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 2gbz_1_A DATA FIRST_RESID 8 DATA SEQUENCE NDRLIWIDLE MTGLDTDRDS IIEIATIVTD AQLNVLAEGP ELAIAHSLET DATA SEQUENCE LEAMDEWNRN QHRRSGLWQR VLDSQVTHAQ AEAQTVAFLG EWIRAGASPM DATA SEQUENCE CGNSICQDRR FLHRQMSRLE RYFHYRNLDV STIKELARRW APAVASGFAK DATA SEQUENCE SSAHTALSDV RDSIDELRHY RQFMGTLGG 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.528 175.510 0.029 0.000 1.280 8 N CA 0.000 53.059 53.050 0.015 0.000 0.885 8 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 9 D N -0.477 119.937 120.400 0.023 0.000 3.028 9 D HA -0.114 4.526 4.640 0.000 0.000 0.207 9 D C -0.717 175.618 176.300 0.058 0.000 1.100 9 D CA 1.135 55.156 54.000 0.036 0.000 0.995 9 D CB -0.729 40.094 40.800 0.038 0.000 1.108 9 D HN 0.487 nan 8.370 nan 0.000 0.421 10 R N -0.267 120.271 120.500 0.063 0.000 2.686 10 R HA 0.730 5.071 4.340 0.000 0.000 0.286 10 R C -0.358 175.992 176.300 0.085 0.000 0.969 10 R CA -0.742 55.412 56.100 0.090 0.000 0.898 10 R CB 1.909 32.277 30.300 0.113 0.000 1.183 10 R HN -0.048 nan 8.270 nan 0.000 0.456 11 L N 3.631 124.929 121.223 0.126 0.000 2.346 11 L HA 0.592 4.932 4.340 0.000 0.000 0.274 11 L C -0.372 176.591 176.870 0.155 0.000 1.007 11 L CA -0.887 54.012 54.840 0.098 0.000 0.818 11 L CB 1.943 44.073 42.059 0.117 0.000 1.284 11 L HN 0.457 nan 8.230 nan 0.000 0.424 12 I N 1.167 121.789 120.570 0.087 0.000 2.330 12 I HA 0.236 4.406 4.170 0.000 0.000 0.289 12 I C -1.040 175.157 176.117 0.132 0.000 1.001 12 I CA -0.236 61.189 61.300 0.209 0.000 1.193 12 I CB 0.938 39.095 38.000 0.261 0.000 1.345 12 I HN 0.436 nan 8.210 nan 0.000 0.461 13 W N 7.434 128.838 121.300 0.173 0.000 2.496 13 W HA 0.722 5.371 4.660 -0.018 0.000 0.327 13 W C -0.206 176.401 176.519 0.147 0.000 1.086 13 W CA -0.451 56.973 57.345 0.131 0.000 1.222 13 W CB 1.270 30.774 29.460 0.074 0.000 1.304 13 W HN 0.239 nan 8.180 nan 0.000 0.547 14 I N 2.057 122.800 120.570 0.288 0.000 2.913 14 I HA 0.410 4.580 4.170 0.000 0.000 0.302 14 I C -1.758 174.447 176.117 0.147 0.000 1.246 14 I CA -0.631 60.795 61.300 0.211 0.000 1.010 14 I CB 2.334 40.450 38.000 0.194 0.000 1.259 14 I HN 0.392 nan 8.210 nan 0.000 0.434 15 D N 5.381 125.851 120.400 0.118 0.000 2.753 15 D HA 0.683 5.324 4.640 0.000 0.000 0.224 15 D C -1.789 174.544 176.300 0.054 0.000 1.213 15 D CA -0.200 53.850 54.000 0.083 0.000 0.833 15 D CB 2.174 43.030 40.800 0.093 0.000 1.607 15 D HN 0.458 nan 8.370 nan 0.000 0.463 16 L N 1.209 122.445 121.223 0.022 0.000 2.350 16 L HA 0.649 4.990 4.340 0.000 0.000 0.260 16 L C -0.352 176.492 176.870 -0.044 0.000 1.015 16 L CA -1.062 53.770 54.840 -0.014 0.000 0.821 16 L CB 2.079 44.111 42.059 -0.046 0.000 1.370 16 L HN 0.245 nan 8.230 nan 0.000 0.416 17 E N 1.722 121.883 120.200 -0.064 0.000 2.212 17 E HA 0.729 5.079 4.350 0.000 0.000 0.268 17 E C -1.176 175.321 176.600 -0.171 0.000 0.902 17 E CA -0.614 55.748 56.400 -0.063 0.000 0.779 17 E CB 2.542 32.212 29.700 -0.050 0.000 1.172 17 E HN 0.382 nan 8.360 nan 0.000 0.409 18 M N -0.239 119.256 119.600 -0.175 0.000 2.691 18 M HA 0.256 4.736 4.480 0.000 0.000 0.293 18 M C 1.215 177.444 176.300 -0.118 0.000 1.259 18 M CA -0.614 54.531 55.300 -0.259 0.000 0.827 18 M CB 1.388 33.661 32.600 -0.546 0.000 1.753 18 M HN 0.431 nan 8.290 nan 0.000 0.465 19 T N -2.541 111.943 114.554 -0.116 0.000 2.951 19 T HA 0.413 4.763 4.350 0.000 0.000 0.268 19 T C 0.781 175.499 174.700 0.029 0.000 1.073 19 T CA 0.765 62.827 62.100 -0.063 0.000 1.134 19 T CB -0.340 68.478 68.868 -0.084 0.000 0.884 19 T HN 0.868 nan 8.240 nan 0.000 0.479 20 G N -0.190 108.652 108.800 0.071 0.000 2.570 20 G HA2 0.524 4.484 3.960 0.000 0.000 0.310 20 G HA3 0.524 4.484 3.960 0.000 0.000 0.310 20 G C -0.395 174.631 174.900 0.210 0.000 1.266 20 G CA -0.638 44.544 45.100 0.137 0.000 0.825 20 G HN 0.186 nan 8.290 nan 0.000 0.483 21 L N 0.070 121.440 121.223 0.246 0.000 2.590 21 L HA 0.268 4.608 4.340 0.000 0.000 0.227 21 L C 0.425 177.474 176.870 0.298 0.000 1.099 21 L CA -0.057 54.954 54.840 0.284 0.000 0.872 21 L CB 0.411 42.596 42.059 0.211 0.000 1.088 21 L HN 0.353 nan 8.230 nan 0.000 0.479 22 D N 1.184 121.725 120.400 0.234 0.000 2.359 22 D HA -0.034 4.606 4.640 0.000 0.000 0.250 22 D C 1.464 177.739 176.300 -0.042 0.000 1.264 22 D CA 0.148 54.210 54.000 0.103 0.000 0.911 22 D CB 1.271 42.115 40.800 0.073 0.000 1.056 22 D HN 0.133 nan 8.370 nan 0.000 0.499 23 T N 0.433 114.836 114.554 -0.251 0.000 3.077 23 T HA -0.134 4.216 4.350 0.000 0.000 0.269 23 T C 0.894 175.276 174.700 -0.529 0.000 1.146 23 T CA 0.835 62.468 62.100 -0.778 0.000 1.091 23 T CB 0.189 68.769 68.868 -0.481 0.000 0.892 23 T HN 0.279 nan 8.240 nan 0.000 0.533 24 D N 0.562 120.814 120.400 -0.247 0.000 2.379 24 D HA 0.106 4.746 4.640 0.000 0.000 0.218 24 D C 2.335 178.582 176.300 -0.090 0.000 1.006 24 D CA 0.363 54.276 54.000 -0.146 0.000 0.893 24 D CB 0.268 41.021 40.800 -0.079 0.000 1.019 24 D HN 0.350 nan 8.370 nan 0.000 0.503 25 R N 0.563 121.037 120.500 -0.044 0.000 2.191 25 R HA 0.143 4.483 4.340 0.000 0.000 0.196 25 R C 0.485 176.831 176.300 0.076 0.000 0.991 25 R CA 0.052 56.161 56.100 0.015 0.000 1.075 25 R CB -0.117 30.200 30.300 0.028 0.000 1.040 25 R HN 0.098 nan 8.270 nan 0.000 0.526 26 D N 1.381 121.871 120.400 0.150 0.000 2.363 26 D HA 0.080 4.720 4.640 0.000 0.000 0.240 26 D C -0.229 176.303 176.300 0.386 0.000 1.236 26 D CA 0.476 54.641 54.000 0.275 0.000 0.927 26 D CB 1.066 42.094 40.800 0.379 0.000 1.150 26 D HN -0.121 nan 8.370 nan 0.000 0.458 27 S N -0.371 115.491 115.700 0.270 0.000 2.568 27 S HA 0.510 4.981 4.470 0.000 0.000 0.293 27 S C -0.377 174.299 174.600 0.126 0.000 1.089 27 S CA -0.807 57.555 58.200 0.270 0.000 0.945 27 S CB 0.745 64.158 63.200 0.354 0.000 1.077 27 S HN 0.265 nan 8.310 nan 0.000 0.485 28 I N 4.764 125.483 120.570 0.248 0.000 2.452 28 I HA 0.192 4.362 4.170 0.000 0.000 0.287 28 I C 1.055 177.260 176.117 0.146 0.000 1.079 28 I CA 0.076 61.453 61.300 0.129 0.000 1.387 28 I CB 0.757 38.898 38.000 0.235 0.000 1.404 28 I HN 0.681 nan 8.210 nan 0.000 0.522 29 I N 1.993 122.501 120.570 -0.103 0.000 4.035 29 I HA 0.402 4.573 4.170 0.000 0.000 0.321 29 I C 0.529 176.584 176.117 -0.103 0.000 1.289 29 I CA 0.122 61.312 61.300 -0.184 0.000 1.236 29 I CB 0.374 38.118 38.000 -0.427 0.000 