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 1odi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SPIHVRAHPG DVAERVLLPG DPGRAEWIAK TFLQNPRRYN DHRGLWGYTG DATA SEQUENCE LYKGVPVSVQ TTGMGTPSAA IVVEELVRLG ARVLVRVGTA GAASSDLAPG DATA SEQUENCE ELIVAQGAVP LDGTTRQYLE GRPYAPVPDP EVFRALWRRA EALGYPHRVG DATA SEQUENCE LVASEDAFYA TTPEEARAWA RYGVLAFEME ASALFLLGRM RGVRTGAILA DATA SEQUENCE VSNRIGDPEL APPEVLQEGV RRMVEVALEA VLEV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.549 174.600 -0.085 0.000 1.055 2 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 2 S CB 0.000 63.029 63.200 -0.285 0.000 0.593 3 P HA 0.319 nan 4.420 nan 0.000 0.268 3 P C 0.989 178.259 177.300 -0.050 0.000 1.208 3 P CA -0.376 62.713 63.100 -0.019 0.000 0.777 3 P CB 0.308 32.019 31.700 0.017 0.000 0.875 4 I N 0.491 121.052 120.570 -0.015 0.000 2.286 4 I HA -0.275 3.895 4.170 0.000 0.000 0.248 4 I C 1.348 177.264 176.117 -0.336 0.000 1.115 4 I CA 1.644 62.840 61.300 -0.172 0.000 1.392 4 I CB -0.370 37.524 38.000 -0.177 0.000 1.065 4 I HN 0.506 nan 8.210 nan 0.000 0.418 5 H N -0.999 118.061 119.070 -0.017 0.000 2.393 5 H HA 0.218 4.774 4.556 0.000 0.000 0.301 5 H C 0.522 175.892 175.328 0.071 0.000 1.019 5 H CA 0.058 56.139 56.048 0.055 0.000 1.311 5 H CB -0.101 29.714 29.762 0.089 0.000 1.475 5 H HN -0.114 nan 8.280 nan 0.000 0.572 6 V N 3.565 123.597 119.914 0.197 0.000 2.276 6 V HA 0.139 4.259 4.120 0.000 0.000 0.249 6 V C 0.195 176.329 176.094 0.066 0.000 1.160 6 V CA -0.079 62.317 62.300 0.161 0.000 1.042 6 V CB -0.131 31.795 31.823 0.172 0.000 1.224 6 V HN 0.305 nan 8.190 nan 0.000 0.496 7 R N 3.469 123.976 120.500 0.011 0.000 3.688 7 R HA 0.460 4.800 4.340 0.000 0.000 0.194 7 R C 0.445 176.687 176.300 -0.096 0.000 1.677 7 R CA 0.036 56.075 56.100 -0.101 0.000 1.351 7 R CB 0.170 30.369 30.300 -0.169 0.000 1.338 7 R HN 0.737 nan 8.270 nan 0.000 0.731 8 A N 1.027 123.783 122.820 -0.107 0.000 2.309 8 A HA 0.575 4.895 4.320 0.000 0.000 0.317 8 A C -0.611 176.811 177.584 -0.270 0.000 1.134 8 A CA -0.653 51.310 52.037 -0.122 0.000 0.866 8 A CB 0.973 19.869 19.000 -0.173 0.000 1.329 8 A HN 0.421 nan 8.150 nan 0.000 0.477 9 H N -1.100 117.936 119.070 -0.058 0.000 2.771 9 H HA 0.390 4.946 4.556 0.000 0.000 0.344 9 H C -1.590 173.697 175.328 -0.068 0.000 1.260 9 H CA -1.524 54.495 56.048 -0.048 0.000 1.276 9 H CB 0.971 30.719 29.762 -0.024 0.000 1.881 9 H HN 0.312 nan 8.280 nan 0.000 0.615 10 P HA -0.214 nan 4.420 nan 0.000 0.222 10 P C 1.038 178.339 177.300 0.002 0.000 1.147 10 P CA 2.686 65.811 63.100 0.042 0.000 0.958 10 P CB -0.154 31.556 31.700 0.017 0.000 0.788 11 G N -2.482 106.318 108.800 0.001 0.000 3.088 11 G HA2 -0.055 3.905 3.960 0.000 0.000 0.217 11 G HA3 -0.055 3.905 3.960 0.000 0.000 0.217 11 G C 0.863 175.738 174.900 -0.042 0.000 1.159 11 G CA 0.038 45.128 45.100 -0.016 0.000 0.760 11 G HN 0.148 nan 8.290 nan 0.000 0.550 12 D N 0.711 121.062 120.400 -0.082 0.000 2.104 12 D HA -0.089 4.551 4.640 0.000 0.000 0.194 12 D C 1.277 177.399 176.300 -0.297 0.000 0.994 12 D CA 0.760 54.655 54.000 -0.175 0.000 0.830 12 D CB -0.090 40.536 40.800 -0.290 0.000 0.959 12 D HN 0.130 nan 8.370 nan 0.000 0.452 13 V N 1.275 120.982 119.914 -0.344 0.000 2.432 13 V HA 0.474 4.594 4.120 0.000 0.000 0.275 13 V C 0.576 176.623 176.094 -0.079 0.000 1.043 13 V CA -0.926 61.217 62.300 -0.262 0.000 0.925 13 V CB 1.182 32.845 31.823 -0.266 0.000 0.985 13 V HN 0.123 nan 8.190 nan 0.000 0.466 14 A N 3.410 126.226 122.820 -0.007 0.000 2.287 14 A HA 0.392 4.712 4.320 0.000 0.000 0.273 14 A C 1.080 178.678 177.584 0.023 0.000 1.091 14 A CA -0.293 51.758 52.037 0.023 0.000 0.817 14 A CB 0.209 19.243 19.000 0.057 0.000 1.069 14 A HN 0.926 nan 8.150 nan 0.000 0.492 15 E N -0.030 120.185 120.200 0.026 0.000 2.153 15 E HA -0.133 4.217 4.350 0.000 0.000 0.194 15 E C 0.148 176.769 176.600 0.035 0.000 0.988 15 E CA 0.921 57.337 56.400 0.025 0.000 0.811 15 E CB 0.014 29.729 29.700 0.025 0.000 0.746 15 E HN 0.502 nan 8.360 nan 0.000 0.466 16 R N 0.879 121.405 120.500 0.044 0.000 2.255 16 R HA 0.345 4.685 4.340 0.000 0.000 0.326 16 R C -1.034 175.298 176.300 0.054 0.000 0.986 16 R CA -0.341 55.786 56.100 0.046 0.000 0.847 16 R CB 1.713 32.042 30.300 0.048 0.000 1.111 16 R HN -0.134 nan 8.270 nan 0.000 0.452 17 V N 4.531 124.477 119.914 0.054 0.000 2.789 17 V HA 0.449 4.569 4.120 0.000 0.000 0.311 17 V C -0.207 175.919 176.094 0.053 0.000 1.073 17 V CA -0.971 61.371 62.300 0.069 0.000 0.921 17 V CB 2.304 34.178 31.823 0.085 0.000 1.009 17 V HN 0.585 nan 8.190 nan 0.000 0.426 18 L N 4.379 125.633 121.223 0.052 0.000 2.325 18 L HA 0.599 4.939 4.340 0.000 0.000 0.278 18 L C -0.768 176.138 176.870 0.059 0.000 1.023 18 L CA -0.594 54.264 54.840 0.030 0.000 0.811 18 L CB 1.815 43.866 42.059 -0.013 0.000 1.249 18 L HN 0.488 nan 8.230 nan 0.000 0.431 19 L N 5.073 126.325 121.223 0.049 0.000 2.435 19 L HA 0.360 4.700 4.340 0.000 0.000 0.253 19 L C -2.261 174.634 176.870 0.041 0.000 1.087 19 L CA -1.573 53.299 54.840 0.054 0.000 0.950 19 L CB 1.042 43.127 42.059 0.045 0.000 1.304 19 L HN 0.306 nan 8.230 nan 0.000 0.453 20 P HA 0.135 nan 4.420 nan 0.000 0.277 20 P C 0.565 177.883 177.300 0.029 0.000 1.240 20 P CA -0.200 62.926 63.100 0.043 0.000 0.798 20 P CB 2.053 33.795 31.700 0.070 0.000 0.979 21 G N 1.007 109.810 108.800 0.007 0.000 2.453 21 G HA2 -0.073 3.887 3.960 0.000 0.000 0.215 21 G HA3 -0.073 3.887 3.960 0.000 0.000 0.215 21 G C 0.233 175.118 174.900 -0.026 0.000 1.147 21 G CA 0.352 45.445 45.100 -0.011 0.000 0.802 21 G HN 0.561 nan 8.290 nan 0.000 0.535 22 D N 0.363 120.749 120.400 -0.024 0.000 2.280 22 D HA 0.269 4.909 4.640 0.000 0.000 0.243 22 D C -0.859 175.421 176.300 -0.033 0.000 1.129 22 D CA -2.424 51.545 54.000 -0.050 0.000 0.848 22 D CB 2.032 42.801 40.800 -0.051 0.000 1.107 22 D HN -0.021 nan 8.370 nan 0.000 0.471 23 P HA -0.098 nan 4.420 nan 0.000 0.219 23 P C 1.250 178.567 177.300 0.029 0.000 1.146 23 P CA 0.896 63.916 63.100 -0.133 0.000 0.808 23 P CB 0.191 31.515 31.700 -0.628 0.000 0.779 24 G N 0.320 109.102 108.800 -0.030 0.000 2.403 24 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 24 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 24 G C 1.899 176.895 174.900 0.161 0.000 1.154 24 G CA 0.355 45.508 45.100 0.089 0.000 0.784 24 G HN 0.256 nan 8.290 nan 0.000 0.538 25 R N 0.404 120.973 120.500 0.115 0.000 2.090 25 R HA 0.141 4.481 4.340 0.000 0.000 0.228 25 R C 2.841 179.290 176.300 0.248 0.000 1.110 25 R CA 1.238 57.440 56.100 0.170 0.000 0.973 25 R CB -0.324 30.032 30.300 0.093 0.000 0.869 25 R HN 0.248 nan 8.270 nan 0.000 0.440 26 A N 1.299 124.241 122.820 0.203 0.000 1.865 26 A HA -0.269 4.051 4.320 0.000 0.000 0.217 26 A C 2.034 179.638 177.584 0.034 0.000 1.191 26 A CA 1.864 54.018 52.037 0.196 0.000 0.623 26 A CB -0.759 18.441 19.000 0.332 0.000 0.826 26 A HN 0.611 nan 8.150 nan 0.000 0.444 27 E N -1.649 118.625 120.200 0.123 0.000 2.058 27 E HA -0.277 4.073 4.350 0.000 0.000 0.194 27 E C 1.838 178.388 176.600 -0.083 0.000 0.997 27 E CA 1.621 57.938 56.400 -0.139 0.000 0.801 27 E CB -0.326 29.555 29.700 0.301 0.000 0.746 27 E HN 0.775 nan 8.360 nan 0.000 0.450 28 W N 1.205 122.477 121.300 -0.045 0.000 2.358 28 W HA -0.145 4.515 4.660 0.000 0.000 0.303 28 W C 1.853 178.382 176.519 0.017 0.000 1.208 28 W CA 1.644 58.981 57.345 -0.013 0.000 1.274 28 W CB -0.269 29.209 29.460 0.030 0.000 1.138 28 W HN 0.064 nan 8.180 nan 0.000 0.515 29 I N 0.641 121.256 120.570 0.075 0.000 2.179 29 I HA -0.325 3.845 4.170 0.000 0.000 0.242 29 I C 2.617 178.676 176.117 -0.097 0.000 1.088 29 I CA 1.538 62.831 61.300 -0.011 0.000 1.357 29 I CB -1.099 36.939 38.000 0.063 0.000 1.051 29 I HN 0.095 nan 8.210 nan 0.000 0.409 30 A N 0.821 123.507 122.820 -0.223 0.000 1.877 30 A HA -0.224 4.096 4.320 0.000 0.000 0.216 30 A C 2.317 179.777 177.584 -0.205 0.000 1.186 30 A CA 1.705 53.591 52.037 -0.252 0.000 0.620 30 A CB -0.419 18.219 19.000 -0.604 0.000 0.822 30 A HN 0.331 nan 8.150 nan 0.000 0.443 31 K N -1.181 119.059 120.400 -0.265 0.000 2.103 31 K HA -0.035 