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 2za5_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.012 0.000 1.063 16 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 17 V N 5.014 124.932 119.914 0.008 0.000 2.439 17 V HA 0.849 4.969 4.120 -0.000 0.000 0.282 17 V C 0.953 177.047 176.094 0.000 0.000 1.039 17 V CA 0.819 63.124 62.300 0.008 0.000 0.913 17 V CB 0.920 32.746 31.823 0.005 0.000 0.983 17 V HN 1.178 nan 8.190 nan 0.000 0.460 18 G N 3.835 112.639 108.800 0.006 0.000 2.562 18 G HA2 0.286 4.246 3.960 -0.000 0.000 0.250 18 G HA3 0.286 4.246 3.960 -0.000 0.000 0.250 18 G C 0.630 175.538 174.900 0.014 0.000 1.269 18 G CA -0.306 44.797 45.100 0.004 0.000 0.919 18 G HN 2.352 nan 8.290 nan 0.000 0.574 19 G N -1.713 107.099 108.800 0.020 0.000 2.633 19 G HA2 0.203 4.163 3.960 -0.000 0.000 0.263 19 G HA3 0.203 4.163 3.960 -0.000 0.000 0.263 19 G C -0.055 174.882 174.900 0.061 0.000 1.310 19 G CA 1.510 46.643 45.100 0.055 0.000 0.914 19 G HN 1.663 nan 8.290 nan 0.000 0.569 20 Q N -1.215 118.634 119.800 0.081 0.000 2.707 20 Q HA 0.448 4.788 4.340 -0.000 0.000 0.307 20 Q C -0.387 175.637 176.000 0.039 0.000 0.934 20 Q CA -0.718 55.121 55.803 0.061 0.000 0.753 20 Q CB 1.831 30.613 28.738 0.075 0.000 1.478 20 Q HN 0.846 nan 8.270 nan 0.000 0.458 21 E N 0.505 120.716 120.200 0.019 0.000 2.414 21 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 21 E C -1.010 175.581 176.600 -0.015 0.000 1.000 21 E CA -0.095 56.297 56.400 -0.013 0.000 0.914 21 E CB 0.779 30.473 29.700 -0.010 0.000 0.948 21 E HN 0.543 nan 8.360 nan 0.000 0.444 22 A N 5.335 128.131 122.820 -0.040 0.000 2.371 22 A HA 0.395 4.715 4.320 -0.000 0.000 0.257 22 A C -2.281 175.234 177.584 -0.115 0.000 1.089 22 A CA -1.396 50.631 52.037 -0.016 0.000 0.794 22 A CB 0.215 19.263 19.000 0.081 0.000 1.029 22 A HN 0.578 nan 8.150 nan 0.000 0.488 23 P HA 0.176 nan 4.420 nan 0.000 0.272 23 P C 0.515 177.655 177.300 -0.266 0.000 1.223 23 P CA -0.318 62.657 63.100 -0.208 0.000 0.784 23 P CB 0.503 32.054 31.700 -0.248 0.000 0.923 24 R N 1.000 121.376 120.500 -0.208 0.000 2.152 24 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 24 R C 1.939 178.014 176.300 -0.376 0.000 1.117 24 R CA 1.851 57.806 56.100 -0.242 0.000 0.981 24 R CB -0.714 29.527 30.300 -0.097 0.000 0.870 24 R HN 0.606 nan 8.270 nan 0.000 0.451 25 S N 0.634 116.143 115.700 -0.317 0.000 2.406 25 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 25 S C 0.831 175.101 174.600 -0.549 0.000 1.020 25 S CA 0.505 58.501 58.200 -0.341 0.000 0.965 25 S CB 0.057 63.116 63.200 -0.235 0.000 0.798 25 S HN 0.153 nan 8.310 nan 0.000 0.488 26 K N 0.365 120.319 120.400 -0.743 0.000 2.154 26 K HA 0.266 4.586 4.320 -0.000 0.000 0.264 26 K C -0.811 175.023 176.600 -1.276 0.000 1.008 26 K CA -0.418 55.103 56.287 -1.277 0.000 0.937 26 K CB 0.239 31.631 32.500 -1.846 0.000 1.002 26 K HN 0.508 nan 8.250 nan 0.000 0.469 27 W N 0.063 120.736 121.300 -1.047 0.000 5.324 27 W HA -0.121 4.538 4.660 -0.000 0.000 0.404 27 W C -1.641 174.061 176.519 -1.362 0.000 1.566 27 W CA -0.691 55.785 57.345 -1.448 0.000 0.927 27 W CB -1.752 27.192 29.460 -0.860 0.000 2.757 27 W HN 0.565 nan 8.180 nan 0.000 1.382 28 P HA -0.183 nan 4.420 nan 0.000 0.228 28 P C 1.171 178.199 177.300 -0.455 0.000 1.151 28 P CA 2.241 64.898 63.100 -0.739 0.000 0.770 28 P CB -0.220 30.968 31.700 -0.853 0.000 0.786 29 W N -0.526 120.700 121.300 -0.123 0.000 3.077 29 W HA 0.361 5.021 4.660 -0.000 0.000 0.266 29 W C 0.683 177.208 176.519 0.010 0.000 1.300 29 W CA -0.580 56.743 57.345 -0.036 0.000 1.586 29 W CB -1.586 27.877 29.460 0.004 0.000 1.103 29 W HN -0.165 nan 8.180 nan 0.000 0.652 30 Q N 2.998 122.823 119.800 0.040 0.000 2.263 30 Q HA 0.254 4.594 4.340 -0.000 0.000 0.289 30 Q C -0.143 175.962 176.000 0.175 0.000 1.061 30 Q CA 0.191 56.062 55.803 0.113 0.000 0.927 30 Q CB 0.889 29.573 28.738 -0.091 0.000 1.154 30 Q HN 0.282 nan 8.270 nan 0.000 0.378 31 V N 0.969 121.014 119.914 0.219 0.000 3.046 31 V HA 0.894 5.014 4.120 -0.000 0.000 0.316 31 V C -0.806 175.451 176.094 0.272 0.000 1.104 31 V CA -0.438 61.986 62.300 0.207 0.000 1.006 31 V CB 2.139 34.030 31.823 0.114 0.000 1.058 31 V HN 0.762 nan 8.190 nan 0.000 0.440 32 S N 2.332 118.112 115.700 0.133 0.000 2.502 32 S HA 0.771 5.241 4.470 -0.000 0.000 0.304 32 S C -1.117 173.401 174.600 -0.138 0.000 1.097 32 S CA -0.589 57.641 58.200 0.051 0.000 1.045 32 S CB 1.172 64.258 63.200 -0.188 0.000 1.019 32 S HN 0.794 nan 8.310 nan 0.000 0.481 33 L N 4.833 125.836 121.223 -0.367 0.000 2.312 33 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 33 L C 0.290 176.876 176.870 -0.472 0.000 1.070 33 L CA 0.010 54.537 54.840 -0.522 0.000 0.805 33 L CB 1.090 42.572 42.059 -0.963 0.000 1.174 33 L HN 0.637 nan 8.230 nan 0.000 0.434 34 R N 2.271 122.768 120.500 -0.006 0.000 2.599 34 R HA 0.673 5.013 4.340 -0.000 0.000 0.295 34 R C -1.147 175.545 176.300 0.653 0.000 0.963 34 R CA -0.797 55.499 56.100 0.326 0.000 0.883 34 R CB 2.155 32.656 30.300 0.334 0.000 1.171 34 R HN 0.353 nan 8.270 nan 0.000 0.450 35 V N 2.623 122.883 119.914 0.578 0.000 2.513 35 V HA 0.291 4.411 4.120 -0.000 0.000 0.299 35 V C -0.638 175.447 176.094 -0.016 0.000 1.035 35 V CA -0.790 61.697 62.300 0.311 0.000 0.889 35 V CB 1.522 33.315 31.823 -0.049 0.000 0.988 35 V HN 0.819 nan 8.190 nan 0.000 0.440 36 H N 4.848 123.653 119.070 -0.442 0.000 2.848 36 H HA 0.642 5.198 4.556 -0.000 0.000 0.317 36 H C 0.292 175.210 175.328 -0.684 0.000 1.046 36 H CA 1.050 56.361 56.048 -1.228 0.000 1.470 36 H CB 0.911 30.028 29.762 -1.075 0.000 1.483 36 H HN 0.980 nan 8.280 nan 0.000 0.548 37 G N 3.755 111.852 108.800 -1.172 0.000 2.726 37 G HA2 0.106 4.066 3.960 -0.000 0.000 0.198 37 G HA3 0.106 4.066 3.960 -0.000 0.000 0.198 37 G C -1.634 172.849 174.900 -0.694 0.000 1.195 37 G CA -0.599 43.984 45.100 -0.861 0.000 0.951 37 G HN 0.466 nan 8.290 nan 0.000 0.532 38 P HA 0.122 nan 4.420 nan 0.000 0.219 38 P C -0.387 176.894 177.300 -0.032 0.000 1.146 38 P CA 1.349 64.351 63.100 -0.163 0.000 0.808 38 P CB -0.170 31.511 31.700 -0.033 0.000 0.779 39 Y N -6.200 113.942 120.300 -0.263 0.000 2.670 39 Y HA 0.542 5.092 4.550 -0.000 0.000 0.334 39 Y C -1.413 174.373 175.900 -0.190 0.000 1.185 39 Y CA -2.473 55.514 58.100 -0.189 0.000 1.053 39 Y CB -0.110 38.258 38.460 -0.154 0.000 1.298 39 Y HN -0.289 nan 8.280 nan 0.000 0.459 40 W N 3.647 125.006 121.300 0.099 0.000 2.110 40 W HA 0.383 5.043 4.660 -0.000 0.000 0.450 40 W C 0.155 176.726 176.519 0.087 0.000 0.893 40 W CA -0.192 57.196 57.345 0.073 0.000 1.688 40 W CB 0.479 30.030 29.460 0.152 0.000 1.779 40 W HN 0.430 nan 8.180 nan 0.000 0.300 41 M N 2.805 122.352 119.600 -0.089 0.000 2.211 41 M HA 0.117 4.597 4.480 -0.000 0.000 0.356 41 M C 0.400 176.861 176.300 0.268 0.000 1.216 41 M CA -0.511 54.745 55.300 -0.073 0.000 1.134 41 M CB 0.498 32.773 32.600 -0.542 0.000 1.564 41 M HN 0.368 nan 8.290 nan 0.000 0.463 42 H N 4.605 123.833 119.070 0.262 0.000 2.886 42 H HA 0.141 4.697 4.556 -0.000 0.000 0.329 42 H C -0.260 175.156 175.328 0.146 0.000 1.044 42 H CA 0.587 56.674 56.048 0.065 0.000 1.456 42 H CB 0.400 30.077 29.762 -0.142 0.000 1.464 42 H HN 0.627 nan 8.280 nan 0.000 0.573 43 F N 1.180 120.844 119.950 -0.475 0.000 2.784 43 F HA 0.417 4.944 4.527 -0.000 0.000 0.316 43 F C -0.419 175.165 175.800 -0.361 0.000 1.026 43 F CA -0.629 57.198 58.000 -0.289 0.000 1.188 43 F CB 0.174 39.102 39.000 -0.120 0.000 0.999 43 F HN 0.444 nan 8.300 nan 0.000 0.605 44 c N 0.910 118.822 118.600 -1.147 0.000 3.241 44 c HA 0.797 5.367 4.570 -0.000 0.000 0.312 44 c C 0.758 174.598 174.090 -0.417 0.000 1.350 44 c CA -0.499 55.475 56.329 -0.591 0.000 1.415 44 c CB 1.145 43.369 42.510 -0.476 0.000 1.770 44 c HN 0.695 nan 8.230 nan 0.000 0.466 45 G N -0.008 108.749 108.800 -0.072 0.000 2.537 45 G HA2 0.761 4.721 3.960 -0.000 0.000 0.297 45 G HA3 0.761 4.721 3.960 -0.000 0.000 0.297 45 G C -0.201 174.697 174.900 -0.003 0.000 1.310 45 G CA 0.279 45.424 45.100 0.075 0.000 1.027 45 G HN 1.417 nan 8.290 nan 0.000 0.505 46 G N -1.733 107.107 108.800 0.066 0.000 2.506 46 G HA2 0.628 4.588 3.960 -0.000 0.000 0.292 46 G HA3 0.628 4.588 3.960 -0.000 0.000 0.292 46 G C -0.970 174.005 174.900 0.125 0.000 1.425 46 G CA 0.331 45.468 45.100 0.062 0.000 0.788 46 G HN 1.537 nan 8.290 nan 0.000 0.490 47 S N -0.960 114.820 115.700 0.134 0.000 2.541 47 S HA 0.642 5.112 4.470 -0.000 