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 2bs8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSFIGSTEN DVGPSQGSYS STHAMDNLPF VYNTGYNIGY QNANVWRIGG DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTN YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGNYLSTQGL SVHVRPVILK RNSSAQYSVQ KTSIGSIRMR DATA SEQUENCE PYNGSSAGSV QTTVNFSLNP FTLNDT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.951 176.094 -0.238 0.000 1.182 1 V CA 0.000 62.341 62.300 0.068 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 V N 4.947 124.689 119.914 -0.287 0.000 3.160 2 V HA 1.077 5.213 4.120 0.026 0.000 0.310 2 V C -0.744 175.273 176.094 -0.128 0.000 1.181 2 V CA 0.440 62.431 62.300 -0.515 0.000 1.047 2 V CB 2.756 34.142 31.823 -0.728 0.000 1.068 2 V HN 2.037 nan 8.190 nan 0.000 0.441 3 S N 2.629 118.323 115.700 -0.011 0.000 2.578 3 S HA 0.454 4.940 4.470 0.026 0.000 0.285 3 S C -1.358 173.380 174.600 0.230 0.000 1.126 3 S CA -0.496 57.768 58.200 0.106 0.000 0.878 3 S CB 0.951 64.171 63.200 0.035 0.000 1.091 3 S HN 1.253 nan 8.310 nan 0.000 0.450 4 F N 3.931 123.956 119.950 0.125 0.000 2.411 4 F HA 0.665 5.207 4.527 0.026 0.000 0.355 4 F C 0.822 176.590 175.800 -0.054 0.000 1.117 4 F CA -0.985 57.042 58.000 0.045 0.000 1.139 4 F CB 0.675 39.728 39.000 0.087 0.000 1.120 4 F HN 0.695 nan 8.300 nan 0.000 0.493 5 I N 2.762 122.789 120.570 -0.904 0.000 4.338 5 I HA 0.461 4.646 4.170 0.026 0.000 0.329 5 I C 0.973 176.617 176.117 -0.789 0.000 1.378 5 I CA -0.146 60.764 61.300 -0.651 0.000 1.170 5 I CB -0.150 37.657 38.000 -0.321 0.000 1.206 5 I HN 0.601 nan 8.210 nan 0.000 0.432 6 G N 1.236 109.249 108.800 -1.311 0.000 2.666 6 G HA2 0.433 4.408 3.960 0.026 0.000 0.207 6 G HA3 0.433 4.408 3.960 0.026 0.000 0.207 6 G C -0.508 174.116 174.900 -0.460 0.000 1.481 6 G CA -0.005 44.651 45.100 -0.739 0.000 1.071 6 G HN 0.215 nan 8.290 nan 0.000 0.572 7 S N -2.490 113.164 115.700 -0.077 0.000 2.538 7 S HA 0.441 4.927 4.470 0.026 0.000 0.288 7 S C 1.117 175.808 174.600 0.152 0.000 1.108 7 S CA 0.060 58.318 58.200 0.097 0.000 0.971 7 S CB 1.574 64.782 63.200 0.013 0.000 1.041 7 S HN 0.405 nan 8.310 nan 0.000 0.483 8 T N 2.737 117.375 114.554 0.141 0.000 2.720 8 T HA -0.025 4.341 4.350 0.026 0.000 0.268 8 T C 0.179 174.812 174.700 -0.112 0.000 1.037 8 T CA 1.449 63.544 62.100 -0.008 0.000 1.144 8 T CB -0.188 68.660 68.868 -0.033 0.000 0.864 8 T HN 0.597 nan 8.240 nan 0.000 0.444 9 E N 1.948 122.091 120.200 -0.096 0.000 2.187 9 E HA 0.431 4.797 4.350 0.026 0.000 0.268 9 E C -0.701 175.811 176.600 -0.148 0.000 0.896 9 E CA -0.433 55.890 56.400 -0.129 0.000 0.766 9 E CB 1.272 30.930 29.700 -0.069 0.000 1.142 9 E HN 0.275 nan 8.360 nan 0.000 0.408 10 N N 2.267 120.861 118.700 -0.177 0.000 2.430 10 N HA 0.186 4.941 4.740 0.026 0.000 0.290 10 N C -1.345 174.139 175.510 -0.042 0.000 1.063 10 N CA -0.566 52.332 53.050 -0.253 0.000 0.883 10 N CB 2.042 40.077 38.487 -0.754 0.000 1.465 10 N HN 0.278 nan 8.380 nan 0.000 0.493 11 D N 1.431 121.826 120.400 -0.009 0.000 2.317 11 D HA 0.122 4.778 4.640 0.026 0.000 0.252 11 D C 0.152 176.542 176.300 0.149 0.000 1.174 11 D CA 0.010 54.063 54.000 0.088 0.000 0.866 11 D CB 1.883 42.737 40.800 0.089 0.000 1.127 11 D HN 0.084 nan 8.370 nan 0.000 0.467 12 V N 2.485 122.499 119.914 0.166 0.000 2.455 12 V HA 0.492 4.627 4.120 0.026 0.000 0.273 12 V C 0.983 177.184 176.094 0.178 0.000 1.045 12 V CA 0.075 62.481 62.300 0.176 0.000 0.976 12 V CB 0.442 32.352 31.823 0.145 0.000 0.993 12 V HN 0.849 nan 8.190 nan 0.000 0.475 13 G N 7.020 115.920 108.800 0.166 0.000 2.731 13 G HA2 -0.105 3.871 3.960 0.026 0.000 0.686 13 G HA3 -0.105 3.871 3.960 0.026 0.000 0.686 13 G C -2.610 172.382 174.900 0.153 0.000 1.395 13 G CA -0.601 44.579 45.100 0.134 0.000 0.870 13 G HN 0.677 nan 8.290 nan 0.000 0.591 14 P HA 0.397 nan 4.420 nan 0.000 0.274 14 P C 0.164 177.542 177.300 0.130 0.000 1.237 14 P CA -0.222 62.948 63.100 0.118 0.000 0.793 14 P CB 1.099 32.853 31.700 0.090 0.000 0.977 15 S N 1.501 117.264 115.700 0.105 0.000 2.580 15 S HA 0.063 4.549 4.470 0.026 0.000 0.274 15 S C 0.585 175.230 174.600 0.076 0.000 1.329 15 S CA -0.292 57.969 58.200 0.102 0.000 1.036 15 S CB -0.053 63.191 63.200 0.075 0.000 0.919 15 S HN 0.514 nan 8.310 nan 0.000 0.515 16 Q N -1.184 118.664 119.800 0.080 0.000 2.481 16 Q HA -0.146 4.210 4.340 0.026 0.000 0.258 16 Q C 0.418 176.414 176.000 -0.007 0.000 0.961 16 Q CA 0.947 56.773 55.803 0.040 0.000 1.121 16 Q CB -2.228 26.521 28.738 0.019 0.000 1.503 16 Q HN 0.962 nan 8.270 nan 0.000 0.544 17 G N 0.748 109.543 108.800 -0.008 0.000 2.441 17 G HA2 0.308 4.284 3.960 0.026 0.000 0.243 17 G HA3 0.308 4.284 3.960 0.026 0.000 0.243 17 G C -0.286 174.295 174.900 -0.532 0.000 1.281 17 G CA 0.489 45.435 45.100 -0.258 0.000 0.854 17 G HN 0.124 nan 8.290 nan 0.000 0.560 18 S N 0.826 116.126 115.700 -0.667 0.000 2.473 18 S HA 0.706 5.192 4.470 0.026 0.000 0.307 18 S C -1.307 172.864 174.600 -0.714 0.000 1.094 18 S CA -0.710 57.170 58.200 -0.534 0.000 1.070 18 S CB 0.516 63.596 63.200 -0.200 0.000 1.019 18 S HN 0.412 nan 8.310 nan 0.000 0.480 19 Y N 1.597 121.904 120.300 0.012 0.000 2.462 19 Y HA 0.691 5.257 4.550 0.028 0.000 0.346 19 Y C 0.395 176.377 175.900 0.138 0.000 0.976 19 Y CA -0.942 57.160 58.100 0.002 0.000 1.044 19 Y CB 2.046 40.407 38.460 -0.165 0.000 1.230 19 Y HN 0.594 nan 8.280 nan 0.000 0.455 20 S N 1.247 117.192 115.700 0.408 0.000 2.568 20 S HA 0.844 5.330 4.470 0.026 0.000 0.293 20 S C -1.214 173.650 174.600 0.441 0.000 1.089 20 S CA -0.434 58.015 58.200 0.414 0.000 0.945 20 S CB 1.484 64.817 63.200 0.221 0.000 1.077 20 S HN 0.661 nan 8.310 nan 0.000 0.485 21 S N 0.963 116.838 115.700 0.293 0.000 2.562 21 S HA 0.478 4.964 4.470 0.026 0.000 0.274 21 S C 0.058 174.673 174.600 0.025 0.000 1.160 21 S CA -0.026 58.205 58.200 0.052 0.000 0.933 21 S CB 1.152 64.126 63.200 -0.377 0.000 1.100 21 S HN 0.965 nan 8.310 nan 0.000 0.468 22 T N 0.940 115.510 114.554 0.027 0.000 3.044 22 T HA 0.200 4.566 4.350 0.026 0.000 0.260 22 T C 1.356 176.040 174.700 -0.027 0.000 1.019 22 T CA 0.025 62.124 62.100 -0.003 