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 2bm4_1_A DATA FIRST_RESID 2 DATA SEQUENCE QQWVDCEFTG RDFRDEDLSR LHTERAMFSE CDFSGVNLAE SQHRGSAFRN DATA SEQUENCE CTFERTTLWH STFAQCSMLG SVFVACRLRP LTLDDVDFTL AVLGGNDLRG DATA SEQUENCE LNLTGCRLRE TSLVDTDLRK CVLRGADLSG ARTTGARLDD ADLRGATVDP DATA SEQUENCE VLWRTASLVG ARVDVDQAVA FAAAHGLCLA G 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.968 176.000 -0.054 0.000 1.003 2 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 2 Q CB 0.000 28.819 28.738 0.134 0.000 1.108 3 Q N 1.545 121.416 119.800 0.118 0.000 2.263 3 Q HA 0.500 4.843 4.340 0.006 0.000 0.266 3 Q C -1.972 174.314 176.000 0.477 0.000 1.002 3 Q CA -0.511 55.384 55.803 0.153 0.000 0.790 3 Q CB 1.571 30.380 28.738 0.119 0.000 1.272 3 Q HN 0.639 nan 8.270 nan 0.000 0.435 4 W N 3.573 124.975 121.300 0.170 0.000 2.532 4 W HA 0.577 5.240 4.660 0.005 0.000 0.321 4 W C -0.960 175.643 176.519 0.140 0.000 1.037 4 W CA -0.927 56.526 57.345 0.181 0.000 1.220 4 W CB 1.381 31.009 29.460 0.280 0.000 1.361 4 W HN 0.291 nan 8.180 nan 0.000 0.468 5 V N 3.668 123.763 119.914 0.302 0.000 2.540 5 V HA 0.276 4.399 4.120 0.006 0.000 0.302 5 V C 0.069 176.213 176.094 0.083 0.000 1.035 5 V CA -0.979 61.421 62.300 0.165 0.000 0.873 5 V CB 1.879 33.773 31.823 0.119 0.000 0.992 5 V HN 0.647 nan 8.190 nan 0.000 0.428 6 D N 0.925 121.349 120.400 0.040 0.000 2.983 6 D HA -0.184 4.459 4.640 0.006 0.000 0.225 6 D C 0.336 176.569 176.300 -0.111 0.000 1.174 6 D CA 0.749 54.730 54.000 -0.031 0.000 0.831 6 D CB -1.127 39.656 40.800 -0.029 0.000 1.104 6 D HN 0.607 nan 8.370 nan 0.000 0.421 7 C N 0.902 120.124 119.300 -0.130 0.000 2.605 7 C HA 0.389 4.852 4.460 0.006 0.000 0.404 7 C C 0.977 175.644 174.990 -0.538 0.000 1.284 7 C CA -0.397 58.407 59.018 -0.358 0.000 2.199 7 C CB 0.980 28.598 27.740 -0.203 0.000 2.647 7 C HN 0.212 nan 8.230 nan 0.000 0.604 8 E N 1.688 121.434 120.200 -0.756 0.000 2.241 8 E HA 0.564 4.917 4.350 0.006 0.000 0.263 8 E C -1.836 174.325 176.600 -0.733 0.000 0.882 8 E CA -0.311 55.739 56.400 -0.583 0.000 0.769 8 E CB 0.811 30.321 29.700 -0.318 0.000 1.185 8 E HN 0.562 nan 8.360 nan 0.000 0.415 9 F N 1.649 121.521 119.950 -0.130 0.000 2.529 9 F HA 0.416 4.946 4.527 0.005 0.000 0.320 9 F C -0.075 175.746 175.800 0.036 0.000 1.118 9 F CA -0.605 57.389 58.000 -0.010 0.000 0.915 9 F CB 2.585 41.681 39.000 0.160 0.000 1.161 9 F HN 0.145 nan 8.300 nan 0.000 0.445 10 T N 1.288 115.953 114.554 0.186 0.000 2.841 10 T HA 0.526 4.879 4.350 0.006 0.000 0.285 10 T C 0.499 175.248 174.700 0.081 0.000 0.991 10 T CA -0.339 61.833 62.100 0.120 0.000 0.966 10 T CB 1.428 70.329 68.868 0.054 0.000 0.962 10 T HN 1.047 nan 8.240 nan 0.000 0.438 11 G N 2.675 111.513 108.800 0.062 0.000 2.143 11 G HA2 -0.228 3.735 3.960 0.006 0.000 0.248 11 G HA3 -0.228 3.735 3.960 0.006 0.000 0.248 11 G C 0.318 175.174 174.900 -0.074 0.000 0.991 11 G CA -0.252 44.844 45.100 -0.005 0.000 0.689 11 G HN 0.640 nan 8.290 nan 0.000 0.522 12 R N 0.392 120.834 120.500 -0.097 0.000 2.582 12 R HA 0.322 4.665 4.340 0.006 0.000 0.271 12 R C -0.761 175.225 176.300 -0.524 0.000 1.078 12 R CA -0.304 55.569 56.100 -0.378 0.000 1.127 12 R CB 0.594 30.484 30.300 -0.684 0.000 1.038 12 R HN 0.211 nan 8.270 nan 0.000 0.500 13 D N 2.190 122.236 120.400 -0.590 0.000 2.373 13 D HA 0.131 4.774 4.640 0.006 0.000 0.227 13 D C -0.408 175.550 176.300 -0.569 0.000 1.091 13 D CA -0.261 53.475 54.000 -0.440 0.000 0.840 13 D CB 0.265 40.910 40.800 -0.258 0.000 1.060 13 D HN 0.322 nan 8.370 nan 0.000 0.502 14 F N 1.692 121.469 119.950 -0.288 0.000 2.661 14 F HA 0.300 4.830 4.527 0.006 0.000 0.306 14 F C 1.213 176.956 175.800 -0.095 0.000 1.094 14 F CA -0.581 57.301 58.000 -0.196 0.000 1.254 14 F CB 0.135 38.960 39.000 -0.291 0.000 1.040 14 F HN 0.001 nan 8.300 nan 0.000 0.562 15 R N 1.710 122.231 120.500 0.035 0.000 2.538 15 R HA -0.120 4.224 4.340 0.006 0.000 0.273 15 R C 0.299 176.643 176.300 0.072 0.000 0.967 15 R CA 1.043 57.171 56.100 0.046 0.000 1.101 15 R CB -0.122 30.178 30.300 0.001 0.000 0.908 15 R HN 0.267 nan 8.270 nan 0.000 0.411 16 D N 0.013 120.464 120.400 0.085 0.000 2.978 16 D HA -0.184 4.459 4.640 0.006 0.000 0.205 16 D C -0.480 175.876 176.300 0.093 0.000 1.093 16 D CA 1.429 55.475 54.000 0.076 0.000 1.006 16 D CB -0.586 40.244 40.800 0.049 0.000 1.116 16 D HN 0.651 nan 8.370 nan 0.000 0.419 17 E N 0.622 120.900 120.200 0.130 0.000 2.390 17 E HA 0.178 4.532 4.350 0.006 0.000 0.261 17 E C 0.114 176.793 176.600 0.131 0.000 1.076 17 E CA -0.264 56.224 56.400 0.146 0.000 0.905 17 E CB 0.656 30.487 29.700 0.218 0.000 0.984 17 E HN 0.006 nan 8.360 nan 0.000 0.427 18 D N 3.057 123.525 120.400 0.112 0.000 2.428 18 D HA 0.104 4.747 4.640 0.006 0.000 0.221 18 D C -0.260 176.095 176.300 0.091 0.000 1.123 18 D CA -0.146 53.908 54.000 0.089 0.000 0.869 18 D CB 0.335 41.176 40.800 0.068 0.000 1.032 18 D HN 0.324 nan 8.370 nan 0.000 0.506 19 L N 2.754 124.023 121.223 0.076 0.000 2.872 19 L HA 0.134 4.477 4.340 0.006 0.000 0.245 19 L C 0.807 177.671 176.870 -0.010 0.000 1.211 19 L CA -0.430 54.423 54.840 0.023 0.000 1.013 19 L CB -0.132 41.922 42.059 -0.008 0.000 1.326 19 L HN 0.310 nan 8.230 nan 0.000 0.525 20 S N 0.487 116.201 115.700 0.023 0.000 2.552 20 S HA 0.094 4.567 4.470 0.006 0.000 0.289 20 S C 1.040 175.635 174.600 -0.008 0.000 1.304 20 S CA -0.296 57.919 58.200 0.026 0.000 1.063 20 S CB 0.554 63.785 63.200 0.051 0.000 0.848 20 S HN 0.577 nan 8.310 nan 0.000 0.499 21 R N -1.618 118.875 120.500 -0.013 0.000 3.989 21 R HA -0.186 4.158 4.340 0.006 0.000 0.377 21 R C 0.013 176.267 176.300 -0.077 0.000 1.158 21 R CA 0.783 56.861 56.100 -0.037 0.000 1.035 21 R CB -2.346 27.927 30.300 -0.045 0.000 1.557 21 R HN 0.670 nan 8.270 nan 0.000 0.551 22 L N 2.070 123.220 121.223 -0.122 0.000 2.506 22 L HA 0.057 4.400 4.340 0.006 0.000 0.281 22 L C 0.253 177.036 176.870 -0.145 0.000 1.228 22 L CA 0.824 55.525 54.840 -0.232 0.000 0.850 22 L CB 0.242 42.082 42.059 -0.364 0.000 1.110 22 L HN 0.076 nan 8.230 nan 0.000 0.496 23 H N 2.701 121.557 119.070 -0.356 0.000 2.589 23 H HA 0.433 4.993 4.556 0.006 0.000 0.335 23 H C -0.566 174.648 175.328 -0.191 0.000 1.019 23 H CA -0.503 55.362 56.048 -0.306 0.000 1.213 23 H CB 1.310 30.966 29.762 -0.177 0.000 1.472 23 H HN 0.792 nan 8.280 nan 0.000 0.508 24 T N 0.791 115.319 