4.285 4.320 0.000 0.000 0.204 31 K C 1.950 178.372 176.600 -0.296 0.000 1.052 31 K CA 1.579 57.733 56.287 -0.223 0.000 0.945 31 K CB -0.198 32.193 32.500 -0.182 0.000 0.722 31 K HN 0.445 nan 8.250 nan 0.000 0.443 32 T N 0.028 114.280 114.554 -0.504 0.000 2.978 32 T HA 0.019 4.369 4.350 0.000 0.000 0.262 32 T C 1.134 175.388 174.700 -0.743 0.000 1.063 32 T CA 0.977 62.619 62.100 -0.763 0.000 1.140 32 T CB 0.001 68.003 68.868 -1.443 0.000 0.886 32 T HN 0.084 nan 8.240 nan 0.000 0.470 33 F N 0.022 119.799 119.950 -0.288 0.000 2.712 33 F HA 0.449 4.976 4.527 0.000 0.000 0.297 33 F C 0.526 176.345 175.800 0.031 0.000 1.114 33 F CA -0.354 57.584 58.000 -0.104 0.000 1.305 33 F CB 0.372 39.279 39.000 -0.156 0.000 1.086 33 F HN -0.066 nan 8.300 nan 0.000 0.599 34 L N 1.624 122.925 121.223 0.131 0.000 2.322 34 L HA 0.403 4.743 4.340 0.000 0.000 0.279 34 L C -0.334 176.571 176.870 0.058 0.000 1.036 34 L CA -0.917 53.996 54.840 0.122 0.000 0.807 34 L CB 0.962 43.074 42.059 0.089 0.000 1.226 34 L HN -0.104 nan 8.230 nan 0.000 0.433 35 Q N 1.987 121.827 119.800 0.067 0.000 2.241 35 Q HA 0.244 4.584 4.340 0.000 0.000 0.254 35 Q C -0.283 175.740 176.000 0.039 0.000 0.917 35 Q CA -0.326 55.496 55.803 0.032 0.000 0.919 35 Q CB 1.234 29.986 28.738 0.022 0.000 1.237 35 Q HN 0.588 nan 8.270 nan 0.000 0.434 36 N N 0.599 119.315 118.700 0.027 0.000 2.727 36 N HA -0.159 4.581 4.740 0.000 0.000 0.251 36 N C -2.551 172.992 175.510 0.056 0.000 1.040 36 N CA -0.275 52.796 53.050 0.035 0.000 0.712 36 N CB -0.934 37.574 38.487 0.036 0.000 0.912 36 N HN 0.289 nan 8.380 nan 0.000 0.545 37 P HA 0.187 nan 4.420 nan 0.000 0.282 37 P C -0.511 176.856 177.300 0.112 0.000 1.262 37 P CA 0.166 63.319 63.100 0.089 0.000 0.773 37 P CB 0.745 32.473 31.700 0.047 0.000 0.879 38 R N 2.843 123.429 120.500 0.144 0.000 2.480 38 R HA 0.379 4.719 4.340 0.000 0.000 0.306 38 R C -0.105 176.241 176.300 0.076 0.000 0.958 38 R CA -0.908 55.256 56.100 0.107 0.000 0.861 38 R CB 1.634 31.992 30.300 0.098 0.000 1.171 38 R HN 0.460 nan 8.270 nan 0.000 0.445 39 R N 3.044 123.505 120.500 -0.065 0.000 2.248 39 R HA 0.058 4.398 4.340 0.000 0.000 0.337 39 R C 0.348 176.468 176.300 -0.299 0.000 1.085 39 R CA -0.049 55.782 56.100 -0.448 0.000 0.934 39 R CB 0.205 30.113 30.300 -0.653 0.000 1.034 39 R HN 0.668 nan 8.270 nan 0.000 0.465 40 Y N 1.936 122.141 120.300 -0.158 0.000 2.546 40 Y HA 0.296 4.846 4.550 0.000 0.000 0.287 40 Y C -0.381 175.468 175.900 -0.084 0.000 1.158 40 Y CA -0.752 57.299 58.100 -0.081 0.000 1.307 40 Y CB 0.071 38.514 38.460 -0.028 0.000 1.036 40 Y HN 0.517 nan 8.280 nan 0.000 0.532 41 N N 0.100 118.647 118.700 -0.256 0.000 2.555 41 N HA 0.195 4.935 4.740 0.000 0.000 0.265 41 N C -1.330 174.107 175.510 -0.123 0.000 1.135 41 N CA -0.049 52.963 53.050 -0.064 0.000 0.925 41 N CB 1.398 39.970 38.487 0.142 0.000 1.662 41 N HN 0.164 nan 8.380 nan 0.000 0.489 42 D N -0.230 120.190 120.400 0.033 0.000 2.516 42 D HA 0.045 4.685 4.640 0.000 0.000 0.241 42 D C -0.312 176.137 176.300 0.249 0.000 1.246 42 D CA -0.083 54.027 54.000 0.184 0.000 0.808 42 D CB -0.618 40.172 40.800 -0.016 0.000 1.147 42 D HN 0.577 nan 8.370 nan 0.000 0.527 43 H N 2.513 121.644 119.070 0.102 0.000 2.928 43 H HA 0.136 4.692 4.556 0.000 0.000 0.338 43 H C 0.469 175.850 175.328 0.088 0.000 1.047 43 H CA 1.019 57.115 56.048 0.079 0.000 1.435 43 H CB 0.495 30.285 29.762 0.045 0.000 1.428 43 H HN 0.088 nan 8.280 nan 0.000 0.590 44 R N 2.446 122.698 120.500 -0.414 0.000 3.863 44 R HA -0.219 4.121 4.340 0.000 0.000 0.313 44 R C 1.064 177.318 176.300 -0.078 0.000 1.202 44 R CA 0.839 56.812 56.100 -0.211 0.000 0.852 44 R CB -1.856 28.416 30.300 -0.046 0.000 1.292 44 R HN 1.092 nan 8.270 nan 0.000 0.519 45 G N 0.017 108.790 108.800 -0.044 0.000 2.175 45 G HA2 -0.326 3.634 3.960 0.000 0.000 0.265 45 G HA3 -0.326 3.634 3.960 0.000 0.000 0.265 45 G C 0.282 175.060 174.900 -0.204 0.000 0.979 45 G CA 0.509 45.507 45.100 -0.170 0.000 0.663 45 G HN 0.346 nan 8.290 nan 0.000 0.533 46 L N 0.671 121.910 121.223 0.026 0.000 2.672 46 L HA 0.229 4.569 4.340 0.000 0.000 0.238 46 L C 0.603 177.580 176.870 0.179 0.000 1.392 46 L CA -1.041 53.843 54.840 0.072 0.000 1.238 46 L CB -0.448 41.681 42.059 0.118 0.000 1.548 46 L HN 0.138 nan 8.230 nan 0.000 0.423 47 W N 1.531 122.799 121.300 -0.053 0.000 2.385 47 W HA 0.260 4.920 4.660 0.000 0.000 0.336 47 W C 0.902 177.284 176.519 -0.228 0.000 1.351 47 W CA -0.628 56.608 57.345 -0.181 0.000 1.295 47 W CB -0.015 29.429 29.460 -0.026 0.000 1.239 47 W HN 0.235 nan 8.180 nan 0.000 0.565 48 G N 3.328 111.864 108.800 -0.441 0.000 2.687 48 G HA2 0.660 4.620 3.960 0.000 0.000 0.301 48 G HA3 0.660 4.620 3.960 0.000 0.000 0.301 48 G C -2.163 172.026 174.900 -1.186 0.000 1.416 48 G CA -0.599 44.143 45.100 -0.597 0.000 1.005 48 G HN 0.243 nan 8.290 nan 0.000 0.509 49 Y N -0.051 120.021 120.300 -0.381 0.000 2.602 49 Y HA 0.808 5.358 4.550 0.000 0.000 0.342 49 Y C 0.458 176.441 175.900 0.140 0.000 1.029 49 Y CA -1.012 56.981 58.100 -0.178 0.000 1.080 49 Y CB 2.736 41.157 38.460 -0.065 0.000 1.284 49 Y HN 0.464 nan 8.280 nan 0.000 0.485 50 T N 0.532 115.299 114.554 0.356 0.000 2.952 50 T HA 0.727 5.077 4.350 0.000 0.000 0.305 50 T C -0.245 174.574 174.700 0.198 0.000 1.064 50 T CA -0.587 61.692 62.100 0.298 0.000 1.008 50 T CB 1.801 70.860 68.868 0.318 0.000 1.078 50 T HN 1.040 nan 8.240 nan 0.000 0.459 51 G N 1.392 110.286 108.800 0.156 0.000 2.772 51 G HA2 0.714 4.674 3.960 0.000 0.000 0.284 51 G HA3 0.714 4.674 3.960 0.000 0.000 0.284 51 G C -2.096 172.873 174.900 0.114 0.000 1.217 51 G CA -0.691 44.482 45.100 0.121 0.000 0.831 51 G HN 0.684 nan 8.290 nan 0.000 0.523 52 L N 0.067 121.356 121.223 0.110 0.000 2.386 52 L HA 0.547 4.887 4.340 0.000 0.000 0.271 52 L C -1.665 175.304 176.870 0.165 0.000 0.993 52 L CA -0.926 53.981 54.840 0.112 0.000 0.819 52 L CB 2.564 44.662 42.059 0.064 0.000 1.294 52 L HN 0.600 nan 8.230 nan 0.000 0.414 53 Y N 3.422 123.744 120.300 0.038 0.000 2.338 53 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 53 Y C 0.060 175.980 175.900 0.034 0.000 0.965 53 Y CA -1.224 56.901 58.100 0.043 0.000 1.208 53 Y CB 0.896 39.380 38.460 0.041 0.000 1.132 53 Y HN 0.563 nan 8.280 nan 0.000 0.469 54 K N 4.907 125.032 120.400 -0.457 0.000 3.148 54 K HA -0.249 4.071 4.320 0.000 0.000 0.267 54 K C 0.965 177.475 176.600 -0.150 0.000 0.996 54 K CA 0.993 57.056 56.287 -0.373 0.000 0.737 54 K CB -1.582 30.575 32.500 -0.572 0.000 1.308 54 K HN 1.329 nan 8.250 nan 0.000 0.470 55 G N -1.661 107.094 108.800 -0.075 0.000 2.234 55 G HA2 -0.330 3.631 3.960 0.000 0.000 0.260 55 G HA3 -0.330 3.631 3.960 0.000 0.000 0.260 55 G C 0.199 175.105 174.900 0.011 0.000 0.987 55 G CA 0.188 45.273 45.100 -0.025 0.000 0.625 55 G HN 0.281 nan 8.290 nan 0.000 0.532 56 V N 2.124 122.059 119.914 0.035 0.000 2.472 56 V HA 0.522 4.642 4.120 0.000 0.000 0.290 56 V C -1.908 174.243 176.094 0.095 0.000 1.037 56 V CA -1.793 60.547 62.300 0.067 0.000 0.908 56 V CB 1.833 33.709 31.823 0.087 0.000 0.985 56 V HN 0.068 nan 8.190 nan 0.000 0.454 57 P HA 0.237 nan 4.420 nan 0.000 0.267 57 P C -0.964 176.395 177.300 0.097 0.000 1.205 57 P CA 0.197 63.347 63.100 0.084 0.000 0.765 57 P CB 0.650 32.387 31.700 0.062 0.000 0.828 58 V N 3.194 123.176 119.914 0.113 0.000 2.808 58 V HA 0.382 4.502 4.120 0.000 0.000 0.308 58 V C -0.166 176.003 176.094 0.124 0.000 1.099 58 V CA -0.422 61.940 62.300 0.104 0.000 0.920 58 V CB 2.435 34.313 31.823 0.093 0.000 1.014 58 V HN 0.384 nan 8.190 nan 0.000 0.425 59 S N 2.253 118.031 115.700 0.129 0.000 2.578 59 S HA 0.804 5.274 4.470 0.000 0.000 0.301 59 S C -0.713 173.993 174.600 0.177 0.000 1.091 59 S CA -0.608 57.714 58.200 0.205 0.000 1.032 59 S CB 2.010 65.350 63.200 0.233 0.000 1.064 59 S HN 0.499 nan 8.310 nan 0.000 0.508 60 V N 3.007 123.060 119.914 0.231 0.000 2.447 60 V HA 0.477 4.597 4.120 0.000 0.000 0.292 60 V C -0.665 175.581 176.094 0.253 0.000 1.021 60 V CA -0.621 61.794 62.300 0.192 0.000 0.850 60 V CB 1.298 33.211 31.823 0.149 0.000 1.005 60 V HN 0.782 nan 