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 1uea_1_D DATA FIRST_RESID 1 DATA SEQUENCE cTcVPPHPQT AFcNSDLVIR AKFVGTPEVA QTTLYQRYEI KMTKMYKGFQ DATA SEQUENCE ALGDAADIRF VYTPAMESVc GYFHRSHARS EEFLIAGKLQ DGLLHITTcS DATA SEQUENCE FVAPWNSLSL AQRRGFTKTY TVGcEEcTVF PcLSIPcKLQ SGTHcLWTDQ DATA SEQUENCE LLQGSEKGFQ SRHLAcLPRE PGLcTWQSLR S 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.112 174.090 0.037 0.000 1.270 1 c CA 0.000 56.349 56.329 0.034 0.000 1.963 1 c CB 0.000 42.539 42.510 0.049 0.000 2.134 2 T N 3.623 118.200 114.554 0.039 0.000 2.952 2 T HA 0.872 5.222 4.350 -0.001 0.000 0.305 2 T C -0.655 174.073 174.700 0.047 0.000 1.064 2 T CA 0.125 62.248 62.100 0.038 0.000 1.008 2 T CB 0.834 69.718 68.868 0.026 0.000 1.078 2 T HN 1.905 nan 8.240 nan 0.000 0.459 3 c N 1.836 120.467 118.600 0.053 0.000 3.285 3 c HA 0.812 5.381 4.570 -0.001 0.000 0.325 3 c C -0.396 173.733 174.090 0.064 0.000 1.304 3 c CA -1.037 55.329 56.329 0.062 0.000 1.319 3 c CB 0.547 43.105 42.510 0.080 0.000 1.640 3 c HN 0.791 nan 8.230 nan 0.000 0.477 4 V N 4.273 124.229 119.914 0.069 0.000 2.432 4 V HA 0.533 4.653 4.120 -0.001 0.000 0.271 4 V C -1.484 174.700 176.094 0.148 0.000 1.046 4 V CA -0.685 61.660 62.300 0.076 0.000 0.945 4 V CB 1.104 32.958 31.823 0.052 0.000 0.992 4 V HN 0.974 nan 8.190 nan 0.000 0.471 5 P HA 0.302 nan 4.420 nan 0.000 0.269 5 P C -2.868 174.704 177.300 0.453 0.000 1.215 5 P CA -1.096 62.172 63.100 0.280 0.000 0.780 5 P CB 0.536 32.396 31.700 0.266 0.000 0.898 6 P HA 0.166 nan 4.420 nan 0.000 0.296 6 P C -0.211 177.199 177.300 0.183 0.000 1.301 6 P CA -0.365 62.922 63.100 0.311 0.000 0.862 6 P CB 0.914 32.747 31.700 0.222 0.000 1.046 7 H N 4.106 122.877 119.070 -0.498 0.000 2.771 7 H HA 0.056 4.611 4.556 -0.001 0.000 0.364 7 H C -1.576 173.471 175.328 -0.469 0.000 1.133 7 H CA -0.830 54.675 56.048 -0.904 0.000 1.423 7 H CB 0.599 29.566 29.762 -1.326 0.000 1.425 7 H HN 0.188 nan 8.280 nan 0.000 0.606 8 P HA -0.179 nan 4.420 nan 0.000 0.215 8 P C 1.570 178.346 177.300 -0.873 0.000 1.153 8 P CA 1.868 64.431 63.100 -0.896 0.000 0.853 8 P CB 0.069 31.154 31.700 -1.024 0.000 0.788 9 Q N -0.614 118.634 119.800 -0.919 0.000 2.030 9 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 9 Q C 2.231 178.001 176.000 -0.384 0.000 0.986 9 Q CA 2.783 57.982 55.803 -1.007 0.000 0.843 9 Q CB -1.001 27.356 28.738 -0.635 0.000 0.904 9 Q HN 0.161 nan 8.270 nan 0.000 0.420 10 T N -1.036 113.362 114.554 -0.261 0.000 2.881 10 T HA -0.081 4.269 4.350 -0.001 0.000 0.270 10 T C 1.626 176.294 174.700 -0.054 0.000 1.068 10 T CA 1.407 63.423 62.100 -0.139 0.000 1.131 10 T CB -0.326 68.468 68.868 -0.123 0.000 0.871 10 T HN 0.442 nan 8.240 nan 0.000 0.479 11 A N 0.358 123.146 122.820 -0.054 0.000 1.873 11 A HA 0.120 4.440 4.320 -0.001 0.000 0.215 11 A C 2.052 179.685 177.584 0.083 0.000 1.186 11 A CA 1.424 53.489 52.037 0.047 0.000 0.616 11 A CB -1.169 17.877 19.000 0.078 0.000 0.823 11 A HN 0.623 nan 8.150 nan 0.000 0.442 12 F N 0.621 120.554 119.950 -0.029 0.000 2.102 12 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 12 F C 2.416 178.234 175.800 0.030 0.000 1.105 12 F CA 1.921 59.967 58.000 0.076 0.000 1.239 12 F CB -0.499 38.578 39.000 0.128 0.000 0.991 12 F HN 0.303 nan 8.300 nan 0.000 0.474 13 c N 0.813 119.498 118.600 0.141 0.000 2.435 13 c HA -0.126 4.443 4.570 -0.001 0.000 0.279 13 c C 2.279 176.346 174.090 -0.038 0.000 1.321 13 c CA 1.173 57.533 56.329 0.052 0.000 1.752 13 c CB -1.393 41.151 42.510 0.057 0.000 1.959 13 c HN 0.538 nan 8.230 nan 0.000 0.500 14 N N 0.561 119.242 118.700 -0.032 0.000 2.373 14 N HA 0.057 4.797 4.740 -0.001 0.000 0.181 14 N C 0.472 175.959 175.510 -0.038 0.000 1.082 14 N CA 0.239 53.273 53.050 -0.027 0.000 0.885 14 N CB 0.153 38.638 38.487 -0.002 0.000 0.977 14 N HN 0.379 nan 8.380 nan 0.000 0.462 15 S N 0.607 116.268 115.700 -0.066 0.000 2.632 15 S HA 0.148 4.618 4.470 -0.001 0.000 0.267 15 S C 0.767 175.301 174.600 -0.111 0.000 1.276 15 S CA -0.407 57.752 58.200 -0.069 0.000 0.998 15 S CB 1.381 64.540 63.200 -0.067 0.000 0.953 15 S HN 0.136 nan 8.310 nan 0.000 0.547 16 D N -0.162 120.185 120.400 -0.088 0.000 2.324 16 D HA 0.193 4.832 4.640 -0.001 0.000 0.212 16 D C -0.406 175.814 176.300 -0.133 0.000 0.984 16 D CA 0.619 54.561 54.000 -0.097 0.000 0.885 16 D CB 0.208 40.971 40.800 -0.061 0.000 0.996 16 D HN 0.105 nan 8.370 nan 0.000 0.505 17 L N 0.976 122.122 121.223 -0.127 0.000 2.376 17 L HA 0.320 4.659 4.340 -0.001 0.000 0.275 17 L C -0.883 175.906 176.870 -0.136 0.000 0.987 17 L CA -0.638 54.110 54.840 -0.153 0.000 0.828 17 L CB 2.636 44.614 42.059 -0.135 0.000 1.249 17 L HN -0.336 nan 8.230 nan 0.000 0.409 18 V N 5.399 125.230 119.914 -0.138 0.000 2.349 18 V HA 0.556 4.676 4.120 -0.001 0.000 0.284 18 V C 0.017 176.106 176.094 -0.009 0.000 1.014 18 V CA -0.439 61.835 62.300 -0.043 0.000 0.826 18 V CB 1.133 32.984 31.823 0.047 0.000 1.009 18 V HN 0.660 nan 8.190 nan 0.000 0.431 19 I N 2.028 122.563 120.570 -0.058 0.000 3.445 19 I HA 0.858 5.027 4.170 -0.001 0.000 0.303 19 I C -0.489 175.568 176.117 -0.101 0.000 1.129 19 I CA -1.536 59.686 61.300 -0.129 0.000 0.989 19 I CB 2.345 40.227 38.000 -0.195 0.000 1.314 19 I HN 0.524 nan 8.210 nan 0.000 0.488 20 R N 1.815 122.188 120.500 -0.211 0.000 2.483 20 R HA 0.864 5.204 4.340 -0.001 0.000 0.303 20 R C -1.605 174.573 176.300 -0.203 0.000 0.987 20 R CA -0.131 55.843 56.100 -0.210 0.000 0.881 20 R CB 1.703 31.744 30.300 -0.432 0.000 1.177 20 R HN 1.045 nan 8.270 nan 0.000 0.451 21 A N 3.534 126.274 122.820 -0.132 0.000 2.530 21 A HA 0.655 4.975 4.320 -0.001 0.000 0.288 21 A C -1.366 176.149 177.584 -0.115 0.000 1.172 21 A CA -0.987 50.937 52.037 -0.189 0.000 0.733 21 A CB 1.656 20.470 19.000 -0.312 0.000 1.320 21 A HN 0.654 nan 8.150 nan 0.000 0.419 22 K N 0.173 120.465 120.400 -0.179 0.000 2.244 22 K HA 0.490 4.810 4.320 -0.001 0.000 0.260 22 K C -1.753 174.716 176.600 -0.218 0.000 0.951 22 K CA -0.136 56.111 56.287 -0.067 0.000 0.826 22 K CB 1.465 33.944 32.500 -0.035 0.000 1.108 22 K HN 0.482 nan 8.250 nan 0.000 0.433 23 F N 3.328 123.231 119.950 -0.077 0.000 2.462 23 F HA 0.032 4.559 4.527 -0.000 0.000 0.354 23 F C 1.359 177.116 175.800 -0.072 0.000 1.192 23 F CA -0.333 57.549 58.000 -0.196 0.000 1.173 23 F CB 0.201 38.897 39.000 -0.507 