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 1lg7_1_A DATA FIRST_RESID 58 DATA SEQUENCE QLRYEKFFFT VKMTVRSNRP FRTYSDVAAA VSHWDHMYIG MAGKRPFYKI DATA SEQUENCE LAFLGSSNLK ATPAXXXXXX QPEYHAHXEG RAYLPHRMGK TPPMLNVPEH DATA SEQUENCE FRRPFNIGLY KGTVELTMTI YDDESLEAAP MIWDHFNSSK FSDFREKALM DATA SEQUENCE FGLIVEKKAS GAWVLDSVSH 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 58 Q HA 0.000 nan 4.340 nan 0.000 0.214 58 Q C 0.000 175.953 176.000 -0.079 0.000 1.003 58 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 58 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 59 L N 2.340 123.516 121.223 -0.078 0.000 2.367 59 L HA 0.520 4.859 4.340 -0.000 0.000 0.275 59 L C -0.589 176.182 176.870 -0.166 0.000 1.129 59 L CA 0.687 55.440 54.840 -0.144 0.000 0.839 59 L CB 0.663 42.667 42.059 -0.091 0.000 1.133 59 L HN 0.332 nan 8.230 nan 0.000 0.453 60 R N 4.201 124.493 120.500 -0.347 0.000 2.855 60 R HA 0.453 4.792 4.340 -0.000 0.000 0.266 60 R C -1.734 174.412 176.300 -0.257 0.000 1.034 60 R CA -0.694 55.272 56.100 -0.224 0.000 0.944 60 R CB 1.971 32.108 30.300 -0.272 0.000 1.219 60 R HN 0.468 nan 8.270 nan 0.000 0.474 61 Y N 0.720 121.080 120.300 0.101 0.000 2.488 61 Y HA 0.207 4.757 4.550 -0.000 0.000 0.330 61 Y C -0.376 175.733 175.900 0.348 0.000 1.013 61 Y CA -0.750 57.492 58.100 0.238 0.000 1.304 61 Y CB 1.429 39.996 38.460 0.179 0.000 1.098 61 Y HN 0.204 nan 8.280 nan 0.000 0.498 62 E N 3.096 123.614 120.200 0.529 0.000 2.259 62 E HA 0.163 4.513 4.350 -0.000 0.000 0.281 62 E C -0.581 176.225 176.600 0.343 0.000 1.037 62 E CA -0.487 56.190 56.400 0.462 0.000 0.854 62 E CB 1.876 31.917 29.700 0.568 0.000 1.051 62 E HN 0.462 nan 8.360 nan 0.000 0.409 63 K N 3.526 123.967 120.400 0.068 0.000 2.185 63 K HA 0.433 4.753 4.320 -0.000 0.000 0.269 63 K C -1.060 175.421 176.600 -0.198 0.000 0.987 63 K CA -0.473 55.570 56.287 -0.406 0.000 0.865 63 K CB 0.505 32.614 32.500 -0.652 0.000 1.090 63 K HN 0.381 nan 8.250 nan 0.000 0.450 64 F N 0.929 120.692 119.950 -0.311 0.000 2.668 64 F HA 0.509 5.036 4.527 -0.000 0.000 0.309 64 F C -1.618 173.990 175.800 -0.320 0.000 1.117 64 F CA -1.454 56.392 58.000 -0.257 0.000 0.951 64 F CB 0.549 39.431 39.000 -0.196 0.000 1.323 64 F HN 0.190 nan 8.300 nan 0.000 0.451 65 F N 2.342 122.164 119.950 -0.213 0.000 2.397 65 F HA 0.702 5.228 4.527 -0.001 0.000 0.331 65 F C -0.290 175.452 175.800 -0.097 0.000 1.090 65 F CA -0.662 57.103 58.000 -0.391 0.000 1.065 65 F CB 1.630 40.095 39.000 -0.892 0.000 1.184 65 F HN 0.547 nan 8.300 nan 0.000 0.499 66 F N -0.725 119.308 119.950 0.138 0.000 2.619 66 F HA 0.827 5.354 4.527 -0.000 0.000 0.308 66 F C -1.220 174.672 175.800 0.154 0.000 1.097 66 F CA -0.998 57.110 58.000 0.180 0.000 0.953 66 F CB 1.648 40.837 39.000 0.315 0.000 1.287 66 F HN 0.261 nan 8.300 nan 0.000 0.446 67 T N 2.759 117.537 114.554 0.373 0.000 2.971 67 T HA 0.613 4.963 4.350 -0.000 0.000 0.304 67 T C -1.844 173.061 174.700 0.342 0.000 1.038 67 T CA -0.731 61.546 62.100 0.294 0.000 1.007 67 T CB 1.790 70.792 68.868 0.222 0.000 1.055 67 T HN 0.864 nan 8.240 nan 0.000 0.451 68 V N 3.915 124.033 119.914 0.340 0.000 2.569 68 V HA 0.607 4.727 4.120 -0.000 0.000 0.301 68 V C -1.496 174.714 176.094 0.193 0.000 1.044 68 V CA -0.671 61.761 62.300 0.219 0.000 0.874 68 V CB 1.646 33.564 31.823 0.158 0.000 1.002 68 V HN 0.780 nan 8.190 nan 0.000 0.424 69 K N 7.197 127.636 120.400 0.067 0.000 2.394 69 K HA 0.611 4.931 4.320 -0.000 0.000 0.260 69 K C -0.858 175.752 176.600 0.017 0.000 0.967 69 K CA -0.406 55.841 56.287 -0.067 0.000 0.855 69 K CB 2.025 34.389 32.500 -0.226 0.000 1.101 69 K HN 0.723 nan 8.250 nan 0.000 0.433 70 M N 1.932 121.557 119.600 0.042 0.000 2.395 70 M HA 0.375 4.855 4.480 -0.000 0.000 0.307 70 M C -1.420 174.888 176.300 0.014 0.000 1.091 70 M CA -0.248 55.082 55.300 0.049 0.000 0.919 70 M CB 2.243 34.876 32.600 0.055 0.000 1.662 70 M HN 0.421 nan 8.290 nan 0.000 0.440 71 T N 3.764 118.307 114.554 -0.018 0.000 2.881 71 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 71 T C -1.174 173.523 174.700 -0.006 0.000 0.990 71 T CA -0.492 61.509 62.100 -0.164 0.000 0.976 71 T CB 1.603 70.359 68.868 -0.186 0.000 0.970 71 T HN 0.469 nan 8.240 nan 0.000 0.438 72 V N 4.496 124.445 119.914 0.059 0.000 2.448 72 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 72 V C -0.101 176.181 176.094 0.313 0.000 1.025 72 V CA -0.937 61.494 62.300 0.218 0.000 0.859 72 V CB 1.765 33.712 31.823 0.207 0.000 0.988 72 V HN 0.710 nan 8.190 nan 0.000 0.431 73 R N 2.541 123.230 120.500 0.315 0.000 2.437 73 R HA 0.740 5.080 4.340 -0.000 0.000 0.310 73 R C -0.573 175.898 176.300 0.285 0.000 0.955 73 R CA -0.248 55.999 56.100 0.245 0.000 0.851 73 R CB 2.028 32.406 30.300 0.131 0.000 1.161 73 R HN 0.692 nan 8.270 nan 0.000 0.446 74 S N 0.569 116.394 115.700 0.209 0.000 2.599 74 S HA 0.172 4.642 4.470 -0.000 0.000 0.287 74 S C 0.619 175.236 174.600 0.029 0.000 1.105 74 S CA -0.905 57.368 58.200 0.122 0.000 0.899 74 S CB 1.062 64.201 63.200 -0.101 0.000 1.100 74 S HN 0.799 nan 8.310 nan 0.000 0.482 75 N N 2.379 121.079 118.700 0.001 0.000 2.331 75 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 75 N C 0.313 175.823 175.510 0.000 0.000 1.019 75 N CA 0.507 53.548 53.050 -0.015 0.000 0.881 75 N CB -0.373 38.090 38.487 -0.039 0.000 0.972 75 N HN 0.769 nan 8.380 nan 0.000 0.435 76 R N -1.219 119.296 120.500 0.024 0.000 2.707 76 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 76 R C -3.351 172.974 176.300 0.041 0.000 1.011 76 R CA -1.748 54.380 56.100 0.048 0.000 0.893 76 R CB 0.877 31.206 30.300 0.048 0.000 1.233 76 