0.000 0.921 22 T CB -0.288 68.582 68.868 0.003 0.000 1.053 22 T HN 0.714 nan 8.240 nan 0.000 0.533 23 H N 3.289 122.289 119.070 -0.117 0.000 3.546 23 H HA 0.261 4.833 4.556 0.026 0.000 0.302 23 H C 0.399 175.580 175.328 -0.245 0.000 0.982 23 H CA 1.909 57.879 56.048 -0.129 0.000 0.957 23 H CB -0.547 29.209 29.762 -0.010 0.000 1.721 23 H HN 0.560 nan 8.280 nan 0.000 1.052 24 A N -0.326 122.503 122.820 0.015 0.000 2.500 24 A HA 0.428 4.763 4.320 0.026 0.000 0.291 24 A C -0.261 176.862 177.584 -0.768 0.000 1.048 24 A CA -0.318 51.593 52.037 -0.212 0.000 0.791 24 A CB 0.545 19.587 19.000 0.071 0.000 1.309 24 A HN 0.497 nan 8.150 nan 0.000 0.397 25 M N 1.405 120.652 119.600 -0.587 0.000 2.692 25 M HA 0.200 4.696 4.480 0.026 0.000 0.372 25 M C 0.088 176.287 176.300 -0.168 0.000 1.192 25 M CA -0.171 54.824 55.300 -0.508 0.000 0.928 25 M CB 0.363 32.725 32.600 -0.397 0.000 1.366 25 M HN 0.706 nan 8.290 nan 0.000 0.517 26 D N 2.689 123.014 120.400 -0.126 0.000 2.092 26 D HA -0.121 4.535 4.640 0.026 0.000 0.193 26 D C 0.615 176.907 176.300 -0.014 0.000 0.994 26 D CA 1.358 55.329 54.000 -0.049 0.000 0.828 26 D CB -0.004 40.774 40.800 -0.037 0.000 0.963 26 D HN 0.565 nan 8.370 nan 0.000 0.450 27 N N 1.071 119.769 118.700 -0.004 0.000 2.955 27 N HA 0.168 4.923 4.740 0.026 0.000 0.242 27 N C -0.332 175.204 175.510 0.044 0.000 1.123 27 N CA -0.332 52.731 53.050 0.021 0.000 0.949 27 N CB 0.697 39.197 38.487 0.022 0.000 1.214 27 N HN 0.084 nan 8.380 nan 0.000 0.504 28 L N 0.603 121.857 121.223 0.052 0.000 2.492 28 L HA 0.167 4.523 4.340 0.026 0.000 0.280 28 L C -1.750 175.154 176.870 0.056 0.000 1.240 28 L CA -1.318 53.568 54.840 0.077 0.000 0.831 28 L CB -0.469 41.633 42.059 0.073 0.000 1.100 28 L HN 0.242 nan 8.230 nan 0.000 0.505 29 P HA 0.218 nan 4.420 nan 0.000 0.275 29 P C -1.065 176.312 177.300 0.129 0.000 1.228 29 P CA -0.176 62.965 63.100 0.069 0.000 0.786 29 P CB 0.591 32.304 31.700 0.023 0.000 0.927 30 F N 2.600 122.529 119.950 -0.036 0.000 2.546 30 F HA 0.588 5.132 4.527 0.027 0.000 0.320 30 F C -1.303 174.483 175.800 -0.023 0.000 1.076 30 F CA -1.013 56.950 58.000 -0.062 0.000 0.928 30 F CB 1.506 40.455 39.000 -0.086 0.000 1.189 30 F HN -0.006 nan 8.300 nan 0.000 0.465 31 V N 5.791 125.076 119.914 -1.048 0.000 2.409 31 V HA 0.256 4.392 4.120 0.026 0.000 0.290 31 V C -0.894 174.611 176.094 -0.981 0.000 1.017 31 V CA -0.959 60.919 62.300 -0.703 0.000 0.841 31 V CB 0.735 32.362 31.823 -0.327 0.000 1.003 31 V HN 0.630 nan 8.190 nan 0.000 0.426 32 Y N 2.595 122.466 120.300 -0.715 0.000 2.597 32 Y HA 0.011 4.577 4.550 0.026 0.000 0.336 32 Y C 1.213 176.913 175.900 -0.333 0.000 1.216 32 Y CA 0.463 58.300 58.100 -0.438 0.000 1.463 32 Y CB 0.340 38.682 38.460 -0.196 0.000 1.303 32 Y HN 0.695 nan 8.280 nan 0.000 0.576 33 N N 1.409 120.031 118.700 -0.129 0.000 2.955 33 N HA 0.073 4.828 4.740 0.026 0.000 0.242 33 N C -0.136 175.284 175.510 -0.151 0.000 1.123 33 N CA -0.131 52.828 53.050 -0.152 0.000 0.949 33 N CB 0.211 38.617 38.487 -0.134 0.000 1.214 33 N HN 0.769 nan 8.380 nan 0.000 0.504 34 T N -0.270 114.160 114.554 -0.207 0.000 3.235 34 T HA 0.316 4.682 4.350 0.026 0.000 0.251 34 T C 1.255 175.737 174.700 -0.363 0.000 1.060 34 T CA 0.093 62.031 62.100 -0.270 0.000 0.949 34 T CB 0.159 68.760 68.868 -0.444 0.000 1.020 34 T HN 0.550 nan 8.240 nan 0.000 0.564 35 G N 2.072 110.601 108.800 -0.452 0.000 2.583 35 G HA2 -0.319 3.657 3.960 0.026 0.000 0.292 35 G HA3 -0.319 3.657 3.960 0.026 0.000 0.292 35 G C -0.016 174.322 174.900 -0.937 0.000 1.203 35 G CA 0.407 45.074 45.100 -0.722 0.000 0.987 35 G HN 0.504 nan 8.290 nan 0.000 0.554 36 Y N 1.975 121.861 120.300 -0.691 0.000 2.658 36 Y HA 0.329 4.894 4.550 0.026 0.000 0.276 36 Y C 2.217 177.727 175.900 -0.650 0.000 1.167 36 Y CA -0.048 57.520 58.100 -0.887 0.000 1.230 36 Y CB 0.056 37.819 38.460 -1.162 0.000 1.144 36 Y HN 0.339 nan 8.280 nan 0.000 0.529 37 N N 0.777 119.274 118.700 -0.339 0.000 2.309 37 N HA -0.020 4.736 4.740 0.026 0.000 0.182 37 N C 0.273 175.688 175.510 -0.158 0.000 1.018 37 N CA 0.954 53.866 53.050 -0.230 0.000 0.876 37 N CB 0.308 38.682 38.487 -0.188 0.000 0.972 37 N HN 0.327 nan 8.380 nan 0.000 0.434 38 I N 1.094 121.552 120.570 -0.187 0.000 2.282 38 I HA 0.377 4.563 4.170 0.026 0.000 0.290 38 I C 0.769 176.921 176.117 0.059 0.000 1.090 38 I CA -0.493 60.745 61.300 -0.104 0.000 1.231 38 I CB 0.830 38.674 38.000 -0.260 0.000 1.434 38 I HN -0.051 nan 8.210 nan 0.000 0.487 39 G N 4.718 113.594 108.800 0.127 0.000 2.348 39 G HA2 0.369 4.345 3.960 0.026 0.000 0.296 39 G HA3 0.369 4.345 3.960 0.026 0.000 0.296 39 G C -2.405 172.671 174.900 0.292 0.000 1.258 39 G CA -0.411 44.832 45.100 0.238 0.000 0.868 39 G HN 0.238 nan 8.290 nan 0.000 0.488 40 Y N 0.277 120.643 120.300 0.109 0.000 2.479 40 Y HA 0.754 5.321 4.550 0.028 0.000 0.338 40 Y C -0.955 174.855 175.900 -0.149 0.000 1.055 40 Y CA -0.744 57.358 58.100 0.004 0.000 1.023 40 Y CB 2.413 40.818 38.460 -0.092 0.000 1.287 40 Y HN 0.689 nan 8.280 nan 0.000 0.447 41 Q N 5.255 124.397 119.800 -1.096 0.000 2.275 41 Q HA 0.357 4.713 4.340 0.026 0.000 0.258 41 Q C -2.148 173.306 176.000 -0.910 0.000 0.960 41 Q CA -0.597 54.639 55.803 -0.945 0.000 0.801 41 Q CB 1.297 29.600 28.738 -0.726 0.000 1.302 41 Q HN 0.692 nan 8.270 nan 0.000 0.433 42 N N 2.701 121.011 118.700 -0.651 0.000 2.609 42 N HA 0.302 5.058 4.740 0.026 0.000 0.268 42 N C -0.537 174.865 175.510 -0.179 0.000 1.106 42 N CA 0.116 52.973 53.050 -0.322 0.000 0.823 42 N CB 1.674 40.112 38.487 -0.082 0.000 1.263 42 N HN 0.683 nan 8.380 nan 0.000 0.533 43 A N 2.700 125.420 122.820 -0.167 0.000 2.239 43 A HA 0.053 4.389 4.320 0.026 0.000 0.209 43 A C 0.075 177.629 177.584 -0.050 0.000 1.171 43 A CA 0.438 52.409 52.037 -0.110 0.000 0.768 43 A CB -0.207 18.723 19.000 -0.117 0.000 0.790 43 A HN 0.575 nan 8.150 nan 0.000 0.478 44 N N -0.332 118.327 118.700 -0.069 0.000 2.690 44 N HA 0.326 5.082 4.740 0.026 0.000 0.255 44 N C -0.086 175.330 175.510 -0.156 0.000 1.195 44 N CA -0.111 52.899 53.050 -0.068 0.000 0.790 44 N CB 1.795 40.240 38.487 -0.070 0.000 1.216 44 N HN -0.021 