0.000 0.280 47 S C -1.097 173.618 174.600 0.191 0.000 1.112 47 S CA -0.704 57.614 58.200 0.197 0.000 0.925 47 S CB 1.970 65.255 63.200 0.141 0.000 1.067 47 S HN 1.126 nan 8.310 nan 0.000 0.479 48 L N 3.646 125.015 121.223 0.244 0.000 2.385 48 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 48 L C 0.683 177.689 176.870 0.228 0.000 1.106 48 L CA -0.093 54.883 54.840 0.228 0.000 0.856 48 L CB 0.118 42.308 42.059 0.219 0.000 1.186 48 L HN 0.846 nan 8.230 nan 0.000 0.453 49 I N 0.902 121.611 120.570 0.231 0.000 4.082 49 I HA 0.401 4.571 4.170 -0.000 0.000 0.337 49 I C -0.212 176.084 176.117 0.298 0.000 1.352 49 I CA -0.372 61.053 61.300 0.209 0.000 1.097 49 I CB 0.026 38.127 38.000 0.168 0.000 1.048 49 I HN 0.687 nan 8.210 nan 0.000 0.393 50 H N 0.035 119.237 119.070 0.219 0.000 3.114 50 H HA 0.290 4.846 4.556 -0.000 0.000 0.325 50 H C -2.732 172.736 175.328 0.234 0.000 1.206 50 H CA -0.751 55.438 56.048 0.235 0.000 1.316 50 H CB 1.672 31.610 29.762 0.293 0.000 1.981 50 H HN -0.329 nan 8.280 nan 0.000 0.527 51 P HA -0.162 nan 4.420 nan 0.000 0.220 51 P C 0.622 177.950 177.300 0.047 0.000 1.144 51 P CA 1.399 64.441 63.100 -0.097 0.000 0.800 51 P CB 0.280 31.861 31.700 -0.198 0.000 0.772 52 Q N -2.960 117.006 119.800 0.276 0.000 2.159 52 Q HA 0.123 4.463 4.340 -0.000 0.000 0.217 52 Q C -0.895 175.043 176.000 -0.102 0.000 0.818 52 Q CA -0.215 55.656 55.803 0.112 0.000 1.008 52 Q CB 0.384 29.154 28.738 0.054 0.000 1.148 52 Q HN 0.126 nan 8.270 nan 0.000 0.491 53 W N -0.255 121.187 121.300 0.236 0.000 2.883 53 W HA 0.542 5.202 4.660 -0.000 0.000 0.335 53 W C -1.088 175.502 176.519 0.118 0.000 1.083 53 W CA -0.678 56.750 57.345 0.139 0.000 1.233 53 W CB 1.610 31.131 29.460 0.101 0.000 1.412 53 W HN -0.338 nan 8.180 nan 0.000 0.490 54 V N 4.536 124.633 119.914 0.305 0.000 2.448 54 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 54 V C -0.684 175.531 176.094 0.202 0.000 1.025 54 V CA -1.040 61.383 62.300 0.205 0.000 0.859 54 V CB 1.426 33.316 31.823 0.112 0.000 0.988 54 V HN 0.387 nan 8.190 nan 0.000 0.431 55 L N 5.112 126.436 121.223 0.168 0.000 2.292 55 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 55 L C 0.163 177.084 176.870 0.085 0.000 1.065 55 L CA 1.248 56.170 54.840 0.137 0.000 0.806 55 L CB 1.530 43.661 42.059 0.120 0.000 1.175 55 L HN 0.847 nan 8.230 nan 0.000 0.431 56 T N 3.103 117.690 114.554 0.055 0.000 2.654 56 T HA 0.814 5.164 4.350 -0.000 0.000 0.289 56 T C -1.271 173.386 174.700 -0.071 0.000 1.062 56 T CA -0.113 61.980 62.100 -0.012 0.000 1.041 56 T CB 1.215 70.061 68.868 -0.036 0.000 1.417 56 T HN 0.819 nan 8.240 nan 0.000 0.510 57 A N 0.592 123.318 122.820 -0.157 0.000 2.309 57 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 57 A C 1.453 178.813 177.584 -0.373 0.000 1.165 57 A CA 0.210 52.089 52.037 -0.263 0.000 0.821 57 A CB 0.351 19.148 19.000 -0.338 0.000 1.102 57 A HN 1.155 nan 8.150 nan 0.000 0.500 58 A N 1.484 123.995 122.820 -0.514 0.000 1.986 58 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 58 A C 1.779 178.939 177.584 -0.706 0.000 1.171 58 A CA 1.926 53.527 52.037 -0.727 0.000 0.640 58 A CB -1.004 17.226 19.000 -1.285 0.000 0.811 58 A HN 1.100 nan 8.150 nan 0.000 0.451 59 H N -2.121 116.577 119.070 -0.620 0.000 2.546 59 H HA -0.018 4.538 4.556 -0.000 0.000 0.277 59 H C 1.746 177.087 175.328 0.021 0.000 1.004 59 H CA 1.183 57.165 56.048 -0.110 0.000 1.231 59 H CB -0.708 29.113 29.762 0.098 0.000 1.382 59 H HN 0.428 nan 8.280 nan 0.000 0.580 60 c N 1.216 119.587 118.600 -0.382 0.000 2.446 60 c HA -0.008 4.562 4.570 -0.000 0.000 0.279 60 c C 2.527 176.686 174.090 0.114 0.000 1.366 60 c CA 0.905 57.198 56.329 -0.061 0.000 1.763 60 c CB -0.448 42.017 42.510 -0.075 0.000 1.929 60 c HN 0.719 nan 8.230 nan 0.000 0.509 61 V N -3.015 116.917 119.914 0.029 0.000 3.398 61 V HA 0.578 4.698 4.120 -0.000 0.000 0.298 61 V C 0.601 176.734 176.094 0.065 0.000 1.496 61 V CA 0.575 62.909 62.300 0.057 0.000 1.044 61 V CB -0.357 31.508 31.823 0.070 0.000 0.880 61 V HN 0.318 nan 8.190 nan 0.000 0.443 62 G N 0.549 109.414 108.800 0.108 0.000 2.866 62 G HA2 0.636 4.596 3.960 -0.000 0.000 0.289 62 G HA3 0.636 4.596 3.960 -0.000 0.000 0.289 62 G C -2.401 172.705 174.900 0.345 0.000 1.396 62 G CA -0.401 44.832 45.100 0.221 0.000 0.848 62 G HN -0.034 nan 8.290 nan 0.000 0.515 63 P HA 0.131 nan 4.420 nan 0.000 0.240 63 P C -0.396 176.992 177.300 0.148 0.000 1.190 63 P CA 0.227 63.490 63.100 0.272 0.000 0.781 63 P CB 0.381 32.169 31.700 0.145 0.000 0.931 64 D N 0.433 120.895 120.400 0.104 0.000 2.389 64 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 64 D C 0.132 176.467 176.300 0.060 0.000 1.128 64 D CA -0.071 53.965 54.000 0.061 0.000 0.884 64 D CB 1.003 41.824 40.800 0.035 0.000 1.194 64 D HN -0.181 nan 8.370 nan 0.000 0.441 65 V N 3.531 123.474 119.914 0.049 0.000 2.521 65 V HA 0.087 4.207 4.120 -0.000 0.000 0.286 65 V C 0.646 176.758 176.094 0.030 0.000 1.034 65 V CA 0.207 62.535 62.300 0.045 0.000 1.045 65 V CB 0.362 32.210 31.823 0.042 0.000 0.974 65 V HN 0.379 nan 8.190 nan 0.000 0.480 66 K N 2.664 123.081 120.400 0.028 0.000 2.306 66 K HA 0.430 4.750 4.320 -0.000 0.000 0.236 66 K C -0.564 176.050 176.600 0.024 0.000 1.013 66 K CA -1.003 55.292 56.287 0.014 0.000 0.857 66 K CB 0.961 33.458 32.500 -0.005 0.000 1.214 66 K HN 0.530 nan 8.250 nan 0.000 0.449 67 D N 1.475 121.888 120.400 0.022 0.000 2.401 67 D HA 0.010 4.650 4.640 -0.000 0.000 0.254 67 D C 0.892 177.221 176.300 0.048 0.000 1.192 67 D CA 0.258 54.277 54.000 0.031 0.000 0.885 67 D CB 0.714 41.532 40.800 0.030 0.000 1.147 67 D HN 0.446 nan 8.370 nan 0.000 0.478 68 L N 3.359 124.607 121.223 0.042 0.000 2.189 68 L HA -0.233 4.107 4.340 -0.000 0.000 0.214 68 L C 2.180 179.087 176.870 0.061 0.000 1.097 68 L CA 1.393 56.260 54.840 0.045 0.000 0.764 68 L CB -0.157 41.915 42.059 0.022 0.000 0.900 68 L HN 0.486 nan 8.230 nan 0.000 0.436 69 A N -0.779 122.078 122.820 0.063 0.000 2.167 69 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 69 A C 2.175 179.867 177.584 0.179 0.000 1.151 69 A CA 1.030 53.115 52.037 0.079 0.000 0.735 69 A CB -0.335 18.690 19.000 0.041 0.000 0.802 69 A HN 0.358 nan 8.150 nan 0.000 0.467 70 A N -1.219 121.708 122.820 0.179 0.000 2.251 70 A HA 0.513 4.833 4.320 -0.000 0.000 0.209 70 A C 0.414 178.254 177.584 0.427 0.000 1.187 70 A CA 0.118 52.306 52.037 0.252 0.000 0.823 70 A CB -0.315 18.752 19.000 0.112 0.000 0.846 70 A HN 0.597 nan 8.150 nan 0.000 0.486 71 L N -0.373 121.063 121.223 0.355 0.000 2.354 71 L HA 0.772 5.112 4.340 -0.000 0.000 0.269 71 L C -0.888 176.050 176.870 0.113 0.000 1.005 71 L CA -0.517 54.516 54.840 0.322 0.000 0.819 71 L CB 1.612 43.794 42.059 0.205 0.000 1.311 71 L HN 0.086 nan 8.230 nan 0.000 0.423 72 R N 2.826 123.342 120.500 0.027 0.000 2.774 72 R HA 0.698 5.038 4.340 -0.000 0.000 0.272 72 R C -1.727 174.505 176.300 -0.114 0.000 1.000 72 R CA -0.809 55.162 56.100 -0.214 0.000 0.906 72 R CB 2.144 32.063 30.300 -0.634 0.000 1.227 72 R HN 0.476 nan 8.270 nan 0.000 0.468 73 V N 2.051 121.885 119.914 -0.133 0.000 2.459 73 V HA 0.290 4.410 4.120 -0.000 0.000 0.295 73 V C -0.332 175.701 176.094 -0.102 0.000 1.029 73 V CA -0.709 61.534 62.300 -0.095 0.000 0.874 73 V CB 1.790 33.575 31.823 -0.064 0.000 0.985 73 V HN 0.569 nan 8.190 nan 0.000 0.438 74 Q N 4.242 123.990 119.800 -0.087 0.000 2.307 74 Q HA 0.596 4.936 4.340 -0.000 0.000 0.262 74 Q C -0.970 175.016 176.000 -0.023 0.000 0.961 74 Q CA -0.213 55.544 55.803 -0.078 0.000 0.882 74 Q CB 1.425 30.088 28.738 -0.125 0.000 1.264 74 Q HN 0.680 nan 8.270 nan 0.000 0.446 75 L N 1.961 123.184 121.223 0.001 0.000 2.479 75 L HA 0.456 4.796 4.340 -0.000 0.000 0.248 75 L C 0.472 177.384 176.870 0.070 0.000 1.205 75 L CA -1.095 53.770 54.840 0.043 0.000 0.817 75 L CB 0.207 42.288 42.059 0.037 0.000 1.162 75 L HN 0.683 nan 8.230 nan 0.000 0.486 76 R N 1.627 122.172 120.500 0.074 0.000 2.478 76 R HA -0.090 4.250 4.340 -0.000 0.000 0.281 76 R C -0.602 175.751 176.300 0.089 0.000 0.939 76 R CA 0.931 57.076 56.100 0.075 0.000 1.120 76 R CB -0.069 30.190 30.300 -0.068 0.000 0.885 76 R HN 0.651 nan 8.270 nan 0.000 0.415 77 E N 2.772 123.078 120.200 0.177 0.000 2.321 77 E HA 0.035 4.385 4.350 -0.000 0.000 0.281 77 E C -0.584 176.148 176.600 0.221 0.000 0.910 77 E CA -0.592 55.902 56.400 0.156 0.000 0.770 77 E CB 1.496 31.240 29.700 0.074 0.000 1.225 77 E HN 0.667 nan 8.360 nan 