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 2zeb_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.127 176.117 0.017 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 2 V N 5.179 125.102 119.914 0.015 0.000 2.509 2 V HA 0.845 4.965 4.120 0.000 0.000 0.284 2 V C 1.021 177.119 176.094 0.007 0.000 1.047 2 V CA 0.904 63.212 62.300 0.014 0.000 0.952 2 V CB 0.917 32.746 31.823 0.010 0.000 0.988 2 V HN 1.153 nan 8.190 nan 0.000 0.469 3 G N 3.635 112.442 108.800 0.011 0.000 2.562 3 G HA2 0.298 4.258 3.960 0.000 0.000 0.250 3 G HA3 0.298 4.258 3.960 0.000 0.000 0.250 3 G C 0.645 175.556 174.900 0.020 0.000 1.269 3 G CA -0.227 44.878 45.100 0.009 0.000 0.919 3 G HN 2.365 nan 8.290 nan 0.000 0.574 4 G N -1.105 107.710 108.800 0.024 0.000 2.552 4 G HA2 0.399 4.359 3.960 0.000 0.000 0.265 4 G HA3 0.399 4.359 3.960 0.000 0.000 0.265 4 G C 0.034 174.976 174.900 0.070 0.000 1.234 4 G CA 1.979 47.114 45.100 0.058 0.000 0.944 4 G HN 3.038 nan 8.290 nan 0.000 0.568 5 Q N -1.055 118.795 119.800 0.083 0.000 2.959 5 Q HA 0.447 4.787 4.340 0.000 0.000 0.288 5 Q C -0.708 175.331 176.000 0.065 0.000 0.911 5 Q CA -0.013 55.836 55.803 0.076 0.000 0.800 5 Q CB 0.628 29.424 28.738 0.097 0.000 1.645 5 Q HN 1.073 nan 8.270 nan 0.000 0.454 6 E N 0.866 121.092 120.200 0.043 0.000 2.414 6 E HA 0.404 4.754 4.350 0.000 0.000 0.263 6 E C -0.709 175.901 176.600 0.016 0.000 1.000 6 E CA 0.427 56.837 56.400 0.017 0.000 0.914 6 E CB 0.769 30.479 29.700 0.016 0.000 0.948 6 E HN 0.591 nan 8.360 nan 0.000 0.444 7 A N 5.605 128.422 122.820 -0.005 0.000 2.354 7 A HA 0.400 4.720 4.320 0.000 0.000 0.269 7 A C -2.276 175.258 177.584 -0.084 0.000 1.109 7 A CA -1.474 50.568 52.037 0.008 0.000 0.800 7 A CB 0.285 19.352 19.000 0.111 0.000 1.045 7 A HN 0.561 nan 8.150 nan 0.000 0.489 8 P HA 0.106 nan 4.420 nan 0.000 0.269 8 P C 0.530 177.712 177.300 -0.196 0.000 1.217 8 P CA -0.168 62.828 63.100 -0.173 0.000 0.783 8 P CB 0.448 32.009 31.700 -0.232 0.000 0.898 9 R N 0.767 121.183 120.500 -0.139 0.000 2.148 9 R HA -0.061 4.279 4.340 0.000 0.000 0.227 9 R C 1.666 177.910 176.300 -0.093 0.000 1.103 9 R CA 1.719 57.766 56.100 -0.089 0.000 0.983 9 R CB -0.591 29.671 30.300 -0.064 0.000 0.874 9 R HN 0.566 nan 8.270 nan 0.000 0.451 10 S N 0.147 115.741 115.700 -0.178 0.000 2.593 10 S HA 0.117 4.587 4.470 0.000 0.000 0.217 10 S C 0.493 174.834 174.600 -0.433 0.000 0.966 10 S CA -0.029 58.046 58.200 -0.209 0.000 0.914 10 S CB 0.220 63.317 63.200 -0.172 0.000 0.776 10 S HN -0.011 nan 8.310 nan 0.000 0.523 11 K N 1.063 121.082 120.400 -0.634 0.000 2.118 11 K HA 0.212 4.532 4.320 0.000 0.000 0.267 11 K C -0.580 175.323 176.600 -1.163 0.000 0.991 11 K CA -0.605 54.951 56.287 -1.218 0.000 0.916 11 K CB 0.377 31.819 32.500 -1.762 0.000 1.041 11 K HN 0.552 nan 8.250 nan 0.000 0.455 12 W N 0.863 121.534 121.300 -1.048 0.000 5.324 12 W HA -0.112 4.548 4.660 0.000 0.000 0.404 12 W C -1.556 174.101 176.519 -1.438 0.000 1.566 12 W CA -0.596 55.813 57.345 -1.560 0.000 0.927 12 W CB -1.832 27.043 29.460 -0.976 0.000 2.757 12 W HN 0.533 nan 8.180 nan 0.000 1.382 13 P HA -0.153 nan 4.420 nan 0.000 0.234 13 P C 1.127 178.118 177.300 -0.516 0.000 1.167 13 P CA 1.936 64.554 63.100 -0.803 0.000 0.763 13 P CB -0.245 30.945 31.700 -0.850 0.000 0.835 14 W N -0.443 120.746 121.300 -0.186 0.000 3.197 14 W HA 0.348 5.008 4.660 0.000 0.000 0.274 14 W C 0.605 177.103 176.519 -0.034 0.000 1.297 14 W CA -0.560 56.735 57.345 -0.083 0.000 1.662 14 W CB -1.457 27.987 29.460 -0.026 0.000 1.106 14 W HN -0.150 nan 8.180 nan 0.000 0.663 15 Q N 3.032 122.794 119.800 -0.064 0.000 2.289 15 Q HA 0.309 4.649 4.340 0.000 0.000 0.273 15 Q C -0.212 175.868 176.000 0.133 0.000 1.029 15 Q CA -0.136 55.695 55.803 0.048 0.000 0.896 15 Q CB 1.062 29.712 28.738 -0.147 0.000 1.182 15 Q HN 0.263 nan 8.270 nan 0.000 0.385 16 V N 1.077 121.109 119.914 0.196 0.000 3.046 16 V HA 0.860 4.980 4.120 0.000 0.000 0.316 16 V C -0.733 175.533 176.094 0.286 0.000 1.104 16 V CA -0.599 61.823 62.300 0.203 0.000 1.006 16 V CB 2.070 33.952 31.823 0.098 0.000 1.058 16 V HN 0.751 nan 8.190 nan 0.000 0.440 17 S N 2.513 118.295 115.700 0.137 0.000 2.472 17 S HA 0.736 5.206 4.470 0.000 0.000 0.303 17 S C -0.753 173.753 174.600 -0.157 0.000 1.099 17 S CA -0.767 57.450 58.200 0.029 0.000 1.077 17 S CB 0.808 63.850 63.200 -0.264 0.000 1.031 17 S HN 0.813 nan 8.310 nan 0.000 0.487 18 L N 4.841 125.821 121.223 -0.405 0.000 2.307 18 L HA 0.653 4.993 4.340 0.000 0.000 0.282 18 L C 0.153 176.716 176.870 -0.512 0.000 1.051 18 L CA -0.928 53.595 54.840 -0.528 0.000 0.804 18 L CB 1.022 42.555 42.059 -0.877 0.000 1.197 18 L HN 0.523 nan 8.230 nan 0.000 0.431 19 R N 2.444 122.956 120.500 0.020 0.000 2.534 19 R HA 0.536 4.876 4.340 0.000 0.000 0.301 19 R C -0.932 175.762 176.300 0.656 0.000 0.961 19 R CA -0.761 55.547 56.100 0.347 0.000 0.871 19 R CB 2.377 32.886 30.300 0.348 0.000 1.170 19 R HN 0.355 nan 8.270 nan 0.000 0.446 20 V N 3.196 123.437 119.914 0.544 0.000 2.612 20 V HA 0.249 4.369 4.120 0.000 0.000 0.301 20 V C 0.139 176.210 176.094 -0.039 0.000 1.046 20 V CA -0.629 61.797 62.300 0.210 0.000 0.946 20 V CB 1.382 33.105 31.823 -0.166 0.000 1.003 20 V HN 0.724 nan 8.190 nan 0.000 0.459 21 H N 4.475 123.292 119.070 -0.422 0.000 2.732 21 H HA 0.548 5.104 4.556 0.000 0.000 0.351 21 H C 0.126 175.060 175.328 -0.658 0.000 1.090 21 H CA 0.792 56.188 56.048 -1.088 0.000 1.431 21 H CB 1.379 30.528 29.762 -1.022 0.000 1.447 21 H HN 0.949 nan 8.280 nan 0.000 0.582 22 G N 3.484 111.438 108.800 -1.410 0.000 2.474 22 G HA2 0.045 4.005 3.960 0.000 0.000 0.234 22 G HA3 0.045 4.005 3.960 0.000 0.000 0.234 22 G C -2.105 172.324 174.900 -0.785 0.000 1.204 22 G CA -0.500 44.056 45.100 -0.907 0.000 0.939 22 G HN 0.419 nan 8.290 nan 0.000 0.491 23 P HA 0.147 nan 4.420 nan 0.000 0.220 23 P C -0.233 177.007 177.300 -0.100 0.000 1.148 23 P CA 1.371 64.349 63.100 -0.204 0.000 0.803 23 P CB -0.159 31.513 31.700 -0.046 0.000 0.782 24 Y N -5.497 114.591 120.300 -0.354 0.000 2.689 24 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 24 Y C -1.370 174.340 175.900 -0.317 0.000 1.190 24 Y CA -2.685 55.237 58.100 -0.296 0.000 1.063 24 Y CB -0.107 38.200 38.460 -0.256 0.000 1.294 24 Y HN -0.287 nan 8.280 nan 0.000 0.466 25 W N 3.355 124.629 121.300 -0.045 0.000 2.430 25 W HA 0.441 5.101 4.660 0.000 0.000 0.380 25 W C 0.020 176.526 176.519 -0.022 0.000 1.045 25 W CA -0.256 57.065 57.345 -0.039 0.000 1.547 25 W CB 0.622 30.131 29.460 0.082 0.000 1.554 25 W HN 0.408 nan 8.180 nan 0.000 0.378 26 M N 3.145 122.656 119.600 -0.150 0.000 2.180 26 M HA 0.154 4.634 4.480 0.000 0.000 0.358 26 M C 0.357 176.808 176.300 0.252 0.000 1.233 26 M CA -0.676 54.566 55.300 -0.097 0.000 1.114 26 M CB 0.539 32.816 32.600 -0.539 0.000 1.594 26 M HN 0.395 nan 8.290 nan 0.000 0.467 27 H N 4.438 123.651 119.070 0.239 0.000 2.964 27 H HA 0.091 4.647 4.556 0.000 0.000 0.328 27 H C -0.256 175.150 175.328 0.129 0.000 1.030 27 H CA 0.922 56.993 56.048 0.039 0.000 1.445 27 H CB 0.389 30.059 29.762 -0.154 0.000 1.449 27 H HN 0.618 nan 8.280 nan 0.000 0.581 28 F N 0.823 120.500 119.950 -0.455 0.000 2.876 28 F HA 0.423 4.950 4.527 0.000 0.000 0.344 28 F C -0.556 175.050 175.800 -0.324 0.000 1.029 28 F CA -0.684 57.167 58.000 -0.248 0.000 1.154 28 F CB 0.146 39.073 39.000 -0.121 0.000 1.040 28 F HN 0.455 nan 8.300 nan 0.000 0.576 29 c N 0.962 118.838 118.600 -1.207 0.000 3.239 29 c HA 0.745 5.315 4.570 0.000 0.000 0.329 29 c C 0.640 174.411 174.090 -0.532 0.000 1.252 29 c CA -0.619 55.315 56.329 -0.658 0.000 1.323 29 c CB 1.095 43.292 42.510 -0.521 0.000 1.663 29 c HN 0.718 nan 8.230 nan 0.000 0.487 30 G N 0.398 109.142 108.800 -0.093 0.000 2.535 30 G HA2 0.767 4.727 3.960 0.000 0.000 0.303 30 G HA3 0.767 4.727 3.960 0.000 0.000 0.303 30 G C -0.034 174.854 174.900 -0.020 0.000 1.237 30 G CA 0.372 45.514 45.100 0.070 0.000 0.986 30 G HN 1.349 nan 8.290 nan 0.000 0.494 31 G N -1.579 107.250 108.800 0.049 0.000 2.706 31 G HA2 0.704 4.664 3.960 0.000 0.000 0.307 31 G HA3 0.704 4.664 3.960 0.000 0.000 0.307 31 G C -0.924 174.041 174.900 0.108 0.000 1.307 31 G CA 0.381 45.509 45.100 0.046 0.000 0.790 31 G HN 1.658 nan 8.290 nan 0.000 0.503 32 S N -1.372 114.401 115.700 0.122 0.000 2.533 32 S HA 0.583 