nan 8.380 nan 0.000 0.528 45 V N -0.773 119.022 119.914 -0.198 0.000 3.484 45 V HA 0.342 4.478 4.120 0.026 0.000 0.252 45 V C -0.322 175.329 176.094 -0.738 0.000 1.282 45 V CA 0.517 62.484 62.300 -0.554 0.000 1.104 45 V CB 0.811 32.216 31.823 -0.696 0.000 0.868 45 V HN 0.500 nan 8.190 nan 0.000 0.457 46 W N 0.823 122.133 121.300 0.016 0.000 2.900 46 W HA 0.547 5.221 4.660 0.024 0.000 0.336 46 W C -0.252 176.244 176.519 -0.038 0.000 1.064 46 W CA -0.933 56.416 57.345 0.007 0.000 1.237 46 W CB 1.637 31.136 29.460 0.065 0.000 1.391 46 W HN -0.037 nan 8.180 nan 0.000 0.468 47 R N 4.415 124.978 120.500 0.105 0.000 2.297 47 R HA 0.614 4.970 4.340 0.026 0.000 0.308 47 R C -0.300 175.946 176.300 -0.089 0.000 1.029 47 R CA -0.144 55.970 56.100 0.023 0.000 0.929 47 R CB 0.841 31.137 30.300 -0.007 0.000 1.046 47 R HN 0.623 nan 8.270 nan 0.000 0.461 48 I N 0.134 120.640 120.570 -0.107 0.000 2.934 48 I HA 0.891 5.076 4.170 0.026 0.000 0.306 48 I C -0.675 175.355 176.117 -0.145 0.000 1.110 48 I CA -0.907 60.216 61.300 -0.294 0.000 1.019 48 I CB 2.658 40.435 38.000 -0.372 0.000 1.227 48 I HN 0.707 nan 8.210 nan 0.000 0.434 49 G N 1.024 109.746 108.800 -0.130 0.000 2.646 49 G HA2 0.543 4.519 3.960 0.026 0.000 0.291 49 G HA3 0.543 4.519 3.960 0.026 0.000 0.291 49 G C -0.065 174.809 174.900 -0.044 0.000 1.445 49 G CA -0.393 44.662 45.100 -0.074 0.000 0.814 49 G HN 1.602 nan 8.290 nan 0.000 0.495 50 G N -1.133 107.597 108.800 -0.115 0.000 2.333 50 G HA2 0.323 4.299 3.960 0.026 0.000 0.296 50 G HA3 0.323 4.299 3.960 0.026 0.000 0.296 50 G C 1.642 176.461 174.900 -0.135 0.000 1.059 50 G CA 1.330 46.362 45.100 -0.114 0.000 1.050 50 G HN 2.741 nan 8.290 nan 0.000 0.508 51 G N -1.120 107.548 108.800 -0.219 0.000 2.189 51 G HA2 -0.211 3.765 3.960 0.026 0.000 0.267 51 G HA3 -0.211 3.765 3.960 0.026 0.000 0.267 51 G C 0.608 175.355 174.900 -0.255 0.000 0.975 51 G CA 0.555 45.513 45.100 -0.236 0.000 0.644 51 G HN 1.849 nan 8.290 nan 0.000 0.537 52 F N 1.525 121.276 119.950 -0.332 0.000 2.612 52 F HA 0.322 4.863 4.527 0.024 0.000 0.389 52 F C 1.109 176.623 175.800 -0.478 0.000 1.055 52 F CA 0.395 58.190 58.000 -0.341 0.000 1.232 52 F CB 0.234 39.072 39.000 -0.270 0.000 1.044 52 F HN 0.218 nan 8.300 nan 0.000 0.560 53 c N 6.869 125.114 118.600 -0.592 0.000 2.322 53 c HA 0.712 5.298 4.570 0.026 0.000 0.324 53 c C -0.063 173.769 174.090 -0.430 0.000 1.284 53 c CA -1.051 54.866 56.329 -0.686 0.000 1.606 53 c CB 0.681 42.431 42.510 -1.268 0.000 2.251 53 c HN 0.690 nan 8.230 nan 0.000 0.502 54 V N 3.316 123.199 119.914 -0.051 0.000 2.925 54 V HA 0.977 5.113 4.120 0.026 0.000 0.311 54 V C 0.014 176.282 176.094 0.291 0.000 1.104 54 V CA 0.344 62.766 62.300 0.202 0.000 0.954 54 V CB 2.146 34.080 31.823 0.185 0.000 1.022 54 V HN 1.063 nan 8.190 nan 0.000 0.427 55 G N 4.237 113.117 108.800 0.132 0.000 3.108 55 G HA2 0.772 4.747 3.960 0.026 0.000 0.268 55 G HA3 0.772 4.747 3.960 0.026 0.000 0.268 55 G C -1.691 173.251 174.900 0.070 0.000 1.361 55 G CA -0.885 44.154 45.100 -0.101 0.000 1.047 55 G HN 0.824 nan 8.290 nan 0.000 0.540 56 L N 0.267 121.567 121.223 0.128 0.000 2.438 56 L HA 0.400 4.756 4.340 0.026 0.000 0.270 56 L C -1.519 175.477 176.870 0.209 0.000 0.972 56 L CA -0.741 54.246 54.840 0.246 0.000 0.831 56 L CB 2.477 44.815 42.059 0.464 0.000 1.273 56 L HN 0.411 nan 8.230 nan 0.000 0.405 57 D N 1.259 121.778 120.400 0.199 0.000 2.198 57 D HA 0.703 5.359 4.640 0.026 0.000 0.247 57 D C -0.139 176.497 176.300 0.560 0.000 1.010 57 D CA 0.051 54.227 54.000 0.294 0.000 0.880 57 D CB 2.363 43.219 40.800 0.093 0.000 1.209 57 D HN 0.623 nan 8.370 nan 0.000 0.451 58 G N 0.607 109.745 108.800 0.565 0.000 2.619 58 G HA2 0.650 4.625 3.960 0.026 0.000 0.296 58 G HA3 0.650 4.625 3.960 0.026 0.000 0.296 58 G C -1.457 173.489 174.900 0.077 0.000 1.334 58 G CA -0.722 44.615 45.100 0.394 0.000 0.934 58 G HN 0.378 nan 8.290 nan 0.000 0.476 59 K N 0.896 121.123 120.400 -0.289 0.000 2.587 59 K HA 0.444 4.780 4.320 0.026 0.000 0.256 59 K C -1.549 174.806 176.600 -0.410 0.000 0.974 59 K CA -0.549 55.408 56.287 -0.549 0.000 0.855 59 K CB 2.268 33.940 32.500 -1.380 0.000 1.292 59 K HN 0.360 nan 8.250 nan 0.000 0.444 60 V N 3.849 123.545 119.914 -0.363 0.000 2.481 60 V HA 0.166 4.302 4.120 0.026 0.000 0.286 60 V C 0.303 176.179 176.094 -0.363 0.000 1.042 60 V CA -0.316 61.729 62.300 -0.425 0.000 0.928 60 V CB 1.564 32.889 31.823 -0.830 0.000 0.986 60 V HN 0.847 nan 8.190 nan 0.000 0.462 61 D N 2.191 122.427 120.400 -0.272 0.000 2.324 61 D HA 0.154 4.810 4.640 0.026 0.000 0.212 61 D C 0.887 177.112 176.300 -0.124 0.000 0.984 61 D CA 0.339 54.231 54.000 -0.180 0.000 0.885 61 D CB 0.232 40.953 40.800 -0.132 0.000 0.996 61 D HN 0.373 nan 8.370 nan 0.000 0.505 62 L N 3.485 124.625 121.223 -0.137 0.000 2.573 62 L HA 0.030 4.386 4.340 0.026 0.000 0.290 62 L C -1.850 175.056 176.870 0.061 0.000 1.247 62 L CA -0.913 53.907 54.840 -0.034 0.000 0.876 62 L CB -0.431 41.623 42.059 -0.009 0.000 1.123 62 L HN -0.088 nan 8.230 nan 0.000 0.505 63 P HA 0.013 nan 4.420 nan 0.000 0.269 63 P C -0.611 176.787 177.300 0.163 0.000 1.209 63 P CA -0.270 62.890 63.100 0.100 0.000 0.776 63 P CB 0.899 32.630 31.700 0.053 0.000 0.876 64 V N 4.047 124.030 119.914 0.114 0.000 2.338 64 V HA -0.007 4.129 4.120 0.026 0.000 0.255 64 V C 1.686 177.765 176.094 -0.025 0.000 1.082 64 V CA -0.039 62.270 62.300 0.015 0.000 0.951 64 V CB 0.296 32.106 31.823 -0.023 0.000 1.102 64 V HN 0.421 nan 8.190 nan 0.000 0.489 65 V N 2.026 121.920 119.914 -0.034 0.000 3.630 65 V HA 0.625 4.761 4.120 0.026 0.000 0.273 65 V C 0.991 177.053 176.094 -0.053 0.000 1.248 65 V CA 0.881 63.165 62.300 -0.027 0.000 1.170 65 V CB -1.119 30.699 31.823 -0.009 0.000 0.899 65 V HN 0.931 nan 8.190 nan 0.000 0.457 66 G N -0.770 107.974 108.800 -0.093 0.000 2.404 66 G HA2 0.432 4.408 3.960 0.026 0.000 0.253 66 G HA3 0.432 4.408 3.960 0.026 0.000 0.253 66 G C -1.045 173.767 174.900 -0.147 0.000 1.253 66 G CA 0.101 45.143 45.100 -0.096 0.000 0.917 66 G HN 0.836 nan 8.290 nan 0.000 0.480 67 S N -0.746 114.877 115.700 -0.128 0.000 2.562 67 S HA 0.583 