.350 6 K CA 0.346 56.769 56.287 0.227 0.000 0.953 6 K CB 0.867 33.443 32.500 0.127 0.000 1.243 6 K HN 0.673 nan 8.250 nan 0.000 0.534 7 T N -1.438 113.296 114.554 0.300 0.000 2.940 7 T HA 0.249 4.407 4.350 -0.321 0.000 0.288 7 T C 0.861 175.823 174.700 0.436 0.000 1.045 7 T CA -0.816 61.453 62.100 0.282 0.000 1.018 7 T CB 1.623 70.593 68.868 0.170 0.000 1.151 7 T HN -0.074 nan 8.240 nan 0.000 0.529 8 L N 0.760 122.206 121.223 0.371 0.000 2.083 8 L HA 0.043 4.190 4.340 -0.321 0.000 0.209 8 L C 2.094 179.101 176.870 0.228 0.000 1.083 8 L CA 2.217 57.272 54.840 0.359 0.000 0.752 8 L CB -1.095 41.127 42.059 0.272 0.000 0.899 8 L HN 0.960 nan 8.230 nan 0.000 0.433 9 D N -0.965 119.535 120.400 0.166 0.000 2.178 9 D HA -0.218 4.230 4.640 -0.321 0.000 0.201 9 D C 1.658 178.005 176.300 0.077 0.000 0.980 9 D CA 1.284 55.342 54.000 0.096 0.000 0.842 9 D CB -0.005 40.834 40.800 0.065 0.000 0.948 9 D HN 0.413 nan 8.370 nan 0.000 0.472 10 D N -0.805 119.668 120.400 0.121 0.000 2.144 10 D HA -0.163 4.285 4.640 -0.321 0.000 0.199 10 D C 1.623 178.042 176.300 0.199 0.000 0.984 10 D CA 0.608 54.653 54.000 0.076 0.000 0.834 10 D CB -0.318 40.548 40.800 0.109 0.000 0.955 10 D HN 0.318 nan 8.370 nan 0.000 0.465 11 F N 1.175 121.138 119.950 0.022 0.000 2.179 11 F HA 0.108 4.442 4.527 -0.321 0.000 0.292 11 F C 0.782 176.552 175.800 -0.050 0.000 1.089 11 F CA 0.223 58.148 58.000 -0.124 0.000 1.295 11 F CB -0.163 38.211 39.000 -1.043 0.000 1.041 11 F HN -0.230 nan 8.300 nan 0.000 0.487 12 L N 0.813 121.982 121.223 -0.091 0.000 2.514 12 L HA 0.188 4.335 4.340 -0.321 0.000 0.280 12 L C 1.508 178.251 176.870 -0.212 0.000 1.223 12 L CA 0.721 55.445 54.840 -0.192 0.000 0.864 12 L CB -0.387 41.640 42.059 -0.054 0.000 1.118 12 L HN 0.575 nan 8.230 nan 0.000 0.494 13 G N 1.659 110.296 108.800 -0.273 0.000 2.176 13 G HA2 -0.250 3.517 3.960 -0.321 0.000 0.253 13 G HA3 -0.250 3.517 3.960 -0.321 0.000 0.253 13 G C 0.324 175.163 174.900 -0.101 0.000 0.979 13 G CA 0.158 45.178 45.100 -0.135 0.000 0.641 13 G HN 0.580 nan 8.290 nan 0.000 0.530 14 T N 0.786 115.197 114.554 -0.239 0.000 2.856 14 T HA 0.497 4.655 4.350 -0.321 0.000 0.292 14 T C -0.158 174.434 174.700 -0.179 0.000 0.980 14 T CA -0.012 61.890 62.100 -0.329 0.000 1.091 14 T CB 1.359 69.930 68.868 -0.496 0.000 0.936 14 T HN 0.399 nan 8.240 nan 0.000 0.503 15 H N 2.798 121.666 119.070 -0.338 0.000 2.511 15 H HA 0.466 4.831 4.556 -0.318 0.000 0.328 15 H C -1.364 173.957 175.328 -0.012 0.000 1.044 15 H CA -0.926 55.114 56.048 -0.014 0.000 1.212 15 H CB 0.406 30.140 29.762 -0.048 0.000 1.428 15 H HN 0.438 nan 8.280 nan 0.000 0.483 16 F N 5.080 125.299 119.950 0.448 0.000 2.508 16 F HA 0.449 4.781 4.527 -0.324 0.000 0.325 16 F C -0.108 175.977 175.800 0.475 0.000 1.090 16 F CA -0.787 57.499 58.000 0.478 0.000 0.945 16 F CB 1.682 41.125 39.000 0.739 0.000 1.156 16 F HN 0.355 nan 8.300 nan 0.000 0.463 17 I N 3.131 124.060 120.570 0.597 0.000 2.509 17 I HA 0.456 4.434 4.170 -0.321 0.000 0.293 17 I C -1.320 175.043 176.117 0.411 0.000 1.020 17 I CA -1.045 60.469 61.300 0.356 0.000 1.088 17 I CB 1.893 39.977 38.000 0.141 0.000 1.267 17 I HN 0.560 nan 8.210 nan 0.000 0.430 18 Y N 1.582 122.012 120.300 0.217 0.000 2.562 18 Y HA 0.763 5.119 4.550 -0.323 0.000 0.345 18 Y C -0.873 174.983 175.900 -0.074 0.000 1.045 18 Y CA -1.080 57.039 58.100 0.031 0.000 1.028 18 Y CB 1.454 39.856 38.460 -0.096 0.000 1.297 18 Y HN 0.308 nan 8.280 nan 0.000 0.463 19 T N 2.978 117.516 114.554 -0.025 0.000 2.812 19 T HA 0.527 4.685 4.350 -0.321 0.000 0.282 19 T C -0.810 173.771 174.700 -0.198 0.000 0.990 19 T CA -0.548 61.517 62.100 -0.058 0.000 0.960 19 T CB 0.576 69.459 68.868 0.026 0.000 0.948 19 T HN 0.471 nan 8.240 nan 0.000 0.438 20 F N 1.111 121.044 119.950 -0.028 0.000 2.375 20 F HA 0.263 4.596 4.527 -0.323 0.000 0.313 20 F C 1.757 177.486 175.800 -0.118 0.000 1.176 20 F CA -0.631 57.301 58.000 -0.113 0.000 1.142 20 F CB 0.514 39.366 39.000 -0.246 0.000 1.275 20 F HN 0.488 nan 8.300 nan 0.000 0.544 21 D N 0.202 120.642 120.400 0.066 0.000 2.221 21 D HA -0.166 4.281 4.640 -0.321 0.000 0.204 21 D C 1.605 177.860 176.300 -0.075 0.000 0.982 21 D CA 1.270 55.259 54.000 -0.018 0.000 0.857 21 D CB -0.447 40.336 40.800 -0.029 0.000 0.934 21 D HN 0.459 nan 8.370 nan 0.000 0.475 22 N N -0.365 118.225 118.700 -0.184 0.000 2.521 22 N HA 0.018 4.565 4.740 -0.321 0.000 0.188 22 N C 1.398 176.829 175.510 -0.133 0.000 1.146 22 N CA 1.060 53.933 53.050 -0.295 0.000 0.893 22 N CB 0.023 38.069 38.487 -0.735 0.000 0.975 22 N HN 0.171 nan 8.380 nan 0.000 0.451 23 G N -1.793 107.010 108.800 0.006 0.000 2.195 23 G HA2 -0.233 3.534 3.960 -0.321 0.000 0.246 23 G HA3 -0.233 3.534 3.960 -0.321 0.000 0.246 23 G C -0.548 174.546 174.900 0.323 0.000 0.984 23 G CA -0.072 45.115 45.100 0.145 0.000 0.633 23 G HN 0.232 nan 8.290 nan 0.000 0.525 24 W N 1.508 122.879 121.300 0.119 0.000 2.210 24 W HA 0.611 5.080 4.660 -0.319 0.000 0.330 24 W C 0.650 177.289 176.519 0.200 0.000 1.334 24 W CA -0.938 56.506 57.345 0.165 0.000 1.227 24 W CB 0.234 29.770 29.460 0.127 0.000 1.178 24 W HN 0.290 nan 8.180 nan 0.000 0.560 25 E N 2.230 122.712 120.200 0.471 0.000 2.145 25 E HA 0.285 4.443 4.350 -0.321 0.000 0.270 25 E C -1.343 175.605 176.600 0.580 0.000 0.906 25 E CA -0.493 56.112 56.400 0.343 0.000 0.761 25 E CB 0.749 30.559 29.700 0.184 0.000 1.116 25 E HN 0.188 nan 8.360 nan 0.000 0.408 26 Y N 1.593 121.903 120.300 0.017 0.000 2.549 26 Y HA 0.451 4.813 4.550 -0.312 0.000 0.339 26 Y C -0.118 175.626 175.900 -0.259 0.000 1.053 26 Y CA -1.427 56.634 58.100 -0.065 0.000 1.105 26 Y CB 1.884 40.294 38.460 -0.083 0.000 1.258 26 Y HN 0.526 nan 8.280 nan 0.000 0.478 27 E N 1.467 121.822 120.200 0.258 0.000 2.292 27 E HA 0.431 4.589 4.350 -0.321 0.000 0.272 27 E C -2.195 174.839 176.600 0.722 0.000 0.881 27 E CA -0.591 56.069 56.400 0.433 0.000 0.754 27 E CB 2.112 32.109 29.700 0.495 0.000 1.201 27 E HN 0.660 nan 8.360 nan 0.000 0.425 28 