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 2i9a_1_A DATA FIRST_RESID 10 DATA SEQUENCE NcDcLNGGTc VSNKYFSNIH WcNcPKKFGG QHcEIDKSKT cYEGNGHFYR DATA SEQUENCE GKASTDTMGR PcLPWNSATV LQQTYHAHRS DALQLGLGKH NYcRNPDNRR DATA SEQUENCE RPWcYVQVGL KPLVQEcMVH DcA 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.554 175.510 0.073 0.000 1.280 10 N CA 0.000 53.094 53.050 0.074 0.000 0.885 10 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 11 c N -0.899 117.741 118.600 0.067 0.000 3.389 11 c HA 0.691 5.233 4.570 -0.046 0.000 0.133 11 c C 0.452 174.615 174.090 0.121 0.000 2.714 11 c CA 1.368 57.714 56.329 0.028 0.000 1.946 11 c CB -0.420 42.064 42.510 -0.043 0.000 3.241 11 c HN 1.082 nan 8.230 nan 0.000 0.403 12 D N -0.443 120.004 120.400 0.078 0.000 2.803 12 D HA -0.147 4.465 4.640 -0.046 0.000 0.233 12 D C -0.279 176.119 176.300 0.164 0.000 1.182 12 D CA 0.719 54.778 54.000 0.098 0.000 0.726 12 D CB -2.098 38.754 40.800 0.087 0.000 0.987 12 D HN 0.634 nan 8.370 nan 0.000 0.412 13 c N 1.196 119.827 118.600 0.052 0.000 2.415 13 c HA 0.758 5.300 4.570 -0.046 0.000 0.369 13 c C 1.167 175.236 174.090 -0.036 0.000 1.279 13 c CA -0.907 55.434 56.329 0.021 0.000 1.886 13 c CB -0.231 42.251 42.510 -0.047 0.000 2.468 13 c HN 0.736 nan 8.230 nan 0.000 0.553 14 L N 3.223 124.418 121.223 -0.047 0.000 2.376 14 L HA 0.492 4.804 4.340 -0.046 0.000 0.267 14 L C 0.653 177.363 176.870 -0.267 0.000 1.035 14 L CA -0.506 54.254 54.840 -0.134 0.000 0.800 14 L CB 0.344 42.339 42.059 -0.107 0.000 1.290 14 L HN 0.683 nan 8.230 nan 0.000 0.462 15 N N 1.265 119.745 118.700 -0.367 0.000 2.735 15 N HA -0.199 4.513 4.740 -0.046 0.000 0.248 15 N C 0.736 175.922 175.510 -0.541 0.000 1.083 15 N CA 1.075 53.734 53.050 -0.652 0.000 0.703 15 N CB -1.112 36.551 38.487 -1.372 0.000 1.005 15 N HN 1.079 nan 8.380 nan 0.000 0.550 16 G N -2.262 106.360 108.800 -0.296 0.000 2.159 16 G HA2 -0.204 3.728 3.960 -0.046 0.000 0.256 16 G HA3 -0.204 3.728 3.960 -0.046 0.000 0.256 16 G C 0.574 175.384 174.900 -0.148 0.000 0.977 16 G CA 0.727 45.713 45.100 -0.191 0.000 0.652 16 G HN 0.903 nan 8.290 nan 0.000 0.531 17 G N -0.746 107.958 108.800 -0.160 0.000 2.594 17 G HA2 0.537 4.470 3.960 -0.046 0.000 0.243 17 G HA3 0.537 4.470 3.960 -0.046 0.000 0.243 17 G C -0.067 174.761 174.900 -0.120 0.000 1.229 17 G CA 0.794 45.827 45.100 -0.112 0.000 0.843 17 G HN 0.684 nan 8.290 nan 0.000 0.578 18 T N 0.234 114.703 114.554 -0.142 0.000 2.809 18 T HA 0.224 4.546 4.350 -0.046 0.000 0.284 18 T C -0.220 174.335 174.700 -0.241 0.000 0.992 18 T CA -0.383 61.614 62.100 -0.172 0.000 0.957 18 T CB 1.191 69.956 68.868 -0.172 0.000 0.942 18 T HN 0.615 nan 8.240 nan 0.000 0.439 19 c N 5.215 123.690 118.600 -0.209 0.000 2.651 19 c HA 0.482 5.024 4.570 -0.046 0.000 0.410 19 c C 0.680 174.596 174.090 -0.290 0.000 1.372 19 c CA -0.317 55.868 56.329 -0.240 0.000 1.707 19 c CB -1.982 40.408 42.510 -0.200 0.000 2.501 19 c HN 0.731 nan 8.230 nan 0.000 0.598 20 V N 4.739 124.381 119.914 -0.453 0.000 2.769 20 V HA 0.817 4.909 4.120 -0.046 0.000 0.312 20 V C 0.046 176.016 176.094 -0.206 0.000 1.061 20 V CA -0.511 61.540 62.300 -0.415 0.000 0.931 20 V CB 1.656 33.080 31.823 -0.665 0.000 1.010 20 V HN 0.871 nan 8.190 nan 0.000 0.433 21 S N 2.507 118.216 115.700 0.015 0.000 2.601 21 S HA 0.293 4.735 4.470 -0.046 0.000 0.271 21 S C 0.150 174.830 174.600 0.133 0.000 1.305 21 S CA -0.588 57.681 58.200 0.116 0.000 1.022 21 S CB 0.644 63.905 63.200 0.101 0.000 0.940 21 S HN 0.980 nan 8.310 nan 0.000 0.525 22 N N 0.886 119.676 118.700 0.151 0.000 2.483 22 N HA 0.004 4.716 4.740 -0.046 0.000 0.264 22 N C 0.779 176.318 175.510 0.049 0.000 1.197 22 N CA 0.022 53.212 53.050 0.233 0.000 0.927 22 N CB 0.740 39.373 38.487 0.244 0.000 1.065 22 N HN 0.782 nan 8.380 nan 0.000 0.461 23 K N 3.071 123.409 120.400 -0.104 0.000 2.209 23 K HA -0.145 4.147 4.320 -0.046 0.000 0.204 23 K C 0.418 176.659 176.600 -0.598 0.000 1.048 23 K CA 1.487 57.510 56.287 -0.439 0.000 0.940 23 K CB 0.138 32.196 32.500 -0.738 0.000 0.729 23 K HN 0.604 nan 8.250 nan 0.000 0.451 24 Y N -1.929 118.359 120.300 -0.019 0.000 2.483 24 Y HA 0.236 4.758 4.550 -0.046 0.000 0.258 24 Y C -0.010 175.615 175.900 -0.458 0.000 1.083 24 Y CA -0.514 57.426 58.100 -0.267 0.000 1.283 24 Y CB 0.507 38.717 38.460 -0.417 0.000 1.178 24 Y HN -0.186 nan 8.280 nan 0.000 0.515 25 F N 0.834 120.843 119.950 0.097 0.000 2.458 25 F HA 0.402 4.901 4.527 -0.046 0.000 0.336 25 F C 0.567 176.359 175.800 -0.012 0.000 1.114 25 F CA -1.784 56.243 58.000 0.047 0.000 0.987 25 F CB 1.176 40.201 39.000 0.043 0.000 1.130 25 F HN -0.250 nan 8.300 nan 0.000 0.458 26 S N 3.251 119.037 115.700 0.142 0.000 2.549 26 S HA 0.074 4.516 4.470 -0.046 0.000 0.286 26 S C 0.539 175.162 174.600 0.037 0.000 1.314 26 S CA -0.429 57.809 58.200 0.064 0.000 1.062 26 S CB 0.250 63.482 63.200 0.053 0.000 0.865 26 S HN 0.807 nan 8.310 nan 0.000 0.498 27 N N -0.218 118.450 118.700 -0.054 0.000 2.800 27 N HA -0.150 4.562 4.740 -0.046 0.000 0.250 27 N C -0.779 174.623 175.510 -0.179 0.000 1.078 27 N CA 1.176 54.172 53.050 -0.091 0.000 0.804 27 N CB -1.491 37.004 38.487 0.013 0.000 1.135 27 N HN 0.781 nan 8.380 nan 0.000 0.565 28 I N 0.270 120.689 120.570 -0.252 0.000 2.493 28 I HA 0.332 4.474 4.170 -0.046 0.000 0.298 28 I C 0.198 176.064 176.117 -0.418 0.000 0.998 28 I CA -0.523 60.661 61.300 -0.193 0.000 1.137 28 I CB 1.407 39.395 38.000 -0.019 0.000 1.310 28 I HN 0.010 nan 8.210 nan 0.000 0.445 29 H N 3.880 123.024 119.070 0.124 0.000 2.928 29 H HA 0.572 5.100 4.556 -0.046 0.000 0.371 29 H C -1.314 174.137 175.328 0.204 0.000 1.186 29 H CA -0.596 55.517 56.048 0.108 0.000 1.134 29 H CB 2.102 31.868 29.762 0.008 0.000 1.824 29 H HN 0.552 nan 8.280 nan 0.000 0.554 30 W N -0.233 121.129 121.300 0.103 0.000 3.062 30 W HA 0.526 5.157 4.660 -0.047 0.000 0.336 30 W C -1.594 174.933 176.519 0.014 0.000 1.224 30 W CA -1.418 55.944 57.345 0.028 0.000 1.159 30 W CB 0.429 29.896 29.460 0.011 0.000 1.454 30 W HN 0.526 nan 8.180 nan 0.000 0.569 31 c N 3.297 121.962 118.600 0.109 0.000 2.373 31 c HA 0.165 4.707 4.570 -0.046 0.000 0.354 31 c C 0.648 174.721 174.090 -0.027 0.000 1.249 31 c CA -0.193 56.102 56.329 -0.057 0.000 1.784 31 c CB -0.939 41.572 42.510 0.002 0.000 2.408 31 c HN 0.410 nan 8.230 nan 0.000 0.542 32 N N 2.530 121.019 118.700 -0.350 0.000 2.401 32 N HA 0.250 4.962 4.740 -0.046 0.000 0.255 32 N C -0.575 174.923 175.510 -0.019 0.000 1.110 32 N CA -0.114 52.827 53.050 -0.181 0.000 0.949 32 N CB 0.391 38.644 38.487 -0.389 0.000 1.110 32 N HN 0.679 nan 8.380 nan 0.000 0.490 33 c N 4.812 123.471 118.600 0.098 0.000 2.370 33 c HA 0.546 5.088 4.570 -0.046 0.000 0.354 33 c C -1.665 172.489 174.090 0.106 0.000 1.218 33 c CA -1.116 55.268 56.329 0.092 0.000 2.154 33 c CB 0.830 43.431 42.510 0.150 0.000 2.391 33 c HN 0.656 nan 8.230 nan 0.000 0.540 34 P HA 0.115 nan 4.420 nan 0.000 0.270 34 P C 0.786 178.191 177.300 0.175 0.000 1.223 34 P CA -0.054 63.130 63.100 0.141 0.000 0.785 34 P CB 0.333 32.137 31.700 0.173 0.000 0.923 35 K N 1.209 121.676 120.400 0.112 0.000 2.209 35 K HA -0.115 4.178 4.320 -0.046 0.000 0.204 35 K C 1.367 177.984 176.600 0.028 0.000 1.048 35 K CA 1.322 57.651 56.287 0.069 0.000 0.940 35 K CB -1.140 31.385 32.500 0.041 0.000 0.729 35 K HN 0.450 nan 8.250 nan 0.000 0.451 36 K N -0.597 119.807 120.400 0.007 0.000 2.486 36 K HA 0.190 4.483 4.320 -0.046 0.000 0.194 36 K C -0.470 175.845 176.600 -0.474 0.000 1.033 36 K CA 0.310 56.461 56.287 -0.228 0.000 1.004 36 K CB -0.114 32.196 32.500 -0.317 0.000 0.798 36 K HN 0.352 nan 8.250 nan 0.000 0.495 37 F N -0.395 119.550 119.950 -0.009 0.000 2.546 37 F HA 0.508 5.008 4.527 -0.046 0.000 0.320 37 F C 0.711 176.520 175.800 0.014 0.000 1.076 37 F CA -0.999 56.996 58.000 -0.008 0.000 0.928 37 F CB 2.064 41.059 39.000 -0.009 0.000 1.189 37 F HN -0.184 nan 8.300 nan 0.000 0.465 38 G N -0.360 108.555 108.800 0.193 0.000 2.798 38 G HA2 0.687 4.619 3.960 -0.046 0.000 0.286 38 G HA3 0.687 4.619 3.960 -0.046 0.000 0.286 38 G C -0.653 174.339 174.900 0.152 0.000 1.389 38 G CA -0.609 44.577 45.100 0.143 0.000 0.894 38 G HN 1.217 nan 8.290 nan 0.000 0.488 39 G N -1.472 107.406 108.800 0.129 0.000 2.570 39 G HA2 0.063 3.995 3.960 -0.046 0.000 0.686 39 G HA3 0.063 3.995 3.960 -0.046 0.000 0.686 39 G C 0.551 175.511 174.900 0.101 0.000 1.257 39 G CA 0.595 45.773 45.100 0.130 0.000 0.846 39 G HN 0.996 nan 8.290 nan 0.000 0.627 40 Q N -0.828 119.010 119.800 0.063 0.000 2.234 40 Q HA -0.125 