5.053 4.470 0.000 0.000 0.271 32 S C -1.514 173.190 174.600 0.174 0.000 1.143 32 S CA -0.615 57.694 58.200 0.181 0.000 0.891 32 S CB 1.825 65.118 63.200 0.156 0.000 1.105 32 S HN 1.190 nan 8.310 nan 0.000 0.468 33 L N 3.680 125.034 121.223 0.217 0.000 2.325 33 L HA 0.525 4.865 4.340 0.000 0.000 0.284 33 L C 0.694 177.687 176.870 0.205 0.000 1.089 33 L CA -0.190 54.773 54.840 0.205 0.000 0.836 33 L CB 0.197 42.371 42.059 0.191 0.000 1.184 33 L HN 0.841 nan 8.230 nan 0.000 0.444 34 I N 0.893 121.594 120.570 0.219 0.000 4.070 34 I HA 0.382 4.552 4.170 0.000 0.000 0.328 34 I C 0.001 176.286 176.117 0.280 0.000 1.298 34 I CA -0.319 61.100 61.300 0.198 0.000 1.173 34 I CB 0.065 38.160 38.000 0.159 0.000 1.051 34 I HN 0.653 nan 8.210 nan 0.000 0.409 35 H N 0.328 119.529 119.070 0.218 0.000 3.046 35 H HA 0.380 4.936 4.556 0.000 0.000 0.361 35 H C -2.617 172.846 175.328 0.226 0.000 1.235 35 H CA -1.203 54.984 56.048 0.232 0.000 1.146 35 H CB 2.099 32.043 29.762 0.304 0.000 1.859 35 H HN -0.354 nan 8.280 nan 0.000 0.548 36 P HA -0.153 nan 4.420 nan 0.000 0.220 36 P C 0.563 177.895 177.300 0.052 0.000 1.144 36 P CA 1.397 64.431 63.100 -0.110 0.000 0.800 36 P CB 0.274 31.839 31.700 -0.224 0.000 0.772 37 Q N -2.904 117.081 119.800 0.308 0.000 2.171 37 Q HA 0.125 4.465 4.340 0.000 0.000 0.218 37 Q C -0.864 175.050 176.000 -0.144 0.000 0.822 37 Q CA -0.214 55.662 55.803 0.121 0.000 0.987 37 Q CB 0.365 29.159 28.738 0.093 0.000 1.144 37 Q HN 0.105 nan 8.270 nan 0.000 0.494 38 W N -0.140 121.291 121.300 0.218 0.000 2.839 38 W HA 0.547 5.207 4.660 0.000 0.000 0.334 38 W C -1.046 175.536 176.519 0.104 0.000 1.064 38 W CA -0.686 56.736 57.345 0.128 0.000 1.236 38 W CB 1.584 31.105 29.460 0.101 0.000 1.405 38 W HN -0.318 nan 8.180 nan 0.000 0.478 39 V N 4.777 124.858 119.914 0.277 0.000 2.513 39 V HA 0.442 4.562 4.120 0.000 0.000 0.299 39 V C -0.711 175.507 176.094 0.206 0.000 1.035 39 V CA -1.020 61.396 62.300 0.194 0.000 0.889 39 V CB 1.476 33.359 31.823 0.099 0.000 0.988 39 V HN 0.360 nan 8.190 nan 0.000 0.440 40 L N 4.818 126.140 121.223 0.164 0.000 2.309 40 L HA 0.887 5.227 4.340 0.000 0.000 0.282 40 L C -0.125 176.794 176.870 0.082 0.000 1.036 40 L CA 0.977 55.900 54.840 0.138 0.000 0.806 40 L CB 1.695 43.828 42.059 0.124 0.000 1.220 40 L HN 0.844 nan 8.230 nan 0.000 0.429 41 T N 2.814 117.398 114.554 0.051 0.000 2.665 41 T HA 0.769 5.119 4.350 0.000 0.000 0.303 41 T C -1.445 173.204 174.700 -0.085 0.000 1.334 41 T CA -0.042 62.046 62.100 -0.019 0.000 1.011 41 T CB 0.974 69.817 68.868 -0.041 0.000 1.573 41 T HN 0.938 nan 8.240 nan 0.000 0.492 42 A N 0.731 123.446 122.820 -0.175 0.000 2.331 42 A HA 0.712 5.032 4.320 0.000 0.000 0.283 42 A C 1.524 178.861 177.584 -0.412 0.000 1.142 42 A CA 0.330 52.188 52.037 -0.298 0.000 0.812 42 A CB 0.235 19.002 19.000 -0.387 0.000 1.074 42 A HN 1.240 nan 8.150 nan 0.000 0.497 43 A N 1.357 123.834 122.820 -0.572 0.000 1.940 43 A HA -0.176 4.144 4.320 0.000 0.000 0.219 43 A C 1.772 178.889 177.584 -0.779 0.000 1.176 43 A CA 1.803 53.363 52.037 -0.794 0.000 0.631 43 A CB -0.995 17.192 19.000 -1.355 0.000 0.814 43 A HN 1.099 nan 8.150 nan 0.000 0.446 44 H N -1.968 116.691 119.070 -0.685 0.000 2.559 44 H HA -0.023 4.533 4.556 0.000 0.000 0.273 44 H C 1.548 176.861 175.328 -0.024 0.000 1.000 44 H CA 1.202 57.165 56.048 -0.142 0.000 1.195 44 H CB -0.607 29.203 29.762 0.079 0.000 1.368 44 H HN 0.432 nan 8.280 nan 0.000 0.592 45 c N 1.107 119.472 118.600 -0.393 0.000 2.495 45 c HA 0.048 4.618 4.570 0.000 0.000 0.275 45 c C 2.433 176.560 174.090 0.061 0.000 1.392 45 c CA 0.630 56.907 56.329 -0.086 0.000 1.766 45 c CB -0.380 42.074 42.510 -0.093 0.000 1.933 45 c HN 0.721 nan 8.230 nan 0.000 0.519 46 V N -3.081 116.822 119.914 -0.018 0.000 3.382 46 V HA 0.595 4.715 4.120 0.000 0.000 0.296 46 V C 0.573 176.680 176.094 0.022 0.000 1.529 46 V CA 0.599 62.907 62.300 0.012 0.000 1.048 46 V CB -0.346 31.497 31.823 0.033 0.000 0.878 46 V HN 0.307 nan 8.190 nan 0.000 0.442 47 G N 0.458 109.291 108.800 0.054 0.000 2.921 47 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 47 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 47 G C -2.388 172.665 174.900 0.255 0.000 1.370 47 G CA -0.288 44.904 45.100 0.154 0.000 0.847 47 G HN -0.055 nan 8.290 nan 0.000 0.532 48 P HA 0.068 nan 4.420 nan 0.000 0.229 48 P C -0.224 177.152 177.300 0.127 0.000 1.160 48 P CA 0.485 63.702 63.100 0.194 0.000 0.777 48 P CB -0.124 31.581 31.700 0.009 0.000 0.814 49 D N 0.856 121.301 120.400 0.075 0.000 2.389 49 D HA 0.074 4.714 4.640 0.000 0.000 0.247 49 D C 0.175 176.504 176.300 0.048 0.000 1.128 49 D CA -0.495 53.537 54.000 0.054 0.000 0.884 49 D CB 1.099 41.914 40.800 0.025 0.000 1.194 49 D HN -0.137 nan 8.370 nan 0.000 0.441 50 V N 2.203 122.143 119.914 0.044 0.000 2.583 50 V HA 0.232 4.352 4.120 0.000 0.000 0.287 50 V C 0.727 176.832 176.094 0.017 0.000 1.051 50 V CA -0.149 62.174 62.300 0.037 0.000 1.010 50 V CB 0.622 32.469 31.823 0.039 0.000 0.988 50 V HN 0.483 nan 8.190 nan 0.000 0.478 51 K N 1.851 122.258 120.400 0.011 0.000 2.409 51 K HA 0.407 4.727 4.320 0.000 0.000 0.252 51 K C -1.185 175.417 176.600 0.003 0.000 1.036 51 K CA -1.078 55.207 56.287 -0.004 0.000 0.871 51 K CB 1.488 33.972 32.500 -0.026 0.000 1.374 51 K HN 0.579 nan 8.250 nan 0.000 0.459 52 D N 1.687 122.086 120.400 -0.002 0.000 2.358 52 D HA 0.049 4.689 4.640 0.000 0.000 0.258 52 D C 1.060 177.372 176.300 0.020 0.000 1.223 52 D CA 0.215 54.218 54.000 0.005 0.000 0.886 52 D CB 0.592 41.390 40.800 -0.004 0.000 1.120 52 D HN 0.439 nan 8.370 nan 0.000 0.482 53 L N 3.524 124.760 121.223 0.021 0.000 2.051 53 L HA -0.280 4.060 4.340 0.000 0.000 0.214 53 L C 2.298 179.197 176.870 0.048 0.000 1.076 53 L CA 1.557 56.414 54.840 0.028 0.000 0.758 53 L CB -0.423 41.642 42.059 0.011 0.000 0.890 53 L HN 0.537 nan 8.230 nan 0.000 0.433 54 A N -0.237 122.606 122.820 0.038 0.000 2.076 54 A HA -0.166 4.154 4.320 0.000 0.000 0.220 54 A C 2.290 179.956 177.584 0.136 0.000 1.160 54 A CA 1.684 53.754 52.037 0.056 0.000 0.653 54 A CB -0.548 18.459 19.000 0.013 0.000 0.801 54 A HN 0.451 nan 8.150 nan 0.000 0.455 55 A N -1.885 121.005 122.820 0.117 0.000 2.238 55 A HA 0.477 4.797 4.320 0.000 0.000 0.208 55 A C 0.527 178.324 177.584 0.355 0.000 1.177 55 A CA 0.317 52.449 52.037 0.158 0.000 0.804 55 A CB -0.279 18.745 19.000 0.040 0.000 0.823 55 A HN 0.595 nan 8.150 nan 0.000 0.482 56 L N 0.041 121.460 121.223 0.328 0.000 2.362 56 L HA 0.712 5.052 4.340 0.000 0.000 0.271 56 L C -0.831 176.133 176.870 0.158 0.000 1.002 56 L CA -0.477 54.552 54.840 0.315 0.000 0.818 56 L CB 1.545 43.720 42.059 0.193 0.000 1.298 56 L HN 0.124 nan 8.230 nan 0.000 0.420 57 R N 3.104 123.652 120.500 0.080 0.000 2.799 57 R HA 0.734 5.074 4.340 0.000 0.000 0.270 57 R C -1.649 174.599 176.300 -0.086 0.000 1.010 57 R CA -0.845 55.158 56.100 -0.162 0.000 0.916 57 R CB 2.027 31.986 30.300 -0.569 0.000 1.228 57 R HN 0.436 nan 8.270 nan 0.000 0.469 58 V N 1.663 121.506 119.914 -0.118 0.000 2.555 58 V HA 0.330 4.450 4.120 0.000 0.000 0.302 58 V C -0.481 175.554 176.094 -0.098 0.000 1.038 58 V CA -0.727 61.520 62.300 -0.088 0.000 0.887 58 V CB 1.887 33.672 31.823 -0.062 0.000 0.991 58 V HN 0.593 nan 8.190 nan 0.000 0.434 59 Q N 3.804 123.553 119.800 -0.085 0.000 2.331 59 Q HA 0.624 4.964 4.340 0.000 0.000 0.267 59 Q C -1.125 174.858 176.000 -0.027 0.000 1.006 59 Q CA -0.269 55.487 55.803 -0.079 0.000 0.818 59 Q CB 1.576 30.236 28.738 -0.130 0.000 1.276 59 Q HN 0.669 nan 8.270 nan 0.000 0.450 60 L N 1.786 123.007 121.223 -0.005 0.000 2.482 60 L HA 0.475 4.815 4.340 0.000 0.000 0.242 60 L C 0.409 177.311 176.870 0.054 0.000 1.210 60 L CA -1.121 53.733 54.840 0.024 0.000 0.819 60 L CB 0.215 42.281 42.059 0.012 0.000 1.203 60 L HN 0.662 nan 8.230 nan 0.000 0.495 61 R N 1.924 122.427 120.500 0.005 0.000 2.486 61 R HA -0.071 4.269 4.340 0.000 0.000 0.304 61 R C -0.559 175.810 176.300 0.115 0.000 0.913 61 R CA 0.745 56.833 56.100 -0.020 0.000 1.124 61 R CB -0.301 29.788 30.300 -0.351 0.000 0.891 61 R HN 0.667 nan 8.270 nan 0.000 0.410 62 E N 3.117 123.462 120.200 0.242 0.000 2.352 62 E HA 0.107 4.457 4.350 0.000 0.000 0.280 62 E C -0.578 176.202 176.600 0.300 0.000 0.930 62 E CA -0.756 55.792 56.400 0.247 0.000 0.765 62 E