0.000 1.402 23 F HN 0.349 nan 8.300 nan 0.000 0.595 24 V N 2.664 122.586 119.914 0.013 0.000 2.238 24 V HA -0.101 4.018 4.120 -0.001 0.000 0.235 24 V C 1.735 177.871 176.094 0.069 0.000 1.037 24 V CA 1.718 64.026 62.300 0.014 0.000 0.991 24 V CB -0.888 30.891 31.823 -0.073 0.000 0.638 24 V HN 0.712 nan 8.190 nan 0.000 0.457 25 G N -0.322 108.515 108.800 0.063 0.000 2.557 25 G HA2 0.469 4.429 3.960 -0.001 0.000 0.292 25 G HA3 0.469 4.429 3.960 -0.001 0.000 0.292 25 G C -0.059 174.935 174.900 0.158 0.000 1.237 25 G CA 0.386 45.542 45.100 0.093 0.000 0.978 25 G HN 0.549 nan 8.290 nan 0.000 0.498 26 T N -0.911 113.710 114.554 0.111 0.000 2.847 26 T HA 0.557 4.907 4.350 -0.001 0.000 0.279 26 T C -2.413 172.277 174.700 -0.015 0.000 0.984 26 T CA -1.324 60.834 62.100 0.097 0.000 0.988 26 T CB 1.671 70.575 68.868 0.061 0.000 1.040 26 T HN 0.396 nan 8.240 nan 0.000 0.528 27 P HA 0.448 nan 4.420 nan 0.000 0.282 27 P C -0.756 176.425 177.300 -0.197 0.000 1.262 27 P CA -0.086 62.762 63.100 -0.420 0.000 0.773 27 P CB 1.000 32.272 31.700 -0.713 0.000 0.879 28 E N 2.360 122.464 120.200 -0.159 0.000 2.299 28 E HA 0.390 4.739 4.350 -0.001 0.000 0.265 28 E C -1.092 175.445 176.600 -0.103 0.000 0.911 28 E CA -1.117 55.226 56.400 -0.095 0.000 0.789 28 E CB 1.679 31.345 29.700 -0.055 0.000 1.246 28 E HN 0.063 nan 8.360 nan 0.000 0.427 29 V N 3.440 123.316 119.914 -0.064 0.000 2.455 29 V HA 0.450 4.569 4.120 -0.001 0.000 0.273 29 V C 0.909 176.985 176.094 -0.030 0.000 1.045 29 V CA 0.240 62.517 62.300 -0.038 0.000 0.976 29 V CB 0.432 32.243 31.823 -0.019 0.000 0.993 29 V HN 0.895 nan 8.190 nan 0.000 0.475 30 A N 4.707 127.528 122.820 0.002 0.000 2.192 30 A HA 0.020 4.339 4.320 -0.001 0.000 0.285 30 A C 1.278 178.881 177.584 0.033 0.000 1.515 30 A CA 0.883 52.940 52.037 0.033 0.000 0.885 30 A CB -0.104 19.022 19.000 0.210 0.000 1.274 30 A HN 0.961 nan 8.150 nan 0.000 0.553 31 Q N -1.467 118.363 119.800 0.050 0.000 2.280 31 Q HA 0.222 4.561 4.340 -0.001 0.000 0.202 31 Q C -0.820 175.209 176.000 0.049 0.000 0.903 31 Q CA 0.564 56.383 55.803 0.027 0.000 0.948 31 Q CB -0.053 28.689 28.738 0.005 0.000 1.058 31 Q HN 0.457 nan 8.270 nan 0.000 0.493 32 T N -0.102 114.506 114.554 0.089 0.000 2.991 32 T HA 0.192 4.542 4.350 -0.001 0.000 0.303 32 T C 0.500 175.265 174.700 0.108 0.000 1.015 32 T CA -0.445 61.723 62.100 0.113 0.000 1.007 32 T CB 1.702 70.689 68.868 0.200 0.000 1.034 32 T HN 0.203 nan 8.240 nan 0.000 0.446 33 T N 0.791 115.380 114.554 0.059 0.000 3.113 33 T HA 0.056 4.406 4.350 -0.001 0.000 0.263 33 T C 1.727 176.426 174.700 -0.001 0.000 1.143 33 T CA 0.385 62.501 62.100 0.026 0.000 1.090 33 T CB -0.359 68.513 68.868 0.006 0.000 0.922 33 T HN 0.522 nan 8.240 nan 0.000 0.521 34 L N -1.492 119.730 121.223 -0.002 0.000 2.240 34 L HA 0.234 4.574 4.340 -0.001 0.000 0.211 34 L C 0.231 176.881 176.870 -0.366 0.000 1.106 34 L CA 0.647 55.382 54.840 -0.175 0.000 0.793 34 L CB -0.269 41.681 42.059 -0.182 0.000 0.927 34 L HN 0.264 nan 8.230 nan 0.000 0.446 35 Y N -0.629 119.737 120.300 0.110 0.000 2.446 35 Y HA 0.500 5.050 4.550 -0.000 0.000 0.345 35 Y C 0.041 176.011 175.900 0.116 0.000 0.984 35 Y CA -0.697 57.506 58.100 0.171 0.000 1.058 35 Y CB 1.667 40.309 38.460 0.303 0.000 1.220 35 Y HN -0.103 nan 8.280 nan 0.000 0.455 36 Q N 3.099 123.030 119.800 0.220 0.000 2.301 36 Q HA 0.635 4.975 4.340 -0.001 0.000 0.267 36 Q C -1.075 174.888 176.000 -0.061 0.000 1.035 36 Q CA -1.136 54.684 55.803 0.029 0.000 0.856 36 Q CB 1.708 30.428 28.738 -0.029 0.000 1.337 36 Q HN 0.784 nan 8.270 nan 0.000 0.450 37 R N 1.208 121.555 120.500 -0.255 0.000 2.686 37 R HA 0.442 4.782 4.340 -0.001 0.000 0.283 37 R C -1.667 174.511 176.300 -0.202 0.000 0.978 37 R CA -0.710 55.161 56.100 -0.383 0.000 0.897 37 R CB 1.085 30.861 30.300 -0.872 0.000 1.192 37 R HN 0.482 nan 8.270 nan 0.000 0.457 38 Y N 0.559 120.860 120.300 0.002 0.000 2.352 38 Y HA 0.251 4.800 4.550 -0.001 0.000 0.339 38 Y C 0.234 176.165 175.900 0.052 0.000 0.992 38 Y CA -0.737 57.417 58.100 0.090 0.000 1.100 38 Y CB 2.114 40.690 38.460 0.194 0.000 1.192 38 Y HN 0.679 nan 8.280 nan 0.000 0.458 39 E N 4.842 125.124 120.200 0.137 0.000 2.313 39 E HA 0.544 4.894 4.350 -0.001 0.000 0.276 39 E C -1.059 175.359 176.600 -0.304 0.000 1.031 39 E CA -0.388 55.830 56.400 -0.303 0.000 0.857 39 E CB 0.681 30.212 29.700 -0.282 0.000 1.040 39 E HN 0.644 nan 8.360 nan 0.000 0.408 40 I N 0.439 120.736 120.570 -0.455 0.000 2.894 40 I HA 0.520 4.689 4.170 -0.001 0.000 0.302 40 I C -1.081 174.825 176.117 -0.351 0.000 1.188 40 I CA -1.214 59.825 61.300 -0.436 0.000 1.014 40 I CB 2.106 39.753 38.000 -0.588 0.000 1.242 40 I HN 0.194 nan 8.210 nan 0.000 0.430 41 K N 5.560 125.790 120.400 -0.283 0.000 2.389 41 K HA 0.404 4.723 4.320 -0.001 0.000 0.261 41 K C -1.075 175.398 176.600 -0.213 0.000 1.014 41 K CA -0.588 55.572 56.287 -0.213 0.000 0.920 41 K CB 1.465 33.874 32.500 -0.150 0.000 1.149 41 K HN 0.880 nan 8.250 nan 0.000 0.444 42 M N 4.566 124.038 119.600 -0.213 0.000 2.184 42 M HA 0.006 4.485 4.480 -0.001 0.000 0.351 42 M C 1.018 177.207 176.300 -0.186 0.000 1.395 42 M CA 0.336 55.510 55.300 -0.211 0.000 1.117 42 M CB 0.874 33.349 32.600 -0.208 0.000 1.708 42 M HN 0.708 nan 8.290 nan 0.000 0.468 43 T N 3.087 117.521 114.554 -0.200 0.000 3.065 43 T HA 0.235 4.584 4.350 -0.001 0.000 0.234 43 T C 0.541 175.101 174.700 -0.233 0.000 1.017 43 T CA 0.373 62.358 62.100 -0.192 0.000 1.292 43 T CB 0.133 68.889 68.868 -0.187 0.000 1.005 43 T HN 0.633 nan 8.240 nan 0.000 0.423 44 K N 0.698 120.895 120.400 -0.339 0.000 2.098 44 K HA 0.608 4.928 4.320 -0.001 0.000 0.258 44 K C -0.904 175.392 176.600 -0.506 0.000 0.973 44 K CA -0.607 55.402 56.287 -0.462 0.000 0.898 44 K CB 1.632 33.688 32.500 -0.739 0.000 1.057 44 K HN 0.460 nan 8.250 nan 0.000 0.447 45 M N 3.328 122.665 119.600 -0.437 0.000 2.093 45 M HA 0.272 4.751 4.480 -0.001 0.000 0.297 45 M C -1.190 174.982 176.300 -0.213 0.000 0.938 45 M CA -0.327 54.751 55.300 -0.370 0.000 0.920 45 M CB 0.768 33.113 32.600 -0.426 0.000 1.517 45 M HN 0.694 nan 8.290 nan 0.000 0.427 46 Y N 2.886 123.219 120.300 0.055 0.000 2.478 46 Y HA 0.396 4.946 4.550 -0.001 0.000 0.261 46 Y C 0.362 176.452 175.900 0.316 0.000 1.127 46 Y CA 0.081 58.336 58.100 0.257 0.000 1.288 46 Y CB 0.518 39.165 38.460 