4.187 4.340 -0.046 0.000 0.206 40 Q C 1.409 177.254 176.000 -0.257 0.000 0.980 40 Q CA 2.078 57.835 55.803 -0.076 0.000 0.869 40 Q CB -0.082 28.593 28.738 -0.104 0.000 0.912 40 Q HN 0.744 nan 8.270 nan 0.000 0.436 41 H N -2.144 116.972 119.070 0.076 0.000 2.581 41 H HA 0.206 4.734 4.556 -0.047 0.000 0.275 41 H C 0.237 175.578 175.328 0.022 0.000 1.126 41 H CA 0.304 56.377 56.048 0.041 0.000 1.097 41 H CB 0.381 30.157 29.762 0.024 0.000 1.626 41 H HN 0.267 nan 8.280 nan 0.000 0.565 42 c N 2.947 121.625 118.600 0.129 0.000 4.365 42 c HA -0.131 4.411 4.570 -0.046 0.000 0.299 42 c C 2.165 176.333 174.090 0.129 0.000 1.409 42 c CA 1.075 57.475 56.329 0.118 0.000 2.007 42 c CB -1.868 40.651 42.510 0.015 0.000 1.264 42 c HN 0.723 nan 8.230 nan 0.000 0.777 43 E N -0.140 120.158 120.200 0.164 0.000 2.442 43 E HA 0.072 4.394 4.350 -0.046 0.000 0.195 43 E C 0.454 177.144 176.600 0.150 0.000 1.030 43 E CA 0.603 57.083 56.400 0.134 0.000 0.869 43 E CB 0.223 30.000 29.700 0.128 0.000 0.857 43 E HN 0.669 nan 8.360 nan 0.000 0.505 44 I N 2.852 123.528 120.570 0.177 0.000 2.354 44 I HA 0.206 4.349 4.170 -0.046 0.000 0.292 44 I C -0.166 175.995 176.117 0.074 0.000 0.989 44 I CA -1.098 60.252 61.300 0.084 0.000 1.188 44 I CB 1.228 39.270 38.000 0.070 0.000 1.342 44 I HN -0.100 nan 8.210 nan 0.000 0.457 45 D N 6.312 126.649 120.400 -0.104 0.000 2.365 45 D HA 0.130 4.742 4.640 -0.046 0.000 0.237 45 D C 0.828 176.885 176.300 -0.404 0.000 1.190 45 D CA -0.038 53.695 54.000 -0.446 0.000 0.867 45 D CB 1.019 41.583 40.800 -0.394 0.000 1.050 45 D HN 0.421 nan 8.370 nan 0.000 0.491 46 K N 1.145 121.309 120.400 -0.393 0.000 2.365 46 K HA -0.040 4.252 4.320 -0.046 0.000 0.197 46 K C 1.643 178.105 176.600 -0.231 0.000 1.042 46 K CA 0.514 56.650 56.287 -0.252 0.000 0.987 46 K CB 0.339 32.741 32.500 -0.164 0.000 0.779 46 K HN 0.306 nan 8.250 nan 0.000 0.484 47 S N -0.132 115.400 115.700 -0.279 0.000 2.524 47 S HA 0.126 4.569 4.470 -0.046 0.000 0.222 47 S C 0.570 175.087 174.600 -0.139 0.000 1.040 47 S CA -0.392 57.697 58.200 -0.186 0.000 0.915 47 S CB 0.265 63.363 63.200 -0.170 0.000 0.831 47 S HN -0.053 nan 8.310 nan 0.000 0.492 48 K N 2.577 122.877 120.400 -0.165 0.000 2.451 48 K HA 0.093 4.385 4.320 -0.046 0.000 0.280 48 K C 0.613 177.234 176.600 0.034 0.000 1.020 48 K CA 0.966 57.221 56.287 -0.053 0.000 1.008 48 K CB 0.755 33.235 32.500 -0.034 0.000 0.917 48 K HN 0.550 nan 8.250 nan 0.000 0.478 49 T N -1.418 113.173 114.554 0.061 0.000 3.044 49 T HA 0.163 4.485 4.350 -0.046 0.000 0.260 49 T C 0.636 175.390 174.700 0.090 0.000 1.019 49 T CA -0.493 61.649 62.100 0.071 0.000 0.921 49 T CB -0.643 68.245 68.868 0.034 0.000 1.053 49 T HN 0.643 nan 8.240 nan 0.000 0.533 50 c N 0.305 118.975 118.600 0.117 0.000 3.332 50 c HA 0.911 5.453 4.570 -0.046 0.000 0.329 50 c C -1.177 172.980 174.090 0.111 0.000 1.434 50 c CA -2.000 54.347 56.329 0.030 0.000 1.314 50 c CB 0.391 42.869 42.510 -0.052 0.000 1.664 50 c HN 0.539 nan 8.230 nan 0.000 0.457 51 Y N -0.533 119.757 120.300 -0.016 0.000 2.528 51 Y HA 0.863 5.403 4.550 -0.016 0.000 0.335 51 Y C -0.345 175.599 175.900 0.073 0.000 1.093 51 Y CA -0.964 57.166 58.100 0.049 0.000 1.134 51 Y CB 0.724 39.099 38.460 -0.142 0.000 1.253 51 Y HN 0.772 nan 8.280 nan 0.000 0.478 52 E N 1.051 121.413 120.200 0.270 0.000 2.195 52 E HA 0.493 4.816 4.350 -0.046 0.000 0.271 52 E C 0.332 177.094 176.600 0.269 0.000 0.923 52 E CA -0.162 56.344 56.400 0.177 0.000 0.790 52 E CB 1.712 31.502 29.700 0.151 0.000 1.155 52 E HN 1.084 nan 8.360 nan 0.000 0.402 53 G N 3.468 112.386 108.800 0.198 0.000 2.591 53 G HA2 -0.407 3.526 3.960 -0.046 0.000 0.298 53 G HA3 -0.407 3.526 3.960 -0.046 0.000 0.298 53 G C 0.614 175.670 174.900 0.261 0.000 1.195 53 G CA 0.640 45.856 45.100 0.194 0.000 0.989 53 G HN 0.735 nan 8.290 nan 0.000 0.551 54 N N 2.418 121.225 118.700 0.178 0.000 2.398 54 N HA 0.370 5.082 4.740 -0.046 0.000 0.188 54 N C 1.737 177.240 175.510 -0.012 0.000 1.122 54 N CA 1.504 54.605 53.050 0.085 0.000 0.866 54 N CB -0.106 38.387 38.487 0.010 0.000 0.970 54 N HN 2.420 nan 8.380 nan 0.000 0.462 55 G N 0.166 109.048 108.800 0.136 0.000 2.153 55 G HA2 -0.382 3.550 3.960 -0.046 0.000 0.252 55 G HA3 -0.382 3.550 3.960 -0.046 0.000 0.252 55 G C 