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 3pyv_1_V DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAAE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.871 175.900 -0.048 0.000 1.272 3 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 3 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 4 R N 1.533 122.109 120.500 0.126 0.000 2.686 4 R HA 0.836 5.176 4.340 -0.000 0.000 0.286 4 R C -2.147 174.158 176.300 0.008 0.000 0.969 4 R CA -0.774 55.340 56.100 0.023 0.000 0.898 4 R CB 2.046 32.339 30.300 -0.012 0.000 1.183 4 R HN 0.810 nan 8.270 nan 0.000 0.456 5 L N 3.028 124.227 121.223 -0.040 0.000 2.455 5 L HA 0.409 4.749 4.340 -0.000 0.000 0.264 5 L C -1.188 175.625 176.870 -0.094 0.000 0.968 5 L CA -0.974 53.846 54.840 -0.035 0.000 0.827 5 L CB 2.112 44.170 42.059 -0.000 0.000 1.317 5 L HN 0.510 nan 8.230 nan 0.000 0.407 6 K N 3.641 123.982 120.400 -0.098 0.000 2.336 6 K HA 0.464 4.784 4.320 -0.000 0.000 0.290 6 K C -0.099 176.297 176.600 -0.340 0.000 1.067 6 K CA 0.195 56.337 56.287 -0.243 0.000 0.962 6 K CB 0.679 33.038 32.500 -0.235 0.000 1.008 6 K HN 0.581 nan 8.250 nan 0.000 0.467 7 A N 3.906 126.495 122.820 -0.385 0.000 2.267 7 A HA 0.581 4.901 4.320 -0.000 0.000 0.271 7 A C -0.943 176.213 177.584 -0.713 0.000 1.131 7 A CA -0.028 51.802 52.037 -0.345 0.000 0.818 7 A CB 0.186 19.051 19.000 -0.224 0.000 1.118 7 A HN 0.687 nan 8.150 nan 0.000 0.501 8 Y N -2.931 117.154 120.300 -0.358 0.000 2.609 8 Y HA 0.464 5.014 4.550 -0.000 0.000 0.336 8 Y C -1.007 174.840 175.900 -0.087 0.000 1.129 8 Y CA -0.588 57.265 58.100 -0.411 0.000 1.040 8 Y CB 1.131 39.086 38.460 -0.842 0.000 1.310 8 Y HN 0.573 nan 8.280 nan 0.000 0.460 9 Y N 1.625 122.051 120.300 0.210 0.000 2.307 9 Y HA 0.575 5.125 4.550 -0.000 0.000 0.324 9 Y C 0.224 176.356 175.900 0.387 0.000 1.238 9 Y CA -1.300 56.945 58.100 0.242 0.000 1.280 9 Y CB 1.169 39.726 38.460 0.163 0.000 1.248 9 Y HN 0.385 nan 8.280 nan 0.000 0.508 10 R N 1.967 122.733 120.500 0.443 0.000 2.604 10 R HA 0.334 4.674 4.340 -0.000 0.000 0.281 10 R C -0.650 175.730 176.300 0.132 0.000 1.020 10 R CA -0.261 56.008 56.100 0.281 0.000 0.899 10 R CB 2.132 32.603 30.300 0.284 0.000 1.205 10 R HN 0.810 nan 8.270 nan 0.000 0.450 11 E N 2.239 122.485 120.200 0.077 0.000 3.190 11 E HA 0.299 4.649 4.350 -0.000 0.000 0.249 11 E C 1.159 177.768 176.600 0.014 0.000 1.067 11 E CA 0.826 57.247 56.400 0.036 0.000 0.919 11 E CB -0.382 29.337 29.700 0.032 0.000 3.128 11 E HN 0.622 nan 8.360 nan 0.000 0.585 12 G N 0.138 108.941 108.800 0.005 0.000 2.421 12 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 12 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 12 G C -0.148 174.739 174.900 -0.022 0.000 1.143 12 G CA 0.436 45.531 45.100 -0.007 0.000 0.784 12 G HN 0.298 nan 8.290 nan 0.000 0.541 13 E N 1.081 121.259 120.200 -0.036 0.000 2.829 13 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 13 E C 