CB 1.328 31.107 29.700 0.133 0.000 1.219 62 E HN 0.525 nan 8.360 nan 0.000 0.434 63 Q N 1.207 121.099 119.800 0.154 0.000 2.137 63 Q HA 0.046 4.386 4.340 0.000 0.000 0.198 63 Q C -0.205 175.713 176.000 -0.137 0.000 0.960 63 Q CA 1.341 57.110 55.803 -0.057 0.000 0.847 63 Q CB 0.045 28.625 28.738 -0.263 0.000 0.915 63 Q HN 0.535 nan 8.270 nan 0.000 0.448 64 H N -0.964 118.276 119.070 0.283 0.000 2.744 64 H HA 0.342 4.898 4.556 0.000 0.000 0.339 64 H C -0.643 174.824 175.328 0.231 0.000 1.004 64 H CA -0.635 55.604 56.048 0.318 0.000 1.257 64 H CB 1.448 31.332 29.762 0.203 0.000 1.552 64 H HN -0.024 nan 8.280 nan 0.000 0.522 65 L N 4.185 125.455 121.223 0.079 0.000 2.578 65 L HA -0.185 4.155 4.340 0.000 0.000 0.279 65 L C 0.095 176.759 176.870 -0.342 0.000 1.227 65 L CA 0.719 55.181 54.840 -0.628 0.000 0.900 65 L CB -0.091 41.194 42.059 -1.289 0.000 1.144 65 L HN 0.962 nan 8.230 nan 0.000 0.496 66 Y N 0.685 120.934 120.300 -0.084 0.000 4.766 66 Y HA -0.364 4.186 4.550 0.000 0.000 0.289 66 Y C 1.090 176.878 175.900 -0.186 0.000 0.965 66 Y CA 0.979 58.983 58.100 -0.161 0.000 1.738 66 Y CB -2.280 36.008 38.460 -0.287 0.000 1.062 66 Y HN 0.492 nan 8.280 nan 0.000 0.440 67 Y N 0.539 120.944 120.300 0.174 0.000 2.206 67 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 67 Y C 1.219 177.177 175.900 0.097 0.000 1.123 67 Y CA 1.912 60.096 58.100 0.140 0.000 1.142 67 Y CB 0.044 38.585 38.460 0.134 0.000 1.006 67 Y HN 0.227 nan 8.280 nan 0.000 0.518 68 Q N 0.916 120.843 119.800 0.211 0.000 2.798 68 Q HA 0.214 4.554 4.340 0.000 0.000 0.250 68 Q C -1.645 174.403 176.000 0.080 0.000 1.006 68 Q CA -0.479 55.398 55.803 0.123 0.000 0.759 68 Q CB 0.895 29.697 28.738 0.106 0.000 1.201 68 Q HN 0.070 nan 8.270 nan 0.000 0.486 69 D N 2.638 123.075 120.400 0.062 0.000 2.308 69 D HA 0.088 4.728 4.640 0.000 0.000 0.251 69 D C -0.190 176.111 176.300 0.001 0.000 1.127 69 D CA 0.156 54.172 54.000 0.026 0.000 0.876 69 D CB 0.969 41.794 40.800 0.042 0.000 1.176 69 D HN 0.298 nan 8.370 nan 0.000 0.446 70 Q N 2.272 122.060 119.800 -0.020 0.000 2.607 70 Q HA 0.338 4.678 4.340 0.000 0.000 0.247 70 Q C -0.473 175.477 176.000 -0.083 0.000 1.033 70 Q CA -0.456 55.322 55.803 -0.041 0.000 0.769 70 Q CB 1.293 30.020 28.738 -0.018 0.000 1.169 70 Q HN 0.292 nan 8.270 nan 0.000 0.508 71 L N 3.035 124.172 121.223 -0.145 0.000 2.367 71 L HA 0.358 4.698 4.340 0.000 0.000 0.275 71 L C -0.233 176.512 176.870 -0.209 0.000 1.129 71 L CA -0.298 54.405 54.840 -0.227 0.000 0.839 71 L CB 0.369 42.170 42.059 -0.431 0.000 1.133 71 L HN 0.398 nan 8.230 nan 0.000 0.453 72 L N 5.502 126.617 121.223 -0.179 0.000 2.307 72 L HA 0.492 4.832 4.340 0.000 0.000 0.284 72 L C -2.048 174.727 176.870 -0.157 0.000 1.023 72 L CA -1.995 52.760 54.840 -0.142 0.000 0.810 72 L CB 1.684 43.685 42.059 -0.096 0.000 1.231 72 L HN 0.382 nan 8.230 nan 0.000 0.423 73 P HA 0.124 nan 4.420 nan 0.000 0.272 73 P C -0.857 176.384 177.300 -0.098 0.000 1.230 73 P CA -0.247 62.782 63.100 -0.120 0.000 0.788 73 P CB 1.567 33.209 31.700 -0.095 0.000 0.949 74 V N 1.541 121.408 119.914 -0.078 0.000 2.555 74 V HA 0.187 4.307 4.120 0.000 0.000 0.302 74 V C 1.569 177.615 176.094 -0.080 0.000 1.038 74 V CA 0.081 62.330 62.300 -0.086 0.000 0.887 74 V CB 1.436 33.222 31.823 -0.061 0.000 0.991 74 V HN 0.761 nan 8.190 nan 0.000 0.434 75 S N 4.116 119.748 115.700 -0.114 0.000 2.456 75 S HA 0.252 4.722 4.470 0.000 0.000 0.224 75 S C 0.723 175.276 174.600 -0.078 0.000 1.035 75 S CA 0.012 58.156 58.200 -0.093 0.000 0.940 75 S CB 0.250 63.383 63.200 -0.112 0.000 0.799 75 S HN 0.669 nan 8.310 nan 0.000 0.508 76 R N -0.212 120.223 120.500 -0.109 0.000 2.535 76 R HA 0.603 4.943 4.340 0.000 0.000 0.274 76 R C -2.130 174.141 176.300 -0.049 0.000 1.090 76 R CA -0.529 55.532 56.100 -0.066 0.000 0.930 76 R CB 1.429 31.694 30.300 -0.058 0.000 1.223 76 R HN 0.315 nan 8.270 nan 0.000 0.441 77 I N 5.855 126.424 120.570 -0.002 0.000 2.362 77 I HA 0.396 4.566 4.170 0.000 0.000 0.289 77 I C -0.402 175.738 176.117 0.038 0.000 0.994 77 I CA -0.636 60.680 61.300 0.026 0.000 1.158 77 I CB 1.771 39.791 38.000 0.034 0.000 1.315 77 I HN 0.461 nan 8.210 nan 0.000 0.451 78 I N 7.161 127.762 120.570 0.052 0.000 2.420 78 I HA 0.341 4.511 4.170 0.000 0.000 0.282 78 I C -0.477 175.756 176.117 0.194 0.000 1.019 78 I CA -0.706 60.610 61.300 0.026 0.000 1.130 78 I CB 1.502 39.331 38.000 -0.284 0.000 1.262 78 I HN 0.181 nan 8.210 nan 0.000 0.454 79 V N 4.762 124.786 119.914 0.183 0.000 2.539 79 V HA 0.227 4.347 4.120 0.000 0.000 0.292 79 V C 0.465 176.673 176.094 0.190 0.000 1.045 79 V CA -0.731 61.664 62.300 0.159 0.000 0.945 79 V CB 1.449 33.329 31.823 0.095 0.000 0.993 79 V HN 0.601 nan 8.190 nan 0.000 0.464 80 H N 7.560 126.523 119.070 -0.178 0.000 3.004 80 H HA 0.072 4.628 4.556 0.000 0.000 0.316 80 H C -1.542 173.743 175.328 -0.071 0.000 1.014 80 H CA -1.194 54.600 56.048 -0.423 0.000 1.454 80 H CB 1.739 30.923 29.762 -0.962 0.000 1.472 80 H HN 0.408 nan 8.280 nan 0.000 0.571 81 P HA -0.088 nan 4.420 nan 0.000 0.230 81 P C 0.729 178.130 177.300 0.169 0.000 1.158 81 P CA 0.850 63.998 63.100 0.080 0.000 0.769 81 P CB 0.384 32.100 31.700 0.027 0.000 0.807 82 Q N -1.358 118.646 119.800 0.339 0.000 2.425 82 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 82 Q C 0.424 176.540 176.000 0.194 0.000 0.933 82 Q CA -0.151 55.805 55.803 0.255 0.000 0.939 82 Q CB -0.129 28.780 28.738 0.285 0.000 1.044 82 Q HN 0.263 nan 8.270 nan 0.000 0.513 83 F N 0.380 120.376 119.950 0.077 0.000 2.504 83 F HA -0.020 4.507 4.527 0.000 0.000 0.369 83 F C 0.468 176.338 175.800 0.118 0.000 1.082 83 F CA -0.009 58.004 58.000 0.021 0.000 1.216 83 F CB 0.380 39.356 39.000 -0.040 0.000 1.108 83 F HN -0.096 nan 8.300 nan 0.000 0.554 84 Y N 3.168 122.862 120.300 -1.009 0.000 2.846 84 Y HA 0.210 4.760 4.550 0.000 0.000 0.258 84 Y C 0.426 175.572 175.900 -1.256 0.000 1.077 84 Y CA 0.942 58.474 58.100 -0.947 0.000 1.270 84 Y CB 0.111 38.316 38.460 -0.425 0.000 1.476 84 Y HN 0.584 nan 8.280 nan 0.000 0.460 85 T N -2.067 111.884 114.554 -1.004 0.000 2.901 85 T HA 0.648 4.998 4.350 0.000 0.000 0.293 85 T C 0.919 175.443 174.700 -0.294 0.000 1.084 85 T CA -0.308 61.385 62.100 -0.678 0.000 1.008 85 T CB 1.566 70.174 68.868 -0.433 0.000 1.170 85 T HN 0.209 nan 8.240 nan 0.000 0.509 86 A N 0.509 123.240 122.820 -0.148 0.000 1.933 86 A HA -0.049 4.271 4.320 0.000 0.000 0.218 86 A C 2.169 179.367 177.584 -0.643 0.000 1.175 86 A CA 1.651 53.562 52.037 -0.211 0.000 0.628 86 A CB -1.103 17.702 19.000 -0.325 0.000 0.814 86 A HN 0.819 nan 8.150 nan 0.000 0.444 87 Q N -0.125 119.132 119.800 -0.905 0.000 2.170 87 Q HA 0.016 4.356 4.340 0.000 0.000 0.203 87 Q C 1.764 177.542 176.000 -0.369 0.000 0.976 87 Q CA 1.331 56.582 55.803 -0.919 0.000 0.858 87 Q CB -0.404 27.825 28.738 -0.848 0.000 0.907 87 Q HN 0.773 nan 8.270 nan 0.000 0.433 88 I N -0.986 119.426 120.570 -0.264 0.000 2.617 88 I HA 0.052 4.222 4.170 0.000 0.000 0.256 88 I C 1.087 177.164 176.117 -0.067 0.000 1.167 88 I CA 0.630 61.850 61.300 -0.134 0.000 1.469 88 I CB -0.252 37.679 38.000 -0.115 0.000 1.098 88 I HN 0.302 nan 8.210 nan 0.000 0.436 89 G N 0.098 108.875 108.800 -0.039 0.000 2.466 89 G HA2 0.124 4.084 3.960 0.000 0.000 0.316 89 G HA3 0.124 4.084 3.960 0.000 0.000 0.316 89 G C 0.294 175.234 174.900 0.066 0.000 1.270 89 G CA -0.391 44.725 45.100 0.026 0.000 0.982 89 G HN 0.873 nan 8.290 nan 0.000 0.506 90 A N -1.259 121.544 122.820 -0.029 0.000 2.783 90 A HA -0.095 4.225 4.320 0.000 0.000 0.292 90 A C 0.717 178.116 177.584 -0.308 0.000 1.495 90 A CA 2.110 53.941 52.037 -0.343 0.000 0.787 90 A CB -1.559 17.255 19.000 -0.309 0.000 1.017 90 A HN 2.228 nan 8.150 nan 0.000 0.516 91 D N -0.032 120.250 120.400 -0.197 0.000 2.688 91 D HA 0.503 5.143 4.640 0.000 0.000 0.228 91 D C -0.211 175.839 176.300 -0.418 0.000 1.116 91 D CA 0.490 54.313 54.000 -0.294 0.000 1.023 91 D CB -0.460 40.333 40.800 -0.012 0.000 1.100 91 D HN 0.633 nan 8.370 nan 0.000 0.487 92 I N 0.710 120.947 120.570 -0.556 0.000 2.752 92 I HA 0.663 4.833 4.170 0.000 0.000 0.295 92 I C -1.686 174.239 176.117 -0.321 0.000 1.219 92 I CA -0.577 60.462 61.300 -0.435 0.000 1.030 92 I CB 1.776 39.435 38.000 -0.568 0.000 1.259 92 I HN 0.194 nan 8.210 nan 0.000 0.423 93 A N 