R HN -0.210 nan 8.270 nan 0.000 0.464 77 P HA 0.020 nan 4.420 nan 0.000 0.267 77 P C -0.952 176.389 177.300 0.068 0.000 1.205 77 P CA 0.145 63.304 63.100 0.099 0.000 0.765 77 P CB 0.155 31.942 31.700 0.145 0.000 0.828 78 F N 2.254 122.224 119.950 0.032 0.000 2.529 78 F HA 0.117 4.644 4.527 -0.000 0.000 0.365 78 F C 2.002 177.750 175.800 -0.087 0.000 1.102 78 F CA 0.211 57.969 58.000 -0.403 0.000 1.271 78 F CB 0.462 39.133 39.000 -0.548 0.000 1.120 78 F HN 0.291 nan 8.300 nan 0.000 0.579 79 R N 0.105 120.699 120.500 0.158 0.000 2.173 79 R HA 0.054 4.394 4.340 -0.000 0.000 0.208 79 R C 0.374 176.751 176.300 0.129 0.000 1.035 79 R CA 0.983 57.194 56.100 0.185 0.000 1.004 79 R CB 0.109 30.551 30.300 0.236 0.000 0.917 79 R HN 0.765 nan 8.270 nan 0.000 0.462 80 T N -4.596 110.004 114.554 0.075 0.000 2.883 80 T HA 0.097 4.447 4.350 -0.000 0.000 0.296 80 T C 0.192 174.886 174.700 -0.009 0.000 1.117 80 T CA -0.892 61.246 62.100 0.063 0.000 1.006 80 T CB 1.303 70.208 68.868 0.061 0.000 1.191 80 T HN 0.081 nan 8.240 nan 0.000 0.508 81 Y N 1.642 121.926 120.300 -0.027 0.000 2.274 81 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 81 Y C 2.739 178.576 175.900 -0.105 0.000 1.145 81 Y CA 2.174 60.239 58.100 -0.058 0.000 1.203 81 Y CB -0.586 37.889 38.460 0.024 0.000 0.984 81 Y HN 0.755 nan 8.280 nan 0.000 0.533 82 S N -0.139 115.427 115.700 -0.223 0.000 2.383 82 S HA -0.208 4.261 4.470 -0.000 0.000 0.229 82 S C 1.720 176.087 174.600 -0.390 0.000 1.030 82 S CA 1.869 59.905 58.200 -0.274 0.000 1.002 82 S CB -0.479 62.671 63.200 -0.083 0.000 0.829 82 S HN 0.636 nan 8.310 nan 0.000 0.467 83 D N 0.618 120.799 120.400 -0.365 0.000 2.117 83 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 83 D C 2.146 177.905 176.300 -0.901 0.000 0.982 83 D CA 1.115 54.847 54.000 -0.446 0.000 0.828 83 D CB -0.592 39.964 40.800 -0.406 0.000 0.967 83 D HN 0.326 nan 8.370 nan 0.000 0.464 84 V N 1.788 121.035 119.914 -1.111 0.000 2.295 84 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 84 V C 2.613 178.140 176.094 -0.944 0.000 1.049 84 V CA 1.898 63.383 62.300 -1.359 0.000 1.024 84 V CB -0.835 30.443 31.823 -0.908 0.000 0.648 84 V HN 0.174 nan 8.190 nan 0.000 0.447 85 A N 0.002 122.285 122.820 -0.894 0.000 1.877 85 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 85 A C 2.450 179.638 177.584 -0.660 0.000 1.186 85 A CA 2.136 53.788 52.037 -0.642 0.000 0.620 85 A CB -0.884 17.771 19.000 -0.575 0.000 0.822 85 A HN 0.585 nan 8.150 nan 0.000 0.443 86 A N -0.174 122.319 122.820 -0.545 0.000 1.908 86 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 86 A C 2.494 179.889 177.584 -0.315 0.000 1.181 86 A CA 2.377 54.195 52.037 -0.365 0.000 0.627 86 A CB -0.992 17.876 19.000 -0.221 0.000 0.818 86 A HN 1.042 nan 8.150 nan 0.000 0.445 87 A N -0.689 121.771 122.820 -0.600 0.000 1.854 87 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 87 A C 2.181 179.448 177.584 -0.528 0.000 1.192 87 A CA 1.646 53.129 52.037 -0.923 0.000 0.611 87 A CB -1.045 16.961 19.000 -1.656 0.000 0.832 87 A HN 0.453 nan 8.150 nan 0.000 0.442 88 V N 1.579 121.236 119.914 -0.429 0.000 2.469 88 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 88 V C 2.728 178.874 176.094 0.088 0.000 1.064 88 V CA 2.199 64.447 62.300 -0.086 0.000 1.066 88 V CB -1.096 30.775 31.823 0.080 0.000 0.667 88 V HN 0.785 nan 8.190 nan 0.000 0.461 89 S N -0.786 114.771 115.700 -0.239 0.000 2.595 89 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 89 S C 1.486 175.937 174.600 -0.249 0.000 0.974 89 S CA 1.082 59.112 58.200 -0.284 0.000 0.942 89 S CB -0.659 62.125 63.200 -0.693 0.000 0.766 89 S HN 0.730 nan 8.310 nan 0.000 0.536 90 H N 0.661 119.525 119.070 -0.344 0.000 2.551 90 H HA 0.129 4.685 4.556 -0.000 0.000 0.266 90 H C 1.706 176.806 175.328 -0.379 0.000 0.977 90 H CA 0.638 56.264 56.048 -0.704 0.000 1.163 90 H CB -0.337 29.146 29.762 -0.464 0.000 1.381 90 H HN 0.724 nan 8.280 nan 0.000 0.581 91 W N 1.833 123.119 121.300 -0.023 0.000 2.325 91 W HA -0.152 4.508 4.660 -0.000 0.000 0.299 91 W C -0.159 176.433 176.519 0.122 0.000 1.215 91 W CA 1.312 58.703 57.345 0.076 0.000 1.244 91 W CB -0.350 29.145 29.460 0.058 0.000 1.140 91 W HN 0.300 nan 8.180 nan 0.000 0.523 92 D N -0.278 119.338 120.400 -1.306 0.000 2.491 92 D HA 0.017 4.657 4.640 -0.000 0.000 0.228 92 D C -0.059 176.100 176.300 -0.235 0.000 1.183 92 D CA -0.253 53.113 54.000 -1.056 0.000 0.827 92 D CB -1.266 38.371 40.800 -1.939 0.000 0.989 92 D HN -0.092 nan 8.370 nan 0.000 0.494 93 H N 0.547 119.483 119.070 -0.224 0.000 2.671 93 H HA 0.224 4.780 4.556 -0.000 0.000 0.372 93 H C 0.702 176.031 175.328 0.002 0.000 1.227 93 H CA -0.581 55.402 56.048 -0.109 0.000 1.426 93 H CB 0.446 30.178 29.762 -0.051 0.000 1.480 93 H HN -0.108 nan 8.280 nan 0.000 0.611 94 M N 1.497 121.159 119.600 0.104 0.000 3.474 94 M HA -0.244 4.235 4.480 -0.000 0.000 0.175 94 M C -0.884 175.511 176.300 0.158 0.000 1.444 94 M CA 0.809 56.166 55.300 0.095 0.000 0.928 94 M CB -1.671 30.976 32.600 0.078 0.000 1.316 94 M HN 0.384 nan 8.290 nan 0.000 0.536 95 Y N 4.151 124.464 120.300 0.022 0.000 2.335 95 Y HA 0.476 5.026 4.550 -0.000 0.000 0.331 95 Y C 1.131 177.099 175.900 0.113 0.000 1.094 95 Y CA -0.304 57.834 58.100 0.063 0.000 1.253 95 Y CB 0.573 39.018 38.460 -0.025 0.000 1.203 95 Y HN 0.586 nan 8.280 nan 0.000 0.508 96 I N 2.700 123.040 120.570 -0.384 0.000 4.026 96 I HA 0.547 4.717 4.170 -0.000 0.000 0.324 96 I C 0.549 176.428 176.117 -0.396 0.000 1.474 96 I CA -0.374 60.758 61.300 -0.281 0.000 1.107 96 I CB 0.086 38.026 38.000 -0.098 0.000 1.345 96 I HN 0.666 nan 8.210 