0.104 176.666 176.600 -0.063 0.000 0.922 13 E CA 0.528 56.888 56.400 -0.068 0.000 0.960 13 E CB 0.304 29.928 29.700 -0.127 0.000 0.918 13 E HN 0.364 nan 8.360 nan 0.000 0.497 14 K N 6.005 126.369 120.400 -0.061 0.000 2.361 14 K HA -0.002 4.318 4.320 -0.000 0.000 0.283 14 K C -1.781 174.783 176.600 -0.061 0.000 1.078 14 K CA -0.944 55.312 56.287 -0.053 0.000 1.041 14 K CB 0.179 32.650 32.500 -0.047 0.000 0.932 14 K HN 0.311 nan 8.250 nan 0.000 0.462 15 P HA -0.309 nan 4.420 nan 0.000 0.218 15 P C 0.930 178.199 177.300 -0.051 0.000 1.152 15 P CA 1.536 64.609 63.100 -0.046 0.000 0.857 15 P CB 0.185 31.863 31.700 -0.038 0.000 0.787 16 S N -1.054 114.616 115.700 -0.050 0.000 2.395 16 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 16 S C 2.118 176.690 174.600 -0.048 0.000 1.027 16 S CA 0.799 58.971 58.200 -0.047 0.000 0.965 16 S CB -1.287 61.887 63.200 -0.043 0.000 0.812 16 S HN 0.123 nan 8.310 nan 0.000 0.482 17 A N 1.719 124.507 122.820 -0.052 0.000 1.969 17 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 17 A C 2.106 179.649 177.584 -0.067 0.000 1.169 17 A CA 0.988 52.993 52.037 -0.054 0.000 0.635 17 A CB -0.746 18.222 19.000 -0.054 0.000 0.810 17 A HN 0.386 nan 8.150 nan 0.000 0.445 18 L N 0.032 121.202 121.223 -0.088 0.000 1.971 18 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 18 L C 2.624 179.452 176.870 -0.070 0.000 1.072 18 L CA 2.276 57.047 54.840 -0.115 0.000 0.758 18 L CB -0.888 41.080 42.059 -0.153 0.000 0.889 18 L HN 0.387 nan 8.230 nan 0.000 0.433 19 R N -0.952 119.518 120.500 -0.050 0.000 2.139 19 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 19 R C 2.207 178.492 176.300 -0.025 0.000 1.145 19 R CA 1.186 57.267 56.100 -0.031 0.000 0.976 19 R CB -0.490 29.790 30.300 -0.033 0.000 0.866 19 R HN 0.386 nan 8.270 nan 0.000 0.449 20 R N 0.470 120.951 120.500 -0.031 0.000 2.096 20 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 20 R C 2.377 178.665 176.300 -0.019 0.000 1.127 20 R CA 1.259 57.345 56.100 -0.024 0.000 0.968 20 R CB -0.392 29.892 30.300 -0.027 0.000 0.861 20 R HN 0.250 nan 8.270 nan 0.000 0.440 21 A N 0.042 122.846 122.820 -0.027 0.000 1.858 21 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 21 A C 1.825 179.408 177.584 -0.001 0.000 1.190 21 A CA 1.993 54.017 52.037 -0.022 0.000 0.617 21 A CB -0.353 18.621 19.000 -0.042 0.000 0.827 21 A HN 0.502 nan 8.150 nan 0.000 0.443 22 G N -2.799 106.005 108.800 0.007 0.000 2.935 22 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.213 22 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.213 22 G C -0.088 174.845 174.900 0.055 0.000 0.984 22 G CA -0.078 45.039 45.100 0.029 0.000 0.790 22 G HN 0.225 nan 8.290 nan 0.000 0.538 23 K N 1.713 122.154 120.400 0.067 0.000 2.315 23 K HA 0.339 4.659 4.320 -0.000 0.000 0.291 23 K C 0.191 176.858 176.600 0.113 0.000 1.074 23 K CA -0.559 55.824 56.287 0.160 0.000 0.936 23 K CB 1.547 34.219 32.500 0.288 0.000 