7.007 129.794 122.820 -0.055 0.000 2.594 93 A HA 0.832 5.152 4.320 0.000 0.000 0.295 93 A C -2.140 175.590 177.584 0.243 0.000 1.071 93 A CA -0.511 51.603 52.037 0.129 0.000 0.685 93 A CB 1.655 20.641 19.000 -0.022 0.000 1.285 93 A HN 0.597 nan 8.150 nan 0.000 0.405 94 L N 1.438 122.833 121.223 0.287 0.000 2.365 94 L HA 0.586 4.926 4.340 0.000 0.000 0.273 94 L C -1.004 176.005 176.870 0.231 0.000 1.000 94 L CA -0.506 54.494 54.840 0.267 0.000 0.819 94 L CB 1.851 44.049 42.059 0.230 0.000 1.284 94 L HN 0.618 nan 8.230 nan 0.000 0.418 95 L N 2.521 123.859 121.223 0.192 0.000 2.296 95 L HA 0.483 4.823 4.340 0.000 0.000 0.286 95 L C -0.064 176.715 176.870 -0.152 0.000 1.023 95 L CA -0.456 54.408 54.840 0.039 0.000 0.812 95 L CB 1.779 43.844 42.059 0.010 0.000 1.223 95 L HN 0.612 nan 8.230 nan 0.000 0.421 96 E N 3.766 123.688 120.200 -0.462 0.000 2.167 96 E HA 0.382 4.732 4.350 0.000 0.000 0.284 96 E C -0.903 175.386 176.600 -0.518 0.000 1.016 96 E CA -0.649 55.148 56.400 -1.005 0.000 0.817 96 E CB 1.062 30.072 29.700 -1.150 0.000 1.080 96 E HN 0.481 nan 8.360 nan 0.000 0.397 97 L N 3.963 124.912 121.223 -0.457 0.000 2.417 97 L HA 0.105 4.445 4.340 0.000 0.000 0.268 97 L C 1.662 178.402 176.870 -0.217 0.000 1.158 97 L CA 0.024 54.716 54.840 -0.247 0.000 0.819 97 L CB 0.644 42.605 42.059 -0.162 0.000 1.112 97 L HN 0.750 nan 8.230 nan 0.000 0.458 98 E N 0.737 120.851 120.200 -0.144 0.000 2.150 98 E HA -0.083 4.267 4.350 0.000 0.000 0.193 98 E C -0.083 176.465 176.600 -0.087 0.000 0.985 98 E CA 1.039 57.374 56.400 -0.109 0.000 0.814 98 E CB 0.427 30.077 29.700 -0.082 0.000 0.752 98 E HN 0.581 nan 8.360 nan 0.000 0.466 99 E N -0.197 119.955 120.200 -0.079 0.000 2.367 99 E HA 0.287 4.637 4.350 0.000 0.000 0.273 99 E C -2.607 173.965 176.600 -0.046 0.000 0.903 99 E CA -2.254 54.115 56.400 -0.052 0.000 0.764 99 E CB 2.301 31.979 29.700 -0.036 0.000 1.252 99 E HN -0.024 nan 8.360 nan 0.000 0.446 100 P HA 0.034 nan 4.420 nan 0.000 0.272 100 P C -0.523 176.773 177.300 -0.008 0.000 1.230 100 P CA -0.251 62.846 63.100 -0.005 0.000 0.788 100 P CB 0.570 32.281 31.700 0.018 0.000 0.949 101 V N 2.031 121.943 119.914 -0.002 0.000 2.567 101 V HA 0.155 4.275 4.120 0.000 0.000 0.289 101 V C 0.820 176.920 176.094 0.010 0.000 1.049 101 V CA -0.324 61.979 62.300 0.005 0.000 0.969 101 V CB 0.936 32.769 31.823 0.016 0.000 0.995 101 V HN 0.424 nan 8.190 nan 0.000 0.471 102 K N 4.406 124.815 120.400 0.016 0.000 2.171 102 K HA 0.278 4.598 4.320 0.000 0.000 0.274 102 K C -0.333 176.289 176.600 0.037 0.000 1.110 102 K CA -0.227 56.073 56.287 0.022 0.000 0.952 102 K CB -0.119 32.393 32.500 0.020 0.000 1.309 102 K HN 0.587 nan 8.250 nan 0.000 0.414 103 V N 1.678 121.617 119.914 0.042 0.000 3.139 103 V HA 0.504 4.624 4.120 0.000 0.000 0.307 103 V C 0.330 176.470 176.094 0.077 0.000 1.095 103 V CA 0.372 62.715 62.300 0.072 0.000 1.160 103 V CB 0.949 32.822 31.823 0.083 0.000 1.003 103 V HN 0.843 nan 8.190 nan 0.000 0.489 104 S N 1.065 116.833 115.700 0.114 0.000 3.211 104 S HA 0.393 4.863 4.470 0.000 0.000 0.320 104 S C 0.855 175.559 174.600 0.174 0.000 1.225 104 S CA 0.205 58.471 58.200 0.109 0.000 1.044 104 S CB 0.815 64.072 63.200 0.096 0.000 1.410 104 S HN 1.225 nan 8.310 nan 0.000 0.640 105 S N -0.876 114.916 115.700 0.153 0.000 2.486 105 S HA 0.084 4.554 4.470 0.000 0.000 0.220 105 S C 1.269 175.966 174.600 0.162 0.000 1.011 105 S CA 0.646 58.956 58.200 0.183 0.000 0.921 105 S CB -0.662 62.599 63.200 0.103 0.000 0.785 105 S HN 0.728 nan 8.310 nan 0.000 0.517 106 H N -0.082 118.999 119.070 0.019 0.000 2.592 106 H HA 0.363 4.919 4.556 0.000 0.000 0.265 106 H C -0.166 175.105 175.328 -0.094 0.000 0.955 106 H CA 0.823 56.836 56.048 -0.059 0.000 1.175 106 H CB 0.831 30.565 29.762 -0.047 0.000 1.433 106 H HN 0.286 nan 8.280 nan 0.000 0.537 107 V N 2.547 122.384 119.914 -0.127 0.000 2.532 107 V HA 0.390 4.510 4.120 0.000 0.000 0.294 107 V C -1.651 174.447 176.094 0.007 0.000 1.036 107 V CA -0.509 61.690 62.300 -0.168 0.000 0.876 107 V CB 1.340 33.115 31.823 -0.081 0.000 1.012 107 V HN 0.633 nan 8.190 nan 0.000 0.432 108 H N 1.916 121.008 119.070 0.036 0.000 2.942 108 H HA 0.814 5.370 4.556 0.000 0.000 0.316 108 H C -0.172 175.288 175.328 0.221 0.000 1.323 108 H CA -0.250 55.864 56.048 0.109 0.000 1.144 108 H CB 1.253 31.077 29.762 0.102 0.000 1.866 108 H HN 0.640 nan 8.280 nan 0.000 0.545 109 T N -0.769 114.041 114.554 0.426 0.000 2.899 109 T HA 0.393 4.743 4.350 0.000 0.000 0.295 109 T C 0.123 175.054 174.700 0.384 0.000 1.033 109 T CA -0.539 61.761 62.100 0.334 0.000 1.084 109 T CB 1.122 70.118 68.868 0.214 0.000 0.979 109 T HN 0.568 nan 8.240 nan 0.000 0.532 110 V N 1.940 121.925 119.914 0.118 0.000 2.743 110 V HA 0.464 4.584 4.120 0.000 0.000 0.301 110 V C 0.414 176.443 176.094 -0.109 0.000 1.057 110 V CA -0.439 61.672 62.300 -0.314 0.000 1.006 110 V CB 1.667 32.813 31.823 -1.127 0.000 1.024 110 V HN 1.203 nan 8.190 nan 0.000 0.473 111 T N 7.076 121.575 114.554 -0.092 0.000 2.856 111 T HA 0.464 4.814 4.350 0.000 0.000 0.292 111 T C -0.136 174.577 174.700 0.023 0.000 0.980 111 T CA -0.154 61.959 62.100 0.020 0.000 1.091 111 T CB 0.673 69.579 68.868 0.063 0.000 0.936 111 T HN 0.492 nan 8.240 nan 0.000 0.503 112 L N 5.415 126.682 121.223 0.072 0.000 2.395 112 L HA 0.387 4.727 4.340 0.000 0.000 0.269 112 L C -1.625 175.322 176.870 0.129 0.000 1.133 112 L CA -2.072 52.824 54.840 0.093 0.000 0.812 112 L CB 0.397 42.519 42.059 0.105 0.000 1.125 112 L HN 0.396 nan 8.230 nan 0.000 0.452 113 P HA 0.231 nan 4.420 nan 0.000 0.274 113 P C -2.628 174.748 177.300 0.127 0.000 1.237 113 P CA -1.403 61.810 63.100 0.188 0.000 0.793 113 P CB -0.081 31.827 31.700 0.347 0.000 0.977 114 P HA 0.033 nan 4.420 nan 0.000 0.272 114 P C 0.606 177.934 177.300 0.047 0.000 1.240 114 P CA -0.124 63.006 63.100 0.050 0.000 0.791 114 P CB 0.324 32.027 31.700 0.005 0.000 0.978 115 A N 1.453 124.300 122.820 0.044 0.000 2.070 115 A HA -0.132 4.188 4.320 0.000 0.000 0.220 115 A C 1.922 179.508 177.584 0.005 0.000 1.159 115 A CA 1.908 53.965 52.037 0.034 0.000 0.656 115 A CB -1.347 17.667 19.000 0.024 0.000 0.800 115 A HN 0.636 nan 8.150 nan 0.000 0.453 116 S N -0.896 114.792 115.700 -0.020 0.000 2.575 116 S HA 0.183 4.653 4.470 0.000 0.000 0.215 116 S C 0.302 174.845 174.600 -0.094 0.000 0.966 116 S CA 0.177 58.350 58.200 -0.044 0.000 0.911 116 S CB -0.028 63.147 63.200 -0.041 0.000 0.780 116 S HN 0.413 nan 8.310 nan 0.000 0.514 117 E N 1.854 121.967 120.200 -0.145 0.000 2.130 117 E HA 0.375 4.725 4.350 0.000 0.000 0.284 117 E C 0.420 176.807 176.600 -0.355 0.000 1.018 117 E CA -0.074 56.111 56.400 -0.358 0.000 0.817 117 E CB 0.847 30.190 29.700 -0.594 0.000 1.078 117 E HN 0.131 nan 8.360 nan 0.000 0.396 118 T N 4.260 118.650 114.554 -0.274 0.000 3.054 118 T HA 0.048 4.398 4.350 0.000 0.000 0.259 118 T C -0.258 174.476 174.700 0.056 0.000 1.092 118 T CA -0.004 62.057 62.100 -0.064 0.000 1.121 118 T CB -0.403 68.449 68.868 -0.027 0.000 0.912 118 T HN 0.601 nan 8.240 nan 0.000 0.489 119 F N 1.454 121.410 119.950 0.010 0.000 2.688 119 F HA -0.140 4.387 4.527 0.000 0.000 0.276 119 F C -2.004 173.792 175.800 -0.008 0.000 1.034 119 F CA -0.958 57.041 58.000 -0.000 0.000 0.991 119 F CB -1.804 37.192 39.000 -0.007 0.000 1.119 119 F HN 0.150 nan 8.300 nan 0.000 0.837 120 P HA 0.181 nan 4.420 nan 0.000 0.272 120 P C -2.349 174.985 177.300 0.057 0.000 1.240 120 P CA -1.196 61.940 63.100 0.059 0.000 0.791 120 P CB 0.371 32.087 31.700 0.025 0.000 0.978 121 P HA 0.067 nan 4.420 nan 0.000 0.266 121 P C 1.048 178.359 177.300 0.018 0.000 1.193 121 P CA 1.251 64.360 63.100 0.015 0.000 0.770 121 P CB -0.182 31.520 31.700 0.004 0.000 0.836 122 G N 0.822 109.628 108.800 0.010 0.000 2.254 122 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 122 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 122 G C 0.166 175.081 174.900 0.025 0.000 1.003 122 G CA -0.437 44.670 45.100 0.012 0.000 0.622 122 G HN 0.420 nan 8.290 nan 0.000 0.507 123 M N 1.846 121.474 119.600 0.047 0.000 2.239 123 M HA 0.284 4.764 4.480 0.000 0.000 0.348 123 M C -2.338 174.003 176.300 0.068 0.000 1.239 123 M CA -1.377 53.970 55.300 0.079 0.000 1.114 123 M CB -0.039 32.655 32.600 0.156 0.000 1.641 123 M HN -0.014 nan 8.290 nan 0.000 