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 1hdt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.164 176.117 0.079 0.000 1.063 16 I CA 0.000 61.351 61.300 0.085 0.000 1.566 16 I CB 0.000 38.038 38.000 0.064 0.000 1.214 17 V N 5.499 125.463 119.914 0.083 0.000 2.686 17 V HA 0.219 4.338 4.120 -0.002 0.000 0.295 17 V C 1.121 177.254 176.094 0.065 0.000 1.055 17 V CA -0.275 62.067 62.300 0.071 0.000 1.050 17 V CB 0.653 32.516 31.823 0.067 0.000 0.984 17 V HN 0.838 nan 8.190 nan 0.000 0.482 18 E N 1.689 121.920 120.200 0.052 0.000 2.202 18 E HA -0.221 4.128 4.350 -0.002 0.000 0.214 18 E C 0.697 177.325 176.600 0.046 0.000 1.303 18 E CA 0.853 57.278 56.400 0.041 0.000 0.714 18 E CB -1.104 28.613 29.700 0.029 0.000 1.130 18 E HN 0.978 nan 8.360 nan 0.000 0.356 19 G N 0.278 109.107 108.800 0.048 0.000 2.695 19 G HA2 0.620 4.579 3.960 -0.002 0.000 0.213 19 G HA3 0.620 4.579 3.960 -0.002 0.000 0.213 19 G C -0.054 174.866 174.900 0.033 0.000 1.406 19 G CA 0.369 45.496 45.100 0.045 0.000 1.049 19 G HN 0.404 nan 8.290 nan 0.000 0.573 20 S N -1.205 114.511 115.700 0.026 0.000 2.556 20 S HA 0.420 4.889 4.470 -0.002 0.000 0.271 20 S C -1.562 173.049 174.600 0.017 0.000 1.135 20 S CA -0.859 57.354 58.200 0.022 0.000 0.858 20 S CB 2.179 65.391 63.200 0.021 0.000 1.114 20 S HN 0.451 nan 8.310 nan 0.000 0.468 21 D N 1.633 122.047 120.400 0.023 0.000 2.382 21 D HA 0.457 5.096 4.640 -0.002 0.000 0.245 21 D C 1.097 177.422 176.300 0.043 0.000 1.120 21 D CA 0.248 54.267 54.000 0.031 0.000 0.890 21 D CB 1.487 42.311 40.800 0.039 0.000 1.201 21 D HN 0.780 nan 8.370 nan 0.000 0.433 22 A N 3.077 125.935 122.820 0.063 0.000 2.404 22 A HA 0.180 4.499 4.320 -0.002 0.000 0.258 22 A C 0.410 178.034 177.584 0.068 0.000 1.644 22 A CA 0.325 52.387 52.037 0.043 0.000 0.847 22 A CB 0.314 19.329 19.000 0.025 0.000 1.473 22 A HN 0.672 nan 8.150 nan 0.000 0.602 23 E N -2.244 117.942 120.200 -0.025 0.000 2.433 23 E HA 0.448 4.796 4.350 -0.002 0.000 0.278 23 E C -1.611 174.834 176.600 -0.258 0.000 0.976 23 E CA -0.932 55.415 56.400 -0.089 0.000 0.793 23 E CB 1.423 31.075 29.700 -0.079 0.000 1.311 23 E HN 0.369 nan 8.360 nan 0.000 0.460 24 I N 1.529 121.931 120.570 -0.280 0.000 2.648 24 I HA 0.127 4.296 4.170 -0.002 0.000 0.284 24 I C 1.430 177.465 176.117 -0.137 0.000 1.153 24 I CA 1.475 62.611 61.300 -0.272 0.000 1.426 24 I CB 0.105 38.044 38.000 -0.100 0.000 1.381 24 I HN 0.814 nan 8.210 nan 0.000 0.571 25 G N 5.214 113.969 108.800 -0.076 0.000 2.187 25 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.261 25 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.261 25 G C 1.045 175.762 174.900 -0.305 0.000 1.000 25 G CA 0.755 45.755 45.100 -0.167 0.000 0.718 25 G HN 0.694 nan 8.290 nan 0.000 0.519 26 M N -0.108 119.306 119.600 -0.311 0.000 2.476 26 M HA 0.264 4.743 4.480 -0.002 0.000 0.262 26 M C 0.583 176.514 176.300 -0.614 0.000 1.079 26 M CA 1.806 56.883 55.300 -0.373 0.000 1.104 26 M CB 0.300 32.743 32.600 -0.261 0.000 1.409 26 M HN 0.227 nan 8.290 nan 0.000 0.467 27 S N 0.964 116.229 115.700 -0.724 0.000 2.680 27 S HA 0.260 4.729 4.470 -0.002 0.000 0.140 27 S C -2.233 171.703 174.600 -1.107 0.000 1.357 27 S CA -0.886 56.581 58.200 -1.222 0.000 1.201 27 S CB 0.896 63.651 63.200 -0.742 0.000 1.547 27 S HN 0.268 nan 8.310 nan 0.000 0.411 28 P HA 0.017 nan 4.420 nan 0.000 0.244 28 P C 0.223 177.376 177.300 -0.246 0.000 1.211 28 P CA 0.386 63.219 63.100 -0.445 0.000 0.760 28 P CB -0.468 31.081 31.700 -0.252 0.000 0.961 29 W N -1.244 120.078 121.300 0.037 0.000 2.975 29 W HA 0.420 5.079 4.660 -0.002 0.000 0.316 29 W C 0.580 177.144 176.519 0.075 0.000 1.131 29 W CA -0.600 56.783 57.345 0.064 0.000 1.624 29 W CB -1.227 28.256 29.460 0.039 0.000 1.038 29 W HN -0.171 nan 8.180 nan 0.000 0.571 30 Q N 2.526 122.347 119.800 0.035 0.000 2.271 30 Q HA 0.319 4.658 4.340 -0.002 0.000 0.273 30 Q C -0.513 175.601 176.000 0.190 0.000 1.051 30 Q CA 0.241 56.108 55.803 0.108 0.000 0.901 30 Q CB 0.894 29.565 28.738 -0.111 0.000 1.174 30 Q HN 0.100 nan 8.270 nan 0.000 0.385 31 V N 4.927 124.995 119.914 0.257 0.000 3.093 31 V HA 0.497 4.616 4.120 -0.002 0.000 0.320 31 V C -0.211 176.125 176.094 0.404 0.000 1.093 31 V CA -1.001 61.475 62.300 0.294 0.000 1.016 31 V CB 1.939 33.902 31.823 0.234 0.000 1.096 31 V HN 0.938 nan 8.190 nan 0.000 0.452 32 M N 2.818 122.631 119.600 0.356 0.000 2.142 32 M HA 0.483 4.962 4.480 -0.002 0.000 0.299 32 M C -1.622 174.819 176.300 0.235 0.000 0.960 32 M CA -0.538 54.967 55.300 0.343 0.000 0.920 32 M CB 1.212 33.867 32.600 0.092 0.000 1.541 32 M HN 0.515 nan 8.290 nan 0.000 0.429 33 L N 5.515 126.872 121.223 0.224 0.000 2.342 33 L HA 0.290 4.629 4.340 -0.002 0.000 0.285 33 L C -1.341 175.628 176.870 0.165 0.000 1.095 33 L CA 0.028 54.964 54.840 0.159 0.000 0.843 33 L CB 0.244 42.365 42.059 0.104 0.000 1.201 33 L HN 0.640 nan 8.230 nan 0.000 0.445 34 F N 4.830 124.780 119.950 -0.000 0.000 2.444 34 F HA 0.441 4.967 4.527 -0.002 0.000 0.342 34 F C 0.556 176.341 175.800 -0.025 0.000 1.121 34 F CA -0.526 57.458 58.000 -0.028 0.000 0.997 34 F CB 1.146 40.116 39.000 -0.049 0.000 1.130 34 F HN 0.410 nan 8.300 nan 0.000 0.454 35 R N 1.613 121.734 120.500 -0.633 0.000 2.527 35 R HA 0.357 4.695 4.340 -0.002 0.000 0.236 35 R C -0.237 175.824 176.300 -0.398 0.000 1.257 35 R CA -0.528 55.334 56.100 -0.395 0.000 1.088 35 R CB 0.959 31.059 30.300 -0.333 0.000 1.396 35 R HN 0.598 nan 8.270 nan 0.000 0.571 36 S N 1.376 117.022 115.700 -0.089 0.000 2.466 36 S HA 0.165 4.634 4.470 -0.002 0.000 0.286 36 S C -1.982 172.573 174.600 -0.076 0.000 1.221 36 S CA -1.375 56.781 58.200 -0.072 0.000 1.091 36 S CB 0.153 63.325 63.200 -0.046 0.000 0.956 36 S HN 0.294 nan 8.310 nan 0.000 0.501 37 P HA 0.132 nan 4.420 nan 0.000 0.270 37 P C -0.893 176.326 177.300 -0.135 0.000 1.221 37 P CA -0.156 62.893 63.100 -0.085 0.000 0.788 37 P CB 0.300 31.952 31.700 -0.080 0.000 0.904 38 Q N 1.160 120.890 119.800 -0.116 0.000 2.296 38 Q HA 0.413 4.751 4.340 -0.002 0.000 0.257 38 Q C -0.137 175.688 176.000 -0.292 0.000 0.942 38 Q CA 0.079 55.776 55.803 -0.177 0.000 0.939 38 Q CB 0.658 29.429 28.738 0.054 0.000 1.198 38 Q HN 0.424 nan 8.270 nan 0.000 0.429 39 E N 0.729 120.496 120.200 -0.722 0.000 2.409 39 E HA 0.308 4.657 4.350 -0.002 0.000 0.280 39 E C -1.282 174.905 176.600 -0.688 0.000 1.079 39 E CA -0.990 55.103 56.400 -0.512 0.000 0.840 39 E CB 0.708 30.263 29.700 -0.241 0.000 1.309 39 E HN 0.337 nan 8.360 nan 0.000 0.447 40 L N 3.397 124.501 121.223 -0.198 0.000 2.369 40 L HA 0.202 4.541 4.340 -0.002 0.000 0.279 40 L C 0.185 177.027 176.870 -0.046 0.000 1.108 40 L CA -0.050 54.779 54.840 -0.017 0.000 0.852 40 L CB 0.453 42.572 42.059 0.101 0.000 1.169 40 L HN 0.818 nan 8.230 nan 0.000 0.452 41 L N 4.709 125.908 121.223 -0.039 0.000 2.062 41 L HA 0.077 4.416 4.340 -0.002 0.000 0.202 41 L C 0.488 177.373 176.870 0.024 0.000 1.079 41 L CA 0.811 55.633 54.840 -0.030 0.000 0.755 41 L CB 0.190 42.221 42.059 -0.046 0.000 0.913 41 L HN 0.682 nan 8.230 nan 0.000 0.445 42 c N -3.081 115.567 118.600 0.080 0.000 3.253 42 c HA 0.497 5.066 4.570 -0.002 0.000 0.361 42 c C 0.519 174.729 174.090 0.199 0.000 1.498 42 c CA -0.880 55.516 56.329 0.112 0.000 1.163 42 c CB 0.452 42.980 42.510 0.030 0.000 1.687 42 c HN 0.482 nan 8.230 nan 0.000 0.430 43 G N -0.204 108.714 108.800 0.197 0.000 2.510 43 G HA2 0.850 4.809 3.960 -0.002 0.000 0.280 43 G HA3 0.850 4.809 3.960 -0.002 0.000 0.280 43 G C -0.381 174.642 174.900 0.206 0.000 1.386 43 G CA 0.517 45.759 45.100 0.236 0.000 1.047 43 G HN 1.946 nan 8.290 nan 0.000 0.527 44 A N -2.656 120.293 122.820 0.214 0.000 2.375 44 A HA 0.710 5.029 4.320 -0.002 0.000 0.299 44 A C -0.938 176.784 177.584 0.230 0.000 1.044 44 A CA -0.095 52.066 52.037 0.207 0.000 0.585 44 A CB 0.425 19.545 19.000 0.200 0.000 1.438 44 A HN 1.455 nan 8.150 nan 0.000 0.574 45 S N -0.570 115.269 115.700 0.231 0.000 2.592 45 S HA 0.513 4.981 4.470 -0.002 0.000 0.275 45 S C -1.462 173.288 174.600 