nan 0.000 0.531 97 G N 1.477 109.724 108.800 -0.922 0.000 2.563 97 G HA2 0.419 4.379 3.960 -0.000 0.000 0.283 97 G HA3 0.419 4.379 3.960 -0.000 0.000 0.283 97 G C 0.193 175.088 174.900 -0.009 0.000 1.309 97 G CA -0.751 44.178 45.100 -0.284 0.000 1.022 97 G HN 0.077 nan 8.290 nan 0.000 0.501 98 M N 1.047 120.833 119.600 0.310 0.000 2.327 98 M HA 0.067 4.547 4.480 -0.000 0.000 0.353 98 M C 1.686 178.222 176.300 0.392 0.000 1.539 98 M CA -0.350 55.119 55.300 0.280 0.000 1.039 98 M CB 0.150 32.889 32.600 0.232 0.000 1.967 98 M HN 0.636 nan 8.290 nan 0.000 0.459 99 A N 4.561 127.561 122.820 0.301 0.000 1.883 99 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 99 A C 2.059 179.758 177.584 0.192 0.000 1.186 99 A CA 2.151 54.365 52.037 0.294 0.000 0.624 99 A CB -1.112 17.997 19.000 0.181 0.000 0.822 99 A HN 0.924 nan 8.150 nan 0.000 0.444 100 G N -0.768 108.114 108.800 0.137 0.000 2.448 100 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 100 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 100 G C 1.560 176.524 174.900 0.105 0.000 1.127 100 G CA 1.024 46.183 45.100 0.099 0.000 0.766 100 G HN 0.596 nan 8.290 nan 0.000 0.552 101 K N -0.351 120.087 120.400 0.063 0.000 2.400 101 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 101 K C 2.324 178.888 176.600 -0.059 0.000 1.033 101 K CA -0.280 55.936 56.287 -0.119 0.000 1.021 101 K CB 0.124 32.333 32.500 -0.485 0.000 0.808 101 K HN 0.149 nan 8.250 nan 0.000 0.505 102 R N 1.516 122.097 120.500 0.134 0.000 2.096 102 R HA -0.139 4.201 4.340 -0.000 0.000 0.240 102 R C -0.981 175.336 176.300 0.028 0.000 1.139 102 R CA 1.681 57.830 56.100 0.083 0.000 0.952 102 R CB -0.813 29.357 30.300 -0.217 0.000 0.854 102 R HN 0.042 nan 8.270 nan 0.000 0.436 103 P HA -0.145 nan 4.420 nan 0.000 0.215 103 P C 0.681 177.791 177.300 -0.317 0.000 1.153 103 P CA 1.476 64.423 63.100 -0.255 0.000 0.853 103 P CB -0.073 31.353 31.700 -0.457 0.000 0.788 104 F N -2.676 117.116 119.950 -0.263 0.000 2.146 104 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 104 F C 2.421 178.075 175.800 -0.243 0.000 1.096 104 F CA 1.200 58.975 58.000 -0.373 0.000 1.275 104 F CB -1.555 37.072 39.000 -0.621 0.000 1.008 104 F HN -0.042 nan 8.300 nan 0.000 0.480 105 Y N 0.438 120.732 120.300 -0.009 0.000 2.224 105 Y HA -0.243 4.307 4.550 -0.000 0.000 0.289 105 Y C 2.392 178.084 175.900 -0.346 0.000 1.146 105 Y CA 0.811 58.769 58.100 -0.237 0.000 1.182 105 Y CB -0.343 37.984 38.460 -0.223 0.000 0.983 105 Y HN -0.019 nan 8.280 nan 0.000 0.524 106 K N 0.388 120.885 120.400 0.162 0.000 2.063 106 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 106 K C 1.845 178.473 176.600 0.046 0.000 1.048 106 K CA 1.731 58.170 56.287 0.253 0.000 0.928 106 K CB -0.294 32.364 32.500 0.264 0.000 0.713 106 K HN 0.342 nan 8.250 nan 0.000 0.442 107 I N 1.156 121.730 120.570 0.005 0.000 2.179 107 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 107 I C 2.246 178.383 176.117 0.032 0.000 1.088 107 I CA 1.267 62.598 61.300 0.051 0.000 1.357 107 I CB -0.301 37.658 38.000 -0.069 0.000 1.051 107 I HN 0.159 nan 8.210 nan 0.000 0.409 108 L N 0.470 121.641 121.223 -0.087 0.000 2.083 108 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 108 L C 2.852 179.620 176.870 -0.170 0.000 1.083 108 L CA 1.320 56.079 54.840 -0.134 0.000 0.752 108 L CB -0.744 41.265 42.059 -0.084 0.000 0.899 108 L HN 0.262 nan 8.230 nan 0.000 0.433 109 A N -0.177 122.469 122.820 -0.291 0.000 1.898 109 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 109 A C 2.163 179.654 177.584 -0.155 0.000 1.181 109 A CA 1.284 53.143 52.037 -0.296 0.000 0.620 109 A CB -0.713 17.936 19.000 -0.585 0.000 0.819 109 A HN 0.383 nan 8.150 nan 0.000 0.442 110 F N 0.553 120.116 119.950 -0.645 0.000 2.102 110 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 110 F C 1.840 177.548 175.800 -0.153 0.000 1.105 110 F CA 1.471 58.902 58.000 -0.949 0.000 1.239 110 F CB -0.833 37.623 39.000 -0.907 0.000 0.991 110 F HN 0.212 nan 8.300 nan 0.000 0.474 111 L N 0.846 122.007 121.223 -0.104 0.000 1.994 111 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 111 L C 2.540 179.225 176.870 -0.307 0.000 1.071 111 L CA 2.395 56.891 54.840 -0.574 0.000 0.745 111 L CB -1.659 40.069 42.059 -0.553 0.000 0.892 111 L HN 0.198 nan 8.230 nan 0.000 0.431 112 G N -1.172 107.545 108.800 -0.137 0.000 2.440 112 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 112 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 112 G C 1.654 176.565 174.900 0.020 0.000 1.154 112 G CA 1.305 46.382 45.100 -0.040 0.000 0.767 112 G HN 0.625 nan 8.290 nan 0.000 0.552 113 S N 0.495 116.245 115.700 0.085 0.000 2.399 113 S HA -0.082 4.387 4.470 -0.000 0.000 0.231 113 S C 2.350 177.107 174.600 0.261 0.000 1.022 113 S CA 1.812 60.132 58.200 0.201 0.000 0.983 113 S CB -0.423 63.020 63.200 0.406 0.000 0.803 113 S HN 0.208 nan 8.310 nan 0.000 0.480 114 S N 2.314 118.093 115.700 0.132 0.000 2.453 114 S HA 0.093 4.563 4.470 -0.000 0.000 0.231 114 S C 0.890 175.468 174.600 -0.036 0.000 1.005 114 S CA 1.021 59.208 58.200 -0.023 0.000 0.949 114 S CB -0.423 62.624 63.200 -0.255 0.000 0.774 114 S HN 0.759 nan 8.310 nan 0.000 0.510 115 N N 0.364 119.051 118.700 -0.021 0.000 2.234 115 N HA 0.312 5.051 4.740 -0.000 0.000 0.227 115 N C -0.719 174.839 175.510 0.080 0.000 1.151 115 N CA -0.082 52.970 53.050 0.003 0.000 0.865 115 N CB 0.349 38.811 38.487 -0.041 0.000 1.066 115 N HN 0.243 nan 8.380 nan 0.000 0.515 116 L N 0.950 122.244 121.223 0.119 0.000 2.453 116 L HA 0.176 4.515 4.340 -0.000 0.000 0.272 116 L C -0.005 177.020 176.870 0.258 0.000 1.182 