8.190 nan 0.000 0.426 61 Q N 2.884 122.808 119.800 0.207 0.000 2.333 61 Q HA 0.540 4.880 4.340 0.000 0.000 0.267 61 Q C -0.338 175.754 176.000 0.153 0.000 1.012 61 Q CA -0.126 55.799 55.803 0.202 0.000 0.824 61 Q CB 2.035 30.909 28.738 0.227 0.000 1.290 61 Q HN 0.730 nan 8.270 nan 0.000 0.449 62 T N 2.970 117.614 114.554 0.150 0.000 2.884 62 T HA 0.223 4.573 4.350 0.000 0.000 0.298 62 T C 0.951 175.689 174.700 0.064 0.000 0.998 62 T CA 0.512 62.672 62.100 0.099 0.000 1.124 62 T CB 0.807 69.723 68.868 0.081 0.000 0.931 62 T HN 0.807 nan 8.240 nan 0.000 0.531 63 T N -0.002 114.572 114.554 0.034 0.000 3.023 63 T HA 0.493 4.843 4.350 0.000 0.000 0.249 63 T C 1.114 175.810 174.700 -0.007 0.000 1.050 63 T CA 0.349 62.459 62.100 0.017 0.000 1.088 63 T CB -0.194 68.679 68.868 0.007 0.000 0.946 63 T HN 1.144 nan 8.240 nan 0.000 0.480 64 G N 1.537 110.324 108.800 -0.023 0.000 2.757 64 G HA2 -0.059 3.901 3.960 0.000 0.000 0.638 64 G HA3 -0.059 3.901 3.960 0.000 0.000 0.638 64 G C -0.643 174.233 174.900 -0.039 0.000 1.344 64 G CA -0.508 44.567 45.100 -0.042 0.000 0.855 64 G HN 0.570 nan 8.290 nan 0.000 0.537 65 M N 0.892 120.465 119.600 -0.045 0.000 2.318 65 M HA 0.575 5.055 4.480 0.000 0.000 0.347 65 M C 0.791 177.077 176.300 -0.024 0.000 1.175 65 M CA 0.736 56.013 55.300 -0.038 0.000 1.075 65 M CB 1.306 33.874 32.600 -0.055 0.000 1.614 65 M HN 2.567 nan 8.290 nan 0.000 0.456 66 G N 0.980 109.772 108.800 -0.014 0.000 2.692 66 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 66 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 66 G C 0.269 175.160 174.900 -0.015 0.000 1.243 66 G CA -0.277 44.818 45.100 -0.007 0.000 0.782 66 G HN 0.890 nan 8.290 nan 0.000 0.625 67 T N -1.388 113.159 114.554 -0.012 0.000 2.951 67 T HA 0.059 4.409 4.350 0.000 0.000 0.268 67 T C 0.033 174.733 174.700 0.001 0.000 1.073 67 T CA 1.872 63.967 62.100 -0.009 0.000 1.134 67 T CB -0.510 68.357 68.868 -0.002 0.000 0.884 67 T HN 0.403 nan 8.240 nan 0.000 0.479 68 P HA -0.060 nan 4.420 nan 0.000 0.215 68 P C 2.092 179.372 177.300 -0.033 0.000 1.157 68 P CA 1.109 64.196 63.100 -0.022 0.000 0.863 68 P CB -0.211 31.473 31.700 -0.026 0.000 0.787 69 S N -0.893 114.788 115.700 -0.032 0.000 2.355 69 S HA -0.134 4.336 4.470 0.000 0.000 0.222 69 S C 2.000 176.577 174.600 -0.038 0.000 1.031 69 S CA 1.372 59.546 58.200 -0.043 0.000 0.993 69 S CB -1.104 62.077 63.200 -0.030 0.000 0.859 69 S HN 0.038 nan 8.310 nan 0.000 0.453 70 A N 1.364 124.171 122.820 -0.022 0.000 1.933 70 A HA 0.175 4.495 4.320 0.000 0.000 0.218 70 A C 2.440 180.023 177.584 -0.002 0.000 1.175 70 A CA 1.884 53.913 52.037 -0.014 0.000 0.628 70 A CB -1.340 17.647 19.000 -0.022 0.000 0.814 70 A HN 0.753 nan 8.150 nan 0.000 0.444 71 A N -0.096 122.734 122.820 0.017 0.000 1.902 71 A HA -0.094 4.226 4.320 0.000 0.000 0.217 71 A C 2.130 179.737 177.584 0.037 0.000 1.181 71 A CA 1.502 53.578 52.037 0.066 0.000 0.623 71 A CB -0.577 18.531 19.000 0.180 0.000 0.818 71 A HN 0.501 nan 8.150 nan 0.000 0.443 72 I N -0.434 120.118 120.570 -0.030 0.000 2.127 72 I HA -0.240 3.930 4.170 0.000 0.000 0.241 72 I C 2.383 178.461 176.117 -0.064 0.000 1.075 72 I CA 1.397 62.630 61.300 -0.112 0.000 1.334 72 I CB -0.301 37.504 38.000 -0.325 0.000 1.040 72 I HN 0.175 nan 8.210 nan 0.000 0.405 73 V N 0.296 120.189 119.914 -0.036 0.000 2.332 73 V HA -0.251 3.869 4.120 0.000 0.000 0.248 73 V C 2.392 178.505 176.094 0.032 0.000 1.055 73 V CA 1.542 63.852 62.300 0.018 0.000 1.038 73 V CB -0.495 31.349 31.823 0.035 0.000 0.651 73 V HN 0.238 nan 8.190 nan 0.000 0.450 74 V N -0.256 119.671 119.914 0.022 0.000 2.261 74 V HA -0.226 3.894 4.120 0.000 0.000 0.246 74 V C 2.601 178.705 176.094 0.017 0.000 1.047 74 V CA 1.974 64.287 62.300 0.021 0.000 1.015 74 V CB -0.654 31.175 31.823 0.010 0.000 0.642 74 V HN 0.562 nan 8.190 nan 0.000 0.446 75 E N 0.129 120.339 120.200 0.016 0.000 2.070 75 E HA -0.269 4.081 4.350 0.000 0.000 0.197 75 E C 2.177 178.792 176.600 0.025 0.000 1.004 75 E CA 1.762 58.174 56.400 0.019 0.000 0.805 75 E CB -0.233 29.495 29.700 0.047 0.000 0.744 75 E HN 0.727 nan 8.360 nan 0.000 0.451 76 E N 0.477 120.696 120.200 0.032 0.000 2.107 76 E HA -0.078 4.272 4.350 0.000 0.000 0.191 76 E C 2.395 179.011 176.600 0.027 0.000 0.982 76 E CA 0.352 56.775 56.400 0.038 0.000 0.809 76 E CB -0.091 29.646 29.700 0.062 0.000 0.756 76 E HN 0.203 nan 8.360 nan 0.000 0.459 77 L N 0.788 122.031 121.223 0.032 0.000 2.083 77 L HA -0.162 4.178 4.340 0.000 0.000 0.209 77 L C 2.430 179.307 176.870 0.011 0.000 1.083 77 L CA 0.673 55.529 54.840 0.026 0.000 0.752 77 L CB -0.218 41.869 42.059 0.047 0.000 0.899 77 L HN 0.039 nan 8.230 nan 0.000 0.433 78 V N -0.399 119.522 119.914 0.013 0.000 2.515 78 V HA -0.247 3.873 4.120 0.000 0.000 0.250 78 V C 2.534 178.630 176.094 0.004 0.000 1.058 78 V CA 1.568 63.872 62.300 0.007 0.000 1.064 78 V CB -0.592 31.233 31.823 0.003 0.000 0.675 78 V HN 0.406 nan 8.190 nan 0.000 0.461 79 R N -0.383 120.120 120.500 0.005 0.000 2.092 79 R HA -0.000 4.340 4.340 0.000 0.000 0.231 79 R C 2.184 178.482 176.300 -0.005 0.000 1.119 79 R CA 1.123 57.226 56.100 0.004 0.000 0.970 79 R CB -0.284 30.022 30.300 0.011 0.000 0.864 79 R HN 0.415 nan 8.270 nan 0.000 0.440 80 L N -0.998 120.216 121.223 -0.016 0.000 2.376 80 L HA 0.023 4.363 4.340 0.000 0.000 0.219 80 L C 1.368 178.217 176.870 -0.036 0.000 1.133 80 L CA 1.021 55.839 54.840 -0.038 0.000 0.816 80 L CB 0.069 42.081 42.059 -0.077 0.000 0.933 80 L HN 0.551 nan 8.230 nan 0.000 0.449 81 G N -1.202 107.586 108.800 -0.020 0.000 2.273 81 G HA2 -0.132 3.828 3.960 0.000 0.000 0.162 81 G HA3 -0.132 3.828 3.960 0.000 0.000 0.162 81 G C 0.363 175.260 174.900 -0.004 0.000 1.006 81 G CA -0.260 44.832 45.100 -0.013 0.000 0.704 81 G HN 0.374 nan 8.290 nan 0.000 0.487 82 A N 0.441 123.260 122.820 -0.001 0.000 2.546 82 A HA 0.615 4.935 4.320 0.000 0.000 0.243 82 A C 1.236 178.831 177.584 0.018 0.000 1.063 82 A CA 1.488 53.533 52.037 0.014 0.000 0.757 82 A CB 0.295 19.309 19.000 0.024 0.000 0.991 82 A HN 0.614 nan 8.150 nan 0.000 0.503 83 R N 1.541 122.055 120.500 0.023 0.000 2.225 83 R HA 0.271 4.611 4.340 0.000 0.000 0.194 83 R C -0.745 175.573 176.300 0.030 0.000 0.949 83 R CA 0.601 56.715 56.100 0.023 0.000 1.088 83 R CB 0.549 30.861 30.300 0.021 0.000 1.106 83 R HN 0.520 nan 8.270 nan 0.000 0.566 84 V N 3.054 122.989 119.914 0.036 0.000 2.376 84 V HA 0.388 4.508 4.120 0.000 0.000 0.287 84 V C -1.345 174.779 176.094 0.049 0.000 1.015 84 V CA -0.786 61.540 62.300 0.043 0.000 0.834 84 V CB 1.542 33.389 31.823 0.040 0.000 1.001 84 V HN 0.065 nan 8.190 nan 0.000 0.428 85 L N 6.098 127.357 121.223 0.060 0.000 2.316 85 L HA 0.622 4.962 4.340 0.000 0.000 0.280 85 L C -0.252 176.668 176.870 0.084 0.000 1.006 85 L CA -0.263 54.617 54.840 0.067 0.000 0.836 85 L CB 1.815 43.914 42.059 0.066 0.000 1.221 85 L HN 0.363 nan 8.230 nan 0.000 0.418 86 V N 3.404 123.359 119.914 0.069 0.000 2.357 86 V HA 0.468 4.588 4.120 0.000 0.000 0.284 86 V C 0.305 176.434 176.094 0.059 0.000 1.018 86 V CA -0.755 61.591 62.300 0.077 0.000 0.841 86 V CB 1.625 33.478 31.823 0.050 0.000 0.991 86 V HN 0.740 nan 8.190 nan 0.000 0.437 87 R N 4.339 124.881 120.500 0.070 0.000 2.438 87 R HA 0.541 4.881 4.340 0.000 0.000 0.287 87 R C -0.745 175.570 176.300 0.026 0.000 1.077 87 R CA -0.276 55.844 56.100 0.033 0.000 1.034 87 R CB 1.224 31.523 30.300 -0.001 0.000 0.993 87 R HN 0.609 nan 8.270 nan 0.000 0.459 88 V N 2.144 122.066 119.914 0.013 0.000 2.340 88 V HA 0.717 4.837 4.120 0.000 0.000 0.277 88 V C 0.053 176.150 176.094 0.005 0.000 1.017 88 V CA -0.327 61.976 62.300 0.005 0.000 0.820 88 V CB 0.883 32.702 31.823 -0.007 0.000 1.028 88 V HN 0.905 nan 8.190 nan 0.000 0.436 89 G N 3.254 112.053 108.800 -0.002 0.000 3.262 89 G HA2 0.885 4.845 3.960 0.000 0.000 0.229 89 G HA3 0.885 4.845 3.960 0.000 0.000 0.229 89 G C -0.303 174.592 174.900 -0.009 0.000 1.280 89 G CA -0.021 45.075 45.100 -0.007 0.000 0.951 89 G HN 0.988 nan 8.290 nan 0.000 0.589 90 T N -3.287 111.263 114.554 -0.007 0.000 2.907 90 T HA 0.842 5.192 