0.251 0.000 1.169 45 S CA -0.404 57.954 58.200 0.263 0.000 0.958 45 S CB 1.381 64.716 63.200 0.225 0.000 1.095 45 S HN 1.308 nan 8.310 nan 0.000 0.471 46 L N 5.207 126.604 121.223 0.290 0.000 2.313 46 L HA 0.488 4.827 4.340 -0.002 0.000 0.282 46 L C 0.615 177.627 176.870 0.236 0.000 1.092 46 L CA 0.316 55.316 54.840 0.267 0.000 0.831 46 L CB 0.145 42.380 42.059 0.295 0.000 1.159 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 0.663 121.357 120.570 0.207 0.000 4.139 47 I HA 0.395 4.564 4.170 -0.002 0.000 0.320 47 I C 0.649 176.854 176.117 0.146 0.000 1.290 47 I CA -0.016 61.368 61.300 0.141 0.000 1.253 47 I CB 0.383 38.461 38.000 0.129 0.000 1.122 47 I HN 0.552 nan 8.210 nan 0.000 0.421 48 S N 1.093 116.937 115.700 0.239 0.000 2.638 48 S HA 0.236 4.704 4.470 -0.002 0.000 0.274 48 S C -0.046 174.756 174.600 0.336 0.000 1.157 48 S CA -0.014 58.353 58.200 0.280 0.000 0.826 48 S CB 1.458 64.881 63.200 0.372 0.000 1.139 48 S HN 0.401 nan 8.310 nan 0.000 0.474 49 D N 1.224 121.844 120.400 0.367 0.000 2.264 49 D HA -0.087 4.552 4.640 -0.002 0.000 0.208 49 D C 1.092 177.436 176.300 0.074 0.000 0.966 49 D CA 0.787 54.930 54.000 0.238 0.000 0.864 49 D CB -0.008 40.862 40.800 0.116 0.000 0.933 49 D HN 0.461 nan 8.370 nan 0.000 0.499 50 R N -0.920 119.631 120.500 0.085 0.000 2.600 50 R HA 0.146 4.485 4.340 -0.002 0.000 0.392 50 R C -1.274 174.800 176.300 -0.376 0.000 1.032 50 R CA -0.451 55.572 56.100 -0.128 0.000 1.139 50 R CB -0.053 30.148 30.300 -0.165 0.000 1.400 50 R HN 0.013 nan 8.270 nan 0.000 0.566 51 W N 0.386 121.726 121.300 0.067 0.000 2.781 51 W HA 0.456 5.115 4.660 -0.002 0.000 0.333 51 W C -0.576 175.992 176.519 0.082 0.000 1.047 51 W CA -0.607 56.773 57.345 0.059 0.000 1.236 51 W CB 1.902 31.378 29.460 0.027 0.000 1.394 51 W HN -0.328 nan 8.180 nan 0.000 0.466 52 V N 3.642 123.716 119.914 0.267 0.000 3.019 52 V HA 0.604 4.723 4.120 -0.002 0.000 0.317 52 V C -0.927 175.314 176.094 0.246 0.000 1.094 52 V CA -1.235 61.201 62.300 0.226 0.000 1.000 52 V CB 1.898 33.819 31.823 0.163 0.000 1.060 52 V HN 0.374 nan 8.190 nan 0.000 0.443 53 L N 1.270 122.623 121.223 0.217 0.000 2.370 53 L HA 0.908 5.246 4.340 -0.002 0.000 0.266 53 L C -0.353 176.633 176.870 0.194 0.000 1.002 53 L CA 0.414 55.379 54.840 0.208 0.000 0.818 53 L CB 2.606 44.779 42.059 0.189 0.000 1.325 53 L HN 0.957 nan 8.230 nan 0.000 0.418 54 T N 1.076 115.745 114.554 0.191 0.000 2.749 54 T HA 0.669 5.018 4.350 -0.002 0.000 0.310 54 T C -0.909 173.880 174.700 0.148 0.000 1.496 54 T CA -0.413 61.782 62.100 0.159 0.000 1.006 54 T CB 1.267 70.211 68.868 0.128 0.000 1.457 54 T HN 0.701 nan 8.240 nan 0.000 0.497 55 A N 0.466 123.358 122.820 0.119 0.000 2.425 55 A HA 0.670 4.989 4.320 -0.002 0.000 0.242 55 A C 1.599 179.208 177.584 0.042 0.000 1.077 55 A CA 0.206 52.321 52.037 0.129 0.000 0.781 55 A CB -0.259 18.880 19.000 0.232 0.000 1.020 55 A HN 1.210 nan 8.150 nan 0.000 0.494 56 A N 0.646 123.418 122.820 -0.080 0.000 1.968 56 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 56 A C 1.762 179.186 177.584 -0.268 0.000 1.169 56 A CA 1.550 53.372 52.037 -0.359 0.000 0.638 56 A CB -0.850 17.507 19.000 -1.071 0.000 0.812 56 A HN 1.107 nan 8.150 nan 0.000 0.446 57 H N -1.209 117.728 119.070 -0.221 0.000 2.561 57 H HA -0.039 4.516 4.556 -0.002 0.000 0.278 57 H C 1.575 176.928 175.328 0.041 0.000 1.014 57 H CA 1.301 57.362 56.048 0.022 0.000 1.211 57 H CB -1.054 28.791 29.762 0.138 0.000 1.365 57 H HN 0.401 nan 8.280 nan 0.000 0.594 58 c N 0.721 119.155 118.600 -0.277 0.000 2.468 58 c HA 0.175 4.744 4.570 -0.002 0.000 0.277 58 c C 0.921 174.968 174.090 -0.071 0.000 1.400 58 c CA -0.298 55.901 56.329 -0.217 0.000 1.770 58 c CB -0.817 41.595 42.510 -0.165 0.000 1.905 58 c HN 0.259 nan 8.230 nan 0.000 0.519 59 L N -0.602 120.608 121.223 -0.023 0.000 2.304 59 L HA 0.539 4.878 4.340 -0.002 0.000 0.268 59 L C 0.408 177.307 176.870 0.049 0.000 1.010 59 L CA 0.165 55.014 54.840 0.015 0.000 0.813 59 L CB 0.413 42.493 42.059 0.036 0.000 1.315 59 L HN -0.095 nan 8.230 nan 0.000 0.445 60 T N -1.794 112.750 114.554 -0.016 0.000 2.912 60 T HA 0.260 4.609 4.350 -0.002 0.000 0.280 60 T C 1.031 175.716 174.700 -0.025 0.000 0.989 60 T CA -0.418 61.670 62.100 -0.020 0.000 0.995 60 T CB 0.874 69.729 68.868 -0.022 0.000 1.077 60 T HN 0.688 nan 8.240 nan 0.000 0.531 61 E N 2.185 122.364 120.200 -0.035 0.000 2.077 61 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 61 E C 0.770 177.351 176.600 -0.031 0.000 0.989 61 E CA 1.370 57.747 56.400 -0.038 0.000 0.800 61 E CB -1.013 28.652 29.700 -0.059 0.000 0.746 61 E HN 0.823 nan 8.360 nan 0.000 0.452 62 N N 1.398 120.079 118.700 -0.031 0.000 2.906 62 N HA 0.125 4.863 4.740 -0.002 0.000 0.282 62 N C -0.631 174.863 175.510 -0.025 0.000 1.293 62 N CA 0.288 53.322 53.050 -0.027 0.000 1.059 62 N CB 0.313 38.784 38.487 -0.026 0.000 1.388 62 N HN 0.104 nan 8.380 nan 0.000 0.533 63 D N -0.677 119.708 120.400 -0.025 0.000 2.475 63 D HA 0.255 4.894 4.640 -0.002 0.000 0.306 63 D C -0.737 175.543 176.300 -0.033 0.000 1.304 63 D CA -0.023 53.959 54.000 -0.031 0.000 0.862 63 D CB 0.859 41.639 40.800 -0.033 0.000 1.306 63 D HN 0.120 nan 8.370 nan 0.000 0.494 64 L N 0.627 121.839 121.223 -0.018 0.000 2.359 64 L HA 0.646 4.984 4.340 -0.002 0.000 0.256 64 L C -1.402 175.484 176.870 0.026 0.000 1.026 64 L CA -0.874 53.964 54.840 -0.004 0.000 0.828 64 L CB 2.589 44.649 42.059 0.002 0.000 1.406 64 L HN -0.218 nan 8.230 nan 0.000 0.413 65 L N 1.473 122.736 121.223 0.068 0.000 2.445 65 L HA 0.585 4.923 4.340 -0.002 0.000 0.262 65 L C -1.011 175.933 176.870 0.123 0.000 0.974 65 L CA -0.948 53.951 54.840 0.098 0.000 0.822 65 L CB 2.464 44.611 42.059 0.146 0.000 1.339 65 L HN 0.256 nan 8.230 nan 0.000 0.409 66 V N 0.236 120.203 119.914 0.088 0.000 2.357 66 V HA 0.581 4.700 4.120 -0.002 0.000 0.284 66 V C -0.293 175.850 176.094 0.080 0.000 1.018 66 V CA -0.718 61.642 62.300 0.099 0.000 0.841 66 V CB 1.091 32.964 31.823 0.084 0.000 0.991 66 V HN 0.686 nan 8.190 nan 0.000 0.437 67 R N 5.248 125.797 120.500 0.081 0.000 2.215 67 R HA 0.722 5.061 4.340 -0.002 0.000 0.336 67 R C -0.672 175.682 176.300 0.090 0.000 0.996 67 R CA -0.263 55.857 56.100 0.034 0.000 0.847 67 R CB 1.356 31.606 30.300 -0.084 0.000 1.127 67 R HN 0.811 nan 8.270 nan 0.000 0.465 68 I N 0.691 121.316 120.570 0.091 0.000 2.441 68 I HA 0.522 4.691 4.170 -0.002 0.000 0.295 68 I C 1.037 177.219 176.117 0.108 0.000 0.994 68 I CA -0.656 60.722 61.300 0.130 0.000 1.144 68 I CB 2.008 40.085 38.000 0.128 0.000 1.314 68 I HN 0.842 nan 8.210 nan 0.000 0.445 69 G N 3.718 112.600 108.800 0.136 0.000 2.184 69 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.206 69 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.206 69 G C 0.324 175.266 174.900 0.070 0.000 0.995 69 G CA -0.506 44.655 45.100 0.102 0.000 0.651 69 G HN 0.593 nan 8.290 nan 0.000 0.511 70 K N -1.230 119.267 120.400 0.161 0.000 2.202 70 K HA 0.507 4.825 4.320 -0.002 0.000 0.238 70 K C 0.901 177.732 176.600 0.384 0.000 1.070 70 K CA 0.553 56.964 56.287 0.206 0.000 0.859 70 K CB 0.337 32.909 32.500 0.121 0.000 1.140 70 K HN 0.397 nan 8.250 nan 0.000 0.515 71 H N -2.119 117.134 119.070 0.307 0.000 1.910 71 H HA 0.048 4.602 4.556 -0.002 0.000 0.125 71 H C -0.897 174.636 175.328 0.342 0.000 0.921 71 H CA 0.136 56.356 56.048 0.287 0.000 0.489 71 H CB 0.034 29.836 29.762 0.066 0.000 0.398 71 H HN 0.343 nan 8.280 nan 0.000 0.281 72 S N 1.149 116.915 115.700 0.111 0.000 2.442 72 S HA 0.355 4.824 4.470 -0.002 0.000 0.297 72 S C 1.219 175.680 174.600 -0.231 0.000 1.131 72 S CA -0.415 57.745 58.200 -0.066 0.000 1.092 72 S CB 1.181 64.323 63.200 -0.096 0.000 0.998 72 S HN 0.472 nan 8.310 nan 0.000 0.478 73 R N 2.369 122.712 120.500 -0.261 0.000 2.070 73 R HA -0.094 4.245 4.340 -0.002 0.000 0.233 73 R C 1.857 177.948 176.300 -0.349 0.000 1.137 73 R CA 2.458 58.246 56.100 -0.521 0.000 0.945 73 R CB -0.714 29.477 30.300 -0.183 0.000 0.845 73 R HN 0.834 nan 8.270 nan 0.000 0.430 