114.554 -0.043 0.000 2.885 24 T HA 0.425 4.778 4.350 0.006 0.000 0.285 24 T C -0.338 174.447 174.700 0.142 0.000 1.019 24 T CA -1.046 61.174 62.100 0.201 0.000 1.010 24 T CB 2.788 71.960 68.868 0.507 0.000 1.022 24 T HN 0.665 nan 8.240 nan 0.000 0.466 25 E N 1.153 121.452 120.200 0.165 0.000 2.265 25 E HA 0.419 4.772 4.350 0.006 0.000 0.262 25 E C -0.362 176.301 176.600 0.104 0.000 0.889 25 E CA -0.832 55.632 56.400 0.106 0.000 0.789 25 E CB 0.746 30.493 29.700 0.079 0.000 1.221 25 E HN 0.760 nan 8.360 nan 0.000 0.414 26 R N 1.266 121.819 120.500 0.088 0.000 3.525 26 R HA -0.219 4.125 4.340 0.006 0.000 0.276 26 R C -0.643 175.666 176.300 0.015 0.000 1.116 26 R CA 0.696 56.826 56.100 0.049 0.000 0.745 26 R CB -2.210 28.106 30.300 0.027 0.000 1.185 26 R HN 0.391 nan 8.270 nan 0.000 0.454 27 A N 0.852 123.696 122.820 0.040 0.000 2.327 27 A HA 0.593 4.916 4.320 0.006 0.000 0.283 27 A C 0.186 177.617 177.584 -0.256 0.000 1.127 27 A CA -0.423 51.547 52.037 -0.112 0.000 0.810 27 A CB 0.788 19.795 19.000 0.013 0.000 1.066 27 A HN 0.276 nan 8.150 nan 0.000 0.492 28 M N 3.142 122.506 119.600 -0.394 0.000 2.078 28 M HA 0.650 5.133 4.480 0.006 0.000 0.320 28 M C -2.151 173.951 176.300 -0.330 0.000 0.969 28 M CA -0.480 54.663 55.300 -0.262 0.000 0.929 28 M CB -0.085 32.423 32.600 -0.154 0.000 1.504 28 M HN 0.391 nan 8.290 nan 0.000 0.419 29 F N 2.724 122.668 119.950 -0.009 0.000 2.402 29 F HA 0.619 5.149 4.527 0.005 0.000 0.355 29 F C 0.236 176.120 175.800 0.140 0.000 1.123 29 F CA -0.605 57.490 58.000 0.159 0.000 1.021 29 F CB 1.828 40.948 39.000 0.200 0.000 1.160 29 F HN 0.600 nan 8.300 nan 0.000 0.451 30 S N 2.339 118.219 115.700 0.301 0.000 2.519 30 S HA 0.420 4.894 4.470 0.006 0.000 0.309 30 S C -0.182 174.522 174.600 0.173 0.000 1.100 30 S CA -0.417 57.903 58.200 0.201 0.000 1.059 30 S CB 0.642 63.914 63.200 0.119 0.000 1.008 30 S HN 0.724 nan 8.310 nan 0.000 0.478 31 E N 1.485 121.769 120.200 0.140 0.000 2.440 31 E HA -0.187 4.166 4.350 0.006 0.000 0.246 31 E C -0.630 176.001 176.600 0.051 0.000 1.165 31 E CA 0.769 57.216 56.400 0.079 0.000 0.726 31 E CB -2.028 27.704 29.700 0.053 0.000 1.271 31 E HN 0.601 nan 8.360 nan 0.000 0.397 32 C N 0.354 119.700 119.300 0.076 0.000 2.364 32 C HA 0.391 4.854 4.460 0.006 0.000 0.356 32 C C 0.432 175.277 174.990 -0.242 0.000 1.201 32 C CA -0.894 58.103 59.018 -0.035 0.000 2.227 32 C CB 1.075 28.888 27.740 0.123 0.000 2.387 32 C HN 0.316 nan 8.230 nan 0.000 0.546 33 D N 0.686 120.895 120.400 -0.319 0.000 2.373 33 D HA 0.365 5.008 4.640 0.006 0.000 0.227 33 D C -0.539 175.506 176.300 -0.424 0.000 1.091 33 D CA -0.287 53.529 54.000 -0.307 0.000 0.840 33 D CB 0.412 41.108 40.800 -0.174 0.000 1.060 33 D HN 0.435 nan 8.370 nan 0.000 0.502 34 F N 1.164 120.986 119.950 -0.214 0.000 2.750 34 F HA 0.204 4.735 4.527 0.006 0.000 0.297 34 F C 1.086 176.856 175.800 -0.049 0.000 1.138 34 F CA -0.463 57.447 58.000 -0.149 0.000 1.346 34 F CB 0.261 39.051 39.000 -0.350 0.000 0.965 34 F HN 0.048 nan 8.300 nan 0.000 0.514 35 S N 0.163 115.902 115.700 0.066 0.000 2.564 35 S HA 0.393 4.866 4.470 0.006 0.000 0.278 35 S C 1.350 176.009 174.600 0.098 0.000 1.333 35 S CA 0.368 58.621 58.200 0.088 0.000 1.048 35 S CB 0.877 64.101 63.200 0.040 0.000 0.900 35 S HN 0.754 nan 8.310 nan 0.000 0.505 36 G N 1.284 110.147 108.800 0.105 0.000 2.189 36 G HA2 -0.268 3.695 3.960 0.006 0.000 0.267 36 G HA3 -0.268 3.695 3.960 0.006 0.000 0.267 36 G C 0.244 175.208 174.900 0.107 0.000 0.975 36 G CA 0.281 45.434 45.100 0.089 0.000 0.644 36 G HN 0.694 nan 8.290 nan 0.000 0.537 37 V N 1.084 121.089 119.914 0.151 0.000 2.811 37 V HA 0.347 4.471 4.120 0.006 0.000 0.302 37 V C 0.710 176.886 176.094 0.137 0.000 1.063 37 V CA -0.190 62.210 62.300 0.166 0.000 1.088 37 V CB 1.613 33.587 31.823 0.253 0.000 0.982 37 V HN 0.411 nan 8.190 nan 0.000 0.485 38 N N 3.899 122.667 118.700 0.113 0.000 2.527 38 N HA 0.293 5.037 4.740 0.006 0.000 0.236 38 N C -0.197 175.366 175.510 0.089 0.000 0.999 38 N CA -0.090 53.015 53.050 0.092 0.000 0.935 38 N CB 0.847 39.375 38.487 0.068 0.000 1.132 38 N HN 0.662 nan 8.380 nan 0.000 0.511 39 L N 1.895 123.176 121.223 0.096 0.000 2.910 39 L HA 0.425 4.768 4.340 0.006 0.000 0.252 39 L C 0.646 177.573 176.870 0.096 0.000 1.195 39 L CA -0.365 54.517 54.840 0.068 0.000 1.003 39 L CB 0.087 42.168 42.059 0.036 0.000 1.328 39 L HN 0.500 nan 8.230 nan 0.000 0.540 40 A N 0.506 123.410 122.820 0.140 0.000 2.565 40 A HA 0.022 4.346 4.320 0.006 0.000 0.237 40 A C 0.994 178.663 177.584 0.143 0.000 1.053 40 A CA 0.350 52.519 52.037 0.221 0.000 0.755 40 A CB -0.125 19.059 19.000 0.306 0.000 0.980 40 A HN 0.650 nan 8.150 nan 0.000 0.506 41 E N -0.018 120.253 120.200 0.118 0.000 2.883 41 E HA -0.227 4.126 4.350 0.006 0.000 0.271 41 E C 0.390 176.972 176.600 -0.029 0.000 1.049 41 E CA 0.699 57.118 56.400 0.032 0.000 0.817 41 E CB -2.363 27.373 29.700 0.060 0.000 1.407 41 E HN 1.033 nan 8.360 nan 0.000 0.434 42 S N 0.116 115.775 115.700 -0.068 0.000 2.632 42 S HA 0.402 4.876 4.470 0.006 0.000 0.267 42 S C 0.090 174.418 174.600 -0.454 0.000 1.276 42 S CA -0.588 57.494 58.200 -0.196 0.000 0.998 42 S CB 1.796 64.941 63.200 -0.092 0.000 0.953 42 S HN 0.211 nan 8.310 nan 0.000 0.547 43 Q N 1.150 120.476 119.800 -0.791 0.000 2.285 43 Q HA 0.376 4.719 4.340 0.006 0.000 0.269 43 Q C -1.374 173.886 176.000 -1.232 0.000 1.030 43 Q CA -0.552 54.704 55.803 -0.912 0.000 0.788 43 Q CB 1.879 30.031 28.738 -0.976 0.000 1.266 43 Q HN 0.794 nan 8.270 nan 0.000 0.438 44 H N 1.411 120.215 119.070 -0.442 0.000 2.679 44 H HA 0.511 5.070 4.556 0.005 0.000 0.360 44 H C -0.888 174.380 175.328 -0.100 0.000 1.105 44 H CA -0.616 55.296 56.048 -0.228 0.000 1.196 44 H CB 2.598 32.237 29.762 -0.204 0.000 1.636 44 H HN 0.459 nan 8.280 nan 0.000 0.531 45 R N 0.674 121.215 120.500 0.067 0.000 2.502 45 R HA 0.402 4.745 4.340 0.006 0.000 0.298 45 R C 0.375 176.734 176.300 0.098 0.000 1.018 45 R CA 0.232 56.368 56.100 0.060 0.000 0.899 45 R CB 0.731 31.020 30.300 -0.018 0.000 1.181 45 R HN 0.967 nan 8.270 nan 0.000 0.444 46 G N 1.900 110.767 108.800 0.112 0.000 2.179 46 G HA2 -0.285 3.678 3.960 0.006 0.000 0.257 46 G HA3 -0.285 3.678 3.960 0.006 0.000 0.257 46 G C -0.232 174.738 174.900 0.116 0.000 1.010 46 G CA 0.660 45.818 45.100 0.095 0.000 0.736 46 G HN 0.576 nan 8.290 