5.069 4.470 0.026 0.000 0.274 67 S C -1.774 172.756 174.600 -0.117 0.000 1.160 67 S CA -0.571 57.540 58.200 -0.149 0.000 0.933 67 S CB 1.373 64.502 63.200 -0.119 0.000 1.100 67 S HN 1.256 nan 8.310 nan 0.000 0.468 68 L N 4.016 125.157 121.223 -0.136 0.000 2.341 68 L HA 0.553 4.909 4.340 0.026 0.000 0.278 68 L C -0.317 176.498 176.870 -0.092 0.000 1.005 68 L CA 0.310 55.091 54.840 -0.099 0.000 0.818 68 L CB 1.171 43.170 42.059 -0.100 0.000 1.259 68 L HN 0.961 nan 8.230 nan 0.000 0.418 69 D N 4.650 125.015 120.400 -0.058 0.000 2.733 69 D HA -0.226 4.430 4.640 0.026 0.000 0.228 69 D C 1.192 177.460 176.300 -0.054 0.000 1.182 69 D CA 1.336 55.310 54.000 -0.042 0.000 0.620 69 D CB -0.599 40.188 40.800 -0.021 0.000 1.027 69 D HN 1.130 nan 8.370 nan 0.000 0.415 70 G N -0.302 108.458 108.800 -0.067 0.000 2.176 70 G HA2 -0.344 3.632 3.960 0.026 0.000 0.253 70 G HA3 -0.344 3.632 3.960 0.026 0.000 0.253 70 G C 0.135 174.970 174.900 -0.108 0.000 0.979 70 G CA 0.623 45.681 45.100 -0.069 0.000 0.641 70 G HN 0.616 nan 8.290 nan 0.000 0.530 71 Q N 0.265 119.975 119.800 -0.150 0.000 2.348 71 Q HA 0.681 5.036 4.340 0.026 0.000 0.271 71 Q C -0.513 175.320 176.000 -0.278 0.000 1.067 71 Q CA -0.512 55.154 55.803 -0.228 0.000 0.839 71 Q CB 1.380 29.937 28.738 -0.302 0.000 1.354 71 Q HN 0.153 nan 8.270 nan 0.000 0.447 72 S N 3.126 118.595 115.700 -0.386 0.000 2.430 72 S HA 0.370 4.856 4.470 0.026 0.000 0.289 72 S C -0.096 173.980 174.600 -0.872 0.000 1.143 72 S CA -0.470 57.364 58.200 -0.609 0.000 1.067 72 S CB 0.167 62.931 63.200 -0.727 0.000 0.964 72 S HN 0.478 nan 8.310 nan 0.000 0.485 73 I N 4.415 124.657 120.570 -0.546 0.000 2.436 73 I HA 0.130 4.316 4.170 0.026 0.000 0.289 73 I C -0.801 175.058 176.117 -0.429 0.000 1.083 73 I CA -0.153 60.919 61.300 -0.381 0.000 1.372 73 I CB 0.126 38.011 38.000 -0.192 0.000 1.408 73 I HN 0.544 nan 8.210 nan 0.000 0.516 74 Y N 4.735 125.009 120.300 -0.043 0.000 2.330 74 Y HA 0.545 5.110 4.550 0.025 0.000 0.336 74 Y C 0.895 176.789 175.900 -0.010 0.000 1.036 74 Y CA -0.703 57.380 58.100 -0.029 0.000 1.125 74 Y CB 1.432 39.874 38.460 -0.030 0.000 1.194 74 Y HN 0.552 nan 8.280 nan 0.000 0.469 75 G N 2.186 111.065 108.800 0.130 0.000 2.451 75 G HA2 0.539 4.515 3.960 0.026 0.000 0.303 75 G HA3 0.539 4.515 3.960 0.026 0.000 0.303 75 G C -0.031 174.913 174.900 0.073 0.000 1.166 75 G CA -0.522 44.626 45.100 0.078 0.000 0.884 75 G HN 0.729 nan 8.290 nan 0.000 0.514 76 L N -0.436 120.817 121.223 0.051 0.000 2.769 76 L HA 0.288 4.644 4.340 0.026 0.000 0.175 76 L C 1.370 178.254 176.870 0.024 0.000 1.099 76 L CA 0.354 55.214 54.840 0.033 0.000 0.876 76 L CB 0.292 42.364 42.059 0.022 0.000 1.498 76 L HN 0.677 nan 8.230 nan 0.000 0.499 77 T N -3.575 110.996 114.554 0.028 0.000 2.932 77 T HA 0.268 4.634 4.350 0.026 0.000 0.289 77 T C 0.751 175.479 174.700 0.047 0.000 1.039 77 T CA -0.663 61.457 62.100 0.034 0.000 1.024 77 T CB 2.162 71.055 68.868 0.042 0.000 1.090 77 T HN 0.049 nan 8.240 nan 0.000 0.496 78 E N 1.448 121.677 120.200 0.048 0.000 2.113 78 E HA -0.271 4.094 4.350 0.026 0.000 0.210 78 E C 1.742 178.384 176.600 0.069 0.000 1.040 78 E CA 2.449 58.881 56.400 0.052 0.000 0.847 78 E CB -0.165 29.566 29.700 0.052 0.000 0.755 78 E HN 0.990 nan 8.360 nan 0.000 0.459 79 E N 0.182 120.447 120.200 0.107 0.000 2.474 79 E HA 0.129 4.495 4.350 0.026 0.000 0.194 79 E C 0.337 176.979 176.600 0.069 0.000 1.041 79 E CA 0.078 56.562 56.400 0.141 0.000 0.874 79 E CB 0.541 30.426 29.700 0.309 0.000 0.914 79 E HN -0.076 nan 8.360 nan 0.000 0.498 80 V N 0.839 120.787 119.914 0.056 0.000 2.604 80 V HA 0.681 4.817 4.120 0.026 0.000 0.305 80 V C 0.284 176.394 176.094 0.028 0.000 1.043 80 V CA -0.360 61.946 62.300 0.010 0.000 0.888 80 V CB 1.688 33.524 31.823 0.021 0.000 0.995 80 V HN 0.311 nan 8.190 nan 0.000 0.429 81 G N 3.040 111.855 108.800 0.026 0.000 2.921 81 G HA2 0.903 4.879 3.960 0.026 0.000 0.291 81 G HA3 0.903 4.879 3.960 0.026 0.000 0.291 81 G C -1.723 173.218 174.900 0.068 0.000 1.370 81 G CA -0.717 44.410 45.100 0.045 0.000 0.847 81 G HN 0.624 nan 8.290 nan 0.000 0.532 82 L N -1.068 120.202 121.223 0.078 0.000 2.653 82 L HA 0.449 4.805 4.340 0.026 0.000 0.257 82 L C -1.103 175.816 176.870 0.081 0.000 0.969 82 L CA -0.651 54.251 54.840 0.104 0.000 0.869 82 L CB 2.350 44.507 42.059 0.163 0.000 1.439 82 L HN 0.306 nan 8.230 nan 0.000 0.414 83 L N 2.916 124.193 121.223 0.090 0.000 2.264 83 L HA 0.560 4.916 4.340 0.026 0.000 0.289 83 L C -0.644 176.271 176.870 0.075 0.000 1.044 83 L CA -0.235 54.598 54.840 -0.012 0.000 0.807 83 L CB 1.303 43.418 42.059 0.092 0.000 1.192 83 L HN 0.394 nan 8.230 nan 0.000 0.425 84 I N 2.597 123.146 120.570 -0.034 0.000 2.441 84 I HA 0.383 4.568 4.170 0.026 0.000 0.295 84 I C -0.746 175.295 176.117 -0.126 0.000 0.994 84 I CA -0.482 60.852 61.300 0.057 0.000 1.144 84 I CB 1.880 39.947 38.000 0.111 0.000 1.314 84 I HN 0.486 nan 8.210 nan 0.000 0.445 85 W N 6.634 127.833 121.300 -0.168 0.000 2.819 85 W HA 0.642 5.316 4.660 0.023 0.000 0.337 85 W C -0.689 175.805 176.519 -0.042 0.000 1.077 85 W CA -0.646 56.632 57.345 -0.112 0.000 1.226 85 W CB 2.245 31.579 29.460 -0.209 0.000 1.419 85 W HN 0.226 nan 8.180 nan 0.000 0.502 86 M N 1.535 121.270 119.600 0.226 0.000 2.520 86 M HA 0.682 5.178 4.480 0.026 0.000 0.283 86 M C 0.117 176.528 176.300 0.185 0.000 1.237 86 M CA -0.360 55.038 55.300 0.165 0.000 0.885 86 M CB 2.935 35.629 32.600 0.157 0.000 1.727 86 M HN 0.597 nan 8.290 nan 0.000 0.468 87 G N 0.731 109.629 108.800 0.163 0.000 2.398 87 G HA2 0.130 4.106 3.960 0.026 0.000 0.251 87 G HA3 0.130 4.106 3.960 0.026 0.000 0.251 87 G C -2.053 172.888 174.900 0.068 0.000 1.277 87 G CA -0.693 44.504 45.100 0.161 0.000 0.927 87 G HN 0.656 nan 8.290 nan 0.000 0.477 88 D N -0.720 119.616 120.400 -0.107 0.000 2.380 88 D HA 0.502 5.158 4.640 0.026 0.000 0.254 88 D C 2.052 178.179 176.300 -0.287 0.000 1.288 88 D CA 0.822 54.614 54.000 -0.346 0.000 1.008 88 D CB 0.524 40.697 40.800 -1.045 0.000 1.099 88 D HN 0.363 nan 8.370 nan 0.000 0.537 89 T N -0.079 114.289 114.554 -0.310 0.000 2.428 89 T HA -0.234 4.132 4.350 