0.000 0.417 78 Q N 1.785 121.643 119.800 0.096 0.000 2.079 78 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 78 Q C -0.459 175.440 176.000 -0.169 0.000 0.974 78 Q CA 1.760 57.523 55.803 -0.068 0.000 0.840 78 Q CB 0.155 28.801 28.738 -0.154 0.000 0.898 78 Q HN 0.516 nan 8.270 nan 0.000 0.430 79 H N -0.801 118.388 119.070 0.197 0.000 2.658 79 H HA 0.362 4.918 4.556 -0.000 0.000 0.337 79 H C -0.937 174.436 175.328 0.074 0.000 1.009 79 H CA -0.758 55.410 56.048 0.200 0.000 1.231 79 H CB 1.132 30.972 29.762 0.130 0.000 1.508 79 H HN 0.063 nan 8.280 nan 0.000 0.517 80 L N 3.781 124.954 121.223 -0.084 0.000 2.593 80 L HA -0.246 4.094 4.340 -0.000 0.000 0.287 80 L C 0.309 177.025 176.870 -0.257 0.000 1.243 80 L CA 0.787 55.232 54.840 -0.658 0.000 0.890 80 L CB -0.067 41.229 42.059 -1.271 0.000 1.134 80 L HN 0.947 nan 8.230 nan 0.000 0.502 81 Y N 0.411 120.712 120.300 0.002 0.000 4.167 81 Y HA -0.429 4.121 4.550 -0.000 0.000 0.343 81 Y C 1.231 177.198 175.900 0.111 0.000 1.160 81 Y CA 1.498 59.636 58.100 0.063 0.000 1.963 81 Y CB -2.267 36.228 38.460 0.058 0.000 0.922 81 Y HN 0.632 nan 8.280 nan 0.000 0.443 82 Y N 1.483 121.893 120.300 0.184 0.000 2.114 82 Y HA -0.086 4.464 4.550 -0.000 0.000 0.284 82 Y C 1.861 177.823 175.900 0.103 0.000 1.143 82 Y CA 2.465 60.652 58.100 0.144 0.000 1.135 82 Y CB 0.012 38.555 38.460 0.139 0.000 0.980 82 Y HN 0.196 nan 8.280 nan 0.000 0.499 83 Q N 1.858 121.652 119.800 -0.010 0.000 2.470 83 Q HA 0.224 4.564 4.340 -0.000 0.000 0.389 83 Q C -1.722 174.270 176.000 -0.013 0.000 0.888 83 Q CA -0.415 55.309 55.803 -0.132 0.000 1.106 83 Q CB -0.329 28.424 28.738 0.026 0.000 1.368 83 Q HN 0.267 nan 8.270 nan 0.000 0.403 84 D N 1.601 121.998 120.400 -0.006 0.000 2.472 84 D HA 0.002 4.642 4.640 -0.000 0.000 0.237 84 D C -0.370 175.916 176.300 -0.024 0.000 1.141 84 D CA 0.842 54.842 54.000 0.000 0.000 0.875 84 D CB 0.656 41.481 40.800 0.042 0.000 1.192 84 D HN 0.325 nan 8.370 nan 0.000 0.450 85 Q N 1.750 121.528 119.800 -0.038 0.000 3.021 85 Q HA 0.321 4.660 4.340 -0.000 0.000 0.234 85 Q C -0.734 175.213 176.000 -0.088 0.000 0.930 85 Q CA -0.361 55.410 55.803 -0.053 0.000 0.714 85 Q CB 1.054 29.774 28.738 -0.030 0.000 1.325 85 Q HN 0.280 nan 8.270 nan 0.000 0.473 86 L N 2.641 123.779 121.223 -0.142 0.000 2.349 86 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 86 L C -0.327 176.418 176.870 -0.208 0.000 1.115 86 L CA -0.451 54.257 54.840 -0.220 0.000 0.820 86 L CB 0.560 42.378 42.059 -0.402 0.000 1.135 86 L HN 0.375 nan 8.230 nan 0.000 0.445 87 L N 5.189 126.300 121.223 -0.187 0.000 2.305 87 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 87 L C -2.123 174.649 176.870 -0.164 0.000 1.013 87 L CA -1.987 52.765 54.840 -0.147 0.000 0.819 87 L CB 1.743 43.742 42.059 -0.099 0.000 1.227 87 L HN 0.368 nan 8.230 nan 0.000 0.417 88 P HA 0.117 nan 4.420 nan 0.000 0.272 88 P C -0.781 176.455 177.300 -0.107 0.000 1.223 88 P CA -0.233 62.788 63.100 -0.132 0.000 0.784 88 P CB 1.681 33.316 31.700 -0.108 0.000 0.923 89 V N 1.971 121.832 119.914 -0.088 0.000 2.513 89 V HA 0.155 4.275 4.120 -0.000 0.000 0.299 89 V C 1.552 177.595 176.094 -0.084 0.000 1.035 89 V CA 0.018 62.264 62.300 -0.091 0.000 0.889 89 V CB 1.402 33.188 31.823 -0.061 0.000 0.988 89 V HN 0.710 nan 8.190 nan 0.000 0.440 90 S N 3.841 119.469 115.700 -0.119 0.000 2.456 90 S HA 0.181 4.651 4.470 -0.000 0.000 0.224 90 S C 0.597 175.152 174.600 -0.074 0.000 1.035 90 S CA -0.164 57.979 58.200 -0.095 0.000 0.940 90 S CB 0.128 63.260 63.200 -0.113 0.000 0.799 90 S HN 0.862 nan 8.310 nan 0.000 0.508 91 R N -0.317 120.124 120.500 -0.098 0.000 2.663 91 R HA 0.657 4.997 4.340 -0.000 0.000 0.267 91 R C -2.101 174.183 176.300 -0.028 0.000 1.038 91 R CA -0.896 55.179 56.100 -0.042 0.000 0.886 91 R CB 0.707 31.002 30.300 -0.009 0.000 1.249 91 R HN 0.159 nan 8.270 nan 0.000 0.463 92 I N 3.092 123.674 120.570 0.018 0.000 2.362 92 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 92 I C -0.484 175.668 176.117 0.059 0.000 0.994 92 I CA -0.884 60.442 61.300 0.043 0.000 1.158 92 I CB 1.836 39.867 38.000 0.052 0.000 1.315 92 I HN 0.467 nan 8.210 nan 0.000 0.451 93 I N 7.188 127.797 120.570 0.064 0.000 2.382 93 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 93 I C -0.549 175.683 176.117 0.192 0.000 1.007 93 I CA -0.638 60.686 61.300 0.040 0.000 1.142 93 I CB 1.550 39.393 38.000 -0.262 0.000 1.289 93 I HN 0.191 nan 8.210 nan 0.000 0.453 94 V N 5.242 125.278 119.914 0.203 0.000 2.472 94 V HA 0.234 4.354 4.120 -0.000 0.000 0.290 94 V C 0.428 176.651 176.094 0.216 0.000 1.037 94 V CA -0.783 61.627 62.300 0.185 0.000 0.908 94 V CB 1.400 33.301 31.823 0.130 0.000 0.985 94 V HN 0.593 nan 8.190 nan 0.000 0.454 95 H N 8.061 127.032 119.070 -0.165 0.000 3.125 95 H HA 0.029 4.585 4.556 -0.000 0.000 0.310 95 H C -1.467 173.826 175.328 -0.058 0.000 0.980 95 H CA -0.968 54.818 56.048 -0.437 0.000 1.422 95 H CB 1.644 30.822 29.762 -0.974 0.000 1.432 95 H HN 0.411 nan 8.280 nan 0.000 0.577 96 P HA -0.144 nan 4.420 nan 0.000 0.221 96 P C 0.910 178.339 177.300 0.216 0.000 1.145 96 P CA 0.930 64.085 63.100 0.091 0.000 0.795 96 P CB 0.452 32.163 31.700 0.018 0.000 0.775 97 Q N -1.279 118.785 119.800 0.440 0.000 2.451 97 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 97 Q C 0.558 176.713 176.000 0.258 0.000 0.947 97 Q CA 0.002 55.995 55.803 0.317 0.000 0.937 97 Q CB -0.444 28.461 28.738 0.277 0.000 1.025 97 Q HN 0.329 nan 8.270 nan 0.000 0.511 98 F N 1.355 121.381 119.950 0.126 0.000 2.410 98 F HA 0.136 4.663 4.527 -0.000 0.000 0.348 98 F C 0.504 176.419 175.800 0.193 0.000 1.106 98 F CA -0.510 57.520 58.000 0.050 0.000 1.163 98 F CB 0.358 39.338 39.000 -0.034 0.000 1.129 98 F HN 0.071 nan 8.300 nan 0.000 0.516 99 Y N 1.659 121.217 120.300 -1.235 0.000 2.617 99 Y HA 0.304 4.854 4.550 -0.000 0.000 0.280 99 Y C -0.359 174.819 175.900 -1.203 0.000 1.005 99 Y CA 0.147 57.521 58.100 -1.210 0.000 1.194 99 Y CB -0.247 37.932 38.460 -0.468 0.000 1.405 99 Y HN 0.512 nan 8.280 nan 0.000 0.580 100 T N -1.748 111.927 114.554 -1.464 0.000 2.923 100 T HA 0.708 5.058 4.350 -0.000 0.000 0.311 100 T C 0.653 175.080 174.700 -0.455 0.000 1.183 100 T CA -0.246 61.371 62.100 -0.804 0.000 1.020 100 T CB 1.803 70.284 68.868 -0.645 0.000 1.165 100 T HN 0.390 nan 8.240 nan 0.000 0.482 101 A N 1.103 123.802 122.820 -0.203 0.000 2.015 101 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 101 A C 2.057 179.245 177.584 -0.660 0.000 1.163 101 A CA 1.455 53.367 52.037 -0.207 0.000 0.646 101 A CB -0.844 17.991 19.000 -0.275 0.000 0.806 101 A HN 0.802 nan 8.150 nan 0.000 0.448 102 Q N -0.311 118.934 119.800 -0.926 0.000 2.230 102 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 102 Q C 1.727 177.422 176.000 -0.508 0.000 0.963 102 Q CA 1.113 56.294 55.803 -1.037 0.000 0.866 102 Q CB -0.323 27.822 28.738 -0.989 0.000 0.931 102 Q HN 0.753 nan 8.270 nan 0.000 0.452 103 I N -0.937 119.351 120.570 -0.470 0.000 2.617 103 I HA 0.057 4.227 4.170 -0.000 0.000 0.256 103 I C 1.089 177.070 176.117 -0.227 0.000 1.167 103 I CA 0.681 61.766 61.300 -0.360 0.000 1.469 103 I CB -0.082 37.592 38.000 -0.543 0.000 1.098 103 I HN 0.306 nan 8.210 nan 0.000 0.436 104 G N -0.025 108.664 108.800 -0.186 0.000 2.396 104 G HA2 0.118 4.078 3.960 -0.000 0.000 0.254 104 G HA3 0.118 4.078 3.960 -0.000 0.000 0.254 104 G C 0.273 175.167 174.900 -0.009 0.000 1.248 104 G CA -0.375 44.685 45.100 -0.067 0.000 1.033 104 G HN 0.872 nan 8.290 nan 0.000 0.502 105 A N -1.173 121.588 122.820 -0.097 0.000 2.745 105 A HA -0.062 4.258 4.320 -0.000 0.000 0.296 105 A C 0.592 177.968 177.584 -0.347 0.000 1.500 105 A CA 2.199 54.002 52.037 -0.390 0.000 0.766 105 A CB -1.570 17.195 19.000 -0.392 0.000 1.030 105 A HN 2.253 nan 8.150 nan 0.000 0.489 106 D N 0.109 120.362 120.400 -0.245 0.000 2.558 106 D HA 0.539 5.179 4.640 -0.000 0.000 0.221 106 D C -0.220 175.844 176.300 -0.394 0.000 1.143 106 D CA 0.361 54.173 54.000 -0.313 0.000 1.010 106 D CB -0.303 40.476 40.800 -0.035 0.000 1.068 106 D HN 0.668 nan 8.370 nan 0.000 0.511 107 I N 1.085 121.346 120.570 -0.515 0.000 2.743 107 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 107 I C -1.870 174.083 176.117 -0.273 0.000 1.343 107 I CA -0.487 60.585 61.300 -0.380 0.000 1.038 107 I CB 1.570 39.271 38.000 -0.498 0.000 1.311 107 I HN 0.276 nan 8.210 nan 0.000 0.426 108 A N 7.111 129.904 122.820 -0.045 0.000 