0.453 124 P HA 0.252 nan 4.420 nan 0.000 0.279 124 P C -1.063 176.379 177.300 0.236 0.000 1.318 124 P CA -0.234 62.945 63.100 0.131 0.000 0.819 124 P CB 0.172 31.986 31.700 0.190 0.000 0.927 125 c N 3.774 122.420 118.600 0.076 0.000 2.634 125 c HA 0.650 5.220 4.570 0.000 0.000 0.313 125 c C -0.767 173.264 174.090 -0.097 0.000 1.198 125 c CA -0.387 56.018 56.329 0.128 0.000 1.605 125 c CB 0.944 43.430 42.510 -0.039 0.000 2.196 125 c HN 0.556 nan 8.230 nan 0.000 0.486 126 W N 1.138 122.457 121.300 0.031 0.000 2.844 126 W HA 0.719 5.379 4.660 0.000 0.000 0.340 126 W C -0.837 175.521 176.519 -0.268 0.000 1.093 126 W CA -0.646 56.621 57.345 -0.130 0.000 1.212 126 W CB 1.160 30.484 29.460 -0.227 0.000 1.422 126 W HN 0.438 nan 8.180 nan 0.000 0.515 127 V N 1.404 121.286 119.914 -0.053 0.000 2.715 127 V HA 0.848 4.968 4.120 0.000 0.000 0.310 127 V C -0.070 175.885 176.094 -0.232 0.000 1.054 127 V CA -0.974 61.265 62.300 -0.102 0.000 0.928 127 V CB 1.307 33.150 31.823 0.033 0.000 1.007 127 V HN 0.584 nan 8.190 nan 0.000 0.437 128 T N -0.308 114.055 114.554 -0.319 0.000 2.916 128 T HA 0.982 5.332 4.350 0.000 0.000 0.292 128 T C -0.129 174.381 174.700 -0.316 0.000 1.055 128 T CA -0.277 61.562 62.100 -0.436 0.000 1.009 128 T CB 2.040 70.445 68.868 -0.773 0.000 1.118 128 T HN 1.783 nan 8.240 nan 0.000 0.497 129 G N -0.433 108.119 108.800 -0.412 0.000 2.328 129 G HA2 0.327 4.287 3.960 0.000 0.000 0.299 129 G HA3 0.327 4.287 3.960 0.000 0.000 0.299 129 G C -1.210 173.465 174.900 -0.375 0.000 1.435 129 G CA -0.888 44.000 45.100 -0.354 0.000 0.865 129 G HN 0.695 nan 8.290 nan 0.000 0.601 130 W N 1.246 122.474 121.300 -0.119 0.000 3.194 130 W HA 0.405 5.065 4.660 0.000 0.000 0.408 130 W C 1.071 177.520 176.519 -0.115 0.000 1.072 130 W CA -0.097 57.132 57.345 -0.195 0.000 1.953 130 W CB 0.821 29.980 29.460 -0.502 0.000 1.091 130 W HN 0.815 nan 8.180 nan 0.000 0.699 131 G N 0.818 109.706 108.800 0.146 0.000 2.621 131 G HA2 0.075 4.035 3.960 0.000 0.000 0.271 131 G HA3 0.075 4.035 3.960 0.000 0.000 0.271 131 G C -0.230 174.750 174.900 0.133 0.000 1.236 131 G CA -0.422 44.774 45.100 0.161 0.000 0.958 131 G HN -0.146 nan 8.290 nan 0.000 0.512 132 D N -0.774 119.703 120.400 0.129 0.000 2.515 132 D HA 0.035 4.675 4.640 0.000 0.000 0.232 132 D C 1.604 177.954 176.300 0.084 0.000 1.157 132 D CA 0.210 54.277 54.000 0.111 0.000 0.871 132 D CB 1.456 42.315 40.800 0.099 0.000 1.200 132 D HN 0.250 nan 8.370 nan 0.000 0.466 133 V N -1.637 118.325 119.914 0.080 0.000 3.649 133 V HA 0.187 4.307 4.120 0.000 0.000 0.275 133 V C 0.399 176.520 176.094 0.046 0.000 1.281 133 V CA 0.442 62.778 62.300 0.060 0.000 1.143 133 V CB -0.018 31.843 31.823 0.063 0.000 0.892 133 V HN 0.417 nan 8.190 nan 0.000 0.441 134 D N -0.859 119.570 120.400 0.048 0.000 2.804 134 D HA 0.151 4.791 4.640 0.000 0.000 0.309 134 D C -1.303 175.022 176.300 0.041 0.000 1.311 134 D CA -0.621 53.401 54.000 0.037 0.000 0.765 134 D CB 0.777 41.596 40.800 0.031 0.000 1.293 134 D HN 0.120 nan 8.370 nan 0.000 0.434 135 N N 1.903 120.622 118.700 0.032 0.000 2.440 135 N HA 0.052 4.792 4.740 0.000 0.000 0.265 135 N C -0.504 175.030 175.510 0.040 0.000 1.239 135 N CA 0.838 53.909 53.050 0.034 0.000 0.909 135 N CB 0.358 38.859 38.487 0.025 0.000 1.066 135 N HN 0.358 nan 8.380 nan 0.000 0.474 136 D N 0.630 121.059 120.400 0.048 0.000 2.870 136 D HA -0.182 4.458 4.640 0.000 0.000 0.228 136 D C -0.387 175.948 176.300 0.058 0.000 1.147 136 D CA 1.016 55.047 54.000 0.051 0.000 0.757 136 D CB -0.873 39.952 40.800 0.041 0.000 1.091 136 D HN 0.697 nan 8.370 nan 0.000 0.429 137 E N 0.477 120.717 120.200 0.067 0.000 2.502 137 E HA 0.157 4.507 4.350 0.000 0.000 0.261 137 E C -0.284 176.373 176.600 0.096 0.000 0.974 137 E CA -0.749 55.694 56.400 0.072 0.000 0.795 137 E CB 0.829 30.564 29.700 0.058 0.000 1.385 137 E HN -0.096 nan 8.360 nan 0.000 0.400 138 R N 1.821 122.390 120.500 0.116 0.000 2.679 138 R HA 0.104 4.444 4.340 0.000 0.000 0.268 138 R C 0.070 176.476 176.300 0.178 0.000 1.044 138 R CA -0.612 55.584 56.100 0.160 0.000 1.105 138 R CB -0.011 30.402 30.300 0.189 0.000 0.989 138 R HN 0.502 nan 8.270 nan 0.000 0.447 139 L N 5.165 126.521 121.223 0.222 0.000 2.584 139 L HA 0.075 4.415 4.340 0.000 0.000 0.272 139 L C -1.997 175.055 176.870 0.304 0.000 1.195 139 L CA -0.683 54.311 54.840 0.257 0.000 0.920 139 L CB -0.023 42.230 42.059 0.323 0.000 1.173 139 L HN 0.460 nan 8.230 nan 0.000 0.489 140 P HA 0.297 nan 4.420 nan 0.000 0.274 140 P C -2.687 174.421 177.300 -0.320 0.000 1.237 140 P CA -1.486 61.610 63.100 -0.007 0.000 0.793 140 P CB -0.114 31.574 31.700 -0.019 0.000 0.977 141 P HA 0.106 nan 4.420 nan 0.000 0.269 141 P C -1.921 175.113 177.300 -0.443 0.000 1.215 141 P CA -1.176 61.194 63.100 -1.217 0.000 0.780 141 P CB -0.692 30.499 31.700 -0.848 0.000 0.898 142 P HA 0.178 nan 4.420 nan 0.000 0.258 142 P C -0.572 176.848 177.300 0.201 0.000 1.403 142 P CA -0.421 62.566 63.100 -0.189 0.000 0.826 142 P CB -0.679 30.735 31.700 -0.476 0.000 1.414 143 F N -1.774 118.356 119.950 0.300 0.000 2.905 143 F HA -0.138 4.389 4.527 0.000 0.000 0.311 143 F C -1.804 174.252 175.800 0.427 0.000 1.005 143 F CA -0.885 57.304 58.000 0.316 0.000 1.029 143 F CB -2.684 36.454 39.000 0.231 0.000 1.151 143 F HN 0.166 nan 8.300 nan 0.000 0.805 144 P HA 0.203 nan 4.420 nan 0.000 0.271 144 P C 0.163 177.539 177.300 0.127 0.000 1.216 144 P CA -0.333 62.921 63.100 0.256 0.000 0.776 144 P CB 1.440 33.227 31.700 0.144 0.000 0.881 145 L N 3.665 124.842 121.223 -0.077 0.000 2.499 145 L HA 0.091 4.431 4.340 0.000 0.000 0.273 145 L C 0.388 177.051 176.870 -0.345 0.000 1.195 145 L CA 0.936 55.389 54.840 -0.645 0.000 0.882 145 L CB -0.430 41.233 42.059 -0.660 0.000 1.133 145 L HN 0.289 nan 8.230 nan 0.000 0.483 146 K N 4.111 124.290 120.400 -0.368 0.000 2.185 146 K HA 0.530 4.850 4.320 0.000 0.000 0.240 146 K C -1.068 175.431 176.600 -0.168 0.000 0.983 146 K CA -0.800 55.387 56.287 -0.167 0.000 0.873 146 K CB 1.826 34.272 32.500 -0.090 0.000 1.118 146 K HN 0.778 nan 8.250 nan 0.000 0.441 147 Q N -0.618 119.170 119.800 -0.019 0.000 2.416 147 Q HA 0.703 5.043 4.340 0.000 0.000 0.281 147 Q C -1.621 174.489 176.000 0.182 0.000 1.067 147 Q CA -1.041 54.792 55.803 0.051 0.000 0.809 147 Q CB 2.343 31.230 28.738 0.249 0.000 1.418 147 Q HN 0.282 nan 8.270 nan 0.000 0.411 148 V N 0.877 120.900 119.914 0.182 0.000 2.891 148 V HA 0.442 4.562 4.120 0.000 0.000 0.304 148 V C -1.536 174.425 176.094 -0.222 0.000 1.171 148 V CA -0.719 61.609 62.300 0.047 0.000 0.943 148 V CB 2.277 34.089 31.823 -0.019 0.000 1.037 148 V HN 0.841 nan 8.190 nan 0.000 0.427 149 K N 4.799 124.780 120.400 -0.698 0.000 2.297 149 K HA 0.656 4.976 4.320 0.000 0.000 0.286 149 K C -0.787 175.518 176.600 -0.492 0.000 1.053 149 K CA -0.340 55.296 56.287 -1.086 0.000 0.940 149 K CB 1.221 32.889 32.500 -1.387 0.000 1.019 149 K HN 0.744 nan 8.250 nan 0.000 0.475 150 V N 2.307 121.993 119.914 -0.380 0.000 2.604 150 V HA 0.580 4.700 4.120 0.000 0.000 0.305 150 V C -2.514 173.468 176.094 -0.188 0.000 1.043 150 V CA -2.568 59.599 62.300 -0.221 0.000 0.888 150 V CB 1.243 32.972 31.823 -0.157 0.000 0.995 150 V HN 0.755 nan 8.190 nan 0.000 0.429 151 P HA 0.357 nan 4.420 nan 0.000 0.276 151 P C -0.448 176.796 177.300 -0.094 0.000 1.243 151 P CA -0.082 62.958 63.100 -0.101 0.000 0.768 151 P CB 1.257 32.912 31.700 -0.075 0.000 0.856 152 I N 3.964 124.486 120.570 -0.081 0.000 2.696 152 I HA 0.224 4.394 4.170 0.000 0.000 0.284 152 I C 0.909 176.998 176.117 -0.047 0.000 1.129 152 I CA 0.053 61.309 61.300 -0.072 0.000 1.410 152 I CB 0.256 38.236 38.000 -0.035 0.000 1.399 152 I HN 0.390 nan 8.210 nan 0.000 0.579 153 M N 4.478 124.050 119.600 -0.047 0.000 2.591 153 M HA 0.433 4.913 4.480 0.000 0.000 0.306 153 M C -0.652 175.617 176.300 -0.051 0.000 1.190 153 M CA -0.604 54.666 55.300 -0.050 0.000 0.889 153 M CB 1.572 34.142 32.600 -0.050 0.000 1.728 153 M HN 0.517 nan 8.290 nan 0.000 0.458 154 E N 1.529 121.678 120.200 -0.085 0.000 2.373 154 E HA 0.104 4.454 4.350 0.000 0.000 0.263 154 E C 0.238 176.762 176.600 -0.126 0.000 1.073 154 E CA -0.092 56.256 56.400 -0.086 0.000 0.894 154 E CB 0.749 30.394 29.700 -0.092 0.000 1.008 154 E HN 0.728 nan 8.360 nan 0.000 0.420 155 N N 1.430 120.108 118.700 -0.037 