W N 5.194 126.901 121.300 0.678 0.000 3.372 28 W HA 0.466 4.937 4.660 -0.315 0.000 0.315 28 W C -2.365 174.599 176.519 0.743 0.000 1.223 28 W CA -0.624 57.157 57.345 0.727 0.000 1.202 28 W CB 1.410 31.387 29.460 0.862 0.000 1.367 28 W HN 0.508 nan 8.180 nan 0.000 0.531 29 Y N 4.662 124.798 120.300 -0.274 0.000 2.354 29 Y HA 0.691 5.044 4.550 -0.327 0.000 0.330 29 Y C -0.715 174.584 175.900 -1.003 0.000 1.011 29 Y CA -1.475 56.395 58.100 -0.382 0.000 1.099 29 Y CB 1.605 39.947 38.460 -0.197 0.000 1.179 29 Y HN 0.633 nan 8.280 nan 0.000 0.442 30 A N 6.962 129.107 122.820 -1.126 0.000 2.805 30 A HA 0.240 4.368 4.320 -0.321 0.000 0.301 30 A C 1.272 178.174 177.584 -1.138 0.000 1.557 30 A CA -0.176 51.227 52.037 -1.056 0.000 1.254 30 A CB -0.362 18.229 19.000 -0.682 0.000 1.114 30 A HN 0.970 nan 8.150 nan 0.000 0.553 31 K N 1.673 121.292 120.400 -1.301 0.000 2.057 31 K HA -0.137 3.991 4.320 -0.321 0.000 0.206 31 K C 0.667 176.922 176.600 -0.575 0.000 1.050 31 K CA 1.876 57.442 56.287 -1.202 0.000 0.935 31 K CB -0.033 31.994 32.500 -0.788 0.000 0.715 31 K HN 0.924 nan 8.250 nan 0.000 0.439 32 N N -1.644 116.779 118.700 -0.461 0.000 3.364 32 N HA -0.022 4.526 4.740 -0.321 0.000 0.294 32 N C -0.577 174.813 175.510 -0.200 0.000 1.562 32 N CA -0.226 52.649 53.050 -0.292 0.000 0.862 32 N CB 0.175 38.495 38.487 -0.278 0.000 1.691 32 N HN -0.079 nan 8.380 nan 0.000 0.572 33 D N -1.600 118.772 120.400 -0.046 0.000 2.392 33 D HA -0.163 4.285 4.640 -0.321 0.000 0.228 33 D C 0.321 176.722 176.300 0.169 0.000 1.003 33 D CA 1.250 55.309 54.000 0.098 0.000 0.917 33 D CB -0.534 40.358 40.800 0.154 0.000 0.890 33 D HN 0.761 nan 8.370 nan 0.000 0.532 34 H N -2.778 116.302 119.070 0.017 0.000 3.297 34 H HA 0.314 4.676 4.556 -0.323 0.000 0.254 34 H C -0.829 174.496 175.328 -0.005 0.000 1.192 34 H CA -0.460 55.608 56.048 0.034 0.000 1.058 34 H CB -0.234 29.548 29.762 0.033 0.000 1.777 34 H HN -0.126 nan 8.280 nan 0.000 0.696 35 T N 2.105 116.474 114.554 -0.308 0.000 2.971 35 T HA 0.479 4.637 4.350 -0.321 0.000 0.304 35 T C -0.391 174.082 174.700 -0.378 0.000 1.038 35 T CA -0.540 61.365 62.100 -0.325 0.000 1.007 35 T CB 2.588 71.201 68.868 -0.425 0.000 1.055 35 T HN 0.324 nan 8.240 nan 0.000 0.451 36 V N -0.456 119.229 119.914 -0.382 0.000 2.823 36 V HA 0.905 4.832 4.120 -0.321 0.000 0.312 36 V C -1.534 174.307 176.094 -0.421 0.000 1.072 36 V CA -0.908 61.056 62.300 -0.560 0.000 0.937 36 V CB 2.331 33.808 31.823 -0.577 0.000 1.013 36 V HN 0.722 nan 8.190 nan 0.000 0.430 37 D N 2.616 122.786 120.400 -0.383 0.000 2.342 37 D HA 0.724 5.172 4.640 -0.321 0.000 0.243 37 D C -0.977 175.360 176.300 0.062 0.000 1.019 37 D CA 0.210 54.149 54.000 -0.102 0.000 0.864 37 D CB 2.062 42.909 40.800 0.079 0.000 1.315 37 D HN 0.926 nan 8.370 nan 0.000 0.468 38 Y N -1.335 119.036 120.300 0.119 0.000 2.625 38 Y HA 0.734 5.111 4.550 -0.288 0.000 0.338 38 Y C -1.311 174.754 175.900 0.276 0.000 1.123 38 Y CA -1.303 56.960 58.100 0.270 0.000 1.046 38 Y CB 1.864 40.586 38.460 0.437 0.000 1.299 38 Y HN 0.309 nan 8.280 nan 0.000 0.464 39 R N 2.660 123.457 120.500 0.495 0.000 2.535 39 R HA 0.567 4.715 4.340 -0.321 0.000 0.274 39 R C -2.338 173.977 176.300 0.024 0.000 1.090 39 R CA -0.605 55.618 56.100 0.204 0.000 0.930 39 R CB 1.485 31.819 30.300 0.056 0.000 1.223 39 R HN 0.773 nan 8.270 nan 0.000 0.441 40 I N 5.101 125.605 120.570 -0.111 0.000 2.362 40 I HA 0.255 4.232 4.170 -0.321 0.000 0.289 40 I C 0.708 176.656 176.117 -0.281 0.000 0.994 40 I CA -0.470 60.703 61.300 -0.211 0.000 1.158 40 I CB 1.465 39.326 38.000 -0.231 0.000 1.315 40 I HN 0.815 nan 8.210 nan 0.000 0.451 41 H N 3.778 122.882 119.070 0.057 0.000 2.639 41 H HA 0.310 4.676 4.556 -0.316 0.000 0.267 41 H C 0.952 176.292 175.328 0.021 0.000 0.958 41 H CA 0.244 56.308 56.048 0.026 0.000 1.221 41 H CB 1.861 31.637 29.762 0.022 0.000 1.446 41 H HN 0.682 nan 8.280 nan 0.000 0.512 42 G N -0.983 107.909 108.800 0.154 0.000 2.672 42 G HA2 0.488 4.256 3.960 -0.321 0.000 0.292 42 G HA3 0.488 4.256 3.960 -0.321 0.000 0.292 42 G C -0.095 174.548 174.900 -0.428 0.000 1.375 42 G CA -0.093 44.988 45.100 -0.032 0.000 0.890 42 G HN 0.460 nan 8.290 nan 0.000 0.476 43 G N -0.210 108.039 108.800 -0.919 0.000 2.584 43 G HA2 -0.165 3.602 3.960 -0.321 0.000 0.229 43 G HA3 -0.165 3.602 3.960 -0.321 0.000 0.229 43 G C 1.305 175.591 174.900 -1.023 0.000 1.320 43 G CA 0.514 44.468 45.100 -1.910 0.000 0.891 43 G HN 1.042 nan 8.290 nan 0.000 0.573 44 M N -0.712 118.217 119.600 -1.118 0.000 2.345 44 M HA -0.285 4.003 4.480 -0.321 0.000 0.253 44 M C 2.168 178.284 176.300 -0.307 0.000 1.068 44 M CA 3.545 58.559 55.300 -0.476 0.000 1.069 44 M CB -0.560 31.840 32.600 -0.333 0.000 1.292 44 M HN 1.377 nan 8.290 nan 0.000 0.430 45 V N -3.458 116.296 119.914 -0.265 0.000 2.915 45 V HA 0.576 4.504 4.120 -0.321 0.000 0.364 45 V C 0.268 176.292 176.094 -0.115 0.000 1.354 45 V CA -0.498 61.720 62.300 -0.136 0.000 1.213 45 V CB -0.848 30.945 31.823 -0.051 0.000 1.268 45 V HN 0.294 nan 8.190 nan 0.000 0.557 46 A N 0.858 123.579 122.820 -0.165 0.000 2.566 46 A HA 0.495 4.622 4.320 -0.321 0.000 0.245 46 A C 1.668 179.218 177.584 -0.056 0.000 1.056 46 A CA 1.245 53.213 52.037 -0.115 0.000 0.757 46 A CB -0.638 18.288 19.000 -0.124 0.000 0.979 46 A HN 2.145 nan 8.150 nan 0.000 0.508 47 G N 1.679 110.455 108.800 -0.040 0.000 2.307 47 G HA2 -0.220 3.548 3.960 -0.321 0.000 0.210 47 G HA3 -0.220 3.548 3.960 -0.321 0.000 0.210 47 G C 0.556 175.540 174.900 0.140 0.000 1.005 47 G CA 0.250 45.365 45.100 0.026 0.000 0.634 47 G HN 1.079 nan 8.290 nan 0.000 0.496 48 R N 1.102 121.670 120.500 0.113 0.000 2.537 48 R HA 0.431 4.579 4.340 -0.321 0.000 0.280 48 R C 0.182 176.646 176.300 0.273 0.000 1.058 48 R CA 0.253 56.458 56.100 0.175 0.000 1.057 48 R CB 0.101 30.480 30.300 0.131 0.000 0.973 48 R HN 0.646 nan 8.270 nan 0.000 0.438 49 W N 2.574 123.864 121.300 -0.016 0.000 3.167 49 W HA 0.574 5.107 4.660 -0.212 0.000 0.324 49 W C -2.290 174.201 176.519 -0.047 0.000 1.230 49 W CA -0.999 56.297 57.345 -0.082 0.000 1.184 49 W CB 0.511 29.931 29.460 -0.066 0.000 1.414 49 W HN 0.244 nan 8.180 nan 0.000 0.551 50 V N 2.284 122.079 119.914 -0.197 0.000 2.777 50 V HA 0.568 4.496 4.120 -0.321 0.000 0.306 50 V C -0.133 175.876 176.094 -0.141 0.000 1.112 50 V CA -0.532 61.563 62.300 -0.342 0.000 0.917 50 V CB 1.920 33.321 31.823 -0.705 0.000 1.018 50 V HN 0.718 nan 8.190 nan 0.000 0.426 51 T N -0.768 113.750 114.554 -0.059 0.000 2.908 51 T HA 0.650 4.808 4.350 -0.321 0.000 0.290 51 T C -0.328 174.321 174.700 -0.084 0.000 1.034 51 T CA -0.421 61.676 62.100 -0.004 0.000 1.010 51 T CB 1.782 70.733 68.868 0.138 0.000 1.068 51 T HN 0.663 nan 8.240 nan 0.000 0.481 52 D N -0.392 119.952 120.400 -0.093 0.000 2.870 52 D HA -0.140 4.308 4.640 -0.321 0.000 0.228 52 D C 0.029 176.257 176.300 -0.120 0.000 1.147 52 D CA 1.066 55.003 54.000 -0.104 0.000 0.757 52 D CB -0.957 39.805 40.800 -0.064 0.000 1.091 52 D HN 0.830 nan 8.370 nan 0.000 0.429 53 Q N 1.050 120.745 119.800 -0.174 0.000 2.286 53 Q HA 0.147 4.294 4.340 -0.321 0.000 0.267 53 Q C -0.218 175.689 176.000 -0.155 0.000 1.028 53 Q CA 0.038 55.729 55.803 -0.187 0.000 0.901 53 Q CB 0.660 29.195 28.738 -0.340 0.000 1.183 53 Q HN -0.145 nan 8.270 nan 0.000 0.392 54 K N 2.595 122.974 120.400 -0.035 0.000 2.298 54 K HA 0.646 4.774 4.320 -0.321 0.000 0.280 54 K C -0.881 175.789 176.600 0.117 0.000 1.032 54 K CA -0.012 56.306 56.287 0.051 0.000 0.958 54 K CB 1.167 33.730 32.500 0.104 0.000 0.978 54 K HN 0.717 nan 8.250 nan 0.000 0.472 55 A N 1.999 124.917 122.820 0.164 0.000 2.572 55 A HA 0.325 4.453 4.320 -0.321 0.000 0.295 55 A C -1.388 176.360 177.584 0.273 0.000 1.072 55 A CA -0.838 51.371 52.037 0.287 0.000 0.691 55 A CB 1.284 20.488 19.000 0.341 0.000 1.291 55 A HN 0.640 nan 8.150 nan 0.000 0.404 56 D N 0.649 121.223 120.400 0.290 0.000 2.277 56 D HA 0.566 5.014 4.640 -0.321 0.000 0.249 56 D C -0.687 175.775 176.300 0.271 0.000 1.134 56 D CA 0.218 54.360 54.000 0.236 0.000 0.863 56 D CB 0.374 41.285 40.800 0.185 0.000 1.143 56 D HN 0.373 nan 8.370 nan 0.000 0.458 57 I N 4.940 125.660 120.570 0.250 0.000 2.439 57 I HA 0.337 4.314 4.170 -0.321 0.000 0.285 57 I C -0.528 175.721 176.117 0.221 0.000 1.021 57 I CA -1.074 60.394 61.300 0.280 0.000 1.091 57 I CB 1.587 39.787 38.000 0.334 0.000 1.242 57 I HN 0.222 nan 8.210 nan 0.000 0.439 58 V N 3.109 123.138 119.914 0.191 0.000 3.040 58 V HA 0.612 4.539 4.120 -0.321 0.000 0.312 58 V C -0.514 175.668 176.094 0.147 0.000 1.115 58 V CA -0.982 61.408 62.300 0.149 0.000 0.998 58 V CB 2.168 34.048 31.823 0.094 0.000 1.042 58 V HN 0.810 nan 8.190 nan 0.000 0.433 59 M N 2.802 122.481 119.600 0.131 0.000 2.108 59 M HA 0.449 4.737 4.480 -0.321 0.000 0.354 59 M C 0.161 176.418 176.300 -0.071 0.000 1.229 59 M CA -0.404 54.900 55.300 0.007 0.000 1.081 59 M CB 1.150 33.785 32.600 0.058 0.000 1.606 59 M HN 0.848 nan 8.290 nan 0.000 0.467 60 L N 2.577 123.709 121.223 -0.152 0.000 2.072 60 L HA 0.056 4.204 4.340 -0.321 0.000 0.205 60 L C 1.162 177.965 176.870 -0.111 0.000 1.079 60 L CA 0.844 55.617 54.840 -0.113 0.000 0.752 60 L CB -0.245 41.737 42.059 -0.128 0.000 0.906 60 L HN 0.779 nan 8.230 nan 0.000 0.436 61 T N -2.072 112.381 114.554 -0.167 0.000 2.733 61 T HA 0.055 4.213 4.350 -0.321 0.000 0.312 61 T C -1.462 173.132 174.700 -0.177 0.000 1.590 61 T CA -0.748 61.275 62.100 -0.127 0.000 1.005 61 T CB 1.355 70.165 68.868 -0.096 0.000 1.528 61 T HN 0.158 nan 8.240 nan 0.000 0.496 62 E N 0.577 120.716 120.200 -0.101 0.000 2.868 62 E HA 0.242 4.400 4.350 -0.321 0.000 0.246 62 E C 1.174 177.700 176.600 -0.124 0.000 0.962 62 E CA 1.560 57.917 56.400 -0.072 0.000 0.955 62 E CB -0.593 29.101 29.700 -0.011 0.000 0.903 62 E HN 1.137 nan 8.360 nan 0.000 0.524 63 G N 4.404 113.101 108.800 -0.172 0.000 2.148 63 G HA2 -0.211 3.557 3.960 -0.321 0.000 0.254 63 G HA3 -0.211 3.557 3.960 -0.321 0.000 0.254 63 G C 0.029 174.646 174.900 -0.471 0.000 0.981 63 G CA 0.261 45.288 45.100 -0.122 0.000 0.670 63 G HN 0.489 nan 8.290 nan 0.000 0.528 64 I N 0.070 120.129 120.570 -0.852 0.000 2.466 64 I HA 0.547 4.524 4.170 -0.321 0.000 0.289 64 I C -0.598 174.963 176.117 -0.925 0.000 1.026 64 I CA -1.527 59.376 61.300 -0.662 0.000 1.078 64 I CB 1.314 39.124 38.000 -0.316 0.000 1.249 64 I HN 0.062 nan 8.210 nan 0.000 0.429 65 Y N 4.047 124.180 120.300 -0.279 0.000 2.425 65 Y HA 0.535 4.893 4.550 -0.320 0.000 0.344 65 Y C 0.098 175.861 175.900 -0.229 0.000 0.969 65 Y CA -0.847 57.014 58.100 -0.398 0.000 1.052 65 Y CB 2.385 40.175 38.460 -1.115 0.000 1.215 65 Y HN 0.421 nan 8.280 nan 0.000 0.451 66 K N 3.357 123.768 120.400 0.019 0.000 2.345 66 K HA 0.748 4.875 4.320 -0.321 0.000 0.255 66 K C -1.919 174.775 176.600 0.158 0.000 0.934 66 K CA -0.608 55.710 56.287 0.051 0.000 0.801 66 K CB 1.035 33.542 32.500 0.011 0.000 1.137 66 K HN 0.692 nan 8.250 nan 0.000 0.424 67 I N 2.280 122.976 120.570 0.211 0.000 2.436 67 I HA 0.264 4.242 4.170 -0.321 0.000 0.289 67 I C -0.818 175.487 176.117 0.313 0.000 1.010 67 I CA -0.293 61.233 61.300 0.376 0.000 1.098 67 I CB 2.242 40.623 38.000 0.635 0.000 1.266 67 I HN 0.432 nan 8.210 nan 0.000 0.434 68 S N 5.195 121.097 115.700 0.337 0.000 2.502 68 S HA 0.777 5.055 4.470 -0.321 0.000 0.304 68 S C -1.402 173.443 174.600 0.409 0.000 1.097 68 S CA -0.688 57.649 58.200 0.227 0.000 1.045 68 S CB 1.167 64.450 63.200 0.138 0.000 1.019 68 S HN 0.659 nan 8.310 nan 0.000 0.481 69 W N 0.681 122.069 121.300 0.146 0.000 3.074 69 W HA 0.764 5.243 4.660 -0.302 0.000 0.332 69 W C -1.358 175.234 176.519 0.121 0.000 1.253 69 W CA -0.701 56.732 57.345 0.147 0.000 1.180 69 W CB 0.791 30.370 29.460 0.199 0.000 1.445 69 W HN 0.506 nan 8.180 nan 0.000 0.573 70 T N 1.306 116.095 114.554 0.391 0.000 2.893 70 T HA 0.484 4.641 4.350 -0.321 0.000 0.291 70 T C -1.065 173.864 174.700 0.381 0.000 1.028 70 T CA -0.435 61.818 62.100 0.255 0.000 0.995 70 T CB 1.387 70.338 68.868 