1.076 29 I HN 0.558 nan 8.210 nan 0.000 0.418 30 E N 1.507 121.663 120.200 -0.074 0.000 2.372 30 E HA 0.616 4.966 4.350 0.000 0.000 0.279 30 E C -1.824 174.772 176.600 -0.006 0.000 0.946 30 E CA -0.775 55.600 56.400 -0.041 0.000 0.769 30 E CB 3.389 33.058 29.700 -0.051 0.000 1.230 30 E HN 0.285 nan 8.360 nan 0.000 0.442 31 I N 1.937 122.513 120.570 0.010 0.000 2.827 31 I HA 0.846 5.016 4.170 0.000 0.000 0.298 31 I C -2.041 174.088 176.117 0.020 0.000 1.235 31 I CA -0.519 60.800 61.300 0.032 0.000 1.021 31 I CB 1.933 39.969 38.000 0.061 0.000 1.259 31 I HN 0.689 nan 8.210 nan 0.000 0.427 32 A N 3.454 126.295 122.820 0.035 0.000 2.574 32 A HA 0.818 5.138 4.320 0.000 0.000 0.297 32 A C -0.925 176.693 177.584 0.056 0.000 1.062 32 A CA -0.235 51.809 52.037 0.012 0.000 0.686 32 A CB 1.816 20.819 19.000 0.005 0.000 1.285 32 A HN 0.754 nan 8.150 nan 0.000 0.403 33 T N -0.963 113.605 114.554 0.023 0.000 2.896 33 T HA 0.838 5.189 4.350 0.000 0.000 0.297 33 T C -0.714 174.042 174.700 0.092 0.000 1.108 33 T CA -0.570 61.604 62.100 0.124 0.000 1.004 33 T CB 1.284 70.275 68.868 0.205 0.000 1.159 33 T HN 0.695 nan 8.240 nan 0.000 0.499 34 I N 1.171 121.870 120.570 0.215 0.000 2.692 34 I HA 0.473 4.644 4.170 0.000 0.000 0.293 34 I C -1.102 175.163 176.117 0.246 0.000 1.200 34 I CA -1.295 60.105 61.300 0.167 0.000 1.036 34 I CB 2.689 40.730 38.000 0.069 0.000 1.258 34 I HN 0.468 nan 8.210 nan 0.000 0.421 35 V N 4.147 124.127 119.914 0.109 0.000 2.398 35 V HA 0.570 4.690 4.120 0.000 0.000 0.286 35 V C 0.223 176.302 176.094 -0.024 0.000 1.026 35 V CA -0.311 62.006 62.300 0.028 0.000 0.868 35 V CB 1.793 33.456 31.823 -0.266 0.000 0.982 35 V HN 0.896 nan 8.190 nan 0.000 0.443 36 T N 0.356 114.982 114.554 0.120 0.000 2.926 36 T HA 0.663 5.013 4.350 0.000 0.000 0.289 36 T C -0.583 174.179 174.700 0.103 0.000 1.054 36 T CA -0.883 61.260 62.100 0.072 0.000 1.015 36 T CB 2.023 70.948 68.868 0.095 0.000 1.167 36 T HN 0.647 nan 8.240 nan 0.000 0.526 37 D N 0.375 120.819 120.400 0.074 0.000 2.478 37 D HA 0.488 5.128 4.640 0.000 0.000 0.269 37 D C 1.559 177.921 176.300 0.104 0.000 1.232 37 D CA -0.398 53.652 54.000 0.083 0.000 1.059 37 D CB 0.007 40.845 40.800 0.063 0.000 1.104 37 D HN 0.677 nan 8.370 nan 0.000 0.566 38 A N -1.051 121.819 122.820 0.083 0.000 2.121 38 A HA -0.141 4.179 4.320 0.000 0.000 0.218 38 A C 1.626 179.258 177.584 0.080 0.000 1.154 38 A CA 0.953 53.039 52.037 0.081 0.000 0.679 38 A CB -0.534 18.498 19.000 0.053 0.000 0.795 38 A HN 0.407 nan 8.150 nan 0.000 0.458 39 Q N -0.785 119.052 119.800 0.063 0.000 2.280 39 Q HA 0.334 4.674 4.340 0.000 0.000 0.202 39 Q C 0.175 176.199 176.000 0.040 0.000 0.903 39 Q CA 0.020 55.850 55.803 0.046 0.000 0.948 39 Q CB 0.016 28.771 28.738 0.028 0.000 1.058 39 Q HN 0.701 nan 8.270 nan 0.000 0.493 40 L N 0.023 121.283 121.223 0.063 0.000 4.351 40 L HA -0.232 4.108 4.340 0.000 0.000 0.410 40 L C -0.419 176.426 176.870 -0.040 0.000 1.150 40 L CA 0.090 54.942 54.840 0.020 0.000 0.961 40 L CB -1.797 40.257 42.059 -0.009 0.000 2.130 40 L HN 0.257 nan 8.230 nan 0.000 0.787 41 N N 0.748 119.439 118.700 -0.014 0.000 2.472 41 N HA 0.382 5.122 4.740 0.000 0.000 0.277 41 N C 0.169 175.649 175.510 -0.049 0.000 1.081 41 N CA -0.298 52.733 53.050 -0.031 0.000 0.973 41 N CB 1.878 40.360 38.487 -0.008 0.000 1.105 41 N HN -0.077 nan 8.380 nan 0.000 0.470 42 V N 3.539 123.407 119.914 -0.076 0.000 2.521 42 V HA 0.034 4.154 4.120 0.000 0.000 0.286 42 V C 1.657 177.691 176.094 -0.099 0.000 1.034 42 V CA 0.139 62.381 62.300 -0.098 0.000 1.045 42 V CB 0.362 32.123 31.823 -0.102 0.000 0.974 42 V HN 0.578 nan 8.190 nan 0.000 0.480 43 L N 3.775 124.896 121.223 -0.170 0.000 2.425 43 L HA 0.568 4.908 4.340 0.000 0.000 0.215 43 L C 0.804 177.410 176.870 -0.440 0.000 1.065 43 L CA 0.776 55.459 54.840 -0.260 0.000 0.842 43 L CB 0.220 42.078 42.059 -0.336 0.000 1.033 43 L HN 0.776 nan 8.230 nan 0.000 0.474 44 A N 0.031 122.587 122.820 -0.439 0.000 2.590 44 A HA 0.486 4.806 4.320 0.000 0.000 0.296 44 A C -1.378 176.176 177.584 -0.050 0.000 1.050 44 A CA -0.635 51.233 52.037 -0.282 0.000 0.697 44 A CB 0.925 19.560 19.000 -0.608 0.000 1.277 44 A HN 0.072 nan 8.150 nan 0.000 0.411 45 E N 1.012 121.197 120.200 -0.024 0.000 2.175 45 E HA 0.509 4.859 4.350 0.000 0.000 0.278 45 E C 0.585 176.901 176.600 -0.474 0.000 0.969 45 E CA -0.460 55.861 56.400 -0.132 0.000 0.796 45 E CB 1.958 31.592 29.700 -0.110 0.000 1.104 45 E HN 0.833 nan 8.360 nan 0.000 0.395 46 G N 3.162 111.443 108.800 -0.865 0.000 2.563 46 G HA2 0.285 4.245 3.960 0.000 0.000 0.283 46 G HA3 0.285 4.245 3.960 0.000 0.000 0.283 46 G C -2.183 172.287 174.900 -0.717 0.000 1.309 46 G CA -0.984 43.085 45.100 -1.718 0.000 1.022 46 G HN 0.347 nan 8.290 nan 0.000 0.501 47 P HA 0.143 nan 4.420 nan 0.000 0.271 47 P C -0.777 176.431 177.300 -0.153 0.000 1.216 47 P CA 0.046 63.005 63.100 -0.235 0.000 0.776 47 P CB 1.436 33.054 31.700 -0.136 0.000 0.881 48 E N 3.087 123.226 120.200 -0.102 0.000 2.073 48 E HA 0.321 4.671 4.350 0.000 0.000 0.269 48 E C -1.070 175.506 176.600 -0.040 0.000 0.917 48 E CA -0.623 55.740 56.400 -0.061 0.000 0.757 48 E CB 0.365 30.035 29.700 -0.051 0.000 1.111 48 E HN 0.282 nan 8.360 nan 0.000 0.410 49 L N 2.744 123.949 121.223 -0.029 0.000 2.346 49 L HA 0.626 4.966 4.340 0.000 0.000 0.276 49 L C 0.090 176.945 176.870 -0.025 0.000 1.006 49 L CA -0.862 53.962 54.840 -0.025 0.000 0.817 49 L CB 1.089 43.134 42.059 -0.023 0.000 1.272 49 L HN 0.544 nan 8.230 nan 0.000 0.421 50 A N 4.258 127.060 122.820 -0.031 0.000 2.306 50 A HA 0.803 5.124 4.320 0.000 0.000 0.314 50 A C -0.267 177.289 177.584 -0.047 0.000 1.164 50 A CA -0.408 51.605 52.037 -0.039 0.000 0.822 50 A CB 0.588 19.567 19.000 -0.035 0.000 1.130 50 A HN 0.649 nan 8.150 nan 0.000 0.496 51 I N 2.052 122.596 120.570 -0.042 0.000 2.354 51 I HA 0.394 4.565 4.170 0.000 0.000 0.292 51 I C 0.886 176.998 176.117 -0.008 0.000 0.989 51 I CA -0.475 60.776 61.300 -0.083 0.000 1.188 51 I CB 1.723 39.609 38.000 -0.190 0.000 1.342 51 I HN 0.762 nan 8.210 nan 0.000 0.457 52 A N 5.861 128.599 122.820 -0.137 0.000 2.573 52 A HA 0.087 4.407 4.320 0.000 0.000 0.250 52 A C -0.609 176.795 177.584 -0.300 0.000 1.049 52 A CA 0.921 52.868 52.037 -0.150 0.000 0.767 52 A CB -0.610 18.296 19.000 -0.158 0.000 0.965 52 A HN 0.779 nan 8.150 nan 0.000 0.514 53 H N 0.319 119.301 119.070 -0.148 0.000 2.980 53 H HA 0.532 5.089 4.556 0.001 0.000 0.367 53 H C 0.200 175.441 175.328 -0.145 0.000 1.206 53 H CA 0.174 56.140 56.048 -0.136 0.000 1.126 53 H CB 1.678 31.345 29.762 -0.158 0.000 1.838 53 H HN 0.762 nan 8.280 nan 0.000 0.552 54 S N 1.818 117.512 115.700 -0.010 0.000 2.592 54 S HA 0.052 4.522 4.470 0.000 0.000 0.271 54 S C 1.267 175.808 174.600 -0.097 0.000 1.326 54 S CA -0.805 57.365 58.200 -0.049 0.000 1.024 54 S CB 0.787 63.968 63.200 -0.032 0.000 0.921 54 S HN 0.637 nan 8.310 nan 0.000 0.527 55 L N 0.893 122.059 121.223 -0.096 0.000 2.127 55 L HA -0.115 4.225 4.340 0.000 0.000 0.211 55 L C 2.367 179.185 176.870 -0.086 0.000 1.089 55 L CA 2.100 56.870 54.840 -0.118 0.000 0.757 55 L CB -1.284 40.770 42.059 -0.008 0.000 0.899 55 L HN 1.029 nan 8.230 nan 0.000 0.434 56 E N -0.847 119.328 120.200 -0.042 0.000 2.110 56 E HA -0.196 4.154 4.350 0.000 0.000 0.193 56 E C 1.820 178.397 176.600 -0.037 0.000 0.988 56 E CA 1.836 58.225 56.400 -0.018 0.000 0.804 56 E CB 0.224 29.921 29.700 -0.006 0.000 0.745 56 E HN 0.515 nan 8.360 nan 0.000 0.458 57 T N 1.369 115.889 114.554 -0.057 0.000 2.821 57 T HA -0.076 4.274 4.350 0.000 0.000 0.267 57 T C 1.959 176.580 174.700 -0.131 0.000 1.046 57 T CA 0.693 62.759 62.100 -0.056 0.000 1.139 57 T CB -0.080 68.788 68.868 -0.001 0.000 0.871 57 T HN 0.137 nan 8.240 nan 0.000 0.454 58 L N 0.681 121.743 121.223 -0.268 0.000 2.056 58 L HA -0.062 4.279 4.340 0.000 0.000 0.207 58 L C 2.586 179.353 176.870 -0.172 0.000 1.078 58 L CA 1.425 55.984 54.840 -0.468 0.000 0.749 58 L CB -0.555 40.767 42.059 -1.228 0.000 0.901 58 L HN 0.300 nan 8.230 nan 0.000 0.433 59 E N 0.096 120.290 120.200 -0.010 0.000 2.347 59 E HA -0.112 4.238 4.350 0.000 0.000 0.196 59 E C 2.014 178.655 176.600 0.067 0.000 1.008 59 E CA 0.709 57.214 56.400 0.176 0.000 0.852 59 E CB -0.015 29.789 29.700 0.173 0.000 0.783 59 E HN 0.462 nan 8.360 nan 0.000 0.505 60 A N 0.543 123.368 122.820 0.008 0.000 2.208 60 A HA 0.043 4.363 4.320 0.000 0.000 0.209 60 A C 1.122 178.689 177.584 -0.028 0.000 1.161 60 A CA 0.146 52.178 52.037 -0.007 0.000 0.782 60 A CB -0.172 18.822 19.000 -0.010 0.000 0.816 60 A HN 0.103 nan 8.150 nan 0.000 0.477 61 M N 0.133 119.714 119.600 -0.030 0.000 2.103 61 M HA 0.101 4.581 4.480 0.000 0.000 0.291 61 M C 0.318 176.519 176.300 -0.165 0.000 1.216 61 M CA -0.251 55.005 55.300 -0.072 0.000 1.132 61 M CB 0.100 32.682 32.600 -0.030 0.000 1.396 61 M HN 0.258 nan 8.290 nan 0.000 0.479 62 D N 0.607 120.801 120.400 -0.343 0.000 2.002 62 D HA -0.058 4.582 4.640 0.000 0.000 0.260 62 D C 0.809 176.753 176.300 -0.592 0.000 1.159 62 D CA 0.660 54.273 54.000 -0.646 0.000 0.961 62 D CB 0.254 40.209 40.800 -1.407 0.000 1.222 62 D HN 0.505 nan 8.370 nan 0.000 0.500 63 E N -0.877 118.812 120.200 -0.852 0.000 2.207 63 E HA 0.039 4.390 4.350 0.000 0.000 0.197 63 E C 2.005 178.448 176.600 -0.263 0.000 0.914 63 E CA 0.217 56.394 56.400 -0.373 0.000 0.914 63 E CB -0.709 28.905 29.700 -0.142 0.000 0.893 63 E HN 0.557 nan 8.360 nan 0.000 0.479 64 W N 2.071 123.359 121.300 -0.020 0.000 2.338 64 W HA -0.073 4.588 4.660 0.001 0.000 0.304 64 W C 1.486 177.952 176.519 -0.088 0.000 1.212 64 W CA 0.955 58.270 57.345 -0.050 0.000 1.264 64 W CB -0.927 28.507 29.460 -0.043 0.000 1.142 64 W HN -0.071 nan 8.180 nan 0.000 0.512 65 N N 1.291 119.745 118.700 -0.410 0.000 2.025 65 N HA -0.186 4.554 4.740 0.000 0.000 0.194 65 N C 1.820 177.234 175.510 -0.161 0.000 1.044 65 N CA 2.304 55.195 53.050 -0.266 0.000 0.851 65 N CB -0.707 37.640 38.487 -0.233 0.000 1.036 65 N HN 0.337 nan 8.380 nan 0.000 0.422 66 R N 0.796 121.263 120.500 -0.056 0.000 2.096 66 R HA -0.098 4.242 4.340 0.000 0.000 0.240 66 R C 1.889 178.184 176.300 -0.009 0.000 1.139 66 R CA 1.621 57.791 56.100 0.117 0.000 0.952 66 R CB -0.450 29.892 30.300 0.070 0.000 0.854 66 R HN 0.344 nan 8.270 nan 0.000 0.436 67 N N 0.387 119.040 118.700 -0.078 0.000 2.084 67 N HA -0.212 4.528 4.740 0.000 0.000 0.190 67 N C 1.790 177.240 175.510 -0.101 0.000 1.030 67 N CA 1.188 54.181 53.050 -0.094 0.000 0.849 67 N CB -0.191 38.263 38.487 -0.055 0.000 1.012 67 N HN 0.113 nan 8.380 nan 0.000 0.423 68 Q N 0.457 120.182 119.800 -0.126 0.000 2.030 68 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 68 Q C 1.501 177.417 176.000 -0.139 0.000 0.986 68 Q CA 1.725 57.421 55.803 -0.179 0.000 0.843 68 Q CB -0.401 28.191 28.738 -0.244 0.000 0.904 68 Q HN 0.541 nan 8.270 nan 0.000 0.420 69 H N -0.446 118.658 119.070 0.056 0.000 2.457 69 H HA 0.046 4.601 4.556 -0.000 0.000 0.294 69 H C 2.003 177.404 175.328 0.121 0.000 1.064 69 H CA 1.206 57.319 56.048 0.110 0.000 1.330 69 H CB 0.119 29.994 29.762 0.187 0.000 1.395 69 H HN 0.203 nan 8.280 nan 0.000 0.541 70 R N 0.722 121.299 120.500 0.129 0.000 2.062 70 R HA -0.041 4.299 4.340 0.000 0.000 0.231 70 R C 2.432 178.693 176.300 -0.064 0.000 1.136 70 R CA 0.572 56.638 56.100 -0.057 0.000 0.948 70 R CB -0.295 29.839 30.300 -0.277 0.000 0.845 70 R HN 0.249 nan 8.270 nan 0.000 0.430 71 R N 0.816 121.251 120.500 -0.109 0.000 2.096 71 R HA -0.104 4.237 4.340 0.000 0.000 0.235 71 R C 2.288 178.471 176.300 -0.195 0.000 1.127 71 R CA 1.934 57.939 56.100 -0.159 0.000 0.968 71 R CB -0.042 30.131 30.300 -0.212 0.000 0.861 71 R HN 0.276 nan 8.270 nan 0.000 0.440 72 S N -1.755 113.830 115.700 -0.191 0.000 2.461 72 S HA 0.071 4.541 4.470 0.000 0.000 0.228 72 S C 1.449 176.117 174.600 0.112 0.000 1.005 72 S CA 0.716 58.881 58.200 -0.058 0.000 0.942 72 S CB 0.497 63.743 63.200 0.077 0.000 0.776 72 S HN 0.552 nan 8.310 nan 0.000 0.514 73 G N 0.666 109.522 108.800 0.092 0.000 2.176 73 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 73 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 73 G C 0.500 175.484 174.900 0.141 0.000 0.986 73 G CA 0.300 45.466 45.100 0.110 0.000 0.643 73 G HN 0.564 nan 8.290 nan 0.000 0.522 74 L N 0.506 121.825 121.223 0.159 0.000 2.083 74 L HA 0.166 4.506 4.340 0.000 0.000 0.209 74 L C 2.374 179.315 176.870 0.119 0.000 1.083 74 L CA 2.557 57.462 54.840 0.109 0.000 0.752 74 L CB -0.588 41.519 42.059 0.079 0.000 0.899 74 L HN 0.540 nan 8.230 nan 0.000 0.433 75 W N 0.235 121.536 121.300 0.002 0.000 2.321 75 W HA -0.310 4.350 