4.350 0.000 0.000 0.290 90 T C -0.437 174.269 174.700 0.010 0.000 1.066 90 T CA -0.131 61.969 62.100 -0.001 0.000 1.012 90 T CB 1.871 70.737 68.868 -0.002 0.000 1.184 90 T HN 1.934 nan 8.240 nan 0.000 0.522 91 A N -0.340 122.491 122.820 0.018 0.000 2.612 91 A HA 0.841 5.161 4.320 0.000 0.000 0.293 91 A C -0.279 177.328 177.584 0.037 0.000 1.075 91 A CA -0.592 51.462 52.037 0.029 0.000 0.680 91 A CB 1.076 20.080 19.000 0.007 0.000 1.279 91 A HN 1.454 nan 8.150 nan 0.000 0.411 92 G N 0.541 109.373 108.800 0.053 0.000 2.335 92 G HA2 0.676 4.636 3.960 0.000 0.000 0.314 92 G HA3 0.676 4.636 3.960 0.000 0.000 0.314 92 G C 0.296 175.246 174.900 0.084 0.000 1.129 92 G CA 0.342 45.464 45.100 0.038 0.000 0.912 92 G HN 1.752 nan 8.290 nan 0.000 0.443 93 A N 1.965 124.817 122.820 0.054 0.000 2.546 93 A HA 0.487 4.807 4.320 0.000 0.000 0.243 93 A C 1.634 179.288 177.584 0.116 0.000 1.063 93 A CA 0.601 52.677 52.037 0.065 0.000 0.757 93 A CB 0.463 19.485 19.000 0.036 0.000 0.991 93 A HN 1.531 nan 8.150 nan 0.000 0.503 94 A N 2.667 125.586 122.820 0.165 0.000 1.935 94 A HA 0.259 4.579 4.320 0.000 0.000 0.214 94 A C 1.626 179.301 177.584 0.151 0.000 1.178 94 A CA 1.507 53.704 52.037 0.266 0.000 0.640 94 A CB -0.543 18.641 19.000 0.307 0.000 0.825 94 A HN 1.205 nan 8.150 nan 0.000 0.447 95 S N -1.160 114.596 115.700 0.093 0.000 2.667 95 S HA 0.459 4.929 4.470 0.000 0.000 0.292 95 S C 0.849 175.471 174.600 0.038 0.000 1.108 95 S CA 0.194 58.430 58.200 0.060 0.000 0.992 95 S CB 0.988 64.215 63.200 0.045 0.000 1.269 95 S HN 0.640 nan 8.310 nan 0.000 0.528 96 S N -0.384 115.331 115.700 0.025 0.000 2.540 96 S HA 0.080 4.550 4.470 0.000 0.000 0.222 96 S C 0.859 175.466 174.600 0.013 0.000 1.008 96 S CA 0.134 58.344 58.200 0.017 0.000 0.939 96 S CB -0.450 62.757 63.200 0.013 0.000 0.865 96 S HN 0.782 nan 8.310 nan 0.000 0.499 97 D N 1.395 121.803 120.400 0.012 0.000 2.347 97 D HA 0.040 4.680 4.640 0.000 0.000 0.215 97 D C 0.492 176.795 176.300 0.006 0.000 0.976 97 D CA 0.072 54.076 54.000 0.007 0.000 0.884 97 D CB 0.003 40.805 40.800 0.003 0.000 0.915 97 D HN 0.377 nan 8.370 nan 0.000 0.526 98 L N 0.966 122.195 121.223 0.009 0.000 2.282 98 L HA 0.549 4.889 4.340 0.000 0.000 0.288 98 L C -0.059 176.817 176.870 0.011 0.000 1.033 98 L CA -0.702 54.143 54.840 0.008 0.000 0.807 98 L CB 1.700 43.765 42.059 0.009 0.000 1.209 98 L HN -0.030 nan 8.230 nan 0.000 0.423 99 A N 5.508 128.334 122.820 0.011 0.000 2.355 99 A HA 0.790 5.110 4.320 0.000 0.000 0.324 99 A C -2.570 175.021 177.584 0.011 0.000 1.117 99 A CA -1.814 50.230 52.037 0.011 0.000 0.785 99 A CB 1.079 20.087 19.000 0.013 0.000 1.254 99 A HN 0.420 nan 8.150 nan 0.000 0.453 100 P HA 0.252 nan 4.420 nan 0.000 0.262 100 P C 1.034 178.336 177.300 0.002 0.000 1.182 100 P CA 2.237 65.339 63.100 0.004 0.000 0.761 100 P CB 0.630 32.331 31.700 0.002 0.000 0.795 101 G N 1.796 110.595 108.800 -0.002 0.000 2.238 101 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 101 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 101 G C 0.213 175.116 174.900 0.005 0.000 0.996 101 G CA -0.366 44.731 45.100 -0.006 0.000 0.632 101 G HN 0.557 nan 8.290 nan 0.000 0.503 102 E N 0.416 120.626 120.200 0.015 0.000 2.366 102 E HA 0.576 4.926 4.350 0.000 0.000 0.266 102 E C 0.495 177.113 176.600 0.030 0.000 1.051 102 E CA -0.407 56.012 56.400 0.031 0.000 0.884 102 E CB 0.433 30.148 29.700 0.025 0.000 1.006 102 E HN 0.338 nan 8.360 nan 0.000 0.417 103 L N 4.109 125.368 121.223 0.061 0.000 2.344 103 L HA 0.504 4.844 4.340 0.000 0.000 0.272 103 L C -0.161 176.744 176.870 0.059 0.000 1.035 103 L CA -0.764 54.112 54.840 0.060 0.000 0.807 103 L CB 1.080 43.193 42.059 0.089 0.000 1.237 103 L HN 0.485 nan 8.230 nan 0.000 0.442 104 I N 2.170 122.761 120.570 0.035 0.000 2.468 104 I HA 0.233 4.403 4.170 0.000 0.000 0.285 104 I C -0.627 175.506 176.117 0.026 0.000 1.039 104 I CA -0.613 60.695 61.300 0.014 0.000 1.074 104 I CB 2.347 40.345 38.000 -0.003 0.000 1.228 104 I HN 0.176 nan 8.210 nan 0.000 0.436 105 V N 6.299 126.216 119.914 0.006 0.000 2.322 105 V HA 0.281 4.401 4.120 0.000 0.000 0.258 105 V C 0.872 177.031 176.094 0.108 0.000 1.074 105 V CA -0.571 61.748 62.300 0.030 0.000 0.909 105 V CB 0.984 32.751 31.823 -0.094 0.000 1.090 105 V HN 0.834 nan 8.190 nan 0.000 0.486 106 A N 4.197 127.114 122.820 0.162 0.000 2.513 106 A HA 0.030 4.350 4.320 0.000 0.000 0.274 106 A C 1.305 179.003 177.584 0.190 0.000 1.115 106 A CA 0.294 52.444 52.037 0.188 0.000 0.792 106 A CB -0.019 19.150 19.000 0.282 0.000 1.053 106 A HN 0.930 nan 8.150 nan 0.000 0.515 107 Q N 2.562 122.386 119.800 0.039 0.000 2.331 107 Q HA 0.246 4.586 4.340 0.000 0.000 0.203 107 Q C 0.675 176.463 176.000 -0.353 0.000 0.944 107 Q CA 1.037 56.649 55.803 -0.319 0.000 0.892 107 Q CB 0.147 28.745 28.738 -0.234 0.000 0.983 107 Q HN 0.960 nan 8.270 nan 0.000 0.482 108 G N -0.666 108.078 108.800 -0.092 0.000 2.523 108 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 108 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 108 G C -2.026 172.947 174.900 0.121 0.000 1.450 108 G CA -0.262 44.830 45.100 -0.012 0.000 0.790 108 G HN 0.173 nan 8.290 nan 0.000 0.496 109 A N 0.004 122.905 122.820 0.135 0.000 2.375 109 A HA 0.690 5.010 4.320 0.000 0.000 0.295 109 A C -0.348 177.192 177.584 -0.074 0.000 1.066 109 A CA -0.496 51.537 52.037 -0.007 0.000 0.722 109 A CB 1.588 20.542 19.000 -0.075 0.000 1.206 109 A HN 1.471 nan 8.150 nan 0.000 0.435 110 V N 4.925 124.728 119.914 -0.185 0.000 2.485 110 V HA 0.189 4.309 4.120 0.000 0.000 0.287 110 V C -1.748 174.240 176.094 -0.177 0.000 1.022 110 V CA -0.543 61.627 62.300 -0.217 0.000 1.067 110 V CB 0.799 32.357 31.823 -0.441 0.000 0.967 110 V HN 0.767 nan 8.190 nan 0.000 0.479 111 P HA 0.214 nan 4.420 nan 0.000 0.260 111 P C 0.027 177.316 177.300 -0.019 0.000 1.651 111 P CA 0.072 63.160 63.100 -0.020 0.000 1.139 111 P CB 0.377 32.115 31.700 0.063 0.000 1.756 112 L N 2.211 123.403 121.223 -0.052 0.000 2.818 112 L HA 0.201 4.541 4.340 0.000 0.000 0.243 112 L C 0.993 177.874 176.870 0.019 0.000 1.185 112 L CA -0.103 54.736 54.840 -0.002 0.000 0.988 112 L CB -0.081 41.964 42.059 -0.023 0.000 1.292 112 L HN 0.302 nan 8.230 nan 0.000 0.519 113 D N -0.736 119.669 120.400 0.010 0.000 2.228 113 D HA 0.177 4.817 4.640 0.000 0.000 0.247 113 D C 0.864 177.176 176.300 0.020 0.000 0.995 113 D CA -0.466 53.543 54.000 0.014 0.000 0.903 113 D CB 2.440 43.242 40.800 0.003 0.000 1.205 113 D HN -0.032 nan 8.370 nan 0.000 0.459 114 G N 0.272 109.079 108.800 0.013 0.000 2.712 114 G HA2 -0.105 3.855 3.960 0.000 0.000 0.212 114 G HA3 -0.105 3.855 3.960 0.000 0.000 0.212 114 G C 1.174 176.066 174.900 -0.013 0.000 1.142 114 G CA 0.477 45.579 45.100 0.003 0.000 0.789 114 G HN 0.551 nan 8.290 nan 0.000 0.535 115 T N 1.404 115.957 114.554 -0.003 0.000 2.701 115 T HA -0.152 4.198 4.350 0.000 0.000 0.263 115 T C 2.895 177.639 174.700 0.074 0.000 1.040 115 T CA 2.091 64.187 62.100 -0.006 0.000 1.147 115 T CB -0.667 68.223 68.868 0.037 0.000 0.865 115 T HN 0.505 nan 8.240 nan 0.000 0.426 116 T N 1.144 115.762 114.554 0.106 0.000 2.788 116 T HA -0.122 4.228 4.350 0.000 0.000 0.268 116 T C 1.977 176.725 174.700 0.080 0.000 1.044 116 T CA 1.044 63.220 62.100 0.127 0.000 1.139 116 T CB -0.327 68.588 68.868 0.079 0.000 0.867 116 T HN 0.267 nan 8.240 nan 0.000 0.454 117 R N 0.871 121.397 120.500 0.043 0.000 2.096 117 R HA -0.103 4.237 4.340 0.000 0.000 0.235 117 R C 2.701 179.002 176.300 0.002 0.000 1.127 117 R CA 1.609 57.723 56.100 0.024 0.000 0.968 117 R CB -0.289 30.022 30.300 0.019 0.000 0.861 117 R HN 0.619 nan 8.270 nan 0.000 0.440 118 Q N -0.870 118.908 119.800 -0.036 0.000 2.187 118 Q HA -0.142 4.198 4.340 0.000 0.000 0.199 118 Q C 1.421 177.372 176.000 -0.081 0.000 0.957 118 Q CA 1.160 56.907 55.803 -0.093 0.000 0.857 118 Q CB 0.035 28.664 28.738 -0.183 0.000 0.929 118 Q HN 0.495 nan 8.270 nan 0.000 0.453 119 Y N -0.162 120.108 120.300 -0.051 0.000 2.314 119 Y HA -0.105 4.445 4.550 0.000 0.000 0.293 119 Y C 1.739 177.587 175.900 -0.088 0.000 