nan 0.000 0.513 47 S N -0.651 115.162 115.700 0.187 0.000 2.693 47 S HA 0.872 5.345 4.470 0.006 0.000 0.276 47 S C 0.397 175.083 174.600 0.143 0.000 1.192 47 S CA 0.170 58.467 58.200 0.162 0.000 0.994 47 S CB 1.842 65.202 63.200 0.267 0.000 1.012 47 S HN 1.650 nan 8.310 nan 0.000 0.550 48 A N 0.941 123.758 122.820 -0.006 0.000 2.422 48 A HA 0.761 5.085 4.320 0.006 0.000 0.302 48 A C -1.495 176.033 177.584 -0.094 0.000 1.041 48 A CA -0.602 51.465 52.037 0.050 0.000 0.708 48 A CB 0.503 19.541 19.000 0.063 0.000 1.257 48 A HN 0.659 nan 8.150 nan 0.000 0.414 49 F N 1.884 122.006 119.950 0.285 0.000 2.453 49 F HA 0.408 4.938 4.527 0.005 0.000 0.358 49 F C 0.667 176.626 175.800 0.266 0.000 1.129 49 F CA -0.273 57.937 58.000 0.350 0.000 1.200 49 F CB 1.103 40.319 39.000 0.360 0.000 1.431 49 F HN 0.637 nan 8.300 nan 0.000 0.503 50 R N 2.127 122.815 120.500 0.312 0.000 2.221 50 R HA 0.251 4.595 4.340 0.006 0.000 0.327 50 R C 0.349 176.772 176.300 0.205 0.000 1.033 50 R CA -0.001 56.232 56.100 0.221 0.000 0.887 50 R CB 0.137 30.526 30.300 0.149 0.000 1.057 50 R HN 0.776 nan 8.270 nan 0.000 0.455 51 N N 1.582 120.389 118.700 0.178 0.000 2.696 51 N HA -0.250 4.494 4.740 0.006 0.000 0.249 51 N C -0.670 174.912 175.510 0.120 0.000 1.090 51 N CA 0.616 53.746 53.050 0.133 0.000 0.716 51 N CB -1.222 37.323 38.487 0.097 0.000 1.020 51 N HN 0.461 nan 8.380 nan 0.000 0.548 52 C N -0.293 119.106 119.300 0.164 0.000 2.422 52 C HA 0.448 4.912 4.460 0.006 0.000 0.364 52 C C 1.247 176.168 174.990 -0.115 0.000 1.251 52 C CA -0.308 58.734 59.018 0.040 0.000 2.441 52 C CB 1.233 29.026 27.740 0.089 0.000 2.393 52 C HN 0.274 nan 8.230 nan 0.000 0.606 53 T N 1.720 116.119 114.554 -0.257 0.000 2.770 53 T HA 0.492 4.846 4.350 0.006 0.000 0.283 53 T C -0.867 173.647 174.700 -0.310 0.000 0.988 53 T CA 0.090 62.072 62.100 -0.197 0.000 0.957 53 T CB 0.141 68.948 68.868 -0.101 0.000 0.930 53 T HN 0.401 nan 8.240 nan 0.000 0.443 54 F N 2.255 122.117 119.950 -0.147 0.000 2.453 54 F HA 0.338 4.869 4.527 0.006 0.000 0.358 54 F C 0.761 176.549 175.800 -0.020 0.000 1.129 54 F CA -0.827 57.114 58.000 -0.099 0.000 1.200 54 F CB 0.811 39.591 39.000 -0.367 0.000 1.431 54 F HN 0.424 nan 8.300 nan 0.000 0.503 55 E N 2.224 122.515 120.200 0.150 0.000 2.156 55 E HA 0.423 4.777 4.350 0.006 0.000 0.279 55 E C 0.033 176.709 176.600 0.128 0.000 0.965 55 E CA -0.810 55.664 56.400 0.123 0.000 0.789 55 E CB 0.949 30.694 29.700 0.074 0.000 1.098 55 E HN 0.408 nan 8.360 nan 0.000 0.397 56 R N 0.909 121.483 120.500 0.124 0.000 3.405 56 R HA -0.141 4.203 4.340 0.006 0.000 0.258 56 R C -0.565 175.809 176.300 0.123 0.000 1.030 56 R CA 0.470 56.632 56.100 0.104 0.000 0.691 56 R CB -2.200 28.142 30.300 0.071 0.000 1.093 56 R HN 0.408 nan 8.270 nan 0.000 0.448 57 T N 0.496 115.155 114.554 0.175 0.000 2.875 57 T HA 0.300 4.653 4.350 0.006 0.000 0.284 57 T C 0.488 175.283 174.700 0.159 0.000 0.995 57 T CA -0.272 61.949 62.100 0.201 0.000 1.060 57 T CB 1.766 70.838 68.868 0.340 0.000 0.967 57 T HN 0.039 nan 8.240 nan 0.000 0.476 58 T N 3.731 118.366 114.554 0.135 0.000 2.743 58 T HA 0.383 4.737 4.350 0.006 0.000 0.292 58 T C 0.893 175.687 174.700 0.156 0.000 0.972 58 T CA -0.532 61.642 62.100 0.125 0.000 0.967 58 T CB 0.393 69.314 68.868 0.088 0.000 0.926 58 T HN 0.407 nan 8.240 nan 0.000 0.459 59 L N 1.493 122.819 121.223 0.172 0.000 2.808 59 L HA 0.336 4.679 4.340 0.006 0.000 0.246 59 L C 0.551 177.570 176.870 0.249 0.000 1.153 59 L CA -0.649 54.298 54.840 0.178 0.000 0.956 59 L CB 0.212 42.342 42.059 0.118 0.000 1.270 59 L HN 0.645 nan 8.230 nan 0.000 0.528 60 W N 1.646 122.987 121.300 0.068 0.000 2.493 60 W HA -0.163 4.500 4.660 0.006 0.000 0.337 60 W C 1.011 177.655 176.519 0.208 0.000 1.234 60 W CA 0.920 58.333 57.345 0.114 0.000 1.286 60 W CB 0.020 29.497 29.460 0.030 0.000 1.188 60 W HN 0.269 nan 8.180 nan 0.000 0.564 61 H N 1.485 120.277 119.070 -0.463 0.000 2.958 61 H HA -0.226 4.334 4.556 0.006 0.000 0.274 61 H C 0.629 175.807 175.328 -0.249 0.000 1.184 61 H CA 0.868 56.585 56.048 -0.552 0.000 1.143 61 H CB -1.774 27.407 29.762 -0.968 0.000 1.297 61 H HN 0.370 nan 8.280 nan 0.000 0.356 62 S N -1.654 114.029 115.700 -0.029 0.000 2.738 62 S HA 0.793 5.266 4.470 0.006 0.000 0.284 62 S C 0.430 174.981 174.600 -0.082 0.000 1.146 62 S CA -0.249 57.915 58.200 -0.061 0.000 0.997 62 S CB 2.935 66.126 63.200 -0.015 0.000 1.081 62 S HN 0.219 nan 8.310 nan 0.000 0.553 63 T N 1.185 115.621 114.554 -0.197 0.000 2.928 63 T HA 0.562 4.915 4.350 0.006 0.000 0.296 63 T C -1.616 172.939 174.700 -0.243 0.000 1.000 63 T CA -0.237 61.781 62.100 -0.136 0.000 0.989 63 T CB 0.402 69.168 68.868 -0.171 0.000 1.005 63 T HN 0.491 nan 8.240 nan 0.000 0.442 64 F N 1.945 121.888 119.950 -0.012 0.000 2.460 64 F HA 0.693 5.223 4.527 0.005 0.000 0.341 64 F C 0.231 176.030 175.800 -0.002 0.000 1.130 64 F CA -0.810 57.206 58.000 0.026 0.000 0.962 64 F CB 1.644 40.630 39.000 -0.024 0.000 1.171 64 F HN 0.676 nan 8.300 nan 0.000 0.436 65 A N 2.706 125.617 122.820 0.152 0.000 2.319 65 A HA 0.644 4.967 4.320 0.006 0.000 0.310 65 A C -0.327 177.315 177.584 0.096 0.000 1.152 65 A CA -0.715 51.372 52.037 0.085 0.000 0.783 65 A CB 0.961 19.973 19.000 0.021 0.000 1.184 65 A HN 0.809 nan 8.150 nan 0.000 0.474 66 Q N -0.458 119.387 119.800 0.075 0.000 2.451 66 Q HA -0.188 4.155 4.340 0.006 0.000 0.305 66 Q C -0.356 175.699 176.000 0.091 0.000 1.345 66 Q CA 1.121 56.962 55.803 0.063 0.000 0.854 66 Q CB -2.383 26.385 28.738 0.050 0.000 1.162 66 Q HN 0.754 nan 8.270 nan 0.000 0.440 67 C N -0.647 118.720 119.300 0.111 0.000 2.470 67 C HA 0.838 5.301 4.460 0.006 0.000 0.341 67 C C 0.752 175.770 174.990 0.046 0.000 1.190 67 C CA -0.387 58.728 59.018 0.162 0.000 1.904 67 C CB 2.119 30.075 27.740 0.360 0.000 2.354 67 C HN 0.557 nan 8.230 nan 0.000 0.509 68 S N 1.437 117.192 115.700 0.092 0.000 2.482 68 S HA 0.614 5.087 4.470 0.006 0.000 0.303 68 S C -0.151 174.487 174.600 0.063 0.000 1.091 68 S CA -0.481 57.728 58.200 0.017 0.000 1.057 68 S CB 0.602 63.833 63.200 0.053 0.000 1.031 68 S HN 0.648 nan 8.310 nan 0.000 0.485 69 M N 4.369 123.915 119.600 -0.091 0.000 2.685 69 M HA 0.271 4.754 4.480 0.006 0.000 0.355 69 M C -0.261 176.117 176.300 0.131 0.000 1.197 69 M CA -0.446 54.877 55.300 0.038 0.000 0.947 69 M CB -0.494 31.975 32.600 -0.219 0.000 