2.566 108 A HA 0.902 5.222 4.320 -0.000 0.000 0.292 108 A C -2.139 175.579 177.584 0.224 0.000 1.112 108 A CA -0.600 51.516 52.037 0.132 0.000 0.707 108 A CB 2.036 21.039 19.000 0.005 0.000 1.302 108 A HN 0.622 nan 8.150 nan 0.000 0.409 109 L N 0.515 121.880 121.223 0.237 0.000 2.386 109 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 109 L C -1.255 175.744 176.870 0.215 0.000 0.993 109 L CA -0.442 54.533 54.840 0.226 0.000 0.819 109 L CB 1.950 44.088 42.059 0.133 0.000 1.294 109 L HN 0.614 nan 8.230 nan 0.000 0.414 110 L N 2.472 123.819 121.223 0.206 0.000 2.333 110 L HA 0.501 4.841 4.340 -0.000 0.000 0.280 110 L C -0.241 176.543 176.870 -0.143 0.000 1.004 110 L CA -0.457 54.413 54.840 0.051 0.000 0.820 110 L CB 1.942 44.012 42.059 0.019 0.000 1.247 110 L HN 0.579 nan 8.230 nan 0.000 0.416 111 E N 3.960 123.881 120.200 -0.464 0.000 2.167 111 E HA 0.394 4.744 4.350 -0.000 0.000 0.284 111 E C -0.863 175.451 176.600 -0.476 0.000 1.016 111 E CA -0.644 55.179 56.400 -0.961 0.000 0.817 111 E CB 1.036 30.015 29.700 -1.202 0.000 1.080 111 E HN 0.498 nan 8.360 nan 0.000 0.397 112 L N 4.048 125.033 121.223 -0.398 0.000 2.452 112 L HA 0.073 4.413 4.340 -0.000 0.000 0.267 112 L C 1.678 178.425 176.870 -0.206 0.000 1.188 112 L CA -0.069 54.638 54.840 -0.222 0.000 0.821 112 L CB 0.516 42.487 42.059 -0.147 0.000 1.102 112 L HN 0.722 nan 8.230 nan 0.000 0.470 113 E N 0.627 120.743 120.200 -0.140 0.000 2.160 113 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 113 E C -0.053 176.492 176.600 -0.091 0.000 0.991 113 E CA 1.073 57.407 56.400 -0.109 0.000 0.810 113 E CB 0.306 29.956 29.700 -0.082 0.000 0.742 113 E HN 0.481 nan 8.360 nan 0.000 0.466 114 E N -0.244 119.906 120.200 -0.084 0.000 2.369 114 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 114 E C -2.508 174.063 176.600 -0.049 0.000 0.909 114 E CA -2.303 54.064 56.400 -0.055 0.000 0.775 114 E CB 1.721 31.396 29.700 -0.041 0.000 1.270 114 E HN -0.068 nan 8.360 nan 0.000 0.445 115 P HA 0.053 nan 4.420 nan 0.000 0.272 115 P C 0.056 177.351 177.300 -0.009 0.000 1.230 115 P CA -0.342 62.755 63.100 -0.005 0.000 0.788 115 P CB 0.653 32.360 31.700 0.011 0.000 0.949 116 V N -0.745 119.168 119.914 -0.002 0.000 2.743 116 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 116 V C 0.405 176.505 176.094 0.011 0.000 1.057 116 V CA -0.880 61.423 62.300 0.006 0.000 1.006 116 V CB 0.876 32.712 31.823 0.020 0.000 1.024 116 V HN 0.447 nan 8.190 nan 0.000 0.473 117 K N 4.009 124.417 120.400 0.013 0.000 2.111 117 K HA 0.320 4.640 4.320 -0.000 0.000 0.249 117 K C -0.194 176.425 176.600 0.031 0.000 1.157 117 K CA -0.318 55.979 56.287 0.016 0.000 1.048 117 K CB 0.389 32.896 32.500 0.012 0.000 1.498 117 K HN 0.817 nan 8.250 nan 0.000 0.344 118 V N 2.772 122.709 119.914 0.038 0.000 2.790 118 V HA -0.122 3.998 4.120 -0.000 0.000 0.304 118 V C 0.163 176.302 176.094 0.075 0.000 1.142 118 V CA 0.987 63.329 62.300 0.070 0.000 1.282 118 V CB 1.020 32.885 31.823 0.070 0.000 0.877 118 V HN 0.909 nan 8.190 nan 0.000 0.504 119 S N 3.788 119.556 115.700 0.114 0.000 2.998 119 S HA 0.480 4.950 4.470 -0.000 0.000 0.307 119 S C 0.794 175.493 174.600 0.165 0.000 1.063 119 S CA 0.323 58.587 58.200 0.106 0.000 0.895 119 S CB 1.853 65.112 63.200 0.098 0.000 1.362 119 S HN 0.882 nan 8.310 nan 0.000 0.657 120 S N -1.406 114.389 115.700 0.158 0.000 2.578 120 S HA 0.334 4.804 4.470 -0.000 0.000 0.228 120 S C 0.866 175.606 174.600 0.233 0.000 1.022 120 S CA -0.164 58.164 58.200 0.214 0.000 0.967 120 S CB -0.307 62.964 63.200 0.118 0.000 0.914 120 S HN 0.689 nan 8.310 nan 0.000 0.515 121 H N -0.361 118.718 119.070 0.016 0.000 2.563 121 H HA 0.346 4.902 4.556 -0.000 0.000 0.264 121 H C -0.537 174.739 175.328 -0.085 0.000 0.957 121 H CA 0.447 56.462 56.048 -0.055 0.000 1.173 121 H CB 0.834 30.575 29.762 -0.035 0.000 1.420 121 H HN 0.105 nan 8.280 nan 0.000 0.551 122 V N 2.925 122.887 119.914 0.079 0.000 2.524 122 V HA 0.231 4.351 4.120 -0.000 0.000 0.297 122 V C -0.480 175.682 176.094 0.112 0.000 1.035 122 V CA -0.733 61.581 62.300 0.023 0.000 0.867 122 V CB 1.715 33.579 31.823 0.068 0.000 1.004 122 V HN 0.447 nan 8.190 nan 0.000 0.426 123 H N 1.616 120.751 119.070 0.107 0.000 2.902 123 H HA 0.486 5.042 4.556 -0.000 0.000 0.297 123 H C -0.627 174.866 175.328 0.275 0.000 1.406 123 H CA -0.321 55.820 56.048 0.155 0.000 1.134 123 H CB 1.653 31.494 29.762 0.132 0.000 1.833 123 H HN 0.547 nan 8.280 nan 0.000 0.527 124 T N -0.638 114.206 114.554 0.484 0.000 2.868 124 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 124 T C 0.297 175.260 174.700 0.437 0.000 1.028 124 T CA -0.558 61.770 62.100 0.379 0.000 1.059 124 T CB 1.536 70.554 68.868 0.250 0.000 0.991 124 T HN 0.451 nan 8.240 nan 0.000 0.531 125 V N 1.581 121.586 119.914 0.152 0.000 2.716 125 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 125 V C 0.258 176.295 176.094 -0.095 0.000 1.053 125 V CA -0.500 61.618 62.300 -0.304 0.000 0.984 125 V CB 1.674 32.800 31.823 -1.162 0.000 1.021 125 V HN 1.187 nan 8.190 nan 0.000 0.467 126 T N 7.283 121.788 114.554 -0.081 0.000 2.817 126 T HA 0.427 4.777 4.350 -0.000 0.000 0.293 126 T C -0.048 174.669 174.700 0.028 0.000 0.964 126 T CA -0.150 61.968 62.100 0.031 0.000 1.085 126 T CB 0.517 69.431 68.868 0.078 0.000 0.921 126 T HN 0.508 nan 8.240 nan 0.000 0.502 127 L N 5.898 127.166 121.223 0.075 0.000 2.417 127 L HA 0.324 4.664 4.340 -0.000 0.000 0.268 127 L C -1.514 175.437 176.870 0.134 0.000 1.158 127 L CA -1.913 52.986 54.840 0.100 0.000 0.819 127 L CB 0.345 42.474 42.059 0.117 0.000 1.112 127 L HN 0.388 nan 8.230 nan 0.000 0.458 128 P HA 0.215 nan 4.420 nan 0.000 0.274 128 P C -2.634 174.742 177.300 0.127 0.000 1.231 128 P CA -1.479 61.736 63.100 0.193 0.000 0.790 128 P CB 0.172 32.098 31.700 0.377 0.000 0.951 129 P HA 0.054 nan 4.420 nan 0.000 0.271 129 P C 0.750 178.073 177.300 0.039 0.000 1.218 129 P CA -0.093 63.036 63.100 0.050 0.000 0.780 129 P CB 0.502 32.206 31.700 0.006 0.000 0.901 130 A N 3.172 126.022 122.820 0.050 0.000 2.042 130 A HA -0.214 4.106 4.320 -0.000 0.000 0.222 130 A C 2.053 179.640 177.584 0.004 0.000 1.167 130 A CA 2.345 54.403 52.037 0.035 0.000 0.649 130 A CB -1.520 17.498 19.000 0.030 0.000 0.809 130 A HN 0.677 nan 8.150 nan 0.000 0.457 131 S N -0.873 114.816 115.700 -0.018 0.000 2.562 131 S HA 0.084 4.554 4.470 -0.000 0.000 0.221 131 S C 0.582 175.129 174.600 -0.088 0.000 0.975 131 S CA 0.458 58.633 58.200 -0.042 0.000 0.918 131 S CB -0.120 63.055 63.200 -0.042 0.000 0.772 131 S HN 0.484 nan 8.310 nan 0.000 0.531 132 E N 1.900 122.017 120.200 -0.139 0.000 2.290 132 E HA 0.315 4.665 4.350 -0.000 0.000 0.277 132 E C 0.291 176.699 176.600 -0.319 0.000 1.035 132 E CA 0.143 56.336 56.400 -0.346 0.000 0.873 132 E CB 0.887 30.228 29.700 -0.598 0.000 1.029 132 E HN 0.160 nan 8.360 nan 0.000 0.419 133 T N 4.219 118.600 114.554 -0.288 0.000 3.014 133 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 133 T C -0.352 174.396 174.700 0.080 0.000 1.060 133 T CA -0.244 61.827 62.100 -0.049 0.000 1.040 133 T CB -0.345 68.513 68.868 -0.018 0.000 0.971 133 T HN 0.573 nan 8.240 nan 0.000 0.497 134 F N 1.988 121.944 119.950 0.010 0.000 2.555 134 F HA -0.143 4.384 4.527 -0.000 0.000 0.252 134 F C -2.033 173.764 175.800 -0.004 0.000 1.036 134 F CA -0.927 57.074 58.000 0.001 0.000 0.963 134 F CB -1.637 37.360 39.000 -0.005 0.000 1.076 134 F HN 0.141 nan 8.300 nan 0.000 0.832 135 P HA 0.179 nan 4.420 nan 0.000 0.274 135 P C -2.286 175.049 177.300 0.058 0.000 1.237 135 P CA -1.271 61.867 63.100 0.064 0.000 0.793 135 P CB 0.448 32.165 31.700 0.028 0.000 0.977 136 P HA -0.019 nan 4.420 nan 0.000 0.267 136 P C 1.161 178.470 177.300 0.015 0.000 1.195 136 P CA 1.504 64.613 63.100 0.014 0.000 0.773 136 P CB -0.225 31.477 31.700 0.003 0.000 0.837 137 G N 0.725 109.528 108.800 0.005 0.000 2.268 137 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.240 137 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.240 137 G C 0.286 175.197 174.900 0.018 0.000 1.010 137 G CA 0.170 45.274 45.100 0.006 0.000 0.618 137 G HN 0.597 nan 8.290 nan 0.000 0.516 138 M N 3.703 123.325 119.600 0.036 0.000 2.238 138 M HA 0.393 4.873 4.480 -0.000 0.000 0.350 138 M C -1.738 174.597 176.300 0.059 0.000 1.321 138 M CA -1.264 54.075 55.300 0.064 0.000 1.097 138 M CB 0.564 33.237 32.600 0.121 0.000 1.713 138 M HN 0.071 nan 8.290 nan 0.000 0.455 139 P HA 