0.000 2.069 155 N HA -0.218 4.522 4.740 0.000 0.000 0.191 155 N C 1.894 177.397 175.510 -0.012 0.000 1.031 155 N CA 1.185 54.230 53.050 -0.008 0.000 0.852 155 N CB -0.232 38.283 38.487 0.047 0.000 1.018 155 N HN 0.606 nan 8.380 nan 0.000 0.423 156 H N 0.938 120.032 119.070 0.040 0.000 2.387 156 H HA -0.055 4.501 4.556 0.000 0.000 0.299 156 H C 1.915 177.273 175.328 0.050 0.000 1.099 156 H CA 0.862 56.934 56.048 0.041 0.000 1.315 156 H CB -0.172 29.607 29.762 0.029 0.000 1.380 156 H HN 0.149 nan 8.280 nan 0.000 0.513 157 I N 1.103 121.269 120.570 -0.672 0.000 2.233 157 I HA -0.211 3.959 4.170 0.000 0.000 0.243 157 I C 3.144 179.213 176.117 -0.080 0.000 1.093 157 I CA 0.563 61.650 61.300 -0.355 0.000 1.380 157 I CB -1.372 36.376 38.000 -0.419 0.000 1.067 157 I HN 0.407 nan 8.210 nan 0.000 0.413 158 c N 1.212 119.773 118.600 -0.065 0.000 2.413 158 c HA -0.252 4.318 4.570 0.000 0.000 0.276 158 c C 2.705 176.875 174.090 0.134 0.000 1.236 158 c CA 1.855 58.209 56.329 0.041 0.000 1.735 158 c CB -1.007 41.497 42.510 -0.009 0.000 2.031 158 c HN 0.581 nan 8.230 nan 0.000 0.474 159 D N 0.135 120.595 120.400 0.101 0.000 2.097 159 D HA -0.088 4.552 4.640 0.000 0.000 0.195 159 D C 2.185 178.699 176.300 0.357 0.000 0.989 159 D CA 1.976 56.093 54.000 0.194 0.000 0.827 159 D CB -0.213 40.689 40.800 0.171 0.000 0.966 159 D HN 0.501 nan 8.370 nan 0.000 0.456 160 A N 0.220 123.180 122.820 0.233 0.000 1.902 160 A HA -0.179 4.141 4.320 0.000 0.000 0.217 160 A C 2.161 179.876 177.584 0.219 0.000 1.181 160 A CA 1.594 53.756 52.037 0.209 0.000 0.623 160 A CB -0.557 18.516 19.000 0.122 0.000 0.818 160 A HN 0.203 nan 8.150 nan 0.000 0.443 161 K N -1.548 118.951 120.400 0.164 0.000 2.044 161 K HA -0.194 4.126 4.320 0.000 0.000 0.210 161 K C 1.729 178.376 176.600 0.079 0.000 1.049 161 K CA 1.915 58.260 56.287 0.095 0.000 0.927 161 K CB -0.395 32.139 32.500 0.057 0.000 0.713 161 K HN 0.570 nan 8.250 nan 0.000 0.443 162 Y N 0.272 120.588 120.300 0.027 0.000 2.465 162 Y HA -0.213 4.338 4.550 0.000 0.000 0.289 162 Y C 2.036 177.888 175.900 -0.081 0.000 1.150 162 Y CA 1.238 59.317 58.100 -0.034 0.000 1.293 162 Y CB -0.074 38.349 38.460 -0.062 0.000 0.977 162 Y HN 0.269 nan 8.280 nan 0.000 0.556 163 H N -1.770 117.377 119.070 0.128 0.000 2.544 163 H HA 0.055 4.611 4.556 0.000 0.000 0.269 163 H C 0.317 175.653 175.328 0.014 0.000 0.970 163 H CA -0.067 56.027 56.048 0.077 0.000 1.219 163 H CB 0.244 30.052 29.762 0.077 0.000 1.421 163 H HN -0.005 nan 8.280 nan 0.000 0.555 164 L N 1.376 122.655 121.223 0.093 0.000 2.615 164 L HA 0.024 4.364 4.340 0.000 0.000 0.271 164 L C 1.393 178.236 176.870 -0.044 0.000 1.183 164 L CA 1.096 55.944 54.840 0.012 0.000 0.933 164 L CB -0.544 41.507 42.059 -0.013 0.000 1.199 164 L HN 0.499 nan 8.230 nan 0.000 0.487 165 G N 2.827 111.590 108.800 -0.062 0.000 2.221 165 G HA2 -0.016 3.944 3.960 0.000 0.000 0.265 165 G HA3 -0.016 3.944 3.960 0.000 0.000 0.265 165 G C 0.223 175.030 174.900 -0.156 0.000 1.041 165 G CA 0.315 45.346 45.100 -0.114 0.000 0.807 165 G HN 1.094 nan 8.290 nan 0.000 0.502 166 A N -1.541 121.199 122.820 -0.135 0.000 2.469 166 A HA 0.839 5.159 4.320 0.000 0.000 0.299 166 A C 0.361 177.864 177.584 -0.135 0.000 1.098 166 A CA -0.459 51.499 52.037 -0.131 0.000 0.737 166 A CB 0.799 19.776 19.000 -0.038 0.000 1.312 166 A HN 0.422 nan 8.150 nan 0.000 0.414 167 Y N 0.662 120.986 120.300 0.040 0.000 2.457 167 Y HA 0.003 4.553 4.550 0.000 0.000 0.292 167 Y C 1.504 177.447 175.900 0.071 0.000 1.125 167 Y CA 1.271 59.399 58.100 0.048 0.000 1.254 167 Y CB -0.291 38.189 38.460 0.033 0.000 1.012 167 Y HN 0.567 nan 8.280 nan 0.000 0.555 168 T N 1.297 115.974 114.554 0.205 0.000 2.905 168 T HA 0.145 4.495 4.350 0.000 0.000 0.299 168 T C 0.929 175.792 174.700 0.271 0.000 1.024 168 T CA 0.230 62.444 62.100 0.189 0.000 1.151 168 T CB 0.376 69.295 68.868 0.086 0.000 0.987 168 T HN 0.458 nan 8.240 nan 0.000 0.535 169 G N 2.258 111.187 108.800 0.214 0.000 2.353 169 G HA2 0.034 3.994 3.960 0.000 0.000 0.239 169 G HA3 0.034 3.994 3.960 0.000 0.000 0.239 169 G C 0.753 175.752 174.900 0.164 0.000 1.295 169 G CA -0.676 44.524 45.100 0.166 0.000 0.884 169 G HN 0.711 nan 8.290 nan 0.000 0.537 170 D N 1.438 121.847 120.400 0.015 0.000 2.190 170 D HA -0.105 4.535 4.640 0.000 0.000 0.200 170 D C 1.509 177.632 176.300 -0.294 0.000 0.992 170 D CA 1.226 55.063 54.000 -0.271 0.000 0.854 170 D CB 0.214 40.925 40.800 -0.149 0.000 0.936 170 D HN 0.414 nan 8.370 nan 0.000 0.462 171 D N -0.455 119.898 120.400 -0.079 0.000 2.349 171 D HA 0.017 4.657 4.640 0.000 0.000 0.215 171 D C 0.029 176.350 176.300 0.036 0.000 1.016 171 D CA 0.050 54.032 54.000 -0.030 0.000 0.870 171 D CB 0.574 41.372 40.800 -0.005 0.000 0.917 171 D HN 0.015 nan 8.370 nan 0.000 0.524 172 V N 2.575 122.555 119.914 0.109 0.000 2.408 172 V HA 0.129 4.249 4.120 0.000 0.000 0.267 172 V C 0.873 177.113 176.094 0.243 0.000 1.047 172 V CA -0.608 61.788 62.300 0.161 0.000 0.937 172 V CB 0.952 32.881 31.823 0.177 0.000 0.999 172 V HN -0.066 nan 8.190 nan 0.000 0.472 173 R N 4.062 124.660 120.500 0.163 0.000 2.442 173 R HA 0.336 4.676 4.340 0.000 0.000 0.291 173 R C 0.639 177.034 176.300 0.158 0.000 1.069 173 R CA 0.114 56.322 56.100 0.179 0.000 1.022 173 R CB 0.974 31.339 30.300 0.108 0.000 0.976 173 R HN 0.674 nan 8.270 nan 0.000 0.443 174 I N 1.548 122.221 120.570 0.170 0.000 2.947 174 I HA 0.000 4.170 4.170 0.000 0.000 0.263 174 I C 0.385 176.556 176.117 0.091 0.000 1.130 174 I CA 0.484 61.837 61.300 0.088 0.000 1.448 174 I CB 0.406 38.408 38.000 0.003 0.000 1.222 174 I HN 0.134 nan 8.210 nan 0.000 0.453 175 V N 3.084 123.020 119.914 0.037 0.000 2.348 175 V HA 0.268 4.388 4.120 0.000 0.000 0.270 175 V C 0.116 176.236 176.094 0.043 0.000 1.037 175 V CA -0.467 61.836 62.300 0.005 0.000 0.872 175 V CB 0.881 32.641 31.823 -0.105 0.000 1.002 175 V HN 0.194 nan 8.190 nan 0.000 0.464 176 R N 2.436 122.965 120.500 0.049 0.000 2.531 176 R HA 0.324 4.664 4.340 0.000 0.000 0.260 176 R C 0.909 177.203 176.300 -0.010 0.000 1.144 176 R CA -0.463 55.649 56.100 0.020 0.000 1.171 176 R CB 0.289 30.587 30.300 -0.005 0.000 1.199 176 R HN 0.564 nan 8.270 nan 0.000 0.594 177 D N 0.173 120.555 120.400 -0.030 0.000 2.269 177 D HA -0.115 4.525 4.640 0.000 0.000 0.208 177 D C 0.516 176.725 176.300 -0.152 0.000 0.963 177 D CA 1.045 55.038 54.000 -0.011 0.000 0.864 177 D CB -0.033 40.824 40.800 0.094 0.000 0.936 177 D HN 0.540 nan 8.370 nan 0.000 0.505 178 D N -0.647 119.486 120.400 -0.445 0.000 2.328 178 D HA -0.044 4.596 4.640 0.000 0.000 0.226 178 D C 0.664 176.890 176.300 -0.123 0.000 1.066 178 D CA 0.069 53.684 54.000 -0.641 0.000 0.861 178 D CB -0.020 40.142 40.800 -1.063 0.000 0.912 178 D HN 0.175 nan 8.370 nan 0.000 0.521 179 M N 0.106 119.683 119.600 -0.039 0.000 2.811 179 M HA 0.569 5.049 4.480 0.000 0.000 0.303 179 M C -0.786 175.541 176.300 0.044 0.000 1.227 179 M CA -1.117 54.209 55.300 0.043 0.000 0.874 179 M CB 2.933 35.569 32.600 0.060 0.000 1.681 179 M HN -0.080 nan 8.290 nan 0.000 0.500 180 L N 0.070 121.327 121.223 0.057 0.000 2.549 180 L HA 0.578 4.918 4.340 0.000 0.000 0.259 180 L C -1.996 174.897 176.870 0.039 0.000 0.934 180 L CA -0.493 54.368 54.840 0.036 0.000 0.865 180 L CB 1.686 43.758 42.059 0.021 0.000 1.352 180 L HN 0.833 nan 8.230 nan 0.000 0.410 181 c N 3.997 122.592 118.600 -0.009 0.000 2.382 181 c HA 1.001 5.571 4.570 0.000 0.000 0.327 181 c C 0.376 174.436 174.090 -0.050 0.000 1.250 181 c CA -0.302 56.030 56.329 0.004 0.000 1.707 181 c CB 0.515 43.014 42.510 -0.019 0.000 2.272 181 c HN 0.918 nan 8.230 nan 0.000 0.506 182 A N 2.169 124.975 122.820 -0.024 0.000 2.572 182 A HA 1.020 5.340 4.320 0.000 0.000 0.295 182 A C -0.335 177.255 177.584 0.010 0.000 1.072 182 A CA 0.325 52.308 52.037 -0.090 0.000 0.691 182 A CB 1.365 20.185 19.000 -0.298 0.000 1.291 182 A HN 2.434 nan 8.150 nan 0.000 0.404 183 G N 0.711 109.493 108.800 -0.030 0.000 2.406 183 G HA2 0.474 4.434 3.960 0.000 0.000 0.680 183 G HA3 0.474 4.434 3.960 0.000 0.000 0.680 183 G C -1.062 173.822 174.900 -0.027 0.000 1.338 183 G CA 0.052 45.143 45.100 -0.016 0.000 0.941 183 G HN 2.215 nan 8.290 nan 0.000 0.633 184 N N -2.976 115.704 118.700 -0.032 0.000 3.479 184 N HA 0.654 5.394 4.740 0.000 0.000 0.336 184 N C 