4.660 -0.001 0.000 0.306 75 W C 2.287 178.799 176.519 -0.011 0.000 1.217 75 W CA 2.085 59.425 57.345 -0.009 0.000 1.257 75 W CB -0.371 29.100 29.460 0.019 0.000 1.145 75 W HN 0.376 nan 8.180 nan 0.000 0.509 76 Q N 0.582 120.585 119.800 0.339 0.000 2.187 76 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 76 Q C 2.344 178.397 176.000 0.089 0.000 0.957 76 Q CA 1.620 57.555 55.803 0.219 0.000 0.857 76 Q CB -0.484 28.356 28.738 0.170 0.000 0.929 76 Q HN 0.172 nan 8.270 nan 0.000 0.453 77 R N -0.643 119.895 120.500 0.064 0.000 2.115 77 R HA -0.040 4.300 4.340 0.000 0.000 0.230 77 R C 2.147 178.437 176.300 -0.016 0.000 1.111 77 R CA 1.309 57.421 56.100 0.021 0.000 0.976 77 R CB -0.490 29.820 30.300 0.018 0.000 0.870 77 R HN 0.186 nan 8.270 nan 0.000 0.445 78 V N 1.366 121.250 119.914 -0.050 0.000 2.307 78 V HA -0.204 3.917 4.120 0.000 0.000 0.245 78 V C 2.279 178.324 176.094 -0.081 0.000 1.045 78 V CA 1.358 63.606 62.300 -0.086 0.000 1.024 78 V CB -0.369 31.346 31.823 -0.181 0.000 0.651 78 V HN 0.129 nan 8.190 nan 0.000 0.449 79 L N 0.025 121.189 121.223 -0.098 0.000 2.093 79 L HA -0.124 4.216 4.340 0.000 0.000 0.208 79 L C 1.970 178.822 176.870 -0.031 0.000 1.085 79 L CA 1.829 56.626 54.840 -0.071 0.000 0.755 79 L CB -1.116 40.917 42.059 -0.043 0.000 0.904 79 L HN 0.349 nan 8.230 nan 0.000 0.435 80 D N -1.623 118.770 120.400 -0.012 0.000 2.347 80 D HA -0.014 4.626 4.640 0.000 0.000 0.213 80 D C 1.155 177.445 176.300 -0.018 0.000 0.985 80 D CA 0.202 54.198 54.000 -0.006 0.000 0.879 80 D CB 0.099 40.904 40.800 0.009 0.000 0.919 80 D HN 0.114 nan 8.370 nan 0.000 0.526 81 S N 0.332 116.014 115.700 -0.029 0.000 2.560 81 S HA 0.001 4.471 4.470 0.000 0.000 0.284 81 S C 0.898 175.470 174.600 -0.046 0.000 1.327 81 S CA -0.011 58.166 58.200 -0.037 0.000 1.055 81 S CB 0.755 63.927 63.200 -0.046 0.000 0.868 81 S HN -0.043 nan 8.310 nan 0.000 0.506 82 Q N 2.310 122.084 119.800 -0.043 0.000 2.171 82 Q HA 0.251 4.591 4.340 0.000 0.000 0.218 82 Q C -0.520 175.448 176.000 -0.053 0.000 0.822 82 Q CA 0.044 55.821 55.803 -0.045 0.000 0.987 82 Q CB 0.793 29.513 28.738 -0.030 0.000 1.144 82 Q HN 0.524 nan 8.270 nan 0.000 0.494 83 V N 2.304 122.181 119.914 -0.063 0.000 2.465 83 V HA 0.323 4.443 4.120 0.000 0.000 0.279 83 V C 0.765 176.790 176.094 -0.115 0.000 1.045 83 V CA -0.344 61.915 62.300 -0.069 0.000 0.938 83 V CB 1.179 32.968 31.823 -0.056 0.000 0.986 83 V HN 0.233 nan 8.190 nan 0.000 0.467 84 T N 0.000 114.494 114.554 -0.101 0.000 2.923 84 T HA 0.375 4.725 4.350 0.000 0.000 0.281 84 T C 1.018 175.650 174.700 -0.115 0.000 0.995 84 T CA -0.287 61.731 62.100 -0.138 0.000 0.985 84 T CB 0.901 69.731 68.868 -0.063 0.000 1.114 84 T HN 0.610 nan 8.240 nan 0.000 0.548 85 H N 0.312 119.367 119.070 -0.025 0.000 2.352 85 H HA 0.046 4.602 4.556 -0.000 0.000 0.299 85 H C 2.518 177.856 175.328 0.016 0.000 1.097 85 H CA 2.022 58.076 56.048 0.010 0.000 1.311 85 H CB -0.396 29.378 29.762 0.019 0.000 1.377 85 H HN 0.778 nan 8.280 nan 0.000 0.504 86 A N 0.604 123.501 122.820 0.128 0.000 1.933 86 A HA -0.242 4.078 4.320 0.000 0.000 0.218 86 A C 2.164 179.779 177.584 0.052 0.000 1.175 86 A CA 1.741 53.825 52.037 0.077 0.000 0.628 86 A CB -0.413 18.618 19.000 0.051 0.000 0.814 86 A HN 0.468 nan 8.150 nan 0.000 0.444 87 Q N -0.836 118.982 119.800 0.030 0.000 2.079 87 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 87 Q C 2.418 178.431 176.000 0.022 0.000 0.974 87 Q CA 1.309 57.122 55.803 0.016 0.000 0.840 87 Q CB -0.339 28.397 28.738 -0.004 0.000 0.898 87 Q HN 0.683 nan 8.270 nan 0.000 0.430 88 A N 0.975 123.809 122.820 0.023 0.000 1.930 88 A HA -0.250 4.070 4.320 0.000 0.000 0.217 88 A C 1.908 179.524 177.584 0.054 0.000 1.175 88 A CA 1.592 53.647 52.037 0.030 0.000 0.627 88 A CB -0.509 18.508 19.000 0.028 0.000 0.815 88 A HN 0.452 nan 8.150 nan 0.000 0.443 89 E N 0.024 120.268 120.200 0.074 0.000 2.051 89 E HA -0.143 4.208 4.350 0.000 0.000 0.192 89 E C 2.138 178.769 176.600 0.051 0.000 0.991 89 E CA 1.166 57.612 56.400 0.078 0.000 0.799 89 E CB -0.296 29.459 29.700 0.091 0.000 0.748 89 E HN 0.506 nan 8.360 nan 0.000 0.449 90 A N 0.864 123.710 122.820 0.044 0.000 1.902 90 A HA -0.252 4.069 4.320 0.000 0.000 0.217 90 A C 2.106 179.709 177.584 0.032 0.000 1.181 90 A CA 1.784 53.841 52.037 0.034 0.000 0.623 90 A CB -0.574 18.445 19.000 0.031 0.000 0.818 90 A HN 0.385 nan 8.150 nan 0.000 0.443 91 Q N -0.978 118.844 119.800 0.038 0.000 2.119 91 Q HA -0.109 4.232 4.340 0.000 0.000 0.201 91 Q C 2.152 178.199 176.000 0.078 0.000 0.972 91 Q CA 1.778 57.611 55.803 0.050 0.000 0.847 91 Q CB -0.407 28.352 28.738 0.035 0.000 0.903 91 Q HN 0.683 nan 8.270 nan 0.000 0.433 92 T N 0.803 115.396 114.554 0.065 0.000 2.737 92 T HA -0.100 4.250 4.350 0.000 0.000 0.265 92 T C 2.109 176.838 174.700 0.048 0.000 1.038 92 T CA 1.200 63.358 62.100 0.098 0.000 1.144 92 T CB -0.270 68.646 68.868 0.080 0.000 0.866 92 T HN 0.034 nan 8.240 nan 0.000 0.434 93 V N 1.833 121.711 119.914 -0.060 0.000 2.392 93 V HA -0.201 3.919 4.120 0.000 0.000 0.249 93 V C 2.885 178.879 176.094 -0.166 0.000 1.059 93 V CA 1.732 63.888 62.300 -0.240 0.000 1.051 93 V CB -1.212 30.525 31.823 -0.143 0.000 0.658 93 V HN 0.545 nan 8.190 nan 0.000 0.455 94 A N -0.345 122.463 122.820 -0.020 0.000 1.898 94 A HA -0.222 4.098 4.320 0.000 0.000 0.216 94 A C 2.100 179.722 177.584 0.064 0.000 1.181 94 A CA 1.932 53.982 52.037 0.021 0.000 0.620 94 A CB -0.684 18.348 19.000 0.053 0.000 0.819 94 A HN 0.549 nan 8.150 nan 0.000 0.442 95 F N 0.886 120.836 119.950 -0.001 0.000 2.095 95 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 95 F C 1.835 177.722 175.800 0.145 0.000 1.104 95 F CA 1.830 59.878 58.000 0.080 0.000 1.232 95 F CB -0.467 38.572 39.000 0.065 0.000 0.987 95 F HN 0.135 nan 8.300 nan 0.000 0.475 96 L N 0.223 121.314 121.223 -0.220 0.000 2.131 96 L HA -0.133 4.208 4.340 0.000 0.000 0.210 96 L C 2.749 179.530 176.870 -0.150 0.000 1.092 96 L CA 1.199 55.850 54.840 -0.315 0.000 0.759 96 L CB -1.633 40.157 42.059 -0.449 0.000 0.903 96 L HN 0.387 nan 8.230 nan 0.000 0.435 97 G N -0.341 108.381 108.800 -0.130 0.000 2.501 97 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 97 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 97 G C 1.265 176.123 174.900 -0.070 0.000 