0.155 nan 4.420 nan 0.000 0.275 139 P C -1.388 176.041 177.300 0.216 0.000 1.276 139 P CA -0.247 62.928 63.100 0.124 0.000 0.782 139 P CB -0.139 31.677 31.700 0.193 0.000 0.851 140 c N 3.995 122.628 118.600 0.055 0.000 2.712 140 c HA 0.623 5.193 4.570 -0.000 0.000 0.308 140 c C -0.738 173.283 174.090 -0.116 0.000 1.201 140 c CA -0.436 55.968 56.329 0.124 0.000 1.554 140 c CB 1.199 43.693 42.510 -0.027 0.000 2.117 140 c HN 0.566 nan 8.230 nan 0.000 0.480 141 W N 0.930 122.254 121.300 0.040 0.000 2.785 141 W HA 0.694 5.354 4.660 -0.000 0.000 0.333 141 W C -0.429 175.916 176.519 -0.289 0.000 1.062 141 W CA -0.618 56.648 57.345 -0.132 0.000 1.233 141 W CB 1.361 30.701 29.460 -0.201 0.000 1.413 141 W HN 0.500 nan 8.180 nan 0.000 0.489 142 V N 3.370 123.232 119.914 -0.086 0.000 2.667 142 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 142 V C -0.437 175.508 176.094 -0.249 0.000 1.048 142 V CA -0.442 61.775 62.300 -0.139 0.000 0.928 142 V CB 1.884 33.707 31.823 -0.000 0.000 1.004 142 V HN 0.609 nan 8.190 nan 0.000 0.444 143 T N 2.157 116.517 114.554 -0.323 0.000 2.903 143 T HA 0.976 5.326 4.350 -0.000 0.000 0.299 143 T C -0.250 174.248 174.700 -0.337 0.000 1.093 143 T CA -0.157 61.673 62.100 -0.450 0.000 1.002 143 T CB 1.687 70.069 68.868 -0.811 0.000 1.127 143 T HN 1.743 nan 8.240 nan 0.000 0.488 144 G N -0.284 108.256 108.800 -0.432 0.000 2.315 144 G HA2 0.377 4.337 3.960 -0.000 0.000 0.294 144 G HA3 0.377 4.337 3.960 -0.000 0.000 0.294 144 G C -1.485 173.141 174.900 -0.457 0.000 1.300 144 G CA -0.839 44.028 45.100 -0.388 0.000 0.843 144 G HN 0.687 nan 8.290 nan 0.000 0.527 145 W N 1.294 122.528 121.300 -0.109 0.000 2.862 145 W HA 0.436 5.096 4.660 0.000 0.000 0.426 145 W C 0.933 177.389 176.519 -0.105 0.000 0.950 145 W CA -0.227 57.013 57.345 -0.175 0.000 2.150 145 W CB 0.939 30.131 29.460 -0.446 0.000 1.161 145 W HN 0.813 nan 8.180 nan 0.000 0.696 146 G N 0.800 109.702 108.800 0.169 0.000 2.588 146 G HA2 0.110 4.070 3.960 -0.000 0.000 0.278 146 G HA3 0.110 4.070 3.960 -0.000 0.000 0.278 146 G C -0.135 174.853 174.900 0.147 0.000 1.307 146 G CA -0.378 44.830 45.100 0.181 0.000 1.016 146 G HN -0.151 nan 8.290 nan 0.000 0.503 147 D N -0.839 119.645 120.400 0.140 0.000 2.443 147 D HA 0.056 4.696 4.640 -0.000 0.000 0.234 147 D C 1.608 177.961 176.300 0.089 0.000 1.172 147 D CA 0.179 54.251 54.000 0.119 0.000 0.878 147 D CB 1.413 42.276 40.800 0.105 0.000 1.204 147 D HN 0.225 nan 8.370 nan 0.000 0.453 148 V N -2.089 117.874 119.914 0.082 0.000 3.647 148 V HA 0.208 4.327 4.120 -0.000 0.000 0.279 148 V C 0.406 176.526 176.094 0.044 0.000 1.314 148 V CA 0.359 62.694 62.300 0.059 0.000 1.125 148 V CB 0.051 31.910 31.823 0.060 0.000 0.907 148 V HN 0.384 nan 8.190 nan 0.000 0.434 149 D N -0.538 119.890 120.400 0.047 0.000 2.764 149 D HA 0.229 4.869 4.640 -0.000 0.000 0.293 149 D C -1.268 175.056 176.300 0.040 0.000 1.287 149 D CA -0.682 53.339 54.000 0.035 0.000 0.768 149 D CB 1.172 41.989 40.800 0.029 0.000 1.288 149 D HN 0.228 nan 8.370 nan 0.000 0.426 150 N N 1.274 119.992 118.700 0.031 0.000 2.365 150 N HA 0.140 4.880 4.740 -0.000 0.000 0.265 150 N C -0.203 175.332 175.510 0.041 0.000 1.288 150 N CA 0.556 53.627 53.050 0.034 0.000 0.869 150 N CB 0.223 38.725 38.487 0.024 0.000 1.071 150 N HN 0.474 nan 8.380 nan 0.000 0.480 151 D N 0.187 120.617 120.400 0.050 0.000 3.012 151 D HA -0.235 4.405 4.640 -0.000 0.000 0.222 151 D C -0.929 175.406 176.300 0.059 0.000 1.167 151 D CA 1.078 55.110 54.000 0.054 0.000 0.854 151 D CB -0.877 39.949 40.800 0.042 0.000 1.107 151 D HN 0.717 nan 8.370 nan 0.000 0.421 152 E N 0.121 120.360 120.200 0.066 0.000 2.220 152 E HA 0.270 4.620 4.350 -0.000 0.000 0.256 152 E C -0.369 176.287 176.600 0.093 0.000 0.881 152 E CA -0.900 55.542 56.400 0.070 0.000 0.766 152 E CB 0.578 30.311 29.700 0.056 0.000 1.187 152 E HN -0.015 nan 8.360 nan 0.000 0.419 153 R N 2.276 122.843 120.500 0.113 0.000 2.594 153 R HA 0.133 4.473 4.340 -0.000 0.000 0.272 153 R C -0.078 176.326 176.300 0.173 0.000 1.074 153 R CA -0.693 55.501 56.100 0.157 0.000 1.105 153 R CB 0.117 30.526 30.300 0.183 0.000 1.008 153 R HN 0.499 nan 8.270 nan 0.000 0.472 154 L N 5.139 126.494 121.223 0.220 0.000 2.584 154 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 154 L C -2.069 174.986 176.870 0.309 0.000 1.195 154 L CA -0.853 54.140 54.840 0.254 0.000 0.920 154 L CB 0.010 42.263 42.059 0.323 0.000 1.173 154 L HN 0.452 nan 8.230 nan 0.000 0.489 155 P HA 0.342 nan 4.420 nan 0.000 0.276 155 P C -2.663 174.370 177.300 -0.446 0.000 1.244 155 P CA -1.508 61.569 63.100 -0.038 0.000 0.801 155 P CB 0.016 31.693 31.700 -0.039 0.000 1.006 156 P HA 0.080 nan 4.420 nan 0.000 0.269 156 P C -1.717 175.283 177.300 -0.499 0.000 1.209 156 P CA -0.900 61.488 63.100 -1.185 0.000 0.776 156 P CB -0.702 30.605 31.700 -0.654 0.000 0.876 157 P HA 0.187 nan 4.420 nan 0.000 0.249 157 P C -0.723 176.579 177.300 0.004 0.000 1.544 157 P CA -0.363 62.552 63.100 -0.308 0.000 0.932 157 P CB -0.472 31.079 31.700 -0.249 0.000 1.524 158 F N -1.198 118.892 119.950 0.234 0.000 2.905 158 F HA -0.135 4.392 4.527 -0.000 0.000 0.311 158 F C -1.837 174.183 175.800 0.366 0.000 1.005 158 F CA -0.907 57.247 58.000 0.256 0.000 1.029 158 F CB -2.732 36.355 39.000 0.146 0.000 1.151 158 F HN 0.186 nan 8.300 nan 0.000 0.805 159 P HA 0.116 nan 4.420 nan 0.000 0.275 159 P C 0.399 177.759 177.300 0.100 0.000 1.227 159 P CA -0.340 62.847 63.100 0.144 0.000 0.781 159 P CB 1.492 33.229 31.700 0.061 0.000 0.906 160 L N 3.422 124.586 121.223 -0.098 0.000 2.559 160 L HA 0.004 4.344 4.340 -0.000 0.000 0.274 160 L C 0.765 177.405 176.870 -0.384 0.000 1.205 160 L CA 0.750 55.157 54.840 -0.721 0.000 0.907 160 L CB -0.038 41.623 42.059 -0.663 0.000 1.153 160 L HN 0.420 nan 8.230 nan 0.000 0.490 161 K N 4.256 124.428 120.400 -0.381 0.000 2.166 161 K HA 0.450 4.770 4.320 -0.000 0.000 0.245 161 K C -0.929 175.552 176.600 -0.198 0.000 0.967 161 K CA -0.662 55.515 56.287 -0.183 0.000 0.863 161 K CB 1.889 34.331 32.500 -0.096 0.000 1.107 161 K HN 0.589 nan 8.250 nan 0.000 0.436 162 Q N -0.373 119.393 119.800 -0.058 0.000 2.421 162 Q HA 0.725 5.065 4.340 -0.000 0.000 0.280 162 Q C -1.605 174.482 176.000 0.145 0.000 1.085 162 Q CA -1.061 54.736 55.803 -0.009 0.000 0.807 162 Q CB 2.373 31.193 28.738 0.137 0.000 1.405 162 Q HN 0.297 nan 8.270 nan 0.000 0.419 163 V N 0.822 120.833 119.914 0.161 0.000 2.891 163 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 163 V C -1.624 174.352 176.094 -0.197 0.000 1.171 163 V CA -0.704 61.628 62.300 0.053 0.000 0.943 163 V CB 2.350 34.157 31.823 -0.027 0.000 1.037 163 V HN 0.844 nan 8.190 nan 0.000 0.427 164 K N 4.585 124.570 120.400 -0.691 0.000 2.297 164 K HA 0.674 4.994 4.320 -0.000 0.000 0.286 164 K C -0.734 175.554 176.600 -0.520 0.000 1.053 164 K CA -0.362 55.241 56.287 -1.140 0.000 0.940 164 K CB 1.233 32.802 32.500 -1.552 0.000 1.019 164 K HN 0.739 nan 8.250 nan 0.000 0.475 165 V N 2.446 122.121 119.914 -0.398 0.000 2.555 165 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 165 V C -2.470 173.505 176.094 -0.198 0.000 1.038 165 V CA -2.547 59.615 62.300 -0.230 0.000 0.887 165 V CB 1.234 32.964 31.823 -0.156 0.000 0.991 165 V HN 0.748 nan 8.190 nan 0.000 0.434 166 P HA 0.347 nan 4.420 nan 0.000 0.276 166 P C -0.334 176.913 177.300 -0.088 0.000 1.235 166 P CA -0.160 62.877 63.100 -0.103 0.000 0.772 166 P CB 1.125 32.777 31.700 -0.079 0.000 0.871 167 I N 4.182 124.708 120.570 -0.073 0.000 2.575 167 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 167 I C 0.831 176.925 176.117 -0.039 0.000 1.085 167 I CA -0.084 61.180 61.300 -0.060 0.000 1.403 167 I CB 0.685 38.669 38.000 -0.027 0.000 1.409 167 I HN 0.407 nan 8.210 nan 0.000 0.557 168 M N 5.926 125.505 119.600 -0.036 0.000 2.326 168 M HA 0.322 4.801 4.480 -0.000 0.000 0.306 168 M C -0.334 175.942 176.300 -0.040 0.000 1.054 168 M CA -0.585 54.691 55.300 -0.040 0.000 0.922 168 M CB 1.620 34.197 32.600 -0.039 0.000 1.632 168 M HN 0.494 nan 8.290 nan 0.000 0.436 169 E N 2.520 122.683 120.200 -0.062 0.000 2.534 169 E HA -0.100 4.250 4.350 -0.000 0.000 0.264 169 E C 0.253 176.806 176.600 -0.079 0.000 0.981 169 E CA 0.076 56.441 56.400 -0.060 0.000 0.948 169 E CB 0.513 30.137 29.700 -0.126 0.000 0.934 169 E HN 0.691 nan 8.360 nan 0.000 0.459 170 N N 1.777 120.483 118.700 0.010 0.000 2.060 170 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 