1.085 176.575 175.510 -0.034 0.000 1.623 184 N CA 0.447 53.475 53.050 -0.035 0.000 0.759 184 N CB 0.068 38.531 38.487 -0.040 0.000 2.016 184 N HN 1.002 nan 8.380 nan 0.000 0.637 185 T N -3.505 111.028 114.554 -0.035 0.000 3.163 185 T HA 0.152 4.502 4.350 0.000 0.000 0.260 185 T C 1.079 175.764 174.700 -0.024 0.000 1.156 185 T CA 0.751 62.832 62.100 -0.032 0.000 1.072 185 T CB -0.108 68.741 68.868 -0.032 0.000 0.937 185 T HN 0.581 nan 8.240 nan 0.000 0.528 186 R N -0.105 120.380 120.500 -0.025 0.000 2.576 186 R HA 0.320 4.660 4.340 0.000 0.000 0.237 186 R C -0.288 175.998 176.300 -0.023 0.000 0.917 186 R CA -0.273 55.814 56.100 -0.021 0.000 1.002 186 R CB 0.893 31.179 30.300 -0.024 0.000 1.428 186 R HN 0.194 nan 8.270 nan 0.000 0.603 187 R N 0.234 120.716 120.500 -0.030 0.000 2.574 187 R HA 0.397 4.737 4.340 0.000 0.000 0.288 187 R C -1.749 174.537 176.300 -0.023 0.000 1.004 187 R CA -0.796 55.282 56.100 -0.037 0.000 0.895 187 R CB 2.033 32.291 30.300 -0.070 0.000 1.191 187 R HN -0.066 nan 8.270 nan 0.000 0.444 188 D N 0.273 120.669 120.400 -0.007 0.000 2.807 188 D HA 0.128 4.768 4.640 0.000 0.000 0.279 188 D C -1.140 175.175 176.300 0.025 0.000 1.247 188 D CA -0.285 53.725 54.000 0.018 0.000 0.749 188 D CB 1.759 42.562 40.800 0.005 0.000 1.264 188 D HN 0.421 nan 8.370 nan 0.000 0.421 189 S N -0.419 115.301 115.700 0.032 0.000 2.687 189 S HA 0.817 5.287 4.470 0.000 0.000 0.283 189 S C -0.040 174.556 174.600 -0.007 0.000 1.170 189 S CA -0.505 57.698 58.200 0.005 0.000 1.008 189 S CB 1.693 64.871 63.200 -0.037 0.000 1.026 189 S HN 0.654 nan 8.310 nan 0.000 0.541 190 c N -0.015 118.593 118.600 0.014 0.000 3.336 190 c HA 0.507 5.077 4.570 0.000 0.000 0.352 190 c C -0.580 173.548 174.090 0.064 0.000 1.567 190 c CA -0.550 55.799 56.329 0.034 0.000 1.328 190 c CB 1.427 43.964 42.510 0.045 0.000 1.922 190 c HN 1.049 nan 8.230 nan 0.000 0.439 191 Q N 0.319 120.168 119.800 0.082 0.000 2.269 191 Q HA 0.350 4.690 4.340 0.000 0.000 0.300 191 Q C 1.083 177.174 176.000 0.152 0.000 1.070 191 Q CA 1.759 57.631 55.803 0.115 0.000 0.957 191 Q CB 0.163 28.966 28.738 0.108 0.000 1.131 191 Q HN 1.424 nan 8.270 nan 0.000 0.377 192 G N 3.918 112.830 108.800 0.187 0.000 2.234 192 G HA2 -0.226 3.734 3.960 0.000 0.000 0.235 192 G HA3 -0.226 3.734 3.960 0.000 0.000 0.235 192 G C 0.418 175.494 174.900 0.294 0.000 0.997 192 G CA 0.246 45.508 45.100 0.270 0.000 0.623 192 G HN 0.748 nan 8.290 nan 0.000 0.514 193 D N 1.073 121.576 120.400 0.172 0.000 2.323 193 D HA 0.153 4.793 4.640 0.000 0.000 0.209 193 D C 1.408 177.753 176.300 0.075 0.000 0.973 193 D CA 0.796 54.864 54.000 0.114 0.000 0.874 193 D CB -0.020 40.808 40.800 0.046 0.000 0.930 193 D HN 0.371 nan 8.370 nan 0.000 0.521 194 S N -0.380 115.372 115.700 0.087 0.000 2.642 194 S HA 0.220 4.690 4.470 0.000 0.000 0.308 194 S C 1.584 176.166 174.600 -0.029 0.000 1.255 194 S CA 0.900 59.141 58.200 0.069 0.000 1.057 194 S CB 0.708 64.030 63.200 0.203 0.000 0.785 194 S HN 0.500 nan 8.310 nan 0.000 0.500 195 G N 2.357 111.124 108.800 -0.055 0.000 2.253 195 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 195 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 195 G C 0.463 175.354 174.900 -0.015 0.000 0.998 195 G CA 0.093 45.145 45.100 -0.080 0.000 0.621 195 G HN 1.139 nan 8.290 nan 0.000 0.524 196 G N 0.574 109.383 108.800 0.015 0.000 2.621 196 G HA2 0.629 4.590 3.960 0.000 0.000 0.271 196 G HA3 0.629 4.590 3.960 0.000 0.000 0.271 196 G C -2.393 172.539 174.900 0.053 0.000 1.236 196 G CA -0.313 44.813 45.100 0.043 0.000 0.958 196 G HN 0.377 nan 8.290 nan 0.000 0.512 197 P HA 0.418 nan 4.420 nan 0.000 0.290 197 P C -1.102 176.213 177.300 0.024 0.000 1.283 197 P CA -0.812 62.316 63.100 0.047 0.000 0.869 197 P CB 1.884 33.624 31.700 0.067 0.000 1.100 198 L N 3.624 124.846 121.223 -0.003 0.000 2.319 198 L HA 0.564 4.904 4.340 0.000 0.000 0.281 198 L C -0.950 175.846 176.870 -0.123 0.000 1.005 198 L CA -0.790 53.991 54.840 -0.098 0.000 0.828 198 L CB 1.067 42.955 42.059 -0.285 0.000 1.227 198 L HN 0.227 nan 8.230 nan 0.000 0.415 199 V N 1.895 121.800 119.914 -0.014 0.000 2.628 199 V HA 0.768 4.888 4.120 0.000 0.000 0.306 199 V C -0.349 175.990 176.094 0.409 0.000 1.045 199 V CA -0.612 61.776 62.300 0.147 0.000 0.905 199 V CB 1.175 33.137 31.823 0.231 0.000 0.997 199 V HN 0.862 nan 8.190 nan 0.000 0.436 200 c N 3.537 122.356 118.600 0.366 0.000 2.456 200 c HA 0.575 5.145 4.570 0.000 0.000 0.325 200 c C 0.125 174.391 174.090 0.293 0.000 1.217 200 c CA -0.811 55.747 56.329 0.382 0.000 1.687 200 c CB 1.425 44.103 42.510 0.280 0.000 2.270 200 c HN 0.989 nan 8.230 nan 0.000 0.499 201 K N 2.164 122.539 120.400 -0.042 0.000 2.250 201 K HA 0.511 4.831 4.320 0.000 0.000 0.280 201 K C -1.177 175.336 176.600 -0.145 0.000 1.098 201 K CA 0.015 56.039 56.287 -0.439 0.000 0.916 201 K CB 0.507 32.504 32.500 -0.839 0.000 1.209 201 K HN 0.590 nan 8.250 nan 0.000 0.461 202 V N 4.163 124.038 119.914 -0.064 0.000 2.409 202 V HA 0.108 4.228 4.120 0.000 0.000 0.291 202 V C 0.244 176.309 176.094 -0.050 0.000 1.020 202 V CA -0.927 61.358 62.300 -0.024 0.000 0.848 202 V CB 1.144 32.978 31.823 0.019 0.000 0.990 202 V HN 0.886 nan 8.190 nan 0.000 0.430 203 N N 3.639 122.307 118.700 -0.053 0.000 2.727 203 N HA -0.210 4.531 4.740 0.000 0.000 0.249 203 N C 1.119 176.595 175.510 -0.056 0.000 1.048 203 N CA 1.794 54.816 53.050 -0.046 0.000 0.714 203 N CB -0.966 37.501 38.487 -0.033 0.000 0.959 203 N HN 1.602 nan 8.380 nan 0.000 0.544 204 G N -2.846 105.897 108.800 -0.094 0.000 2.162 204 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 204 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 204 G C 0.157 174.987 174.900 -0.117 0.000 0.976 204 G CA 0.703 45.737 45.100 -0.110 0.000 0.655 204 G HN 0.645 nan 8.290 nan 0.000 0.533 205 T N -0.103 114.387 114.554 -0.107 0.000 2.841 205 T HA 0.488 4.838 4.350 0.000 0.000 0.283 205 T C -0.320 174.355 174.700 -0.041 0.000 1.000 205 T CA -0.471 61.611 62.100 -0.029 0.000 0.977 205 T CB 1.119 70.010 68.868 0.039 0.000 0.979 205 T HN 0.307 nan 8.240 nan 0.000 0.446 206 W N 3.365 124.745 121.300 0.134 0.000 2.303 206 W HA 0.521 5.181 4.660 0.000 0.000 0.318 206 W C -0.251 176.279 176.519 0.019 0.000 1.362 206 W CA -0.628 56.795 57.345 0.130 0.000 1.234 206 W CB 0.277 29.871 29.460 0.223 0.000 1.248 206 W HN 0.320 nan 8.180 nan 0.000 0.546 207 L N 2.493 123.890 121.223 0.291 0.000 2.354 207 L HA 0.346 4.686 4.340 0.000 0.000 0.269 207 L C 0.000 176.915 176.870 0.074 0.000 1.005 207 L CA -1.322 53.627 54.840 0.181 0.000 0.819 207 L CB 1.804 44.050 42.059 0.312 0.000 1.311 207 L HN 0.313 nan 8.230 nan 0.000 0.423 208 Q N 1.263 121.041 119.800 -0.037 0.000 2.344 208 Q HA 0.302 4.642 4.340 0.000 0.000 0.253 208 Q C 0.501 176.414 176.000 -0.145 0.000 1.050 208 Q CA 0.035 55.769 55.803 -0.115 0.000 0.912 208 Q CB 1.543 30.202 28.738 -0.132 0.000 1.258 208 Q HN 0.827 nan 8.270 nan 0.000 0.443 209 A N 3.563 126.124 122.820 -0.431 0.000 1.898 209 A HA 0.268 4.588 4.320 0.000 0.000 0.214 209 A C 0.848 178.250 177.584 -0.303 0.000 1.183 209 A CA 1.188 52.750 52.037 -0.792 0.000 0.622 209 A CB 0.062 18.126 19.000 -1.560 0.000 0.824 209 A HN 0.746 nan 8.150 nan 0.000 0.444 210 G N -2.433 106.249 108.800 -0.196 0.000 2.708 210 G HA2 0.507 4.467 3.960 0.000 0.000 0.289 210 G HA3 0.507 4.467 3.960 0.000 0.000 0.289 210 G C -1.674 173.294 174.900 0.114 0.000 1.416 210 G CA -0.260 44.838 45.100 -0.003 0.000 0.829 210 G HN 0.346 nan 8.290 nan 0.000 0.480 211 V N 0.632 120.657 119.914 0.186 0.000 2.487 211 V HA 0.335 4.455 4.120 0.000 0.000 0.298 211 V C 0.336 176.498 176.094 0.114 0.000 1.028 211 V CA -0.754 61.627 62.300 0.135 0.000 0.860 211 V CB 1.553 33.409 31.823 0.055 0.000 0.991 211 V HN 0.623 nan 8.190 nan 0.000 0.427 212 V N 4.158 124.091 119.914 0.031 0.000 2.506 212 V HA 0.016 4.137 4.120 0.000 0.000 0.296 212 V C 1.187 177.221 176.094 -0.100 0.000 1.004 212 V CA 1.416 63.562 62.300 -0.257 0.000 1.150 212 V CB 0.528 32.261 31.823 -0.150 0.000 0.911 212 V HN 1.098 nan 8.190 nan 0.000 0.476 213 S N 5.258 120.873 115.700 -0.141 0.000 3.066 213 S HA 0.330 4.800 4.470 0.000 0.000 0.235 213 S C 0.125 174.860 174.600 0.226 0.000 0.995 213 S CA 0.252 58.548 58.200 0.159 0.000 0.835 213 S CB 0.520 