0.310 0.000 1.084 46 Y HN 0.555 nan 8.280 nan 0.000 0.530 47 K N -1.457 119.022 120.400 0.131 0.000 2.589 47 K HA 0.489 4.809 4.320 -0.001 0.000 0.265 47 K C -0.053 176.367 176.600 -0.301 0.000 0.935 47 K CA 0.296 56.571 56.287 -0.020 0.000 0.850 47 K CB 1.302 33.675 32.500 -0.212 0.000 1.372 47 K HN 0.065 nan 8.250 nan 0.000 0.420 48 G N 2.112 110.740 108.800 -0.287 0.000 2.485 48 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.181 48 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.181 48 G C 0.382 175.113 174.900 -0.281 0.000 0.999 48 G CA 0.048 44.957 45.100 -0.318 0.000 0.721 48 G HN 0.457 nan 8.290 nan 0.000 0.486 49 F N 1.601 121.540 119.950 -0.019 0.000 2.161 49 F HA -0.067 4.459 4.527 -0.001 0.000 0.300 49 F C 2.763 178.555 175.800 -0.014 0.000 1.089 49 F CA 2.057 60.047 58.000 -0.016 0.000 1.282 49 F CB -0.436 38.561 39.000 -0.006 0.000 1.010 49 F HN 0.346 nan 8.300 nan 0.000 0.485 50 Q N 0.801 120.703 119.800 0.170 0.000 2.197 50 Q HA -0.163 4.177 4.340 -0.001 0.000 0.207 50 Q C 0.938 176.964 176.000 0.043 0.000 0.984 50 Q CA 1.348 57.205 55.803 0.090 0.000 0.869 50 Q CB -0.196 28.581 28.738 0.064 0.000 0.906 50 Q HN 0.374 nan 8.270 nan 0.000 0.426 51 A N 0.850 123.678 122.820 0.012 0.000 3.293 51 A HA 0.308 4.628 4.320 -0.001 0.000 0.282 51 A C -0.190 177.385 177.584 -0.016 0.000 1.394 51 A CA -0.420 51.610 52.037 -0.011 0.000 1.118 51 A CB -0.268 18.712 19.000 -0.033 0.000 1.133 51 A HN 0.405 nan 8.150 nan 0.000 0.627 52 L N 1.009 122.241 121.223 0.015 0.000 3.840 52 L HA -0.184 4.156 4.340 -0.001 0.000 0.322 52 L C 1.505 178.370 176.870 -0.007 0.000 1.166 52 L CA 0.675 55.528 54.840 0.021 0.000 1.160 52 L CB -0.018 42.063 42.059 0.037 0.000 1.623 52 L HN 0.623 nan 8.230 nan 0.000 0.381 53 G N 0.236 109.014 108.800 -0.036 0.000 3.044 53 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.223 53 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.223 53 G C 0.746 175.616 174.900 -0.051 0.000 1.123 53 G CA -0.256 44.817 45.100 -0.046 0.000 0.765 53 G HN 0.435 nan 8.290 nan 0.000 0.546 54 D N 1.622 121.994 120.400 -0.048 0.000 2.663 54 D HA 0.281 4.921 4.640 -0.001 0.000 0.243 54 D C 1.391 177.682 176.300 -0.014 0.000 1.218 54 D CA 0.003 53.979 54.000 -0.040 0.000 0.846 54 D CB 0.401 41.188 40.800 -0.022 0.000 1.014 54 D HN 0.253 nan 8.370 nan 0.000 0.476 55 A N -0.346 122.465 122.820 -0.015 0.000 2.708 55 A HA 0.617 4.937 4.320 -0.001 0.000 0.293 55 A C 1.311 178.886 177.584 -0.014 0.000 1.303 55 A CA 0.548 52.580 52.037 -0.009 0.000 0.949 55 A CB 0.183 19.180 19.000 -0.004 0.000 1.121 55 A HN 0.212 nan 8.150 nan 0.000 0.542 56 A N -0.556 122.249 122.820 -0.024 0.000 1.625 56 A HA -0.232 4.087 4.320 -0.001 0.000 0.207 56 A C 1.329 178.895 177.584 -0.030 0.000 0.592 56 A CA 0.780 52.800 52.037 -0.029 0.000 1.211 56 A CB -1.875 17.116 19.000 -0.016 0.000 1.421 56 A HN 0.366 nan 8.150 nan 0.000 0.712 57 D N 0.628 121.021 120.400 -0.013 0.000 2.453 57 D HA -0.188 4.452 4.640 -0.001 0.000 0.204 57 D C 0.849 177.155 176.300 0.010 0.000 1.015 57 D CA 1.731 55.736 54.000 0.009 0.000 0.950 57 D CB -0.482 40.322 40.800 0.008 0.000 0.874 57 D HN 0.758 nan 8.370 nan 0.000 0.464 58 I N 1.189 121.735 120.570 -0.040 0.000 2.204 58 I HA 0.082 4.252 4.170 -0.001 0.000 0.291 58 I C 1.388 177.431 176.117 -0.123 0.000 1.153 58 I CA 0.130 61.387 61.300 -0.071 0.000 1.546 58 I CB 0.019 37.950 38.000 -0.114 0.000 1.490 58 I HN -0.221 nan 8.210 nan 0.000 0.697 59 R N 2.233 122.663 120.500 -0.116 0.000 2.487 59 R HA 0.339 4.678 4.340 -0.001 0.000 0.272 59 R C -0.536 175.377 176.300 -0.645 0.000 0.928 59 R CA 0.142 56.025 56.100 -0.361 0.000 1.077 59 R CB 0.775 30.835 30.300 -0.400 0.000 1.265 59 R HN 0.258 nan 8.270 nan 0.000 0.537 60 F N -0.772 119.125 119.950 -0.089 0.000 2.626 60 F HA 0.428 4.954 4.527 -0.001 0.000 0.311 60 F C -0.630 175.099 175.800 -0.118 0.000 1.088 60 F CA -1.176 56.741 58.000 -0.138 0.000 0.949 60 F CB 2.043 40.934 39.000 -0.181 0.000 1.322 60 F HN -0.421 nan 8.300 nan 0.000 0.461 61 V N 2.892 122.835 119.914 0.048 0.000 2.531 61 V HA 0.554 4.674 4.120 -0.001 0.000 0.301 61 V C -1.660 174.425 176.094 -0.015 0.000 1.034 61 V CA -0.599 61.724 62.300 0.038 0.000 0.865 61 V CB 1.307 33.121 31.823 -0.014 0.000 0.995 61 V HN 0.594 nan 8.190 nan 0.000 0.424 62 Y N 3.822 124.057 120.300 -0.109 0.000 2.334 62 Y HA 0.738 5.287 4.550 -0.001 0.000 0.328 62 Y C 0.641 176.641 175.900 0.167 0.000 1.130 62 Y CA -0.264 57.788 58.100 -0.080 0.000 1.163 62 Y CB 2.091 40.253 38.460 -0.496 0.000 1.207 62 Y HN 0.642 nan 8.280 nan 0.000 0.471 63 T N 4.165 119.014 114.554 0.490 0.000 2.932 63 T HA 0.413 4.762 4.350 -0.001 0.000 0.318 63 T C -3.008 171.958 174.700 0.444 0.000 1.265 63 T CA -2.174 60.233 62.100 0.512 0.000 1.036 63 T CB 1.338 70.474 68.868 0.448 0.000 1.209 63 T HN 0.179 nan 8.240 nan 0.000 0.484 64 P HA 0.039 nan 4.420 nan 0.000 0.265 64 P C 0.317 177.625 177.300 0.013 0.000 1.167 64 P CA 0.380 63.469 63.100 -0.017 0.000 0.760 64 P CB 0.343 32.049 31.700 0.009 0.000 0.783 65 A N 4.092 126.863 122.820 -0.081 0.000 2.076 65 A HA -0.110 4.210 4.320 -0.001 0.000 0.220 65 A C 0.928 178.503 177.584 -0.015 0.000 1.160 65 A CA 1.640 53.657 52.037 -0.034 0.000 0.653 65 A CB -0.501 18.463 19.000 -0.059 0.000 0.801 65 A HN 0.505 nan 8.150 nan 0.000 0.455 66 M N -1.760 117.830 119.600 -0.017 0.000 2.446 66 M HA 0.224 4.704 4.480 -0.001 0.000 0.294 66 M C 0.149 176.454 176.300 0.008 0.000 1.158 66 M CA -0.369 54.924 55.300 -0.012 0.000 0.899 66 M CB 1.963 34.545 32.600 -0.031 0.000 1.687 66 M HN 0.282 nan 8.290 nan 0.000 0.455 67 E N 0.901 121.102 120.200 0.001 0.000 2.048 67 E HA -0.214 4.135 4.350 -0.001 0.000 0.202 67 E C 1.707 178.316 176.600 0.014 0.000 1.021 67 E CA 2.289 58.698 56.400 0.015 0.000 0.825 67 E CB -0.048 29.632 29.700 -0.033 0.000 0.756 67 E HN 0.861 nan 8.360 nan 0.000 0.454 68 S N 0.488 116.183 115.700 -0.008 0.000 2.428 68 S HA -0.167 4.303 4.470 -0.001 0.000 0.240 68 S C 1.716 176.318 174.600 0.004 0.000 1.036 68 S CA 1.268 59.465 58.200 -0.005 0.000 1.009 68 S CB -0.192 62.998 63.200 -0.017 0.000 0.803 68 S HN 0.136 nan 8.310 nan 0.000 0.486 69 V N 0.404 120.320 119.914 0.003 0.000 3.039 69 V HA 0.291 4.410 4.120 -0.001 0.000 0.369 69 V C 0.169 176.279 176.094 0.025 0.000 1.344 69 