1.049 23 K HN 0.440 nan 8.250 nan 0.000 0.471 24 L N 5.690 126.961 121.223 0.080 0.000 2.600 24 L HA 0.160 4.500 4.340 -0.000 0.000 0.278 24 L C -2.427 174.464 176.870 0.035 0.000 1.139 24 L CA -1.016 53.815 54.840 -0.015 0.000 0.933 24 L CB -0.097 41.858 42.059 -0.174 0.000 1.266 24 L HN 0.299 nan 8.230 nan 0.000 0.471 25 P HA 0.513 nan 4.420 nan 0.000 0.271 25 P C -0.103 177.197 177.300 0.001 0.000 1.233 25 P CA -0.241 62.932 63.100 0.123 0.000 0.789 25 P CB 0.950 32.718 31.700 0.113 0.000 0.951 26 G N -1.599 107.176 108.800 -0.041 0.000 2.427 26 G HA2 0.519 4.479 3.960 -0.000 0.000 0.306 26 G HA3 0.519 4.479 3.960 -0.000 0.000 0.306 26 G C -2.087 172.723 174.900 -0.151 0.000 1.280 26 G CA -0.375 44.486 45.100 -0.399 0.000 0.837 26 G HN 0.467 nan 8.290 nan 0.000 0.482 27 V N 0.825 120.660 119.914 -0.132 0.000 2.852 27 V HA 0.590 4.710 4.120 -0.000 0.000 0.300 27 V C -0.465 175.857 176.094 0.379 0.000 1.205 27 V CA -0.618 61.763 62.300 0.134 0.000 0.940 27 V CB 1.887 33.746 31.823 0.061 0.000 1.047 27 V HN 1.025 nan 8.190 nan 0.000 0.429 28 M N 5.896 125.748 119.600 0.421 0.000 2.268 28 M HA 0.879 5.359 4.480 -0.000 0.000 0.344 28 M C -1.188 175.372 176.300 0.433 0.000 1.106 28 M CA -0.474 55.087 55.300 0.435 0.000 1.010 28 M CB 1.523 34.316 32.600 0.322 0.000 1.649 28 M HN 0.727 nan 8.290 nan 0.000 0.443 29 Y N 0.672 121.113 120.300 0.233 0.000 2.558 29 Y HA 0.790 5.340 4.550 -0.000 0.000 0.333 29 Y C -1.712 174.389 175.900 0.335 0.000 1.125 29 Y CA -1.072 57.150 58.100 0.204 0.000 1.039 29 Y CB 1.348 39.881 38.460 0.122 0.000 1.331 29 Y HN 0.971 nan 8.280 nan 0.000 0.456 30 N N 1.294 120.198 118.700 0.339 0.000 3.127 30 N HA 0.177 4.917 4.740 -0.000 0.000 0.239 30 N C -0.209 175.429 175.510 0.212 0.000 1.407 30 N CA -0.778 52.520 53.050 0.414 0.000 0.891 30 N CB 1.261 39.873 38.487 0.207 0.000 1.447 30 N HN 0.869 nan 8.380 nan 0.000 0.507 31 R N -0.223 120.341 120.500 0.107 0.000 2.312 31 R HA -0.244 4.096 4.340 -0.000 0.000 0.270 31 R C 0.773 176.880 176.300 -0.322 0.000 1.165 31 R CA 2.450 58.440 56.100 -0.184 0.000 1.006 31 R CB -1.034 29.027 30.300 -0.399 0.000 0.893 31 R HN 0.651 nan 8.270 nan 0.000 0.479 32 H N -1.384 117.757 119.070 0.119 0.000 2.855 32 H HA 0.274 4.830 4.556 -0.000 0.000 0.259 32 H C 0.168 175.555 175.328 0.099 0.000 0.972 32 H CA -0.285 55.817 56.048 0.090 0.000 1.213 32 H CB 0.435 30.234 29.762 0.063 0.000 1.451 32 H HN 0.083 nan 8.280 nan 0.000 0.484 33 L N 2.082 123.436 121.223 0.218 0.000 2.342 33 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 33 L C -0.602 176.398 176.870 0.217 0.000 1.008 33 L CA -0.502 54.453 54.840 0.191 0.000 0.818 33 L CB 1.946 44.112 42.059 0.178 0.000 1.296 33 L HN 0.030 nan 8.230 nan 0.000 0.427 34 N N 4.263 123.070 118.700 0.179 0.000 2.655 34 N HA 0.377 5.117 4.740 -0.000 0.000 0.277 34 N C -1.869 173.714 175.510 0.121 0.000 1.177 34 N CA -0.465 52.699 53.050 0.191 0.000 