0.645 175.565 174.900 0.034 0.000 0.994 55 G CA 0.637 45.791 45.100 0.090 0.000 0.698 55 G HN 0.604 nan 8.290 nan 0.000 0.521 56 H N -0.352 118.615 119.070 -0.173 0.000 2.426 56 H HA 0.029 4.556 4.556 -0.048 0.000 0.298 56 H C 1.686 176.647 175.328 -0.612 0.000 1.107 56 H CA 1.859 57.626 56.048 -0.468 0.000 1.298 56 H CB -0.180 29.182 29.762 -0.667 0.000 1.377 56 H HN 0.529 nan 8.280 nan 0.000 0.519 57 F N -1.350 118.593 119.950 -0.010 0.000 2.668 57 F HA 0.134 4.631 4.527 -0.049 0.000 0.301 57 F C -0.135 175.676 175.800 0.018 0.000 1.106 57 F CA -0.747 57.201 58.000 -0.087 0.000 1.289 57 F CB -0.687 38.260 39.000 -0.088 0.000 1.006 57 F HN -0.009 nan 8.300 nan 0.000 0.535 58 Y N 2.796 123.143 120.300 0.077 0.000 2.721 58 Y HA 0.130 4.654 4.550 -0.044 0.000 0.329 58 Y C 0.922 176.838 175.900 0.026 0.000 1.211 58 Y CA 0.148 58.289 58.100 0.068 0.000 1.512 58 Y CB 0.450 38.938 38.460 0.047 0.000 1.249 58 Y HN 0.006 nan 8.280 nan 0.000 0.549 59 R N 4.632 124.713 120.500 -0.698 0.000 2.616 59 R HA 0.234 4.546 4.340 -0.046 0.000 0.427 59 R C 0.495 176.379 176.300 -0.693 0.000 1.030 59 R CA 0.301 56.099 56.100 -0.504 0.000 1.133 59 R CB 0.407 30.633 30.300 -0.124 0.000 1.444 59 R HN 0.880 nan 8.270 nan 0.000 0.578 60 G N 0.532 108.504 108.800 -1.380 0.000 2.516 60 G HA2 0.123 4.056 3.960 -0.046 0.000 0.276 60 G HA3 0.123 4.056 3.960 -0.046 0.000 0.276 60 G C 0.352 174.884 174.900 -0.613 0.000 1.390 60 G CA -0.359 44.257 45.100 -0.807 0.000 1.050 60 G HN 0.029 nan 8.290 nan 0.000 0.519 61 K N 0.033 120.126 120.400 -0.512 0.000 2.440 61 K HA 0.364 4.657 4.320 -0.046 0.000 0.206 61 K C 0.799 177.192 176.600 -0.345 0.000 1.025 61 K CA -0.192 55.519 56.287 -0.960 0.000 1.135 61 K CB 0.880 32.851 32.500 -0.882 0.000 0.856 61 K HN 0.458 nan 8.250 nan 0.000 0.502 62 A N 1.760 124.602 122.820 0.036 0.000 2.540 62 A HA 0.082 4.374 4.320 -0.046 0.000 0.239 62 A C 0.794 178.501 177.584 0.205 0.000 1.061 62 A CA 0.391 52.500 52.037 0.120 0.000 0.758 62 A CB 0.067 19.132 19.000 0.108 0.000 0.991 62 A HN 0.304 nan 8.150 nan 0.000 0.502 63 S N 0.282 116.088 115.700 0.177 0.000 3.078 63 S HA 0.326 4.768 4.470 -0.046 0.000 0.248 63 S C -0.164 174.504 174.600 0.114 0.000 0.857 63 S CA 0.070 58.400 58.200 0.216 0.000 1.139 63 S CB -0.145 63.241 63.200 0.309 0.000 1.186 63 S HN 0.714 nan 8.310 nan 0.000 0.567 64 T N 3.140 117.740 114.554 0.077 0.000 2.886 64 T HA 0.564 4.886 4.350 -0.046 0.000 0.292 64 T C -0.924 173.792 174.700 0.028 0.000 1.012 64 T CA -0.592 61.535 62.100 0.045 0.000 0.982 64 T CB 1.768 70.658 68.868 0.036 0.000 1.018 64 T HN 0.506 nan 8.240 nan 0.000 0.451 65 D N 0.743 121.159 120.400 0.027 0.000 2.411 65 D HA 0.106 4.719 4.640 -0.046 0.000 0.251 65 D C 1.553 177.860 176.300 0.012 0.000 1.201 65 D CA -0.381 53.632 54.000 0.023 0.000 0.996 65 D CB 0.300 41.118 40.800 0.031 0.000 1.101 65 D HN 0.514 nan 8.370 nan 0.000 0.504 66 T N -2.763 111.797 114.554 0.010 0.000 3.007 66 T HA -0.107 4.215 4.350 -0.046 0.000 0.270 66 T C 1.471 176.183 174.700 0.019 0.000 1.107 66 T CA 0.600 62.706 62.100 0.010 0.000 1.118 66 T CB -0.259 68.618 68.868 0.015 0.000 0.889 66 T HN 0.318 nan 8.240 nan 0.000 0.506 67 M N 0.779 120.390 119.600 0.018 0.000 2.494 67 M HA 0.344 4.796 4.480 -0.046 0.000 0.232 67 M C 1.747 178.059 176.300 0.020 0.000 1.137 67 M CA 0.474 55.786 55.300 0.019 0.000 1.012 67 M CB -0.719 31.890 32.600 0.016 0.000 1.567 67 M HN 0.601 nan 8.290 nan 0.000 0.486 68 G N 2.022 110.834 108.800 0.021 0.000 2.137 68 G HA2 -0.258 3.675 3.960 -0.046 0.000 0.237 68 G HA3 -0.258 3.675 3.960 -0.046 0.000 0.237 68 G C -0.023 174.890 174.900 0.021 0.000 1.002 68 G CA -0.078 45.035 45.100 0.022 0.000 0.702 68 G HN 0.454 nan 8.290 nan 0.000 0.515 69 R N 0.696 121.208 120.500 0.021 0.000 2.474 69 R HA 0.533 4.845 4.340 -0.046 0.000 0.295 69 R C -2.381 173.932 176.300 0.022 0.000 0.980 69 R CA -1.950 54.161 56.100 0.020 0.000 0.934 69 R CB 1.645 31.955 30.300 0.017 0.000 1.101 69 R HN 0.116 nan 8.270 nan 0.000 0.469 70 P HA 0.052 nan 4.420 nan 0.000 0.276 70 P C -0.261 177.043 177.300 0.008 0.000 1.230 70 P CA -0.367 62.746 63.100 0.021 0.000 0.776 70 P CB 0.578 32.288 31.700 0.017 0.000 0.888 71 c N 3.730 122.334 118.600 0.006 0.000 2.679 71 c HA 