0.138 0.000 1.051 70 T HN 0.570 nan 8.240 nan 0.000 0.470 71 E N 3.200 123.590 120.200 0.317 0.000 2.222 71 E HA 0.299 4.456 4.350 -0.321 0.000 0.267 71 E C -1.792 174.948 176.600 0.234 0.000 0.963 71 E CA -2.262 54.336 56.400 0.330 0.000 0.837 71 E CB 1.538 31.460 29.700 0.370 0.000 1.183 71 E HN 0.334 nan 8.360 nan 0.000 0.403 72 P HA -0.169 nan 4.420 nan 0.000 0.221 72 P C 1.188 178.630 177.300 0.238 0.000 1.145 72 P CA 1.440 64.642 63.100 0.170 0.000 0.795 72 P CB 0.016 31.790 31.700 0.122 0.000 0.775 73 T N -5.899 108.838 114.554 0.305 0.000 3.067 73 T HA 0.249 4.407 4.350 -0.321 0.000 0.261 73 T C 1.659 176.631 174.700 0.453 0.000 1.110 73 T CA 0.822 63.211 62.100 0.480 0.000 1.113 73 T CB -0.603 68.470 68.868 0.341 0.000 0.917 73 T HN 0.228 nan 8.240 nan 0.000 0.499 74 G N 0.661 109.630 108.800 0.282 0.000 2.213 74 G HA2 -0.222 3.545 3.960 -0.321 0.000 0.226 74 G HA3 -0.222 3.545 3.960 -0.321 0.000 0.226 74 G C 0.256 175.234 174.900 0.129 0.000 0.992 74 G CA -0.038 45.189 45.100 0.212 0.000 0.632 74 G HN 0.689 nan 8.290 nan 0.000 0.511 75 T N 2.565 117.187 114.554 0.114 0.000 2.928 75 T HA 0.429 4.587 4.350 -0.321 0.000 0.305 75 T C -0.248 174.443 174.700 -0.015 0.000 1.035 75 T CA 0.532 62.640 62.100 0.013 0.000 1.145 75 T CB 1.022 69.877 68.868 -0.022 0.000 0.963 75 T HN 0.266 nan 8.240 nan 0.000 0.545 76 D N 2.039 122.407 120.400 -0.054 0.000 2.185 76 D HA 0.547 4.995 4.640 -0.321 0.000 0.247 76 D C -0.564 175.651 176.300 -0.143 0.000 1.027 76 D CA -0.307 53.645 54.000 -0.081 0.000 0.861 76 D CB 1.864 42.601 40.800 -0.106 0.000 1.202 76 D HN 0.182 nan 8.370 nan 0.000 0.453 77 V N 0.614 120.282 119.914 -0.410 0.000 2.638 77 V HA 0.727 4.654 4.120 -0.321 0.000 0.306 77 V C -0.536 175.283 176.094 -0.458 0.000 1.052 77 V CA -0.905 61.005 62.300 -0.650 0.000 0.885 77 V CB 1.859 32.765 31.823 -1.528 0.000 0.999 77 V HN 0.704 nan 8.190 nan 0.000 0.424 78 A N 5.996 128.657 122.820 -0.266 0.000 2.340 78 A HA 0.853 4.981 4.320 -0.321 0.000 0.297 78 A C -1.050 176.418 177.584 -0.193 0.000 1.195 78 A CA -0.375 51.575 52.037 -0.145 0.000 0.769 78 A CB 0.668 19.668 19.000 0.000 0.000 1.163 78 A HN 0.765 nan 8.150 nan 0.000 0.472 79 L N 1.968 123.086 121.223 -0.174 0.000 2.329 79 L HA 0.519 4.667 4.340 -0.321 0.000 0.279 79 L C -1.120 175.628 176.870 -0.204 0.000 1.014 79 L CA -0.726 53.960 54.840 -0.257 0.000 0.814 79 L CB 2.099 43.986 42.059 -0.286 0.000 1.257 79 L HN 0.650 nan 8.230 nan 0.000 0.424 80 D N 2.488 122.690 120.400 -0.330 0.000 2.492 80 D HA 0.481 4.929 4.640 -0.321 0.000 0.248 80 D C -1.076 174.979 176.300 -0.408 0.000 1.101 80 D CA -0.080 53.772 54.000 -0.247 0.000 0.840 80 D CB 1.597 42.279 40.800 -0.197 0.000 1.209 80 D HN 0.078 nan 8.370 nan 0.000 0.524 81 F N 1.713 121.485 119.950 -0.297 0.000 2.420 81 F HA 0.460 4.792 4.527 -0.324 0.000 0.342 81 F C 0.178 175.866 175.800 -0.187 0.000 1.113 81 F CA -0.836 56.977 58.000 -0.311 0.000 1.059 81 F CB 1.366 40.157 39.000 -0.349 0.000 1.128 81 F HN 0.138 nan 8.300 nan 0.000 0.475 82 M N 5.995 125.593 119.600 -0.004 0.000 2.634 82 M HA 0.250 4.538 4.480 -0.321 0.000 0.211 82 M C -1.898 174.426 176.300 0.039 0.000 1.019 82 M CA -1.692 53.612 55.300 0.007 0.000 0.834 82 M CB 0.703 33.296 32.600 -0.012 0.000 1.376 82 M HN 0.144 nan 8.290 nan 0.000 0.465 83 P HA -0.094 nan 4.420 nan 0.000 0.221 83 P C 0.519 177.862 177.300 0.071 0.000 1.150 83 P CA 1.288 64.373 63.100 -0.025 0.000 0.800 83 P CB 0.193 31.550 31.700 -0.571 0.000 0.787 84 N N 0.402 119.185 118.700 0.139 0.000 2.453 84 N HA -0.117 4.431 4.740 -0.321 0.000 0.183 84 N C 1.050 176.631 175.510 0.118 0.000 1.041 84 N CA 1.015 54.181 53.050 0.193 0.000 0.900 84 N CB -0.214 38.387 38.487 0.191 0.000 0.961 84 N HN 0.410 nan 8.380 nan 0.000 0.443 85 E N 0.028 120.274 120.200 0.078 0.000 2.538 85 E HA 0.181 4.339 4.350 -0.321 0.000 0.207 85 E C -0.435 176.190 176.600 0.042 0.000 1.002 85 E CA -0.176 56.251 56.400 0.045 0.000 0.952 85 E CB 0.388 30.096 29.700 0.015 0.000 1.031 85 E HN 0.071 nan 8.360 nan 0.000 0.476 86 K N 1.252 121.695 120.400 0.072 0.000 3.077 86 K HA -0.196 3.932 4.320 -0.321 0.000 0.264 86 K C -0.555 176.066 176.600 0.036 0.000 1.008 86 K CA 0.680 57.018 56.287 0.085 0.000 0.740 86 K CB -0.912 31.641 32.500 0.089 0.000 1.273 86 K HN -0.019 nan 8.250 nan 0.000 0.477 87 K N 0.509 120.910 120.400 0.002 0.000 2.375 87 K HA 0.576 4.704 4.320 -0.321 0.000 0.249 87 K C -0.694 175.818 176.600 -0.147 0.000 0.942 87 K CA -0.822 55.439 56.287 -0.043 0.000 0.806 87 K CB 2.293 34.789 32.500 -0.006 0.000 1.227 87 K HN 0.193 nan 8.250 nan 0.000 0.430 88 L N 1.040 122.109 121.223 -0.257 0.000 2.422 88 L HA 0.473 4.620 4.340 -0.321 0.000 0.264 88 L C -1.269 175.374 176.870 -0.377 0.000 0.984 88 L CA -0.601 53.888 54.840 -0.585 0.000 0.819 88 L CB 2.069 43.463 42.059 -1.108 0.000 1.330 88 L HN 0.633 nan 8.230 nan 0.000 0.410 89 H N 3.053 121.790 119.070 -0.554 0.000 2.658 89 H HA 0.608 4.971 4.556 -0.321 0.000 0.337 89 H C -1.152 173.861 175.328 -0.524 0.000 1.009 89 H CA -0.228 55.455 56.048 -0.608 0.000 1.231 89 H CB 1.962 31.227 29.762 -0.827 0.000 1.508 89 H HN 0.846 nan 8.280 nan 0.000 0.517 90 G N 2.822 111.247 108.800 -0.626 0.000 2.461 90 G HA2 0.407 4.174 3.960 -0.321 0.000 0.323 90 G HA3 0.407 4.174 3.960 -0.321 0.000 0.323 90 G C -0.936 173.706 174.900 -0.431 0.000 1.229 90 G CA -0.499 44.365 45.100 -0.394 0.000 0.941 90 G HN 0.530 nan 8.290 nan 0.000 0.477 91 T N 2.471 116.828 114.554 -0.328 0.000 2.770 91 T HA 0.487 4.644 4.350 -0.321 0.000 0.283 91 T C -0.008 174.350 174.700 -0.570 0.000 0.988 91 T CA -0.069 61.754 62.100 -0.462 0.000 0.957 91 T CB 0.924 69.517 68.868 -0.458 0.000 0.930 91 T HN 0.340 nan 8.240 nan 0.000 0.443 92 I N 3.375 123.562 120.570 -0.639 0.000 2.378 92 I HA 0.425 4.403 4.170 -0.321 0.000 0.291 92 I C -0.904 174.759 176.117 -0.756 0.000 0.992 92 I CA -0.877 60.010 61.300 -0.688 0.000 1.154 92 I CB 1.277 38.804 38.000 -0.788 0.000 1.315 