0.882 34 N CB 1.320 39.890 38.487 0.139 0.000 1.481 34 N HN 0.619 nan 8.380 nan 0.000 0.547 35 R N 2.421 123.009 120.500 0.146 0.000 2.651 35 R HA 0.359 4.699 4.340 -0.000 0.000 0.278 35 R C -0.578 175.793 176.300 0.119 0.000 1.010 35 R CA -0.558 55.587 56.100 0.074 0.000 0.896 35 R CB 1.730 32.043 30.300 0.023 0.000 1.211 35 R HN 0.495 nan 8.270 nan 0.000 0.456 36 K N 1.689 122.133 120.400 0.073 0.000 2.382 36 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 36 K C 0.412 177.154 176.600 0.236 0.000 1.009 36 K CA -0.126 56.239 56.287 0.130 0.000 0.970 36 K CB 0.865 33.420 32.500 0.092 0.000 0.934 36 K HN 0.441 nan 8.250 nan 0.000 0.479 37 V N 0.263 120.356 119.914 0.299 0.000 3.087 37 V HA 0.682 4.801 4.120 -0.000 0.000 0.312 37 V C -2.115 174.281 176.094 0.502 0.000 1.482 37 V CA -0.926 61.617 62.300 0.406 0.000 1.015 37 V CB 1.644 33.682 31.823 0.358 0.000 1.055 37 V HN 0.889 nan 8.190 nan 0.000 0.478 38 Y N 0.136 120.590 120.300 0.256 0.000 2.125 38 Y HA 0.627 5.177 4.550 -0.000 0.000 0.312 38 Y C -0.717 175.354 175.900 0.285 0.000 1.227 38 Y CA -0.481 57.740 58.100 0.202 0.000 1.527 38 Y CB -0.462 38.074 38.460 0.126 0.000 1.308 38 Y HN 1.535 nan 8.280 nan 0.000 0.375 39 V N 0.187 120.253 119.914 0.254 0.000 3.923 39 V HA 0.233 4.353 4.120 -0.000 0.000 0.292 39 V C -0.107 176.146 176.094 0.264 0.000 1.070 39 V CA 0.759 63.224 62.300 0.274 0.000 1.103 39 V CB 1.260 33.349 31.823 0.444 0.000 1.175 39 V HN 0.921 nan 8.190 nan 0.000 0.471 40 D N -1.014 119.550 120.400 0.272 0.000 2.192 40 D HA 0.428 5.068 4.640 -0.000 0.000 0.246 40 D C 0.728 177.159 176.300 0.219 0.000 1.042 40 D CA -0.446 53.687 54.000 0.221 0.000 0.847 40 D CB 1.589 42.507 40.800 0.197 0.000 1.186 40 D HN 0.592 nan 8.370 nan 0.000 0.461 41 L N 3.215 124.531 121.223 0.155 0.000 1.988 41 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 41 L C 2.423 179.392 176.870 0.166 0.000 1.071 41 L CA 0.908 55.831 54.840 0.138 0.000 0.744 41 L CB -0.381 41.718 42.059 0.068 0.000 0.893 41 L HN 0.494 nan 8.230 nan 0.000 0.433 42 V N -0.178 119.810 119.914 0.123 0.000 2.370 42 V HA -0.357 3.763 4.120 -0.000 0.000 0.252 42 V C 2.218 178.388 176.094 0.128 0.000 1.068 42 V CA 2.318 64.683 62.300 0.108 0.000 1.061 42 V CB -0.255 31.616 31.823 0.081 0.000 0.656 42 V HN 0.546 nan 8.190 nan 0.000 0.455 43 E N -0.776 119.514 120.200 0.151 0.000 2.016 43 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 43 E C 2.034 178.738 176.600 0.172 0.000 0.985 43 E CA 1.438 57.924 56.400 0.144 0.000 0.802 43 E CB -0.388 29.403 29.700 0.151 0.000 0.762 43 E HN 0.697 nan 8.360 nan 0.000 0.448 44 F N 2.799 122.810 119.950 0.101 0.000 2.147 44 F HA -0.298 4.229 4.527 -0.000 0.000 0.301 44 F C 1.937 177.815 175.800 0.131 0.000 1.084 44 F CA 1.696 59.772 58.000 0.126 0.000 1.268 44 F CB -0.122 38.942 39.000 0.107 0.000 1.009 44 F HN -0.001 nan 8.300 nan 0.000 0.486 45 D N 0.533 121.122 120.400 0.315 