0.026 0.000 0.248 89 T C 0.245 174.732 174.700 -0.354 0.000 1.284 89 T CA 1.285 63.205 62.100 -0.301 0.000 1.217 89 T CB -0.984 67.734 68.868 -0.251 0.000 0.864 89 T HN 0.498 nan 8.240 nan 0.000 0.402 90 N N 1.167 119.692 118.700 -0.292 0.000 2.236 90 N HA -0.069 4.687 4.740 0.026 0.000 0.274 90 N C 0.351 175.691 175.510 -0.283 0.000 1.339 90 N CA -0.102 52.799 53.050 -0.248 0.000 0.845 90 N CB 0.119 38.495 38.487 -0.184 0.000 1.091 90 N HN 0.348 nan 8.380 nan 0.000 0.489 91 Y N 1.666 121.716 120.300 -0.418 0.000 2.139 91 Y HA -0.306 4.259 4.550 0.024 0.000 0.282 91 Y C 2.439 177.950 175.900 -0.649 0.000 1.179 91 Y CA 1.364 59.072 58.100 -0.653 0.000 1.161 91 Y CB -0.015 37.722 38.460 -1.206 0.000 0.970 91 Y HN 0.563 nan 8.280 nan 0.000 0.511 92 S N -0.306 115.181 115.700 -0.356 0.000 2.465 92 S HA -0.142 4.344 4.470 0.026 0.000 0.241 92 S C 1.590 176.182 174.600 -0.012 0.000 1.000 92 S CA 0.811 58.947 58.200 -0.106 0.000 0.964 92 S CB -0.194 62.989 63.200 -0.027 0.000 0.763 92 S HN 0.377 nan 8.310 nan 0.000 0.512 93 R N 1.564 122.030 120.500 -0.058 0.000 2.320 93 R HA 0.154 4.510 4.340 0.026 0.000 0.211 93 R C 1.186 177.527 176.300 0.070 0.000 0.931 93 R CA -0.013 56.080 56.100 -0.013 0.000 1.071 93 R CB -0.699 29.534 30.300 -0.111 0.000 1.025 93 R HN 0.348 nan 8.270 nan 0.000 0.495 94 G N 0.758 109.635 108.800 0.128 0.000 2.630 94 G HA2 0.047 4.023 3.960 0.026 0.000 0.236 94 G HA3 0.047 4.023 3.960 0.026 0.000 0.236 94 G C -0.523 174.617 174.900 0.399 0.000 1.248 94 G CA 0.120 45.398 45.100 0.297 0.000 0.844 94 G HN 0.021 nan 8.290 nan 0.000 0.588 95 T N 1.134 115.900 114.554 0.354 0.000 2.833 95 T HA 0.582 4.947 4.350 0.026 0.000 0.297 95 T C 0.705 175.424 174.700 0.032 0.000 1.015 95 T CA 0.220 62.446 62.100 0.209 0.000 0.963 95 T CB 1.273 70.235 68.868 0.158 0.000 0.955 95 T HN 0.968 nan 8.240 nan 0.000 0.449 96 A N 4.602 127.303 122.820 -0.198 0.000 2.552 96 A HA 0.499 4.834 4.320 0.026 0.000 0.241 96 A C 0.186 177.611 177.584 -0.266 0.000 1.103 96 A CA 0.111 51.782 52.037 -0.610 0.000 0.789 96 A CB 0.040 18.708 19.000 -0.554 0.000 1.050 96 A HN 0.661 nan 8.150 nan 0.000 0.515 97 M N 0.506 119.968 119.600 -0.231 0.000 2.395 97 M HA 0.470 4.966 4.480 0.026 0.000 0.307 97 M C -0.827 175.517 176.300 0.072 0.000 1.091 97 M CA -0.320 54.982 55.300 0.003 0.000 0.919 97 M CB 1.517 34.177 32.600 0.100 0.000 1.662 97 M HN 0.556 nan 8.290 nan 0.000 0.440 98 S N 0.991 116.743 115.700 0.086 0.000 2.733 98 S HA 0.874 5.360 4.470 0.026 0.000 0.294 98 S C 0.199 174.857 174.600 0.097 0.000 1.149 98 S CA -0.045 58.180 58.200 0.041 0.000 1.034 98 S CB 1.827 65.005 63.200 -0.036 0.000 1.015 98 S HN 1.194 nan 8.310 nan 0.000 0.486 99 G N 3.548 112.437 108.800 0.149 0.000 2.512 99 G HA2 -0.168 3.808 3.960 0.026 0.000 0.210 99 G HA3 -0.168 3.808 3.960 0.026 0.000 0.210 99 G C -0.546 174.443 174.900 0.149 0.000 1.295 99 G CA -0.302 44.873 45.100 0.125 0.000 0.934 99 G HN 0.625 nan 8.290 nan 0.000 0.554 100 N N -0.106 118.613 118.700 0.032 0.000 2.305 100 N HA 0.453 5.209 4.740 0.026 0.000 0.248 100 N C -0.265 175.174 175.510 -0.119 0.000 1.290 100 N CA 0.393 53.407 53.050 -0.061 0.000 0.873 100 N CB 1.345 39.802 38.487 -0.049 0.000 1.261 100 N HN 0.529 nan 8.380 nan 0.000 0.504 101 S N -0.458 115.200 115.700 -0.070 0.000 2.638 101 S HA 0.378 4.863 4.470 0.026 0.000 0.298 101 S C -0.610 173.969 174.600 -0.036 0.000 1.111 101 S CA -0.714 57.454 58.200 -0.053 0.000 1.027 101 S CB 1.048 64.268 63.200 0.033 0.000 1.064 101 S HN 0.213 nan 8.310 nan 0.000 0.525 102 W N 2.371 123.681 121.300 0.016 0.000 2.322 102 W HA 0.168 4.843 4.660 0.025 0.000 0.328 102 W C 0.668 177.200 176.519 0.021 0.000 1.395 102 W CA 0.241 57.598 57.345 0.021 0.000 1.267 102 W CB 0.334 29.803 29.460 0.016 0.000 1.259 102 W HN 0.407 nan 8.180 nan 0.000 0.560 103 E N 2.399 122.773 120.200 0.290 0.000 2.312 103 E HA 0.132 4.497 4.350 0.026 0.000 0.267 103 E C -0.674 176.039 176.600 0.189 0.000 0.894 103 E CA -1.308 55.201 56.400 0.181 0.000 0.773 103 E CB 1.307 31.075 29.700 0.113 0.000 1.241 103 E HN 0.258 nan 8.360 nan 0.000 0.432 104 N N 1.318 120.091 118.700 0.121 0.000 2.483 104 N HA 0.011 4.767 4.740 0.026 0.000 0.264 104 N C 0.596 176.187 175.510 0.134 0.000 1.197 104 N CA 0.230 53.339 53.050 0.098 0.000 0.927 104 N CB 0.896 39.403 38.487 0.033 0.000 1.065 104 N HN 0.365 nan 8.380 nan 0.000 0.461 105 V N 1.727 121.751 119.914 0.184 0.000 3.604 105 V HA 0.472 4.608 4.120 0.026 0.000 0.277 105 V C -0.286 175.992 176.094 0.306 0.000 1.399 105 V CA -0.002 62.431 62.300 0.222 0.000 1.034 105 V CB -0.277 31.695 31.823 0.248 0.000 0.824 105 V HN 0.410 nan 8.190 nan 0.000 0.439 106 F N 0.039 120.044 119.950 0.092 0.000 2.651 106 F HA 0.634 5.171 4.527 0.016 0.000 0.329 106 F C 0.724 176.557 175.800 0.055 0.000 1.186 106 F CA -0.678 57.374 58.000 0.086 0.000 1.046 106 F CB 1.580 40.651 39.000 0.118 0.000 1.296 106 F HN -0.128 nan 8.300 nan 0.000 0.497 107 S N 3.270 118.844 115.700 -0.209 0.000 2.440 107 S HA 0.290 4.776 4.470 0.026 0.000 0.238 107 S C 1.056 175.182 174.600 -0.791 0.000 1.010 107 S CA 1.072 59.032 58.200 -0.400 0.000 0.972 107 S CB -1.009 62.098 63.200 -0.156 0.000 0.774 107 S HN 1.647 nan 8.310 nan 0.000 0.501 108 G N 1.010 108.697 108.800 -1.855 0.000 2.728 108 G HA2 -0.073 3.903 3.960 0.026 0.000 0.294 108 G HA3 -0.073 3.903 3.960 0.026 0.000 0.294 108 G C -0.633 174.189 174.900 -0.130 0.000 1.342 108 G CA -0.335 44.019 45.100 -1.243 0.000 0.866 108 G HN 0.705 nan 8.290 nan 0.000 0.534 109 W N -2.776 118.559 121.300 0.058 0.000 2.923 109 W HA 0.625 5.304 4.660 0.031 0.000 0.373 109 W C -1.078 175.527 176.519 0.142 0.000 1.205 109 W CA -1.306 56.150 57.345 0.184 0.000 1.180 109 W CB 0.649 30.263 29.460 0.256 0.000 1.477 109 W HN 1.160 nan 8.180 nan 0.000 0.581 110 c N 2.912 121.477 118.600 -0.058 0.000 2.437 110 c HA 0.431 5.016 4.570 0.026 0.000 0.307 110 c C 0.936 174.757 174.090 -0.448 0.000 1.093 110 c CA -0.482 55.619 56.329 -0.381 0.000 1.463 110 c CB 0.020 42.394 42.510 -0.227 0.000 1.926 110 c HN 0.508 nan 8.230 nan 0.000 0.420 111 V N 4.093 123.442 