92 I HN 0.546 nan 8.210 nan 0.000 0.448 93 F N 6.138 125.824 119.950 -0.440 0.000 2.293 93 F HA 0.419 4.751 4.527 -0.324 0.000 0.370 93 F C -0.228 175.406 175.800 -0.276 0.000 1.090 93 F CA -0.529 57.316 58.000 -0.258 0.000 1.133 93 F CB 0.175 39.084 39.000 -0.152 0.000 1.360 93 F HN 0.191 nan 8.300 nan 0.000 0.489 94 F N 3.928 123.889 119.950 0.018 0.000 2.410 94 F HA 0.421 4.753 4.527 -0.325 0.000 0.348 94 F C -1.937 173.811 175.800 -0.086 0.000 1.106 94 F CA -2.755 55.204 58.000 -0.068 0.000 1.163 94 F CB 0.434 39.361 39.000 -0.121 0.000 1.129 94 F HN 0.239 nan 8.300 nan 0.000 0.516 95 P HA 0.011 nan 4.420 nan 0.000 0.269 95 P C 0.505 177.761 177.300 -0.074 0.000 1.215 95 P CA -0.258 62.819 63.100 -0.039 0.000 0.780 95 P CB 0.779 32.471 31.700 -0.013 0.000 0.898 96 K N 3.452 123.850 120.400 -0.004 0.000 2.089 96 K HA -0.175 3.952 4.320 -0.321 0.000 0.210 96 K C 1.666 178.269 176.600 0.005 0.000 1.048 96 K CA 2.024 58.322 56.287 0.018 0.000 0.926 96 K CB -1.093 31.451 32.500 0.074 0.000 0.714 96 K HN 0.672 nan 8.250 nan 0.000 0.448 97 W N -0.064 121.250 121.300 0.023 0.000 2.392 97 W HA -0.091 4.369 4.660 -0.334 0.000 0.279 97 W C 1.266 177.784 176.519 -0.001 0.000 1.225 97 W CA 0.867 58.234 57.345 0.037 0.000 1.233 97 W CB -0.810 28.779 29.460 0.216 0.000 1.122 97 W HN -0.097 nan 8.180 nan 0.000 0.561 98 V N 1.574 120.997 119.914 -0.818 0.000 2.453 98 V HA -0.262 3.666 4.120 -0.321 0.000 0.247 98 V C 2.629 178.432 176.094 -0.485 0.000 1.048 98 V CA 2.368 64.182 62.300 -0.810 0.000 1.049 98 V CB -0.900 30.462 31.823 -0.767 0.000 0.672 98 V HN 0.198 nan 8.190 nan 0.000 0.457 99 E N 0.331 120.293 120.200 -0.397 0.000 2.110 99 E HA -0.292 3.866 4.350 -0.321 0.000 0.193 99 E C 2.175 178.609 176.600 -0.277 0.000 0.988 99 E CA 1.607 57.806 56.400 -0.335 0.000 0.804 99 E CB 0.100 29.668 29.700 -0.219 0.000 0.745 99 E HN 0.647 nan 8.360 nan 0.000 0.458 100 E N -0.249 119.769 120.200 -0.304 0.000 2.072 100 E HA -0.104 4.053 4.350 -0.321 0.000 0.190 100 E C 0.241 176.502 176.600 -0.566 0.000 0.982 100 E CA 1.007 57.124 56.400 -0.470 0.000 0.803 100 E CB 0.236 29.548 29.700 -0.647 0.000 0.755 100 E HN 0.298 nan 8.360 nan 0.000 0.453 101 H N -0.782 118.239 119.070 -0.081 0.000 2.386 101 H HA 0.193 4.556 4.556 -0.322 0.000 0.232 101 H C -2.005 173.287 175.328 -0.060 0.000 1.416 101 H CA -1.539 54.476 56.048 -0.054 0.000 1.285 101 H CB 0.890 30.632 29.762 -0.033 0.000 1.625 101 H HN 0.240 nan 8.280 nan 0.000 0.521 102 P HA -0.181 nan 4.420 nan 0.000 0.220 102 P C 1.548 178.827 177.300 -0.035 0.000 1.148 102 P CA 1.078 64.102 63.100 -0.127 0.000 0.803 102 P CB 0.458 32.039 31.700 -0.198 0.000 0.782 103 E N 0.953 121.154 120.200 0.003 0.000 2.209 103 E HA -0.168 3.990 4.350 -0.321 0.000 0.196 103 E C 2.022 178.652 176.600 0.049 0.000 0.993 103 E CA 0.943 57.352 56.400 0.016 0.000 0.819 103 E CB -1.344 28.364 29.700 0.014 0.000 0.745 103 E HN 0.315 nan 8.360 nan 0.000 0.477 104 I N 2.225 122.862 120.570 0.112 0.000 2.335 104 I HA -0.216 3.762 4.170 -0.321 0.000 0.251 104 I C 2.585 178.795 176.117 0.154 0.000 1.129 104 I CA 1.878 63.276 61.300 0.164 0.000 1.402 104 I CB -0.543 37.663 38.000 0.345 0.000 1.069 104 I HN 0.259 nan 8.210 nan 0.000 0.424 105 T N -1.961 112.674 114.554 0.136 0.000 3.100 105 T HA 0.112 4.270 4.350 -0.321 0.000 0.253 105 T C 0.742 175.486 174.700 0.073 0.000 1.118 105 T CA -0.017 62.153 62.100 0.117 0.000 1.058 105 T CB -0.407 68.512 68.868 0.085 0.000 0.953 105 T HN 0.012 nan 8.240 nan 0.000 0.515 106 V N 2.410 122.352 119.914 0.046 0.000 2.326 106 V HA 0.538 4.466 4.120 -0.321 0.000 0.249 106 V C 0.375 176.498 176.094 0.048 0.000 1.114 106 V CA 0.013 62.340 62.300 0.045 0.000 1.028 106 V CB -0.653 31.182 31.823 0.020 0.000 1.170 106 V HN 0.662 nan 8.190 nan 0.000 0.494 107 T N 2.885 117.484 114.554 0.076 0.000 2.686 107 T HA 0.270 4.428 4.350 -0.321 0.000 0.308 107 T C -1.707 173.049 174.700 0.093 0.000 1.667 107 T CA -0.503 61.647 62.100 0.084 0.000 0.987 107 T CB 0.991 69.817 68.868 -0.069 0.000 1.652 107 T HN 0.308 nan 8.240 nan 0.000 0.496 108 Y N 2.943 123.180 120.300 -0.105 0.000 2.624 108 Y HA 0.301 4.775 4.550 -0.128 0.000 0.354 108 Y C 1.579 177.302 175.900 -0.296 0.000 1.051 108 Y CA -0.313 57.421 58.100 -0.610 0.000 1.377 108 Y CB 0.423 38.507 38.460 -0.627 0.000 1.168 108 Y HN 0.787 nan 8.280 nan 0.000 0.525 109 Q N 3.567 123.139 119.800 -0.381 0.000 2.181 109 Q HA -0.252 3.896 4.340 -0.321 0.000 0.205 109 Q C 0.974 176.713 176.000 -0.434 0.000 0.980 109 Q CA 2.126 57.770 55.803 -0.264 0.000 0.862 109 Q CB 0.203 28.836 28.738 -0.175 0.000 0.905 109 Q HN 0.791 nan 8.270 nan 0.000 0.429 110 N N 0.567 118.719 118.700 -0.915 0.000 2.272 110 N HA -0.150 4.397 4.740 -0.321 0.000 0.185 110 N C 0.594 175.732 175.510 -0.621 0.000 1.014 110 N CA 1.379 53.943 53.050 -0.810 0.000 0.870 110 N CB 0.063 37.900 38.487 -1.082 0.000 0.975 110 N HN 0.369 nan 8.380 nan 0.000 0.433 111 E N -0.810 118.981 120.200 -0.682 0.000 2.479 111 E HA 0.055 4.213 4.350 -0.321 0.000 0.193 111 E C -0.115 176.011 176.600 -0.789 0.000 1.049 111 E CA 0.262 56.299 56.400 -0.605 0.000 0.870 111 E CB 0.288 29.661 29.700 -0.545 0.000 0.944 111 E HN 0.528 nan 8.360 nan 0.000 0.492 112 H N -0.482 118.481 119.070 -0.179 0.000 2.885 112 H HA 0.125 4.491 4.556 -0.317 0.000 0.237 112 H C 1.110 176.395 175.328 -0.072 0.000 1.229 112 H CA -0.239 55.753 56.048 -0.094 0.000 0.947 112 H CB 0.622 30.349 29.762 -0.059 0.000 2.223 112 H HN 0.081 nan 8.280 nan 0.000 0.628 113 I N 0.710 121.258 120.570 -0.037 0.000 2.163 113 I HA -0.234 3.743 4.170 -0.321 0.000 0.243 113 I C 1.775 177.899 176.117 0.011 0.000 1.085 113 I CA 1.275 62.565 61.300 -0.017 0.000 1.347 113 I CB -0.458 37.509 38.000 -0.054 0.000 1.044 113 I HN 0.171 nan 8.210 nan 0.000 0.408 114 D N 0.739 121.135 120.400 -0.007 0.000 2.123 114 D HA -0.195 4.252 4.640 -0.321 0.000 0.196 114 D C 2.184 178.483 176.300 -0.002 0.000 0.992 114 D CA 0.999 54.994 