74 T N -1.561 112.882 114.554 -0.185 0.000 3.010 74 T HA 0.144 4.492 4.350 -0.002 0.000 0.252 74 T C 1.292 175.919 174.700 -0.121 0.000 1.047 74 T CA -0.197 61.827 62.100 -0.128 0.000 1.140 74 T CB -0.042 68.791 68.868 -0.060 0.000 0.885 74 T HN 0.131 nan 8.240 nan 0.000 0.464 75 R N 0.322 120.756 120.500 -0.109 0.000 3.151 75 R HA 0.335 4.673 4.340 -0.002 0.000 0.283 75 R C 0.163 176.429 176.300 -0.057 0.000 1.140 75 R CA -0.046 56.011 56.100 -0.073 0.000 1.162 75 R CB 0.020 30.270 30.300 -0.083 0.000 1.121 75 R HN 0.422 nan 8.270 nan 0.000 0.552 76 Y N -0.824 119.388 120.300 -0.147 0.000 3.257 76 Y HA 0.504 5.053 4.550 -0.002 0.000 0.292 76 Y C -1.214 174.612 175.900 -0.124 0.000 1.790 76 Y CA -1.234 56.770 58.100 -0.160 0.000 1.007 76 Y CB 1.155 39.530 38.460 -0.141 0.000 1.436 76 Y HN 0.513 nan 8.280 nan 0.000 0.592 77 R N 0.379 120.403 120.500 -0.793 0.000 2.644 77 R HA 0.334 4.673 4.340 -0.002 0.000 0.257 77 R C -1.079 175.040 176.300 -0.301 0.000 1.082 77 R CA -0.464 55.248 56.100 -0.646 0.000 0.927 77 R CB 0.754 30.784 30.300 -0.450 0.000 1.258 77 R HN 0.745 nan 8.270 nan 0.000 0.459 78 N N -0.198 118.388 118.700 -0.189 0.000 2.778 78 N HA -0.240 4.499 4.740 -0.002 0.000 0.249 78 N C 0.064 175.509 175.510 -0.109 0.000 1.069 78 N CA 1.664 54.651 53.050 -0.104 0.000 0.831 78 N CB -1.005 37.437 38.487 -0.075 0.000 1.142 78 N HN 0.615 nan 8.380 nan 0.000 0.573 79 I N -0.543 119.924 120.570 -0.172 0.000 4.021 79 I HA 0.026 4.194 4.170 -0.002 0.000 0.245 79 I C 1.395 177.429 176.117 -0.139 0.000 1.093 79 I CA -0.271 60.906 61.300 -0.205 0.000 1.702 79 I CB -0.134 37.666 38.000 -0.334 0.000 1.597 79 I HN 0.220 nan 8.210 nan 0.000 0.443 80 E N 2.898 123.000 120.200 -0.163 0.000 2.451 80 E HA 0.049 4.397 4.350 -0.002 0.000 0.256 80 E C -0.518 176.065 176.600 -0.029 0.000 1.294 80 E CA -0.079 56.275 56.400 -0.078 0.000 1.005 80 E CB 0.719 30.363 29.700 -0.092 0.000 0.990 80 E HN 0.007 nan 8.360 nan 0.000 0.505 81 K N 0.739 121.146 120.400 0.012 0.000 2.535 81 K HA 0.407 4.726 4.320 -0.002 0.000 0.251 81 K C -1.617 175.003 176.600 0.032 0.000 0.942 81 K CA -0.367 55.935 56.287 0.025 0.000 0.798 81 K CB 1.471 33.982 32.500 0.019 0.000 1.267 81 K HN 0.575 nan 8.250 nan 0.000 0.434 82 I N 2.592 123.183 120.570 0.036 0.000 2.354 82 I HA 0.397 4.566 4.170 -0.002 0.000 0.292 82 I C -0.398 175.727 176.117 0.014 0.000 0.989 82 I CA -0.513 60.802 61.300 0.026 0.000 1.188 82 I CB 1.971 39.983 38.000 0.020 0.000 1.342 82 I HN 0.450 nan 8.210 nan 0.000 0.457 83 S N 6.859 122.568 115.700 0.016 0.000 2.513 83 S HA 0.630 5.099 4.470 -0.002 0.000 0.299 83 S C -0.391 174.208 174.600 -0.000 0.000 1.087 83 S CA -0.801 57.399 58.200 0.000 0.000 1.012 83 S CB 1.930 65.126 63.200 -0.006 0.000 1.044 83 S HN 0.443 nan 8.310 nan 0.000 0.485 84 M N 2.696 122.285 119.600 -0.017 0.000 2.367 84 M HA 0.424 4.903 4.480 -0.002 0.000 0.339 84 M C -1.201 175.074 176.300 -0.042 0.000 1.177 84 M CA -0.826 54.461 55.300 -0.022 0.000 1.068 84 M CB 0.706 33.290 32.600 -0.027 0.000 1.602 84 M HN 0.331 nan 8.290 nan 0.000 0.457 85 L N 1.572 122.770 121.223 -0.041 0.000 2.399 85 L HA 0.196 4.535 4.340 -0.002 0.000 0.266 85 L C 1.106 177.926 176.870 -0.084 0.000 1.114 85 L CA 0.411 55.212 54.840 -0.065 0.000 0.804 85 L CB 0.619 42.650 42.059 -0.047 0.000 1.146 85 L HN 0.774 nan 8.230 nan 0.000 0.451 86 E N 0.952 121.081 120.200 -0.119 0.000 2.330 86 E HA 0.191 4.539 4.350 -0.002 0.000 0.200 86 E C -0.284 176.224 176.600 -0.154 0.000 0.922 86 E CA 0.366 56.690 56.400 -0.127 0.000 0.935 86 E CB 0.668 30.280 29.700 -0.146 0.000 0.917 86 E HN 0.461 nan 8.360 nan 0.000 0.491 87 K N 0.091 120.376 120.400 -0.191 0.000 2.607 87 K HA 0.396 4.715 4.320 -0.002 0.000 0.287 87 K C -1.439 174.996 176.600 -0.274 0.000 0.996 87 K CA -0.659 55.445 56.287 -0.305 0.000 0.876 87 K CB 1.934 34.115 32.500 -0.532 0.000 1.496 87 K HN -0.001 nan 8.250 nan 0.000 0.415 88 I N 2.429 122.812 120.570 -0.312 0.000 2.439 88 I HA 0.284 4.453 4.170 -0.002 0.000 0.285 88 I C -1.345 174.705 176.117 -0.112 0.000 1.021 88 I CA -0.729 60.509 61.300 -0.102 0.000 1.091 88 I CB 1.040 39.030 38.000 -0.017 0.000 1.242 88 I HN 0.449 nan 8.210 nan 0.000 0.439 89 Y N 7.082 127.513 120.300 0.219 0.000 2.369 89 Y HA 0.476 5.024 4.550 -0.002 0.000 0.337 89 Y C 0.241 176.443 175.900 0.504 0.000 0.961 89 Y CA -0.570 57.731 58.100 0.335 0.000 1.186 89 Y CB 1.253 39.893 38.460 0.301 0.000 1.139 89 Y HN 0.416 nan 8.280 nan 0.000 0.494 90 I N 2.617 123.550 120.570 0.604 0.000 2.707 90 I HA 0.351 4.520 4.170 -0.002 0.000 0.309 90 I C -0.195 176.180 176.117 0.431 0.000 1.001 90 I CA -0.879 60.723 61.300 0.503 0.000 1.129 90 I CB 1.471 39.649 38.000 0.298 0.000 1.308 90 I HN 0.649 nan 8.210 nan 0.000 0.466 91 H N 7.215 126.160 119.070 -0.207 0.000 3.026 91 H HA 0.137 4.691 4.556 -0.003 0.000 0.289 91 H C -1.837 173.370 175.328 -0.203 0.000 1.022 91 H CA -1.149 54.433 56.048 -0.777 0.000 1.477 91 H CB 1.252 30.462 29.762 -0.922 0.000 1.510 91 H HN 0.462 nan 8.280 nan 0.000 0.535 92 P HA -0.196 nan 4.420 nan 0.000 0.217 92 P C 0.843 178.058 177.300 -0.141 0.000 1.148 92 P CA 1.274 64.288 63.100 -0.142 0.000 0.834 92 P CB 0.283 31.882 31.700 -0.168 0.000 0.783 93 R N -2.051 118.283 120.500 -0.276 0.000 2.480 93 R HA 0.124 4.463 4.340 -0.002 0.000 0.277 93 R C 0.214 176.521 176.300 0.013 0.000 1.008 93 R CA -0.674 55.343 56.100 -0.138 0.000 1.090 93 R CB -1.389 28.809 30.300 -0.169 0.000 1.234 93 R HN 0.285 nan 8.270 nan 0.000 0.549 94 Y N 2.092 122.376 120.300 -0.027 0.000 2.721 94 Y HA -0.028 4.521 4.550 -0.002 0.000 0.329 94 Y C -0.130 175.775 175.900 0.009 0.000 1.211 94 Y CA -0.875 57.254 58.100 0.047 0.000 1.512 94 Y CB 0.059 38.583 38.460 0.107 0.000 1.249 94 Y HN -0.015 nan 8.280 nan 0.000 0.549 95 N N 8.115 126.677 118.700 -0.231 0.000 2.707 95 N HA 0.123 4.862 4.740 -0.002 0.000 0.235 95 N C -0.517 174.717 175.510 -0.459 0.000 1.028 95 N CA -0.769 52.035 53.050 -0.411 0.000 0.906 95 N CB 0.015 38.372 38.487 -0.216 0.000 1.131 95 N HN 0.683 nan 8.380 nan 0.000 0.509 96 W N 4.970 125.885 121.300 -0.641 0.000 2.564 96 W HA 0.191 4.850 4.660 -0.001 0.000 0.447 96 W C 0.405 176.787 176.519 -0.230 0.000 0.701 96 W CA -0.480 56.603 57.345 -0.437 0.000 2.223 96 W CB -0.660 28.530 29.460 -0.450 0.000 0.990 96 W HN 0.606 nan 8.180 nan 0.000 0.698 97 E N 1.936 122.003 120.200 -0.221 0.000 2.271 97 E HA -0.356 3.993 4.350 -0.002 0.000 0.209 97 E C 0.845 177.281 176.600 -0.273 0.000 1.046 97 E CA 2.096 58.370 56.400 -0.210 0.000 0.840 97 E CB -0.502 29.079 29.700 -0.199 0.000 0.738 97 E HN 0.470 nan 8.360 nan 0.000 0.470 98 N N -0.845 117.691 118.700 -0.272 0.000 2.127 98 N HA -0.010 4.729 4.740 -0.002 0.000 0.229 98 N C -0.387 174.955 175.510 -0.280 0.000 1.374 98 N CA -0.151 52.656 53.050 -0.406 0.000 0.763 98 N CB 0.024 38.308 38.487 -0.339 0.000 1.269 98 N HN 0.023 nan 8.380 nan 0.000 0.516 99 L N 0.937 122.098 121.223 -0.104 0.000 3.739 99 L HA -0.182 4.157 4.340 -0.002 0.000 0.442 99 L C -0.310 176.672 176.870 0.186 0.000 1.241 99 L CA 0.560 55.484 54.840 0.139 0.000 0.819 99 L CB -2.613 39.501 42.059 0.091 0.000 1.679 99 L HN 0.461 nan 8.230 nan 0.000 0.889 100 D N 0.557 121.026 120.400 0.115 0.000 2.382 100 D HA 0.282 4.920 4.640 -0.002 0.000 0.245 100 D C 1.117 177.528 176.300 0.185 0.000 1.120 100 D CA -0.055 54.019 54.000 0.124 0.000 0.890 100 D CB 0.433 41.263 40.800 0.050 0.000 1.201 100 D HN 0.267 nan 8.370 nan 0.000 0.433 101 R N 1.187 121.770 120.500 0.139 0.000 3.531 101 R HA -0.203 4.136 4.340 -0.002 0.000 0.280 101 R C -0.708 175.647 176.300 0.093 0.000 1.130 101 R CA 0.536 56.686 56.100 0.084 0.000 0.757 101 R CB -1.323 29.095 30.300 0.197 0.000 1.218 101 R HN 0.355 nan 8.270 nan 0.000 0.454 102 D N 1.090 121.553 120.400 0.105 0.000 2.498 102 D HA 0.308 4.946 4.640 -0.002 0.000 0.229 102 D C -0.192 176.115 176.300 0.012 0.000 1.188 102 D CA 0.290 54.305 54.000 0.026 0.000 1.028 102 D CB 0.127 40.999 40.800 0.121 0.000 1.087 