1.346 69 M HN 0.678 nan 8.290 nan 0.000 0.516 70 L N 2.255 123.539 121.223 0.103 0.000 2.706 70 L HA 0.149 4.492 4.340 0.006 0.000 0.282 70 L C 1.310 178.271 176.870 0.152 0.000 1.219 70 L CA 1.841 56.750 54.840 0.115 0.000 0.935 70 L CB -0.040 42.073 42.059 0.090 0.000 1.204 70 L HN 0.850 nan 8.230 nan 0.000 0.491 71 G N 2.443 111.336 108.800 0.154 0.000 2.196 71 G HA2 -0.323 3.640 3.960 0.006 0.000 0.268 71 G HA3 -0.323 3.640 3.960 0.006 0.000 0.268 71 G C 0.593 175.594 174.900 0.168 0.000 0.975 71 G CA 0.495 45.683 45.100 0.146 0.000 0.648 71 G HN 0.819 nan 8.290 nan 0.000 0.538 72 S N -0.951 114.884 115.700 0.225 0.000 2.585 72 S HA 0.517 4.990 4.470 0.006 0.000 0.273 72 S C 0.459 175.130 174.600 0.119 0.000 1.339 72 S CA -0.151 58.159 58.200 0.184 0.000 1.028 72 S CB 2.004 65.371 63.200 0.277 0.000 0.906 72 S HN 0.637 nan 8.310 nan 0.000 0.528 73 V N 3.118 123.015 119.914 -0.028 0.000 2.417 73 V HA 0.467 4.590 4.120 0.006 0.000 0.291 73 V C -1.065 174.912 176.094 -0.194 0.000 1.024 73 V CA -0.503 61.798 62.300 0.002 0.000 0.861 73 V CB 0.747 32.594 31.823 0.041 0.000 0.985 73 V HN 0.726 nan 8.190 nan 0.000 0.436 74 F N 3.694 123.733 119.950 0.147 0.000 2.427 74 F HA 0.636 5.167 4.527 0.006 0.000 0.348 74 F C -0.082 175.763 175.800 0.074 0.000 1.125 74 F CA -0.795 57.269 58.000 0.107 0.000 0.989 74 F CB 1.922 40.910 39.000 -0.020 0.000 1.165 74 F HN 0.162 nan 8.300 nan 0.000 0.442 75 V N 3.210 123.249 119.914 0.207 0.000 2.444 75 V HA 0.632 4.755 4.120 0.006 0.000 0.294 75 V C 0.207 176.375 176.094 0.124 0.000 1.022 75 V CA -1.190 61.193 62.300 0.139 0.000 0.850 75 V CB 1.275 33.155 31.823 0.096 0.000 0.992 75 V HN 0.958 nan 8.190 nan 0.000 0.426 76 A N 3.504 126.382 122.820 0.096 0.000 2.415 76 A HA -0.205 4.118 4.320 0.006 0.000 0.292 76 A C 0.403 178.039 177.584 0.087 0.000 1.452 76 A CA 0.762 52.842 52.037 0.072 0.000 0.750 76 A CB -1.965 17.067 19.000 0.054 0.000 1.099 76 A HN 0.816 nan 8.150 nan 0.000 0.391 77 C N -0.003 119.363 119.300 0.109 0.000 2.351 77 C HA 0.634 5.098 4.460 0.006 0.000 0.359 77 C C 1.200 176.235 174.990 0.075 0.000 1.193 77 C CA -0.770 58.320 59.018 0.121 0.000 2.270 77 C CB 1.302 29.158 27.740 0.194 0.000 2.369 77 C HN 0.713 nan 8.230 nan 0.000 0.553 78 R N 1.759 122.308 120.500 0.081 0.000 2.248 78 R HA 0.266 4.610 4.340 0.006 0.000 0.337 78 R C -0.483 175.877 176.300 0.100 0.000 1.106 78 R CA -0.373 55.776 56.100 0.081 0.000 0.959 78 R CB 0.172 30.516 30.300 0.073 0.000 1.075 78 R HN 0.445 nan 8.270 nan 0.000 0.480 79 L N 3.705 124.958 121.223 0.050 0.000 2.965 79 L HA 0.219 4.563 4.340 0.006 0.000 0.254 79 L C 0.012 176.889 176.870 0.012 0.000 1.220 79 L CA 0.338 55.172 54.840 -0.011 0.000 1.023 79 L CB -0.575 41.402 42.059 -0.137 0.000 1.355 79 L HN 0.529 nan 8.230 nan 0.000 0.545 80 R N -1.117 119.448 120.500 0.109 0.000 2.604 80 R HA 0.611 4.954 4.340 0.006 0.000 0.261 80 R C -3.153 173.304 176.300 0.262 0.000 1.080 80 R CA -1.166 54.997 56.100 0.105 0.000 0.917 80 R CB 1.128 31.455 30.300 0.045 0.000 1.252 80 R HN -0.229 nan 8.270 nan 0.000 0.456 81 P HA 0.465 nan 4.420 nan 0.000 0.279 81 P C -1.157 176.087 177.300 -0.093 0.000 1.252 81 P CA -0.589 62.504 63.100 -0.012 0.000 0.811 81 P CB 1.253 32.893 31.700 -0.099 0.000 1.035 82 L N -2.604 118.556 121.223 -0.105 0.000 2.838 82 L HA 0.634 4.977 4.340 0.006 0.000 0.266 82 L C -0.903 175.924 176.870 -0.072 0.000 1.040 82 L CA -0.640 54.145 54.840 -0.093 0.000 0.906 82 L CB 0.427 42.496 42.059 0.017 0.000 1.501 82 L HN 0.144 nan 8.230 nan 0.000 0.407 83 T N 2.251 116.782 114.554 -0.039 0.000 2.756 83 T HA 0.763 5.117 4.350 0.006 0.000 0.290 83 T C -0.393 174.346 174.700 0.064 0.000 0.985 83 T CA -0.108 61.980 62.100 -0.020 0.000 0.955 83 T CB 0.447 69.281 68.868 -0.058 0.000 0.930 83 T HN 0.525 nan 8.240 nan 0.000 0.451 84 L N 3.542 124.797 121.223 0.053 0.000 2.305 84 L HA 0.539 4.882 4.340 0.006 0.000 0.284 84 L C -0.236 176.670 176.870 0.060 0.000 1.013 84 L CA -0.802 54.093 54.840 0.092 0.000 0.819 84 L CB 1.362 43.480 42.059 0.099 0.000 1.227 84 L HN 0.516 nan 8.230 nan 0.000 0.417 85 D N 3.730 124.170 120.400 0.068 0.000 2.408 85 D HA 0.183 4.826 4.640 0.006 0.000 0.261 85 D C -0.611 175.715 176.300 0.043 0.000 1.190 85 D CA -0.233 53.791 54.000 0.041 0.000 0.910 85 D CB 0.606 41.420 40.800 0.024 0.000 1.097 85 D HN 0.545 nan 8.370 nan 0.000 0.522 86 D N 2.012 122.436 120.400 0.039 0.000 3.241 86 D HA -0.153 4.491 4.640 0.006 0.000 0.248 86 D C -1.597 174.716 176.300 0.022 0.000 1.093 86 D CA 0.527 54.546 54.000 0.032 0.000 0.940 86 D CB -0.743 40.073 40.800 0.027 0.000 0.980 86 D HN 0.084 nan 8.370 nan 0.000 0.421 87 V N 2.230 122.147 119.914 0.005 0.000 2.604 87 V HA 0.508 4.631 4.120 0.006 0.000 0.305 87 V C 0.093 176.098 176.094 -0.148 0.000 1.043 87 V CA -0.769 61.463 62.300 -0.114 0.000 0.888 87 V CB 1.981 33.658 31.823 -0.243 0.000 0.995 87 V HN 0.409 nan 8.190 nan 0.000 0.429 88 D N 2.404 122.676 120.400 -0.214 0.000 2.317 88 D HA 0.387 5.030 4.640 0.006 0.000 0.234 88 D C -0.270 175.863 176.300 -0.279 0.000 1.112 88 D CA -0.204 53.716 54.000 -0.134 0.000 0.840 88 D CB 1.071 41.842 40.800 -0.049 0.000 1.078 88 D HN 0.355 nan 8.370 nan 0.000 0.486 89 F N 1.390 121.328 119.950 -0.019 0.000 2.684 89 F HA 0.161 4.691 4.527 0.004 0.000 0.298 89 F C 1.131 176.941 175.800 0.017 0.000 1.120 89 F CA -0.373 57.617 58.000 -0.017 0.000 1.332 89 F CB 0.286 39.236 39.000 -0.082 0.000 0.986 89 F HN 0.144 nan 8.300 nan 0.000 0.524 90 T N 2.733 117.369 114.554 0.136 0.000 2.866 90 T HA 0.020 4.373 4.350 0.006 0.000 0.293 90 T C 1.093 175.861 174.700 0.114 0.000 1.005 90 T CA 0.632 62.795 62.100 0.105 0.000 1.162 90 T CB 0.081 68.990 68.868 0.068 0.000 0.968 90 T HN 0.392 nan 8.240 nan 0.000 0.530 91 L N -0.166 121.118 121.223 0.102 0.000 4.625 91 L HA -0.262 4.081 4.340 0.006 0.000 0.428 91 L C 1.096 178.047 176.870 0.135 0.000 1.129 91 L CA 0.438 55.338 54.840 0.099 0.000 0.978 91 L CB -1.860 40.249 42.059 0.083 0.000 2.043 91 L HN 0.812 nan 8.230 nan 0.000 0.847 92 A N -0.229 122.705 122.820 0.189 0.000 2.313 92 A HA 0.629 4.952 4.320 0.006 0.000 0.261 92 A C 0.137 177.846 177.584 0.209 0.000 1.090 92 A CA -0.039 52.158 52.037 0.267 0.000 0.807 92 A CB 0.839 20.102 19.000 0.439 0.000 1.055 92 A HN 0.033 nan 8.150 nan 0.000 0.492 93 V N 1.990 122.053 