54.000 -0.009 0.000 0.833 114 D CB -0.370 40.418 40.800 -0.020 0.000 0.954 114 D HN 0.204 nan 8.370 nan 0.000 0.455 115 L N 0.408 121.649 121.223 0.029 0.000 2.046 115 L HA -0.150 3.998 4.340 -0.321 0.000 0.208 115 L C 2.057 178.938 176.870 0.018 0.000 1.077 115 L CA 1.451 56.307 54.840 0.026 0.000 0.747 115 L CB -0.405 41.699 42.059 0.076 0.000 0.896 115 L HN -0.073 nan 8.230 nan 0.000 0.432 116 M N -0.734 118.915 119.600 0.082 0.000 2.086 116 M HA -0.186 4.101 4.480 -0.321 0.000 0.261 116 M C 2.192 178.536 176.300 0.074 0.000 1.067 116 M CA 1.608 57.002 55.300 0.157 0.000 1.116 116 M CB -1.318 31.408 32.600 0.211 0.000 1.348 116 M HN 0.360 nan 8.290 nan 0.000 0.407 117 E N -0.085 120.135 120.200 0.034 0.000 2.106 117 E HA -0.204 3.954 4.350 -0.321 0.000 0.192 117 E C 2.134 178.679 176.600 -0.091 0.000 0.984 117 E CA 0.997 57.396 56.400 -0.002 0.000 0.806 117 E CB -0.146 29.555 29.700 0.003 0.000 0.750 117 E HN 0.602 nan 8.360 nan 0.000 0.458 118 Q N 0.272 119.999 119.800 -0.122 0.000 2.084 118 Q HA -0.123 4.025 4.340 -0.321 0.000 0.202 118 Q C 2.346 178.127 176.000 -0.365 0.000 0.978 118 Q CA 1.560 57.244 55.803 -0.197 0.000 0.844 118 Q CB 0.033 28.675 28.738 -0.160 0.000 0.898 118 Q HN 0.082 nan 8.270 nan 0.000 0.426 119 S N 0.792 116.227 115.700 -0.443 0.000 2.368 119 S HA -0.174 4.104 4.470 -0.321 0.000 0.225 119 S C 1.806 175.765 174.600 -1.070 0.000 1.030 119 S CA 1.483 59.190 58.200 -0.821 0.000 0.999 119 S CB -0.273 62.391 63.200 -0.893 0.000 0.844 119 S HN 0.441 nan 8.310 nan 0.000 0.459 120 R N 1.233 121.315 120.500 -0.697 0.000 2.189 120 R HA 0.050 4.198 4.340 -0.321 0.000 0.223 120 R C 1.332 177.498 176.300 -0.222 0.000 1.092 120 R CA 1.161 57.048 56.100 -0.355 0.000 0.989 120 R CB -0.242 30.166 30.300 0.179 0.000 0.876 120 R HN 0.262 nan 8.270 nan 0.000 0.457 121 E N 1.307 121.356 120.200 -0.252 0.000 2.190 121 E HA -0.066 4.092 4.350 -0.321 0.000 0.191 121 E C 1.558 178.015 176.600 -0.237 0.000 0.978 121 E CA 0.703 56.997 56.400 -0.176 0.000 0.839 121 E CB 0.075 29.693 29.700 -0.136 0.000 0.787 121 E HN 0.433 nan 8.360 nan 0.000 0.473 122 K N -0.122 120.020 120.400 -0.430 0.000 2.076 122 K HA -0.054 4.074 4.320 -0.321 0.000 0.204 122 K C 0.256 176.593 176.600 -0.437 0.000 1.051 122 K CA 0.706 56.676 56.287 -0.529 0.000 0.949 122 K CB 0.168 32.150 32.500 -0.864 0.000 0.726 122 K HN -0.099 nan 8.250 nan 0.000 0.443 123 Y N 0.194 120.366 120.300 -0.213 0.000 2.496 123 Y HA 0.470 4.825 4.550 -0.324 0.000 0.325 123 Y C 0.338 176.256 175.900 0.031 0.000 1.271 123 Y CA -1.431 56.630 58.100 -0.066 0.000 1.368 123 Y CB 0.302 38.754 38.460 -0.013 0.000 1.415 123 Y HN -0.008 nan 8.280 nan 0.000 0.527 124 A N 0.054 123.074 122.820 0.333 0.000 2.425 124 A HA 0.358 4.486 4.320 -0.321 0.000 0.249 124 A C 0.649 178.378 177.584 0.241 0.000 1.084 124 A CA 0.167 52.345 52.037 0.235 0.000 0.781 124 A CB -0.158 18.963 19.000 0.202 0.000 1.019 124 A HN 0.860 nan 8.150 nan 0.000 0.490 125 T N 0.675 115.262 114.554 0.056 0.000 3.034 125 T HA 0.192 4.350 4.350 -0.321 0.000 0.248 125 T C -0.368 174.060 174.700 -0.454 0.000 1.040 125 T CA 1.122 63.081 62.100 -0.234 0.000 1.107 125 T CB -0.162 68.361 68.868 -0.575 0.000 0.932 125 T HN 0.560 nan 8.240 nan 0.000 0.474 126 Y N 1.618 121.999 120.300 0.135 0.000 2.468 126 Y HA 0.528 4.888 4.550 -0.318 0.000 0.342 126 Y C -2.335 173.615 175.900 0.083 0.000 1.021 126 Y CA -3.253 54.906 58.100 0.098 0.000 1.079 126 Y CB 0.637 39.144 38.460 0.078 0.000 1.226 126 Y HN -0.103 nan 8.280 nan 0.000 0.460 127 P HA 0.177 nan 4.420 nan 0.000 0.278 127 P C -0.922 176.480 177.300 0.171 0.000 1.238 127 P CA -0.643 62.598 63.100 0.236 0.000 0.794 127 P CB 1.077 32.864 31.700 0.145 0.000 0.955 128 K N 1.478 122.001 120.400 0.204 0.000 2.295 128 K HA 0.180 4.308 4.320 -0.321 0.000 0.270 128 K C 0.017 176.695 176.600 0.130 0.000 1.011 128 K CA -0.609 55.770 56.287 0.153 0.000 0.953 128 K CB 0.318 32.941 32.500 0.205 0.000 0.956 128 K HN 0.406 nan 8.250 nan 0.000 0.477 129 L N 3.140 124.444 121.223 0.135 0.000 2.255 129 L HA 0.186 4.334 4.340 -0.321 0.000 0.289 129 L C -0.997 175.958 176.870 0.142 0.000 1.046 129 L CA -0.388 54.527 54.840 0.125 0.000 0.816 129 L CB 1.099 43.220 42.059 0.103 0.000 1.197 129 L HN 0.227 nan 8.230 nan 0.000 0.427 130 V N 6.113 126.048 119.914 0.034 0.000 2.370 130 V HA 0.431 4.359 4.120 -0.321 0.000 0.283 130 V C -0.261 175.735 176.094 -0.163 0.000 1.023 130 V CA -0.607 61.617 62.300 -0.126 0.000 0.857 130 V CB 1.601 33.348 31.823 -0.126 0.000 0.985 130 V HN 0.481 nan 8.190 nan 0.000 0.443 131 V N 7.535 127.294 119.914 -0.258 0.000 2.289 131 V HA 0.363 4.291 4.120 -0.321 0.000 0.272 131 V C -2.506 173.378 176.094 -0.350 0.000 1.026 131 V CA -1.419 60.742 62.300 -0.231 0.000 0.807 131 V CB 1.550 33.306 31.823 -0.111 0.000 1.044 131 V HN 0.767 nan 8.190 nan 0.000 0.443 132 P HA 0.518 nan 4.420 nan 0.000 0.295 132 P C -0.819 176.254 177.300 -0.380 0.000 1.397 132 P CA -0.196 62.718 63.100 -0.310 0.000 0.903 132 P CB 0.946 32.562 31.700 -0.140 0.000 1.028 133 E N 2.239 122.027 120.200 -0.687 0.000 2.390 133 E HA 0.499 4.657 4.350 -0.321 0.000 0.277 133 E C -1.229 174.971 176.600 -0.667 0.000 0.939 133 E CA -0.942 55.154 56.400 -0.508 0.000 0.769 133 E CB 0.891 30.473 29.700 -0.197 0.000 1.251 133 E HN 0.015 nan 8.360 nan 0.000 0.450 134 F N 0.908 120.720 119.950 -0.229 0.000 2.410 134 F HA 0.584 4.920 4.527 -0.319 0.000 0.334 134 F C 0.560 176.243 175.800 -0.196 0.000 1.134 134 F CA 0.189 58.081 58.000 -0.180 0.000 1.227 134 F CB 1.542 40.497 39.000 -0.075 0.000 1.194 134 F HN 0.650 nan 8.300 nan 0.000 0.571 135 A N 2.237 124.939 122.820 -0.197 0.000 2.454 135 A HA 0.567 4.694 4.320 -0.321 0.000 0.302 135 A C -1.079 176.374 177.584 -0.218 0.000 1.079 135 A CA -0.998 50.774 52.037 -0.442 0.000 0.731 135 A CB 1.139 19.492 19.000 -1.079 0.000 1.299 135 A HN 0.660 nan 8.150 nan 0.000 0.413 136 N N 1.157 119.775 118.700 -0.137 0.000 2.434 136 N HA 