102 D HN 0.359 nan 8.370 nan 0.000 0.510 103 I N 0.932 121.483 120.570 -0.031 0.000 2.918 103 I HA 0.677 4.846 4.170 -0.002 0.000 0.301 103 I C -1.930 174.316 176.117 0.215 0.000 1.312 103 I CA -0.610 60.757 61.300 0.111 0.000 1.007 103 I CB 1.834 39.914 38.000 0.134 0.000 1.281 103 I HN 0.263 nan 8.210 nan 0.000 0.440 104 A N 5.741 128.774 122.820 0.354 0.000 2.577 104 A HA 0.733 5.052 4.320 -0.002 0.000 0.297 104 A C -2.449 175.359 177.584 0.372 0.000 1.060 104 A CA -0.391 51.904 52.037 0.431 0.000 0.697 104 A CB 1.651 20.793 19.000 0.236 0.000 1.281 104 A HN 0.548 nan 8.150 nan 0.000 0.402 105 L N 2.174 123.634 121.223 0.396 0.000 2.333 105 L HA 0.759 5.098 4.340 -0.002 0.000 0.280 105 L C -0.386 176.746 176.870 0.435 0.000 1.004 105 L CA -0.177 54.870 54.840 0.344 0.000 0.820 105 L CB 1.385 43.549 42.059 0.175 0.000 1.247 105 L HN 0.796 nan 8.230 nan 0.000 0.416 106 M N 4.262 124.060 119.600 0.331 0.000 2.404 106 M HA 0.436 4.914 4.480 -0.002 0.000 0.338 106 M C -0.544 175.756 176.300 0.000 0.000 1.150 106 M CA -0.602 54.810 55.300 0.186 0.000 1.016 106 M CB 1.929 34.593 32.600 0.107 0.000 1.672 106 M HN 0.409 nan 8.290 nan 0.000 0.448 107 K N 3.893 124.192 120.400 -0.168 0.000 2.394 107 K HA 0.498 4.817 4.320 -0.002 0.000 0.260 107 K C -1.216 175.176 176.600 -0.346 0.000 0.967 107 K CA -0.496 55.456 56.287 -0.558 0.000 0.855 107 K CB 0.957 33.059 32.500 -0.662 0.000 1.101 107 K HN 0.727 nan 8.250 nan 0.000 0.433 108 L N 5.065 126.088 121.223 -0.334 0.000 2.513 108 L HA 0.030 4.368 4.340 -0.002 0.000 0.272 108 L C 1.648 178.408 176.870 -0.183 0.000 1.187 108 L CA 0.032 54.754 54.840 -0.197 0.000 0.895 108 L CB 0.436 42.404 42.059 -0.153 0.000 1.147 108 L HN 0.779 nan 8.230 nan 0.000 0.483 109 K N 2.722 123.047 120.400 -0.125 0.000 2.173 109 K HA -0.176 4.142 4.320 -0.002 0.000 0.207 109 K C 0.420 176.965 176.600 -0.091 0.000 1.046 109 K CA 1.459 57.686 56.287 -0.101 0.000 0.929 109 K CB 0.244 32.701 32.500 -0.070 0.000 0.720 109 K HN 0.586 nan 8.250 nan 0.000 0.453 110 K N -0.377 119.969 120.400 -0.091 0.000 2.536 110 K HA 0.343 4.661 4.320 -0.002 0.000 0.269 110 K C -3.148 173.399 176.600 -0.088 0.000 0.965 110 K CA -2.137 54.104 56.287 -0.077 0.000 0.860 110 K CB 0.908 33.375 32.500 -0.055 0.000 1.423 110 K HN -0.232 nan 8.250 nan 0.000 0.438 111 P HA 0.161 nan 4.420 nan 0.000 0.272 111 P C -0.465 176.764 177.300 -0.118 0.000 1.223 111 P CA -0.508 62.535 63.100 -0.094 0.000 0.784 111 P CB 0.984 32.639 31.700 -0.075 0.000 0.923 112 V N 1.731 121.546 119.914 -0.165 0.000 2.547 112 V HA 0.547 4.666 4.120 -0.002 0.000 0.299 112 V C 0.327 176.152 176.094 -0.449 0.000 1.040 112 V CA -0.619 61.552 62.300 -0.215 0.000 0.913 112 V CB 1.383 33.119 31.823 -0.146 0.000 0.992 112 V HN 0.839 nan 8.190 nan 0.000 0.449 113 A N 5.065 127.664 122.820 -0.368 0.000 2.293 113 A HA 0.833 5.152 4.320 -0.002 0.000 0.302 113 A C -0.856 176.451 177.584 -0.463 0.000 1.119 113 A CA -0.345 51.429 52.037 -0.438 0.000 0.823 113 A CB 0.468 19.365 19.000 -0.172 0.000 1.097 113 A HN 0.612 nan 8.150 nan 0.000 0.491 114 F N 0.936 120.933 119.950 0.078 0.000 2.397 114 F HA 0.617 5.143 4.527 -0.002 0.000 0.331 114 F C 1.075 176.917 175.800 0.069 0.000 1.090 114 F CA 0.101 58.162 58.000 0.102 0.000 1.065 114 F CB 1.759 40.859 39.000 0.167 0.000 1.184 114 F HN 0.703 nan 8.300 nan 0.000 0.499 115 S N -0.676 115.177 115.700 0.256 0.000 2.688 115 S HA 0.331 4.799 4.470 -0.002 0.000 0.275 115 S C -0.266 174.324 174.600 -0.016 0.000 1.175 115 S CA -0.894 57.375 58.200 0.116 0.000 0.818 115 S CB 1.288 64.576 63.200 0.146 0.000 1.157 115 S HN 0.403 nan 8.310 nan 0.000 0.482 116 D N -0.084 120.173 120.400 -0.239 0.000 2.411 116 D HA 0.038 4.676 4.640 -0.002 0.000 0.226 116 D C 0.225 176.037 176.300 -0.812 0.000 0.988 116 D CA 1.446 55.092 54.000 -0.590 0.000 0.938 116 D CB -0.363 39.928 40.800 -0.848 0.000 0.883 116 D HN 0.613 nan 8.370 nan 0.000 0.525 117 Y N -1.329 118.958 120.300 -0.022 0.000 2.499 117 Y HA 0.366 4.915 4.550 -0.002 0.000 0.253 117 Y C 0.552 176.456 175.900 0.007 0.000 1.105 117 Y CA -0.393 57.678 58.100 -0.048 0.000 1.240 117 Y CB 0.907 39.337 38.460 -0.050 0.000 1.289 117 Y HN -0.172 nan 8.280 nan 0.000 0.534 118 I N 1.182 121.881 120.570 0.216 0.000 2.464 118 I HA 0.289 4.458 4.170 -0.002 0.000 0.277 118 I C -1.123 175.271 176.117 0.462 0.000 1.040 118 I CA -0.371 61.102 61.300 0.288 0.000 1.153 118 I CB 0.722 38.884 38.000 0.271 0.000 1.274 118 I HN 0.073 nan 8.210 nan 0.000 0.469 119 H N 7.184 126.368 119.070 0.189 0.000 2.771 119 H HA 0.501 5.055 4.556 -0.002 0.000 0.361 119 H C -2.761 172.703 175.328 0.227 0.000 1.108 119 H CA -1.646 54.456 56.048 0.090 0.000 1.201 119 H CB 2.831 32.583 29.762 -0.017 0.000 1.681 119 H HN 0.187 nan 8.280 nan 0.000 0.534 120 P HA 0.043 nan 4.420 nan 0.000 0.272 120 P C -0.555 176.778 177.300 0.056 0.000 1.230 120 P CA -0.200 62.878 63.100 -0.037 0.000 0.788 120 P CB 1.540 33.130 31.700 -0.183 0.000 0.949 121 V N 2.205 122.124 119.914 0.007 0.000 2.713 121 V HA 0.283 4.401 4.120 -0.002 0.000 0.307 121 V C -0.167 175.780 176.094 -0.246 0.000 1.052 121 V CA -0.521 61.532 62.300 -0.413 0.000 0.967 121 V CB 1.456 32.780 31.823 -0.831 0.000 1.019 121 V HN 0.694 nan 8.190 nan 0.000 0.459 122 C N 5.495 124.617 119.300 -0.296 0.000 2.466 122 C HA 0.524 4.982 4.460 -0.002 0.000 0.379 122 C C 0.112 175.139 174.990 0.060 0.000 1.251 122 C CA -0.867 58.074 59.018 -0.128 0.000 2.263 122 C CB 0.115 27.668 27.740 -0.311 0.000 2.511 122 C HN 0.713 nan 8.230 nan 0.000 0.573 123 L N 5.087 126.395 121.223 0.141 0.000 2.282 123 L HA 0.368 4.707 4.340 -0.002 0.000 0.288 123 L C -1.568 175.425 176.870 0.205 0.000 1.033 123 L CA -1.204 53.735 54.840 0.166 0.000 0.807 123 L CB 1.122 43.250 42.059 0.114 0.000 1.209 123 L HN 0.530 nan 8.230 nan 0.000 0.423 124 P HA 0.064 nan 4.420 nan 0.000 0.272 124 P C -1.441 175.771 177.300 -0.146 0.000 1.254 124 P CA -0.263 62.728 63.100 -0.182 0.000 0.795 124 P CB 0.622 32.158 31.700 -0.272 0.000 1.022 125 D N -2.507 117.649 120.400 -0.407 0.000 2.533 125 D HA 0.382 5.020 4.640 -0.002 0.000 0.247 125 D C 1.036 176.810 176.300 -0.877 0.000 1.056 125 D CA -0.874 52.913 54.000 -0.356 0.000 1.054 125 D CB 0.676 41.361 40.800 -0.191 0.000 1.400 125 D HN -0.003 nan 8.370 nan 0.000 0.533 126 R N -0.206 119.922 120.500 -0.620 0.000 2.091 126 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 126 R C 1.589 177.647 176.300 -0.403 0.000 1.136 126 R CA 1.634 57.394 56.100 -0.568 0.000 0.959 126 R CB -0.575 29.728 30.300 0.006 0.000 0.856 126 R HN 0.549 nan 8.270 nan 0.000 0.437 127 E N -0.015 120.013 120.200 -0.288 0.000 2.106 127 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 127 E C -0.143 176.289 176.600 -0.280 0.000 0.984 127 E CA 1.026 57.291 56.400 -0.226 0.000 0.806 127 E CB -0.319 29.289 29.700 -0.155 0.000 0.750 127 E HN 0.307 nan 8.360 nan 0.000 0.458 128 T N 2.553 116.872 114.554 -0.392 0.000 2.817 128 T HA 0.147 4.495 4.350 -0.002 0.000 0.295 128 T C 0.949 175.418 174.700 -0.386 0.000 0.958 128 T CA -0.137 61.700 62.100 -0.438 0.000 1.157 128 T CB 1.061 69.475 68.868 -0.757 0.000 0.898 128 T HN 0.036 nan 8.240 nan 0.000 0.536 129 L N 1.264 122.463 121.223 -0.040 0.000 2.365 129 L HA -0.144 4.195 4.340 -0.002 0.000 0.460 129 L C 0.704 177.545 176.870 -0.049 0.000 0.704 129 L CA 1.060 55.933 54.840 0.055 0.000 3.226 129 L CB -1.492 40.554 42.059 -0.021 0.000 0.636 129 L HN 0.583 nan 8.230 nan 0.000 0.771 130 L N 3.278 124.387 121.223 -0.190 0.000 2.449 130 L HA 0.105 4.444 4.340 -0.002 0.000 0.266 130 L C 0.320 176.978 176.870 -0.354 0.000 1.321 130 L CA 1.146 55.804 54.840 -0.304 0.000 1.194 130 L CB -0.536 41.335 42.059 -0.314 0.000 1.384 130 L HN 0.395 nan 8.230 nan 0.000 0.438 131 Q N 1.581 121.098 119.800 -0.471 0.000 2.331 131 Q HA 0.413 4.752 4.340 -0.002 0.000 0.272 131 Q C -0.326 175.372 176.000 -0.504 0.000 1.062 131 Q CA -0.695 54.749 55.803 -0.598 0.000 0.806 131 Q CB 2.493 30.617 28.738 -1.024 0.000 1.312 131 Q HN 0.487 nan 8.270 nan 0.000 0.431 132 A N 0.637 123.251 122.820 -0.344 0.000 2.537 132 A HA 0.426 4.745 4.320 -0.002 0.000 0.260 132 A C 1.183 178.670 177.584 -0.162 0.000 1.082 132 A CA 1.440 53.342 52.037 -0.225 0.000 0.765 132 A CB -0.675 18.219 19.000 -0.176 0.000 1.019 132 A HN 1.065 nan 8.150 nan 0.000 0.507 133 G N 1.472 110.229 108.800 -0.071 0.000 2.391 133 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.204 133 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.204 133 G C 0.178 175.183 174.900 0.175 0.000 1.012 133 G CA 0.001 45.123 45.100 0.036 0.000 0.651 133 G HN 0.644 nan 8.290 nan 0.000 0.494 134 Y N 1.577 121.826 120.300 -0.085 0.000 2.385 134 Y HA 0.564 5.113 4.550 -0.001 0.000 0.346 134 Y C 1.168 177.027 175.900 -0.070 0.000 1.270 134 Y CA -0.567 57.485 58.100 -0.079 0.000 1.472 134 Y CB 0.402 38.807 38.460 -0.092 0.000 1.354 134 Y HN 0.098 nan 8.280 nan 0.000 0.611 135 K N 0.781 121.213 120.400 0.053 0.000 2.292 135 K HA 0.634 4.953 4.320 -0.002 0.000 0.257 135 K C 0.050 176.611 176.600 -0.066 0.000 0.940 135 K CA -0.622 55.660 56.287 -0.009 0.000 0.811 135 K CB 1.933 34.413 32.500 -0.033 0.000 1.120 135 K HN 0.841 nan 8.250 nan 0.000 0.428 136 G N 1.323 110.010 108.800 -0.189 0.000 2.597 136 G HA2 0.521 4.480 3.960 -0.002 0.000 0.317 136 G HA3 0.521 4.480 3.960 -0.002 0.000 0.317 136 G C -1.244 173.306 174.900 -0.584 0.000 1.230 136 G CA -0.618 44.134 45.100 -0.579 0.000 0.996 136 G HN 0.520 nan 8.290 nan 0.000 0.490 137 R N -0.624 119.554 120.500 -0.536 0.000 2.599 137 R HA 0.602 4.940 4.340 -0.002 0.000 0.295 137 R C -1.462 174.703 176.300 -0.224 0.000 0.963 137 R CA -0.476 55.479 56.100 -0.242 0.000 0.883 137 R CB 2.001 32.307 30.300 0.011 0.000 1.171 137 R HN 0.357 nan 8.270 nan 0.000 0.450 138 V N 2.079 121.945 119.914 -0.081 0.000 2.555 138 V HA 0.571 4.690 4.120 -0.002 0.000 0.302 138 V C -0.212 175.905 176.094 0.038 0.000 1.038 138 V CA -0.843 61.493 62.300 0.060 0.000 0.887 138 V CB 1.532 33.483 31.823 0.214 0.000 0.991 138 V HN 0.957 nan 8.190 nan 0.000 0.434 139 T N 0.325 114.891 114.554 0.021 0.000 2.886 139 T HA 0.930 5.279 4.350 -0.002 0.000 0.292 139 T C -0.192 174.427 174.700 -0.135 0.000 1.012 139 T CA -0.207 61.844 62.100 -0.081 0.000 0.982 139 T CB 1.841 70.619 68.868 -0.150 0.000 1.018 139 T HN 1.554 nan 8.240 nan 0.000 0.451 140 G N 0.631 109.298 108.800 -0.221 0.000 2.489 140 G HA2 0.437 4.395 3.960 -0.002 0.000 0.291 140 G HA3 0.437 4.395 3.960 -0.002 0.000 0.291 140 G C -0.733 174.051 174.900 -0.194 0.000 1.487 140 G CA -0.878 44.072 45.100 -0.249 0.000 0.795 140 G HN 0.662 nan 8.290 nan 0.000 0.513 141 W N 0.995 122.340 121.300 0.074 0.000 3.353 141 W HA 0.314 4.973 4.660 -0.002 0.000 0.304 141 W C 1.171 177.728 176.519 0.064 0.000 1.273 141 W CA -0.021 57.360 57.345 0.060 0.000 1.773 141 W CB 0.421 29.916 29.460 0.058 0.000 1.095 141 W HN 0.753 nan 8.180 nan 0.000 0.676 142 G N 1.378 110.327 108.800 0.248 0.000 2.653 142 G HA2 0.018 3.977 3.960 -0.002 0.000 0.265 142 G HA3 0.018 3.977 3.960 -0.002 0.000 0.265 142 G C 0.052 175.039 174.900 0.146 0.000 1.237 142 G CA -0.524 44.686 45.100 0.183 0.000 0.946 142 G HN -0.053 nan 8.290 nan 0.000 0.522 143 N N -1.486 117.288 118.700 0.123 0.000 2.181 143 N HA -0.050 4.689 4.740 -0.002 0.000 0.251 143 N C 0.964 176.533 175.510 0.099 0.000 1.234 143 N CA 0.062 53.176 53.050 0.106 0.000 0.835 143 N CB 0.499 39.046 38.487 0.100 0.000 1.082 143 N HN 0.233 nan 8.380 nan 0.000 0.460 144 L N 0.974 122.251 121.223 0.090 0.000 2.554 144 L HA 0.270 4.608 4.340 -0.002 0.000 0.225 144 L C 0.266 177.184 176.870 0.079 0.000 1.104 144 L CA 1.087 55.975 54.840 0.081 0.000 0.866 144 L CB -0.191 41.912 42.059 0.074 0.000 1.047 144 L HN 0.499 nan 8.230 nan 0.000 0.468 145 K N -0.777 119.675 120.400 0.087 0.000 2.536 145 K HA 0.263 4.582 4.320 -0.002 0.000 0.269 145 K C -0.775 175.881 176.600 0.094 0.000 0.965 145 K CA -0.772 55.569 56.287 0.089 0.000 0.860 145 K CB 2.274 34.840 32.500 0.111 0.000 1.423 145 K HN -0.201 nan 8.250 nan 0.000 0.438 146 E N 1.636 121.885 120.200 0.082 0.000 2.259 146 E HA 0.067 4.416 4.350 -0.002 0.000 0.281 146 E C -0.860 175.816 176.600 0.126 0.000 1.037 146 E CA -0.135 56.312 56.400 0.078 0.000 0.854 146 E CB 0.764 30.480 29.700 0.027 0.000 1.051 146 E HN 0.423 nan 8.360 nan 0.000 0.409 147 T N 5.918 120.550 114.554 0.131 0.000 2.609 147 T HA -0.138 4.211 4.350 -0.002 0.000 0.257 147 T C 0.258 175.115 174.700 0.262 0.000 1.032 147 T CA 0.515 62.714 62.100 0.166 0.000 1.244 147 T CB -0.162 68.781 68.868 0.125 0.000 1.003 147 T HN 0.667 nan 8.240 nan 0.000 0.507 148 W N 2.737 124.055 121.300 0.030 0.000 3.638 148 W HA 0.171 4.830 4.660 -0.002 0.000 0.226 148 W C -0.151 176.381 176.519 0.022 0.000 1.065 148 W CA -0.631 56.729 57.345 0.026 0.000 1.751 148 W CB 0.704 30.179 29.460 0.026 0.000 0.873 148 W HN 0.307 nan 8.180 nan 0.000 0.786 149 K N 1.300 121.715 120.400 0.025 0.000 2.682 149 K HA 0.380 4.698 4.320 -0.002 0.000 0.189 149 K C -0.133 176.489 176.600 0.037 0.000 1.062 149 K CA -0.122 56.183 56.287 0.030 0.000 0.997 149 K CB 0.985 33.497 32.500 0.021 0.000 1.405 149 K HN 0.035 nan 8.250 nan 0.000 0.588 150 G N 1.802 110.631 108.800 0.047 0.000 2.348 150 G HA2 0.532 4.490 3.960 -0.002 0.000 0.312 150 G HA3 0.532 4.490 3.960 -0.002 0.000 0.312 150 G C -0.921 174.017 174.900 0.063 0.000 1.126 150 G CA -0.342 44.789 45.100 0.052 0.000 0.865 150 G HN 0.297 nan 8.290 nan 0.000 0.474 151 Q N 2.008 121.847 119.800 0.065 0.000 2.386 151 Q HA 0.361 4.700 4.340 -0.002 0.000 0.274 151 Q C -3.149 172.901 176.000 0.083 0.000 1.011 151 Q CA -1.976 53.876 55.803 0.082 0.000 0.867 151 Q CB 1.494 30.282 28.738 0.083 0.000 1.409 151 Q HN 0.467 nan 8.270 nan 0.000 0.395 152 P HA -0.130 nan 4.420 nan 0.000 0.267 152 P C 0.467 177.823 177.300 0.093 0.000 1.175 152 P CA 0.719 63.886 63.100 0.111 0.000 0.763 152 P CB 0.583 32.386 31.700 0.171 0.000 0.795 153 S N 1.904 117.639 115.700 0.057 0.000 2.388 153 S HA 0.111 4.580 4.470 -0.002 0.000 0.223 153 S C 1.134 175.739 174.600 0.008 0.000 1.034 153 S CA 0.874 59.085 58.200 0.019 0.000 0.963 153 S CB -0.621 62.579 63.200 -0.001 0.000 0.827 153 S HN 0.573 nan 8.310 nan 0.000 0.481 154 V N -2.048 117.875 119.914 0.014 0.000 3.182 154 V HA 0.655 4.774 4.120 -0.002 0.000 0.308 154 V C -0.502 175.641 176.094 0.082 0.000 1.240 154 V CA -1.636 60.641 62.300 -0.038 0.000 1.063 154 V CB 1.014 32.595 31.823 -0.402 0.000 1.076 154 V HN 0.230 nan 8.190 nan 0.000 0.446 155 L N 2.725 123.986 121.223 0.064 0.000 2.700 155 L HA 0.205 4.544 4.340 -0.002 0.000 0.272 155 L C 0.320 177.107 176.870 -0.139 0.000 1.176 155 L CA 0.929 55.634 54.840 -0.224 0.000 0.961 155 L CB -0.733 41.198 42.059 -0.214 0.000 1.249 155 L HN 0.790 nan 8.230 nan 0.000 0.487 156 Q N 3.865 123.575 119.800 -0.150 0.000 2.259 156 Q HA 0.549 4.887 4.340 -0.002 0.000 0.246 156 Q C -0.837 175.115 176.000 -0.080 0.000 0.920 156 Q CA -0.371 55.393 55.803 -0.065 0.000 0.895 156 Q CB 1.989 30.719 28.738 -0.014 0.000 1.220 156 Q HN 0.514 nan 8.270 nan 0.000 0.439 157 V N 1.428 121.321 119.914 -0.036 0.000 2.841 157 V HA 0.671 4.790 4.120 -0.002 0.000 0.310 157 V C -0.677 175.422 176.094 0.008 0.000 1.090 157 V CA -0.800 61.481 62.300 -0.030 0.000 0.930 157 V CB 2.380 34.177 31.823 -0.044 0.000 1.014 157 V HN 0.510 nan 8.190 nan 0.000 0.425 158 V N 3.745 123.673 119.914 0.023 0.000 3.012 158 V HA 0.572 4.691 4.120 -0.002 0.000 0.307 158 V C -1.135 174.984 176.094 0.043 0.000 1.166 158 V CA -0.600 61.732 62.300 0.054 0.000 0.974 158 V CB 2.807 34.681 31.823 0.085 0.000 1.040 158 V HN 1.041 nan 8.190 nan 0.000 0.428 159 N N 5.080 123.818 118.700 0.063 0.000 2.400 159 N HA 0.784 5.523 4.740 -0.002 0.000 0.288 159 N C -1.400 174.151 175.510 0.068 0.000 1.024 159 N CA -0.476 52.593 53.050 0.032 0.000 0.894 159 N CB 1.766 40.283 38.487 0.051 0.000 1.173 159 N HN 0.494 nan 8.380 nan 0.000 0.487 160 L N 2.650 123.872 121.223 -0.002 0.000 