1.129 119 Y CA 0.601 58.660 58.100 -0.068 0.000 1.201 119 Y CB 0.385 38.794 38.460 -0.084 0.000 0.999 119 Y HN 0.104 nan 8.280 nan 0.000 0.541 120 L N -0.245 121.016 121.223 0.064 0.000 2.591 120 L HA -0.005 4.335 4.340 0.000 0.000 0.228 120 L C 0.295 177.166 176.870 0.002 0.000 1.133 120 L CA 0.479 55.309 54.840 -0.016 0.000 0.880 120 L CB -0.187 41.839 42.059 -0.054 0.000 1.033 120 L HN 0.201 nan 8.230 nan 0.000 0.450 121 E N -0.094 120.111 120.200 0.009 0.000 2.476 121 E HA -0.294 4.056 4.350 0.000 0.000 0.251 121 E C 1.168 177.772 176.600 0.007 0.000 1.130 121 E CA 0.232 56.634 56.400 0.003 0.000 0.736 121 E CB -1.577 28.126 29.700 0.005 0.000 1.298 121 E HN 0.686 nan 8.360 nan 0.000 0.400 122 G N -0.128 108.679 108.800 0.012 0.000 2.199 122 G HA2 -0.381 3.579 3.960 0.000 0.000 0.254 122 G HA3 -0.381 3.579 3.960 0.000 0.000 0.254 122 G C 0.360 175.277 174.900 0.029 0.000 0.982 122 G CA 0.393 45.505 45.100 0.019 0.000 0.632 122 G HN 0.284 nan 8.290 nan 0.000 0.529 123 R N 1.095 121.613 120.500 0.030 0.000 2.594 123 R HA 0.423 4.763 4.340 0.000 0.000 0.272 123 R C -1.953 174.394 176.300 0.077 0.000 1.074 123 R CA -1.147 54.980 56.100 0.046 0.000 1.105 123 R CB 0.206 30.530 30.300 0.041 0.000 1.008 123 R HN 0.159 nan 8.270 nan 0.000 0.472 124 P HA 0.047 nan 4.420 nan 0.000 0.272 124 P C -1.521 175.907 177.300 0.214 0.000 1.240 124 P CA 0.120 63.287 63.100 0.111 0.000 0.791 124 P CB 0.385 32.127 31.700 0.071 0.000 0.978 125 Y N -0.690 119.616 120.300 0.009 0.000 2.638 125 Y HA 0.475 5.025 4.550 0.000 0.000 0.334 125 Y C -1.721 174.180 175.900 0.002 0.000 1.182 125 Y CA -0.981 57.123 58.100 0.007 0.000 1.102 125 Y CB 0.826 39.295 38.460 0.015 0.000 1.343 125 Y HN 0.411 nan 8.280 nan 0.000 0.463 126 A N 5.767 128.169 122.820 -0.696 0.000 2.508 126 A HA 0.654 4.974 4.320 0.000 0.000 0.336 126 A C -2.965 174.276 177.584 -0.572 0.000 1.360 126 A CA -1.746 50.012 52.037 -0.465 0.000 0.841 126 A CB -0.140 18.655 19.000 -0.341 0.000 1.136 126 A HN 0.370 nan 8.150 nan 0.000 0.489 127 P HA 0.262 nan 4.420 nan 0.000 0.265 127 P C -0.310 177.045 177.300 0.093 0.000 1.222 127 P CA 0.289 63.464 63.100 0.126 0.000 0.767 127 P CB 0.803 32.678 31.700 0.291 0.000 0.801 128 V N 2.362 122.216 119.914 -0.100 0.000 2.962 128 V HA 0.764 4.884 4.120 0.000 0.000 0.313 128 V C -2.521 173.063 176.094 -0.851 0.000 1.099 128 V CA -2.960 59.071 62.300 -0.447 0.000 0.971 128 V CB 2.329 33.923 31.823 -0.382 0.000 1.028 128 V HN 0.256 nan 8.190 nan 0.000 0.430 129 P HA 0.202 nan 4.420 nan 0.000 0.277 129 P C -0.772 176.278 177.300 -0.415 0.000 1.276 129 P CA -0.015 62.414 63.100 -1.118 0.000 0.788 129 P CB 0.651 31.798 31.700 -0.922 0.000 1.114 130 D N 0.259 120.549 120.400 -0.184 0.000 2.425 130 D HA 0.024 4.664 4.640 0.000 0.000 0.247 130 D C -1.074 175.222 176.300 -0.007 0.000 1.147 130 D CA -1.550 52.412 54.000 -0.064 0.000 0.879 130 D CB 0.396 41.196 40.800 -0.001 0.000 1.179 130 D HN 0.128 nan 8.370 nan 0.000 0.456 131 P HA -0.212 nan 4.420 nan 0.000 0.215 131 P C 0.866 178.270 177.300 0.174 0.000 1.157 131 P CA 1.168 64.325 63.100 0.095 0.000 0.874 131 P CB 0.247 31.975 31.700 0.048 0.000 0.790 132 E N -0.091 120.166 120.200 0.095 0.000 2.038 132 E HA -0.103 4.247 4.350 0.000 0.000 0.195 132 E C 2.300 178.951 176.600 0.085 0.000 1.000 132 E CA 0.917 57.364 56.400 0.078 0.000 0.803 132 E CB -1.201 28.526 29.700 0.046 0.000 0.750 132 E HN 0.087 nan 8.360 nan 0.000 0.448 133 V N 1.630 121.596 119.914 0.086 0.000 2.287 133 V HA -0.262 3.858 4.120 0.000 0.000 0.248 133 V C 2.217 178.379 176.094 0.113 0.000 1.053 133 V CA 1.996 64.346 62.300 0.083 0.000 1.027 133 V CB -0.674 31.197 31.823 0.080 0.000 0.646 133 V HN 0.170 nan 8.190 nan 0.000 0.447 134 F N 1.400 121.354 119.950 0.008 0.000 2.069 134 F HA -0.228 4.299 4.527 0.000 0.000 0.298 134 F C 2.634 178.510 175.800 0.127 0.000 1.113 134 F CA 2.389 60.408 58.000 0.031 0.000 1.214 134 F CB -0.522 38.465 39.000 -0.022 0.000 0.978 134 F HN -0.065 nan 8.300 nan 0.000 0.474 135 R N 0.351 120.820 120.500 -0.052 0.000 2.091 135 R HA -0.175 4.165 4.340 0.000 0.000 0.238 135 R C 2.363 178.615 176.300 -0.079 0.000 1.136 135 R CA 1.412 57.449 56.100 -0.105 0.000 0.959 135 R CB -0.741 29.575 30.300 0.027 0.000 0.856 135 R HN 0.447 nan 8.270 nan 0.000 0.437 136 A N 1.005 123.808 122.820 -0.027 0.000 1.877 136 A HA -0.143 4.177 4.320 0.000 0.000 0.216 136 A C 2.207 179.784 177.584 -0.013 0.000 1.186 136 A CA 1.254 53.283 52.037 -0.014 0.000 0.620 136 A CB -0.551 18.454 19.000 0.009 0.000 0.822 136 A HN 0.337 nan 8.150 nan 0.000 0.443 137 L N -2.217 118.996 121.223 -0.017 0.000 2.046 137 L HA -0.204 4.136 4.340 0.000 0.000 0.208 137 L C 2.596 179.474 176.870 0.014 0.000 1.077 137 L CA 1.326 56.161 54.840 -0.008 0.000 0.747 137 L CB -0.477 41.581 42.059 -0.001 0.000 0.896 137 L HN 0.730 nan 8.230 nan 0.000 0.432 138 W N 1.489 122.625 121.300 -0.273 0.000 2.381 138 W HA -0.133 4.527 4.660 0.000 0.000 0.301 138 W C 2.654 179.071 176.519 -0.169 0.000 1.205 138 W CA 1.291 58.489 57.345 -0.245 0.000 1.285 138 W CB -0.387 28.833 29.460 -0.399 0.000 1.133 138 W HN 0.018 nan 8.180 nan 0.000 0.521 139 R N -0.357 120.161 120.500 0.029 0.000 2.061 139 R HA -0.143 4.197 4.340 0.000 0.000 0.230 139 R C 2.368 178.645 176.300 -0.038 0.000 1.140 139 R CA 1.477 57.538 56.100 -0.066 0.000 0.940 139 R CB -0.524 29.722 30.300 -0.090 0.000 0.839 139 R HN -0.131 nan 8.270 nan 0.000 0.429 140 R N 0.535 121.022 120.500 -0.022 0.000 2.103 140 R HA -0.118 4.222 4.340 0.000 0.000 0.242 140 R C 2.188 178.465 176.300 -0.040 0.000 1.142 140 R CA 1.719 57.809 56.100 -0.017 0.000 0.960 140 R CB -1.006 29.297 30.300 0.005 0.000 0.858 140 R HN 0.292 nan 8.270 nan 0.000 0.439 141 A N 1.146 123.924 122.820 -0.070 0.000 1.883 141 A HA -0.200 4.120 4.320 0.000 0.000 0.217 141 A C 2.141 179.543 177.584 -0.303 0.000 1.186 141 A CA 1.640 53.559 52.037 -0.197 0.000 0.624 141 A CB -0.421 18.348 19.000 -0.385 0.000 0.822 141 A HN 0.396 nan 8.150 nan 0.000 0.444 142 E N -0.496 119.584 120.200 -0.201 0.000 2.051 142 E HA -0.104 4.246 4.350 0.000 0.000 0.192 142 E C 2.410 178.968 176.600 -0.071 0.000 0.991 142 E CA 0.881 57.249 56.400 -0.054 0.000 0.799 142 E CB -0.303 29.422 29.700 0.042 0.000 0.748 142 E HN 0.603 nan 8.360 nan 0.000 0.449 143 A N 1.332 124.105 122.820 -0.077 0.000 1.873 143 A HA -0.216 4.104 4.320 0.000 0.000 0.218 143 A C 2.188 179.699 177.584 -0.123 0.000 1.193 143 A CA 1.411 53.401 52.037 -0.077 0.000 0.629 143 A CB -0.837 18.130 19.000 -0.056 0.000 0.826 143 A HN 0.176 nan 8.150 nan 0.000 0.447 144 L N -1.561 119.556 121.223 -0.178 0.000 2.201 144 L HA 0.060 4.400 4.340 0.000 0.000 0.212 144 L C 1.744 178.295 176.870 -0.531 0.000 1.105 144 L CA 0.689 55.313 54.840 -0.359 0.000 0.775 144 L CB -0.660 41.153 42.059 -0.411 0.000 0.913 144 L HN 0.683 nan 8.230 nan 0.000 0.440 145 G N -1.100 107.492 108.800 -0.347 0.000 2.171 145 G HA2 -0.277 3.683 3.960 0.000 0.000 0.238 145 G HA3 -0.277 3.683 3.960 0.000 0.000 0.238 145 G C -0.289 174.505 174.900 -0.177 0.000 1.039 145 G CA -0.466 44.504 45.100 -0.216 0.000 0.759 145 G HN 0.174 nan 8.290 nan 0.000 0.501 146 Y N -0.401 119.924 120.300 0.042 0.000 2.310 146 Y HA 0.501 5.051 4.550 0.000 0.000 0.326 146 Y C -1.776 174.228 175.900 0.175 0.000 1.151 146 Y CA -2.837 55.307 58.100 0.073 0.000 1.195 146 Y CB 0.887 39.370 38.460 0.038 0.000 1.210 146 Y HN -0.031 nan 8.280 nan 0.000 0.483 147 P HA 0.050 nan 4.420 nan 0.000 0.264 147 P C -0.807 176.653 177.300 0.267 0.000 1.236 147 P CA 0.636 63.882 63.100 0.244 0.000 0.811 147 P CB -0.023 31.765 31.700 0.147 0.000 0.840 148 H N 2.424 121.539 119.070 0.076 0.000 2.894 148 H HA 0.660 5.216 4.556 0.000 0.000 0.368 148 H C -0.554 174.772 175.328 -0.004 0.000 1.181 148 H CA -1.049 55.022 56.048 0.037 0.000 1.146 148 H CB 1.524 31.313 29.762 0.046 0.000 1.839 148 H HN 0.100 nan 8.280 nan 0.000 0.557 149 R N 0.436 120.866 120.500 -0.117 0.000 2.854 149 R HA 0.620 4.960 4.340 0.000 0.000 0.271 149 R C -1.078 175.093 176.300 -0.215 0.000 0.994 