0.357 4.904 4.740 -0.321 0.000 0.272 136 N C -0.749 174.781 175.510 0.034 0.000 1.040 136 N CA -0.004 53.020 53.050 -0.043 0.000 0.956 136 N CB 1.255 39.731 38.487 -0.018 0.000 1.108 136 N HN 0.569 nan 8.380 nan 0.000 0.481 137 I N 1.490 122.108 120.570 0.080 0.000 2.396 137 I HA 0.011 3.989 4.170 -0.321 0.000 0.289 137 I C 1.705 177.938 176.117 0.194 0.000 1.056 137 I CA 0.029 61.458 61.300 0.214 0.000 1.365 137 I CB 0.774 38.940 38.000 0.276 0.000 1.407 137 I HN 0.583 nan 8.210 nan 0.000 0.509 138 T N 2.531 117.220 114.554 0.224 0.000 3.001 138 T HA 0.109 4.267 4.350 -0.321 0.000 0.251 138 T C -0.126 174.722 174.700 0.248 0.000 1.040 138 T CA 0.041 62.251 62.100 0.182 0.000 0.985 138 T CB 0.066 69.016 68.868 0.135 0.000 1.011 138 T HN 0.455 nan 8.240 nan 0.000 0.509 139 Y N 0.885 121.265 120.300 0.133 0.000 2.441 139 Y HA 0.639 4.996 4.550 -0.322 0.000 0.334 139 Y C -1.952 174.000 175.900 0.086 0.000 1.061 139 Y CA -1.566 56.582 58.100 0.081 0.000 1.032 139 Y CB 1.825 40.292 38.460 0.011 0.000 1.266 139 Y HN 0.050 nan 8.280 nan 0.000 0.441 140 M N 5.733 124.934 119.600 -0.666 0.000 2.151 140 M HA 0.546 4.833 4.480 -0.321 0.000 0.290 140 M C -0.410 175.352 176.300 -0.897 0.000 0.965 140 M CA -0.710 54.188 55.300 -0.670 0.000 0.930 140 M CB 2.117 34.558 32.600 -0.266 0.000 1.560 140 M HN 0.890 nan 8.290 nan 0.000 0.438 141 G N 0.804 109.138 108.800 -0.776 0.000 2.452 141 G HA2 0.455 4.222 3.960 -0.321 0.000 0.324 141 G HA3 0.455 4.222 3.960 -0.321 0.000 0.324 141 G C -1.528 173.180 174.900 -0.320 0.000 1.214 141 G CA -0.289 44.611 45.100 -0.333 0.000 0.947 141 G HN 0.611 nan 8.290 nan 0.000 0.478 142 D N 1.737 121.967 120.400 -0.284 0.000 2.441 142 D HA 0.406 4.854 4.640 -0.321 0.000 0.221 142 D C 1.154 177.045 176.300 -0.682 0.000 1.156 142 D CA -0.201 53.582 54.000 -0.361 0.000 0.896 142 D CB 1.148 41.818 40.800 -0.217 0.000 1.028 142 D HN 0.315 nan 8.370 nan 0.000 0.509 143 A N 2.891 125.151 122.820 -0.933 0.000 2.178 143 A HA 0.499 4.626 4.320 -0.321 0.000 0.211 143 A C 1.291 178.548 177.584 -0.546 0.000 1.157 143 A CA 0.639 51.882 52.037 -1.324 0.000 0.780 143 A CB -0.545 17.649 19.000 -1.343 0.000 0.828 143 A HN 0.863 nan 8.150 nan 0.000 0.476 144 G N -0.861 107.752 108.800 -0.313 0.000 2.860 144 G HA2 -0.179 3.589 3.960 -0.321 0.000 0.553 144 G HA3 -0.179 3.589 3.960 -0.321 0.000 0.553 144 G C -0.495 174.378 174.900 -0.046 0.000 1.439 144 G CA -0.210 44.802 45.100 -0.146 0.000 0.879 144 G HN 0.618 nan 8.290 nan 0.000 0.545 145 Q N 0.369 120.147 119.800 -0.038 0.000 2.260 145 Q HA 0.429 4.577 4.340 -0.321 0.000 0.242 145 Q C 0.836 176.842 176.000 0.010 0.000 0.932 145 Q CA -0.286 55.494 55.803 -0.039 0.000 0.891 145 Q CB 0.492 29.187 28.738 -0.072 0.000 1.222 145 Q HN 0.682 nan 8.270 nan 0.000 0.453 146 N N 1.706 120.401 118.700 -0.009 0.000 2.727 146 N HA -0.195 4.352 4.740 -0.321 0.000 0.249 146 N C -1.069 174.492 175.510 0.084 0.000 1.048 146 N CA 0.567 53.627 53.050 0.015 0.000 0.714 146 N CB -1.094 37.388 38.487 -0.009 0.000 0.959 146 N HN 0.561 nan 8.380 nan 0.000 0.544 147 N N 1.506 120.309 118.700 0.171 0.000 2.500 147 N HA 0.086 4.634 4.740 -0.321 0.000 0.236 147 N C 0.784 176.374 175.510 0.133 0.000 1.022 147 N CA -0.136 52.992 53.050 0.132 0.000 0.935 147 N CB 0.656 39.158 38.487 0.024 0.000 1.147 147 N HN 0.019 nan 8.380 nan 0.000 0.512 148 E N 1.815 122.080 120.200 0.109 0.000 2.482 148 E HA -0.058 4.099 4.350 -0.321 0.000 0.196 148 E C 0.038 176.706 176.600 0.114 0.000 1.047 148 E CA 0.468 56.932 56.400 0.106 0.000 0.869 148 E CB 0.324 30.068 29.700 0.074 0.000 0.836 148 E HN 0.583 nan 8.360 nan 0.000 0.520 149 D N -0.111 120.371 120.400 0.137 0.000 2.289 149 D HA -0.048 4.400 4.640 -0.321 0.000 0.207 149 D C 1.962 178.424 176.300 0.271 0.000 0.966 149 D CA 0.205 54.328 54.000 0.204 0.000 0.868 149 D CB 0.164 41.142 40.800 0.297 0.000 0.943 149 D HN -0.042 nan 8.370 nan 0.000 0.514 150 V N 1.000 120.970 119.914 0.094 0.000 2.231 150 V HA -0.176 3.752 4.120 -0.321 0.000 0.248 150 V C 1.086 177.202 176.094 0.037 0.000 1.054 150 V CA 1.071 63.331 62.300 -0.066 0.000 1.015 150 V CB -0.129 31.152 31.823 -0.904 0.000 0.638 150 V HN 0.196 nan 8.190 nan 0.000 0.444 151 I N 0.954 121.545 120.570 0.036 0.000 2.502 151 I HA 0.286 4.264 4.170 -0.321 0.000 0.276 151 I C 0.412 176.619 176.117 0.151 0.000 1.057 151 I CA 0.444 61.800 61.300 0.094 0.000 1.163 151 I CB 0.686 38.796 38.000 0.184 0.000 1.288 151 I HN 0.368 nan 8.210 nan 0.000 0.479 152 S N 3.430 119.142 115.700 0.020 0.000 2.900 152 S HA 0.366 4.644 4.470 -0.321 0.000 0.253 152 S C 0.018 174.478 174.600 -0.234 0.000 1.029 152 S CA -0.498 57.725 58.200 0.039 0.000 1.096 152 S CB 0.379 63.629 63.200 0.084 0.000 1.067 152 S HN 0.692 nan 8.310 nan 0.000 0.610 153 E N -0.061 119.673 120.200 -0.778 0.000 2.416 153 E HA 0.692 4.849 4.350 -0.321 0.000 0.280 153 E C -0.800 174.776 176.600 -1.708 0.000 1.055 153 E CA -1.384 54.393 56.400 -1.038 0.000 0.825 153 E CB 0.745 30.227 29.700 -0.363 0.000 1.312 153 E HN 0.173 nan 8.360 nan 0.000 0.452 154 A N 1.569 123.591 122.820 -1.330 0.000 2.466 154 A HA 0.407 4.535 4.320 -0.321 0.000 0.238 154 A C -2.000 175.253 177.584 -0.552 0.000 1.074 154 A CA -0.778 50.620 52.037 -1.066 0.000 0.774 154 A CB -0.543 18.283 19.000 -0.289 0.000 1.015 154 A HN 0.507 nan 8.150 nan 0.000 0.498 155 P HA 0.304 nan 4.420 nan 0.000 0.272 155 P C -1.199 176.055 177.300 -0.077 0.000 1.223 155 P CA 0.495 63.426 63.100 -0.282 0.000 0.784 155 P CB 0.310 31.793 31.700 -0.363 0.000 0.923 156 Y N -1.258 119.016 120.300 -0.043 0.000 2.605 156 Y HA 0.487 4.843 4.550 -0.323 0.000 0.343 156 Y C 1.640 177.548 175.900 0.013 0.000 1.036 156 Y CA -1.434 56.653 58.100 -0.022 0.000 1.065 156 Y CB 0.650 39.086 38.460 -0.040 0.000 1.288 156 Y HN 0.290 nan 8.280 nan 0.000 0.481 157 K N 0.101 120.623 120.400 0.204 0.000 2.032 157 K HA -0.209 3.919 4.320 -0.321 0.000 0.218 157 K C 0.800 177.415 176.600 0.025 0.000 1.054 