2.401 160 L HA 0.623 4.962 4.340 -0.002 0.000 0.266 160 L C -2.392 174.448 176.870 -0.050 0.000 0.991 160 L CA -1.979 52.857 54.840 -0.007 0.000 0.818 160 L CB 2.723 44.849 42.059 0.111 0.000 1.321 160 L HN 0.347 nan 8.230 nan 0.000 0.413 161 P HA 0.237 nan 4.420 nan 0.000 0.281 161 P C -0.901 176.376 177.300 -0.038 0.000 1.249 161 P CA -0.428 62.597 63.100 -0.124 0.000 0.810 161 P CB 1.246 32.785 31.700 -0.267 0.000 1.008 162 I N 2.298 122.859 120.570 -0.016 0.000 2.496 162 I HA 0.114 4.283 4.170 -0.002 0.000 0.285 162 I C 1.075 177.116 176.117 -0.126 0.000 1.080 162 I CA -0.422 60.832 61.300 -0.077 0.000 1.404 162 I CB 0.976 38.884 38.000 -0.153 0.000 1.403 162 I HN 0.188 nan 8.210 nan 0.000 0.539 163 V N 4.317 124.128 119.914 -0.172 0.000 2.966 163 V HA 0.509 4.627 4.120 -0.002 0.000 0.317 163 V C 0.206 176.166 176.094 -0.224 0.000 1.070 163 V CA -0.865 61.299 62.300 -0.227 0.000 1.008 163 V CB 1.760 33.333 31.823 -0.417 0.000 1.070 163 V HN 0.813 nan 8.190 nan 0.000 0.457 164 E N 2.889 122.970 120.200 -0.199 0.000 2.290 164 E HA 0.141 4.489 4.350 -0.002 0.000 0.277 164 E C 0.840 177.350 176.600 -0.149 0.000 1.035 164 E CA -0.431 55.876 56.400 -0.155 0.000 0.873 164 E CB 1.203 30.833 29.700 -0.116 0.000 1.029 164 E HN 0.793 nan 8.360 nan 0.000 0.419 165 R N 3.060 123.495 120.500 -0.109 0.000 2.165 165 R HA -0.195 4.144 4.340 -0.002 0.000 0.254 165 R C -0.888 175.387 176.300 -0.042 0.000 1.153 165 R CA 2.414 58.476 56.100 -0.063 0.000 0.971 165 R CB -1.209 29.080 30.300 -0.019 0.000 0.878 165 R HN 0.417 nan 8.270 nan 0.000 0.449 166 P HA -0.114 nan 4.420 nan 0.000 0.217 166 P C 1.510 178.795 177.300 -0.025 0.000 1.150 166 P CA 0.793 63.882 63.100 -0.018 0.000 0.832 166 P CB -0.053 31.635 31.700 -0.019 0.000 0.787 167 V N -0.735 119.131 119.914 -0.081 0.000 2.343 167 V HA -0.274 3.844 4.120 -0.002 0.000 0.247 167 V C 2.178 178.188 176.094 -0.140 0.000 1.051 167 V CA 2.009 64.242 62.300 -0.113 0.000 1.036 167 V CB -1.091 30.615 31.823 -0.194 0.000 0.654 167 V HN 0.190 nan 8.190 nan 0.000 0.451 168 c N -0.239 118.239 118.600 -0.203 0.000 2.413 168 c HA -0.176 4.393 4.570 -0.002 0.000 0.278 168 c C 2.665 176.861 174.090 0.178 0.000 1.224 168 c CA 1.425 57.698 56.329 -0.093 0.000 1.732 168 c CB -1.163 41.255 42.510 -0.153 0.000 2.050 168 c HN 0.532 nan 8.230 nan 0.000 0.463 169 K N 0.501 120.985 120.400 0.141 0.000 2.103 169 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 169 K C 1.276 177.954 176.600 0.131 0.000 1.048 169 K CA 1.540 57.921 56.287 0.157 0.000 0.930 169 K CB -0.314 32.249 32.500 0.104 0.000 0.716 169 K HN 0.594 nan 8.250 nan 0.000 0.444 170 D N -0.432 120.031 120.400 0.104 0.000 2.355 170 D HA -0.051 4.588 4.640 -0.002 0.000 0.218 170 D C 1.703 178.081 176.300 0.130 0.000 1.004 170 D CA 0.702 54.761 54.000 0.097 0.000 0.880 170 D CB 0.318 41.161 40.800 0.071 0.000 0.911 170 D HN 0.205 nan 8.370 nan 0.000 0.528 171 S N -0.393 115.419 115.700 0.186 0.000 2.458 171 S HA 0.000 4.469 4.470 -0.002 0.000 0.223 171 S C 1.150 175.877 174.600 0.213 0.000 1.019 171 S CA 0.074 58.414 58.200 0.233 0.000 0.937 171 S CB -0.053 63.382 63.200 0.391 0.000 0.788 171 S HN 0.055 nan 8.310 nan 0.000 0.511 172 T N 1.031 115.719 114.554 0.223 0.000 2.945 172 T HA 0.578 4.927 4.350 -0.002 0.000 0.286 172 T C 0.241 175.009 174.700 0.114 0.000 1.025 172 T CA -0.972 61.240 62.100 0.187 0.000 1.039 172 T CB 1.618 70.626 68.868 0.234 0.000 1.068 172 T HN -0.065 nan 8.240 nan 0.000 0.497 173 R N 0.081 120.623 120.500 0.070 0.000 2.437 173 R HA 0.337 4.676 4.340 -0.002 0.000 0.257 173 R C 0.044 176.336 176.300 -0.014 0.000 0.927 173 R CA -0.261 55.855 56.100 0.028 0.000 1.078 173 R CB 0.128 30.436 30.300 0.014 0.000 1.161 173 R HN 0.556 nan 8.270 nan 0.000 0.529 174 I N 1.926 122.481 120.570 -0.025 0.000 2.472 174 I HA 0.159 4.327 4.170 -0.002 0.000 0.290 174 I C 0.982 177.066 176.117 -0.054 0.000 1.016 174 I CA -0.581 60.637 61.300 -0.137 0.000 1.348 174 I CB 1.055 38.824 38.000 -0.386 0.000 1.417 174 I HN -0.150 nan 8.210 nan 0.000 0.521 175 R N 5.600 126.051 120.500 -0.082 0.000 2.296 175 R HA 0.259 4.598 4.340 -0.002 0.000 0.323 175 R C -0.551 175.770 176.300 0.035 0.000 1.067 175 R CA -0.484 55.606 56.100 -0.018 0.000 0.946 175 R CB 0.267 30.542 30.300 -0.041 0.000 0.991 175 R HN 0.343 nan 8.270 nan 0.000 0.448 176 I N 2.720 123.358 120.570 0.113 0.000 3.269 176 I HA 0.171 4.340 4.170 -0.002 0.000 0.287 176 I C 0.516 176.728 176.117 0.158 0.000 1.152 176 I CA 0.568 61.995 61.300 0.213 0.000 1.263 176 I CB 1.252 39.414 38.000 0.271 0.000 1.439 176 I HN 0.674 nan 8.210 nan 0.000 0.637 177 T N 0.599 115.269 114.554 0.192 0.000 2.885 177 T HA 0.132 4.481 4.350 -0.002 0.000 0.322 177 T C 0.015 174.797 174.700 0.136 0.000 1.387 177 T CA -0.508 61.670 62.100 0.131 0.000 1.041 177 T CB 1.548 70.482 68.868 0.110 0.000 1.287 177 T HN 0.462 nan 8.240 nan 0.000 0.491 178 D N 1.054 121.504 120.400 0.083 0.000 2.228 178 D HA -0.097 4.542 4.640 -0.002 0.000 0.203 178 D C 1.371 177.713 176.300 0.070 0.000 0.988 178 D CA 1.147 55.181 54.000 0.055 0.000 0.864 178 D CB 0.075 40.875 40.800 -0.000 0.000 0.928 178 D HN 0.455 nan 8.370 nan 0.000 0.469 179 N N 0.175 118.934 118.700 0.097 0.000 2.370 179 N HA 0.019 4.758 4.740 -0.002 0.000 0.198 179 N C 0.462 176.099 175.510 0.211 0.000 1.156 179 N CA 0.097 53.225 53.050 0.130 0.000 0.839 179 N CB 0.417 38.955 38.487 0.084 0.000 0.989 179 N HN 0.345 nan 8.380 nan 0.000 0.468 180 M N -0.413 119.332 119.600 0.241 0.000 2.238 180 M HA 0.384 4.863 4.480 -0.002 0.000 0.278 180 M C -1.680 174.765 176.300 0.241 0.000 1.040 180 M CA -0.870 54.561 55.300 0.218 0.000 0.969 180 M CB 1.435 34.210 32.600 0.292 0.000 1.694 180 M HN -0.150 nan 8.290 nan 0.000 0.472 181 F N 2.580 122.560 119.950 0.050 0.000 2.535 181 F HA 0.970 5.495 4.527 -0.003 0.000 0.367 181 F C -0.503 175.033 175.800 -0.440 0.000 1.096 181 F CA -0.889 57.022 58.000 -0.149 0.000 1.088 181 F CB 0.637 39.535 39.000 -0.170 0.000 1.387 181 F HN 0.930 nan 8.300 nan 0.000 0.494 182 c N 0.831 119.295 118.600 -0.227 0.000 2.898 182 c HA 0.982 5.551 4.570 -0.002 0.000 0.304 182 c C -0.792 173.219 174.090 -0.132 0.000 1.237 182 c CA -0.195 55.809 56.329 -0.542 0.000 1.529 182 c CB 0.769 42.480 42.510 -1.330 0.000 2.021 182 c HN 1.401 nan 8.230 nan 0.000 0.474 183 A N 1.633 124.450 122.820 -0.005 0.000 2.498 183 A HA 0.794 5.112 4.320 -0.002 0.000 0.298 183 A C -1.382 176.323 177.584 0.202 0.000 1.075 183 A CA -0.510 51.576 52.037 0.082 0.000 0.714 183 A CB 0.700 19.764 19.000 0.106 0.000 1.299 183 A HN 0.943 nan 8.150 nan 0.000 0.407 184 Y N 0.690 121.075 120.300 0.142 0.000 2.357 184 Y HA 0.236 4.785 4.550 -0.002 0.000 0.340 184 Y C 1.425 177.412 175.900 0.144 0.000 1.260 184 Y CA 0.631 58.808 58.100 0.128 0.000 1.425 184 Y CB 0.885 39.383 38.460 0.062 0.000 1.326 184 Y HN 0.694 nan 8.280 nan 0.000 0.580 185 K N 0.581 121.179 120.400 0.331 0.000 2.358 185 K HA 0.164 4.483 4.320 -0.002 0.000 0.197 185 K C 0.040 176.738 176.600 0.164 0.000 1.025 185 K CA -0.214 56.253 56.287 0.299 0.000 1.104 185 K CB 0.291 32.970 32.500 0.299 0.000 0.855 185 K HN 0.472 nan 8.250 nan 0.000 0.531 186 K N 0.524 120.810 120.400 -0.190 0.000 2.238 186 K HA -0.223 4.096 4.320 -0.002 0.000 0.375 186 K C -0.256 176.196 176.600 -0.248 0.000 1.602 186 K CA 1.132 57.198 56.287 -0.369 0.000 0.888 186 K CB -0.250 31.695 32.500 -0.925 0.000 1.136 186 K HN 0.123 nan 8.250 nan 0.000 0.859 187 R N -1.734 118.608 120.500 -0.263 0.000 2.752 187 R HA 0.737 5.076 4.340 -0.002 0.000 0.277 187 R C -1.182 175.138 176.300 0.034 0.000 1.024 187 R CA 0.164 56.235 56.100 -0.047 0.000 0.866 187 R CB 1.892 32.172 30.300 -0.035 0.000 1.278 187 R HN 1.179 nan 8.270 nan 0.000 0.473 188 G N 0.844 109.702 108.800 0.096 0.000 2.326 188 G HA2 0.371 4.330 3.960 -0.002 0.000 0.413 188 G HA3 0.371 4.330 3.960 -0.002 0.000 0.413 188 G C -2.000 172.992 174.900 0.153 0.000 1.444 188 G CA -0.018 45.159 45.100 0.128 0.000 1.002 188 G HN 