149 R CA -1.120 54.859 56.100 -0.201 0.000 0.945 149 R CB 2.609 32.846 30.300 -0.105 0.000 1.194 149 R HN 0.486 nan 8.270 nan 0.000 0.476 150 V N 0.556 120.298 119.914 -0.287 0.000 2.638 150 V HA 0.870 4.990 4.120 0.000 0.000 0.306 150 V C 0.405 176.379 176.094 -0.201 0.000 1.052 150 V CA -0.295 61.792 62.300 -0.355 0.000 0.885 150 V CB 1.654 32.969 31.823 -0.847 0.000 0.999 150 V HN 1.029 nan 8.190 nan 0.000 0.424 151 G N 3.351 112.082 108.800 -0.114 0.000 2.404 151 G HA2 0.286 4.246 3.960 0.000 0.000 0.253 151 G HA3 0.286 4.246 3.960 0.000 0.000 0.253 151 G C -1.658 173.205 174.900 -0.062 0.000 1.253 151 G CA -0.957 44.095 45.100 -0.079 0.000 0.917 151 G HN 0.578 nan 8.290 nan 0.000 0.480 152 L N 0.676 121.858 121.223 -0.068 0.000 2.375 152 L HA 0.688 5.028 4.340 0.000 0.000 0.271 152 L C 0.687 177.480 176.870 -0.129 0.000 1.107 152 L CA -0.869 53.919 54.840 -0.086 0.000 0.806 152 L CB 1.369 43.376 42.059 -0.087 0.000 1.146 152 L HN 0.734 nan 8.230 nan 0.000 0.447 153 V N -0.659 119.157 119.914 -0.164 0.000 3.102 153 V HA 0.958 5.078 4.120 0.000 0.000 0.312 153 V C -0.616 175.255 176.094 -0.372 0.000 1.135 153 V CA -0.844 61.303 62.300 -0.255 0.000 1.022 153 V CB 1.811 33.533 31.823 -0.168 0.000 1.056 153 V HN 0.802 nan 8.190 nan 0.000 0.436 154 A N 1.136 123.617 122.820 -0.565 0.000 2.330 154 A HA 0.819 5.139 4.320 0.000 0.000 0.313 154 A C -0.108 177.255 177.584 -0.369 0.000 1.124 154 A CA -0.479 51.183 52.037 -0.625 0.000 0.774 154 A CB 1.309 19.618 19.000 -1.151 0.000 1.198 154 A HN 1.025 nan 8.150 nan 0.000 0.465 155 S N 2.115 117.668 115.700 -0.245 0.000 2.452 155 S HA 0.454 4.924 4.470 0.000 0.000 0.284 155 S C 0.060 174.614 174.600 -0.077 0.000 1.171 155 S CA -0.539 57.579 58.200 -0.136 0.000 1.064 155 S CB 0.540 63.660 63.200 -0.134 0.000 0.967 155 S HN 0.814 nan 8.310 nan 0.000 0.484 156 E N 1.983 122.180 120.200 -0.007 0.000 2.370 156 E HA 0.552 4.902 4.350 0.000 0.000 0.259 156 E C -0.887 175.733 176.600 0.033 0.000 0.947 156 E CA -0.877 55.540 56.400 0.029 0.000 0.809 156 E CB 0.856 30.604 29.700 0.079 0.000 1.300 156 E HN 0.232 nan 8.360 nan 0.000 0.419 157 D N -0.548 119.878 120.400 0.043 0.000 2.531 157 D HA 0.176 4.816 4.640 0.000 0.000 0.263 157 D C -0.018 176.326 176.300 0.073 0.000 1.057 157 D CA 0.482 54.511 54.000 0.049 0.000 0.909 157 D CB 0.653 41.476 40.800 0.038 0.000 1.236 157 D HN 0.467 nan 8.370 nan 0.000 0.494 158 A N 0.911 123.773 122.820 0.070 0.000 3.016 158 A HA 0.241 4.561 4.320 0.000 0.000 0.303 158 A C 0.713 178.344 177.584 0.078 0.000 1.507 158 A CA -0.534 51.559 52.037 0.094 0.000 1.196 158 A CB -1.038 18.008 19.000 0.076 0.000 1.169 158 A HN 0.099 nan 8.150 nan 0.000 0.544 159 F N 1.701 121.614 119.950 -0.061 0.000 2.063 159 F HA -0.323 4.204 4.527 0.000 0.000 0.297 159 F C 1.289 176.907 175.800 -0.303 0.000 1.099 159 F CA 2.412 60.284 58.000 -0.214 0.000 1.220 159 F CB -0.153 38.663 39.000 -0.307 0.000 0.972 159 F HN 0.643 nan 8.300 nan 0.000 0.487 160 Y N -0.630 119.790 120.300 0.200 0.000 2.502 160 Y HA 0.260 4.811 4.550 0.000 0.000 0.295 160 Y C 1.899 177.790 175.900 -0.016 0.000 1.193 160 Y CA 0.201 58.352 58.100 0.085 0.000 1.295 160 Y CB -0.479 38.073 38.460 0.154 0.000 1.059 160 Y HN 0.181 nan 8.280 nan 0.000 0.514 161 A N -0.992 121.860 122.820 0.054 0.000 2.095 161 A HA 0.070 4.390 4.320 0.000 0.000 0.212 161 A C 1.129 178.686 177.584 -0.045 0.000 1.162 161 A CA 0.289 52.342 52.037 0.026 0.000 0.753 161 A CB -0.288 18.736 19.000 0.040 0.000 0.840 161 A HN 0.118 nan 8.150 nan 0.000 0.468 162 T N 2.453 116.915 114.554 -0.153 0.000 2.737 162 T HA 0.390 4.740 4.350 0.000 0.000 0.296 162 T C 0.428 174.999 174.700 -0.215 0.000 0.922 162 T CA 0.424 62.388 62.100 -0.226 0.000 1.079 162 T CB 0.537 69.114 68.868 -0.485 0.000 0.892 162 T HN 0.507 nan 8.240 nan 0.000 0.514 163 T N 2.014 116.494 114.554 -0.124 0.000 2.909 163 T HA 0.325 4.675 4.350 0.000 0.000 0.286 163 T C -1.827 172.817 174.700 -0.093 0.000 1.002 163 T CA -2.162 59.885 62.100 -0.089 0.000 1.074 163 T CB 1.286 70.129 68.868 -0.040 0.000 0.984 163 T HN 0.078 nan 8.240 nan 0.000 0.495 164 P HA -0.173 nan 4.420 nan 0.000 0.216 164 P C 1.406 178.697 177.300 -0.016 0.000 1.154 164 P CA 1.280 64.349 63.100 -0.052 0.000 0.865 164 P CB 0.111 31.790 31.700 -0.035 0.000 0.789 165 E N 0.038 120.230 120.200 -0.014 0.000 2.110 165 E HA -0.228 4.122 4.350 0.000 0.000 0.193 165 E C 1.730 178.339 176.600 0.015 0.000 0.988 165 E CA 1.136 57.535 56.400 -0.002 0.000 0.804 165 E CB -0.255 29.439 29.700 -0.010 0.000 0.745 165 E HN 0.307 nan 8.360 nan 0.000 0.458 166 E N 0.051 120.262 120.200 0.018 0.000 2.152 166 E HA -0.131 4.219 4.350 0.000 0.000 0.192 166 E C 2.022 178.745 176.600 0.204 0.000 0.983 166 E CA 0.681 57.121 56.400 0.067 0.000 0.818 166 E CB -0.055 29.685 29.700 0.066 0.000 0.758 166 E HN 0.363 nan 8.360 nan 0.000 0.467 167 A N 1.742 124.641 122.820 0.132 0.000 1.902 167 A HA -0.192 4.128 4.320 0.000 0.000 0.217 167 A C 2.071 179.844 177.584 0.314 0.000 1.181 167 A CA 1.213 53.409 52.037 0.265 0.000 0.623 167 A CB -0.352 18.680 19.000 0.053 0.000 0.818 167 A HN 0.077 nan 8.150 nan 0.000 0.443 168 R N -0.466 120.126 120.500 0.153 0.000 2.081 168 R HA -0.077 4.263 4.340 0.000 0.000 0.235 168 R C 2.462 178.814 176.300 0.086 0.000 1.131 168 R CA 1.182 57.343 56.100 0.102 0.000 0.960 168 R CB -0.519 29.804 30.300 0.039 0.000 0.856 168 R HN 0.506 nan 8.270 nan 0.000 0.436 169 A N 0.395 123.252 122.820 0.062 0.000 1.933 169 A HA -0.177 4.143 4.320 0.000 0.000 0.218 169 A C 1.807 179.405 177.584 0.025 0.000 1.175 169 A CA 1.069 53.084 52.037 -0.037 0.000 0.628 169 A CB -0.810 18.133 19.000 -0.095 0.000 0.814 169 A HN 0.478 nan 8.150 nan 0.000 0.444 170 W N -0.484 120.934 121.300 0.196 0.000 2.388 170 W HA 0.013 4.673 4.660 0.000 0.000 0.294 170 W C 2.695 179.306 176.519 0.153 0.000 1.212 170 W CA 0.939 58.445 57.345 0.269 0.000 1.271 170 W CB 0.055 29.696 29.460 0.302 0.000 1.126 170 W HN 0.398 nan 8.180 nan 0.000 0.535 171 A N 0.409 123.427 122.820 0.330 0.000 1.972 171 A HA -0.181 4.139 4.320 0.000 0.000 0.219 171 A C 1.831 179.466 177.584 0.085 0.000 1.169 171 A CA 1.238 53.378 52.037 0.172 0.000 0.635 171 A CB -0.620 18.452 19.000 0.120 0.000 0.810 171 A HN 0.285 nan 8.150 nan 0.000 0.446 172 R N -2.000 118.492 120.500 -0.013 0.000 2.328 172 R HA -0.072 4.268 4.340 0.000 0.000 0.207 172 R C 0.350 176.524 176.300 -0.209 0.000 1.056 172 R CA 0.847 56.848 56.100 -0.164 0.000 1.016 172 R CB -0.197 29.920 30.300 -0.305 0.000 0.872 172 R HN 0.679 nan 8.270 nan 0.000 0.471 173 Y N -1.112 119.246 120.300 0.097 0.000 2.507 173 Y HA 0.253 4.803 4.550 0.000 0.000 0.254 173 Y C 1.539 177.499 175.900 0.100 0.000 1.171 173 Y CA 0.186 58.353 58.100 0.113 0.000 1.238 173 Y CB 1.078 39.661 38.460 0.205 0.000 1.148 173 Y HN 0.207 nan 8.280 nan 0.000 0.525 174 G N -0.484 108.427 108.800 0.184 0.000 2.195 174 G HA2 -0.253 3.707 3.960 0.000 0.000 0.224 174 G HA3 -0.253 3.707 3.960 0.000 0.000 0.224 174 G C -0.129 174.801 174.900 0.050 0.000 0.990 174 G CA 0.009 45.167 45.100 0.096 0.000 0.639 174 G HN 0.043 nan 8.290 nan 0.000 0.514 175 V N 2.539 122.497 119.914 0.073 0.000 2.479 175 V HA 0.286 4.406 4.120 0.000 0.000 0.281 175 V C 1.893 177.942 176.094 -0.076 0.000 1.031 175 V CA 0.504 62.752 62.300 -0.087 0.000 1.038 175 V CB 1.129 32.804 31.823 -0.246 0.000 0.981 175 V HN 0.333 nan 8.190 nan 0.000 0.478 176 L N 4.123 125.283 121.223 -0.105 0.000 2.307 176 L HA 0.428 4.768 4.340 0.000 0.000 0.211 176 L C 0.926 177.759 176.870 -0.060 0.000 1.099 176 L CA 1.016 55.819 54.840 -0.060 0.000 0.816 176 L CB -0.133 41.892 42.059 -0.057 0.000 0.952 176 L HN 0.795 nan 8.230 nan 0.000 0.455 177 A N -1.247 121.480 122.820 -0.156 0.000 2.544 177 A HA 0.630 4.950 4.320 0.000 0.000 0.291 177 A C -1.884 175.523 177.584 -0.296 0.000 1.055 177 A CA -0.579 51.403 52.037 -0.092 0.000 0.651 177 A CB 0.584 19.572 19.000 -0.020 0.000 1.296 177 A HN -0.091 nan 8.150 nan 0.000 0.431 178 F N 0.631 120.511 119.950 -0.117 0.000 2.450 178 F HA 0.669 