119.914 0.249 0.000 2.334 93 V HA 0.297 4.421 4.120 0.006 0.000 0.281 93 V C 0.253 176.491 176.094 0.240 0.000 1.016 93 V CA 0.077 62.485 62.300 0.179 0.000 0.832 93 V CB 0.926 32.834 31.823 0.142 0.000 0.999 93 V HN 0.793 nan 8.190 nan 0.000 0.439 94 L N 3.932 125.221 121.223 0.110 0.000 3.016 94 L HA 0.400 4.744 4.340 0.006 0.000 0.267 94 L C 1.554 178.426 176.870 0.002 0.000 1.182 94 L CA -0.055 54.802 54.840 0.028 0.000 0.997 94 L CB 0.579 42.545 42.059 -0.156 0.000 1.354 94 L HN 0.783 nan 8.230 nan 0.000 0.569 95 G N -0.420 108.397 108.800 0.027 0.000 2.224 95 G HA2 0.273 4.236 3.960 0.006 0.000 0.239 95 G HA3 0.273 4.236 3.960 0.006 0.000 0.239 95 G C 1.189 176.100 174.900 0.017 0.000 1.240 95 G CA 0.601 45.709 45.100 0.013 0.000 0.896 95 G HN 0.453 nan 8.290 nan 0.000 0.496 96 G N 1.852 110.652 108.800 0.001 0.000 2.205 96 G HA2 -0.300 3.663 3.960 0.006 0.000 0.261 96 G HA3 -0.300 3.663 3.960 0.006 0.000 0.261 96 G C 0.575 175.475 174.900 -0.000 0.000 0.980 96 G CA 0.384 45.487 45.100 0.005 0.000 0.632 96 G HN 0.811 nan 8.290 nan 0.000 0.533 97 N N 0.776 119.467 118.700 -0.014 0.000 2.408 97 N HA 0.390 5.133 4.740 0.006 0.000 0.260 97 N C -1.054 174.428 175.510 -0.048 0.000 1.242 97 N CA -0.136 52.898 53.050 -0.027 0.000 0.959 97 N CB 0.902 39.358 38.487 -0.052 0.000 1.201 97 N HN 0.204 nan 8.380 nan 0.000 0.511 98 D N 1.404 121.779 120.400 -0.042 0.000 2.412 98 D HA 0.196 4.840 4.640 0.006 0.000 0.224 98 D C -0.318 175.941 176.300 -0.067 0.000 1.093 98 D CA -0.376 53.598 54.000 -0.043 0.000 0.850 98 D CB 0.366 41.156 40.800 -0.018 0.000 1.046 98 D HN 0.185 nan 8.370 nan 0.000 0.507 99 L N 3.302 124.469 121.223 -0.093 0.000 2.910 99 L HA 0.293 4.636 4.340 0.006 0.000 0.252 99 L C 0.997 177.811 176.870 -0.093 0.000 1.195 99 L CA -0.272 54.494 54.840 -0.124 0.000 1.003 99 L CB -0.463 41.480 42.059 -0.194 0.000 1.328 99 L HN 0.234 nan 8.230 nan 0.000 0.540 100 R N 0.590 121.054 120.500 -0.060 0.000 2.504 100 R HA 0.242 4.585 4.340 0.006 0.000 0.291 100 R C 1.351 177.627 176.300 -0.040 0.000 0.974 100 R CA 0.973 57.047 56.100 -0.044 0.000 1.077 100 R CB -0.107 30.178 30.300 -0.025 0.000 0.926 100 R HN 0.439 nan 8.270 nan 0.000 0.407 101 G N 2.562 111.336 108.800 -0.042 0.000 2.162 101 G HA2 -0.300 3.663 3.960 0.006 0.000 0.260 101 G HA3 -0.300 3.663 3.960 0.006 0.000 0.260 101 G C 0.260 175.129 174.900 -0.051 0.000 0.976 101 G CA -0.196 44.880 45.100 -0.039 0.000 0.655 101 G HN 0.462 nan 8.290 nan 0.000 0.533 102 L N 0.264 121.446 121.223 -0.069 0.000 2.426 102 L HA 0.235 4.578 4.340 0.006 0.000 0.271 102 L C 0.920 177.748 176.870 -0.071 0.000 1.169 102 L CA -0.282 54.511 54.840 -0.079 0.000 0.836 102 L CB 0.785 42.776 42.059 -0.114 0.000 1.112 102 L HN 0.299 nan 8.230 nan 0.000 0.465 103 N N 2.609 121.274 118.700 -0.058 0.000 2.415 103 N HA 0.255 4.998 4.740 0.006 0.000 0.246 103 N C 0.007 175.493 175.510 -0.039 0.000 1.078 103 N CA -0.357 52.667 53.050 -0.044 0.000 0.942 103 N CB 0.496 38.962 38.487 -0.035 0.000 1.140 103 N HN 0.506 nan 8.380 nan 0.000 0.501 104 L N 2.627 123.823 121.223 -0.046 0.000 2.965 104 L HA 0.204 4.548 4.340 0.006 0.000 0.254 104 L C 0.289 177.152 176.870 -0.013 0.000 1.220 104 L CA -0.214 54.604 54.840 -0.037 0.000 1.023 104 L CB 0.328 42.331 42.059 -0.093 0.000 1.355 104 L HN 0.473 nan 8.230 nan 0.000 0.545 105 T N 1.143 115.692 114.554 -0.009 0.000 2.800 105 T HA 0.109 4.462 4.350 0.006 0.000 0.283 105 T C 1.316 176.022 174.700 0.011 0.000 0.999 105 T CA 1.213 63.312 62.100 -0.001 0.000 1.176 105 T CB 0.397 69.264 68.868 -0.002 0.000 0.973 105 T HN 0.684 nan 8.240 nan 0.000 0.519 106 G N 2.551 111.358 108.800 0.012 0.000 2.233 106 G HA2 -0.280 3.684 3.960 0.006 0.000 0.270 106 G HA3 -0.280 3.684 3.960 0.006 0.000 0.270 106 G C 0.502 175.421 174.900 0.030 0.000 1.011 106 G CA 0.027 45.138 45.100 0.019 0.000 0.762 106 G HN 0.860 nan 8.290 nan 0.000 0.511 107 C N -0.689 118.635 119.300 0.040 0.000 2.443 107 C HA 0.695 5.158 4.460 0.006 0.000 0.369 107 C C 1.140 176.175 174.990 0.075 0.000 1.241 107 C CA -0.750 58.315 59.018 0.079 0.000 2.413 107 C CB 1.177 28.999 27.740 0.137 0.000 2.451 107 C HN 0.645 nan 8.230 nan 0.000 0.595 108 R N 1.492 122.052 120.500 0.099 0.000 2.229 108 R HA 0.534 4.877 4.340 0.006 0.000 0.328 108 R C -0.893 175.481 176.300 0.124 0.000 1.009 108 R CA -0.233 55.915 56.100 0.080 0.000 0.864 108 R CB 0.203 30.539 30.300 0.059 0.000 1.085 108 R HN 0.792 nan 8.270 nan 0.000 0.453 109 L N 4.915 126.180 121.223 0.071 0.000 3.291 109 L HA 0.374 4.717 4.340 0.006 0.000 0.307 109 L C -0.010 176.877 176.870 0.028 0.000 1.303 109 L CA -0.315 54.558 54.840 0.056 0.000 0.949 109 L CB 0.517 42.563 42.059 -0.022 0.000 1.375 109 L HN 0.471 nan 8.230 nan 0.000 0.596 110 R N 1.557 122.081 120.500 0.040 0.000 2.421 110 R HA 0.059 4.402 4.340 0.006 0.000 0.305 110 R C 0.182 176.501 176.300 0.032 0.000 1.039 110 R CA 0.097 56.213 56.100 0.026 0.000 1.003 110 R CB 0.155 30.473 30.300 0.029 0.000 0.959 110 R HN 0.311 nan 8.270 nan 0.000 0.427 111 E N -0.245 119.964 120.200 0.014 0.000 2.539 111 E HA -0.206 4.148 4.350 0.006 0.000 0.253 111 E C -0.670 175.948 176.600 0.030 0.000 1.145 111 E CA 0.751 57.161 56.400 0.018 0.000 0.738 111 E CB -1.200 28.515 29.700 0.026 0.000 1.308 111 E HN 0.598 nan 8.360 nan 0.000 0.409 112 T N 0.759 115.328 114.554 0.024 0.000 2.897 112 T HA 0.239 4.592 4.350 0.006 0.000 0.294 112 T C 0.201 174.907 174.700 0.010 0.000 1.004 112 T CA -0.156 61.965 62.100 0.035 0.000 1.106 112 T CB 1.619 70.496 68.868 0.015 0.000 0.949 112 T HN 0.171 nan 8.240 nan 0.000 0.520 113 S N 2.628 118.344 115.700 0.027 0.000 2.452 113 S HA 0.348 4.822 4.470 0.006 0.000 0.284 113 S C 0.298 174.890 174.600 -0.014 0.000 1.171 113 S CA -0.801 57.405 58.200 0.010 0.000 1.064 113 S CB -0.253 62.965 63.200 0.029 0.000 0.967 113 S HN 0.611 nan 8.310 nan 0.000 0.484 114 L N 5.684 126.886 121.223 -0.035 0.000 3.110 114 L HA 0.292 4.635 4.340 0.006 0.000 0.266 114 L C 0.065 176.912 176.870 -0.039 0.000 1.257 114 L CA -0.552 54.255 54.840 -0.055 0.000 1.038 114 L CB 0.690 42.699 42.059 -0.082 0.000 1.395 114 L HN 0.659 nan 8.230 nan 0.000 0.566 115 V N -2.669 117.232 119.914 -0.021 0.000 2.493 115 V HA 0.108 4.231 4.120 0.006 0.000 0.292 115 V C 0.623 176.711 176.094 -0.011 0.000 1.016 115 V CA -0.151 