V CA -0.161 62.141 62.300 0.002 0.000 1.270 69 V CB -1.243 30.564 31.823 -0.025 0.000 1.284 69 V HN 0.803 nan 8.190 nan 0.000 0.518 70 c N 0.058 118.689 118.600 0.052 0.000 4.550 70 c HA -0.134 4.435 4.570 -0.001 0.000 0.282 70 c C 1.332 175.506 174.090 0.141 0.000 1.290 70 c CA -0.150 56.235 56.329 0.093 0.000 1.964 70 c CB -2.600 39.966 42.510 0.094 0.000 1.284 70 c HN 0.793 nan 8.230 nan 0.000 0.758 71 G N -1.150 107.730 108.800 0.134 0.000 2.476 71 G HA2 0.463 4.423 3.960 -0.001 0.000 0.269 71 G HA3 0.463 4.423 3.960 -0.001 0.000 0.269 71 G C -0.750 174.312 174.900 0.270 0.000 1.195 71 G CA -0.163 45.058 45.100 0.202 0.000 0.843 71 G HN 0.632 nan 8.290 nan 0.000 0.545 72 Y N 2.273 122.705 120.300 0.220 0.000 2.404 72 Y HA 0.479 5.029 4.550 -0.000 0.000 0.344 72 Y C -0.751 175.315 175.900 0.277 0.000 0.995 72 Y CA -1.542 56.675 58.100 0.195 0.000 1.201 72 Y CB 0.666 39.200 38.460 0.124 0.000 1.151 72 Y HN 0.328 nan 8.280 nan 0.000 0.517 73 F N 7.952 127.606 119.950 -0.494 0.000 2.371 73 F HA 0.260 4.787 4.527 -0.001 0.000 0.363 73 F C -0.528 174.780 175.800 -0.820 0.000 1.122 73 F CA -0.772 56.987 58.000 -0.401 0.000 1.129 73 F CB -0.022 38.843 39.000 -0.225 0.000 1.173 73 F HN 0.600 nan 8.300 nan 0.000 0.489 74 H N 7.432 125.767 119.070 -1.225 0.000 2.562 74 H HA 0.448 5.004 4.556 -0.000 0.000 0.314 74 H C -0.723 173.931 175.328 -1.122 0.000 1.079 74 H CA -0.494 54.785 56.048 -1.281 0.000 1.349 74 H CB 0.703 29.728 29.762 -1.229 0.000 1.432 74 H HN 0.678 nan 8.280 nan 0.000 0.479 75 R N 3.087 122.798 120.500 -1.314 0.000 2.686 75 R HA 0.382 4.722 4.340 -0.001 0.000 0.286 75 R C -1.113 174.716 176.300 -0.785 0.000 0.969 75 R CA -0.832 54.725 56.100 -0.906 0.000 0.898 75 R CB 2.423 32.376 30.300 -0.579 0.000 1.183 75 R HN 0.638 nan 8.270 nan 0.000 0.456 76 S N -0.208 115.202 115.700 -0.483 0.000 2.588 76 S HA 0.163 4.633 4.470 -0.001 0.000 0.269 76 S C 0.091 174.650 174.600 -0.068 0.000 1.157 76 S CA -0.773 57.310 58.200 -0.196 0.000 0.824 76 S CB 1.008 64.140 63.200 -0.112 0.000 1.126 76 S HN 0.872 nan 8.310 nan 0.000 0.464 77 H N 1.271 120.351 119.070 0.018 0.000 2.539 77 H HA 0.646 5.202 4.556 -0.001 0.000 0.269 77 H C 0.123 175.474 175.328 0.039 0.000 0.980 77 H CA 0.284 56.340 56.048 0.014 0.000 1.152 77 H CB 0.229 29.995 29.762 0.006 0.000 1.407 77 H HN 0.810 nan 8.280 nan 0.000 0.564 78 A N 0.997 123.778 122.820 -0.066 0.000 2.601 78 A HA 0.167 4.487 4.320 -0.001 0.000 0.303 78 A C 0.624 178.232 177.584 0.040 0.000 1.004 78 A CA -0.327 51.728 52.037 0.029 0.000 0.742 78 A CB 0.518 19.583 19.000 0.110 0.000 1.250 78 A HN 0.197 nan 8.150 nan 0.000 0.406 79 R N 1.141 121.692 120.500 0.085 0.000 2.133 79 R HA -0.179 4.161 4.340 -0.001 0.000 0.247 79 R C 1.619 177.985 176.300 0.110 0.000 1.151 79 R CA 2.454 58.623 56.100 0.116 0.000 0.971 79 R CB -0.187 30.165 30.300 0.087 0.000 0.866 79 R HN 1.138 nan 8.270 nan 0.000 0.447 80 S N -0.185 115.558 115.700 0.072 0.000 2.754 80 S HA -0.003 4.467 4.470 -0.001 0.000 0.223 80 S C 0.208 174.837 174.600 0.049 0.000 0.951 80 S CA -0.311 57.924 58.200 0.057 0.000 0.954 80 S CB -0.026 63.202 63.200 0.047 0.000 0.780 80 S HN 0.372 nan 8.310 nan 0.000 0.509 81 E N 1.635 121.864 120.200 0.049 0.000 2.167 81 E HA 0.187 4.537 4.350 -0.001 0.000 0.284 81 E C -0.577 176.066 176.600 0.073 0.000 1.016 81 E CA -0.452 55.926 56.400 -0.037 0.000 0.817 81 E CB 0.625 30.175 29.700 -0.250 0.000 1.080 81 E HN 0.452 nan 8.360 nan 0.000 0.397 82 E N 3.150 123.345 120.200 -0.009 0.000 2.343 82 E HA 0.258 4.608 4.350 -0.001 0.000 0.269 82 E C -0.959 175.599 176.600 -0.070 0.000 1.047 82 E CA -0.152 56.281 56.400 0.055 0.000 0.874 82 E CB 0.854 30.560 29.700 0.010 0.000 1.033 82 E HN 0.346 nan 8.360 nan 0.000 0.409 83 F N 1.394 121.428 119.950 0.140 0.000 2.565 83 F HA 0.247 4.774 4.527 -0.001 0.000 0.313 83 F C -0.352 175.529 175.800 0.135 0.000 1.091 83 F CA -0.983 57.134 58.000 0.195 0.000 0.915 83 F CB 1.239 40.419 39.000 0.299 0.000 1.208 83 F HN 0.202 nan 8.300 nan 0.000 0.453 84 L N 5.084 126.533 121.223 0.377 0.000 2.305 84 L HA 0.570 4.910 4.340 -0.001 0.000 0.281 84 L C -0.867 176.124 176.870 0.202 0.000 1.085 84 L CA -0.089 54.908 54.840 0.262 0.000 0.813 84 L CB 0.637 42.891 42.059 0.326 0.000 1.157 84 L HN 0.552 nan 8.230 nan 0.000 0.436 85 I N 4.928 125.545 120.570 0.077 0.000 2.478 85 I HA 0.410 4.580 4.170 -0.001 0.000 0.287 85 I C -0.281 175.841 176.117 0.009 0.000 1.042 85 I CA -0.555 60.765 61.300 0.033 0.000 1.067 85 I CB 1.957 39.925 38.000 -0.053 0.000 1.233 85 I HN 0.696 nan 8.210 nan 0.000 0.431 86 A N 4.948 127.804 122.820 0.060 0.000 2.285 86 A HA 0.883 5.203 4.320 -0.001 0.000 0.310 86 A C -0.085 177.525 177.584 0.044 0.000 1.266 86 A CA -0.354 51.711 52.037 0.046 0.000 0.832 86 A CB 0.983 20.051 19.000 0.114 0.000 1.163 86 A HN 0.859 nan 8.150 nan 0.000 0.499 87 G N 1.211 110.015 108.800 0.006 0.000 2.949 87 G HA2 0.634 4.593 3.960 -0.001 0.000 0.285 87 G HA3 0.634 4.593 3.960 -0.001 0.000 0.285 87 G C -1.214 173.698 174.900 0.020 0.000 1.395 87 G CA -0.632 44.485 45.100 0.028 0.000 0.901 87 G HN 0.460 nan 8.290 nan 0.000 0.519 88 K N -0.036 120.398 120.400 0.057 0.000 2.203 88 K HA 0.513 4.833 4.320 -0.001 0.000 0.251 88 K C -0.784 175.857 176.600 0.068 0.000 0.944 88 K CA -0.614 55.699 56.287 0.044 0.000 0.829 88 K CB 2.201 34.728 32.500 0.045 0.000 1.125 88 K HN 0.273 nan 8.250 nan 0.000 0.430 89 L N 2.716 123.956 121.223 0.029 0.000 2.272 89 L HA 0.314 4.654 4.340 -0.001 0.000 0.289 89 L C -0.100 176.783 176.870 0.022 0.000 1.032 89 L CA -0.501 54.359 54.840 0.034 0.000 0.810 89 L CB 1.252 43.305 42.059 -0.010 0.000 1.205 89 L HN 0.397 nan 8.230 nan 0.000 0.422 90 Q N 2.280 122.119 119.800 0.065 0.000 2.348 90 Q HA 0.257 4.597 4.340 -0.001 0.000 0.265 90 Q C -0.487 175.485 176.000 -0.047 0.000 0.998 90 Q CA -0.198 55.577 55.803 -0.048 0.000 0.831 90 Q CB 1.542 30.125 28.738 -0.259 0.000 1.251 90 Q HN 0.669 nan 8.270 nan 0.000 0.456 91 D N 2.069 122.431 120.400 -0.062 0.000 4.473 91 D HA -0.271 4.368 4.640 -0.001 0.000 0.201 91 D C 0.530 176.798 176.300 -0.054 0.000 0.853 91 D CA 2.413 56.375 54.000 -0.064 0.000 1.930 91 D CB -1.121 39.627 40.800 -0.087 0.000 1.102 91 D HN 0.715 nan 8.370 nan 0.000 0.417 92 G N -0.704 108.057 108.800 -0.066 0.000 4.541 92 