116 L CA 0.291 55.244 54.840 0.189 0.000 0.858 116 L CB 0.479 42.633 42.059 0.159 0.000 1.120 116 L HN -0.039 nan 8.230 nan 0.000 0.474 117 K N 2.661 123.236 120.400 0.291 0.000 2.397 117 K HA 0.549 4.869 4.320 -0.000 0.000 0.253 117 K C -0.517 176.223 176.600 0.233 0.000 0.932 117 K CA -0.394 56.044 56.287 0.251 0.000 0.795 117 K CB 2.073 34.665 32.500 0.153 0.000 1.159 117 K HN 0.571 nan 8.250 nan 0.000 0.424 118 A N 1.695 124.578 122.820 0.105 0.000 2.511 118 A HA 0.227 4.546 4.320 -0.000 0.000 0.242 118 A C 0.231 177.772 177.584 -0.072 0.000 1.069 118 A CA -0.014 51.881 52.037 -0.237 0.000 0.763 118 A CB -0.464 18.366 19.000 -0.283 0.000 1.001 118 A HN 0.772 nan 8.150 nan 0.000 0.498 119 T N 1.823 116.342 114.554 -0.059 0.000 2.888 119 T HA 0.411 4.760 4.350 -0.000 0.000 0.301 119 T C -2.251 172.427 174.700 -0.037 0.000 1.001 119 T CA -1.054 61.041 62.100 -0.009 0.000 1.147 119 T CB -0.219 68.662 68.868 0.023 0.000 0.931 119 T HN 0.464 nan 8.240 nan 0.000 0.541 120 P HA 0.377 nan 4.420 nan 0.000 0.262 120 P C 0.565 177.852 177.300 -0.023 0.000 1.182 120 P CA 0.944 64.031 63.100 -0.021 0.000 0.761 120 P CB -0.235 31.455 31.700 -0.017 0.000 0.795 129 P HA -0.023 nan 4.420 nan 0.000 0.262 129 P C -0.877 176.401 177.300 -0.036 0.000 1.182 129 P CA 1.021 64.079 63.100 -0.070 0.000 0.761 129 P CB 0.711 32.387 31.700 -0.041 0.000 0.795 130 E N 1.991 122.102 120.200 -0.148 0.000 2.293 130 E HA 0.442 4.791 4.350 -0.000 0.000 0.270 130 E C -1.411 175.104 176.600 -0.142 0.000 0.879 130 E CA -0.708 55.687 56.400 -0.008 0.000 0.756 130 E CB 1.167 30.918 29.700 0.085 0.000 1.208 130 E HN 0.326 nan 8.360 nan 0.000 0.428 131 Y N 1.397 121.743 120.300 0.078 0.000 2.499 131 Y HA 0.476 5.025 4.550 -0.000 0.000 0.347 131 Y C -0.058 175.806 175.900 -0.060 0.000 0.987 131 Y CA -0.723 57.449 58.100 0.119 0.000 1.044 131 Y CB 1.826 40.379 38.460 0.155 0.000 1.245 131 Y HN 0.430 nan 8.280 nan 0.000 0.461 132 H N 0.690 119.901 119.070 0.235 0.000 2.895 132 H HA 0.883 5.439 4.556 -0.000 0.000 0.373 132 H C -1.260 174.157 175.328 0.149 0.000 1.174 132 H CA -1.157 54.988 56.048 0.161 0.000 1.144 132 H CB 2.378 32.205 29.762 0.109 0.000 1.793 132 H HN 0.762 nan 8.280 nan 0.000 0.551 133 A N 1.688 124.652 122.820 0.241 0.000 2.566 133 A HA 0.488 4.807 4.320 -0.000 0.000 0.297 133 A C -1.746 175.968 177.584 0.218 0.000 1.059 133 A CA -0.497 51.653 52.037 0.189 0.000 0.691 133 A CB 2.085 21.163 19.000 0.129 0.000 1.282 133 A HN 0.900 nan 8.150 nan 0.000 0.401 137 G N 2.146 110.284 108.800 -1.104 0.000 2.344 137 G HA2 0.300 4.260 3.960 -0.000 0.000 0.282 137 G HA3 0.300 4.260 3.960 -0.000 0.000 0.282 137 G C -1.633 172.805 174.900 -0.769 0.000 1.281 137 G CA -0.890 43.756 45.100 -0.757 0.000 0.877 137 G HN 0.447 nan 8.290 nan 0.000 0.494 138 R N -0.656 119.600 120.500 -0.408 0.000 2.750 138 R HA 0.870 5.210 4.340 -0.000 0.000 0.281 138 R C -0.387 175.731 176.300 -0.302 0.000 0.972 138 R CA -0.160 55.651 56.100 -0.482 0.000 0.912 138 R CB 2.209 32.101 30.300 -0.681 0.000 1.187 138 R HN 1.442 nan 8.270 nan 0.000 0.464 139 A N 1.410 123.869 122.820 -0.602 0.000 2.566 139 A HA 0.557 4.877 4.320 -0.000 0.000 0.290 139 A C -2.067 175.005 177.584 -0.853 0.000 1.071 139 A CA -0.702 51.000 52.037 -0.558 0.000 0.658 139 A CB 0.958 19.740 19.000 -0.363 0.000 1.285 139 A HN 0.578 nan 8.150 nan 0.000 0.427 140 Y N -0.606 119.448 120.300 -0.411 0.000 2.420 140 Y HA 0.658 5.208 4.550 -0.001 0.000 0.334 140 Y C -0.155 175.706 175.900 -0.065 0.000 1.094 140 Y CA -0.523 57.473 58.100 -0.173 0.000 1.126 140 Y CB 2.072 40.543 38.460 0.019 0.000 1.217 140 Y HN 0.636 nan 8.280 nan 0.000 0.462 141 L N 5.742 127.167 121.223 0.337 0.000 2.372 141 L HA 0.663 5.003 4.340 -0.000 0.000 0.274 141 L C -3.099 173.901 176.870 0.217 0.000 0.988 141 L CA -2.367 52.592 54.840 0.197 0.000 0.833 141 L CB 1.686 43.925 42.059 0.300 0.000 1.236 141 L HN 0.265 nan 8.230 nan 0.000 0.410 142 P HA 0.375 nan 4.420 nan 0.000 0.287 142 P C -1.488 175.861 177.300 0.081 0.000 1.281 142 P CA 0.182 63.183 63.100 -0.166 0.000 0.781 142 P CB 0.669 32.270 31.700 -0.164 0.000 0.903 143 H N 1.741 120.756 119.070 -0.092 0.000 2.990 143 H HA 0.478 5.033 4.556 -0.000 0.000 0.336 143 H C -0.931 174.375 175.328 -0.036 0.000 1.306 143 H CA -1.047 54.983 56.048 -0.029 0.000 1.118 143 H CB 1.353 31.082 29.762 -0.055 0.000 1.856 143 H HN 0.242 nan 8.280 nan 0.000 0.538 144 R N 0.974 121.478 120.500 0.007 0.000 2.834 144 R HA 0.290 4.630 4.340 -0.000 0.000 0.362 144 R C 0.212 176.572 176.300 0.100 0.000 1.147 144 R CA -0.133 55.946 56.100 -0.035 0.000 1.125 144 R CB 0.357 30.648 30.300 -0.015 0.000 1.361 144 R HN 0.503 nan 8.270 nan 0.000 0.598 145 M N 0.237 120.047 119.600 0.349 0.000 2.383 145 M HA 0.207 4.687 4.480 -0.000 0.000 0.247 145 M C 0.710 177.122 176.300 0.188 0.000 1.117 145 M CA 0.080 55.520 55.300 0.233 0.000 0.995 145 M CB 1.017 33.706 32.600 0.149 0.000 1.480 145 M HN 0.488 nan 8.290 nan 0.000 0.485 146 G N 1.795 110.697 108.800 0.171 0.000 2.685 146 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.387 146 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.387 146 G C -0.798 174.222 174.900 0.200 0.000 1.324 146 G CA -0.907 44.270 45.100 0.128 0.000 0.878 146 G HN 0.371 nan 8.290 nan 0.000 0.527 147 K N 0.141 120.626 120.400 0.140 0.000 2.412 147 K HA 0.412 4.731 4.320 -0.000 0.000 0.281 147 K C 0.157 176.855 176.600 0.164 0.000 1.027 147 K CA 0.533 56.910 56.287 0.151 0.000 0.989 147 K CB 0.031 32.591 32.500 0.101 0.000 0.935 147 K HN 0.520 nan 8.250 nan 0.000 0.475 148 T N 6.770 121.436 114.554 