5.196 4.527 0.000 0.000 0.332 178 F C 0.630 176.361 175.800 -0.115 0.000 1.093 178 F CA 0.077 57.987 58.000 -0.150 0.000 1.003 178 F CB 2.224 41.113 39.000 -0.185 0.000 1.151 178 F HN 0.846 nan 8.300 nan 0.000 0.474 179 E N 0.510 120.732 120.200 0.038 0.000 2.408 179 E HA 0.646 4.996 4.350 0.000 0.000 0.266 179 E C -1.236 175.368 176.600 0.006 0.000 1.025 179 E CA -0.872 55.537 56.400 0.016 0.000 0.881 179 E CB 1.575 31.254 29.700 -0.035 0.000 1.660 179 E HN 0.486 nan 8.360 nan 0.000 0.458 180 M N -0.002 119.594 119.600 -0.006 0.000 3.181 180 M HA 0.386 4.866 4.480 0.000 0.000 0.422 180 M C -0.725 175.549 176.300 -0.043 0.000 1.481 180 M CA 0.146 55.440 55.300 -0.010 0.000 0.783 180 M CB 0.768 33.389 32.600 0.034 0.000 1.437 180 M HN 0.597 nan 8.290 nan 0.000 0.505 181 E N -0.339 119.807 120.200 -0.089 0.000 2.629 181 E HA 0.297 4.647 4.350 0.000 0.000 0.196 181 E C 1.710 178.186 176.600 -0.207 0.000 0.977 181 E CA 0.632 56.966 56.400 -0.111 0.000 1.663 181 E CB 0.029 29.677 29.700 -0.086 0.000 2.258 181 E HN 0.330 nan 8.360 nan 0.000 1.079 182 A N 1.479 124.115 122.820 -0.307 0.000 1.869 182 A HA -0.320 4.000 4.320 0.000 0.000 0.218 182 A C 2.286 179.444 177.584 -0.710 0.000 1.203 182 A CA 3.035 54.687 52.037 -0.641 0.000 0.638 182 A CB -1.293 17.320 19.000 -0.645 0.000 0.831 182 A HN 0.340 nan 8.150 nan 0.000 0.450 183 S N 0.392 115.868 115.700 -0.373 0.000 2.368 183 S HA -0.181 4.289 4.470 0.000 0.000 0.226 183 S C 2.123 176.683 174.600 -0.066 0.000 1.044 183 S CA 2.256 60.361 58.200 -0.157 0.000 1.062 183 S CB -1.082 62.084 63.200 -0.058 0.000 0.931 183 S HN 1.272 nan 8.310 nan 0.000 0.440 184 A N 1.704 124.482 122.820 -0.069 0.000 1.933 184 A HA 0.095 4.415 4.320 0.000 0.000 0.218 184 A C 2.283 179.845 177.584 -0.035 0.000 1.175 184 A CA 1.578 53.608 52.037 -0.012 0.000 0.628 184 A CB -0.909 18.106 19.000 0.025 0.000 0.814 184 A HN 0.589 nan 8.150 nan 0.000 0.444 185 L N -0.766 120.401 121.223 -0.094 0.000 1.989 185 L HA -0.112 4.228 4.340 0.000 0.000 0.211 185 L C 2.328 179.275 176.870 0.130 0.000 1.071 185 L CA 2.005 56.823 54.840 -0.036 0.000 0.749 185 L CB -0.762 41.226 42.059 -0.118 0.000 0.890 185 L HN 0.476 nan 8.230 nan 0.000 0.431 186 F N -1.430 118.526 119.950 0.010 0.000 2.126 186 F HA -0.274 4.253 4.527 0.000 0.000 0.299 186 F C 2.385 178.214 175.800 0.048 0.000 1.096 186 F CA 0.720 58.736 58.000 0.027 0.000 1.255 186 F CB -0.381 38.635 39.000 0.027 0.000 0.997 186 F HN 0.257 nan 8.300 nan 0.000 0.479 187 L N 0.771 122.139 121.223 0.241 0.000 2.017 187 L HA -0.193 4.147 4.340 0.000 0.000 0.208 187 L C 2.022 178.860 176.870 -0.054 0.000 1.073 187 L CA 1.702 56.596 54.840 0.089 0.000 0.745 187 L CB -0.851 41.176 42.059 -0.054 0.000 0.894 187 L HN 0.085 nan 8.230 nan 0.000 0.432 188 L N -0.661 120.502 121.223 -0.100 0.000 2.201 188 L HA -0.092 4.248 4.340 0.000 0.000 0.212 188 L C 2.483 179.318 176.870 -0.059 0.000 1.105 188 L CA 0.950 55.691 54.840 -0.165 0.000 0.775 188 L CB -1.233 40.720 42.059 -0.177 0.000 0.913 188 L HN 0.488 nan 8.230 nan 0.000 0.440 189 G N -0.230 108.586 108.800 0.026 0.000 2.446 189 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 189 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 189 G C 1.754 176.667 174.900 0.023 0.000 1.168 189 G CA 0.353 45.481 45.100 0.046 0.000 0.771 189 G HN 0.157 nan 8.290 nan 0.000 0.551 190 R N -0.293 120.227 120.500 0.034 0.000 2.090 190 R HA 0.210 4.550 4.340 0.000 0.000 0.228 190 R C 2.685 178.979 176.300 -0.009 0.000 1.110 190 R CA 0.662 56.780 56.100 0.029 0.000 0.973 190 R CB -0.745 29.608 30.300 0.088 0.000 0.869 190 R HN 0.414 nan 8.270 nan 0.000 0.440 191 M N 0.325 119.891 119.600 -0.056 0.000 2.117 191 M HA -0.114 4.367 4.480 0.000 0.000 0.262 191 M C 1.420 177.680 176.300 -0.066 0.000 1.065 191 M CA 1.586 56.832 55.300 -0.090 0.000 1.114 191 M CB -0.009 32.480 32.600 -0.186 0.000 1.361 191 M HN -0.131 nan 8.290 nan 0.000 0.408 192 R N 0.028 120.492 120.500 -0.061 0.000 2.359 192 R HA 0.230 4.570 4.340 0.000 0.000 0.231 192 R C 0.732 177.022 176.300 -0.017 0.000 0.913 192 R CA 0.453 56.530 56.100 -0.039 0.000 1.075 192 R CB -0.629 29.646 30.300 -0.042 0.000 1.087 192 R HN 0.546 nan 8.270 nan 0.000 0.515 193 G N 1.580 110.373 108.800 -0.011 0.000 2.295 193 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 193 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 193 G C 0.159 175.063 174.900 0.006 0.000 1.055 193 G CA 0.611 45.711 45.100 -0.000 0.000 0.922 193 G HN 0.281 nan 8.290 nan 0.000 0.503 194 V N -3.960 115.959 119.914 0.010 0.000 2.960 194 V HA 0.844 4.964 4.120 0.000 0.000 0.315 194 V C 0.358 176.468 176.094 0.027 0.000 1.087 194 V CA -2.007 60.303 62.300 0.018 0.000 0.982 194 V CB 1.728 33.562 31.823 0.019 0.000 1.039 194 V HN 0.331 nan 8.190 nan 0.000 0.437 195 R N 1.920 122.439 120.500 0.031 0.000 2.234 195 R HA 0.621 4.961 4.340 0.000 0.000 0.324 195 R C 0.032 176.366 176.300 0.057 0.000 1.054 195 R CA 0.098 56.220 56.100 0.037 0.000 0.912 195 R CB 1.321 31.642 30.300 0.034 0.000 1.030 195 R HN 1.066 nan 8.270 nan 0.000 0.455 196 T N -0.980 113.617 114.554 0.070 0.000 2.907 196 T HA 0.852 5.202 4.350 0.000 0.000 0.290 196 T C 0.021 174.805 174.700 0.140 0.000 1.066 196 T CA -0.862 61.317 62.100 0.132 0.000 1.012 196 T CB 2.517 71.517 68.868 0.221 0.000 1.184 196 T HN 0.648 nan 8.240 nan 0.000 0.522 197 G N -0.798 108.155 108.800 0.255 0.000 2.601 197 G HA2 0.763 4.723 3.960 0.000 0.000 0.291 197 G HA3 0.763 4.723 3.960 0.000 0.000 0.291 197 G C -1.762 173.369 174.900 0.385 0.000 1.456 197 G CA -0.445 44.829 45.100 0.289 0.000 0.804 197 G HN 1.296 nan 8.290 nan 0.000 0.499 198 A N -0.006 123.059 122.820 0.407 0.000 2.459 198 A HA 0.808 5.128 4.320 0.000 0.000 0.296 198 A C -1.363 176.328 177.584 0.178 0.000 1.039 198 A CA -0.498 51.692 52.037 0.256 0.000 0.698 198 A CB 1.531 20.647 19.000 0.195 0.000 1.261 198 A HN 1.586 nan 8.150 nan 0.000 0.405 199 I N 2.924 123.550 120.570 0.093 0.000 2.545 199 I HA 0.655 4.825 4.170 0.000 0.000 0.292 199 I C -1.652 174.483 176.117 0.030 0.000 1.040 199 I CA -0.930 60.405 61.300 0.059 0.000 1.068 199 I CB 1.297 39.319 38.000 0.037 0.000 1.251 199 I HN 0.518 nan 8.210 nan 0.000 0.424 200 L N 6.330 127.566 121.223 0.021 0.000 2.309 200 L HA 0.768 5.108 4.340 0.000 0.000 0.261 200 L C -0.299 176.572 176.870 0.002 0.000 1.021 200 L CA -0.862 53.981 54.840 0.005 0.000 0.823 200 L CB 1.511 43.569 42.059 -0.001 0.000 1.366 200 L HN 0.696 nan 8.230 nan 0.000 0.423 201 A N 1.234 124.050 122.820 -0.006 0.000 2.311 201 A HA 0.623 4.943 4.320 0.000 0.000 0.306 201 A C -0.456 177.125 177.584 -0.006 0.000 1.189 201 A CA -0.515 51.516 52.037 -0.011 0.000 0.791 201 A CB 1.002 19.987 19.000 -0.026 0.000 1.172 201 A HN 0.380 nan 8.150 nan 0.000 0.481 202 V N 3.417 123.331 119.914 -0.001 0.000 2.458 202 V HA 0.083 4.203 4.120 0.000 0.000 0.287 202 V C 1.405 177.500 176.094 0.000 0.000 1.009 202 V CA 1.334 63.637 62.300 0.004 0.000 1.091 202 V CB 0.501 32.329 31.823 0.008 0.000 0.960 202 V HN 1.101 nan 8.190 nan 0.000 0.476 203 S N 2.915 118.618 115.700 0.005 0.000 2.539 203 S HA 0.248 4.718 4.470 0.000 0.000 0.221 203 S C 0.255 174.861 174.600 0.010 0.000 0.987 203 S CA 0.062 58.263 58.200 0.001 0.000 0.929 203 S CB -0.265 62.935 63.200 -0.001 0.000 0.832 203 S HN 1.030 nan 8.310 nan 0.000 0.492 204 N N -0.376 118.332 118.700 0.013 0.000 3.501 204 N HA 0.297 5.037 4.740 0.000 0.000 0.235 204 N C -1.821 173.692 175.510 0.005 0.000 1.442 204 N CA -1.154 51.904 53.050 0.012 0.000 0.872 204 N CB 0.583 39.084 38.487 0.023 0.000 1.414 204 N HN -0.005 nan 8.380 nan 0.000 0.485 205 R N 0.303 120.801 120.500 -0.003 0.000 2.532 205 R HA 0.459 4.799 4.340 0.000 0.000 0.295 205 R C -0.141 176.132 176.300 -0.046 0.000 0.968 205 R CA -1.103 54.991 56.100 -0.009 0.000 0.916 205 R CB 1.157 31.456 30.300 -0.002 0.000 1.124 205 R HN 0.494 nan 8.270 nan 0.000 0.463 206 I N 2.318 122.845 120.570 -0.072 0.000 2.906 206 I HA -0.170 4.000 4.170 0.000 0.000 0.301 206 I C 1.499 177.537 176.117 -0.131 0.000 