170 N C 1.644 177.171 175.510 0.028 0.000 1.028 170 N CA 2.041 55.109 53.050 0.030 0.000 0.861 170 N CB -0.438 38.095 38.487 0.076 0.000 1.029 170 N HN 0.609 nan 8.380 nan 0.000 0.428 171 H N -0.777 118.315 119.070 0.037 0.000 2.423 171 H HA 0.123 4.679 4.556 -0.000 0.000 0.297 171 H C 1.678 177.032 175.328 0.043 0.000 1.075 171 H CA 0.857 56.928 56.048 0.037 0.000 1.342 171 H CB -0.190 29.588 29.762 0.025 0.000 1.395 171 H HN 0.102 nan 8.280 nan 0.000 0.530 172 I N 0.558 120.768 120.570 -0.601 0.000 2.252 172 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 172 I C 2.658 178.718 176.117 -0.095 0.000 1.102 172 I CA 0.880 61.973 61.300 -0.345 0.000 1.385 172 I CB -1.221 36.569 38.000 -0.351 0.000 1.064 172 I HN 0.559 nan 8.210 nan 0.000 0.414 173 c N 1.139 119.704 118.600 -0.058 0.000 2.440 173 c HA -0.207 4.363 4.570 -0.000 0.000 0.278 173 c C 2.606 176.780 174.090 0.140 0.000 1.295 173 c CA 1.391 57.748 56.329 0.047 0.000 1.738 173 c CB -0.992 41.529 42.510 0.020 0.000 1.987 173 c HN 0.530 nan 8.230 nan 0.000 0.492 174 D N 0.422 120.887 120.400 0.109 0.000 2.104 174 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 174 D C 2.265 178.753 176.300 0.314 0.000 0.994 174 D CA 2.020 56.139 54.000 0.198 0.000 0.830 174 D CB -0.183 40.721 40.800 0.173 0.000 0.959 174 D HN 0.547 nan 8.370 nan 0.000 0.452 175 A N 0.369 123.299 122.820 0.183 0.000 1.902 175 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 175 A C 2.093 179.785 177.584 0.179 0.000 1.181 175 A CA 1.619 53.747 52.037 0.153 0.000 0.623 175 A CB -0.478 18.560 19.000 0.063 0.000 0.818 175 A HN 0.221 nan 8.150 nan 0.000 0.443 176 K N -1.618 118.863 120.400 0.134 0.000 2.103 176 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 176 K C 1.688 178.309 176.600 0.035 0.000 1.048 176 K CA 1.698 58.022 56.287 0.060 0.000 0.930 176 K CB -0.360 32.149 32.500 0.015 0.000 0.716 176 K HN 0.601 nan 8.250 nan 0.000 0.444 177 Y N 0.263 120.581 120.300 0.029 0.000 2.574 177 Y HA -0.129 4.421 4.550 -0.000 0.000 0.294 177 Y C 1.750 177.601 175.900 -0.080 0.000 1.142 177 Y CA 1.168 59.249 58.100 -0.031 0.000 1.314 177 Y CB -0.102 38.325 38.460 -0.056 0.000 0.991 177 Y HN 0.202 nan 8.280 nan 0.000 0.555 178 H N -1.172 117.965 119.070 0.111 0.000 2.525 178 H HA 0.142 4.698 4.556 -0.000 0.000 0.275 178 H C 0.285 175.614 175.328 0.002 0.000 0.984 178 H CA 0.098 56.184 56.048 0.062 0.000 1.264 178 H CB -0.048 29.751 29.762 0.062 0.000 1.432 178 H HN 0.048 nan 8.280 nan 0.000 0.549 179 L N 0.504 121.772 121.223 0.075 0.000 2.462 179 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 179 L C 1.323 178.157 176.870 -0.060 0.000 1.166 179 L CA 0.425 55.263 54.840 -0.003 0.000 0.880 179 L CB 0.445 42.489 42.059 -0.025 0.000 1.142 179 L HN 0.487 nan 8.230 nan 0.000 0.473 180 G N 2.391 111.144 108.800 -0.078 0.000 2.160 180 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.251 180 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.251 180 G C 0.078 174.884 174.900 -0.156 0.000 1.008 180 G CA 0.178 45.206 45.100 -0.120 0.000 0.724 180 G HN 1.028 nan 8.290 nan 0.000 0.514 181 A N -1.615 121.121 122.820 -0.140 0.000 2.454 181 A HA 0.813 5.133 4.320 -0.000 0.000 0.302 181 A C 0.300 177.808 177.584 -0.127 0.000 1.079 181 A CA -0.393 51.565 52.037 -0.131 0.000 0.731 181 A CB 0.782 19.752 19.000 -0.050 0.000 1.299 181 A HN 0.394 nan 8.150 nan 0.000 0.413 182 Y N 0.839 121.154 120.300 0.024 0.000 2.457 182 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 182 Y C 1.524 177.457 175.900 0.054 0.000 1.125 182 Y CA 1.382 59.502 58.100 0.034 0.000 1.254 182 Y CB -0.206 38.267 38.460 0.022 0.000 1.012 182 Y HN 0.573 nan 8.280 nan 0.000 0.555 183 T N 1.443 116.104 114.554 0.179 0.000 2.866 183 T HA 0.158 4.508 4.350 -0.000 0.000 0.293 183 T C 0.935 175.781 174.700 0.244 0.000 1.005 183 T CA 0.232 62.418 62.100 0.145 0.000 1.162 183 T CB 0.291 69.165 68.868 0.009 0.000 0.968 183 T HN 0.454 nan 8.240 nan 0.000 0.530 184 G N 2.319 111.239 108.800 0.200 0.000 2.474 184 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.233 184 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.233 184 G C 0.784 175.817 174.900 0.221 0.000 1.278 184 G CA -0.631 44.576 45.100 0.179 0.000 0.861 184 G HN 0.727 nan 8.290 nan 0.000 0.567 185 D N 0.406 120.847 120.400 0.068 0.000 2.218 185 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 185 D C 1.991 178.222 176.300 -0.115 0.000 0.976 185 D CA 1.354 55.258 54.000 -0.161 0.000 0.853 185 D CB 0.139 40.867 40.800 -0.121 0.000 0.939 185 D HN 0.682 nan 8.370 nan 0.000 0.481 186 D N 0.329 120.734 120.400 0.009 0.000 2.347 186 D HA -0.070 4.570 4.640 -0.000 0.000 0.213 186 D C 0.635 176.979 176.300 0.074 0.000 0.985 186 D CA 0.078 54.094 54.000 0.027 0.000 0.879 186 D CB 0.119 40.936 40.800 0.028 0.000 0.919 186 D HN -0.038 nan 8.370 nan 0.000 0.526 187 V N 1.701 121.703 119.914 0.146 0.000 2.389 187 V HA 0.118 4.238 4.120 -0.000 0.000 0.264 187 V C 0.658 176.891 176.094 0.232 0.000 1.049 187 V CA -0.673 61.728 62.300 0.169 0.000 0.932 187 V CB 0.539 32.466 31.823 0.173 0.000 1.011 187 V HN 0.062 nan 8.190 nan 0.000 0.475 188 R N 4.118 124.705 120.500 0.146 0.000 2.298 188 R HA 0.414 4.754 4.340 -0.000 0.000 0.310 188 R C 0.318 176.686 176.300 0.114 0.000 1.068 188 R CA -0.160 56.029 56.100 0.148 0.000 0.957 188 R CB 0.629 30.985 30.300 0.093 0.000 1.003 188 R HN 0.722 nan 8.270 nan 0.000 0.454 189 I N 3.533 124.178 120.570 0.126 0.000 2.899 189 I HA 0.014 4.184 4.170 -0.000 0.000 0.257 189 I C 0.103 176.260 176.117 0.067 0.000 1.115 189 I CA 0.135 61.478 61.300 0.072 0.000 1.451 189 I CB 0.464 38.478 38.000 0.023 0.000 1.251 189 I HN 0.300 nan 8.210 nan 0.000 0.456 190 V N 4.926 124.853 119.914 0.023 0.000 2.370 190 V HA 0.166 4.286 4.120 -0.000 0.000 0.257 190 V C 0.313 176.426 176.094 0.032 0.000 1.064 190 V CA -0.365 61.929 62.300 -0.010 0.000 0.975 190 V CB -0.467 31.319 31.823 -0.061 0.000 1.067 190 V HN 0.211 nan 8.190 nan 0.000 0.485 191 R N 2.816 123.336 120.500 0.032 0.000 2.546 191 R HA 0.281 4.621 4.340 -0.000 0.000 0.266 191 R C 0.661 176.957 176.300 -0.007 0.000 1.086 191 R CA -0.719 55.387 56.100 0.010 0.000 1.160 191 R CB 0.618 30.906 30.300 -0.021 0.000 1.138 191 R HN 0.495 nan 8.270 nan 0.000 0.567 192 D N 0.984 121.381 120.400 -0.005 0.000 2.218 192 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 192 D C 0.993 177.258 176.300 -0.059 0.000 0.976 192 D CA 1.338 55.361 54.000 0.038 0.000 0.853 192 D CB -0.090 40.793 40.800 0.139 0.000 0.939 192 D HN 0.560 nan 8.370 nan 0.000 0.481 193 D N -0.496 119.667 120.400 -0.395 0.000 2.336 193 D HA -0.074 4.566 4.640 -0.000 0.000 0.229 193 D C 0.603 176.816 176.300 -0.145 0.000 1.061 193 D CA 0.085 53.687 54.000 -0.664 0.000 0.875 193 D CB -0.077 39.984 40.800 -1.232 0.000 0.904 193 D HN 0.189 nan 8.370 nan 0.000 0.525 194 M N 0.153 119.727 119.600 -0.043 0.000 2.762 194 M HA 0.541 5.021 4.480 -0.000 0.000 0.306 194 M C -0.705 175.624 176.300 0.048 0.000 1.223 194 M CA -1.074 54.245 55.300 0.031 0.000 0.896 194 M CB 3.089 35.711 32.600 0.037 0.000 1.684 194 M HN -0.083 nan 8.290 nan 0.000 0.491 195 L N -0.088 121.173 121.223 0.063 0.000 2.472 195 L HA 0.674 5.014 4.340 -0.000 0.000 0.260 195 L C -1.981 174.931 176.870 0.069 0.000 0.963 195 L CA -0.475 54.396 54.840 0.052 0.000 0.829 195 L CB 2.006 44.083 42.059 0.030 0.000 1.348 195 L HN 0.816 nan 8.230 nan 0.000 0.408 196 c N 3.764 122.378 118.600 0.024 0.000 2.417 196 c HA 1.001 5.571 4.570 -0.000 0.000 0.324 196 c C 0.171 174.262 174.090 0.002 0.000 1.240 196 c CA -0.254 56.097 56.329 0.037 0.000 1.632 196 c CB 0.751 43.259 42.510 -0.003 0.000 2.241 196 c HN 0.921 nan 8.230 nan 0.000 0.499 197 A N 2.309 125.161 122.820 0.053 0.000 2.594 197 A HA 0.986 5.306 4.320 -0.000 0.000 0.295 197 A C -0.388 177.222 177.584 0.043 0.000 1.071 197 A CA 0.350 52.371 52.037 -0.026 0.000 0.685 197 A CB 1.184 20.050 19.000 -0.223 0.000 1.285 197 A HN 2.494 nan 8.150 nan 0.000 0.405 198 G N 0.732 109.521 108.800 -0.018 0.000 2.570 198 G HA2 0.447 4.407 3.960 -0.000 0.000 0.686 198 G HA3 0.447 4.407 3.960 -0.000 0.000 0.686 198 G C -0.968 173.914 174.900 -0.030 0.000 1.257 198 G CA 0.121 45.211 45.100 -0.017 0.000 0.846 198 G HN 2.350 nan 8.290 nan 0.000 0.627 199 N N -2.887 115.790 118.700 -0.038 0.000 3.479 199 N HA 0.683 5.423 4.740 -0.000 0.000 0.336 199 N C 1.162 