0.188 0.000 2.806 148 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 148 T C -2.312 172.435 174.700 0.078 0.000 0.966 148 T CA -1.296 60.892 62.100 0.146 0.000 1.060 148 T CB 1.295 70.264 68.868 0.168 0.000 0.927 148 T HN 0.523 nan 8.240 nan 0.000 0.485 149 P HA 0.161 nan 4.420 nan 0.000 0.268 149 P C -2.277 175.031 177.300 0.013 0.000 1.208 149 P CA -1.100 62.023 63.100 0.038 0.000 0.777 149 P CB -0.296 31.427 31.700 0.039 0.000 0.875 150 P HA 0.009 nan 4.420 nan 0.000 0.266 150 P C -0.771 176.527 177.300 -0.003 0.000 1.193 150 P CA 0.755 63.864 63.100 0.016 0.000 0.770 150 P CB 0.410 32.127 31.700 0.028 0.000 0.836 151 M N 2.923 122.519 119.600 -0.006 0.000 2.078 151 M HA 0.332 4.812 4.480 -0.000 0.000 0.320 151 M C 0.031 176.376 176.300 0.075 0.000 0.969 151 M CA -0.648 54.646 55.300 -0.011 0.000 0.929 151 M CB 1.276 33.804 32.600 -0.121 0.000 1.504 151 M HN 0.165 nan 8.290 nan 0.000 0.419 152 L N 1.996 123.254 121.223 0.059 0.000 2.439 152 L HA 0.328 4.668 4.340 -0.000 0.000 0.261 152 L C 0.836 177.740 176.870 0.056 0.000 1.153 152 L CA -0.406 54.457 54.840 0.038 0.000 0.808 152 L CB 0.525 42.590 42.059 0.009 0.000 1.126 152 L HN 0.727 nan 8.230 nan 0.000 0.460 153 N N 1.171 119.799 118.700 -0.121 0.000 3.050 153 N HA 0.214 4.954 4.740 -0.000 0.000 0.289 153 N C -1.432 174.040 175.510 -0.064 0.000 1.209 153 N CA -0.286 52.633 53.050 -0.217 0.000 1.154 153 N CB 0.268 38.249 38.487 -0.844 0.000 1.444 153 N HN 0.272 nan 8.380 nan 0.000 0.529 154 V N 3.593 123.538 119.914 0.050 0.000 2.409 154 V HA 0.356 4.475 4.120 -0.000 0.000 0.290 154 V C -2.138 174.008 176.094 0.088 0.000 1.017 154 V CA -1.635 60.696 62.300 0.050 0.000 0.841 154 V CB 1.438 33.290 31.823 0.049 0.000 1.003 154 V HN 0.489 nan 8.190 nan 0.000 0.426 155 P HA 0.295 nan 4.420 nan 0.000 0.268 155 P C -0.432 176.736 177.300 -0.219 0.000 1.205 155 P CA 0.038 63.121 63.100 -0.028 0.000 0.771 155 P CB 0.738 32.425 31.700 -0.021 0.000 0.858 156 E N 1.338 121.344 120.200 -0.323 0.000 2.277 156 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 156 E C -0.620 175.422 176.600 -0.930 0.000 0.901 156 E CA -0.759 55.328 56.400 -0.522 0.000 0.782 156 E CB 1.482 31.100 29.700 -0.137 0.000 1.228 156 E HN 0.570 nan 8.360 nan 0.000 0.424 157 H N 1.419 120.109 119.070 -0.632 0.000 2.538 157 H HA 0.410 4.966 4.556 -0.000 0.000 0.353 157 H C -1.024 173.780 175.328 -0.873 0.000 1.109 157 H CA -0.614 55.133 56.048 -0.501 0.000 1.192 157 H CB 0.954 30.582 29.762 -0.223 0.000 1.555 157 H HN 0.372 nan 8.280 nan 0.000 0.518 158 F N 1.864 121.934 119.950 0.199 0.000 2.553 158 F HA 0.430 4.956 4.527 -0.000 0.000 0.335 158 F C 0.164 176.097 175.800 0.222 0.000 1.148 158 F CA -0.734 57.415 58.000 0.247 0.000 0.963 158 F CB 1.443 40.712 39.000 0.450 0.000 1.217 158 F HN 0.201 nan 8.300 nan 0.000 0.441 159 R N 3.748 124.411 120.500 0.272 0.000 2.422 159 R HA 0.673 5.013 4.340 -0.000 0.000 0.307 159 R C -0.599 175.815 176.300 0.191 0.000 1.004 159 R CA -0.907 55.317 56.100 0.207 0.000 0.882 159 R CB 1.824 32.200 30.300 0.127 0.000 1.164 159 R HN 0.463 nan 8.270 nan 0.000 0.489 160 R N 2.265 122.891 120.500 0.209 0.000 2.808 160 R HA 0.528 4.867 4.340 -0.000 0.000 0.272 160 R C -2.808 173.593 176.300 0.168 0.000 0.995 160 R CA -2.155 54.054 56.100 0.182 0.000 0.917 160 R CB 2.146 32.565 30.300 0.199 0.000 1.217 160 R HN 0.384 nan 8.270 nan 0.000 0.471 161 P HA 0.474 nan 4.420 nan 0.000 0.281 161 P C -1.096 176.232 177.300 0.048 0.000 1.264 161 P CA -0.385 62.738 63.100 0.038 0.000 0.824 161 P CB 0.840 32.537 31.700 -0.006 0.000 1.092 162 F N -1.777 118.064 119.950 -0.182 0.000 2.613 162 F HA 0.637 5.163 4.527 -0.000 0.000 0.310 162 F C -1.348 174.319 175.800 -0.223 0.000 1.085 162 F CA -1.039 56.649 58.000 -0.520 0.000 0.945 162 F CB 1.771 40.200 39.000 -0.952 0.000 1.298 162 F HN 0.312 nan 8.300 nan 0.000 0.455 163 N N 3.364 122.068 118.700 0.006 0.000 2.664 163 N HA 0.386 5.126 4.740 -0.000 0.000 0.268 163 N C -0.669 174.949 175.510 0.180 0.000 1.222 163 N CA -0.518 52.563 53.050 0.051 0.000 0.805 163 N CB 1.256 39.743 38.487 0.000 0.000 1.399 163 N HN 0.880 nan 8.380 nan 0.000 0.547 164 I N 0.466 121.197 120.570 0.269 0.000 3.927 164 I HA 0.605 4.775 4.170 -0.000 0.000 0.332 164 I C 0.818 177.044 176.117 0.182 0.000 1.485 164 I CA -0.117 61.326 61.300 0.238 0.000 1.131 164 I CB 0.258 38.416 38.000 0.262 0.000 1.092 164 I HN 0.655 nan 8.210 nan 0.000 0.410 165 G N 2.115 110.984 108.800 0.116 0.000 2.222 165 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 165 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 165 G C 0.269 175.133 174.900 -0.060 0.000 1.450 165 G CA -0.050 45.070 45.100 0.034 0.000 1.361 165 G HN 0.185 nan 8.290 nan 0.000 0.474 166 L N 0.935 122.036 121.223 -0.203 0.000 2.376 166 L HA 0.288 4.627 4.340 -0.000 0.000 0.219 166 L C 0.508 177.000 176.870 -0.631 0.000 1.133 166 L CA 0.663 55.212 54.840 -0.486 0.000 0.816 166 L CB -0.258 41.353 42.059 -0.747 0.000 0.933 166 L HN 0.358 nan 8.230 nan 0.000 0.449 167 Y N 0.078 120.448 120.300 0.117 0.000 2.446 167 Y HA 0.520 5.069 4.550 -0.000 0.000 0.345 167 Y C -0.036 175.971 175.900 0.179 0.000 0.984 167 Y CA -1.228 56.977 58.100 0.174 0.000 1.058 167 Y CB 1.389 40.063 38.460 0.357 0.000 1.220 167 Y HN -0.107 nan 8.280 nan 0.000 0.455 168 K N 0.817 121.263 120.400 0.077 0.000 2.546 168 K HA 0.930 5.250 4.320 -0.000 0.000 0.264 168 K C -0.728 175.392 176.600 -0.800 0.000 0.937 168 K CA -0.788 55.232 56.287 -0.445 0.000 0.833 168 K CB 2.500 34.852 32.500 -0.246 0.000 1.378 168 K HN 0.865 nan 8.250 nan 0.000 0.432 169 G N 