1.114 97 G CA 0.378 45.476 45.100 -0.003 0.000 0.757 97 G HN 0.475 nan 8.290 nan 0.000 0.559 98 E N -1.490 118.603 120.200 -0.178 0.000 2.479 98 E HA 0.107 4.457 4.350 0.000 0.000 0.193 98 E C 0.931 177.101 176.600 -0.716 0.000 1.049 98 E CA -0.156 55.998 56.400 -0.410 0.000 0.870 98 E CB 0.146 29.563 29.700 -0.471 0.000 0.944 98 E HN 0.745 nan 8.360 nan 0.000 0.492 99 W N 0.083 121.277 121.300 -0.177 0.000 2.701 99 W HA 0.412 5.074 4.660 0.003 0.000 0.254 99 W C 0.308 176.789 176.519 -0.064 0.000 1.017 99 W CA -0.280 56.984 57.345 -0.135 0.000 1.326 99 W CB 1.393 30.727 29.460 -0.209 0.000 0.881 99 W HN -0.186 nan 8.180 nan 0.000 0.647 100 I N 1.170 121.835 120.570 0.159 0.000 2.785 100 I HA 0.314 4.485 4.170 0.000 0.000 0.293 100 I C -0.543 175.647 176.117 0.123 0.000 1.446 100 I CA -1.259 60.117 61.300 0.125 0.000 1.028 100 I CB 1.166 39.246 38.000 0.134 0.000 1.349 100 I HN -0.131 nan 8.210 nan 0.000 0.438 101 R N 5.575 126.087 120.500 0.020 0.000 2.707 101 R HA 0.696 5.036 4.340 0.000 0.000 0.270 101 R C -0.025 176.085 176.300 -0.317 0.000 1.083 101 R CA -0.190 55.867 56.100 -0.072 0.000 1.182 101 R CB 0.263 30.518 30.300 -0.074 0.000 1.084 101 R HN 0.547 nan 8.270 nan 0.000 0.528 102 A N 0.699 123.137 122.820 -0.637 0.000 2.425 102 A HA 0.430 4.750 4.320 0.000 0.000 0.242 102 A C 1.482 178.779 177.584 -0.478 0.000 1.077 102 A CA 0.165 51.538 52.037 -1.106 0.000 0.781 102 A CB -0.660 17.767 19.000 -0.956 0.000 1.020 102 A HN 1.254 nan 8.150 nan 0.000 0.494 103 G N -0.169 108.406 108.800 -0.375 0.000 2.184 103 G HA2 -0.091 3.869 3.960 0.000 0.000 0.264 103 G HA3 -0.091 3.869 3.960 0.000 0.000 0.264 103 G C 1.111 176.003 174.900 -0.015 0.000 0.975 103 G CA 1.369 46.387 45.100 -0.137 0.000 0.642 103 G HN 1.892 nan 8.290 nan 0.000 0.536 104 A N -0.295 122.491 122.820 -0.057 0.000 1.878 104 A HA 0.599 4.919 4.320 0.000 0.000 0.213 104 A C 1.660 179.245 177.584 0.002 0.000 1.192 104 A CA 2.049 54.084 52.037 -0.003 0.000 0.619 104 A CB -0.206 18.777 19.000 -0.028 0.000 0.837 104 A HN 1.561 nan 8.150 nan 0.000 0.446 105 S N 0.203 115.913 115.700 0.018 0.000 2.554 105 S HA 0.563 5.034 4.470 0.000 0.000 0.278 105 S C -2.806 171.864 174.600 0.117 0.000 1.242 105 S CA -1.845 56.373 58.200 0.030 0.000 1.051 105 S CB 0.941 64.174 63.200 0.055 0.000 0.986 105 S HN 0.091 nan 8.310 nan 0.000 0.502 106 P HA 0.215 nan 4.420 nan 0.000 0.275 106 P C -0.706 176.654 177.300 0.101 0.000 1.266 106 P CA -0.510 62.597 63.100 0.012 0.000 0.793 106 P CB 0.379 31.990 31.700 -0.149 0.000 1.074 107 M N 1.295 120.868 119.600 -0.046 0.000 2.105 107 M HA 0.259 4.739 4.480 0.000 0.000 0.350 107 M C -1.351 174.752 176.300 -0.328 0.000 1.308 107 M CA -0.089 55.018 55.300 -0.322 0.000 1.108 107 M CB -0.261 31.935 32.600 -0.673 0.000 1.622 107 M HN 0.295 nan 8.290 nan 0.000 0.468 108 C N 4.222 123.263 119.300 -0.432 0.000 2.355 108 C HA 1.011 5.471 4.460 0.000 0.000 0.332 108 C C 0.666 175.367 174.990 -0.481 0.000 1.255 108 C CA -0.274 58.279 59.018 -0.775 0.000 1.792 108 C CB 0.296 26.975 27.740 -1.770 0.000 2.300 108 C HN 1.086 nan 8.230 nan 0.000 0.515 109 G N 2.838 111.483 108.800 -0.258 0.000 2.367 109 G HA2 0.232 4.192 3.960 0.000 0.000 0.272 109 G HA3 0.232 4.192 3.960 0.000 0.000 0.272 109 G C -1.996 172.981 174.900 0.128 0.000 1.271 109 G CA -0.755 44.433 45.100 0.147 0.000 0.893 109 G HN 0.618 nan 8.290 nan 0.000 0.485 110 N N 0.263 119.041 118.700 0.130 0.000 2.392 110 N HA 0.540 5.280 4.740 0.000 0.000 0.283 110 N C 0.122 175.665 175.510 0.056 0.000 1.003 110 N CA 0.396 53.503 53.050 0.096 0.000 0.892 110 N CB 1.486 40.042 38.487 0.114 0.000 1.193 110 N HN 0.823 nan 8.380 nan 0.000 0.487 111 S N 1.126 116.847 115.700 0.035 0.000 3.628 111 S HA -0.171 4.299 4.470 0.000 0.000 0.373 111 S C 0.987 175.600 174.600 0.022 0.000 0.968 111 S CA 0.391 58.607 58.200 0.027 0.000 1.215 111 S CB -1.541 61.683 63.200 0.040 0.000 0.912 111 S HN 0.622 nan 8.310 nan 0.000 0.495 112 I N -1.759 118.808 120.570 -0.006 0.000 3.111 112 I HA 0.092 4.262 4.170 0.000 0.000 0.272 112 I C 2.228 178.330 176.117 -0.024 0.000 1.268 112 I CA 0.316 61.597 61.300 -0.032 0.000 1.467 112 I CB -1.210 36.731 38.000 -0.099 0.000 1.087 112 I HN 0.593 nan 8.210 nan 0.000 0.467 113 C N 0.837 120.133 119.300 -0.007 0.000 2.425 113 C HA -0.184 4.276 4.460 0.000 0.000 0.277 113 C C 2.913 177.927 174.990 0.040 0.000 1.280 113 C CA 1.491 60.510 59.018 0.002 0.000 1.744 113 C CB -0.914 26.828 27.740 0.002 0.000 1.989 113 C HN 0.705 nan 8.230 nan 0.000 0.491 114 Q N 0.890 120.734 119.800 0.074 0.000 2.084 114 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 114 Q C 1.707 177.861 176.000 0.257 0.000 0.978 114 Q CA 2.509 58.409 55.803 0.162 0.000 0.844 114 Q CB -0.400 28.435 28.738 0.161 0.000 0.898 114 Q HN 0.647 nan 8.270 nan 0.000 0.426 115 D N -0.470 120.021 120.400 0.150 0.000 2.117 115 D HA -0.160 4.480 4.640 0.000 0.000 0.197 115 D C 1.761 178.148 176.300 0.144 0.000 0.987 115 D CA 1.128 55.212 54.000 0.139 0.000 0.829 115 D CB -0.299 40.520 40.800 0.031 0.000 0.961 115 D HN 0.288 nan 8.370 nan 0.000 0.460 116 R N 0.724 121.256 120.500 0.053 0.000 2.096 116 R HA -0.067 4.273 4.340 0.000 0.000 0.235 116 R C 2.078 178.435 176.300 0.095 0.000 1.127 116 R CA 1.050 57.168 56.100 0.030 0.000 0.968 116 R CB 0.098 30.380 30.300 -0.031 0.000 0.861 116 R HN 0.107 nan 8.270 nan 0.000 0.440 117 R N -1.045 119.509 120.500 0.090 0.000 2.148 117 R HA -0.075 4.266 4.340 0.000 0.000 0.227 117 R C 1.979 178.292 176.300 0.022 0.000 1.103 117 R CA 1.257 57.381 56.100 0.040 0.000 0.983 117 R CB -0.167 30.113 30.300 -0.033 0.000 0.874 117 R HN 0.211 nan 8.270 nan 0.000 0.451 118 F N 0.609 120.593 119.950 0.056 0.000 2.187 118 F HA -0.046 4.480 4.527 -0.002 0.000 0.295 118 F C 2.065 177.894 175.800 0.047 0.000 1.091 118 F CA 1.028 59.054 58.000 0.044 0.000 1.308 118 F CB -0.107 38.916 39.000 0.039 0.000 1.030 118 F HN -0.101 nan 8.300 nan 0.000 0.487 119 L N -0.876 120.496 121.223 0.248 0.000 2.083 119 L HA -0.257 4.083 4.340 0.000 0.000 0.209 119 L C 2.437 179.401 176.870 0.157 0.000 1.083 119 L CA 1.565 56.517 54.840 0.187 0.000 0.752 119 L CB -0.926 41.242 42.059 0.181 0.000 0.899 119 L HN 0.203 nan 8.230 nan 0.000 0.433 120 H N 0.389 119.496 119.070 0.062 0.000 2.387 