157 K CA 2.444 58.791 56.287 0.100 0.000 0.941 157 K CB -0.065 32.496 32.500 0.102 0.000 0.720 157 K HN 0.860 nan 8.250 nan 0.000 0.449 158 E N 0.432 120.696 120.200 0.105 0.000 2.437 158 E HA -0.051 4.106 4.350 -0.321 0.000 0.189 158 E C 1.366 177.878 176.600 -0.146 0.000 1.054 158 E CA 0.018 56.431 56.400 0.022 0.000 0.874 158 E CB 0.139 29.906 29.700 0.111 0.000 1.011 158 E HN 0.488 nan 8.360 nan 0.000 0.474 159 M N 1.246 120.514 119.600 -0.554 0.000 2.080 159 M HA -0.121 4.167 4.480 -0.321 0.000 0.260 159 M C -1.017 174.949 176.300 -0.557 0.000 1.068 159 M CA 1.973 56.750 55.300 -0.871 0.000 1.109 159 M CB -0.782 31.045 32.600 -1.288 0.000 1.342 159 M HN -0.063 nan 8.290 nan 0.000 0.405 160 P HA -0.122 nan 4.420 nan 0.000 0.215 160 P C 0.729 177.838 177.300 -0.317 0.000 1.153 160 P CA 1.382 64.194 63.100 -0.480 0.000 0.853 160 P CB -0.357 31.044 31.700 -0.497 0.000 0.788 161 N N -0.541 118.028 118.700 -0.219 0.000 2.120 161 N HA -0.140 4.408 4.740 -0.321 0.000 0.188 161 N C 1.333 176.777 175.510 -0.111 0.000 1.024 161 N CA 1.295 54.269 53.050 -0.126 0.000 0.852 161 N CB -1.014 37.432 38.487 -0.069 0.000 1.003 161 N HN 0.120 nan 8.380 nan 0.000 0.424 162 D N 0.747 121.083 120.400 -0.105 0.000 2.123 162 D HA -0.071 4.377 4.640 -0.321 0.000 0.196 162 D C 2.112 178.358 176.300 -0.089 0.000 0.992 162 D CA 0.549 54.526 54.000 -0.039 0.000 0.833 162 D CB -0.231 40.618 40.800 0.083 0.000 0.954 162 D HN 0.301 nan 8.370 nan 0.000 0.455 163 I N 0.477 120.901 120.570 -0.243 0.000 2.163 163 I HA -0.216 3.762 4.170 -0.321 0.000 0.240 163 I C 2.500 178.432 176.117 -0.308 0.000 1.081 163 I CA 1.006 62.116 61.300 -0.317 0.000 1.353 163 I CB -0.114 37.572 38.000 -0.523 0.000 1.054 163 I HN -0.110 nan 8.210 nan 0.000 0.407 164 R N 0.626 120.929 120.500 -0.328 0.000 2.120 164 R HA -0.106 4.042 4.340 -0.321 0.000 0.234 164 R C 1.576 177.885 176.300 0.014 0.000 1.123 164 R CA 1.095 57.125 56.100 -0.117 0.000 0.975 164 R CB -0.354 29.916 30.300 -0.051 0.000 0.866 164 R HN 0.392 nan 8.270 nan 0.000 0.446 165 N N -0.324 118.365 118.700 -0.018 0.000 2.461 165 N HA 0.001 4.549 4.740 -0.321 0.000 0.188 165 N C 0.785 176.310 175.510 0.025 0.000 1.134 165 N CA 1.002 54.059 53.050 0.012 0.000 0.878 165 N CB 0.865 39.352 38.487 -0.000 0.000 0.972 165 N HN 0.400 nan 8.380 nan 0.000 0.456 166 G N 0.946 109.766 108.800 0.033 0.000 2.147 166 G HA2 -0.312 3.456 3.960 -0.321 0.000 0.244 166 G HA3 -0.312 3.456 3.960 -0.321 0.000 0.244 166 G C 0.844 175.756 174.900 0.020 0.000 1.005 166 G CA 0.349 45.476 45.100 0.046 0.000 0.713 166 G HN 0.377 nan 8.290 nan 0.000 0.515 167 K N -1.548 118.857 120.400 0.008 0.000 2.353 167 K HA 0.266 4.394 4.320 -0.321 0.000 0.195 167 K C 1.585 178.161 176.600 -0.041 0.000 1.031 167 K CA 0.223 56.504 56.287 -0.010 0.000 1.079 167 K CB 0.311 32.812 32.500 0.001 0.000 0.857 167 K HN 0.447 nan 8.250 nan 0.000 0.535 168 Y N -0.062 120.109 120.300 -0.214 0.000 2.396 168 Y HA 0.159 4.515 4.550 -0.324 0.000 0.292 168 Y C 0.094 175.676 175.900 -0.531 0.000 1.128 168 Y CA 0.338 58.190 58.100 -0.413 0.000 1.194 168 Y CB 0.573 38.661 38.460 -0.621 0.000 1.124 168 Y HN -0.251 nan 8.280 nan 0.000 0.543 169 F N 1.472 121.379 119.950 -0.072 0.000 2.470 169 F HA 0.283 4.615 4.527 -0.326 0.000 0.329 169 F C 0.333 176.037 175.800 -0.160 0.000 1.072 169 F CA -1.539 56.346 58.000 -0.192 0.000 0.989 169 F CB 0.494 39.232 39.000 -0.437 0.000 1.193 169 F HN 0.042 nan 8.300 nan 0.000 0.481 170 D N 0.013 120.462 120.400 0.082 0.000 2.440 170 D HA 0.065 4.513 4.640 -0.321 0.000 0.269 170 D C 0.938 177.248 176.300 0.017 0.000 1.249 170 D CA -0.388 53.632 54.000 0.034 0.000 1.055 170 D CB 0.050 40.874 40.800 0.041 0.000 1.104 170 D HN 0.699 nan 8.370 nan 0.000 0.561 171 Q N -1.141 118.666 119.800 0.012 0.000 2.364 171 Q HA -0.116 4.032 4.340 -0.321 0.000 0.209 171 Q C 0.181 176.172 176.000 -0.014 0.000 0.977 171 Q CA 1.144 56.951 55.803 0.007 0.000 0.885 171 Q CB -0.353 28.392 28.738 0.011 0.000 0.941 171 Q HN 0.305 nan 8.270 nan 0.000 0.464 172 N N -0.564 118.101 118.700 -0.058 0.000 2.238 172 N HA 0.027 4.575 4.740 -0.321 0.000 0.222 172 N C -1.005 174.265 175.510 -0.400 0.000 1.133 172 N CA -0.134 52.805 53.050 -0.185 0.000 0.854 172 N CB 0.262 38.661 38.487 -0.146 0.000 1.041 172 N HN 0.248 nan 8.380 nan 0.000 0.510 173 Y N 0.470 120.571 120.300 -0.332 0.000 3.689 173 Y HA -0.339 4.017 4.550 -0.323 0.000 0.221 173 Y C -0.545 175.169 175.900 -0.310 0.000 1.247 173 Y CA 0.543 58.409 58.100 -0.391 0.000 1.671 173 Y CB -2.280 35.880 38.460 -0.501 0.000 1.521 173 Y HN 0.338 nan 8.280 nan 0.000 0.632 174 H N -0.937 118.242 119.070 0.182 0.000 2.710 174 H HA 0.672 5.035 4.556 -0.322 0.000 0.361 174 H C 0.010 175.455 175.328 0.195 0.000 1.175 174 H CA -1.325 54.842 56.048 0.199 0.000 1.206 174 H CB 1.010 30.828 29.762 0.093 0.000 1.750 174 H HN 0.039 nan 8.280 nan 0.000 0.553 175 R N 1.336 121.978 120.500 0.235 0.000 2.265 175 R HA 0.050 4.198 4.340 -0.321 0.000 0.314 175 R C 0.562 176.839 176.300 -0.038 0.000 1.053 175 R CA -0.451 55.623 56.100 -0.044 0.000 0.931 175 R CB 1.185 31.396 30.300 -0.147 0.000 1.024 175 R HN 0.435 nan 8.270 nan 0.000 0.457 176 L N 2.403 123.570 121.223 -0.092 0.000 2.046 176 L HA -0.076 4.071 4.340 -0.321 0.000 0.208 176 L C -0.158 176.668 176.870 -0.074 0.000 1.077 176 L CA 1.940 56.741 54.840 -0.064 0.000 0.747 176 L CB -0.135 41.877 42.059 -0.079 0.000 0.896 176 L HN 0.522 nan 8.230 nan 0.000 0.432 177 N N 0.031 118.663 118.700 -0.114 0.000 2.399 177 N HA 0.394 4.942 4.740 -0.321 0.000 0.280 177 N C -1.071 174.374 175.510 -0.109 0.000 1.008 177 N CA -0.407 52.584 53.050 -0.099 0.000 0.894 177 N CB 1.620 40.047 38.487 -0.100 0.000 1.273 177 N HN 0.129 nan 8.380 nan 0.000 0.486 178 K N 0.000 120.356 120.400 -0.073 0.000 2.780 178 K HA 0.000 4.128 4.320 -0.321 0.000 0.191 178 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 178 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543