0.527 108.452 108.800 -1.459 0.000 2.566 169 G HA2 0.367 4.327 3.960 -0.000 0.000 0.138 169 G HA3 0.367 4.327 3.960 -0.000 0.000 0.138 169 G C -1.295 173.205 174.900 -0.667 0.000 1.133 169 G CA -0.035 44.574 45.100 -0.819 0.000 1.037 169 G HN 1.106 nan 8.290 nan 0.000 0.491 170 T N -2.303 112.226 114.554 -0.042 0.000 2.864 170 T HA 0.806 5.156 4.350 -0.000 0.000 0.299 170 T C -0.747 174.196 174.700 0.404 0.000 1.166 170 T CA -0.110 62.107 62.100 0.195 0.000 1.007 170 T CB 1.457 70.383 68.868 0.097 0.000 1.219 170 T HN 2.044 nan 8.240 nan 0.000 0.506 171 V N -1.410 118.694 119.914 0.317 0.000 2.638 171 V HA 0.837 4.957 4.120 -0.000 0.000 0.306 171 V C -1.146 175.079 176.094 0.218 0.000 1.052 171 V CA -0.926 61.522 62.300 0.247 0.000 0.885 171 V CB 1.587 33.540 31.823 0.217 0.000 0.999 171 V HN 1.072 nan 8.190 nan 0.000 0.424 172 E N 5.256 125.560 120.200 0.174 0.000 2.216 172 E HA 0.669 5.019 4.350 -0.000 0.000 0.260 172 E C -1.421 175.278 176.600 0.165 0.000 0.880 172 E CA -0.567 55.935 56.400 0.169 0.000 0.765 172 E CB 2.448 32.217 29.700 0.115 0.000 1.174 172 E HN 0.713 nan 8.360 nan 0.000 0.417 173 L N 2.386 123.747 121.223 0.230 0.000 2.356 173 L HA 0.482 4.822 4.340 -0.000 0.000 0.277 173 L C -0.380 176.623 176.870 0.222 0.000 0.996 173 L CA -0.799 54.155 54.840 0.190 0.000 0.822 173 L CB 2.018 44.167 42.059 0.150 0.000 1.256 173 L HN 0.431 nan 8.230 nan 0.000 0.413 174 T N 4.585 119.228 114.554 0.149 0.000 2.770 174 T HA 0.630 4.980 4.350 -0.000 0.000 0.297 174 T C -0.076 174.656 174.700 0.054 0.000 0.997 174 T CA -0.265 61.905 62.100 0.117 0.000 0.949 174 T CB 0.757 69.754 68.868 0.214 0.000 0.941 174 T HN 0.404 nan 8.240 nan 0.000 0.457 175 M N 2.244 121.854 119.600 0.018 0.000 2.602 175 M HA 0.554 5.033 4.480 -0.000 0.000 0.312 175 M C -0.480 175.939 176.300 0.199 0.000 1.181 175 M CA -0.791 54.567 55.300 0.097 0.000 0.910 175 M CB 2.667 35.276 32.600 0.015 0.000 1.723 175 M HN 0.375 nan 8.290 nan 0.000 0.459 176 T N 2.542 117.275 114.554 0.299 0.000 2.916 176 T HA 0.723 5.073 4.350 -0.000 0.000 0.298 176 T C -1.314 173.588 174.700 0.336 0.000 1.031 176 T CA -0.592 61.708 62.100 0.334 0.000 0.993 176 T CB 1.844 70.889 68.868 0.294 0.000 1.045 176 T HN 0.684 nan 8.240 nan 0.000 0.454 177 I N 4.083 124.822 120.570 0.282 0.000 2.610 177 I HA 0.631 4.801 4.170 -0.000 0.000 0.289 177 I C -2.001 174.178 176.117 0.104 0.000 1.163 177 I CA -1.009 60.342 61.300 0.084 0.000 1.044 177 I CB 1.311 39.199 38.000 -0.186 0.000 1.251 177 I HN 0.838 nan 8.210 nan 0.000 0.424 178 Y N 4.360 124.724 120.300 0.108 0.000 2.544 178 Y HA 0.559 5.108 4.550 -0.001 0.000 0.342 178 Y C -0.964 175.042 175.900 0.178 0.000 1.062 178 Y CA -1.395 56.748 58.100 0.072 0.000 1.023 178 Y CB 0.486 38.980 38.460 0.057 0.000 1.308 178 Y HN 0.381 nan 8.280 nan 0.000 0.457 179 D N 2.223 122.778 120.400 0.257 0.000 2.571 179 D HA 0.005 4.645 4.640 -0.000 0.000 0.231 179 D C -0.846 175.647 176.300 0.322 0.000 1.133 179 D CA 1.116 55.240 54.000 0.206 0.000 0.862 179 D CB 0.793 41.680 40.800 0.145 0.000 1.179 179 D HN 0.697 nan 8.370 nan 0.000 0.474 180 D N 0.840 121.329 120.400 0.149 0.000 2.425 180 D HA 0.151 4.791 4.640 -0.000 0.000 0.240 180 D C -0.091 176.211 176.300 0.003 0.000 1.080 180 D CA -0.477 53.572 54.000 0.081 0.000 0.836 180 D CB 0.823 41.308 40.800 -0.525 0.000 1.125 180 D HN 0.235 nan 8.370 nan 0.000 0.525 181 E N 1.220 121.480 120.200 0.099 0.000 2.498 181 E HA 0.007 4.357 4.350 -0.000 0.000 0.203 181 E C 1.569 178.190 176.600 0.034 0.000 1.013 181 E CA 0.084 56.517 56.400 0.055 0.000 0.927 181 E CB 0.379 30.130 29.700 0.084 0.000 1.012 181 E HN 0.522 nan 8.360 nan 0.000 0.482 182 S N 1.941 117.658 115.700 0.027 0.000 2.461 182 S HA -0.247 4.222 4.470 -0.000 0.000 0.249 182 S C 1.760 176.356 174.600 -0.006 0.000 1.012 182 S CA 1.277 59.486 58.200 0.016 0.000 0.982 182 S CB -0.847 62.338 63.200 -0.024 0.000 0.764 182 S HN 0.492 nan 8.310 nan 0.000 0.506 183 L N -1.702 119.510 121.223 -0.019 0.000 4.436 183 L HA -0.232 4.107 4.340 -0.000 0.000 0.436 183 L C -0.078 176.804 176.870 0.019 0.000 1.128 183 L CA 1.858 56.707 54.840 0.016 0.000 0.973 183 L CB -2.870 39.205 42.059 0.026 0.000 1.899 183 L HN 0.597 nan 8.230 nan 0.000 1.002 184 E N 0.837 121.032 120.200 -0.010 0.000 2.242 184 E HA 0.690 5.039 4.350 -0.000 0.000 0.275 184 E C 0.698 177.301 176.600 0.006 0.000 1.002 184 E CA -0.395 56.002 56.400 -0.005 0.000 0.841 184 E CB 1.378 31.067 29.700 -0.018 0.000 1.109 184 E HN 0.531 nan 8.360 nan 0.000 0.394 185 A N 2.406 125.238 122.820 0.018 0.000 2.600 185 A HA 0.255 4.575 4.320 -0.000 0.000 0.253 185 A C -0.208 177.396 177.584 0.035 0.000 0.997 185 A CA 1.189 53.249 52.037 0.038 0.000 0.820 185 A CB -0.462 18.541 19.000 0.006 0.000 0.888 185 A HN 0.558 nan 8.150 nan 0.000 0.508 186 A N 5.461 128.363 122.820 0.136 0.000 2.398 186 A HA 0.805 5.125 4.320 -0.000 0.000 0.301 186 A C -2.350 175.321 177.584 0.144 0.000 1.041 186 A CA -1.550 50.518 52.037 0.052 0.000 0.711 186 A CB 1.148 20.040 19.000 -0.180 0.000 1.240 186 A HN 0.729 nan 8.150 nan 0.000 0.420 187 P HA 0.237 nan 4.420 nan 0.000 0.272 187 P C -0.281 177.004 177.300 -0.025 0.000 1.240 187 P CA -0.259 62.841 63.100 0.001 0.000 0.791 187 P CB 0.541 32.228 31.700 -0.021 0.000 0.978 188 M N 2.295 121.876 119.600 -0.031 0.000 2.188 188 M HA 0.053 4.532 4.480 -0.000 0.000 0.354 188 M C 1.425 177.606 176.300 -0.199 0.000 1.342 188 M CA -0.233 55.049 55.300 -0.029 0.000 1.117 188 M CB 0.085 32.732 32.600 0.079 0.000 1.670 188 M HN 0.278 nan 8.290 nan 0.000 0.466 189 I N 4.757 125.138 120.570 -0.316 