176.647 175.510 -0.041 0.000 1.623 199 N CA 0.546 53.571 53.050 -0.042 0.000 0.759 199 N CB 0.127 38.587 38.487 -0.046 0.000 2.016 199 N HN 1.127 nan 8.380 nan 0.000 0.637 200 T N -3.171 111.358 114.554 -0.042 0.000 3.160 200 T HA 0.195 4.545 4.350 -0.000 0.000 0.257 200 T C 0.829 175.511 174.700 -0.030 0.000 1.147 200 T CA 0.652 62.729 62.100 -0.038 0.000 1.064 200 T CB -0.283 68.562 68.868 -0.039 0.000 0.949 200 T HN 0.484 nan 8.240 nan 0.000 0.526 201 R N 0.011 120.492 120.500 -0.032 0.000 2.394 201 R HA 0.329 4.669 4.340 -0.000 0.000 0.220 201 R C 0.079 176.361 176.300 -0.030 0.000 0.887 201 R CA -0.116 55.968 56.100 -0.027 0.000 1.034 201 R CB 0.786 31.070 30.300 -0.027 0.000 1.179 201 R HN 0.274 nan 8.270 nan 0.000 0.561 202 R N 0.769 121.246 120.500 -0.039 0.000 2.514 202 R HA 0.390 4.730 4.340 -0.000 0.000 0.296 202 R C -1.578 174.702 176.300 -0.034 0.000 1.012 202 R CA -0.712 55.360 56.100 -0.046 0.000 0.897 202 R CB 1.941 32.193 30.300 -0.080 0.000 1.184 202 R HN -0.157 nan 8.270 nan 0.000 0.440 203 D N 0.646 121.035 120.400 -0.018 0.000 2.725 203 D HA 0.180 4.820 4.640 -0.000 0.000 0.292 203 D C -0.928 175.380 176.300 0.013 0.000 1.288 203 D CA -0.288 53.715 54.000 0.004 0.000 0.784 203 D CB 1.943 42.740 40.800 -0.005 0.000 1.308 203 D HN 0.415 nan 8.370 nan 0.000 0.429 204 S N -0.461 115.255 115.700 0.026 0.000 2.707 204 S HA 0.817 5.287 4.470 -0.000 0.000 0.276 204 S C -0.084 174.516 174.600 -0.001 0.000 1.179 204 S CA -0.479 57.728 58.200 0.012 0.000 0.992 204 S CB 1.572 64.773 63.200 0.001 0.000 1.030 204 S HN 0.686 nan 8.310 nan 0.000 0.554 205 c N -0.303 118.309 118.600 0.019 0.000 3.336 205 c HA 0.501 5.071 4.570 -0.000 0.000 0.339 205 c C -0.791 173.344 174.090 0.075 0.000 1.468 205 c CA -0.541 55.812 56.329 0.039 0.000 1.287 205 c CB 1.323 43.861 42.510 0.047 0.000 1.682 205 c HN 1.096 nan 8.230 nan 0.000 0.451 206 Q N 0.710 120.564 119.800 0.090 0.000 2.308 206 Q HA 0.361 4.701 4.340 -0.000 0.000 0.313 206 Q C 1.126 177.224 176.000 0.163 0.000 1.075 206 Q CA 1.938 57.816 55.803 0.126 0.000 0.995 206 Q CB 0.107 28.914 28.738 0.115 0.000 1.107 206 Q HN 1.618 nan 8.270 nan 0.000 0.380 207 G N 3.883 112.802 108.800 0.199 0.000 2.258 207 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.233 207 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.233 207 G C 0.421 175.502 174.900 0.302 0.000 1.006 207 G CA 0.231 45.501 45.100 0.284 0.000 0.620 207 G HN 0.740 nan 8.290 nan 0.000 0.511 208 D N 1.167 121.677 120.400 0.183 0.000 2.348 208 D HA 0.193 4.833 4.640 -0.000 0.000 0.211 208 D C 1.353 177.707 176.300 0.090 0.000 0.998 208 D CA 0.748 54.825 54.000 0.128 0.000 0.873 208 D CB 0.069 40.907 40.800 0.063 0.000 0.925 208 D HN 0.380 nan 8.370 nan 0.000 0.524 209 S N -0.337 115.424 115.700 0.101 0.000 2.573 209 S HA 0.254 4.724 4.470 -0.000 0.000 0.297 209 S C 1.594 176.185 174.600 -0.015 0.000 1.280 209 S CA 0.843 59.093 58.200 0.084 0.000 1.061 209 S CB 0.825 64.147 63.200 0.204 0.000 0.812 209 S HN 0.483 nan 8.310 nan 0.000 0.500 210 G N 2.172 110.950 108.800 -0.038 0.000 2.241 210 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 210 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 210 G C 0.435 175.336 174.900 0.000 0.000 0.998 210 G CA -0.007 45.055 45.100 -0.064 0.000 0.621 210 G HN 1.140 nan 8.290 nan 0.000 0.519 211 G N 0.716 109.534 108.800 0.030 0.000 2.616 211 G HA2 0.608 4.568 3.960 -0.000 0.000 0.268 211 G HA3 0.608 4.568 3.960 -0.000 0.000 0.268 211 G C -2.289 172.647 174.900 0.060 0.000 1.213 211 G CA -0.375 44.755 45.100 0.049 0.000 0.926 211 G HN 0.325 nan 8.290 nan 0.000 0.523 212 P HA 0.274 nan 4.420 nan 0.000 0.292 212 P C -0.907 176.385 177.300 -0.013 0.000 1.287 212 P CA -0.578 62.536 63.100 0.024 0.000 0.800 212 P CB 1.812 33.544 31.700 0.054 0.000 0.945 213 L N 5.848 127.043 121.223 -0.046 0.000 2.265 213 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 213 L C -0.526 176.251 176.870 -0.155 0.000 1.033 213 L CA -0.638 54.100 54.840 -0.169 0.000 0.814 213 L CB 0.916 42.700 42.059 -0.458 0.000 1.203 213 L HN 0.220 nan 8.230 nan 0.000 0.423 214 V N 2.187 122.081 119.914 -0.033 0.000 2.555 214 V HA 0.730 4.850 4.120 -0.000 0.000 0.302 214 V C -0.390 175.941 176.094 0.395 0.000 1.038 214 V CA -0.659 61.722 62.300 0.135 0.000 0.887 214 V CB 1.170 33.127 31.823 0.223 0.000 0.991 214 V HN 0.840 nan 8.190 nan 0.000 0.434 215 c N 3.732 122.564 118.600 0.385 0.000 2.507 215 c HA 0.629 5.199 4.570 -0.000 0.000 0.319 215 c C 0.060 174.337 174.090 0.312 0.000 1.208 215 c CA -0.795 55.788 56.329 0.422 0.000 1.619 215 c CB 1.392 44.087 42.510 0.309 0.000 2.230 215 c HN 1.073 nan 8.230 nan 0.000 0.492 216 K N 1.866 122.231 120.400 -0.058 0.000 2.285 216 K HA 0.555 4.875 4.320 -0.000 0.000 0.286 216 K C -1.264 175.223 176.600 -0.187 0.000 1.072 216 K CA -0.045 55.925 56.287 -0.528 0.000 0.913 216 K CB 0.397 32.284 32.500 -1.021 0.000 1.067 216 K HN 0.587 nan 8.250 nan 0.000 0.479 217 V N 5.529 125.365 119.914 -0.130 0.000 2.409 217 V HA 0.160 4.280 4.120 -0.000 0.000 0.290 217 V C -0.348 175.699 176.094 -0.079 0.000 1.017 217 V CA -0.962 61.301 62.300 -0.063 0.000 0.841 217 V CB 0.919 32.733 31.823 -0.014 0.000 1.003 217 V HN 1.080 nan 8.190 nan 0.000 0.426 218 N N 4.264 122.918 118.700 -0.077 0.000 2.705 218 N HA -0.253 4.487 4.740 -0.000 0.000 0.255 218 N C 1.225 176.692 175.510 -0.072 0.000 1.008 218 N CA 0.541 53.554 53.050 -0.062 0.000 0.742 218 N CB -0.684 37.777 38.487 -0.044 0.000 0.906 218 N HN 1.352 nan 8.380 nan 0.000 0.541 219 G N -1.797 106.934 108.800 -0.115 0.000 2.347 219 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.247 219 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.247 219 G C 0.274 175.088 174.900 -0.143 0.000 1.037 219 G CA 0.791 45.819 45.100 -0.120 0.000 0.622 219 G HN 0.464 nan 8.290 nan 0.000 0.521 220 T N 0.625 115.115 114.554 -0.106 0.000 2.875 220 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 220 T C -0.322 174.344 174.700 -0.057 0.000 0.995 220 T CA -0.263 61.822 62.100 -0.026 0.000 1.060 220 T CB 1.139 70.034 68.868 0.044 0.000 0.967 220 T HN 0.299 nan 8.240 nan 0.000 0.476 221 W N 3.140 124.526 121.300 0.144 0.000 2.345 221 W HA 0.509 5.169 4.660 0.000 0.000 0.308 221 W C -0.283 176.253 176.519 0.029 0.000 1.273 221 W CA -0.725 56.707 57.345 0.146 0.000 1.243 221 W CB 0.337 29.956 29.460 0.266 0.000 1.260 221 W HN 0.293 nan 8.180 nan 0.000 0.509 222 L N 2.832 124.233 121.223 0.297 0.000 2.334 222 L HA 0.348 4.688 4.340 -0.000 0.000 0.276 222 L C 0.193 177.122 176.870 0.098 0.000 1.014 222 L CA -1.277 53.682 54.840 0.199 0.000 0.815 222 L CB 1.685 43.944 42.059 0.333 0.000 1.268 222 L HN 0.332 nan 8.230 nan 0.000 0.428 223 Q N 1.478 121.260 119.800 -0.031 0.000 2.348 223 Q HA 0.232 4.572 4.340 -0.000 0.000 0.251 223 Q C 0.573 176.479 176.000 -0.156 0.000 1.113 223 Q CA -0.026 55.707 55.803 -0.117 0.000 0.902 223 Q CB 1.396 30.052 28.738 -0.137 0.000 1.333 223 Q HN 0.829 nan 8.270 nan 0.000 0.457 224 A N 3.484 126.036 122.820 -0.447 0.000 1.930 224 A HA 0.264 4.584 4.320 -0.000 0.000 0.215 224 A C 0.838 178.185 177.584 -0.395 0.000 1.176 224 A CA 1.126 52.613 52.037 -0.916 0.000 0.632 224 A CB 0.174 18.116 19.000 -1.764 0.000 0.819 224 A HN 0.731 nan 8.150 nan 0.000 0.445 225 G N -2.279 106.370 108.800 -0.252 0.000 2.690 225 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 225 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 225 G C -1.628 173.319 174.900 0.079 0.000 1.403 225 G CA -0.317 44.752 45.100 -0.053 0.000 0.864 225 G HN 0.278 nan 8.290 nan 0.000 0.480 226 V N 0.836 120.849 119.914 0.165 0.000 2.417 226 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 226 V C 0.490 176.682 176.094 0.163 0.000 1.024 226 V CA -0.727 61.657 62.300 0.140 0.000 0.861 226 V CB 1.506 33.363 31.823 0.057 0.000 0.985 226 V HN 0.612 nan 8.190 nan 0.000 0.436 227 V N 4.465 124.444 119.914 0.108 0.000 2.539 227 V HA 0.021 4.140 4.120 -0.000 0.000 0.300 227 V C 1.168 177.213 176.094 -0.082 0.000 1.019 227 V CA 1.508 63.706 62.300 -0.169 0.000 1.160 227 V CB 0.693 32.476 31.823 -0.066 0.000 0.901 227 V HN 1.111 nan 8.190 nan 0.000 0.481 228 S N 5.174 120.776 115.700 -0.164 0.000 3.249 228 S HA 0.322 4.792 4.470 -0.000 0.000 0.237 228 S C 0.082 174.791 174.600 0.182 0.000 1.007 228 S CA 0.243 58.518 58.200 0.125 0.000 0.811 228 S CB 0.531 63.840 63.200 