G HA2 0.461 4.421 3.960 -0.001 0.000 0.246 92 G HA3 0.461 4.421 3.960 -0.001 0.000 0.246 92 G C -0.480 174.381 174.900 -0.065 0.000 1.034 92 G CA -0.267 44.800 45.100 -0.055 0.000 0.818 92 G HN 0.308 nan 8.290 nan 0.000 0.359 93 L N 1.152 122.319 121.223 -0.093 0.000 2.317 93 L HA 0.617 4.957 4.340 -0.001 0.000 0.281 93 L C -0.237 176.584 176.870 -0.082 0.000 1.024 93 L CA -1.204 53.537 54.840 -0.164 0.000 0.810 93 L CB 2.053 43.796 42.059 -0.527 0.000 1.240 93 L HN -0.033 nan 8.230 nan 0.000 0.427 94 L N 3.418 124.612 121.223 -0.049 0.000 2.360 94 L HA 0.276 4.616 4.340 -0.001 0.000 0.276 94 L C -0.359 176.459 176.870 -0.086 0.000 1.121 94 L CA 0.647 55.476 54.840 -0.018 0.000 0.845 94 L CB -0.136 41.914 42.059 -0.015 0.000 1.143 94 L HN 0.429 nan 8.230 nan 0.000 0.452 95 H N 5.268 124.371 119.070 0.056 0.000 2.572 95 H HA 0.528 5.084 4.556 -0.001 0.000 0.359 95 H C -0.930 174.452 175.328 0.090 0.000 1.134 95 H CA -0.636 55.470 56.048 0.097 0.000 1.187 95 H CB 2.329 32.117 29.762 0.044 0.000 1.597 95 H HN 0.485 nan 8.280 nan 0.000 0.524 96 I N 1.312 122.025 120.570 0.239 0.000 2.934 96 I HA 0.287 4.456 4.170 -0.001 0.000 0.306 96 I C -0.028 176.224 176.117 0.224 0.000 1.110 96 I CA -0.229 61.161 61.300 0.151 0.000 1.019 96 I CB 2.338 40.346 38.000 0.013 0.000 1.227 96 I HN 0.789 nan 8.210 nan 0.000 0.434 97 T N -0.787 113.881 114.554 0.189 0.000 2.778 97 T HA 0.306 4.656 4.350 -0.001 0.000 0.293 97 T C 0.668 175.504 174.700 0.226 0.000 1.144 97 T CA -0.083 62.151 62.100 0.224 0.000 1.010 97 T CB 0.990 69.970 68.868 0.187 0.000 1.325 97 T HN 0.475 nan 8.240 nan 0.000 0.515 98 T N 0.400 115.086 114.554 0.221 0.000 2.918 98 T HA -0.100 4.249 4.350 -0.001 0.000 0.271 98 T C 1.617 176.424 174.700 0.178 0.000 1.104 98 T CA 1.646 63.873 62.100 0.212 0.000 1.114 98 T CB -0.882 68.077 68.868 0.152 0.000 0.855 98 T HN 0.786 nan 8.240 nan 0.000 0.518 99 c N 0.935 119.629 118.600 0.158 0.000 2.912 99 c HA 0.301 4.870 4.570 -0.001 0.000 0.274 99 c C 1.244 175.430 174.090 0.161 0.000 1.248 99 c CA -1.090 55.329 56.329 0.150 0.000 1.694 99 c CB -0.773 41.819 42.510 0.137 0.000 2.024 99 c HN 0.288 nan 8.230 nan 0.000 0.605 100 S N 1.841 117.628 115.700 0.145 0.000 2.525 100 S HA 0.181 4.651 4.470 -0.001 0.000 0.285 100 S C -0.375 174.314 174.600 0.148 0.000 1.283 100 S CA -0.164 58.118 58.200 0.138 0.000 1.072 100 S CB -0.084 63.165 63.200 0.082 0.000 0.867 100 S HN 0.438 nan 8.310 nan 0.000 0.492 101 F N 4.926 124.923 119.950 0.079 0.000 2.504 101 F HA 0.207 4.733 4.527 -0.001 0.000 0.365 101 F C -0.251 175.584 175.800 0.059 0.000 1.140 101 F CA 0.170 58.231 58.000 0.102 0.000 1.077 101 F CB -0.067 39.020 39.000 0.146 0.000 1.106 101 F HN 0.222 nan 8.300 nan 0.000 0.578 102 V N 5.451 125.297 119.914 -0.114 0.000 2.525 102 V HA 0.878 4.997 4.120 -0.001 0.000 0.299 102 V C -0.437 175.657 176.094 0.001 0.000 1.034 102 V CA -0.496 61.782 62.300 -0.036 0.000 0.863 102 V CB 1.166 32.814 31.823 -0.293 0.000 0.999 102 V HN 0.938 nan 8.190 nan 0.000 0.423 103 A N 6.362 129.303 122.820 0.202 0.000 2.608 103 A HA 0.925 5.245 4.320 -0.001 0.000 0.292 103 A C -3.262 174.451 177.584 0.215 0.000 1.066 103 A CA -1.307 50.853 52.037 0.206 0.000 0.676 103 A CB 2.119 21.087 19.000 -0.055 0.000 1.277 103 A HN 0.514 nan 8.150 nan 0.000 0.413 104 P HA -0.034 nan 4.420 nan 0.000 0.268 104 P C 0.738 178.027 177.300 -0.017 0.000 1.204 104 P CA -0.004 62.810 63.100 -0.475 0.000 0.768 104 P CB 0.545 31.929 31.700 -0.527 0.000 0.842 105 W N 5.006 126.219 121.300 -0.146 0.000 2.333 105 W HA -0.181 4.479 4.660 -0.000 0.000 0.316 105 W C 1.028 177.547 176.519 -0.000 0.000 1.215 105 W CA 1.163 58.504 57.345 -0.007 0.000 1.278 105 W CB -0.476 28.996 29.460 0.021 0.000 1.154 105 W HN 0.347 nan 8.180 nan 0.000 0.486 106 N N 0.680 119.462 118.700 0.138 0.000 2.666 106 N HA -0.126 4.613 4.740 -0.001 0.000 0.194 106 N C 1.447 176.927 175.510 -0.050 0.000 1.220 106 N CA 1.514 54.575 53.050 0.018 0.000 0.928 106 N CB -0.183 38.355 38.487 0.085 0.000 0.997 106 N HN 0.219 nan 8.380 nan 0.000 0.447 107 S N -1.173 114.487 115.700 -0.066 0.000 2.526 107 S HA 0.163 4.633 4.470 -0.001 0.000 0.220 107 S C 0.519 175.072 174.600 -0.078 0.000 1.017 107 S CA -0.430 57.737 58.200 -0.055 0.000 0.930 107 S CB 0.323 63.505 63.200 -0.030 0.000 0.856 107 S HN -0.086 nan 8.310 nan 0.000 0.497 108 L N 4.205 125.347 121.223 -0.135 0.000 2.426 108 L HA 0.398 4.738 4.340 -0.001 0.000 0.271 108 L C 0.741 177.474 176.870 -0.227 0.000 1.169 108 L CA -0.052 54.697 54.840 -0.150 0.000 0.836 108 L CB 0.781 42.700 42.059 -0.234 0.000 1.112 108 L HN 0.470 nan 8.230 nan 0.000 0.465 109 S N 3.368 118.946 115.700 -0.203 0.000 2.572 109 S HA 0.171 4.640 4.470 -0.001 0.000 0.279 109 S C 1.482 175.928 174.600 -0.256 0.000 1.341 109 S CA -0.670 57.392 58.200 -0.230 0.000 1.043 109 S CB 0.381 63.384 63.200 -0.327 0.000 0.887 109 S HN 0.546 nan 8.310 nan 0.000 0.516 110 L N 1.605 122.710 121.223 -0.197 0.000 2.129 110 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 110 L C 2.925 179.674 176.870 -0.203 0.000 1.087 110 L CA 1.636 56.367 54.840 -0.182 0.000 0.757 110 L CB -1.116 40.882 42.059 -0.102 0.000 0.896 110 L HN 0.970 nan 8.230 nan 0.000 0.434 111 A N -0.447 122.250 122.820 -0.206 0.000 1.902 111 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 111 A C 2.208 179.589 177.584 -0.338 0.000 1.181 111 A CA 1.583 53.483 52.037 -0.229 0.000 0.623 111 A CB -0.392 18.484 19.000 -0.206 0.000 0.818 111 A HN 0.485 nan 8.150 nan 0.000 0.443 112 Q N -1.144 118.452 119.800 -0.340 0.000 2.172 112 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 112 Q C 2.310 178.087 176.000 -0.371 0.000 0.964 112 Q CA 1.217 56.794 55.803 -0.377 0.000 0.855 112 Q CB -0.075 28.539 28.738 -0.207 0.000 0.918 112 Q HN 0.584 nan 8.270 nan 0.000 0.444 113 R N 0.101 120.381 120.500 -0.366 0.000 2.081 113 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 113 R C 2.170 178.353 176.300 -0.196 0.000 1.131 113 R CA 1.199 57.084 56.100 -0.359 0.000 0.960 113 R CB -0.044 30.004 30.300 -0.420 0.000 0.856 113 R HN -0.030 nan 8.270 nan 0.000 0.436 114 R N -0.161 120.178 120.500 -0.268 0.000 2.090 114 R HA 0.003 4.343 4.340 -0.001 0.000 0.228 114 R C 2.037 178.052 176.300 -0.474 0.000 1.110 114 R CA 1.639 57.576 56.100 -0.272 