120 H HA -0.215 4.341 4.556 0.001 0.000 0.299 120 H C 2.400 177.734 175.328 0.011 0.000 1.099 120 H CA 2.025 58.094 56.048 0.036 0.000 1.315 120 H CB 0.070 29.839 29.762 0.011 0.000 1.380 120 H HN 0.130 nan 8.280 nan 0.000 0.513 121 R N -0.526 119.920 120.500 -0.091 0.000 2.090 121 R HA 0.038 4.379 4.340 0.000 0.000 0.219 121 R C 1.916 178.140 176.300 -0.126 0.000 1.100 121 R CA 1.193 57.192 56.100 -0.169 0.000 0.991 121 R CB 0.253 30.479 30.300 -0.124 0.000 0.893 121 R HN 0.434 nan 8.270 nan 0.000 0.443 122 Q N -0.992 118.762 119.800 -0.076 0.000 2.378 122 Q HA 0.204 4.544 4.340 0.000 0.000 0.216 122 Q C 0.092 176.065 176.000 -0.044 0.000 0.892 122 Q CA 0.403 56.128 55.803 -0.130 0.000 0.931 122 Q CB 1.021 29.584 28.738 -0.291 0.000 1.086 122 Q HN 0.243 nan 8.270 nan 0.000 0.528 123 M N -0.033 119.584 119.600 0.029 0.000 2.850 123 M HA 0.232 4.712 4.480 0.000 0.000 0.288 123 M C 0.064 176.423 176.300 0.098 0.000 1.450 123 M CA -0.098 55.251 55.300 0.082 0.000 0.555 123 M CB 1.463 34.143 32.600 0.134 0.000 1.507 123 M HN -0.086 nan 8.290 nan 0.000 0.415 124 S N 0.564 116.296 115.700 0.052 0.000 2.370 124 S HA -0.144 4.326 4.470 0.000 0.000 0.226 124 S C 1.797 176.469 174.600 0.119 0.000 1.033 124 S CA 1.593 59.833 58.200 0.066 0.000 1.011 124 S CB -0.108 63.092 63.200 -0.000 0.000 0.852 124 S HN 0.632 nan 8.310 nan 0.000 0.457 125 R N 0.515 121.078 120.500 0.106 0.000 2.091 125 R HA -0.067 4.273 4.340 0.000 0.000 0.238 125 R C 2.243 178.651 176.300 0.179 0.000 1.136 125 R CA 1.152 57.328 56.100 0.126 0.000 0.959 125 R CB -0.381 29.978 30.300 0.098 0.000 0.856 125 R HN 0.336 nan 8.270 nan 0.000 0.437 126 L N 0.975 122.305 121.223 0.179 0.000 2.109 126 L HA -0.083 4.257 4.340 0.000 0.000 0.207 126 L C 2.142 179.243 176.870 0.385 0.000 1.086 126 L CA 1.813 56.788 54.840 0.224 0.000 0.760 126 L CB -0.529 41.655 42.059 0.208 0.000 0.910 126 L HN 0.215 nan 8.230 nan 0.000 0.437 127 E N 0.252 120.660 120.200 0.347 0.000 2.051 127 E HA -0.243 4.107 4.350 0.000 0.000 0.192 127 E C 2.240 179.079 176.600 0.398 0.000 0.991 127 E CA 1.296 57.932 56.400 0.394 0.000 0.799 127 E CB -0.071 29.794 29.700 0.275 0.000 0.748 127 E HN 0.523 nan 8.360 nan 0.000 0.449 128 R N -0.779 119.886 120.500 0.276 0.000 2.237 128 R HA -0.142 4.198 4.340 0.000 0.000 0.219 128 R C 2.165 178.567 176.300 0.170 0.000 1.080 128 R CA 0.796 57.016 56.100 0.200 0.000 0.995 128 R CB -0.356 30.028 30.300 0.140 0.000 0.875 128 R HN 0.277 nan 8.270 nan 0.000 0.462 129 Y N 0.235 120.577 120.300 0.069 0.000 2.421 129 Y HA -0.075 4.474 4.550 -0.001 0.000 0.292 129 Y C 0.230 176.037 175.900 -0.154 0.000 1.136 129 Y CA 0.706 58.757 58.100 -0.082 0.000 1.255 129 Y CB 0.154 38.496 38.460 -0.196 0.000 0.991 129 Y HN -0.197 nan 8.280 nan 0.000 0.552 130 F N -0.431 119.622 119.950 0.173 0.000 2.370 130 F HA 0.178 4.705 4.527 0.001 0.000 0.324 130 F C 0.912 176.744 175.800 0.053 0.000 1.116 130 F CA -0.664 57.406 58.000 0.116 0.000 1.123 130 F CB 0.141 39.209 39.000 0.114 0.000 1.238 130 F HN -0.091 nan 8.300 nan 0.000 0.536 131 H N 1.464 120.619 119.070 0.140 0.000 2.679 131 H HA -0.021 4.538 4.556 0.004 0.000 0.369 131 H C 0.501 175.816 175.328 -0.021 0.000 1.178 131 H CA -0.188 55.829 56.048 -0.052 0.000 1.419 131 H CB 0.825 30.480 29.762 -0.178 0.000 1.458 131 H HN 0.755 nan 8.280 nan 0.000 0.605 132 Y N 1.611 121.847 120.300 -0.107 0.000 2.571 132 Y HA 0.132 4.682 4.550 -0.000 0.000 0.294 132 Y C 1.170 177.153 175.900 0.139 0.000 1.141 132 Y CA -0.051 58.053 58.100 0.008 0.000 1.308 132 Y CB -0.276 38.127 38.460 -0.094 0.000 1.002 132 Y HN 0.283 nan 8.280 nan 0.000 0.551 133 R N 2.130 122.689 120.500 0.098 0.000 2.490 133 R HA 0.184 4.524 4.340 0.000 0.000 0.280 133 R C -0.852 175.454 176.300 0.011 0.000 1.077 133 R CA -0.298 55.845 56.100 0.072 0.000 1.065 133 R CB 0.332 30.556 30.300 -0.126 0.000 1.003 133 R HN 0.220 nan 8.270 nan 0.000 0.470 134 N N 2.993 121.685 118.700 -0.013 0.000 2.384 134 N HA 0.319 5.060 4.740 0.000 0.000 0.301 134 N C -1.173 174.275 175.510 -0.103 0.000 1.133 134 N CA -0.504 52.502 53.050 -0.074 0.000 0.853 134 N CB 1.734 40.186 38.487 -0.059 0.000 1.241 134 N HN 0.477 nan 8.380 nan 0.000 0.502 135 L N 1.369 122.495 121.223 -0.161 0.000 2.433 135 L HA 0.317 4.657 4.340 0.000 0.000 0.256 135 L C -1.068 175.702 176.870 -0.167 0.000 1.063 135 L CA -0.522 54.215 54.840 -0.172 0.000 0.922 135 L CB 0.513 42.419 42.059 -0.255 0.000 1.238 135 L HN 0.351 nan 8.230 nan 0.000 0.466 136 D N 2.756 123.103 120.400 -0.090 0.000 2.317 136 D HA 0.134 4.775 4.640 0.000 0.000 0.234 136 D C 1.049 177.343 176.300 -0.010 0.000 1.112 136 D CA -0.298 53.672 54.000 -0.050 0.000 0.840 136 D CB 2.255 43.032 40.800 -0.040 0.000 1.078 136 D HN 0.291 nan 8.370 nan 0.000 0.486 137 V N 3.233 123.176 119.914 0.049 0.000 2.594 137 V HA -0.195 3.925 4.120 0.000 0.000 0.253 137 V C 2.349 178.458 176.094 0.025 0.000 1.069 137 V CA 1.363 63.716 62.300 0.088 0.000 1.082 137 V CB -0.376 31.562 31.823 0.191 0.000 0.680 137 V HN 0.509 nan 8.190 nan 0.000 0.469 138 S N -0.265 115.444 115.700 0.016 0.000 2.400 138 S HA -0.220 4.251 4.470 0.000 0.000 0.232 138 S C 2.117 176.675 174.600 -0.070 0.000 1.025 138 S CA 1.943 60.135 58.200 -0.014 0.000 0.993 138 S CB -0.386 62.812 63.200 -0.005 0.000 0.808 138 S HN 0.686 nan 8.310 nan 0.000 0.478 139 T N 2.383 116.894 114.554 -0.073 0.000 2.720 139 T HA 0.012 4.362 4.350 0.000 0.000 0.268 139 T C 1.664 176.264 174.700 -0.167 0.000 1.037 139 T CA 1.072 63.108 62.100 -0.106 0.000 1.144 139 T CB -0.332 68.489 68.868 -0.079 0.000 0.864 139 T HN 0.359 nan 8.240 nan 0.000 0.444 140 I N 0.528 120.992 120.570 -0.177 0.000 2.353 140 I HA -0.093 4.077 4.170 0.000 0.000 0.248 140 I C 2.591 178.435 176.117 -0.454 0.000 1.119 140 I CA 1.053 62.178 61.300 -0.292 0.000 1.417 140 I CB -0.313 37.518 38.000 -0.283 0.000 1.078 140 I HN 0.175 nan 8.210 nan 0.000 0.421 141 K N 0.956 121.139 120.400 -0.361 0.000 2.097 141 K HA -0.201 4.119 4.320 0.000 0.000 0.206 141 K C 2.058 178.525 176.600 -0.221 0.000 1.049 141 K CA 1.272 57.384 56.287 -0.292 0.000 0.933 141 K CB 0.094 32.560 32.500 -0.056 0.000 0.717 141 K HN 0.153 nan 8.250 nan 0.000 0.442 142 E N 0.849 120.924 120.200 -0.208 0.000 2.106 142 E HA -0.145 4.205 4.350 0.000 0.000 