0.000 2.185 189 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 189 I C 1.016 177.035 176.117 -0.163 0.000 1.088 189 I CA 2.169 63.227 61.300 -0.403 0.000 1.347 189 I CB -0.253 37.492 38.000 -0.426 0.000 1.041 189 I HN 0.863 nan 8.210 nan 0.000 0.415 190 W N 0.550 121.891 121.300 0.068 0.000 2.350 190 W HA -0.221 4.438 4.660 -0.000 0.000 0.289 190 W C 2.133 178.698 176.519 0.077 0.000 1.215 190 W CA 0.519 57.900 57.345 0.060 0.000 1.236 190 W CB -0.620 28.849 29.460 0.016 0.000 1.130 190 W HN 0.132 nan 8.180 nan 0.000 0.541 191 D N -1.177 119.339 120.400 0.192 0.000 2.309 191 D HA -0.146 4.493 4.640 -0.000 0.000 0.212 191 D C 1.242 177.642 176.300 0.165 0.000 0.968 191 D CA 1.267 55.335 54.000 0.114 0.000 0.882 191 D CB -0.585 40.239 40.800 0.040 0.000 0.918 191 D HN 0.475 nan 8.370 nan 0.000 0.503 192 H N -1.538 117.597 119.070 0.109 0.000 2.551 192 H HA 0.070 4.626 4.556 -0.000 0.000 0.266 192 H C -0.037 175.176 175.328 -0.191 0.000 0.977 192 H CA -0.317 55.695 56.048 -0.060 0.000 1.163 192 H CB 0.196 29.868 29.762 -0.149 0.000 1.381 192 H HN -0.003 nan 8.280 nan 0.000 0.581 193 F N 1.111 121.067 119.950 0.010 0.000 2.361 193 F HA 0.095 4.622 4.527 -0.000 0.000 0.364 193 F C 1.219 176.937 175.800 -0.136 0.000 1.120 193 F CA -0.787 57.151 58.000 -0.103 0.000 1.102 193 F CB 0.909 39.813 39.000 -0.159 0.000 1.183 193 F HN 0.023 nan 8.300 nan 0.000 0.476 194 N N 1.412 120.132 118.700 0.032 0.000 2.223 194 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 194 N C 1.863 177.374 175.510 0.002 0.000 1.016 194 N CA 1.692 54.743 53.050 0.002 0.000 0.863 194 N CB 0.133 38.620 38.487 0.000 0.000 0.983 194 N HN 0.465 nan 8.380 nan 0.000 0.429 195 S N -1.147 114.595 115.700 0.070 0.000 2.515 195 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 195 S C 1.760 176.366 174.600 0.009 0.000 0.987 195 S CA 0.715 59.015 58.200 0.168 0.000 0.936 195 S CB -0.762 62.611 63.200 0.290 0.000 0.766 195 S HN 0.438 nan 8.310 nan 0.000 0.528 196 S N 2.458 117.885 115.700 -0.455 0.000 2.507 196 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 196 S C 1.582 176.067 174.600 -0.191 0.000 0.988 196 S CA 0.565 58.164 58.200 -1.002 0.000 0.944 196 S CB -0.670 61.892 63.200 -1.064 0.000 0.762 196 S HN 0.876 nan 8.310 nan 0.000 0.526 197 K N -0.046 120.218 120.400 -0.227 0.000 2.487 197 K HA 0.217 4.537 4.320 -0.000 0.000 0.192 197 K C -0.434 175.898 176.600 -0.447 0.000 1.027 197 K CA -0.000 56.081 56.287 -0.343 0.000 1.054 197 K CB -0.268 31.923 32.500 -0.515 0.000 0.824 197 K HN 0.432 nan 8.250 nan 0.000 0.510 198 F N -0.100 119.943 119.950 0.155 0.000 2.546 198 F HA 0.194 4.720 4.527 -0.000 0.000 0.320 198 F C 1.599 177.591 175.800 0.320 0.000 1.076 198 F CA -1.227 56.880 58.000 0.179 0.000 0.928 198 F CB 2.040 41.123 39.000 0.137 0.000 1.189 198 F HN -0.152 nan 8.300 nan 0.000 0.465 199 S N 0.539 116.525 115.700 0.477 0.000 2.400 199 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 199 S C 1.489 176.327 174.600 0.397 0.000 1.025 199 S CA 2.004 60.463 58.200 0.432 0.000 0.993 199 S CB -0.436 62.911 63.200 0.245 0.000 0.808 199 S HN 0.760 nan 8.310 nan 0.000 0.478 200 D N 0.060 120.643 120.400 0.304 0.000 2.378 200 D HA -0.064 4.575 4.640 -0.000 0.000 0.227 200 D C 1.270 177.669 176.300 0.166 0.000 1.012 200 D CA 0.035 54.148 54.000 0.188 0.000 0.905 200 D CB -0.892 39.981 40.800 0.123 0.000 0.895 200 D HN 0.493 nan 8.370 nan 0.000 0.532 201 F N 1.474 121.438 119.950 0.024 0.000 2.333 201 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 201 F C 2.185 177.765 175.800 -0.366 0.000 1.083 201 F CA 0.738 58.618 58.000 -0.200 0.000 1.395 201 F CB -0.068 38.633 39.000 -0.498 0.000 1.056 201 F HN -0.116 nan 8.300 nan 0.000 0.529 202 R N 0.466 120.804 120.500 -0.270 0.000 2.073 202 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 202 R C 2.380 178.532 176.300 -0.247 0.000 1.134 202 R CA 1.960 57.891 56.100 -0.280 0.000 0.952 202 R CB -0.515 29.791 30.300 0.010 0.000 0.850 202 R HN 0.463 nan 8.270 nan 0.000 0.433 203 E N 0.432 120.551 120.200 -0.134 0.000 2.077 203 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 203 E C 1.707 178.207 176.600 -0.167 0.000 0.989 203 E CA 1.355 57.688 56.400 -0.111 0.000 0.800 203 E CB 0.161 29.838 29.700 -0.038 0.000 0.746 203 E HN 0.301 nan 8.360 nan 0.000 0.452 204 K N 0.166 120.460 120.400 -0.176 0.000 2.057 204 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 204 K C 2.199 178.462 176.600 -0.561 0.000 1.049 204 K CA 1.109 57.295 56.287 -0.169 0.000 0.931 204 K CB -0.167 32.396 32.500 0.105 0.000 0.714 204 K HN 0.108 nan 8.250 nan 0.000 0.440 205 A N 1.370 123.699 122.820 -0.819 0.000 1.933 205 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 205 A C 2.044 179.356 177.584 -0.454 0.000 1.175 205 A CA 1.154 52.635 52.037 -0.925 0.000 0.628 205 A CB -0.451 18.064 19.000 -0.808 0.000 0.814 205 A HN 0.216 nan 8.150 nan 0.000 0.444 206 L N -0.631 120.398 121.223 -0.322 0.000 2.275 206 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 206 L C 2.226 178.987 176.870 -0.182 0.000 1.119 206 L CA 1.454 56.178 54.840 -0.194 0.000 0.790 206 L CB -0.582 41.385 42.059 -0.153 0.000 0.919 206 L HN 0.432 nan 8.230 nan 0.000 0.443 207 M N -2.232 117.232 119.600 -0.227 0.000 2.374 207 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 207 M C 0.861 176.898 176.300 -0.437 0.000 1.067 207 M CA 1.385 56.498 55.300 -0.310 0.000 1.103 207 M CB -0.129 32.263 32.600 -0.347 0.000 1.402 207 M HN 0.145 nan 8.290 nan 0.000 0.444 208 F N -0.469 119.303 119.950 -0.297 0.000 2.664 208 F HA 0.349 4.876 4.527 -0.000 0.000 