0.000 0.973 114 R CB -0.862 29.294 30.300 -0.240 0.000 0.869 114 R HN 0.325 nan 8.270 nan 0.000 0.440 115 G N -0.423 107.902 108.800 -0.792 0.000 2.480 115 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 115 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 115 G C 1.107 175.252 174.900 -1.259 0.000 1.200 115 G CA 0.924 45.047 45.100 -1.628 0.000 0.782 115 G HN 0.293 nan 8.290 nan 0.000 0.554 116 F N 1.446 121.046 119.950 -0.582 0.000 2.171 116 F HA -0.004 4.522 4.527 -0.001 0.000 0.300 116 F C 3.130 178.656 175.800 -0.457 0.000 1.090 116 F CA 1.520 59.326 58.000 -0.323 0.000 1.293 116 F CB -0.990 37.962 39.000 -0.081 0.000 1.013 116 F HN 0.051 nan 8.300 nan 0.000 0.486 117 T N 0.035 114.420 114.554 -0.281 0.000 2.746 117 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 117 T C 1.593 176.260 174.700 -0.055 0.000 1.039 117 T CA 2.142 64.125 62.100 -0.195 0.000 1.142 117 T CB -0.166 68.677 68.868 -0.043 0.000 0.866 117 T HN 0.421 nan 8.240 nan 0.000 0.444 118 K N -1.331 118.963 120.400 -0.177 0.000 2.614 118 K HA 0.170 4.490 4.320 -0.001 0.000 0.183 118 K C 1.793 178.267 176.600 -0.210 0.000 1.792 118 K CA 0.380 56.589 56.287 -0.130 0.000 1.211 118 K CB -0.449 32.015 32.500 -0.060 0.000 1.735 118 K HN 0.040 nan 8.250 nan 0.000 0.587 119 T N -0.681 113.669 114.554 -0.342 0.000 3.067 119 T HA 0.068 4.418 4.350 -0.001 0.000 0.257 119 T C 0.889 175.398 174.700 -0.318 0.000 1.105 119 T CA 0.569 62.476 62.100 -0.321 0.000 1.104 119 T CB -0.249 68.432 68.868 -0.312 0.000 0.925 119 T HN 0.225 nan 8.240 nan 0.000 0.498 120 Y N 2.404 122.428 120.300 -0.459 0.000 2.200 120 Y HA -0.029 4.521 4.550 -0.001 0.000 0.290 120 Y C 2.960 178.688 175.900 -0.285 0.000 1.137 120 Y CA 1.360 59.169 58.100 -0.485 0.000 1.163 120 Y CB -1.283 36.690 38.460 -0.812 0.000 0.988 120 Y HN 0.306 nan 8.280 nan 0.000 0.518 121 T N -0.699 113.798 114.554 -0.094 0.000 2.685 121 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 121 T C 2.110 176.869 174.700 0.098 0.000 1.034 121 T CA 1.729 63.947 62.100 0.196 0.000 1.149 121 T CB -1.112 67.896 68.868 0.233 0.000 0.860 121 T HN 0.173 nan 8.240 nan 0.000 0.449 122 V N 1.552 121.480 119.914 0.024 0.000 2.546 122 V HA -0.143 3.977 4.120 -0.001 0.000 0.254 122 V C 2.770 178.862 176.094 -0.003 0.000 1.076 122 V CA 1.908 64.211 62.300 0.005 0.000 1.087 122 V CB -1.316 30.493 31.823 -0.023 0.000 0.674 122 V HN 0.686 nan 8.190 nan 0.000 0.470 123 G N -1.772 107.025 108.800 -0.006 0.000 2.595 123 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.213 123 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.213 123 G C 1.603 176.480 174.900 -0.037 0.000 1.141 123 G CA 0.791 45.865 45.100 -0.043 0.000 0.806 123 G HN 0.519 nan 8.290 nan 0.000 0.530 124 c N 0.577 119.187 118.600 0.018 0.000 2.349 124 c HA -0.175 4.395 4.570 -0.001 0.000 0.274 124 c C 2.599 176.686 174.090 -0.006 0.000 1.178 124 c CA 1.442 57.784 56.329 0.023 0.000 1.769 124 c CB -0.998 41.569 42.510 0.095 0.000 2.047 124 c HN 0.677 nan 8.230 nan 0.000 0.448 125 E N 0.314 120.518 120.200 0.007 0.000 2.038 125 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 125 E C 2.098 178.687 176.600 -0.018 0.000 1.000 125 E CA 1.520 57.920 56.400 -0.001 0.000 0.803 125 E CB -0.034 29.671 29.700 0.009 0.000 0.750 125 E HN 0.607 nan 8.360 nan 0.000 0.448 126 E N -0.484 119.699 120.200 -0.028 0.000 2.201 126 E HA 0.045 4.394 4.350 -0.001 0.000 0.193 126 E C 0.658 177.220 176.600 -0.064 0.000 0.957 126 E CA 0.245 56.623 56.400 -0.035 0.000 0.858 126 E CB 0.203 29.886 29.700 -0.029 0.000 0.816 126 E HN 0.237 nan 8.360 nan 0.000 0.475 127 c N 1.723 120.264 118.600 -0.098 0.000 2.370 127 c HA 0.641 5.210 4.570 -0.001 0.000 0.354 127 c C 0.779 174.739 174.090 -0.216 0.000 1.218 127 c CA -0.779 55.452 56.329 -0.163 0.000 2.154 127 c CB 0.727 43.119 42.510 -0.196 0.000 2.391 127 c HN 0.305 nan 8.230 nan 0.000 0.540 128 T N -0.964 113.399 114.554 -0.318 0.000 2.893 128 T HA 0.594 4.944 4.350 -0.001 0.000 0.293 128 T C -1.028 173.451 174.700 -0.369 0.000 1.027 128 T CA -0.560 61.325 62.100 -0.358 0.000 0.988 128 T CB 1.505 70.082 68.868 -0.484 0.000 1.043 128 T HN 0.968 nan 8.240 nan 0.000 0.461 129 V N 5.312 125.052 119.914 -0.289 0.000 2.334 129 V HA 0.722 4.842 4.120 -0.001 0.000 0.281 129 V C -1.077 175.053 176.094 0.060 0.000 1.016 129 V CA -1.066 61.095 62.300 -0.232 0.000 0.832 129 V CB 0.242 31.768 31.823 -0.495 0.000 0.999 129 V HN 0.888 nan 8.190 nan 0.000 0.439 130 F N 9.722 129.710 119.950 0.064 0.000 2.410 130 F HA 0.788 5.315 4.527 -0.001 0.000 0.349 130 F C -2.444 173.564 175.800 0.347 0.000 1.117 130 F CA -2.556 55.561 58.000 0.196 0.000 1.104 130 F CB 1.830 40.965 39.000 0.226 0.000 1.122 130 F HN 0.391 nan 8.300 nan 0.000 0.483 131 P HA 0.201 nan 4.420 nan 0.000 0.286 131 P C -1.007 176.087 177.300 -0.344 0.000 1.269 131 P CA -0.361 62.760 63.100 0.034 0.000 0.787 131 P CB 0.740 32.496 31.700 0.093 0.000 0.920 132 c N 3.808 122.401 118.600 -0.012 0.000 2.401 132 c HA 0.347 4.917 4.570 -0.001 0.000 0.365 132 c C 1.880 175.954 174.090 -0.027 0.000 1.250 132 c CA -0.058 56.317 56.329 0.077 0.000 2.131 132 c CB -0.589 42.037 42.510 0.194 0.000 2.445 132 c HN 0.622 nan 8.230 nan 0.000 0.550 133 L N 0.439 121.672 121.223 0.018 0.000 2.948 133 L HA 0.350 4.689 4.340 -0.001 0.000 0.259 133 L C 0.425 177.310 176.870 0.025 0.000 1.136 133 L CA 0.148 54.983 54.840 -0.007 0.000 0.959 133 L CB -0.468 41.577 42.059 -0.023 0.000 1.370 133 L HN 0.521 nan 8.230 nan 0.000 0.552 134 S N 0.217 115.955 115.700 0.064 0.000 2.607 134 S HA 0.406 4.875 4.470 -0.001 0.000 0.303 134 S C 0.574 175.210 174.600 0.060 0.000 1.086 134 S CA -0.582 57.653 58.200 0.058 0.000 0.995 134 S CB 2.781 66.024 63.200 0.072 0.000 1.084 134 S HN 0.107 nan 8.310 nan 0.000 0.507 135 I N 2.927 123.523 120.570 0.044 0.000 2.163 135 I HA -0.042 4.128 4.170 -0.001 0.000 0.243 135 I C -0.685 175.465 176.117 0.054 0.000 1.085 135 I CA 1.196 62.521 61.300 0.041 0.000 1.347 135 I CB -0.904 37.113 38.000 0.027 0.000 1.044 135 I HN 0.584 nan 8.210 nan 0.000 0.408 136 P HA -0.038 nan 4.420 nan 0.000 0.242 136 P C 1.444 178.791 177.300 0.079 0.000 1.197 136 P CA 0.782 63.915 63.100 0.055 0.000 0.765 136 P CB -0.357 31.369 31.700 0.044 0.000 0.936 137 c N -0.402 118.263 118.600 0.108 