0.103 4.645 4.570 -0.046 0.000 0.417 71 c C 1.402 175.439 174.090 -0.088 0.000 1.302 71 c CA -0.179 56.125 56.329 -0.042 0.000 1.973 71 c CB -1.115 41.371 42.510 -0.041 0.000 2.715 71 c HN 0.478 nan 8.230 nan 0.000 0.628 72 L N 4.771 125.916 121.223 -0.130 0.000 2.439 72 L HA 0.256 4.569 4.340 -0.046 0.000 0.269 72 L C -1.917 174.775 176.870 -0.296 0.000 1.179 72 L CA -1.206 53.540 54.840 -0.157 0.000 0.828 72 L CB 0.207 42.201 42.059 -0.109 0.000 1.106 72 L HN 0.411 nan 8.230 nan 0.000 0.467 73 P HA -0.033 nan 4.420 nan 0.000 0.271 73 P C -0.367 176.782 177.300 -0.253 0.000 1.216 73 P CA -0.039 62.923 63.100 -0.230 0.000 0.776 73 P CB 0.341 31.972 31.700 -0.115 0.000 0.881 74 W N 1.406 122.658 121.300 -0.080 0.000 2.611 74 W HA -0.081 4.550 4.660 -0.049 0.000 0.251 74 W C 1.476 177.957 176.519 -0.064 0.000 1.265 74 W CA 0.563 57.885 57.345 -0.038 0.000 1.295 74 W CB -0.737 28.653 29.460 -0.116 0.000 1.129 74 W HN 0.391 nan 8.180 nan 0.000 0.630 75 N N 0.224 118.948 118.700 0.040 0.000 2.234 75 N HA 0.007 4.720 4.740 -0.046 0.000 0.227 75 N C 0.072 175.520 175.510 -0.102 0.000 1.151 75 N CA 0.304 53.315 53.050 -0.065 0.000 0.865 75 N CB -0.718 37.753 38.487 -0.026 0.000 1.066 75 N HN -0.066 nan 8.380 nan 0.000 0.515 76 S N -0.742 114.905 115.700 -0.090 0.000 2.576 76 S HA 0.498 4.940 4.470 -0.046 0.000 0.276 76 S C 1.540 176.067 174.600 -0.122 0.000 1.339 76 S CA -0.171 57.972 58.200 -0.095 0.000 1.039 76 S CB 1.495 64.638 63.200 -0.095 0.000 0.902 76 S HN 0.328 nan 8.310 nan 0.000 0.516 77 A N 2.199 124.955 122.820 -0.106 0.000 1.927 77 A HA -0.119 4.173 4.320 -0.046 0.000 0.220 77 A C 2.354 179.859 177.584 -0.132 0.000 1.185 77 A CA 2.442 54.411 52.037 -0.114 0.000 0.639 77 A CB -1.826 17.127 19.000 -0.080 0.000 0.820 77 A HN 0.954 nan 8.150 nan 0.000 0.451 78 T N -1.276 113.205 114.554 -0.122 0.000 2.777 78 T HA -0.081 4.242 4.350 -0.046 0.000 0.266 78 T C 1.740 176.322 174.700 -0.196 0.000 1.040 78 T CA 1.669 63.686 62.100 -0.140 0.000 1.141 78 T CB -0.351 68.447 68.868 -0.117 0.000 0.868 78 T HN 0.122 nan 8.240 nan 0.000 0.444 79 V N 1.466 121.262 119.914 -0.196 0.000 2.515 79 V HA -0.001 4.091 4.120 -0.046 0.000 0.250 79 V C 2.537 178.549 176.094 -0.137 0.000 1.058 79 V CA 1.184 63.355 62.300 -0.217 0.000 1.064 79 V CB -0.555 31.218 31.823 -0.082 0.000 0.675 79 V HN 0.483 nan 8.190 nan 0.000 0.461 80 L N -0.336 120.757 121.223 -0.216 0.000 2.353 80 L HA -0.205 4.107 4.340 -0.046 0.000 0.220 80 L C 2.223 178.822 176.870 -0.452 0.000 1.133 80 L CA 1.312 55.873 54.840 -0.466 0.000 0.798 80 L CB -0.354 41.448 42.059 -0.427 0.000 0.922 80 L HN 0.445 nan 8.230 nan 0.000 0.445 81 Q N -1.317 118.336 119.800 -0.245 0.000 2.319 81 Q HA 0.057 4.369 4.340 -0.046 0.000 0.202 81 Q C 0.322 176.257 176.000 -0.109 0.000 0.896 81 Q CA -0.072 55.633 55.803 -0.164 0.000 0.942 81 Q CB 0.557 29.217 28.738 -0.131 0.000 1.083 81 Q HN 0.398 nan 8.270 nan 0.000 0.510 82 Q N -0.691 119.052 119.800 -0.094 0.000 2.364 82 Q HA 0.241 4.553 4.340 -0.046 0.000 0.204 82 Q C 1.191 177.269 176.000 0.129 0.000 1.002 82 Q CA -0.118 55.650 55.803 -0.059 0.000 1.012 82 Q CB 0.227 28.737 28.738 -0.379 0.000 1.188 82 Q HN -0.072 nan 8.270 nan 0.000 0.522 83 T N -0.170 114.459 114.554 0.125 0.000 2.777 83 T HA -0.048 4.275 4.350 -0.046 0.000 0.266 83 T C -0.085 174.507 174.700 -0.180 0.000 1.040 83 T CA 1.487 63.537 62.100 -0.083 0.000 1.141 83 T CB -0.126 68.574 68.868 -0.280 0.000 0.868 83 T HN 0.277 nan 8.240 nan 0.000 0.444 84 Y N 2.064 122.654 120.300 0.484 0.000 2.334 84 Y HA 0.525 5.048 4.550 -0.044 0.000 0.336 84 Y C 0.253 176.480 175.900 0.546 0.000 0.960 84 Y CA -1.464 56.873 58.100 0.394 0.000 1.164 84 Y CB 0.644 39.394 38.460 0.482 0.000 1.155 84 Y HN 0.380 nan 8.280 nan 0.000 0.478 85 H N -1.013 118.304 119.070 0.413 0.000 2.981 85 H HA 0.663 5.191 4.556 -0.046 0.000 0.327 85 H C -0.082 175.353 175.328 0.179 0.000 1.342 85 H CA -0.824 55.434 56.048 0.350 0.000 1.123 85 H CB 0.778 30.648 29.762 0.181 0.000 1.851 85 H HN 0.428 nan 8.280 nan 0.000 0.531 86 A N -0.596 122.422 122.820 0.331 0.000 2.172 86 A HA -0.091 4.202 4.320 -0.046 0.000 0.216 86 A C 1.039 178.846 177.584 0.370 0.000 1.154 86 A CA 1.265 53.433 52.037 0.219 0.000 0.701 86 A CB -1.095 18.004 19.000 0.165 0.000 0.789 86 A HN 0.824 nan 8.150 nan 0.000 0.465 87 H N -1.091 118.206 119.070 0.378 0.000 2.539 87 H HA 0.147 4.675 4.556 -0.046 0.000 0.269 87 H C 0.313 175.746 175.328 0.174 0.000 0.980 87 H CA -0.655 55.552 56.048 0.265 0.000 1.152 87 H CB 0.253 30.155 29.762 0.234 0.000 1.407 87 H HN 0.353 nan 8.280 nan 0.000 0.564 88 R N 1.156 121.710 120.500 0.089 0.000 2.698 88 R HA -0.055 4.258 4.340 -0.046 0.000 0.266 88 R C 1.478 177.781 176.300 0.005 0.000 1.026 88 R CA 0.403 56.468 56.100 -0.057 0.000 1.102 88 R CB 0.665 30.838 30.300 -0.212 0.000 0.978 88 R HN 0.306 nan 8.270 nan 0.000 0.436 89 S N 0.666 116.369 115.700 0.005 0.000 2.419 89 S HA -0.151 4.292 4.470 -0.046 0.000 0.233 89 S C 0.928 175.519 174.600 -0.015 0.000 1.016 89 S CA 1.369 59.569 58.200 0.001 0.000 0.974 89 S CB -0.090 63.113 63.200 0.004 0.000 0.786 89 S HN 0.783 nan 8.310 nan 0.000 0.492 90 D N 0.898 121.286 120.400 -0.020 0.000 2.388 90 D HA 0.464 5.077 4.640 -0.046 0.000 0.221 90 D C 1.403 177.674 176.300 -0.048 0.000 1.133 90 D CA 0.363 54.347 54.000 -0.027 0.000 0.831 90 D CB -0.081 40.716 40.800 -0.005 0.000 0.962 90 D HN 0.398 nan 8.370 nan 0.000 0.502 91 A N 0.555 123.344 122.820 -0.052 0.000 1.940 91 A HA -0.126 4.167 4.320 -0.046 0.000 0.219 91 A C 2.008 179.537 177.584 -0.091 0.000 1.176 91 A CA 1.151 53.144 52.037 -0.075 0.000 0.631 91 A CB -0.632 18.348 19.000 -0.034 0.000 0.814 91 A HN 0.342 nan 8.150 nan 0.000 0.446 92 L N -0.588 120.581 121.223 -0.090 0.000 2.017 92 L HA -0.133 4.179 4.340 -0.046 0.000 0.208 92 L C 2.933 179.743 176.870 -0.100 0.000 1.073 92 L CA 2.993 57.763 54.840 -0.116 0.000 0.745 92 L CB -1.053 40.877 42.059 -0.215 0.000 0.894 92 L HN 0.492 nan 8.230 nan 0.000 0.432 93 Q N -0.387 119.360 119.800 -0.088 0.000 2.181 93 Q HA -0.122 4.191 4.340 -0.046 0.000 0.205 93 Q C 2.109 178.067 176.000 -0.071 0.000 0.980 93 Q CA 2.210 57.975 55.803 -0.063 0.000 0.862 93 Q CB -1.204 27.511 28.738 -0.038 0.000 0.905 93 Q HN 0.727 nan 8.270 nan 0.000 0.429 94 L N -1.226 119.933 121.223 -0.106 0.000 2.558 94 L HA 0.300 4.612 4.340 -0.046 0.000 0.225 94 L C 1.720 178.452 176.870 -0.229 0.000 1.128 94 L CA 0.427 55.162 54.840 -0.174 0.000 0.868 94 L CB 0.155 42.103 42.059 -0.185 0.000 1.006 94 L HN 0.628 nan 8.230 nan 0.000 0.454 95 G N 0.930 109.638 108.800 -0.154 0.000 2.143 95 G HA2 -0.277 3.655 3.960 -0.046 0.000 0.248 95 G HA3 -0.277 3.655 3.960 -0.046 0.000 0.248 95 G C 0.098 174.918 174.900 -0.134 0.000 0.991 95 G CA -0.167 44.873 45.100 -0.101 0.000 0.689 95 G HN 0.254 nan 8.290 nan 0.000 0.522 96 L N 0.694 121.740 121.223 -0.295 0.000 2.255 96 L HA 0.691 5.003 4.340 -0.046 0.000 0.289 96 L C 1.060 177.775 176.870 -0.258 0.000 1.046 96 L CA 0.015 54.534 54.840 -0.535 0.000 0.816 96 L CB 1.075 42.792 42.059 -0.569 0.000 1.197 96 L HN 0.266 nan 8.230 nan 0.000 0.427 97 G N 2.358 110.897 108.800 -0.434 0.000 3.166 97 G HA2 0.399 4.332 3.960 -0.046 0.000 0.267 97 G HA3 0.399 4.332 3.960 -0.046 0.000 0.267 97 G C -0.825 173.901 174.900 -0.288 0.000 1.256 97 G CA -0.686 44.281 45.100 -0.222 0.000 0.859 97 G HN 0.428 nan 8.290 nan 0.000 0.590 98 K N 1.630 121.982 120.400 -0.080 0.000 2.307 98 K HA 0.341 4.634 4.320 -0.046 0.000 0.240 98 K C -0.663 175.920 176.600 -0.029 0.000 1.214 98 K CA -0.068 56.201 56.287 -0.031 0.000 1.149 98 K CB -0.183 32.345 32.500 0.047 0.000 1.668 98 K HN 0.710 nan 8.250 nan 0.000 0.314 99 H N -1.586 117.463 119.070 -0.035 0.000 2.917 99 H HA 0.197 4.725 4.556 -0.045 0.000 0.299 99 H C -0.788 174.416 175.328 -0.206 0.000 1.418 99 H CA -1.313 54.551 56.048 -0.307 0.000 1.138 99 H CB 0.237 29.569 29.762 -0.717 0.000 1.830 99 H HN 0.109 nan 8.280 nan 0.000 0.514 100 N N 0.195 118.798 118.700 -0.162 0.000 2.535 100 N HA 0.111 4.823 4.740 -0.046 0.000 0.294 100 N C -1.275 174.358 175.510 0.204 0.000 1.408 100 N CA -0.392 52.619 53.050 -0.066 0.000 0.927 100 N CB -0.296 38.133 38.487 -0.097 0.000 1.276 100 N HN 0.385 nan 8.380 nan 0.000 0.505 101 Y N 0.248 120.918 120.300 0.617 0.000 2.310 101 Y HA 0.322 4.846 4.550 -0.043 0.000 0.326 101 Y C 1.103 177.301 175.900 0.496 0.000 1.151 101 Y CA -1.998 56.326 58.100 0.373 0.000 1.195 101 Y CB 0.618 39.110 38.460 0.054 0.000 1.210 101 Y HN 0.084 