0.623 nan 8.290 nan 0.000 0.649 189 D N -1.326 119.162 120.400 0.146 0.000 2.890 189 D HA 0.680 5.319 4.640 -0.002 0.000 0.306 189 D C 0.133 176.527 176.300 0.158 0.000 1.280 189 D CA 0.598 54.693 54.000 0.159 0.000 0.742 189 D CB 1.252 42.121 40.800 0.116 0.000 1.266 189 D HN 1.322 nan 8.370 nan 0.000 0.433 190 A N -0.322 122.600 122.820 0.170 0.000 2.247 190 A HA 0.876 5.194 4.320 -0.002 0.000 0.313 190 A C -0.175 177.476 177.584 0.112 0.000 1.109 190 A CA -0.031 52.096 52.037 0.151 0.000 0.890 190 A CB 1.113 20.208 19.000 0.159 0.000 1.239 190 A HN 0.772 nan 8.150 nan 0.000 0.506 191 c N -1.666 116.998 118.600 0.107 0.000 3.253 191 c HA 0.409 4.978 4.570 -0.002 0.000 0.362 191 c C -1.126 173.032 174.090 0.113 0.000 1.487 191 c CA -0.673 55.717 56.329 0.102 0.000 1.179 191 c CB 0.337 42.904 42.510 0.096 0.000 1.660 191 c HN 0.917 nan 8.230 nan 0.000 0.438 192 E N 0.757 121.024 120.200 0.112 0.000 2.729 192 E HA 0.315 4.663 4.350 -0.002 0.000 0.246 192 E C 1.019 177.689 176.600 0.118 0.000 0.984 192 E CA 1.674 58.144 56.400 0.117 0.000 0.951 192 E CB 0.053 29.815 29.700 0.104 0.000 0.914 192 E HN 1.356 nan 8.360 nan 0.000 0.509 193 G N 4.346 113.219 108.800 0.122 0.000 2.278 193 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.210 193 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.210 193 G C 0.671 175.660 174.900 0.150 0.000 1.000 193 G CA 0.065 45.242 45.100 0.128 0.000 0.635 193 G HN 0.537 nan 8.290 nan 0.000 0.495 194 D N 1.394 121.879 120.400 0.143 0.000 2.317 194 D HA 0.134 4.772 4.640 -0.002 0.000 0.211 194 D C 1.463 177.846 176.300 0.138 0.000 0.966 194 D CA 0.918 55.003 54.000 0.141 0.000 0.876 194 D CB -0.015 40.862 40.800 0.128 0.000 0.927 194 D HN 0.425 nan 8.370 nan 0.000 0.519 195 S N -0.428 115.356 115.700 0.140 0.000 2.553 195 S HA 0.219 4.687 4.470 -0.002 0.000 0.293 195 S C 1.624 176.291 174.600 0.113 0.000 1.296 195 S CA 0.758 59.053 58.200 0.160 0.000 1.046 195 S CB 0.745 64.032 63.200 0.145 0.000 0.810 195 S HN 0.475 nan 8.310 nan 0.000 0.505 196 G N 1.369 110.252 108.800 0.139 0.000 2.205 196 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.261 196 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.261 196 G C 0.364 175.364 174.900 0.166 0.000 0.980 196 G CA -0.008 45.170 45.100 0.131 0.000 0.632 196 G HN 1.186 nan 8.290 nan 0.000 0.533 197 G N 0.767 109.673 108.800 0.177 0.000 2.476 197 G HA2 0.632 4.591 3.960 -0.002 0.000 0.269 197 G HA3 0.632 4.591 3.960 -0.002 0.000 0.269 197 G C -1.583 173.467 174.900 0.251 0.000 1.195 197 G CA -0.449 44.768 45.100 0.196 0.000 0.843 197 G HN 0.280 nan 8.290 nan 0.000 0.545 198 P HA 0.224 nan 4.420 nan 0.000 0.272 198 P C -1.118 176.393 177.300 0.352 0.000 1.240 198 P CA -0.264 63.007 63.100 0.286 0.000 0.791 198 P CB 0.953 32.811 31.700 0.262 0.000 0.978 199 F N 1.868 121.930 119.950 0.187 0.000 2.902 199 F HA 0.325 4.851 4.527 -0.001 0.000 0.368 199 F C -0.873 175.007 175.800 0.133 0.000 1.202 199 F CA -0.785 57.294 58.000 0.132 0.000 1.109 199 F CB 0.490 39.511 39.000 0.035 0.000 1.418 199 F HN 0.129 nan 8.300 nan 0.000 0.527 200 V N 2.808 122.734 119.914 0.021 0.000 3.211 200 V HA 0.710 4.828 4.120 -0.002 0.000 0.319 200 V C -0.384 175.764 176.094 0.091 0.000 1.096 200 V CA -0.868 61.523 62.300 0.152 0.000 1.029 200 V CB 2.046 34.034 31.823 0.275 0.000 1.137 200 V HN 0.746 nan 8.190 nan 0.000 0.453 201 M N 1.538 121.222 119.600 0.141 0.000 2.421 201 M HA 0.476 4.955 4.480 -0.002 0.000 0.287 201 M C -1.031 175.109 176.300 -0.267 0.000 1.183 201 M CA -0.472 54.801 55.300 -0.045 0.000 0.916 201 M CB 2.752 35.350 32.600 -0.003 0.000 1.701 201 M HN 0.826 nan 8.290 nan 0.000 0.470 202 K N 1.288 121.283 120.400 -0.675 0.000 2.213 202 K HA 0.458 4.776 4.320 -0.002 0.000 0.270 202 K C 0.040 176.388 176.600 -0.420 0.000 1.002 202 K CA -0.102 55.615 56.287 -0.951 0.000 0.868 202 K CB 1.814 33.397 32.500 -1.529 0.000 1.093 202 K HN 0.781 nan 8.250 nan 0.000 0.454 203 S N 3.320 118.885 115.700 -0.224 0.000 2.371 203 S HA -0.090 4.378 4.470 -0.002 0.000 0.159 203 S C 0.735 175.255 174.600 -0.133 0.000 1.281 203 S CA 1.124 59.273 58.200 -0.085 0.000 2.161 203 S CB -0.248 63.026 63.200 0.124 0.000 0.406 203 S HN 0.999 nan 8.310 nan 0.000 0.374 204 N N 1.289 119.972 118.700 -0.029 0.000 2.536 204 N HA -0.320 4.418 4.740 -0.002 0.000 0.241 204 N C -0.072 175.409 175.510 -0.048 0.000 1.254 204 N CA 1.847 54.885 53.050 -0.021 0.000 0.786 204 N CB -2.593 35.902 38.487 0.013 0.000 1.197 204 N HN 0.788 nan 8.380 nan 0.000 0.579 205 N N -0.767 117.883 118.700 -0.084 0.000 2.738 205 N HA -0.195 4.543 4.740 -0.002 0.000 0.249 205 N C -1.340 174.093 175.510 -0.128 0.000 1.047 205 N CA 1.166 54.152 53.050 -0.106 0.000 0.707 205 N CB -0.566 37.892 38.487 -0.049 0.000 0.937 205 N HN 0.623 nan 8.380 nan 0.000 0.545 206 R N -0.317 120.051 120.500 -0.221 0.000 2.628 206 R HA 0.301 4.639 4.340 -0.002 0.000 0.288 206 R C -0.721 175.261 176.300 -0.530 0.000 0.980 206 R CA -0.581 55.336 56.100 -0.306 0.000 0.891 206 R CB 0.806 30.883 30.300 -0.372 0.000 1.188 206 R HN 0.112 nan 8.270 nan 0.000 0.450 207 W N 2.146 123.230 121.300 -0.359 0.000 2.287 207 W HA 0.273 4.932 4.660 -0.002 0.000 0.313 207 W C -0.307 175.814 176.519 -0.664 0.000 1.267 207 W CA 0.176 57.288 57.345 -0.390 0.000 1.201 207 W CB 0.527 29.787 29.460 -0.333 0.000 1.196 207 W HN 0.369 nan 8.180 nan 0.000 0.536 208 Y N 1.408 121.656 120.300 -0.087 0.000 2.425 208 Y HA 0.198 4.747 4.550 -0.002 0.000 0.344 208 Y C -0.008 175.850 175.900 -0.069 0.000 0.969 208 Y CA -1.607 56.426 58.100 -0.112 0.000 1.052 208 Y CB 1.932 40.328 38.460 -0.107 0.000 1.215 208 Y HN 0.312 nan 8.280 nan 0.000 0.451 209 Q N 3.423 123.277 119.800 0.090 0.000 2.337 209 Q HA 0.226 4.564 4.340 -0.002 0.000 0.255 209 Q C -0.037 176.081 176.000 0.196 0.000 0.997 209 Q CA -0.346 55.524 55.803 0.112 0.000 0.925 209 Q CB 0.640 29.413 28.738 0.059 0.000 1.212 209 Q HN 0.723 nan 8.270 nan 0.000 0.436 210 M N 1.968 121.736 119.600 0.280 0.000 2.501 210 M HA 0.300 4.779 4.480 -0.002 0.000 0.261 210 M C 0.638 177.125 176.300 0.312 0.000 1.129 210 M CA 0.478 55.925 55.300 0.244 0.000 1.126 210 M CB 0.253 32.996 32.600 0.238 0.000 1.359 210 M HN 0.585 nan 8.290 nan 0.000 0.471 211 G N -0.196 108.837 108.800 0.389 0.000 2.649 211 G HA2 0.706 4.664 3.960 -0.002 0.000 0.290 211 G HA3 0.706 4.664 3.960 -0.002 0.000 0.290 211 G C -1.568 173.512 174.900 0.300 0.000 1.426 211 G CA -0.660 44.595 45.100 0.259 0.000 0.794 211 G HN 0.098 nan 8.290 nan 0.000 0.483 212 I N 0.292 120.994 120.570 0.221 0.000 2.569 212 I HA 0.342 4.511 4.170 -0.002 0.000 0.296 212 I C -0.011 176.208 176.117 0.169 0.000 1.028 212 I CA -1.185 60.247 61.300 0.220 0.000 1.082 212 I CB 2.367 40.465 38.000 0.163 0.000 1.264 212 I HN 0.159 nan 8.210 nan 0.000 0.429 213 V N 4.399 124.415 119.914 0.170 0.000 2.529 213 V HA 0.056 4.175 4.120 -0.002 0.000 0.292 213 V C 0.672 176.740 176.094 -0.043 0.000 1.028 213 V CA 0.620 62.902 62.300 -0.030 0.000 1.074 213 V CB 0.907 32.791 31.823 0.102 0.000 0.958 213 V HN 0.963 nan 8.190 nan 0.000 0.481 214 S N 4.069 119.627 115.700 -0.238 0.000 3.429 214 S HA 0.371 4.840 4.470 -0.002 0.000 0.237 214 S C -0.169 174.451 174.600 0.033 0.000 1.037 214 S CA -0.007 58.167 58.200 -0.043 0.000 0.806 214 S CB 0.561 63.740 63.200 -0.035 0.000 0.882 214 S HN 0.899 nan 8.310 nan 0.000 0.556 215 W N -0.080 121.131 121.300 -0.148 0.000 2.895 215 W HA 0.597 5.255 4.660 -0.003 0.000 0.377 215 W C -0.574 175.924 176.519 -0.035 0.000 1.191 215 W CA -0.422 56.856 57.345 -0.113 0.000 1.179 215 W CB 0.294 29.650 29.460 -0.174 0.000 1.469 215 W HN 0.563 nan 8.180 nan 0.000 0.577 216 G N 0.219 109.286 108.800 0.446 0.000 2.349 216 G HA2 0.428 4.387 3.960 -0.002 0.000 0.294 216 G HA3 0.428 4.387 3.960 -0.002 0.000 0.294 216 G C -2.020 173.104 174.900 0.374 0.000 1.380 216 G CA -0.865 44.400 45.100 0.276 0.000 0.811 216 G HN 0.552 nan 8.290 nan 0.000 0.519 220 c N 1.019 119.635 118.600 0.028 0.000 