0.000 5.884 137 c HA -0.273 4.297 4.570 -0.001 0.000 0.328 137 c C 0.073 174.270 174.090 0.177 0.000 2.433 137 c CA 2.099 58.536 56.329 0.180 0.000 2.197 137 c CB -1.722 40.918 42.510 0.216 0.000 3.236 137 c HN 0.600 nan 8.230 nan 0.000 0.261 138 K N -0.644 119.816 120.400 0.100 0.000 2.841 138 K HA 0.551 4.870 4.320 -0.001 0.000 0.298 138 K C -1.432 175.099 176.600 -0.115 0.000 1.137 138 K CA -0.162 56.116 56.287 -0.015 0.000 0.937 138 K CB -0.342 32.131 32.500 -0.045 0.000 1.377 138 K HN 0.701 nan 8.250 nan 0.000 0.390 139 L N 4.609 125.761 121.223 -0.118 0.000 2.292 139 L HA 0.479 4.819 4.340 -0.001 0.000 0.284 139 L C 0.138 176.870 176.870 -0.230 0.000 1.065 139 L CA -0.567 54.196 54.840 -0.129 0.000 0.806 139 L CB 1.428 43.440 42.059 -0.078 0.000 1.175 139 L HN 0.690 nan 8.230 nan 0.000 0.431 140 Q N 1.295 120.935 119.800 -0.267 0.000 3.017 140 Q HA 0.442 4.782 4.340 -0.001 0.000 0.299 140 Q C -0.478 175.318 176.000 -0.341 0.000 1.046 140 Q CA -0.749 54.805 55.803 -0.415 0.000 0.821 140 Q CB 1.627 30.029 28.738 -0.560 0.000 1.481 140 Q HN 0.574 nan 8.270 nan 0.000 0.494 141 S N -0.083 115.307 115.700 -0.517 0.000 2.579 141 S HA 0.157 4.627 4.470 -0.001 0.000 0.275 141 S C 1.270 175.807 174.600 -0.106 0.000 1.345 141 S CA 0.057 58.097 58.200 -0.268 0.000 1.031 141 S CB 0.380 63.434 63.200 -0.243 0.000 0.892 141 S HN 0.831 nan 8.310 nan 0.000 0.529 142 G N 0.562 109.336 108.800 -0.044 0.000 2.586 142 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.215 142 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.215 142 G C 0.926 175.836 174.900 0.016 0.000 1.128 142 G CA 0.901 45.995 45.100 -0.010 0.000 0.774 142 G HN 0.807 nan 8.290 nan 0.000 0.543 143 T N -2.570 112.028 114.554 0.074 0.000 3.163 143 T HA 0.244 4.594 4.350 -0.001 0.000 0.252 143 T C 0.302 175.058 174.700 0.094 0.000 1.056 143 T CA -0.331 61.812 62.100 0.072 0.000 0.947 143 T CB -0.119 68.799 68.868 0.083 0.000 1.016 143 T HN 0.419 nan 8.240 nan 0.000 0.554 144 H N 0.093 119.100 119.070 -0.106 0.000 2.539 144 H HA 0.410 4.965 4.556 -0.001 0.000 0.332 144 H C -0.551 174.694 175.328 -0.138 0.000 1.031 144 H CA -1.110 54.874 56.048 -0.108 0.000 1.206 144 H CB 1.188 30.901 29.762 -0.082 0.000 1.446 144 H HN 0.254 nan 8.280 nan 0.000 0.496 145 c N 4.390 122.870 118.600 -0.200 0.000 2.350 145 c HA 0.226 4.796 4.570 -0.001 0.000 0.348 145 c C 0.180 174.335 174.090 0.109 0.000 1.260 145 c CA -0.836 55.263 56.329 -0.385 0.000 1.966 145 c CB -0.115 41.501 42.510 -1.491 0.000 2.380 145 c HN 0.508 nan 8.230 nan 0.000 0.535 146 L N 3.411 124.939 121.223 0.508 0.000 2.278 146 L HA 0.235 4.574 4.340 -0.001 0.000 0.287 146 L C -0.136 177.276 176.870 0.904 0.000 1.072 146 L CA -0.075 55.157 54.840 0.653 0.000 0.819 146 L CB -0.012 42.325 42.059 0.463 0.000 1.176 146 L HN 0.719 nan 8.230 nan 0.000 0.435 147 W N 4.453 126.107 121.300 0.590 0.000 2.497 147 W HA 0.291 4.951 4.660 -0.000 0.000 0.354 147 W C 0.899 177.557 176.519 0.231 0.000 1.111 147 W CA -0.644 56.976 57.345 0.458 0.000 1.510 147 W CB 0.435 30.135 29.460 0.400 0.000 1.466 147 W HN 0.727 nan 8.180 nan 0.000 0.409 148 T N -0.237 114.458 114.554 0.235 0.000 3.092 148 T HA -0.039 4.311 4.350 -0.001 0.000 0.258 148 T C 0.951 175.610 174.700 -0.068 0.000 1.031 148 T CA 0.434 62.560 62.100 0.043 0.000 0.925 148 T CB -0.038 68.880 68.868 0.085 0.000 1.036 148 T HN 0.320 nan 8.240 nan 0.000 0.544 149 D N 0.745 121.080 120.400 -0.110 0.000 2.378 149 D HA -0.068 4.571 4.640 -0.001 0.000 0.227 149 D C 1.807 178.010 176.300 -0.161 0.000 1.012 149 D CA 0.450 54.407 54.000 -0.073 0.000 0.905 149 D CB -0.048 40.798 40.800 0.076 0.000 0.895 149 D HN 0.393 nan 8.370 nan 0.000 0.532 150 Q N -0.002 119.609 119.800 -0.315 0.000 2.165 150 Q HA 0.122 4.462 4.340 -0.001 0.000 0.197 150 Q C 1.705 177.611 176.000 -0.156 0.000 0.952 150 Q CA 0.539 56.176 55.803 -0.277 0.000 0.848 150 Q CB -0.569 27.912 28.738 -0.427 0.000 0.931 150 Q HN 0.258 nan 8.270 nan 0.000 0.470 151 L N 0.777 121.922 121.223 -0.130 0.000 2.349 151 L HA -0.032 4.308 4.340 -0.001 0.000 0.220 151 L C 1.116 177.957 176.870 -0.047 0.000 1.130 151 L CA 1.020 55.818 54.840 -0.071 0.000 0.791 151 L CB -0.435 41.599 42.059 -0.042 0.000 0.918 151 L HN 0.329 nan 8.230 nan 0.000 0.444 152 L N 1.420 122.615 121.223 -0.047 0.000 2.437 152 L HA 0.078 4.418 4.340 -0.001 0.000 0.243 152 L C 0.166 177.018 176.870 -0.031 0.000 1.346 152 L CA -0.033 54.789 54.840 -0.029 0.000 1.233 152 L CB -0.936 41.110 42.059 -0.022 0.000 1.436 152 L HN 0.427 nan 8.230 nan 0.000 0.416 153 Q N 2.038 121.819 119.800 -0.033 0.000 2.299 153 Q HA -0.224 4.116 4.340 -0.001 0.000 0.372 153 Q C 0.692 176.677 176.000 -0.025 0.000 1.233 153 Q CA 0.725 56.510 55.803 -0.030 0.000 1.223 153 Q CB -0.929 27.796 28.738 -0.020 0.000 1.452 153 Q HN 0.871 nan 8.270 nan 0.000 0.317 154 G N -0.826 107.953 108.800 -0.034 0.000 3.310 154 G HA2 0.578 4.538 3.960 -0.001 0.000 0.176 154 G HA3 0.578 4.538 3.960 -0.001 0.000 0.176 154 G C -0.316 174.568 174.900 -0.027 0.000 1.307 154 G CA 0.462 45.550 45.100 -0.021 0.000 0.935 154 G HN 0.325 nan 8.290 nan 0.000 0.628 155 S N -3.025 112.663 115.700 -0.020 0.000 3.497 155 S HA 0.320 4.789 4.470 -0.001 0.000 0.319 155 S C -0.026 174.582 174.600 0.015 0.000 1.195 155 S CA -0.273 57.921 58.200 -0.011 0.000 1.118 155 S CB 0.812 64.020 63.200 0.013 0.000 1.495 155 S HN 0.278 nan 8.310 nan 0.000 0.655 156 E N 0.324 120.566 120.200 0.070 0.000 2.489 156 E HA 0.185 4.534 4.350 -0.001 0.000 0.193 156 E C -0.157 176.541 176.600 0.164 0.000 1.057 156 E CA 0.394 56.897 56.400 0.172 0.000 0.866 156 E CB 0.163 29.962 29.700 0.165 0.000 0.916 156 E HN 0.145 nan 8.360 nan 0.000 0.500 157 K N 0.025 120.485 120.400 0.100 0.000 2.675 157 K HA 0.193 4.513 4.320 -0.001 0.000 0.213 157 K C 0.243 176.897 176.600 0.091 0.000 1.074 157 K CA -0.193 56.141 56.287 0.079 0.000 1.172 157 K CB 0.836 33.367 32.500 0.052 0.000 0.927 157 K HN 0.005 nan 8.250 nan 0.000 0.471 158 G N -0.733 108.141 108.800 0.123 0.000 2.580 158 G HA2 0.079 4.038 3.960 -0.001 0.000 0.278 158 G HA3 0.079 4.038 3.960 -0.001 0.000 0.278 158 G C 0.485 175.502 174.900 0.194 0.000 1.212 158 G CA -0.617 44.574 45.100 0.150 0.000 0.939 158 G HN 0.220 nan 8.290 nan 0.000 0.513 159 F N -0.002 120.013 119.950 0.109 0.000 