119.914 -0.941 0.000 3.524 111 V HA 0.429 4.565 4.120 0.026 0.000 0.303 111 V C 1.115 176.966 176.094 -0.405 0.000 1.130 111 V CA 1.414 63.297 62.300 -0.695 0.000 1.225 111 V CB 0.830 32.258 31.823 -0.659 0.000 1.056 111 V HN 0.968 nan 8.190 nan 0.000 0.495 112 G N 1.483 109.945 108.800 -0.563 0.000 2.531 112 G HA2 0.136 4.111 3.960 0.026 0.000 0.281 112 G HA3 0.136 4.111 3.960 0.026 0.000 0.281 112 G C 0.333 174.508 174.900 -1.209 0.000 1.382 112 G CA -0.118 44.332 45.100 -1.083 0.000 1.045 112 G HN 0.897 nan 8.290 nan 0.000 0.533 113 N N -0.359 117.717 118.700 -1.040 0.000 2.683 113 N HA 0.191 4.947 4.740 0.026 0.000 0.256 113 N C -0.932 174.465 175.510 -0.188 0.000 1.270 113 N CA -0.311 52.504 53.050 -0.392 0.000 0.954 113 N CB -0.271 38.166 38.487 -0.083 0.000 1.289 113 N HN 0.431 nan 8.380 nan 0.000 0.508 114 Y N -1.989 118.324 120.300 0.022 0.000 2.677 114 Y HA 0.458 5.022 4.550 0.022 0.000 0.334 114 Y C -0.773 175.147 175.900 0.033 0.000 1.154 114 Y CA -1.544 56.574 58.100 0.031 0.000 1.070 114 Y CB 0.600 39.087 38.460 0.046 0.000 1.294 114 Y HN -0.272 nan 8.280 nan 0.000 0.475 115 L N 2.094 123.441 121.223 0.206 0.000 2.260 115 L HA 0.500 4.856 4.340 0.026 0.000 0.289 115 L C 0.225 177.195 176.870 0.166 0.000 1.057 115 L CA 0.332 55.246 54.840 0.125 0.000 0.811 115 L CB 0.527 42.635 42.059 0.081 0.000 1.184 115 L HN 0.897 nan 8.230 nan 0.000 0.429 116 S N 2.468 118.266 115.700 0.164 0.000 2.855 116 S HA 0.883 5.369 4.470 0.026 0.000 0.308 116 S C -0.284 174.430 174.600 0.189 0.000 1.077 116 S CA 0.090 58.431 58.200 0.235 0.000 0.896 116 S CB 1.877 65.334 63.200 0.428 0.000 1.339 116 S HN 0.738 nan 8.310 nan 0.000 0.602 117 T N 0.124 114.833 114.554 0.258 0.000 2.868 117 T HA 0.650 5.016 4.350 0.026 0.000 0.306 117 T C -1.479 173.427 174.700 0.345 0.000 1.224 117 T CA -0.698 61.532 62.100 0.216 0.000 1.012 117 T CB 1.662 70.599 68.868 0.115 0.000 1.221 117 T HN 0.567 nan 8.240 nan 0.000 0.499 118 Q N 0.540 120.560 119.800 0.366 0.000 2.353 118 Q HA 0.751 5.107 4.340 0.026 0.000 0.268 118 Q C -0.271 175.970 176.000 0.401 0.000 1.045 118 Q CA -0.265 55.835 55.803 0.496 0.000 0.811 118 Q CB 1.663 30.779 28.738 0.629 0.000 1.305 118 Q HN 1.186 nan 8.270 nan 0.000 0.447 119 G N 1.858 110.833 108.800 0.292 0.000 3.108 119 G HA2 0.810 4.786 3.960 0.026 0.000 0.268 119 G HA3 0.810 4.786 3.960 0.026 0.000 0.268 119 G C -1.471 173.548 174.900 0.199 0.000 1.361 119 G CA -0.496 44.702 45.100 0.163 0.000 1.047 119 G HN 0.890 nan 8.290 nan 0.000 0.540 120 L N -2.578 118.696 121.223 0.085 0.000 2.775 120 L HA 0.897 5.253 4.340 0.026 0.000 0.263 120 L C -0.502 176.318 176.870 -0.082 0.000 1.017 120 L CA -0.912 53.994 54.840 0.110 0.000 0.891 120 L CB 1.774 44.045 42.059 0.352 0.000 1.482 120 L HN 1.011 nan 8.230 nan 0.000 0.410 121 S N -0.473 115.153 115.700 -0.123 0.000 2.543 121 S HA 0.902 5.388 4.470 0.026 0.000 0.273 121 S C -1.306 173.164 174.600 -0.216 0.000 1.152 121 S CA -0.616 57.372 58.200 -0.353 0.000 0.910 121 S CB 1.574 64.358 63.200 -0.693 0.000 1.105 121 S HN 0.868 nan 8.310 nan 0.000 0.465 122 V N 3.089 122.874 119.914 -0.215 0.000 2.823 122 V HA 0.842 4.978 4.120 0.026 0.000 0.312 122 V C -0.776 175.447 176.094 0.215 0.000 1.072 122 V CA -0.514 61.739 62.300 -0.080 0.000 0.937 122 V CB 1.785 33.389 31.823 -0.366 0.000 1.013 122 V HN 1.241 nan 8.190 nan 0.000 0.430 123 H N 2.579 121.782 119.070 0.221 0.000 2.974 123 H HA 0.820 5.391 4.556 0.025 0.000 0.366 123 H C -1.451 174.040 175.328 0.272 0.000 1.155 123 H CA -0.729 55.469 56.048 0.250 0.000 1.186 123 H CB 1.805 31.741 29.762 0.289 0.000 1.799 123 H HN 0.622 nan 8.280 nan 0.000 0.541 124 V N 1.684 121.815 119.914 0.362 0.000 3.102 124 V HA 0.723 4.859 4.120 0.026 0.000 0.312 124 V C -0.464 175.787 176.094 0.260 0.000 1.135 124 V CA -1.182 61.255 62.300 0.228 0.000 1.022 124 V CB 2.047 33.969 31.823 0.166 0.000 1.056 124 V HN 0.931 nan 8.190 nan 0.000 0.436 125 R N 2.380 123.025 120.500 0.241 0.000 2.502 125 R HA 0.553 4.909 4.340 0.026 0.000 0.300 125 R C -2.959 173.385 176.300 0.073 0.000 0.984 125 R CA -2.034 54.151 56.100 0.143 0.000 0.882 125 R CB 2.706 33.162 30.300 0.260 0.000 1.180 125 R HN 0.683 nan 8.270 nan 0.000 0.444 126 P HA 0.047 nan 4.420 nan 0.000 0.276 126 P C -0.589 176.719 177.300 0.013 0.000 1.253 126 P CA -0.104 63.008 63.100 0.019 0.000 0.766 126 P CB 1.231 32.907 31.700 -0.041 0.000 0.845 127 V N 5.670 125.596 119.914 0.019 0.000 2.532 127 V HA 0.305 4.440 4.120 0.026 0.000 0.295 127 V C 0.726 176.807 176.094 -0.021 0.000 1.041 127 V CA -0.761 61.532 62.300 -0.012 0.000 0.926 127 V CB 1.658 33.470 31.823 -0.017 0.000 0.992 127 V HN 0.400 nan 8.190 nan 0.000 0.457 128 I N 5.365 125.927 120.570 -0.014 0.000 2.336 128 I HA 0.362 4.548 4.170 0.026 0.000 0.292 128 I C 0.456 176.559 176.117 -0.023 0.000 0.991 128 I CA 0.070 61.313 61.300 -0.095 0.000 1.227 128 I CB 1.209 39.156 38.000 -0.089 0.000 1.366 128 I HN 0.538 nan 8.210 nan 0.000 0.466 129 L N 4.964 126.174 121.223 -0.021 0.000 2.543 129 L HA 0.346 4.701 4.340 0.026 0.000 0.181 129 L C 0.833 177.736 176.870 0.055 0.000 1.437 129 L CA -0.850 54.003 54.840 0.022 0.000 3.059 129 L CB -0.494 41.581 42.059 0.026 0.000 2.916 129 L HN 0.372 nan 8.230 nan 0.000 1.037 130 K N 0.967 121.410 120.400 0.072 0.000 2.494 130 K HA 0.033 4.369 4.320 0.026 0.000 0.273 130 K C 0.065 176.750 176.600 0.141 0.000 0.970 130 K CA -0.294 56.047 56.287 0.089 0.000 0.963 130 K CB 0.256 32.804 32.500 0.080 0.000 0.913 130 K HN 0.186 nan 8.250 nan 0.000 0.502 131 R N 1.655 122.227 120.500 0.120 0.000 2.944 131 R HA -0.002 4.354 4.340 0.026 0.000 0.279 131 R C 0.324 176.720 176.300 0.160 0.000 1.048 131 R CA 0.317 56.501 56.100 0.140 0.000 1.196 131 R CB -0.119 30.233 30.300 0.087 0.000 1.134 131 R HN 0.862 nan 8.270 nan 0.000 0.525 132 N N -2.363 116.415 118.700 0.129 0.000 3.418 132 N HA 0.359 5.115 4.740 0.026 0.000 0.316 132 N C -0.851 174.662 175.510 0.005 0.000 1.601 132 N CA 0.166 53.239 53.050 0.039 0.000 0.805 132 N CB 1.311 39.746 38.487 -0.088 0.000 1.873 132 N HN 0.448 nan 8.380 nan 0.000 0.615 133 