2.955 220 c HA 0.735 5.304 4.570 -0.002 0.000 0.229 220 c C 0.266 174.367 174.090 0.019 0.000 1.842 220 c CA -0.511 55.843 56.329 0.042 0.000 1.539 220 c CB -1.769 40.774 42.510 0.056 0.000 2.869 220 c HN 0.597 nan 8.230 nan 0.000 0.503 221 R N 0.023 120.501 120.500 -0.038 0.000 3.466 221 R HA 0.106 4.444 4.340 -0.002 0.000 0.262 221 R C -1.910 174.347 176.300 -0.072 0.000 0.997 221 R CA -0.740 55.324 56.100 -0.060 0.000 0.978 221 R CB 0.360 30.626 30.300 -0.056 0.000 1.256 221 R HN 0.205 nan 8.270 nan 0.000 0.536 222 D N 0.781 121.141 120.400 -0.067 0.000 2.515 222 D HA 0.020 4.658 4.640 -0.002 0.000 0.232 222 D C 1.169 177.420 176.300 -0.082 0.000 1.157 222 D CA 2.312 56.273 54.000 -0.065 0.000 0.871 222 D CB 0.481 41.255 40.800 -0.043 0.000 1.200 222 D HN 0.763 nan 8.370 nan 0.000 0.466 223 G N 1.566 110.301 108.800 -0.107 0.000 2.416 223 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.301 223 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.301 223 G C 0.315 175.097 174.900 -0.197 0.000 0.985 223 G CA 1.124 46.151 45.100 -0.123 0.000 0.934 223 G HN 0.454 nan 8.290 nan 0.000 0.513 224 K N -1.488 118.694 120.400 -0.363 0.000 2.443 224 K HA 0.804 5.123 4.320 -0.002 0.000 0.251 224 K C -0.595 175.689 176.600 -0.527 0.000 0.972 224 K CA -0.800 55.340 56.287 -0.245 0.000 0.833 224 K CB 1.485 33.957 32.500 -0.046 0.000 1.317 224 K HN 0.147 nan 8.250 nan 0.000 0.441 225 Y N -1.295 119.070 120.300 0.109 0.000 2.669 225 Y HA 0.686 5.234 4.550 -0.002 0.000 0.335 225 Y C 0.447 176.385 175.900 0.064 0.000 1.116 225 Y CA -1.211 56.923 58.100 0.056 0.000 1.081 225 Y CB 1.924 40.358 38.460 -0.044 0.000 1.297 225 Y HN 0.607 nan 8.280 nan 0.000 0.484 226 G N 0.064 108.964 108.800 0.167 0.000 2.454 226 G HA2 0.636 4.595 3.960 -0.002 0.000 0.329 226 G HA3 0.636 4.595 3.960 -0.002 0.000 0.329 226 G C -2.053 172.751 174.900 -0.160 0.000 1.177 226 G CA -0.527 44.609 45.100 0.060 0.000 0.951 226 G HN 0.250 nan 8.290 nan 0.000 0.485 227 F N 0.114 119.656 119.950 -0.680 0.000 2.458 227 F HA 0.570 5.096 4.527 -0.003 0.000 0.336 227 F C -0.722 174.507 175.800 -0.953 0.000 1.114 227 F CA -0.749 56.769 58.000 -0.803 0.000 0.987 227 F CB 2.060 40.261 39.000 -1.332 0.000 1.130 227 F HN 0.258 nan 8.300 nan 0.000 0.458 228 Y N 0.068 119.931 120.300 -0.728 0.000 2.485 228 Y HA 0.426 4.975 4.550 -0.003 0.000 0.345 228 Y C 0.348 175.847 175.900 -0.667 0.000 0.998 228 Y CA -1.678 55.963 58.100 -0.766 0.000 1.059 228 Y CB 1.394 39.141 38.460 -1.189 0.000 1.234 228 Y HN 0.394 nan 8.280 nan 0.000 0.461 229 T N 3.088 117.531 114.554 -0.186 0.000 2.817 229 T HA -0.045 4.304 4.350 -0.002 0.000 0.295 229 T C -0.087 174.631 174.700 0.030 0.000 0.958 229 T CA -0.054 62.035 62.100 -0.017 0.000 1.157 229 T CB -0.369 68.536 68.868 0.061 0.000 0.898 229 T HN 0.457 nan 8.240 nan 0.000 0.536 230 H N 4.573 123.697 119.070 0.089 0.000 3.191 230 H HA 0.060 4.614 4.556 -0.002 0.000 0.261 230 H C 0.992 176.445 175.328 0.209 0.000 1.013 230 H CA -0.218 56.001 56.048 0.285 0.000 1.457 230 H CB 0.211 30.136 29.762 0.272 0.000 1.535 230 H HN 0.384 nan 8.280 nan 0.000 0.518 231 V N 6.559 126.644 119.914 0.286 0.000 2.427 231 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 231 V C 2.180 178.484 176.094 0.350 0.000 1.051 231 V CA 1.518 63.983 62.300 0.274 0.000 1.048 231 V CB -0.832 31.128 31.823 0.229 0.000 0.666 231 V HN 0.596 nan 8.190 nan 0.000 0.456 232 F N 1.207 121.351 119.950 0.324 0.000 2.171 232 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 232 F C 2.491 178.423 175.800 0.220 0.000 1.090 232 F CA 1.585 59.748 58.000 0.272 0.000 1.293 232 F CB -0.387 38.779 39.000 0.277 0.000 1.013 232 F HN -0.023 nan 8.300 nan 0.000 0.486 233 R N -0.484 120.072 120.500 0.094 0.000 2.083 233 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 233 R C 1.682 177.895 176.300 -0.145 0.000 1.137 233 R CA 1.434 57.403 56.100 -0.218 0.000 0.951 233 R CB -0.512 29.663 30.300 -0.208 0.000 0.851 233 R HN 0.207 nan 8.270 nan 0.000 0.434 234 L N 0.952 122.166 121.223 -0.015 0.000 2.627 234 L HA 0.017 4.356 4.340 -0.002 0.000 0.233 234 L C 1.703 178.632 176.870 0.098 0.000 1.144 234 L CA 1.027 55.872 54.840 0.008 0.000 0.892 234 L CB -0.673 41.344 42.059 -0.071 0.000 1.039 234 L HN -0.023 nan 8.230 nan 0.000 0.442 235 K N 0.727 121.132 120.400 0.008 0.000 2.281 235 K HA -0.194 4.124 4.320 -0.002 0.000 0.203 235 K C 1.829 178.439 176.600 0.017 0.000 1.046 235 K CA 1.237 57.538 56.287 0.023 0.000 0.938 235 K CB 0.180 32.679 32.500 -0.001 0.000 0.737 235 K HN 0.106 nan 8.250 nan 0.000 0.458 236 K N -0.925 119.481 120.400 0.010 0.000 2.057 236 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 236 K C 1.651 178.316 176.600 0.110 0.000 1.050 236 K CA 1.437 57.745 56.287 0.035 0.000 0.935 236 K CB -0.689 31.831 32.500 0.033 0.000 0.715 236 K HN 0.286 nan 8.250 nan 0.000 0.439 237 W N 1.831 123.139 121.300 0.013 0.000 2.353 237 W HA -0.103 4.556 4.660 -0.001 0.000 0.319 237 W C 1.528 178.049 176.519 0.003 0.000 1.207 237 W CA 1.341 58.725 57.345 0.064 0.000 1.291 237 W CB -0.516 29.073 29.460 0.215 0.000 1.159 237 W HN -0.053 nan 8.180 nan 0.000 0.478 238 I N 1.127 121.596 120.570 -0.167 0.000 2.065 238 I HA -0.511 3.657 4.170 -0.002 0.000 0.236 238 I C 2.762 178.602 176.117 -0.461 0.000 1.028 238 I CA 2.637 63.678 61.300 -0.432 0.000 1.299 238 I CB -1.187 36.727 38.000 -0.143 0.000 1.015 238 I HN 0.234 nan 8.210 nan 0.000 0.396 239 Q N 1.038 120.680 119.800 -0.264 0.000 2.226 239 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 239 Q C 2.088 177.932 176.000 -0.259 0.000 0.975 239 Q CA 1.455 57.108 55.803 -0.251 0.000 0.866 239 Q CB -0.524 28.135 28.738 -0.131 0.000 0.915 239 Q HN 0.543 nan 8.270 nan 0.000 0.440 240 K N 1.279 121.544 120.400 -0.224 0.000 2.026 240 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 240 K C 2.004 178.446 176.600 -0.263 0.000 1.048 240 K CA 1.508 57.688 56.287 -0.177 0.000 0.929 240 K CB 0.055 32.514 32.500 -0.067 0.000 0.713 240 K HN 0.152 nan 8.250 nan 0.000 0.439 241 V N 1.513 121.163 119.914 -0.440 0.000 2.453 241 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 241 V C 2.324 178.071 176.094 -0.578 0.000 1.048 241 V CA 1.441 63.445 62.300 -0.494 0.000 1.049 241 V CB -0.255 31.048 31.823 -0.866 0.000 0.672 241 V HN 0.302 nan 8.190 nan 0.000 0.457 242 I N 1.018 121.132 120.570 -0.760 0.000 2.235 242 I HA -0.152 4.017 4.170 -0.002 0.000 0.241 242 I C 2.442 178.307 176.117 -0.421 0.000 1.085 242 I CA 1.510 62.246 61.300 -0.940 0.000 1.378 242 I CB -0.608 36.778 38.000 -1.023 0.000 1.076 242 I HN 0.484 nan 8.210 nan 0.000 0.415 243 D N 1.127 121.369 120.400 -0.264 0.000 2.286 243 D HA -0.314 4.324 4.640 -0.002 0.000 0.197 243 D C 1.846 178.130 176.300 -0.028 0.000 1.015 243 D CA 1.809 55.736 54.000 -0.121 0.000 0.871 243 D CB -0.644 40.097 40.800 -0.098 0.000 1.044 243 D HN 0.186 nan 8.370 nan 0.000 0.459 244 Q N -1.811 117.982 119.800 -0.012 0.000 2.319 244 Q HA 0.273 4.612 4.340 -0.002 0.000 0.202 244 Q C 0.846 176.941 176.000 0.158 0.000 0.896 244 Q CA -0.260 55.570 55.803 0.045 0.000 0.942 244 Q CB 0.014 28.753 28.738 0.001 0.000 1.083 244 Q HN 0.226 nan 8.270 nan 0.000 0.510 245 F N 0.052 119.999 119.950 -0.006 0.000 2.220 245 F HA 0.312 4.838 4.527 -0.002 0.000 0.266 245 F C 1.391 177.306 175.800 0.192 0.000 1.279 245 F CA 0.573 58.614 58.000 0.068 0.000 1.066 245 F CB -0.892 38.103 39.000 -0.009 0.000 0.981 245 F HN -0.033 nan 8.300 nan 0.000 0.537 246 G N 2.118 111.229 108.800 0.519 0.000 2.852 246 G HA2 0.194 4.153 3.960 -0.002 0.000 0.280 246 G HA3 0.194 4.153 3.960 -0.002 0.000 0.280 246 G C -0.039 175.210 174.900 0.582 0.000 0.731 246 G CA 0.029 45.474 45.100 0.576 0.000 2.037 246 G HN 0.229 nan 8.290 nan 0.000 0.560 247 E N 0.000 120.396 120.200 0.326 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 247 E CA 0.000 56.553 56.400 0.255 0.000 0.976 247 E CB 0.000 29.808 29.700 0.180 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440