0.192 142 E C 2.063 178.462 176.600 -0.335 0.000 0.984 142 E CA 0.853 57.123 56.400 -0.217 0.000 0.806 142 E CB -0.038 29.547 29.700 -0.191 0.000 0.750 142 E HN 0.367 nan 8.360 nan 0.000 0.458 143 L N 0.047 121.019 121.223 -0.418 0.000 2.056 143 L HA -0.115 4.225 4.340 0.000 0.000 0.207 143 L C 2.564 179.174 176.870 -0.433 0.000 1.078 143 L CA 1.007 55.462 54.840 -0.643 0.000 0.749 143 L CB -0.528 41.197 42.059 -0.556 0.000 0.901 143 L HN 0.046 nan 8.230 nan 0.000 0.433 144 A N 0.345 122.995 122.820 -0.284 0.000 1.877 144 A HA -0.263 4.057 4.320 0.000 0.000 0.216 144 A C 2.426 179.963 177.584 -0.078 0.000 1.186 144 A CA 1.885 53.840 52.037 -0.135 0.000 0.620 144 A CB -0.626 18.270 19.000 -0.173 0.000 0.822 144 A HN 0.357 nan 8.150 nan 0.000 0.443 145 R N -0.560 119.871 120.500 -0.116 0.000 2.105 145 R HA -0.130 4.211 4.340 0.000 0.000 0.239 145 R C 2.242 178.496 176.300 -0.076 0.000 1.135 145 R CA 1.798 57.855 56.100 -0.071 0.000 0.967 145 R CB -0.169 30.084 30.300 -0.079 0.000 0.861 145 R HN 0.531 nan 8.270 nan 0.000 0.442 146 R N -1.567 118.830 120.500 -0.172 0.000 2.140 146 R HA -0.011 4.330 4.340 0.000 0.000 0.213 146 R C 1.440 177.789 176.300 0.082 0.000 1.059 146 R CA 0.962 56.979 56.100 -0.138 0.000 1.000 146 R CB 0.113 30.213 30.300 -0.334 0.000 0.910 146 R HN 0.304 nan 8.270 nan 0.000 0.455 147 W N -0.858 120.427 121.300 -0.025 0.000 2.792 147 W HA 0.430 5.069 4.660 -0.035 0.000 0.262 147 W C 0.299 176.805 176.519 -0.022 0.000 1.212 147 W CA -0.523 56.810 57.345 -0.021 0.000 1.433 147 W CB 0.302 29.748 29.460 -0.022 0.000 1.004 147 W HN -0.136 nan 8.180 nan 0.000 0.608 148 A N 0.366 123.298 122.820 0.186 0.000 3.370 148 A HA 0.490 4.810 4.320 0.000 0.000 0.295 148 A C -1.836 175.770 177.584 0.038 0.000 1.030 148 A CA -0.795 51.296 52.037 0.090 0.000 0.883 148 A CB 0.118 19.163 19.000 0.077 0.000 1.191 148 A HN -0.205 nan 8.150 nan 0.000 0.507 149 P HA -0.267 nan 4.420 nan 0.000 0.216 149 P C 1.920 179.230 177.300 0.016 0.000 1.154 149 P CA 2.391 65.507 63.100 0.027 0.000 0.865 149 P CB 0.293 32.007 31.700 0.025 0.000 0.789 150 A N -0.672 122.142 122.820 -0.010 0.000 1.986 150 A HA -0.206 4.115 4.320 0.000 0.000 0.220 150 A C 2.265 179.799 177.584 -0.083 0.000 1.171 150 A CA 1.912 53.926 52.037 -0.038 0.000 0.640 150 A CB -1.828 17.140 19.000 -0.053 0.000 0.811 150 A HN 0.086 nan 8.150 nan 0.000 0.451 151 V N -0.493 119.339 119.914 -0.136 0.000 2.688 151 V HA -0.257 3.864 4.120 0.000 0.000 0.256 151 V C 2.839 179.001 176.094 0.113 0.000 1.084 151 V CA 1.783 63.943 62.300 -0.234 0.000 1.103 151 V CB -1.121 30.597 31.823 -0.176 0.000 0.688 151 V HN 0.641 nan 8.190 nan 0.000 0.480 152 A N 0.591 123.510 122.820 0.164 0.000 1.970 152 A HA -0.104 4.216 4.320 0.000 0.000 0.216 152 A C 2.484 180.133 177.584 0.108 0.000 1.170 152 A CA 1.403 53.565 52.037 0.209 0.000 0.645 152 A CB -0.560 18.553 19.000 0.188 0.000 0.816 152 A HN 0.665 nan 8.150 nan 0.000 0.447 153 S N -0.283 115.456 115.700 0.064 0.000 2.440 153 S HA -0.037 4.433 4.470 0.000 0.000 0.238 153 S C 1.709 176.319 174.600 0.016 0.000 1.010 153 S CA 1.354 59.572 58.200 0.029 0.000 0.972 153 S CB -0.795 62.416 63.200 0.019 0.000 0.774 153 S HN 0.653 nan 8.310 nan 0.000 0.501 154 G N -0.520 108.312 108.800 0.052 0.000 2.985 154 G HA2 0.302 4.262 3.960 0.000 0.000 0.209 154 G HA3 0.302 4.262 3.960 0.000 0.000 0.209 154 G C -0.082 174.677 174.900 -0.235 0.000 1.165 154 G CA -0.228 44.891 45.100 0.031 0.000 0.776 154 G HN 0.506 nan 8.290 nan 0.000 0.541 155 F N 0.985 120.634 119.950 -0.502 0.000 2.532 155 F HA 0.737 5.276 4.527 0.021 0.000 0.321 155 F C -0.457 175.197 175.800 -0.244 0.000 1.089 155 F CA -1.503 56.185 58.000 -0.521 0.000 0.926 155 F CB 2.135 40.681 39.000 -0.756 0.000 1.168 155 F HN 0.066 nan 8.300 nan 0.000 0.459 156 A N 5.448 127.611 122.820 -1.094 0.000 2.455 156 A HA 0.587 4.907 4.320 0.000 0.000 0.300 156 A C -1.301 175.693 177.584 -0.983 0.000 1.040 156 A CA -0.952 50.655 52.037 -0.717 0.000 0.697 156 A CB 1.240 20.002 19.000 -0.396 0.000 1.265 156 A HN 0.750 nan 8.150 nan 0.000 0.407 157 K N 1.396 121.493 120.400 -0.506 0.000 2.237 157 K HA 0.381 4.701 4.320 0.000 0.000 0.270 157 K C 0.837 177.309 176.600 -0.213 0.000 1.015 157 K CA 0.053 56.168 56.287 -0.286 0.000 0.949 157 K CB 0.868 33.349 32.500 -0.031 0.000 0.976 157 K HN 0.894 nan 8.250 nan 0.000 0.472 158 S N 1.076 116.683 115.700 -0.155 0.000 2.566 158 S HA -0.045 4.425 4.470 0.000 0.000 0.280 158 S C 0.904 175.441 174.600 -0.107 0.000 1.343 158 S CA -0.267 57.855 58.200 -0.130 0.000 1.036 158 S CB 1.044 64.181 63.200 -0.105 0.000 0.866 158 S HN 0.555 nan 8.310 nan 0.000 0.526 159 S N 2.485 118.118 115.700 -0.112 0.000 2.399 159 S HA 0.100 4.570 4.470 0.000 0.000 0.231 159 S C 1.416 175.888 174.600 -0.213 0.000 1.022 159 S CA 0.556 58.705 58.200 -0.086 0.000 0.983 159 S CB -1.084 62.075 63.200 -0.068 0.000 0.803 159 S HN 1.174 nan 8.310 nan 0.000 0.480 160 A N 2.047 124.671 122.820 -0.327 0.000 2.641 160 A HA -0.000 4.320 4.320 0.000 0.000 0.239 160 A C 0.965 178.221 177.584 -0.547 0.000 1.123 160 A CA 0.844 52.544 52.037 -0.562 0.000 0.822 160 A CB -0.071 18.772 19.000 -0.261 0.000 1.050 160 A HN 0.659 nan 8.150 nan 0.000 0.520 161 H N -0.755 118.327 119.070 0.021 0.000 2.916 161 H HA 0.077 4.633 4.556 0.000 0.000 0.229 161 H C 1.131 176.491 175.328 0.052 0.000 0.917 161 H CA 0.595 56.666 56.048 0.039 0.000 1.048 161 H CB -1.374 28.417 29.762 0.049 0.000 1.417 161 H HN 0.862 nan 8.280 nan 0.000 0.445 162 T N 0.041 114.664 114.554 0.115 0.000 2.788 162 T HA 0.158 4.508 4.350 0.000 0.000 0.333 162 T C 1.664 176.398 174.700 0.058 0.000 1.090 162 T CA 0.402 62.551 62.100 0.081 0.000 1.094 162 T CB 1.008 69.898 68.868 0.038 0.000 0.999 162 T HN 0.324 nan 8.240 nan 0.000 0.549 163 A N 1.320 124.168 122.820 0.048 0.000 1.969 163 A HA 0.065 4.385 4.320 0.000 0.000 0.218 163 A C 2.370 179.973 177.584 0.032 0.000 1.169 163 A CA 1.074 53.137 52.037 0.043 0.000 0.635 163 A CB -0.858 18.162 19.000 0.034 0.000 0.810 163 A HN 0.887 nan 8.150 nan 0.000 0.445 164 L N 0.381 121.610 121.223 0.011 0.000 2.083 164 L HA -0.187 4.153 4.340 0.000 0.000 0.209 164 L C 2.951 179.815 176.870 -0.010 0.000 1.083 164 L CA 1.873 56.709 54.840 -0.007 0.000 0.752 164 L CB -0.228 41.814 