0.000 2.182 45 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 45 D C 2.187 178.546 176.300 0.097 0.000 0.999 45 D CA 2.008 56.141 54.000 0.221 0.000 0.850 45 D CB -0.226 40.669 40.800 0.158 0.000 0.994 45 D HN 0.311 nan 8.370 nan 0.000 0.450 46 K N 0.098 120.534 120.400 0.059 0.000 2.020 46 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 46 K C 2.299 178.854 176.600 -0.075 0.000 1.050 46 K CA 1.288 57.580 56.287 0.008 0.000 0.929 46 K CB -0.407 32.108 32.500 0.025 0.000 0.714 46 K HN 0.078 nan 8.250 nan 0.000 0.443 47 V N 1.007 120.858 119.914 -0.105 0.000 2.220 47 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 47 V C 2.066 177.938 176.094 -0.370 0.000 1.056 47 V CA 2.201 64.358 62.300 -0.239 0.000 1.016 47 V CB -0.546 31.142 31.823 -0.225 0.000 0.639 47 V HN 0.247 nan 8.190 nan 0.000 0.446 48 F N 0.090 119.740 119.950 -0.500 0.000 2.367 48 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 48 F C 2.531 178.200 175.800 -0.218 0.000 1.094 48 F CA 0.925 58.650 58.000 -0.458 0.000 1.409 48 F CB -0.204 38.394 39.000 -0.670 0.000 1.064 48 F HN -0.093 nan 8.300 nan 0.000 0.528 49 R N 0.613 121.107 120.500 -0.010 0.000 2.122 49 R HA -0.243 4.097 4.340 -0.000 0.000 0.236 49 R C 2.046 178.270 176.300 -0.127 0.000 1.129 49 R CA 2.378 58.470 56.100 -0.014 0.000 0.925 49 R CB -1.108 29.197 30.300 0.008 0.000 0.850 49 R HN 0.373 nan 8.270 nan 0.000 0.431 50 Q N -0.603 119.077 119.800 -0.200 0.000 2.137 50 Q HA 0.083 4.423 4.340 -0.000 0.000 0.198 50 Q C 2.074 177.905 176.000 -0.282 0.000 0.960 50 Q CA 1.360 57.047 55.803 -0.195 0.000 0.847 50 Q CB -0.225 28.404 28.738 -0.182 0.000 0.915 50 Q HN 0.386 nan 8.270 nan 0.000 0.448 51 A N 0.965 123.431 122.820 -0.591 0.000 1.834 51 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 51 A C 1.544 178.798 177.584 -0.550 0.000 1.203 51 A CA 2.027 53.720 52.037 -0.573 0.000 0.621 51 A CB -1.032 17.589 19.000 -0.632 0.000 0.841 51 A HN 0.538 nan 8.150 nan 0.000 0.446 52 S N -0.630 114.307 115.700 -1.272 0.000 4.112 52 S HA -0.315 4.155 4.470 -0.000 0.000 0.602 52 S C 0.401 174.494 174.600 -0.845 0.000 1.939 52 S CA 2.137 59.367 58.200 -1.616 0.000 4.230 52 S CB -1.780 60.982 63.200 -0.730 0.000 0.245 52 S HN 1.901 nan 8.310 nan 0.000 0.530 53 I N -1.350 118.869 120.570 -0.585 0.000 3.597 53 I HA 0.581 4.751 4.170 -0.000 0.000 0.323 53 I C 0.742 176.618 176.117 -0.401 0.000 1.535 53 I CA -0.527 60.584 61.300 -0.314 0.000 1.028 53 I CB -0.096 37.804 38.000 -0.167 0.000 1.354 53 I HN 0.618 nan 8.210 nan 0.000 0.544 54 H N 0.018 118.952 119.070 -0.227 0.000 2.348 54 H HA 0.371 4.927 4.556 -0.000 0.000 0.313 54 H C 0.185 175.379 175.328 -0.223 0.000 1.051 54 H CA 0.578 56.464 56.048 -0.271 0.000 1.420 54 H CB -0.235 29.226 29.762 -0.501 0.000 1.484 54 H HN 0.314 nan 8.280 nan 0.000 0.609 55 H N 1.614 120.809 119.070 0.208 0.000 2.629 55 H HA 0.192 4.748 4.556 -0.000 0.000 0.357 55 H C 0.528 