0.303 208 F C 1.512 177.268 175.800 -0.073 0.000 1.092 208 F CA 0.187 58.090 58.000 -0.162 0.000 1.305 208 F CB 0.176 39.062 39.000 -0.189 0.000 1.054 208 F HN 0.266 nan 8.300 nan 0.000 0.565 209 G N 1.127 109.938 108.800 0.019 0.000 2.137 209 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 209 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 209 G C -0.177 174.750 174.900 0.045 0.000 1.002 209 G CA -0.284 44.863 45.100 0.079 0.000 0.702 209 G HN 0.267 nan 8.290 nan 0.000 0.515 210 L N 0.362 121.570 121.223 -0.025 0.000 2.307 210 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 210 L C 0.541 177.354 176.870 -0.094 0.000 1.023 210 L CA -1.026 53.780 54.840 -0.057 0.000 0.810 210 L CB 1.706 43.723 42.059 -0.071 0.000 1.231 210 L HN 0.049 nan 8.230 nan 0.000 0.423 211 I N 4.761 125.297 120.570 -0.057 0.000 2.337 211 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 211 I C -0.078 176.023 176.117 -0.027 0.000 1.041 211 I CA -0.677 60.594 61.300 -0.049 0.000 1.199 211 I CB 1.176 39.164 38.000 -0.021 0.000 1.370 211 I HN 0.311 nan 8.210 nan 0.000 0.470 212 V N 2.780 122.652 119.914 -0.070 0.000 2.732 212 V HA 0.720 4.839 4.120 -0.000 0.000 0.310 212 V C -0.468 175.737 176.094 0.184 0.000 1.053 212 V CA -0.449 61.842 62.300 -0.014 0.000 0.957 212 V CB 1.894 33.527 31.823 -0.317 0.000 1.018 212 V HN 0.737 nan 8.190 nan 0.000 0.452 213 E N 1.950 122.340 120.200 0.317 0.000 2.390 213 E HA 0.469 4.819 4.350 -0.000 0.000 0.277 213 E C -1.697 174.962 176.600 0.098 0.000 0.939 213 E CA -1.074 55.488 56.400 0.270 0.000 0.769 213 E CB 2.600 32.359 29.700 0.099 0.000 1.251 213 E HN 0.868 nan 8.360 nan 0.000 0.450 214 K N 2.167 122.398 120.400 -0.282 0.000 2.292 214 K HA 0.343 4.663 4.320 -0.000 0.000 0.270 214 K C -0.049 176.385 176.600 -0.276 0.000 1.062 214 K CA -0.832 55.138 56.287 -0.528 0.000 0.916 214 K CB 1.216 33.060 32.500 -1.092 0.000 1.166 214 K HN 0.453 nan 8.250 nan 0.000 0.458 215 K N 1.831 122.129 120.400 -0.170 0.000 2.706 215 K HA 0.270 4.589 4.320 -0.000 0.000 0.290 215 K C 0.099 176.630 176.600 -0.114 0.000 1.063 215 K CA -0.561 55.664 56.287 -0.105 0.000 0.967 215 K CB 0.018 32.485 32.500 -0.056 0.000 1.157 215 K HN 0.517 nan 8.250 nan 0.000 0.476 216 A N 0.098 122.874 122.820 -0.073 0.000 2.477 216 A HA 0.227 4.547 4.320 -0.000 0.000 0.246 216 A C 0.470 178.012 177.584 -0.070 0.000 1.078 216 A CA 0.568 52.565 52.037 -0.067 0.000 0.770 216 A CB -0.311 18.664 19.000 -0.042 0.000 1.011 216 A HN 0.908 nan 8.150 nan 0.000 0.494 217 S N 1.115 116.768 115.700 -0.079 0.000 3.858 217 S HA 0.038 4.508 4.470 -0.000 0.000 0.356 217 S C 1.437 175.973 174.600 -0.106 0.000 1.013 217 S CA 1.178 59.332 58.200 -0.077 0.000 1.083 217 S CB -1.647 61.523 63.200 -0.050 0.000 0.883 217 S HN 3.131 nan 8.310 nan 0.000 0.475 218 G N 1.261 109.964 108.800 -0.161 0.000 2.596 218 G HA2 0.203 4.163 3.960 -0.000 0.000 0.295 218 G HA3 0.203 4.163 3.960 -0.000 0.000 0.295 218 G C 0.235 174.982 174.900 -0.254 0.000 1.240 218 G CA 1.110 46.060 45.100 -0.250 0.000 0.985 218 G HN 2.512 nan 8.290 nan 0.000 0.555 219 A N -2.660 120.014 122.820 -0.243 0.000 2.202 219 A HA 0.054 4.374 4.320 -0.000 0.000 0.597 219 A C 0.135 177.613 177.584 -0.177 0.000 0.318 219 A CA 1.510 53.483 52.037 -0.105 0.000 0.265 219 A CB -1.461 17.554 19.000 0.025 0.000 3.467 219 A HN 1.989 nan 8.150 nan 0.000 0.477 220 W N 1.412 122.615 121.300 -0.162 0.000 2.202 220 W HA 0.505 5.165 4.660 -0.001 0.000 0.332 220 W C 0.294 176.789 176.519 -0.040 0.000 1.263 220 W CA -0.136 56.981 57.345 -0.381 0.000 1.223 220 W CB 1.293 30.059 29.460 -1.156 0.000 1.128 220 W HN 0.694 nan 8.180 nan 0.000 0.573 221 V N 4.663 124.736 119.914 0.265 0.000 2.531 221 V HA 0.199 4.319 4.120 -0.000 0.000 0.301 221 V C -0.659 175.608 176.094 0.289 0.000 1.034 221 V CA -1.203 61.274 62.300 0.294 0.000 0.865 221 V CB 1.539 33.429 31.823 0.111 0.000 0.995 221 V HN 0.300 nan 8.190 nan 0.000 0.424 222 L N 4.200 125.655 121.223 0.387 0.000 2.454 222 L HA 0.261 4.601 4.340 -0.000 0.000 0.284 222 L C 1.321 178.285 176.870 0.156 0.000 1.139 222 L CA 0.717 55.725 54.840 0.280 0.000 0.911 222 L CB -0.060 42.154 42.059 0.258 0.000 1.262 222 L HN 0.806 nan 8.230 nan 0.000 0.453 223 D N 1.899 122.359 120.400 0.099 0.000 2.117 223 D HA -0.080 4.559 4.640 -0.000 0.000 0.198 223 D C 0.179 176.504 176.300 0.043 0.000 0.982 223 D CA 1.366 55.403 54.000 0.061 0.000 0.828 223 D CB 0.589 41.414 40.800 0.042 0.000 0.967 223 D HN 0.671 nan 8.370 nan 0.000 0.464 224 S N -1.823 113.888 115.700 0.018 0.000 2.688 224 S HA 0.273 4.743 4.470 -0.000 0.000 0.266 224 S C -1.070 173.503 174.600 -0.046 0.000 1.061 224 S CA -0.991 57.199 58.200 -0.017 0.000 0.844 224 S CB 1.376 64.569 63.200 -0.012 0.000 1.103 224 S HN -0.120 nan 8.310 nan 0.000 0.471 225 V N 2.628 122.491 119.914 -0.084 0.000 2.567 225 V HA 0.442 4.562 4.120 -0.000 0.000 0.289 225 V C 1.821 177.871 176.094 -0.074 0.000 1.049 225 V CA 0.244 62.476 62.300 -0.114 0.000 0.969 225 V CB 1.459 33.139 31.823 -0.239 0.000 0.995 225 V HN 1.220 nan 8.190 nan 0.000 0.471 226 S N 2.504 118.205 115.700 0.003 0.000 2.474 226 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 226 S C 0.617 175.278 174.600 0.102 0.000 0.997 226 S CA 0.770 59.002 58.200 0.053 0.000 0.949 226 S CB -0.432 62.806 63.200 0.064 0.000 0.766 226 S HN 0.971 nan 8.310 nan 0.000 0.517 227 H N 0.000 119.031 119.070 -0.065 0.000 2.539 227 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 227 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 227 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496