62.142 62.300 -0.013 0.000 1.097 115 V CB 0.328 32.150 31.823 -0.002 0.000 0.947 115 V HN 0.529 nan 8.190 nan 0.000 0.479 116 D N 1.549 121.942 120.400 -0.011 0.000 3.059 116 D HA -0.155 4.489 4.640 0.006 0.000 0.220 116 D C 0.504 176.794 176.300 -0.017 0.000 1.169 116 D CA 1.707 55.702 54.000 -0.009 0.000 0.902 116 D CB -1.407 39.393 40.800 -0.001 0.000 1.116 116 D HN 0.919 nan 8.370 nan 0.000 0.417 117 T N 0.990 115.525 114.554 -0.031 0.000 2.832 117 T HA 0.156 4.509 4.350 0.006 0.000 0.296 117 T C 0.175 174.844 174.700 -0.050 0.000 0.968 117 T CA -0.373 61.697 62.100 -0.049 0.000 1.107 117 T CB 1.591 70.414 68.868 -0.075 0.000 0.916 117 T HN -0.077 nan 8.240 nan 0.000 0.517 118 D N 3.141 123.510 120.400 -0.051 0.000 2.422 118 D HA 0.206 4.849 4.640 0.006 0.000 0.227 118 D C -0.037 176.225 176.300 -0.064 0.000 1.190 118 D CA -0.417 53.556 54.000 -0.045 0.000 0.905 118 D CB 0.341 41.122 40.800 -0.032 0.000 1.034 118 D HN 0.298 nan 8.370 nan 0.000 0.507 119 L N 3.481 124.665 121.223 -0.065 0.000 2.928 119 L HA 0.284 4.627 4.340 0.006 0.000 0.246 119 L C 1.070 177.909 176.870 -0.053 0.000 1.239 119 L CA -0.296 54.497 54.840 -0.078 0.000 1.035 119 L CB -0.036 41.967 42.059 -0.094 0.000 1.360 119 L HN 0.027 nan 8.230 nan 0.000 0.529 120 R N 1.064 121.542 120.500 -0.038 0.000 2.570 120 R HA 0.093 4.436 4.340 0.006 0.000 0.277 120 R C 0.558 176.842 176.300 -0.027 0.000 1.039 120 R CA 0.018 56.103 56.100 -0.025 0.000 1.065 120 R CB 0.124 30.414 30.300 -0.016 0.000 0.964 120 R HN 0.151 nan 8.270 nan 0.000 0.428 121 K N -0.705 119.682 120.400 -0.022 0.000 3.472 121 K HA -0.231 4.092 4.320 0.006 0.000 0.315 121 K C -0.201 176.381 176.600 -0.030 0.000 1.320 121 K CA 0.806 57.080 56.287 -0.022 0.000 0.962 121 K CB -1.912 30.576 32.500 -0.019 0.000 1.251 121 K HN 0.583 nan 8.250 nan 0.000 0.443 122 C N 0.700 119.976 119.300 -0.040 0.000 2.656 122 C HA 0.267 4.731 4.460 0.006 0.000 0.391 122 C C 1.192 176.157 174.990 -0.041 0.000 1.300 122 C CA -0.662 58.325 59.018 -0.052 0.000 2.302 122 C CB 0.568 28.264 27.740 -0.074 0.000 2.655 122 C HN 0.190 nan 8.230 nan 0.000 0.656 123 V N 3.889 123.777 119.914 -0.042 0.000 2.311 123 V HA 0.237 4.360 4.120 0.006 0.000 0.275 123 V C 0.249 176.323 176.094 -0.033 0.000 1.022 123 V CA 0.152 62.434 62.300 -0.030 0.000 0.830 123 V CB 0.865 32.673 31.823 -0.025 0.000 1.012 123 V HN 0.736 nan 8.190 nan 0.000 0.452 124 L N 4.703 125.910 121.223 -0.027 0.000 2.965 124 L HA 0.363 4.707 4.340 0.006 0.000 0.254 124 L C 1.118 177.982 176.870 -0.010 0.000 1.220 124 L CA -0.156 54.667 54.840 -0.029 0.000 1.023 124 L CB -0.007 42.028 42.059 -0.041 0.000 1.355 124 L HN 0.515 nan 8.230 nan 0.000 0.545 125 R N 0.680 121.178 120.500 -0.003 0.000 2.486 125 R HA 0.109 4.453 4.340 0.006 0.000 0.303 125 R C 1.329 177.634 176.300 0.009 0.000 0.958 125 R CA 0.869 56.973 56.100 0.007 0.000 1.077 125 R CB 0.049 30.353 30.300 0.006 0.000 0.921 125 R HN 0.404 nan 8.270 nan 0.000 0.406 126 G N 1.650 110.460 108.800 0.016 0.000 2.175 126 G HA2 -0.372 3.591 3.960 0.006 0.000 0.265 126 G HA3 -0.372 3.591 3.960 0.006 0.000 0.265 126 G C 0.370 175.278 174.900 0.013 0.000 0.979 126 G CA 0.349 45.459 45.100 0.017 0.000 0.663 126 G HN 0.872 nan 8.290 nan 0.000 0.533 127 A N -0.468 122.355 122.820 0.005 0.000 2.346 127 A HA 0.527 4.850 4.320 0.006 0.000 0.252 127 A C 0.304 177.887 177.584 -0.001 0.000 1.089 127 A CA 0.584 52.621 52.037 0.001 0.000 0.797 127 A CB 0.460 19.451 19.000 -0.015 0.000 1.047 127 A HN 0.431 nan 8.150 nan 0.000 0.494 128 D N 0.535 120.936 120.400 0.001 0.000 2.414 128 D HA 0.466 5.109 4.640 0.006 0.000 0.232 128 D C -0.404 175.885 176.300 -0.018 0.000 1.070 128 D CA -0.213 53.786 54.000 -0.002 0.000 0.839 128 D CB 0.877 41.683 40.800 0.011 0.000 1.079 128 D HN 0.227 nan 8.370 nan 0.000 0.521 129 L N 2.253 123.451 121.223 -0.043 0.000 2.818 129 L HA 0.218 4.561 4.340 0.006 0.000 0.243 129 L C 0.570 177.402 176.870 -0.063 0.000 1.185 129 L CA -0.143 54.658 54.840 -0.066 0.000 0.988 129 L CB 0.237 42.229 42.059 -0.112 0.000 1.292 129 L HN 0.195 nan 8.230 nan 0.000 0.519 130 S N 0.846 116.523 115.700 -0.038 0.000 2.575 130 S HA 0.281 4.754 4.470 0.006 0.000 0.295 130 S C 1.427 176.011 174.600 -0.026 0.000 1.267 130 S CA 0.630 58.812 58.200 -0.031 0.000 1.074 130 S CB 0.390 63.584 63.200 -0.010 0.000 0.829 130 S HN 0.657 nan 8.310 nan 0.000 0.497 131 G N 1.743 110.524 108.800 -0.033 0.000 2.162 131 G HA2 -0.189 3.774 3.960 0.006 0.000 0.260 131 G HA3 -0.189 3.774 3.960 0.006 0.000 0.260 131 G C 0.256 175.139 174.900 -0.028 0.000 0.976 131 G CA -0.006 45.079 45.100 -0.024 0.000 0.655 131 G HN 1.233 nan 8.290 nan 0.000 0.533 132 A N -0.454 122.340 122.820 -0.044 0.000 2.425 132 A HA 0.690 5.013 4.320 0.006 0.000 0.242 132 A C 0.730 178.285 177.584 -0.049 0.000 1.077 132 A CA 0.630 52.640 52.037 -0.045 0.000 0.781 132 A CB 0.385 19.345 19.000 -0.066 0.000 1.020 132 A HN 0.945 nan 8.150 nan 0.000 0.494 133 R N 0.786 121.264 120.500 -0.037 0.000 2.207 133 R HA 0.420 4.763 4.340 0.006 0.000 0.334 133 R C 0.466 176.740 176.300 -0.043 0.000 1.013 133 R CA 0.555 56.636 56.100 -0.033 0.000 0.858 133 R CB 0.151 30.441 30.300 -0.015 0.000 1.094 133 R HN 0.756 nan 8.270 nan 0.000 0.457 134 T N -0.690 113.834 114.554 -0.051 0.000 3.132 134 T HA 0.135 4.488 4.350 0.006 0.000 0.274 134 T C -0.082 174.599 174.700 -0.033 0.000 1.011 134 T CA -0.403 61.666 62.100 -0.053 0.000 0.899 134 T CB -0.077 68.743 68.868 -0.078 0.000 1.089 134 T HN 0.444 nan 8.240 nan 0.000 0.543 135 T N 2.685 117.225 114.554 -0.023 0.000 2.822 135 T HA 0.378 4.731 4.350 0.006 0.000 0.288 135 T C 1.640 176.336 174.700 -0.007 0.000 0.991 135 T CA 1.034 63.127 62.100 -0.011 0.000 1.176 135 T CB -0.137 68.726 68.868 -0.008 0.000 0.951 135 T HN 0.844 nan 8.240 nan 0.000 0.526 136 G N 2.351 111.151 108.800 0.001 0.000 2.184 136 G HA2 -0.163 3.801 3.960 0.006 0.000 0.264 136 G HA3 -0.163 3.801 3.960 0.006 0.000 0.264 136 G C 0.375 175.273 174.900 -0.003 0.000 0.975 136 G CA 0.051 45.153 45.100 0.003 0.000 0.642 136 G HN 1.269 nan 8.290 nan 0.000 0.536 137 A N 0.018 122.831 122.820 -0.012 0.000 2.483 137 A HA 0.631 4.954 4.320 0.006 0.000 0.238 137 A C 0.750 178.328 177.584 -0.011 0.000 1.070 137 A CA 0.430 52.453 52.037 -0.023 0.000 0.770 137 A CB 0.208 19.183 19.000 -0.040 0.000 