nan 8.280 nan 0.000 0.483 102 c N 5.622 124.515 118.600 0.487 0.000 2.590 102 c HA 0.239 4.781 4.570 -0.046 0.000 0.411 102 c C 0.805 175.067 174.090 0.286 0.000 1.420 102 c CA -0.435 56.086 56.329 0.319 0.000 1.643 102 c CB -1.309 41.288 42.510 0.144 0.000 2.528 102 c HN 0.649 nan 8.230 nan 0.000 0.606 103 R N 2.284 122.793 120.500 0.016 0.000 2.987 103 R HA 0.457 4.769 4.340 -0.046 0.000 0.248 103 R C -0.600 175.330 176.300 -0.616 0.000 1.264 103 R CA -0.804 55.136 56.100 -0.266 0.000 1.026 103 R CB 0.858 30.844 30.300 -0.523 0.000 1.286 103 R HN 0.600 nan 8.270 nan 0.000 0.483 104 N N 0.992 119.377 118.700 -0.525 0.000 2.673 104 N HA 0.189 4.901 4.740 -0.046 0.000 0.265 104 N C -2.193 173.175 175.510 -0.237 0.000 1.709 104 N CA -1.225 51.586 53.050 -0.399 0.000 0.792 104 N CB 0.696 39.089 38.487 -0.158 0.000 1.286 104 N HN 0.158 nan 8.380 nan 0.000 0.506 105 P HA 0.033 nan 4.420 nan 0.000 0.229 105 P C 0.054 177.194 177.300 -0.266 0.000 1.160 105 P CA 0.961 63.822 63.100 -0.399 0.000 0.777 105 P CB 0.297 31.558 31.700 -0.730 0.000 0.814 106 D N -2.113 118.162 120.400 -0.208 0.000 2.402 106 D HA 0.035 4.647 4.640 -0.046 0.000 0.216 106 D C 0.199 176.447 176.300 -0.086 0.000 1.128 106 D CA -0.830 53.131 54.000 -0.066 0.000 0.833 106 D CB -1.278 39.558 40.800 0.059 0.000 0.971 106 D HN -0.126 nan 8.370 nan 0.000 0.503 107 N N 0.725 119.315 118.700 -0.183 0.000 2.758 107 N HA -0.193 4.520 4.740 -0.046 0.000 0.248 107 N C -0.581 174.848 175.510 -0.135 0.000 1.076 107 N CA 0.331 53.185 53.050 -0.327 0.000 0.696 107 N CB -0.799 37.386 38.487 -0.505 0.000 0.979 107 N HN 0.339 nan 8.380 nan 0.000 0.550 108 R N -0.030 120.458 120.500 -0.019 0.000 2.840 108 R HA 0.140 4.452 4.340 -0.046 0.000 0.282 108 R C 1.819 178.100 176.300 -0.031 0.000 1.133 108 R CA 0.252 56.344 56.100 -0.013 0.000 1.208 108 R CB 0.228 30.543 30.300 0.025 0.000 1.160 108 R HN 0.448 nan 8.270 nan 0.000 0.576 109 R N 0.756 121.238 120.500 -0.030 0.000 2.189 109 R HA -0.062 4.250 4.340 -0.046 0.000 0.223 109 R C 0.439 176.706 176.300 -0.054 0.000 1.092 109 R CA 1.095 57.181 56.100 -0.023 0.000 0.989 109 R CB -0.094 30.203 30.300 -0.005 0.000 0.876 109 R HN 0.572 nan 8.270 nan 0.000 0.457 110 R N -0.669 119.767 120.500 -0.107 0.000 2.716 110 R HA 0.447 4.759 4.340 -0.046 0.000 0.271 110 R C -3.285 172.865 176.300 -0.249 0.000 1.028 110 R CA -2.245 53.647 56.100 -0.348 0.000 0.883 110 R CB 0.991 31.062 30.300 -0.382 0.000 1.250 110 R HN -0.210 nan 8.270 nan 0.000 0.465 111 P HA -0.005 nan 4.420 nan 0.000 0.267 111 P C -0.908 176.364 177.300 -0.046 0.000 1.201 111 P CA 0.115 63.041 63.100 -0.289 0.000 0.775 111 P CB 0.266 31.703 31.700 -0.439 0.000 0.854 112 W N 0.481 121.736 121.300 -0.075 0.000 2.988 112 W HA 0.603 5.233 4.660 -0.049 0.000 0.355 112 W C -1.679 174.868 176.519 0.047 0.000 1.233 112 W CA -0.924 56.391 57.345 -0.050 0.000 1.176 112 W CB 0.466 29.869 29.460 -0.096 0.000 1.477 112 W HN 0.639 nan 8.180 nan 0.000 0.582 113 c N -1.116 117.706 118.600 0.369 0.000 3.321 113 c HA 0.677 5.219 4.570 -0.046 0.000 0.329 113 c C -1.058 173.085 174.090 0.087 0.000 1.394 113 c CA -1.015 55.356 56.329 0.070 0.000 1.291 113 c CB 0.996 43.452 42.510 -0.090 0.000 1.606 113 c HN 0.624 nan 8.230 nan 0.000 0.463 114 Y N 0.686 120.996 120.300 0.016 0.000 2.359 114 Y HA 0.566 5.090 4.550 -0.044 0.000 0.330 114 Y C 0.641 176.506 175.900 -0.057 0.000 1.143 114 Y CA -0.036 58.075 58.100 0.019 0.000 1.318 114 Y CB 0.758 39.199 38.460 -0.032 0.000 1.234 114 Y HN 0.598 nan 8.280 nan 0.000 0.522 115 V N 3.036 123.037 119.914 0.146 0.000 2.735 115 V HA 0.254 4.346 4.120 -0.046 0.000 0.310 115 V C -0.542 175.584 176.094 0.055 0.000 1.061 115 V CA -1.264 61.074 62.300 0.064 0.000 0.913 115 V CB 1.907 33.758 31.823 0.046 0.000 1.005 115 V HN 0.579 nan 8.190 nan 0.000 0.428 116 Q N 2.949 122.762 119.800 0.022 0.000 2.307 116 Q HA 0.374 4.687 4.340 -0.046 0.000 0.261 116 Q C -0.988 175.018 176.000 0.011 0.000 1.051 116 Q CA 0.257 56.066 55.803 0.009 0.000 0.911 116 Q CB 0.923 29.657 28.738 -0.007 0.000 1.227 116 Q HN 0.573 nan 8.270 nan 0.000 0.418 117 V N 5.639 125.560 119.914 0.013 0.000 2.304 117 V HA 0.579 4.672 4.120 -0.046 0.000 0.278 117 V C 1.080 177.176 176.094 0.004 0.000 