S N -0.634 115.041 115.700 -0.043 0.000 3.041 133 S HA 0.261 4.747 4.470 0.026 0.000 0.250 133 S C 0.077 174.648 174.600 -0.048 0.000 0.898 133 S CA 0.214 58.397 58.200 -0.028 0.000 1.100 133 S CB -0.431 62.758 63.200 -0.017 0.000 1.149 133 S HN 0.550 nan 8.310 nan 0.000 0.540 134 S N -1.542 114.108 115.700 -0.084 0.000 2.551 134 S HA 0.568 5.054 4.470 0.026 0.000 0.276 134 S C 1.048 175.596 174.600 -0.086 0.000 1.051 134 S CA 1.080 59.229 58.200 -0.084 0.000 1.377 134 S CB -0.385 62.748 63.200 -0.111 0.000 1.208 134 S HN 1.989 nan 8.310 nan 0.000 0.656 135 A N 0.439 123.193 122.820 -0.110 0.000 2.872 135 A HA -0.193 4.143 4.320 0.026 0.000 0.273 135 A C 0.154 177.702 177.584 -0.060 0.000 1.442 135 A CA 1.477 53.503 52.037 -0.017 0.000 0.801 135 A CB -2.308 16.730 19.000 0.062 0.000 1.031 135 A HN 0.874 nan 8.150 nan 0.000 0.582 136 Q N -1.261 118.314 119.800 -0.375 0.000 2.289 136 Q HA 0.684 5.040 4.340 0.026 0.000 0.270 136 Q C -1.628 174.027 176.000 -0.574 0.000 1.038 136 Q CA -0.704 54.943 55.803 -0.260 0.000 0.812 136 Q CB 1.423 30.097 28.738 -0.107 0.000 1.300 136 Q HN 0.561 nan 8.270 nan 0.000 0.427 137 Y N 0.354 120.687 120.300 0.055 0.000 2.425 137 Y HA 0.471 5.037 4.550 0.027 0.000 0.344 137 Y C -0.021 175.873 175.900 -0.010 0.000 0.969 137 Y CA -0.805 57.312 58.100 0.029 0.000 1.052 137 Y CB 2.290 40.782 38.460 0.053 0.000 1.215 137 Y HN 0.584 nan 8.280 nan 0.000 0.451 138 S N 0.941 116.682 115.700 0.068 0.000 2.608 138 S HA 0.873 5.359 4.470 0.026 0.000 0.291 138 S C -1.077 173.443 174.600 -0.134 0.000 1.146 138 S CA -0.733 57.447 58.200 -0.035 0.000 1.043 138 S CB 1.731 64.908 63.200 -0.039 0.000 1.037 138 S HN 0.388 nan 8.310 nan 0.000 0.520 139 V N 3.622 123.357 119.914 -0.299 0.000 2.462 139 V HA 0.368 4.504 4.120 0.026 0.000 0.288 139 V C -0.175 175.730 176.094 -0.315 0.000 1.020 139 V CA -0.699 61.318 62.300 -0.472 0.000 0.857 139 V CB 1.295 32.340 31.823 -1.296 0.000 1.013 139 V HN 1.013 nan 8.190 nan 0.000 0.431 140 Q N 4.206 123.904 119.800 -0.169 0.000 2.299 140 Q HA 0.316 4.672 4.340 0.026 0.000 0.246 140 Q C -0.138 175.822 176.000 -0.066 0.000 0.935 140 Q CA -0.599 55.148 55.803 -0.092 0.000 0.887 140 Q CB 1.597 30.303 28.738 -0.053 0.000 1.223 140 Q HN 0.643 nan 8.270 nan 0.000 0.439 141 K N 2.034 122.420 120.400 -0.024 0.000 2.453 141 K HA 0.057 4.393 4.320 0.026 0.000 0.280 141 K C -1.034 175.572 176.600 0.009 0.000 1.045 141 K CA 0.698 56.992 56.287 0.012 0.000 1.059 141 K CB 0.181 32.697 32.500 0.026 0.000 0.901 141 K HN 0.691 nan 8.250 nan 0.000 0.475 142 T N 2.196 116.763 114.554 0.023 0.000 2.903 142 T HA 0.214 4.580 4.350 0.026 0.000 0.299 142 T C -0.771 173.948 174.700 0.032 0.000 1.093 142 T CA -0.874 61.237 62.100 0.018 0.000 1.002 142 T CB 1.734 70.607 68.868 0.009 0.000 1.127 142 T HN 0.457 nan 8.240 nan 0.000 0.488 143 S N 0.968 116.678 115.700 0.017 0.000 2.584 143 S HA 0.402 4.888 4.470 0.026 0.000 0.270 143 S C 0.830 175.437 174.600 0.012 0.000 1.346 143 S CA -0.493 57.716 58.200 0.015 0.000 1.018 143 S CB 0.352 63.547 63.200 -0.007 0.000 0.899 143 S HN 0.569 nan 8.310 nan 0.000 0.542 144 I N -0.090 120.492 120.570 0.019 0.000 3.882 144 I HA 0.434 4.620 4.170 0.026 0.000 0.252 144 I C 1.076 177.155 176.117 -0.064 0.000 1.087 144 I CA 0.087 61.381 61.300 -0.010 0.000 1.764 144 I CB 0.277 38.307 38.000 0.049 0.000 1.620 144 I HN 0.729 nan 8.210 nan 0.000 0.437 145 G N -0.316 108.489 108.800 0.008 0.000 2.561 145 G HA2 0.599 4.574 3.960 0.026 0.000 0.310 145 G HA3 0.599 4.574 3.960 0.026 0.000 0.310 145 G C -1.632 173.288 174.900 0.034 0.000 1.292 145 G CA -0.172 44.896 45.100 -0.052 0.000 0.811 145 G HN 0.132 nan 8.290 nan 0.000 0.482 146 S N -1.240 114.442 115.700 -0.030 0.000 2.697 146 S HA 0.794 5.280 4.470 0.026 0.000 0.289 146 S C -1.234 173.531 174.600 0.276 0.000 1.149 146 S CA -0.608 57.605 58.200 0.020 0.000 0.850 146 S CB 1.747 64.952 63.200 0.008 0.000 1.151 146 S HN 0.575 nan 8.310 nan 0.000 0.491 147 I N 2.125 122.936 120.570 0.402 0.000 2.582 147 I HA 0.490 4.676 4.170 0.026 0.000 0.292 147 I C -0.530 175.921 176.117 0.556 0.000 1.066 147 I CA -0.608 61.053 61.300 0.602 0.000 1.053 147 I CB 2.167 40.560 38.000 0.656 0.000 1.241 147 I HN 0.762 nan 8.210 nan 0.000 0.421 148 R N 5.842 126.591 120.500 0.414 0.000 2.575 148 R HA 0.679 5.035 4.340 0.026 0.000 0.293 148 R C -0.583 175.669 176.300 -0.080 0.000 0.983 148 R CA -0.869 55.288 56.100 0.095 0.000 0.887 148 R CB 2.070 32.159 30.300 -0.351 0.000 1.184 148 R HN 0.641 nan 8.270 nan 0.000 0.445 149 M N 1.580 120.973 119.600 -0.345 0.000 2.252 149 M HA 0.190 4.686 4.480 0.026 0.000 0.333 149 M C -0.377 175.734 176.300 -0.316 0.000 1.111 149 M CA 0.389 55.322 55.300 -0.612 0.000 1.140 149 M CB 0.764 32.584 32.600 -1.300 0.000 1.538 149 M HN 0.758 nan 8.290 nan 0.000 0.448 150 R N 4.275 124.660 120.500 -0.191 0.000 2.402 150 R HA 0.476 4.832 4.340 0.026 0.000 0.290 150 R C -2.700 173.591 176.300 -0.016 0.000 1.321 150 R CA -1.737 54.291 56.100 -0.121 0.000 1.283 150 R CB 0.959 31.192 30.300 -0.112 0.000 1.111 150 R HN 0.517 nan 8.270 nan 0.000 0.578 151 P HA 0.062 nan 4.420 nan 0.000 0.276 151 P C -1.467 175.808 177.300 -0.042 0.000 1.253 151 P CA 0.189 63.246 63.100 -0.072 0.000 0.766 151 P CB 0.369 31.988 31.700 -0.135 0.000 0.845 152 Y N 1.017 121.172 120.300 -0.242 0.000 2.914 152 Y HA 0.499 5.063 4.550 0.023 0.000 0.315 152 Y C 0.538 176.302 175.900 -0.227 0.000 1.345 152 Y CA -1.467 56.509 58.100 -0.206 0.000 1.121 152 Y CB -0.095 38.267 38.460 -0.164 0.000 1.363 152 Y HN 0.185 nan 8.280 nan 0.000 0.566 153 N N 0.158 118.784 118.700 -0.123 0.000 2.721 153 N HA -0.144 4.612 4.740 0.026 0.000 0.249 153 N C 0.638 175.995 175.510 -0.254 0.000 1.072 153 N CA 1.832 54.750 53.050 -0.220 0.000 0.710 153 N CB -1.267 36.963 38.487 -0.428 0.000 0.993 153 N HN 1.538 nan 8.380 nan 0.000 0.547 154 G N -2.987 105.695 108.800 -0.197 0.000 2.179 154 G HA2 -0.312 3.664 3.960 0.026 0.000 0.260 154 G HA3 -0.312 3.664 3.960 0.026 0.000 0.260 154 G C 0.245 174.978 174.900 -0.278 0.000 0.977 154 G CA 0.369 45.350 45.100 -0.198 0.000 