63.856 63.200 0.226 0.000 0.814 213 S HN 0.911 nan 8.310 nan 0.000 0.594 214 W N -0.160 121.043 121.300 -0.162 0.000 2.798 214 W HA 0.578 5.238 4.660 0.000 0.000 0.434 214 W C -0.565 175.894 176.519 -0.100 0.000 1.055 214 W CA -0.308 56.948 57.345 -0.147 0.000 1.205 214 W CB 0.228 29.597 29.460 -0.152 0.000 1.460 214 W HN 0.768 nan 8.180 nan 0.000 0.609 215 G N 0.277 109.098 108.800 0.036 0.000 2.347 215 G HA2 0.233 4.193 3.960 0.000 0.000 0.303 215 G HA3 0.233 4.193 3.960 0.000 0.000 0.303 215 G C -2.056 172.960 174.900 0.193 0.000 1.481 215 G CA -1.081 43.931 45.100 -0.147 0.000 0.914 215 G HN 0.494 nan 8.290 nan 0.000 0.638 216 E N 0.882 121.197 120.200 0.192 0.000 1.941 216 E HA 0.447 4.797 4.350 0.000 0.000 0.275 216 E C 1.072 177.697 176.600 0.041 0.000 1.113 216 E CA 0.708 57.192 56.400 0.139 0.000 0.878 216 E CB 0.801 30.556 29.700 0.092 0.000 1.070 216 E HN 1.582 nan 8.360 nan 0.000 0.399 217 G N 2.501 111.332 108.800 0.052 0.000 2.641 217 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 217 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 217 G C -0.362 174.544 174.900 0.010 0.000 1.315 217 G CA -0.285 44.831 45.100 0.025 0.000 0.907 217 G HN 0.633 nan 8.290 nan 0.000 0.572 218 c N -0.271 118.331 118.600 0.002 0.000 2.364 218 c HA 0.834 5.404 4.570 0.000 0.000 0.324 218 c C 1.128 175.211 174.090 -0.012 0.000 1.234 218 c CA 0.622 56.949 56.329 -0.003 0.000 1.417 218 c CB 0.264 42.779 42.510 0.010 0.000 2.101 218 c HN 2.655 nan 8.230 nan 0.000 0.466 219 A N 2.633 125.441 122.820 -0.021 0.000 2.872 219 A HA -0.219 4.101 4.320 0.000 0.000 0.273 219 A C 0.207 177.769 177.584 -0.037 0.000 1.442 219 A CA 0.932 52.953 52.037 -0.026 0.000 0.801 219 A CB -2.018 16.973 19.000 -0.016 0.000 1.031 219 A HN 0.908 nan 8.150 nan 0.000 0.582 220 Q N -0.547 119.221 119.800 -0.052 0.000 2.299 220 Q HA 0.411 4.751 4.340 0.000 0.000 0.246 220 Q C -2.315 173.630 176.000 -0.092 0.000 0.935 220 Q CA -1.890 53.872 55.803 -0.068 0.000 0.887 220 Q CB 0.448 29.139 28.738 -0.078 0.000 1.223 220 Q HN 0.357 nan 8.270 nan 0.000 0.439 221 P HA -0.070 nan 4.420 nan 0.000 0.264 221 P C -0.843 176.378 177.300 -0.132 0.000 1.193 221 P CA 0.607 63.654 63.100 -0.088 0.000 0.763 221 P CB 0.272 31.931 31.700 -0.069 0.000 0.810 222 N N 0.710 119.332 118.700 -0.130 0.000 2.753 222 N HA -0.200 4.540 4.740 0.000 0.000 0.251 222 N C -0.410 174.893 175.510 -0.344 0.000 1.097 222 N CA 0.393 53.341 53.050 -0.170 0.000 0.786 222 N CB -0.671 37.730 38.487 -0.143 0.000 1.137 222 N HN 0.370 nan 8.380 nan 0.000 0.566 223 R N -0.344 119.949 120.500 -0.345 0.000 2.681 223 R HA 0.287 4.627 4.340 0.000 0.000 0.277 223 R C -2.596 173.609 176.300 -0.159 0.000 1.563 223 R CA -1.377 54.384 56.100 -0.565 0.000 1.673 223 R CB 0.379 30.385 30.300 -0.490 0.000 1.258 223 R HN 0.197 nan 8.270 nan 0.000 0.650 224 P HA 0.030 nan 4.420 nan 0.000 0.271 224 P C 0.568 177.899 177.300 0.052 0.000 1.233 224 P CA -0.072 63.054 63.100 0.044 0.000 0.789 224 P CB 0.769 32.502 31.700 0.055 0.000 0.951 225 G N 0.854 109.673 108.800 0.032 0.000 2.432 225 G HA2 0.387 4.347 3.960 0.000 0.000 0.239 225 G HA3 0.387 4.347 3.960 0.000 0.000 0.239 225 G C -0.344 174.534 174.900 -0.037 0.000 1.291 225 G CA -0.419 44.664 45.100 -0.029 0.000 0.863 225 G HN 0.400 nan 8.290 nan 0.000 0.560 226 I N 1.047 121.397 120.570 -0.367 0.000 2.465 226 I HA 0.353 4.523 4.170 0.000 0.000 0.291 226 I C -1.101 174.809 176.117 -0.345 0.000 1.014 226 I CA -0.715 60.367 61.300 -0.364 0.000 1.093 226 I CB 2.024 39.461 38.000 -0.938 0.000 1.267 226 I HN 0.354 nan 8.210 nan 0.000 0.431 227 Y N 2.497 122.717 120.300 -0.132 0.000 2.524 227 Y HA 0.381 4.931 4.550 0.000 0.000 0.344 227 Y C 0.445 176.349 175.900 0.007 0.000 1.012 227 Y CA -1.030 57.044 58.100 -0.043 0.000 1.068 227 Y CB 1.932 40.355 38.460 -0.062 0.000 1.249 227 Y HN 0.367 nan 8.280 nan 0.000 0.468 228 T N 3.008 117.665 114.554 0.173 0.000 2.834 228 T HA 0.146 4.496 4.350 0.000 0.000 0.298 228 T C 0.188 174.990 174.700 0.170 0.000 0.966 228 T CA -0.453 61.733 62.100 0.144 0.000 1.141 228 T CB 0.023 68.929 68.868 0.063 0.000 0.905 228 T HN 0.402 nan 8.240 nan 0.000 0.535 229 R N 3.693 124.299 120.500 0.177 0.000 2.291 229 R HA 0.200 4.540 4.340 0.000 0.000 0.333 229 R C 0.961 177.415 176.300 0.258 0.000 1.082 229 R CA -0.271 55.934 56.100 0.176 0.000 0.948 229 R CB 0.036 30.424 30.300 0.148 0.000 1.009 229 R HN 0.516 nan 8.270 nan 0.000 0.460 230 V N 3.394 123.434 119.914 0.210 0.000 2.407 230 V HA -0.269 3.852 4.120 0.000 0.000 0.248 230 V C 2.347 178.593 176.094 0.254 0.000 1.055 230 V CA 2.416 64.856 62.300 0.233 0.000 1.049 230 V CB -0.512 31.397 31.823 0.145 0.000 0.662 230 V HN 0.978 nan 8.190 nan 0.000 0.455 231 T N -2.151 112.546 114.554 0.238 0.000 2.803 231 T HA -0.328 4.022 4.350 0.000 0.000 0.269 231 T C 1.843 176.625 174.700 0.138 0.000 1.052 231 T CA 1.909 64.121 62.100 0.186 0.000 1.136 231 T CB -0.693 68.281 68.868 0.175 0.000 0.864 231 T HN 0.487 nan 8.240 nan 0.000 0.467 232 Y N 1.273 121.564 120.300 -0.015 0.000 2.333 232 Y HA -0.051 4.499 4.550 0.000 0.000 0.290 232 Y C 1.170 176.831 175.900 -0.398 0.000 1.144 232 Y CA 0.841 58.795 58.100 -0.242 0.000 1.228 232 Y CB -0.189 38.040 38.460 -0.386 0.000 0.985 232 Y HN 0.311 nan 8.280 nan 0.000 0.542 233 Y N -1.506 118.958 120.300 0.273 0.000 2.584 233 Y HA 0.160 4.710 4.550 0.000 0.000 0.254 233 Y C 1.575 177.621 175.900 0.245 0.000 1.177 233 Y CA -0.395 57.873 58.100 0.279 0.000 1.216 233 Y CB -0.200 38.413 38.460 0.254 0.000 1.172 233 Y HN -0.005 nan 8.280 nan 0.000 0.529 234 L N -0.150 121.194 121.223 0.202 0.000 2.051 234 L HA -0.308 4.032 4.340 0.000 0.000 0.214 234 L C 1.741 178.638 176.870 0.045 0.000 1.076 234 L CA 1.609 56.474 54.840 0.041 0.000 0.758 234 L CB -0.201 41.897 42.059 0.064 0.000 0.890 234 L HN 0.246 nan 8.230 nan 0.000 0.433 235 D N -1.258 119.238 120.400 0.161 0.000 2.117 235 D HA -0.225 4.415 4.640 0.000 0.000 0.198 235 D C 1.653 178.097 176.300 0.239 0.000 0.982 235 D CA 1.082 55.196 54.000 0.189 0.000 0.828 235 D CB -0.292 40.594 40.800 0.143 0.000 0.967 235 D HN 0.418 nan 8.370 nan 0.000 0.464 236 W N 1.892 123.288 121.300 0.160 0.000 2.317 236 W HA -0.187 4.473 4.660 0.000 0.000 0.318 236 W C 2.165 178.802 176.519 0.197 0.000 1.227 236 W CA 1.458 58.929 57.345 0.211 0.000 1.269 236 W CB -0.549 29.146 29.460 0.392 0.000 1.155 236 W HN -0.126 nan 8.180 nan 0.000 0.484 237 I N -0.335 120.338 120.570 0.171 0.000 2.208 237 I HA -0.391 3.779 4.170 0.000 0.000 0.245 237 I C 2.263 178.231 176.117 -0.249 0.000 1.097 237 I CA 1.587 62.795 61.300 -0.154 0.000 1.363 237 I CB -0.885 37.043 38.000 -0.120 0.000 1.051 237 I HN 0.053 nan 8.210 nan 0.000 0.413 238 H N -1.212 117.805 119.070 -0.087 0.000 2.546 238 H HA -0.134 4.422 4.556 0.000 0.000 0.277 238 H C 1.888 177.070 175.328 -0.245 0.000 1.004 238 H CA 0.985 56.944 56.048 -0.149 0.000 1.231 238 H CB -0.520 29.201 29.762 -0.068 0.000 1.382 238 H HN 0.474 nan 8.280 nan 0.000 0.580 239 H N -0.756 118.138 119.070 -0.294 0.000 2.495 239 H HA -0.089 4.467 4.556 0.000 0.000 0.287 239 H C 0.896 175.729 175.328 -0.826 0.000 1.033 239 H CA 1.402 57.119 56.048 -0.552 0.000 1.307 239 H CB 0.262 29.606 29.762 -0.698 0.000 1.401 239 H HN 0.254 nan 8.280 nan 0.000 0.555 240 Y N -1.962 118.062 120.300 -0.460 0.000 2.638 240 Y HA 0.238 4.788 4.550 0.000 0.000 0.275 240 Y C 0.429 175.793 175.900 -0.893 0.000 1.122 240 Y CA -0.186 57.531 58.100 -0.640 0.000 1.266 240 Y CB 0.806 38.775 38.460 -0.818 0.000 1.317 240 Y HN -0.135 nan 8.280 nan 0.000 0.501 241 V N 4.782 124.253 119.914 -0.737 0.000 2.364 241 V HA 0.254 4.374 4.120 0.000 0.000 0.272 241 V C -2.115 173.737 176.094 -0.404 0.000 1.036 241 V CA -2.256 59.533 62.300 -0.852 0.000 0.880 241 V CB 0.507 31.921 31.823 -0.681 0.000 0.991 241 V HN -0.011 nan 8.190 nan 0.000 0.460 242 P HA 0.456 nan 4.420 nan 0.000 0.267 242 P C -0.243 177.018 177.300 -0.065 0.000 1.200 242 P CA 0.378 63.362 63.100 -0.193 0.000 0.772 242 P CB 0.590 32.210 31.700 -0.132 0.000 0.855 243 K N 0.000 120.367 120.400 -0.056 0.000 2.780 243 K HA 0.000 4.320 4.320 0.000 0.000 0.191 243 K CA 0.000 nan 56.287 nan 0.000 0.838 243 K CB 0.000 nan 32.500 nan 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543