2.065 159 F HA -0.211 4.315 4.527 -0.000 0.000 0.298 159 F C 2.974 178.875 175.800 0.168 0.000 1.112 159 F CA 2.460 60.562 58.000 0.169 0.000 1.212 159 F CB -0.210 38.832 39.000 0.071 0.000 0.975 159 F HN 0.574 nan 8.300 nan 0.000 0.476 160 Q N -0.829 119.031 119.800 0.099 0.000 2.030 160 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 160 Q C 2.482 178.506 176.000 0.041 0.000 0.986 160 Q CA 2.035 57.814 55.803 -0.040 0.000 0.843 160 Q CB -0.723 27.983 28.738 -0.053 0.000 0.904 160 Q HN 0.423 nan 8.270 nan 0.000 0.420 161 S N 0.173 115.941 115.700 0.113 0.000 2.382 161 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 161 S C 1.748 176.211 174.600 -0.229 0.000 1.027 161 S CA 1.040 59.135 58.200 -0.175 0.000 0.991 161 S CB 0.009 63.270 63.200 0.102 0.000 0.823 161 S HN 0.272 nan 8.310 nan 0.000 0.469 162 R N -1.238 119.127 120.500 -0.226 0.000 2.276 162 R HA 0.144 4.483 4.340 -0.001 0.000 0.196 162 R C 1.102 176.939 176.300 -0.771 0.000 0.961 162 R CA 0.930 56.756 56.100 -0.456 0.000 1.024 162 R CB -0.081 29.913 30.300 -0.511 0.000 0.940 162 R HN 0.579 nan 8.270 nan 0.000 0.480 163 H N -1.813 117.034 119.070 -0.373 0.000 3.580 163 H HA 0.198 4.753 4.556 -0.001 0.000 0.245 163 H C -0.461 174.719 175.328 -0.247 0.000 1.015 163 H CA -0.367 55.431 56.048 -0.417 0.000 1.113 163 H CB 0.619 29.883 29.762 -0.831 0.000 1.469 163 H HN -0.138 nan 8.280 nan 0.000 0.554 164 L N 0.948 122.151 121.223 -0.033 0.000 2.375 164 L HA 0.729 5.069 4.340 -0.001 0.000 0.268 164 L C -0.069 177.046 176.870 0.409 0.000 1.058 164 L CA -0.530 54.431 54.840 0.202 0.000 0.803 164 L CB 1.390 43.561 42.059 0.188 0.000 1.212 164 L HN 0.212 nan 8.230 nan 0.000 0.451 165 A N 0.300 123.357 122.820 0.395 0.000 2.549 165 A HA 0.496 4.816 4.320 -0.001 0.000 0.297 165 A C -1.254 176.342 177.584 0.019 0.000 1.061 165 A CA -0.531 51.639 52.037 0.222 0.000 0.690 165 A CB 1.398 20.481 19.000 0.138 0.000 1.287 165 A HN 0.678 nan 8.150 nan 0.000 0.402 166 c N 3.888 122.309 118.600 -0.299 0.000 2.158 166 c HA 0.625 5.195 4.570 -0.001 0.000 0.350 166 c C -0.637 173.310 174.090 -0.238 0.000 1.064 166 c CA -0.390 55.653 56.329 -0.477 0.000 1.507 166 c CB -2.235 39.821 42.510 -0.757 0.000 1.934 166 c HN 0.637 nan 8.230 nan 0.000 0.479 167 L N 8.510 129.649 121.223 -0.139 0.000 2.334 167 L HA 0.638 4.978 4.340 -0.001 0.000 0.275 167 L C -1.769 175.055 176.870 -0.077 0.000 1.036 167 L CA -2.379 52.411 54.840 -0.084 0.000 0.807 167 L CB 1.418 43.451 42.059 -0.043 0.000 1.231 167 L HN 0.436 nan 8.230 nan 0.000 0.438 168 P HA 0.235 nan 4.420 nan 0.000 0.275 168 P C -0.193 177.090 177.300 -0.029 0.000 1.228 168 P CA -0.221 62.852 63.100 -0.046 0.000 0.786 168 P CB 1.455 33.133 31.700 -0.036 0.000 0.927 169 R N 0.800 121.287 120.500 -0.022 0.000 2.310 169 R HA 0.144 4.484 4.340 -0.001 0.000 0.199 169 R C 0.484 176.779 176.300 -0.008 0.000 0.891 169 R CA 0.452 56.546 56.100 -0.010 0.000 1.060 169 R CB 0.695 30.993 30.300 -0.004 0.000 1.188 169 R HN 0.682 nan 8.270 nan 0.000 0.607 170 E N 0.407 120.602 120.200 -0.009 0.000 2.396 170 E HA 0.277 4.627 4.350 -0.001 0.000 0.280 170 E C -2.970 173.626 176.600 -0.008 0.000 1.065 170 E CA -2.116 54.280 56.400 -0.007 0.000 0.831 170 E CB 1.765 31.463 29.700 -0.003 0.000 1.272 170 E HN -0.237 nan 8.360 nan 0.000 0.443 171 P HA 0.031 nan 4.420 nan 0.000 0.263 171 P C 0.735 178.033 177.300 -0.004 0.000 1.195 171 P CA 1.654 64.751 63.100 -0.005 0.000 0.762 171 P CB 0.689 32.388 31.700 -0.003 0.000 0.799 172 G N 1.963 110.761 108.800 -0.004 0.000 2.234 172 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.235 172 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.235 172 G C -0.472 174.426 174.900 -0.004 0.000 0.997 172 G CA 0.145 45.243 45.100 -0.002 0.000 0.623 172 G HN 0.655 nan 8.290 nan 0.000 0.514 173 L N 1.208 122.427 121.223 -0.008 0.000 2.381 173 L HA 0.863 5.203 4.340 -0.001 0.000 0.274 173 L C -0.291 176.565 176.870 -0.024 0.000 0.988 173 L CA -0.964 53.869 54.840 -0.011 0.000 0.824 173 L CB 1.771 43.826 42.059 -0.006 0.000 1.263 173 L HN 0.269 nan 8.230 nan 0.000 0.410 174 c N 2.040 120.616 118.600 -0.040 0.000 2.707 174 c HA 0.945 5.515 4.570 -0.001 0.000 0.313 174 c C -0.198 173.841 174.090 -0.086 0.000 1.209 174 c CA -0.268 56.016 56.329 -0.076 0.000 1.635 174 c CB 2.289 44.727 42.510 -0.119 0.000 2.206 174 c HN 0.935 nan 8.230 nan 0.000 0.485 175 T N 0.182 114.678 114.554 -0.096 0.000 2.894 175 T HA 0.336 4.685 4.350 -0.001 0.000 0.309 175 T C -1.327 173.350 174.700 -0.039 0.000 1.208 175 T CA -0.359 61.711 62.100 -0.051 0.000 1.016 175 T CB 0.757 69.642 68.868 0.028 0.000 1.192 175 T HN 0.651 nan 8.240 nan 0.000 0.491 176 W N 2.579 123.895 121.300 0.027 0.000 2.381 176 W HA 0.368 5.028 4.660 -0.000 0.000 0.321 176 W C 0.733 177.275 176.519 0.039 0.000 1.407 176 W CA -0.155 57.211 57.345 0.034 0.000 1.274 176 W CB 0.332 29.837 29.460 0.075 0.000 1.310 176 W HN 0.410 nan 8.180 nan 0.000 0.551 177 Q N 2.232 122.207 119.800 0.291 0.000 2.423 177 Q HA 0.313 4.652 4.340 -0.001 0.000 0.278 177 Q C -0.554 175.540 176.000 0.157 0.000 1.097 177 Q CA -1.137 54.770 55.803 0.175 0.000 0.809 177 Q CB 2.262 31.052 28.738 0.087 0.000 1.391 177 Q HN 0.324 nan 8.270 nan 0.000 0.428 178 S N 1.184 116.951 115.700 0.112 0.000 2.531 178 S HA 0.177 4.646 4.470 -0.001 0.000 0.279 178 S C 0.768 175.380 174.600 0.021 0.000 1.305 178 S CA -0.263 57.982 58.200 0.075 0.000 1.058 178 S CB 0.266 63.510 63.200 0.073 0.000 0.899 178 S HN 0.626 nan 8.310 nan 0.000 0.493 179 L N 4.032 125.247 121.223 -0.013 0.000 2.270 179 L HA 0.246 4.585 4.340 -0.001 0.000 0.210 179 L C 1.442 178.269 176.870 -0.073 0.000 1.104 179 L CA 0.119 54.907 54.840 -0.086 0.000 0.804 179 L CB -0.355 41.602 42.059 -0.170 0.000 0.937 179 L HN 0.794 nan 8.230 nan 0.000 0.450 180 R N 0.528 121.012 120.500 -0.027 0.000 2.185 180 R HA -0.233 4.106 4.340 -0.001 0.000 0.233 180 R C -0.543 175.736 176.300 -0.034 0.000 1.342 180 R CA 0.913 57.006 56.100 -0.011 0.000 1.287 180 R CB -0.140 30.159 30.300 -0.002 0.000 3.422 180 R HN 0.323 nan 8.270 nan 0.000 0.285 181 S N 0.000 115.689 115.700 -0.018 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 181 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 181 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517