1.008 137 A HN 0.570 nan 8.150 nan 0.000 0.497 138 R N 1.860 122.349 120.500 -0.017 0.000 2.288 138 R HA 0.453 4.797 4.340 0.006 0.000 0.326 138 R C -0.644 175.648 176.300 -0.013 0.000 0.959 138 R CA -0.222 55.874 56.100 -0.007 0.000 0.834 138 R CB 0.911 31.207 30.300 -0.008 0.000 1.157 138 R HN 0.673 nan 8.270 nan 0.000 0.470 139 L N 1.867 123.092 121.223 0.003 0.000 3.014 139 L HA 0.177 4.520 4.340 0.006 0.000 0.263 139 L C -0.267 176.612 176.870 0.015 0.000 1.207 139 L CA -0.130 54.711 54.840 0.002 0.000 1.017 139 L CB 0.378 42.440 42.059 0.005 0.000 1.360 139 L HN 0.561 nan 8.230 nan 0.000 0.560 140 D N 1.277 121.685 120.400 0.014 0.000 2.488 140 D HA -0.067 4.576 4.640 0.006 0.000 0.238 140 D C 0.169 176.471 176.300 0.002 0.000 1.138 140 D CA 0.487 54.494 54.000 0.012 0.000 0.873 140 D CB 0.820 41.626 40.800 0.009 0.000 1.183 140 D HN 0.134 nan 8.370 nan 0.000 0.458 141 D N -0.858 119.543 120.400 0.001 0.000 3.067 141 D HA -0.198 4.445 4.640 0.006 0.000 0.216 141 D C 0.204 176.500 176.300 -0.005 0.000 1.162 141 D CA 1.207 55.204 54.000 -0.005 0.000 0.960 141 D CB -1.091 39.705 40.800 -0.008 0.000 1.129 141 D HN 0.563 nan 8.370 nan 0.000 0.408 142 A N 0.393 123.213 122.820 -0.001 0.000 2.304 142 A HA 0.378 4.701 4.320 0.006 0.000 0.271 142 A C 0.208 177.795 177.584 0.004 0.000 1.091 142 A CA -0.132 51.901 52.037 -0.006 0.000 0.812 142 A CB 0.846 19.839 19.000 -0.012 0.000 1.056 142 A HN 0.014 nan 8.150 nan 0.000 0.489 143 D N 1.299 121.699 120.400 -0.000 0.000 2.373 143 D HA 0.410 5.053 4.640 0.006 0.000 0.227 143 D C 0.193 176.504 176.300 0.019 0.000 1.091 143 D CA -0.117 53.888 54.000 0.009 0.000 0.840 143 D CB 0.589 41.389 40.800 0.001 0.000 1.060 143 D HN 0.349 nan 8.370 nan 0.000 0.502 144 L N 2.953 124.204 121.223 0.047 0.000 2.640 144 L HA 0.280 4.624 4.340 0.006 0.000 0.230 144 L C 1.114 178.030 176.870 0.076 0.000 1.123 144 L CA -0.346 54.532 54.840 0.063 0.000 0.900 144 L CB 0.008 42.137 42.059 0.118 0.000 1.146 144 L HN 0.108 nan 8.230 nan 0.000 0.484 145 R N 1.098 121.633 120.500 0.059 0.000 2.485 145 R HA 0.044 4.387 4.340 0.006 0.000 0.304 145 R C 1.336 177.666 176.300 0.049 0.000 0.934 145 R CA 0.975 57.108 56.100 0.054 0.000 1.102 145 R CB -0.102 30.216 30.300 0.031 0.000 0.906 145 R HN 0.382 nan 8.270 nan 0.000 0.407 146 G N 1.436 110.273 108.800 0.061 0.000 2.189 146 G HA2 -0.360 3.604 3.960 0.006 0.000 0.267 146 G HA3 -0.360 3.604 3.960 0.006 0.000 0.267 146 G C 0.275 175.206 174.900 0.051 0.000 0.975 146 G CA 0.162 45.293 45.100 0.052 0.000 0.644 146 G HN 0.881 nan 8.290 nan 0.000 0.537 147 A N -0.013 122.841 122.820 0.058 0.000 2.407 147 A HA 0.651 4.975 4.320 0.006 0.000 0.248 147 A C 0.693 178.303 177.584 0.044 0.000 1.082 147 A CA 0.993 53.051 52.037 0.035 0.000 0.785 147 A CB 0.438 19.446 19.000 0.013 0.000 1.020 147 A HN 0.705 nan 8.150 nan 0.000 0.489 148 T N 1.981 116.547 114.554 0.019 0.000 2.727 148 T HA 0.456 4.809 4.350 0.006 0.000 0.298 148 T C -0.080 174.605 174.700 -0.024 0.000 0.942 148 T CA 0.076 62.189 62.100 0.021 0.000 0.997 148 T CB 0.070 68.948 68.868 0.016 0.000 0.917 148 T HN 1.265 nan 8.240 nan 0.000 0.487 149 V N 1.725 121.619 119.914 -0.033 0.000 2.962 149 V HA 0.642 4.766 4.120 0.006 0.000 0.313 149 V C -1.016 174.990 176.094 -0.147 0.000 1.099 149 V CA -1.124 61.072 62.300 -0.173 0.000 0.971 149 V CB 2.322 33.883 31.823 -0.436 0.000 1.028 149 V HN 0.570 nan 8.190 nan 0.000 0.430 150 D N 4.896 125.179 120.400 -0.195 0.000 2.304 150 D HA 0.362 5.005 4.640 0.006 0.000 0.247 150 D C -1.766 174.450 176.300 -0.140 0.000 1.089 150 D CA -1.596 52.334 54.000 -0.117 0.000 0.910 150 D CB 1.845 42.587 40.800 -0.097 0.000 1.199 150 D HN 0.419 nan 8.370 nan 0.000 0.426 151 P HA -0.195 nan 4.420 nan 0.000 0.218 151 P C 1.573 178.897 177.300 0.039 0.000 1.152 151 P CA 0.650 63.850 63.100 0.167 0.000 0.857 151 P CB 0.289 32.051 31.700 0.104 0.000 0.787 152 V N -0.640 119.241 119.914 -0.055 0.000 2.490 152 V HA -0.215 3.908 4.120 0.006 0.000 0.250 152 V C 2.149 178.177 176.094 -0.110 0.000 1.061 152 V CA 1.429 63.683 62.300 -0.077 0.000 1.064 152 V CB -1.060 30.722 31.823 -0.068 0.000 0.670 152 V HN 0.002 nan 8.190 nan 0.000 0.461 153 L N -0.846 120.240 121.223 -0.228 0.000 2.042 153 L HA -0.199 4.145 4.340 0.006 0.000 0.210 153 L C 2.218 179.010 176.870 -0.130 0.000 1.076 153 L CA 2.559 57.236 54.840 -0.272 0.000 0.749 153 L CB -0.382 41.369 42.059 -0.514 0.000 0.893 153 L HN 0.502 nan 8.230 nan 0.000 0.432 154 W N -0.283 121.047 121.300 0.049 0.000 2.387 154 W HA -0.142 4.519 4.660 0.003 0.000 0.272 154 W C 2.376 178.901 176.519 0.010 0.000 1.224 154 W CA 0.306 57.721 57.345 0.117 0.000 1.210 154 W CB -0.154 29.340 29.460 0.057 0.000 1.125 154 W HN 0.045 nan 8.180 nan 0.000 0.572 155 R N -0.508 120.022 120.500 0.050 0.000 2.312 155 R HA 0.054 4.397 4.340 0.006 0.000 0.205 155 R C 1.771 178.088 176.300 0.028 0.000 0.904 155 R CA 1.478 57.526 56.100 -0.085 0.000 1.052 155 R CB -0.089 30.086 30.300 -0.208 0.000 1.014 155 R HN 0.230 nan 8.270 nan 0.000 0.503 156 T N -2.532 112.049 114.554 0.045 0.000 3.056 156 T HA 0.296 4.650 4.350 0.006 0.000 0.243 156 T C 0.966 175.696 174.700 0.051 0.000 0.995 156 T CA -0.028 62.090 62.100 0.031 0.000 1.091 156 T CB 0.121 68.982 68.868 -0.011 0.000 0.990 156 T HN 0.076 nan 8.240 nan 0.000 0.464 157 A N 1.892 124.746 122.820 0.057 0.000 2.425 157 A HA 0.614 4.938 4.320 0.006 0.000 0.249 157 A C 0.500 178.150 177.584 0.109 0.000 1.084 157 A CA -0.340 51.730 52.037 0.056 0.000 0.781 157 A CB 0.203 19.215 19.000 0.020 0.000 1.019 157 A HN 0.400 nan 8.150 nan 0.000 0.490 158 S N 0.877 116.624 115.700 0.077 0.000 2.528 158 S HA 0.409 4.883 4.470 0.006 0.000 0.277 158 S C 0.228 174.884 174.600 0.093 0.000 1.297 158 S CA -0.299 57.953 58.200 0.085 0.000 1.052 158 S CB -0.284 62.946 63.200 0.050 0.000 0.917 158 S HN 0.561 nan 8.310 nan 0.000 0.492 159 L N 5.475 126.767 121.223 0.115 0.000 3.358 159 L HA 0.329 4.673 4.340 0.006 0.000 0.301 159 L C -0.563 176.330 176.870 0.038 0.000 1.276 159 L CA -0.274 54.629 54.840 0.105 0.000 1.028 159 L CB 0.951 43.133 42.059 0.204 0.000 1.421 159 L HN 0.400 nan 8.230 nan 0.000 0.604 160 V N 1.563 121.492 119.914 0.025 0.000 2.493 160 V HA 0.223 4.347 4.120 0.006 0.000 0.292 160 V C 1.525 177.613 176.094 -0.010 0.000 1.016 160 V CA 