1.221 206 I CA 1.777 62.974 61.300 -0.171 0.000 1.435 206 I CB 0.086 37.952 38.000 -0.223 0.000 1.345 206 I HN 1.098 nan 8.210 nan 0.000 0.558 207 G N 5.489 114.198 108.800 -0.152 0.000 2.254 207 G HA2 -0.197 3.763 3.960 0.000 0.000 0.225 207 G HA3 -0.197 3.763 3.960 0.000 0.000 0.225 207 G C 0.117 175.001 174.900 -0.028 0.000 1.003 207 G CA -0.335 44.717 45.100 -0.080 0.000 0.622 207 G HN 0.534 nan 8.290 nan 0.000 0.507 208 D N 2.083 122.469 120.400 -0.024 0.000 2.450 208 D HA 0.368 5.008 4.640 0.000 0.000 0.247 208 D C -0.204 176.122 176.300 0.044 0.000 1.162 208 D CA -0.683 53.322 54.000 0.010 0.000 0.879 208 D CB 1.408 42.213 40.800 0.009 0.000 1.163 208 D HN 0.257 nan 8.370 nan 0.000 0.472 209 P HA -0.061 nan 4.420 nan 0.000 0.226 209 P C -0.270 177.077 177.300 0.078 0.000 1.153 209 P CA 0.818 63.965 63.100 0.077 0.000 0.777 209 P CB 0.801 32.534 31.700 0.054 0.000 0.794 210 E N -1.257 118.976 120.200 0.056 0.000 2.433 210 E HA 0.455 4.805 4.350 0.000 0.000 0.278 210 E C -0.457 176.165 176.600 0.036 0.000 0.976 210 E CA -1.022 55.405 56.400 0.044 0.000 0.793 210 E CB 1.557 31.273 29.700 0.027 0.000 1.311 210 E HN -0.121 nan 8.360 nan 0.000 0.460 211 L N 1.066 122.305 121.223 0.026 0.000 2.468 211 L HA 0.501 4.841 4.340 0.000 0.000 0.254 211 L C 0.596 177.468 176.870 0.004 0.000 1.171 211 L CA -0.680 54.169 54.840 0.016 0.000 0.809 211 L CB 0.337 42.398 42.059 0.004 0.000 1.155 211 L HN 0.625 nan 8.230 nan 0.000 0.473 212 A N 1.090 123.909 122.820 -0.001 0.000 2.386 212 A HA 0.343 4.663 4.320 0.000 0.000 0.246 212 A C -2.224 175.352 177.584 -0.013 0.000 1.089 212 A CA -0.979 51.054 52.037 -0.005 0.000 0.790 212 A CB -0.786 18.209 19.000 -0.007 0.000 1.042 212 A HN 0.478 nan 8.150 nan 0.000 0.497 213 P HA -0.007 nan 4.420 nan 0.000 0.261 213 P C -1.713 175.570 177.300 -0.028 0.000 1.173 213 P CA -0.652 62.438 63.100 -0.016 0.000 0.760 213 P CB 0.145 31.838 31.700 -0.012 0.000 0.783 214 P HA -0.258 nan 4.420 nan 0.000 0.217 214 P C 0.885 178.149 177.300 -0.060 0.000 1.151 214 P CA 1.782 64.849 63.100 -0.054 0.000 0.849 214 P CB 0.186 31.855 31.700 -0.052 0.000 0.787 215 E N 0.240 120.415 120.200 -0.042 0.000 2.012 215 E HA -0.135 4.215 4.350 0.000 0.000 0.197 215 E C 2.283 178.859 176.600 -0.040 0.000 1.007 215 E CA 1.138 57.516 56.400 -0.038 0.000 0.816 215 E CB -1.701 27.987 29.700 -0.020 0.000 0.762 215 E HN 0.035 nan 8.360 nan 0.000 0.451 216 V N 1.266 121.162 119.914 -0.029 0.000 2.278 216 V HA -0.306 3.814 4.120 0.000 0.000 0.251 216 V C 2.350 178.420 176.094 -0.041 0.000 1.062 216 V CA 1.809 64.094 62.300 -0.025 0.000 1.038 216 V CB -0.665 31.149 31.823 -0.016 0.000 0.646 216 V HN 0.236 nan 8.190 nan 0.000 0.447 217 L N -0.621 120.570 121.223 -0.052 0.000 1.970 217 L HA -0.274 4.066 4.340 0.000 0.000 0.212 217 L C 2.748 179.556 176.870 -0.105 0.000 1.071 217 L CA 2.205 57.003 54.840 -0.070 0.000 0.751 217 L CB -0.642 41.372 42.059 -0.076 0.000 0.889 217 L HN 0.367 nan 8.230 nan 0.000 0.432 218 Q N 0.333 120.052 119.800 -0.136 0.000 2.133 218 Q HA -0.299 4.041 4.340 0.000 0.000 0.208 218 Q C 1.887 177.805 176.000 -0.137 0.000 0.991 218 Q CA 2.223 57.904 55.803 -0.203 0.000 0.867 218 Q CB -0.228 28.383 28.738 -0.212 0.000 0.911 218 Q HN 0.336 nan 8.270 nan 0.000 0.417 219 E N -1.010 119.143 120.200 -0.078 0.000 2.110 219 E HA -0.096 4.254 4.350 0.000 0.000 0.193 219 E C 1.794 178.347 176.600 -0.079 0.000 0.988 219 E CA 1.704 58.075 56.400 -0.048 0.000 0.804 219 E CB -0.966 28.719 29.700 -0.026 0.000 0.745 219 E HN 0.458 nan 8.360 nan 0.000 0.458 220 G N -0.162 108.590 108.800 -0.080 0.000 2.408 220 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 220 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 220 G C 1.734 176.583 174.900 -0.086 0.000 1.150 220 G CA 0.894 45.941 45.100 -0.088 0.000 0.776 220 G HN 0.255 nan 8.290 nan 0.000 0.542 221 V N 0.639 120.506 119.914 -0.078 0.000 2.343 221 V HA -0.163 3.957 4.120 0.000 0.000 0.247 221 V C 2.776 178.902 176.094 0.054 0.000 1.051 221 V CA 2.103 64.374 62.300 -0.049 0.000 1.036 221 V CB -0.477 31.262 31.823 -0.139 0.000 0.654 221 V HN 0.383 nan 8.190 nan 0.000 0.451 222 R N 0.084 120.646 120.500 0.104 0.000 2.080 222 R HA -0.196 4.144 4.340 0.000 0.000 0.236 222 R C 2.587 178.948 176.300 0.103 0.000 1.137 222 R CA 1.932 58.236 56.100 0.339 0.000 0.943 222 R CB -0.216 30.290 30.300 0.344 0.000 0.846 222 R HN 0.428 nan 8.270 nan 0.000 0.431 223 R N 0.187 120.599 120.500 -0.146 0.000 2.083 223 R HA -0.184 4.156 4.340 0.000 0.000 0.237 223 R C 2.469 178.643 176.300 -0.211 0.000 1.137 223 R CA 2.168 57.997 56.100 -0.451 0.000 0.951 223 R CB -0.485 29.256 30.300 -0.931 0.000 0.851 223 R HN 0.377 nan 8.270 nan 0.000 0.434 224 M N 0.696 120.218 119.600 -0.130 0.000 2.080 224 M HA -0.176 4.304 4.480 0.000 0.000 0.260 224 M C 1.898 178.147 176.300 -0.085 0.000 1.068 224 M CA 1.802 57.060 55.300 -0.070 0.000 1.109 224 M CB -0.014 32.560 32.600 -0.042 0.000 1.342 224 M HN 0.016 nan 8.290 nan 0.000 0.405 225 V N 0.800 120.652 119.914 -0.103 0.000 2.343 225 V HA -0.261 3.859 4.120 0.000 0.000 0.247 225 V C 2.356 178.203 176.094 -0.412 0.000 1.051 225 V CA 2.349 64.494 62.300 -0.257 0.000 1.036 225 V CB -1.060 30.579 31.823 -0.305 0.000 0.654 225 V HN 0.624 nan 8.190 nan 0.000 0.451 226 E N 0.114 120.138 120.200 -0.294 0.000 2.110 226 E HA -0.178 4.172 4.350 0.000 0.000 0.193 226 E C 2.179 178.735 176.600 -0.073 0.000 0.988 226 E CA 1.530 57.825 56.400 -0.176 0.000 0.804 226 E CB 0.043 29.803 29.700 0.100 0.000 0.745 226 E HN 0.451 nan 8.360 nan 0.000 0.458 227 V N 1.344 121.244 119.914 -0.024 0.000 2.261 227 V HA -0.260 3.860 4.120 0.000 0.000 0.246 227 V C 2.530 178.597 176.094 -0.045 0.000 1.047 227 V CA 1.837 64.144 62.300 0.010 0.000 1.015 227 V CB -0.937 30.902 31.823 0.027 0.000 0.642 227 V HN 0.428 nan 8.190 nan 0.000 0.446 228 A N -0.180 122.589 122.820 -0.086 0.000 1.917 228 A HA -0.207 4.113 4.320 0.000 0.000 0.219 228 A C 2.246 179.747 177.584 -0.138 0.000 1.182 228 A CA 2.084 54.066 52.037 -0.091 0.000 0.633 228 A CB -0.632 18.309 19.000 -0.098 0.000 0.819 228 A HN 0.503 nan 8.150 nan 0.000 0.448 229 L N -0.749 120.314 121.223 -0.267 0.000 2.017 229 L HA -0.176 4.164 4.340 0.000 0.000 0.208 229 L C 2.693 179.467 176.870 -0.160 0.000 1.073 229 L CA 1.398 55.992 54.840 -0.409 0.000 0.745 229 L CB -0.528 40.968 42.059 -0.938 0.000 0.894 229 L HN 0.336 nan 8.230 nan 0.000 0.432 230 E N 0.093 120.271 120.200 -0.036 0.000 2.110 230 E HA -0.180 4.170 4.350 0.000 0.000 0.193 230 E C 2.254 178.886 176.600 0.052 0.000 0.988 230 E CA 1.312 57.770 56.400 0.096 0.000 0.804 230 E CB -0.190 29.568 29.700 0.096 0.000 0.745 230 E HN 0.482 nan 8.360 nan 0.000 0.458 231 A N 1.324 124.152 122.820 0.012 0.000 1.898 231 A HA -0.132 4.188 4.320 0.000 0.000 0.216 231 A C 2.536 180.132 177.584 0.020 0.000 1.181 231 A CA 1.722 53.767 52.037 0.013 0.000 0.620 231 A CB -0.788 18.215 19.000 0.005 0.000 0.819 231 A HN 0.206 nan 8.150 nan 0.000 0.442 232 V N -2.663 117.256 119.914 0.010 0.000 2.720 232 V HA -0.148 3.972 4.120 0.000 0.000 0.256 232 V C 2.081 178.200 176.094 0.042 0.000 1.082 232 V CA 1.762 64.074 62.300 0.021 0.000 1.101 232 V CB -0.875 30.951 31.823 0.005 0.000 0.693 232 V HN 0.249 nan 8.190 nan 0.000 0.479 233 L N 0.174 121.434 121.223 0.062 0.000 2.313 233 L HA 0.101 4.441 4.340 0.000 0.000 0.214 233 L C 2.657 179.559 176.870 0.052 0.000 1.119 233 L CA 1.368 56.254 54.840 0.078 0.000 0.809 233 L CB -0.885 41.249 42.059 0.125 0.000 0.933 233 L HN 0.298 nan 8.230 nan 0.000 0.449 234 E N -0.218 120.007 120.200 0.042 0.000 2.150 234 E HA -0.070 4.280 4.350 0.000 0.000 0.193 234 E C 0.920 177.534 176.600 0.024 0.000 0.985 234 E CA 0.948 57.364 56.400 0.028 0.000 0.814 234 E CB -0.233 29.479 29.700 0.020 0.000 0.752 234 E HN 0.384 nan 8.360 nan 0.000 0.466 235 V N 0.000 119.931 119.914 0.028 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.316 62.300 0.027 0.000 1.235 235 V CB 0.000 31.841 31.823 0.030 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556