175.940 175.328 0.141 0.000 1.121 55 H CA -0.318 55.840 56.048 0.183 0.000 1.406 55 H CB 1.171 31.108 29.762 0.292 0.000 1.456 55 H HN -0.098 nan 8.280 nan 0.000 0.579 56 V N 2.840 122.888 119.914 0.223 0.000 3.185 56 V HA 0.039 4.159 4.120 -0.000 0.000 0.305 56 V C 0.662 176.854 176.094 0.162 0.000 1.090 56 V CA -0.214 62.172 62.300 0.143 0.000 1.107 56 V CB 0.525 32.395 31.823 0.079 0.000 1.061 56 V HN 0.474 nan 8.190 nan 0.000 0.480 57 I N 1.571 122.201 120.570 0.099 0.000 2.468 57 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 57 I C -0.276 175.823 176.117 -0.029 0.000 1.039 57 I CA -0.019 61.317 61.300 0.060 0.000 1.074 57 I CB 1.882 39.906 38.000 0.040 0.000 1.228 57 I HN 0.283 nan 8.210 nan 0.000 0.436 58 V N 7.338 127.232 119.914 -0.032 0.000 2.530 58 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 58 V C 0.038 176.063 176.094 -0.115 0.000 1.048 58 V CA -0.323 61.933 62.300 -0.073 0.000 0.997 58 V CB 1.126 32.915 31.823 -0.056 0.000 0.987 58 V HN 0.423 nan 8.190 nan 0.000 0.477 59 L N 5.260 126.387 121.223 -0.161 0.000 2.333 59 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 59 L C -0.064 176.694 176.870 -0.186 0.000 1.004 59 L CA -0.484 54.229 54.840 -0.211 0.000 0.820 59 L CB 1.690 43.547 42.059 -0.336 0.000 1.247 59 L HN 0.528 nan 8.230 nan 0.000 0.416 60 E N 5.117 125.199 120.200 -0.198 0.000 2.146 60 E HA 0.423 4.773 4.350 -0.000 0.000 0.282 60 E C -0.617 175.802 176.600 -0.301 0.000 0.989 60 E CA -0.363 55.912 56.400 -0.209 0.000 0.799 60 E CB 2.016 31.610 29.700 -0.177 0.000 1.088 60 E HN 0.439 nan 8.360 nan 0.000 0.397 61 L N 3.534 124.579 121.223 -0.298 0.000 2.416 61 L HA 0.286 4.626 4.340 -0.000 0.000 0.262 61 L C -1.453 175.218 176.870 -0.332 0.000 1.093 61 L CA -2.090 52.502 54.840 -0.412 0.000 0.801 61 L CB 0.542 42.299 42.059 -0.503 0.000 1.191 61 L HN 0.196 nan 8.230 nan 0.000 0.459 62 P HA -0.069 nan 4.420 nan 0.000 0.239 62 P C 0.052 177.265 177.300 -0.145 0.000 1.184 62 P CA 0.716 63.702 63.100 -0.190 0.000 0.760 62 P CB 0.062 31.689 31.700 -0.121 0.000 0.884 63 D N -1.236 119.051 120.400 -0.189 0.000 2.349 63 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 63 D C 1.924 178.174 176.300 -0.083 0.000 1.029 63 D CA 0.861 54.799 54.000 -0.104 0.000 0.879 63 D CB -0.570 40.178 40.800 -0.087 0.000 0.906 63 D HN 0.098 nan 8.370 nan 0.000 0.528 64 G N 0.887 109.622 108.800 -0.107 0.000 2.382 64 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.259 64 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.259 64 G C 0.382 175.231 174.900 -0.084 0.000 1.009 64 G CA 0.242 45.290 45.100 -0.087 0.000 0.625 64 G HN 0.447 nan 8.290 nan 0.000 0.541 65 Q N 1.697 121.449 119.800 -0.081 0.000 2.242 65 Q HA 0.363 4.703 4.340 -0.000 0.000 0.284 65 Q C 0.635 176.587 176.000 -0.079 0.000 1.130 65 Q CA 0.520 56.286 55.803 -0.062 0.000 0.940 65 Q CB 0.303 29.018 28.738 -0.038 0.000 1.146 65 Q HN 0.701 nan 8.270 