1.217 63.515 62.300 -0.004 0.000 1.097 160 V CB 0.277 32.102 31.823 0.003 0.000 0.947 160 V HN 0.694 nan 8.190 nan 0.000 0.479 161 G N 3.952 112.735 108.800 -0.028 0.000 2.179 161 G HA2 -0.165 3.799 3.960 0.006 0.000 0.260 161 G HA3 -0.165 3.799 3.960 0.006 0.000 0.260 161 G C 0.467 175.356 174.900 -0.018 0.000 0.977 161 G CA 0.174 45.258 45.100 -0.026 0.000 0.641 161 G HN 1.545 nan 8.290 nan 0.000 0.533 162 A N 0.279 123.095 122.820 -0.007 0.000 2.477 162 A HA 0.631 4.954 4.320 0.006 0.000 0.246 162 A C 0.806 178.393 177.584 0.004 0.000 1.078 162 A CA 0.252 52.299 52.037 0.017 0.000 0.770 162 A CB 0.180 19.218 19.000 0.063 0.000 1.011 162 A HN 0.567 nan 8.150 nan 0.000 0.494 163 R N 0.912 121.420 120.500 0.013 0.000 2.265 163 R HA 0.477 4.820 4.340 0.006 0.000 0.314 163 R C -0.273 176.046 176.300 0.032 0.000 1.053 163 R CA -0.333 55.771 56.100 0.005 0.000 0.931 163 R CB 1.032 31.334 30.300 0.003 0.000 1.024 163 R HN 0.658 nan 8.270 nan 0.000 0.457 164 V N -1.309 118.611 119.914 0.010 0.000 3.040 164 V HA 0.514 4.638 4.120 0.006 0.000 0.312 164 V C -0.611 175.486 176.094 0.005 0.000 1.115 164 V CA -1.291 61.030 62.300 0.036 0.000 0.998 164 V CB 2.116 33.949 31.823 0.016 0.000 1.042 164 V HN 0.795 nan 8.190 nan 0.000 0.433 165 D N 1.194 121.611 120.400 0.028 0.000 2.478 165 D HA 0.427 5.070 4.640 0.006 0.000 0.269 165 D C 1.006 177.294 176.300 -0.020 0.000 1.232 165 D CA -0.210 53.795 54.000 0.008 0.000 1.059 165 D CB 1.106 41.923 40.800 0.027 0.000 1.104 165 D HN 0.221 nan 8.370 nan 0.000 0.566 166 V N 0.285 120.188 119.914 -0.019 0.000 2.358 166 V HA -0.194 3.929 4.120 0.006 0.000 0.246 166 V C 1.561 177.637 176.094 -0.030 0.000 1.047 166 V CA 2.056 64.336 62.300 -0.032 0.000 1.035 166 V CB -0.706 31.103 31.823 -0.023 0.000 0.658 166 V HN 0.528 nan 8.190 nan 0.000 0.452 167 D N -0.303 120.095 120.400 -0.002 0.000 2.149 167 D HA -0.211 4.433 4.640 0.006 0.000 0.198 167 D C 2.255 178.555 176.300 0.000 0.000 0.990 167 D CA 1.273 55.280 54.000 0.011 0.000 0.839 167 D CB -0.222 40.603 40.800 0.042 0.000 0.948 167 D HN 0.535 nan 8.370 nan 0.000 0.460 168 Q N 0.342 120.146 119.800 0.007 0.000 2.119 168 Q HA -0.024 4.319 4.340 0.006 0.000 0.201 168 Q C 2.265 178.047 176.000 -0.364 0.000 0.972 168 Q CA 1.257 57.031 55.803 -0.047 0.000 0.847 168 Q CB -0.100 28.720 28.738 0.136 0.000 0.903 168 Q HN 0.231 nan 8.270 nan 0.000 0.433 169 A N 0.314 122.983 122.820 -0.252 0.000 1.933 169 A HA -0.129 4.194 4.320 0.006 0.000 0.218 169 A C 2.299 179.771 177.584 -0.186 0.000 1.175 169 A CA 1.207 53.075 52.037 -0.282 0.000 0.628 169 A CB -0.561 18.326 19.000 -0.189 0.000 0.814 169 A HN 0.204 nan 8.150 nan 0.000 0.444 170 V N -0.264 119.574 119.914 -0.127 0.000 2.307 170 V HA -0.208 3.915 4.120 0.006 0.000 0.245 170 V C 3.057 179.101 176.094 -0.084 0.000 1.045 170 V CA 1.849 64.107 62.300 -0.069 0.000 1.024 170 V CB -1.177 30.624 31.823 -0.036 0.000 0.651 170 V HN 0.598 nan 8.190 nan 0.000 0.449 171 A N -0.524 122.223 122.820 -0.122 0.000 1.940 171 A HA -0.256 4.067 4.320 0.006 0.000 0.219 171 A C 2.117 179.523 177.584 -0.296 0.000 1.176 171 A CA 2.046 54.024 52.037 -0.099 0.000 0.631 171 A CB -0.750 18.303 19.000 0.088 0.000 0.814 171 A HN 0.569 nan 8.150 nan 0.000 0.446 172 F N 0.965 120.422 119.950 -0.822 0.000 2.102 172 F HA -0.096 4.434 4.527 0.004 0.000 0.298 172 F C 2.487 178.221 175.800 -0.109 0.000 1.105 172 F CA 1.424 58.992 58.000 -0.720 0.000 1.239 172 F CB -0.333 38.182 39.000 -0.808 0.000 0.991 172 F HN 0.256 nan 8.300 nan 0.000 0.474 173 A N 0.572 123.442 122.820 0.084 0.000 1.877 173 A HA -0.102 4.221 4.320 0.006 0.000 0.216 173 A C 2.406 179.992 177.584 0.003 0.000 1.186 173 A CA 1.911 53.986 52.037 0.064 0.000 0.620 173 A CB -1.624 17.411 19.000 0.058 0.000 0.822 173 A HN 0.541 nan 8.150 nan 0.000 0.443 174 A N -0.149 122.661 122.820 -0.016 0.000 1.902 174 A HA 0.158 4.481 4.320 0.006 0.000 0.217 174 A C 2.494 180.060 177.584 -0.030 0.000 1.181 174 A CA 2.087 54.117 52.037 -0.011 0.000 0.623 174 A CB -1.077 17.925 19.000 0.002 0.000 0.818 174 A HN 1.164 nan 8.150 nan 0.000 0.443 175 A N -1.009 121.782 122.820 -0.049 0.000 2.024 175 A HA -0.180 4.143 4.320 0.006 0.000 0.220 175 A C 1.669 179.070 177.584 -0.304 0.000 1.164 175 A CA 1.862 53.835 52.037 -0.107 0.000 0.643 175 A CB -0.773 18.219 19.000 -0.013 0.000 0.806 175 A HN 0.686 nan 8.150 nan 0.000 0.451 176 H N -1.827 117.116 119.070 -0.213 0.000 2.517 176 H HA 0.384 4.943 4.556 0.005 0.000 0.282 176 H C 1.460 176.729 175.328 -0.098 0.000 1.023 176 H CA 0.542 56.478 56.048 -0.186 0.000 1.169 176 H CB 0.224 29.821 29.762 -0.274 0.000 1.454 176 H HN 0.572 nan 8.280 nan 0.000 0.556 177 G N 0.020 108.807 108.800 -0.022 0.000 2.175 177 G HA2 -0.261 3.702 3.960 0.006 0.000 0.244 177 G HA3 -0.261 3.702 3.960 0.006 0.000 0.244 177 G C -0.081 174.821 174.900 0.004 0.000 0.982 177 G CA -0.304 44.790 45.100 -0.009 0.000 0.641 177 G HN 0.161 nan 8.290 nan 0.000 0.527 178 L N 0.739 121.969 121.223 0.011 0.000 2.397 178 L HA 0.544 4.887 4.340 0.006 0.000 0.271 178 L C 1.169 178.042 176.870 0.005 0.000 1.148 178 L CA -0.128 54.718 54.840 0.011 0.000 0.825 178 L CB 1.322 43.391 42.059 0.015 0.000 1.117 178 L HN 0.349 nan 8.230 nan 0.000 0.456 179 C N 5.462 124.764 119.300 0.004 0.000 2.225 179 C HA 0.404 4.868 4.460 0.006 0.000 0.328 179 C C 0.182 175.174 174.990 0.003 0.000 1.187 179 C CA -1.057 57.962 59.018 0.003 0.000 1.665 179 C CB -0.882 26.859 27.740 0.003 0.000 2.253 179 C HN 0.628 nan 8.230 nan 0.000 0.497 180 L N 6.786 128.011 121.223 0.003 0.000 2.515 180 L HA 0.461 4.804 4.340 0.006 0.000 0.281 180 L C 0.649 177.520 176.870 0.002 0.000 1.131 180 L CA 0.675 55.516 54.840 0.002 0.000 0.905 180 L CB -0.146 41.914 42.059 0.002 0.000 1.246 180 L HN 0.860 nan 8.230 nan 0.000 0.463 181 A N 3.116 125.936 122.820 0.001 0.000 2.284 181 A HA 1.011 5.334 4.320 0.006 0.000 0.317 181 A C 0.149 177.733 177.584 0.001 0.000 1.120 181 A CA 0.096 52.134 52.037 0.001 0.000 0.900 181 A CB 1.186 20.187 19.000 0.001 0.000 1.319 181 A HN 0.828 nan 8.150 nan 0.000 0.494 182 G N 0.000 108.800 108.800 0.001 0.000 5.446 182 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 182 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 182 G CA 0.000 nan 45.100 nan 0.000 0.502 182 G HN 0.000 nan 8.290 nan 0.000 0.925