1.018 117 V CA 0.092 62.398 62.300 0.010 0.000 0.814 117 V CB 0.271 32.102 31.823 0.014 0.000 1.021 117 V HN 1.040 nan 8.190 nan 0.000 0.440 118 G N 4.489 113.290 108.800 0.001 0.000 2.672 118 G HA2 -0.320 3.613 3.960 -0.046 0.000 0.332 118 G HA3 -0.320 3.613 3.960 -0.046 0.000 0.332 118 G C 0.712 175.608 174.900 -0.006 0.000 1.213 118 G CA 0.866 45.965 45.100 -0.003 0.000 0.980 118 G HN 0.506 nan 8.290 nan 0.000 0.548 119 L N 2.487 123.705 121.223 -0.007 0.000 2.179 119 L HA 0.268 4.581 4.340 -0.046 0.000 0.208 119 L C 1.793 178.654 176.870 -0.016 0.000 1.096 119 L CA 2.318 57.151 54.840 -0.012 0.000 0.779 119 L CB -0.761 41.292 42.059 -0.011 0.000 0.922 119 L HN 0.778 nan 8.230 nan 0.000 0.443 120 K N 0.165 120.558 120.400 -0.011 0.000 2.267 120 K HA 0.509 4.802 4.320 -0.046 0.000 0.246 120 K C -2.828 173.770 176.600 -0.003 0.000 0.954 120 K CA -2.043 54.236 56.287 -0.014 0.000 0.824 120 K CB 1.720 34.215 32.500 -0.008 0.000 1.167 120 K HN -0.224 nan 8.250 nan 0.000 0.431 121 P HA 0.246 nan 4.420 nan 0.000 0.281 121 P C -0.817 176.548 177.300 0.109 0.000 1.252 121 P CA -0.307 62.809 63.100 0.026 0.000 0.778 121 P CB 0.808 32.462 31.700 -0.077 0.000 0.895 122 L N 3.067 124.386 121.223 0.160 0.000 2.362 122 L HA 0.394 4.706 4.340 -0.046 0.000 0.271 122 L C 0.155 177.127 176.870 0.170 0.000 1.002 122 L CA -1.522 53.406 54.840 0.147 0.000 0.818 122 L CB 2.431 44.524 42.059 0.058 0.000 1.298 122 L HN 0.063 nan 8.230 nan 0.000 0.420 123 V N 3.289 123.235 119.914 0.055 0.000 2.485 123 V HA 0.077 4.169 4.120 -0.046 0.000 0.287 123 V C 0.024 176.055 176.094 -0.104 0.000 1.022 123 V CA -0.044 62.139 62.300 -0.195 0.000 1.067 123 V CB 0.499 31.969 31.823 -0.587 0.000 0.967 123 V HN 0.643 nan 8.190 nan 0.000 0.479 124 Q N 3.614 123.416 119.800 0.003 0.000 2.372 124 Q HA 0.459 4.771 4.340 -0.046 0.000 0.273 124 Q C -0.469 175.584 176.000 0.089 0.000 1.078 124 Q CA -0.649 55.169 55.803 0.025 0.000 0.806 124 Q CB 2.725 31.486 28.738 0.038 0.000 1.332 124 Q HN 0.731 nan 8.270 nan 0.000 0.435 125 E N 0.576 120.806 120.200 0.051 0.000 2.383 125 E HA 0.156 4.478 4.350 -0.046 0.000 0.264 125 E C -0.436 176.189 176.600 0.041 0.000 1.050 125 E CA -0.072 56.367 56.400 0.066 0.000 0.896 125 E CB 0.888 30.599 29.700 0.018 0.000 0.982 125 E HN 0.452 nan 8.360 nan 0.000 0.424 126 c N 2.482 121.089 118.600 0.012 0.000 2.459 126 c HA 0.104 4.646 4.570 -0.046 0.000 0.374 126 c C 1.951 176.000 174.090 -0.070 0.000 1.241 126 c CA -0.321 55.993 56.329 -0.025 0.000 2.352 126 c CB 0.429 42.908 42.510 -0.053 0.000 2.490 126 c HN 0.928 nan 8.230 nan 0.000 0.583 127 M N 2.335 121.888 119.600 -0.078 0.000 2.213 127 M HA -0.061 4.392 4.480 -0.046 0.000 0.263 127 M C 0.697 176.781 176.300 -0.361 0.000 1.062 127 M CA 1.302 56.512 55.300 -0.149 0.000 1.105 127 M CB -0.110 32.439 32.600 -0.085 0.000 1.385 127 M HN 0.677 nan 8.290 nan 0.000 0.417 128 V N 1.817 121.575 119.914 -0.260 0.000 2.902 128 V HA -0.184 3.909 4.120 -0.046 0.000 0.297 128 V C 0.286 176.221 176.094 -0.265 0.000 1.230 128 V CA 0.406 62.550 62.300 -0.260 0.000 1.344 128 V CB -0.734 30.975 31.823 -0.190 0.000 0.889 128 V HN 0.312 nan 8.190 nan 0.000 0.515 129 H N 1.606 120.686 119.070 0.018 0.000 2.496 129 H HA 0.342 4.881 4.556 -0.029 0.000 0.342 129 H C -0.206 174.833 175.328 -0.482 0.000 1.170 129 H CA -0.833 55.162 56.048 -0.089 0.000 1.274 129 H CB 1.364 31.079 29.762 -0.078 0.000 1.538 129 H HN 0.801 nan 8.280 nan 0.000 0.542 130 D N 0.505 120.562 120.400 -0.571 0.000 2.390 130 D HA -0.030 4.583 4.640 -0.046 0.000 0.249 130 D C 0.745 176.813 176.300 -0.386 0.000 1.144 130 D CA -0.304 53.148 54.000 -0.913 0.000 0.880 130 D CB 0.716 41.222 40.800 -0.491 0.000 1.182 130 D HN 0.379 nan 8.370 nan 0.000 0.451 131 c N 3.559 121.967 118.600 -0.320 0.000 2.400 131 c HA 0.059 4.601 4.570 -0.046 0.000 0.291 131 c C 1.501 175.534 174.090 -0.096 0.000 1.372 131 c CA 0.511 56.758 56.329 -0.137 0.000 1.800 131 c CB -1.731 40.736 42.510 -0.071 0.000 1.869 131 c HN 0.644 nan 8.230 nan 0.000 0.533 132 A N 0.000 122.756 122.820 -0.107 0.000 2.254 132 A HA 0.000 4.292 4.320 -0.046 0.000 0.244 132 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 132 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486