0.641 154 G HN 0.559 nan 8.290 nan 0.000 0.533 155 S N -0.258 115.199 115.700 -0.404 0.000 2.580 155 S HA 0.626 5.112 4.470 0.026 0.000 0.274 155 S C 0.388 174.726 174.600 -0.436 0.000 1.329 155 S CA 0.581 58.422 58.200 -0.598 0.000 1.036 155 S CB 1.628 64.226 63.200 -1.004 0.000 0.919 155 S HN 0.926 nan 8.310 nan 0.000 0.515 156 S N 0.715 116.174 115.700 -0.401 0.000 2.513 156 S HA 0.669 5.155 4.470 0.026 0.000 0.299 156 S C 0.545 175.144 174.600 -0.001 0.000 1.087 156 S CA -0.358 57.742 58.200 -0.166 0.000 1.012 156 S CB 1.381 64.520 63.200 -0.101 0.000 1.044 156 S HN 0.757 nan 8.310 nan 0.000 0.485 157 A N 3.727 126.558 122.820 0.019 0.000 1.901 157 A HA 0.613 4.949 4.320 0.026 0.000 0.210 157 A C 1.530 179.149 177.584 0.059 0.000 1.208 157 A CA 1.125 53.209 52.037 0.077 0.000 0.644 157 A CB -1.527 17.474 19.000 0.002 0.000 0.863 157 A HN 2.104 nan 8.150 nan 0.000 0.454 158 G N -0.623 108.188 108.800 0.018 0.000 2.527 158 G HA2 -0.276 3.700 3.960 0.026 0.000 0.262 158 G HA3 -0.276 3.700 3.960 0.026 0.000 0.262 158 G C 1.123 176.029 174.900 0.009 0.000 1.153 158 G CA 1.242 46.350 45.100 0.014 0.000 0.954 158 G HN 1.589 nan 8.290 nan 0.000 0.552 159 S N -0.616 115.095 115.700 0.018 0.000 2.524 159 S HA 0.517 5.002 4.470 0.026 0.000 0.215 159 S C 0.949 175.562 174.600 0.023 0.000 0.986 159 S CA 0.918 59.125 58.200 0.012 0.000 0.911 159 S CB 0.602 63.810 63.200 0.013 0.000 0.805 159 S HN 1.323 nan 8.310 nan 0.000 0.501 160 V N 3.462 123.405 119.914 0.048 0.000 2.557 160 V HA 0.028 4.164 4.120 0.026 0.000 0.301 160 V C 0.781 176.915 176.094 0.067 0.000 1.026 160 V CA 0.136 62.487 62.300 0.086 0.000 1.137 160 V CB 0.376 32.275 31.823 0.126 0.000 0.917 160 V HN 0.620 nan 8.190 nan 0.000 0.484 161 Q N 3.289 123.101 119.800 0.019 0.000 2.368 161 Q HA -0.101 4.255 4.340 0.026 0.000 0.331 161 Q C 1.189 177.212 176.000 0.037 0.000 1.086 161 Q CA 1.011 56.736 55.803 -0.130 0.000 1.031 161 Q CB 0.622 29.017 28.738 -0.572 0.000 1.125 161 Q HN 1.033 nan 8.270 nan 0.000 0.389 162 T N -0.766 113.799 114.554 0.019 0.000 2.971 162 T HA 0.176 4.542 4.350 0.026 0.000 0.252 162 T C 0.211 175.033 174.700 0.205 0.000 1.022 162 T CA 0.216 62.365 62.100 0.083 0.000 0.980 162 T CB 0.586 69.412 68.868 -0.071 0.000 1.044 162 T HN 0.463 nan 8.240 nan 0.000 0.501 163 T N 2.384 117.009 114.554 0.118 0.000 2.893 163 T HA 0.711 5.077 4.350 0.026 0.000 0.291 163 T C -0.647 174.079 174.700 0.043 0.000 1.028 163 T CA -0.605 61.596 62.100 0.169 0.000 0.995 163 T CB 2.106 71.064 68.868 0.151 0.000 1.051 163 T HN 0.463 nan 8.240 nan 0.000 0.470 164 V N 0.369 120.311 119.914 0.046 0.000 3.001 164 V HA 0.759 4.895 4.120 0.026 0.000 0.314 164 V C -0.911 174.967 176.094 -0.360 0.000 1.099 164 V CA -1.151 61.056 62.300 -0.155 0.000 0.989 164 V CB 1.902 33.636 31.823 -0.148 0.000 1.040 164 V HN 0.953 nan 8.190 nan 0.000 0.434 165 N N 0.814 119.216 118.700 -0.497 0.000 2.381 165 N HA 0.813 5.568 4.740 0.026 0.000 0.294 165 N C -1.816 173.223 175.510 -0.785 0.000 1.216 165 N CA -0.553 52.173 53.050 -0.539 0.000 0.803 165 N CB 2.175 40.527 38.487 -0.224 0.000 1.372 165 N HN 0.597 nan 8.380 nan 0.000 0.500 166 F N 0.011 119.946 119.950 -0.024 0.000 2.593 166 F HA 0.612 5.155 4.527 0.027 0.000 0.320 166 F C -0.022 175.764 175.800 -0.025 0.000 1.060 166 F CA -0.665 57.312 58.000 -0.040 0.000 0.940 166 F CB 2.128 41.126 39.000 -0.004 0.000 1.268 166 F HN 0.248 nan 8.300 nan 0.000 0.475 167 S N 1.536 117.358 115.700 0.202 0.000 2.548 167 S HA 0.486 4.972 4.470 0.026 0.000 0.276 167 S C -1.664 173.020 174.600 0.140 0.000 1.129 167 S CA -0.544 57.729 58.200 0.122 0.000 0.931 167 S CB 2.014 65.256 63.200 0.070 0.000 1.068 167 S HN 0.535 nan 8.310 nan 0.000 0.480 168 L N 3.925 125.227 121.223 0.132 0.000 2.315 168 L HA 0.403 4.759 4.340 0.026 0.000 0.283 168 L C -0.047 176.930 176.870 0.178 0.000 1.089 168 L CA 0.006 54.951 54.840 0.175 0.000 0.833 168 L CB -0.160 42.008 42.059 0.183 0.000 1.170 168 L HN 0.516 nan 8.230 nan 0.000 0.442 169 N N 7.041 125.873 118.700 0.220 0.000 2.492 169 N HA 0.197 4.953 4.740 0.026 0.000 0.260 169 N C -2.393 173.287 175.510 0.284 0.000 1.215 169 N CA -1.087 52.090 53.050 0.210 0.000 0.923 169 N CB 0.545 39.154 38.487 0.203 0.000 1.092 169 N HN 0.497 nan 8.380 nan 0.000 0.448 170 P HA 0.120 nan 4.420 nan 0.000 0.270 170 P C -0.755 176.682 177.300 0.227 0.000 1.227 170 P CA 0.256 63.388 63.100 0.053 0.000 0.788 170 P CB 0.452 32.163 31.700 0.019 0.000 0.926 171 F N -3.672 116.300 119.950 0.037 0.000 3.394 171 F HA 0.562 5.106 4.527 0.027 0.000 0.329 171 F C -1.918 173.886 175.800 0.006 0.000 1.063 171 F CA -0.868 57.133 58.000 0.002 0.000 0.832 171 F CB 0.196 39.228 39.000 0.053 0.000 1.530 171 F HN 0.246 nan 8.300 nan 0.000 0.459 172 T N 1.897 116.645 114.554 0.323 0.000 2.933 172 T HA 0.653 5.019 4.350 0.026 0.000 0.305 172 T C -1.267 173.605 174.700 0.286 0.000 1.092 172 T CA -0.616 61.602 62.100 0.195 0.000 1.008 172 T CB 2.045 70.958 68.868 0.075 0.000 1.102 172 T HN 0.740 nan 8.240 nan 0.000 0.469 173 L N 2.913 124.303 121.223 0.277 0.000 2.307 173 L HA 0.479 4.835 4.340 0.026 0.000 0.282 173 L C 0.479 177.514 176.870 0.275 0.000 1.051 173 L CA -0.503 54.459 54.840 0.202 0.000 0.804 173 L CB 1.275 43.408 42.059 0.123 0.000 1.197 173 L HN 0.637 nan 8.230 nan 0.000 0.431 174 N N 0.924 119.787 118.700 0.271 0.000 2.395 174 N HA 0.139 4.895 4.740 0.026 0.000 0.237 174 N C -0.958 174.767 175.510 0.358 0.000 1.063 174 N CA -0.076 53.140 53.050 0.276 0.000 1.187 174 N CB 0.016 38.624 38.487 0.202 0.000 1.551 174 N HN 0.655 nan 8.380 nan 0.000 0.621 175 D N -1.126 119.495 120.400 0.369 0.000 5.686 175 D HA -0.074 4.582 4.640 0.026 0.000 0.230 175 D C -1.387 175.009 176.300 0.160 0.000 1.687 175 D CA 0.920 55.089 54.000 0.282 0.000 1.416 175 D CB -1.178 39.812 40.800 0.317 0.000 0.574 175 D HN 0.575 nan 8.370 nan 0.000 0.304 176 T N 0.000 114.619 114.554 0.108 0.000 3.816 176 T HA 0.000 4.366 4.350 0.026 0.000 0.228 176 T CA 0.000 62.141 62.100 0.068 0.000 1.349 176 T CB 0.000 68.909 68.868 0.068 0.000 0.612 176 T HN 0.000 nan 8.240 nan 0.000 0.658