42.059 -0.027 0.000 0.899 164 L HN 0.647 nan 8.230 nan 0.000 0.433 165 S N -1.805 113.887 115.700 -0.012 0.000 2.414 165 S HA -0.140 4.330 4.470 0.000 0.000 0.227 165 S C 1.495 176.097 174.600 0.003 0.000 1.022 165 S CA 0.798 58.984 58.200 -0.023 0.000 0.958 165 S CB -0.277 62.890 63.200 -0.054 0.000 0.797 165 S HN 0.356 nan 8.310 nan 0.000 0.493 166 D N 1.715 122.132 120.400 0.028 0.000 2.084 166 D HA -0.075 4.565 4.640 0.000 0.000 0.194 166 D C 2.191 178.533 176.300 0.070 0.000 0.990 166 D CA 1.336 55.371 54.000 0.058 0.000 0.826 166 D CB -0.891 39.952 40.800 0.073 0.000 0.971 166 D HN 0.321 nan 8.370 nan 0.000 0.453 167 V N 0.776 120.732 119.914 0.070 0.000 2.407 167 V HA -0.214 3.907 4.120 0.000 0.000 0.248 167 V C 2.307 178.398 176.094 -0.004 0.000 1.055 167 V CA 1.743 64.100 62.300 0.096 0.000 1.049 167 V CB -0.220 31.679 31.823 0.126 0.000 0.662 167 V HN 0.084 nan 8.190 nan 0.000 0.455 168 R N -0.529 119.953 120.500 -0.029 0.000 2.096 168 R HA -0.161 4.179 4.340 0.000 0.000 0.235 168 R C 2.028 178.291 176.300 -0.061 0.000 1.127 168 R CA 2.011 58.063 56.100 -0.080 0.000 0.968 168 R CB -0.333 29.934 30.300 -0.056 0.000 0.861 168 R HN 0.604 nan 8.270 nan 0.000 0.440 169 D N -0.589 119.821 120.400 0.017 0.000 2.183 169 D HA -0.057 4.583 4.640 0.000 0.000 0.203 169 D C 1.830 178.184 176.300 0.089 0.000 0.969 169 D CA 0.966 55.039 54.000 0.123 0.000 0.842 169 D CB -0.023 40.874 40.800 0.163 0.000 0.957 169 D HN 0.087 nan 8.370 nan 0.000 0.484 170 S N 0.387 116.106 115.700 0.031 0.000 2.368 170 S HA -0.081 4.389 4.470 0.000 0.000 0.225 170 S C 2.165 176.648 174.600 -0.194 0.000 1.030 170 S CA 0.501 58.724 58.200 0.037 0.000 0.999 170 S CB -0.061 63.278 63.200 0.231 0.000 0.844 170 S HN 0.256 nan 8.310 nan 0.000 0.459 171 I N 1.522 121.786 120.570 -0.510 0.000 2.226 171 I HA -0.191 3.980 4.170 0.000 0.000 0.245 171 I C 1.986 177.886 176.117 -0.362 0.000 1.100 171 I CA 1.128 61.953 61.300 -0.790 0.000 1.374 171 I CB -0.357 37.126 38.000 -0.861 0.000 1.057 171 I HN 0.154 nan 8.210 nan 0.000 0.413 172 D N 0.437 120.712 120.400 -0.209 0.000 2.144 172 D HA -0.197 4.444 4.640 0.000 0.000 0.200 172 D C 2.041 178.173 176.300 -0.280 0.000 0.978 172 D CA 1.023 54.969 54.000 -0.090 0.000 0.833 172 D CB -0.126 40.756 40.800 0.137 0.000 0.961 172 D HN 0.378 nan 8.370 nan 0.000 0.470 173 E N -0.183 119.686 120.200 -0.552 0.000 2.077 173 E HA -0.162 4.188 4.350 0.000 0.000 0.193 173 E C 2.025 178.398 176.600 -0.379 0.000 0.989 173 E CA 0.433 56.209 56.400 -1.039 0.000 0.800 173 E CB -0.000 29.258 29.700 -0.735 0.000 0.746 173 E HN 0.061 nan 8.360 nan 0.000 0.452 174 L N 1.241 122.404 121.223 -0.099 0.000 2.056 174 L HA -0.119 4.221 4.340 0.000 0.000 0.207 174 L C 2.392 179.285 176.870 0.039 0.000 1.078 174 L CA 1.735 56.635 54.840 0.099 0.000 0.749 174 L CB -0.499 41.672 42.059 0.186 0.000 0.901 174 L HN -0.021 nan 8.230 nan 0.000 0.433 175 R N -1.717 118.754 120.500 -0.048 0.000 2.105 175 R HA -0.262 4.078 4.340 0.000 0.000 0.239 175 R C 2.436 178.715 176.300 -0.035 0.000 1.135 175 R CA 1.790 57.867 56.100 -0.039 0.000 0.967 175 R CB -0.373 29.892 30.300 -0.059 0.000 0.861 175 R HN 0.663 nan 8.270 nan 0.000 0.442 176 H N -1.065 117.901 119.070 -0.173 0.000 2.299 176 H HA -0.127 4.430 4.556 0.002 0.000 0.302 176 H C 1.352 176.646 175.328 -0.057 0.000 1.078 176 H CA 2.137 58.086 56.048 -0.165 0.000 1.323 176 H CB -0.326 29.237 29.762 -0.332 0.000 1.381 176 H HN 0.228 nan 8.280 nan 0.000 0.498 177 Y N 0.728 120.998 120.300 -0.050 0.000 2.274 177 Y HA -0.123 4.458 4.550 0.053 0.000 0.290 177 Y C 2.892 178.794 175.900 0.004 0.000 1.145 177 Y CA 1.419 59.524 58.100 0.009 0.000 1.203 177 Y CB -0.504 37.982 38.460 0.043 0.000 0.984 177 Y HN 0.219 nan 8.280 nan 0.000 0.533 178 R N 0.552 121.115 120.500 0.104 0.000 2.139 178 R HA -0.240 4.100 4.340 0.000 0.000 0.243 178 R C 1.910 178.175 176.300 -0.057 0.000 1.145 178 R CA 1.816 57.938 56.100 0.038 0.000 0.976 178 R CB -0.185 30.124 30.300 0.015 0.000 0.866 178 R HN 0.462 nan 8.270 nan 0.000 0.449 179 Q N -1.034 118.640 119.800 -0.210 0.000 2.226 179 Q HA -0.143 4.198 4.340 0.000 0.000 0.204 179 Q C 0.675 176.372 176.000 -0.505 0.000 0.975 179 Q CA 1.233 56.771 55.803 -0.441 0.000 0.866 179 Q CB 0.136 28.418 28.738 -0.759 0.000 0.915 179 Q HN 0.359 nan 8.270 nan 0.000 0.440 180 F N -1.223 118.703 119.950 -0.040 0.000 2.647 180 F HA 0.254 4.769 4.527 -0.020 0.000 0.300 180 F C 1.175 176.994 175.800 0.032 0.000 1.106 180 F CA 0.074 58.074 58.000 -0.000 0.000 1.313 180 F CB 0.339 39.346 39.000 0.010 0.000 1.007 180 F HN -0.030 nan 8.300 nan 0.000 0.536 181 M N -0.254 119.430 119.600 0.140 0.000 2.431 181 M HA 0.269 4.749 4.480 0.000 0.000 0.237 181 M C 1.576 177.919 176.300 0.072 0.000 1.130 181 M CA 0.290 55.658 55.300 0.112 0.000 1.002 181 M CB -0.293 32.363 32.600 0.093 0.000 1.524 181 M HN 0.338 nan 8.290 nan 0.000 0.482 182 G N 1.172 110.005 108.800 0.055 0.000 2.614 182 G HA2 -0.371 3.589 3.960 0.000 0.000 0.303 182 G HA3 -0.371 3.589 3.960 0.000 0.000 0.303 182 G C 0.625 175.537 174.900 0.021 0.000 1.270 182 G CA 0.717 45.837 45.100 0.034 0.000 0.988 182 G HN 0.304 nan 8.290 nan 0.000 0.551 183 T N 0.573 115.139 114.554 0.020 0.000 2.665 183 T HA -0.175 4.176 4.350 0.000 0.000 0.268 183 T C 2.435 177.146 174.700 0.018 0.000 1.035 183 T CA 2.158 64.267 62.100 0.015 0.000 1.151 183 T CB -0.288 68.588 68.868 0.013 0.000 0.862 183 T HN 0.699 nan 8.240 nan 0.000 0.438 184 L N 1.593 122.832 121.223 0.027 0.000 2.131 184 L HA 0.114 4.454 4.340 0.000 0.000 0.210 184 L C 2.481 179.369 176.870 0.030 0.000 1.092 184 L CA 1.692 56.551 54.840 0.030 0.000 0.759 184 L CB -1.168 40.916 42.059 0.041 0.000 0.903 184 L HN 0.324 nan 8.230 nan 0.000 0.435 185 G N -1.323 107.494 108.800 0.030 0.000 2.509 185 G HA2 0.323 4.283 3.960 0.000 0.000 0.218 185 G HA3 0.323 4.283 3.960 0.000 0.000 0.218 185 G C 0.862 175.769 174.900 0.012 0.000 1.124 185 G CA 0.571 45.685 45.100 0.023 0.000 0.776 185 G HN 0.910 nan 8.290 nan 0.000 0.547 186 G N 0.000 108.806 108.800 0.010 0.000 5.446 186 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 186 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 186 G CA 0.000 45.103 45.100 0.006 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925