0.182 0.000 0.832 228 S HN 0.901 nan 8.310 nan 0.000 0.573 229 W N 0.045 121.225 121.300 -0.200 0.000 2.798 229 W HA 0.605 5.265 4.660 -0.000 0.000 0.434 229 W C -0.385 176.053 176.519 -0.134 0.000 1.055 229 W CA -0.304 56.934 57.345 -0.178 0.000 1.205 229 W CB 0.193 29.540 29.460 -0.189 0.000 1.460 229 W HN 0.790 nan 8.180 nan 0.000 0.609 230 G N 0.239 109.013 108.800 -0.044 0.000 2.336 230 G HA2 0.229 4.189 3.960 -0.000 0.000 0.300 230 G HA3 0.229 4.189 3.960 -0.000 0.000 0.300 230 G C -2.124 172.870 174.900 0.157 0.000 1.375 230 G CA -0.967 43.990 45.100 -0.238 0.000 0.885 230 G HN 0.723 nan 8.290 nan 0.000 0.599 231 E N 0.499 120.807 120.200 0.179 0.000 2.044 231 E HA 0.484 4.834 4.350 -0.000 0.000 0.282 231 E C 1.122 177.745 176.600 0.038 0.000 1.031 231 E CA 0.712 57.193 56.400 0.135 0.000 0.824 231 E CB 0.213 29.965 29.700 0.087 0.000 1.076 231 E HN 1.900 nan 8.360 nan 0.000 0.395 232 G N 3.111 111.941 108.800 0.049 0.000 2.622 232 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.272 232 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.272 232 G C -0.471 174.433 174.900 0.007 0.000 1.308 232 G CA -0.055 45.059 45.100 0.024 0.000 0.919 232 G HN 0.703 nan 8.290 nan 0.000 0.565 233 c N -0.238 118.363 118.600 0.001 0.000 2.369 233 c HA 0.797 5.367 4.570 -0.000 0.000 0.322 233 c C 1.195 175.276 174.090 -0.015 0.000 1.258 233 c CA 0.573 56.899 56.329 -0.005 0.000 1.487 233 c CB 0.288 42.804 42.510 0.010 0.000 2.165 233 c HN 2.585 nan 8.230 nan 0.000 0.483 234 A N 2.445 125.250 122.820 -0.025 0.000 2.799 234 A HA -0.181 4.139 4.320 -0.000 0.000 0.287 234 A C 0.357 177.916 177.584 -0.041 0.000 1.484 234 A CA 0.937 52.956 52.037 -0.031 0.000 0.813 234 A CB -1.372 17.616 19.000 -0.021 0.000 1.009 234 A HN 0.856 nan 8.150 nan 0.000 0.545 235 Q N -0.947 118.820 119.800 -0.055 0.000 2.306 235 Q HA 0.440 4.780 4.340 -0.000 0.000 0.241 235 Q C -2.418 173.525 176.000 -0.095 0.000 0.948 235 Q CA -2.090 53.671 55.803 -0.069 0.000 0.886 235 Q CB -0.024 28.669 28.738 -0.075 0.000 1.227 235 Q HN 0.375 nan 8.270 nan 0.000 0.457 236 P HA -0.015 nan 4.420 nan 0.000 0.263 236 P C -0.359 176.856 177.300 -0.142 0.000 1.195 236 P CA 0.370 63.413 63.100 -0.095 0.000 0.762 236 P CB 0.320 31.974 31.700 -0.076 0.000 0.799 237 N N 1.686 120.298 118.700 -0.145 0.000 2.782 237 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 237 N C -0.511 174.768 175.510 -0.385 0.000 1.101 237 N CA 0.800 53.733 53.050 -0.195 0.000 0.764 237 N CB -0.900 37.486 38.487 -0.168 0.000 1.122 237 N HN 0.486 nan 8.380 nan 0.000 0.561 238 R N -0.637 119.645 120.500 -0.363 0.000 2.653 238 R HA 0.315 4.655 4.340 -0.000 0.000 0.269 238 R C -2.586 173.613 176.300 -0.169 0.000 1.603 238 R CA -1.298 54.467 56.100 -0.559 0.000 1.671 238 R CB 0.893 30.924 30.300 -0.448 0.000 1.300 238 R HN 0.069 nan 8.270 nan 0.000 0.668 239 P HA -0.008 nan 4.420 nan 0.000 0.268 239 P C 0.654 177.981 177.300 0.046 0.000 1.208 239 P CA 0.135 63.260 63.100 0.043 0.000 0.777 239 P CB 0.669 32.412 31.700 0.071 0.000 0.875 240 G N 1.975 110.780 108.800 0.007 0.000 2.432 240 G HA2 0.314 4.274 3.960 -0.000 0.000 0.239 240 G HA3 0.314 4.274 3.960 -0.000 0.000 0.239 240 G C -0.395 174.414 174.900 -0.150 0.000 1.291 240 G CA -0.361 44.681 45.100 -0.096 0.000 0.863 240 G HN 0.404 nan 8.290 nan 0.000 0.560 241 I N 1.325 121.602 120.570 -0.488 0.000 2.404 241 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 241 I C -0.906 174.920 176.117 -0.485 0.000 0.992 241 I CA -0.678 60.323 61.300 -0.498 0.000 1.149 241 I CB 1.627 39.007 38.000 -1.033 0.000 1.315 241 I HN 0.348 nan 8.210 nan 0.000 0.446 242 Y N 2.823 123.035 120.300 -0.146 0.000 2.468 242 Y HA 0.367 4.917 4.550 -0.000 0.000 0.342 242 Y C 0.584 176.477 175.900 -0.012 0.000 1.021 242 Y CA -0.925 57.139 58.100 -0.060 0.000 1.079 242 Y CB 1.853 40.269 38.460 -0.074 0.000 1.226 242 Y HN 0.395 nan 8.280 nan 0.000 0.460 243 T N 2.783 117.428 114.554 0.151 0.000 2.870 243 T HA 0.137 4.487 4.350 -0.000 0.000 0.300 243 T C 0.182 174.975 174.700 0.154 0.000 0.989 243 T CA -0.397 61.778 62.100 0.125 0.000 1.139 243 T CB 0.063 68.962 68.868 0.053 0.000 0.920 243 T HN 0.395 nan 8.240 nan 0.000 0.537 244 R N 3.379 123.978 120.500 0.165 0.000 2.248 244 R HA 0.223 4.562 4.340 -0.000 0.000 0.337 244 R C 1.126 177.574 176.300 0.247 0.000 1.085 244 R CA -0.249 55.952 56.100 0.168 0.000 0.934 244 R CB -0.104 30.292 30.300 0.160 0.000 1.034 244 R HN 0.528 nan 8.270 nan 0.000 0.465 245 V N 3.102 123.127 119.914 0.186 0.000 2.332 245 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 245 V C 2.378 178.614 176.094 0.237 0.000 1.055 245 V CA 2.471 64.899 62.300 0.213 0.000 1.038 245 V CB -0.701 31.198 31.823 0.126 0.000 0.651 245 V HN 1.002 nan 8.190 nan 0.000 0.450 246 T N -1.734 112.957 114.554 0.229 0.000 2.685 246 T HA -0.393 3.957 4.350 -0.000 0.000 0.268 246 T C 1.830 176.605 174.700 0.125 0.000 1.034 246 T CA 2.274 64.481 62.100 0.178 0.000 1.149 246 T CB -0.841 68.134 68.868 0.178 0.000 0.860 246 T HN 0.488 nan 8.240 nan 0.000 0.449 247 Y N 1.600 121.892 120.300 -0.013 0.000 2.241 247 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 247 Y C 1.123 176.795 175.900 -0.380 0.000 1.166 247 Y CA 0.967 58.924 58.100 -0.238 0.000 1.203 247 Y CB -0.283 37.945 38.460 -0.388 0.000 0.977 247 Y HN 0.358 nan 8.280 nan 0.000 0.529 248 Y N -1.245 119.211 120.300 0.260 0.000 2.696 248 Y HA 0.194 4.744 4.550 -0.000 0.000 0.260 248 Y C 1.370 177.393 175.900 0.204 0.000 1.165 248 Y CA -0.437 57.821 58.100 0.263 0.000 1.189 248 Y CB -0.185 38.425 38.460 0.249 0.000 1.180 248 Y HN 0.005 nan 8.280 nan 0.000 0.538 249 L N -0.400 120.909 121.223 0.144 0.000 2.046 249 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 249 L C 1.601 178.400 176.870 -0.119 0.000 1.077 249 L CA 1.434 56.217 54.840 -0.094 0.000 0.747 249 L CB -0.142 41.864 42.059 -0.088 0.000 0.896 249 L HN 0.218 nan 8.230 nan 0.000 0.432 250 D N -1.021 119.435 120.400 0.094 0.000 2.117 250 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 250 D C 1.696 178.138 176.300 0.236 0.000 0.987 250 D CA 1.085 55.184 54.000 0.166 0.000 0.829 250 D CB -0.238 40.646 40.800 0.140 0.000 0.961 250 D HN 0.413 nan 8.370 nan 0.000 0.460 251 W N 1.407 122.799 121.300 0.153 0.000 2.381 251 W HA -0.026 4.634 4.660 -0.000 0.000 0.301 251 W C 2.068 178.738 176.519 0.252 0.000 1.205 251 W CA 0.942 58.424 57.345 0.227 0.000 1.285 251 W CB -0.328 29.358 29.460 0.376 0.000 1.133 251 W HN -0.150 nan 8.180 nan 0.000 0.521 252 I N -0.363 120.364 120.570 0.263 0.000 2.163 252 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 252 I C 2.134 178.185 176.117 -0.111 0.000 1.085 252 I CA 1.922 63.208 61.300 -0.023 0.000 1.347 252 I CB -0.924 37.069 38.000 -0.012 0.000 1.044 252 I HN 0.063 nan 8.210 nan 0.000 0.408 253 H N -1.318 117.737 119.070 -0.025 0.000 2.491 253 H HA -0.159 4.397 4.556 -0.000 0.000 0.290 253 H C 2.131 177.355 175.328 -0.173 0.000 1.050 253 H CA 0.662 56.652 56.048 -0.095 0.000 1.309 253 H CB -0.015 29.729 29.762 -0.030 0.000 1.392 253 H HN 0.368 nan 8.280 nan 0.000 0.554 254 H N -0.405 118.552 119.070 -0.188 0.000 2.491 254 H HA -0.134 4.422 4.556 -0.000 0.000 0.290 254 H C 0.733 175.665 175.328 -0.660 0.000 1.050 254 H CA 1.317 57.115 56.048 -0.416 0.000 1.309 254 H CB 0.319 29.766 29.762 -0.526 0.000 1.392 254 H HN 0.454 nan 8.280 nan 0.000 0.554 255 Y N -0.785 119.235 120.300 -0.465 0.000 2.607 255 Y HA 0.178 4.728 4.550 -0.000 0.000 0.276 255 Y C 0.820 176.156 175.900 -0.940 0.000 1.117 255 Y CA 0.020 57.714 58.100 -0.678 0.000 1.273 255 Y CB 0.947 38.906 38.460 -0.836 0.000 1.282 255 Y HN -0.141 nan 8.280 nan 0.000 0.514 256 V N 2.976 122.454 119.914 -0.726 0.000 2.398 256 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 256 V C -2.267 173.549 176.094 -0.463 0.000 1.026 256 V CA -2.403 59.355 62.300 -0.903 0.000 0.868 256 V CB 1.015 32.383 31.823 -0.759 0.000 0.982 256 V HN -0.049 nan 8.190 nan 0.000 0.443 257 P HA 0.413 nan 4.420 nan 0.000 0.261 257 P C -0.078 177.158 177.300 -0.107 0.000 1.173 257 P CA 0.706 63.674 63.100 -0.220 0.000 0.760 257 P CB 0.216 31.828 31.700 -0.146 0.000 0.783 258 K N 0.000 120.347 120.400 -0.088 0.000 2.780 258 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 258 K CA 0.000 nan 56.287 nan 0.000 0.838 258 K CB 0.000 nan 32.500 nan 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543