nan 0.000 0.388 66 S N 2.972 118.631 115.700 -0.068 0.000 2.481 66 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 66 S C -0.350 174.212 174.600 -0.065 0.000 1.247 66 S CA -0.817 57.339 58.200 -0.074 0.000 1.053 66 S CB 0.605 63.767 63.200 -0.063 0.000 0.925 66 S HN 0.333 nan 8.310 nan 0.000 0.491 67 L N 4.448 125.624 121.223 -0.078 0.000 2.317 67 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 67 L C -2.202 174.625 176.870 -0.072 0.000 1.024 67 L CA -2.199 52.601 54.840 -0.066 0.000 0.810 67 L CB 1.504 43.527 42.059 -0.060 0.000 1.240 67 L HN 0.502 nan 8.230 nan 0.000 0.427 68 P HA 0.172 nan 4.420 nan 0.000 0.225 68 P C -0.691 176.572 177.300 -0.063 0.000 1.830 68 P CA -0.223 62.843 63.100 -0.057 0.000 1.051 68 P CB -0.051 31.614 31.700 -0.058 0.000 1.929 69 T N 0.681 115.205 114.554 -0.051 0.000 2.930 69 T HA 0.796 5.146 4.350 -0.000 0.000 0.290 69 T C -0.204 174.533 174.700 0.061 0.000 1.052 69 T CA -0.833 61.261 62.100 -0.011 0.000 1.017 69 T CB 1.704 70.561 68.868 -0.018 0.000 1.137 69 T HN 0.207 nan 8.240 nan 0.000 0.511 70 L N -0.821 120.498 121.223 0.161 0.000 2.415 70 L HA 0.819 5.159 4.340 -0.000 0.000 0.256 70 L C -0.954 176.135 176.870 0.366 0.000 1.010 70 L CA -1.611 53.370 54.840 0.235 0.000 0.826 70 L CB 1.805 43.959 42.059 0.158 0.000 1.405 70 L HN 0.446 nan 8.230 nan 0.000 0.410 71 V N 3.344 123.505 119.914 0.413 0.000 2.400 71 V HA 0.096 4.216 4.120 -0.000 0.000 0.263 71 V C 1.518 177.752 176.094 0.233 0.000 1.026 71 V CA -0.006 62.531 62.300 0.394 0.000 1.077 71 V CB 0.229 32.401 31.823 0.582 0.000 1.054 71 V HN 0.750 nan 8.190 nan 0.000 0.477 72 R N 3.379 123.982 120.500 0.172 0.000 2.081 72 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 72 R C 0.798 177.144 176.300 0.077 0.000 1.131 72 R CA 1.224 57.393 56.100 0.116 0.000 0.960 72 R CB 0.005 30.337 30.300 0.053 0.000 0.856 72 R HN 0.944 nan 8.270 nan 0.000 0.436 73 Q N -2.017 117.815 119.800 0.054 0.000 2.545 73 Q HA 0.365 4.705 4.340 -0.000 0.000 0.273 73 Q C -1.739 174.238 176.000 -0.038 0.000 0.975 73 Q CA -0.704 55.108 55.803 0.016 0.000 0.876 73 Q CB 1.609 30.357 28.738 0.017 0.000 1.472 73 Q HN -0.151 nan 8.270 nan 0.000 0.389 74 V N 2.407 122.283 119.914 -0.065 0.000 2.483 74 V HA 0.340 4.460 4.120 -0.000 0.000 0.297 74 V C -1.050 174.991 176.094 -0.087 0.000 1.027 74 V CA -0.876 61.344 62.300 -0.133 0.000 0.855 74 V CB 1.816 33.476 31.823 -0.273 0.000 0.995 74 V HN 0.730 nan 8.190 nan 0.000 0.424 75 N N 4.990 123.657 118.700 -0.055 0.000 2.405 75 N HA 0.379 5.119 4.740 -0.000 0.000 0.260 75 N C -0.579 174.882 175.510 -0.081 0.000 1.152 75 N CA -0.200 52.813 53.050 -0.061 0.000 0.948 75 N CB 0.591 39.034 38.487 -0.073 0.000 1.111 75 N HN 0.434 nan 8.380 nan 0.000 0.485 76 L N 1.027 122.207 121.223 -0.071 0.000 2.395 76 L HA 0.236 4.576 4.340 -0.000 0.000 0.269 76 L C 0.811 177.645 176.870 -0.059 0.000 1.133 76 L CA -0.479 54.322 54.840 -0.066 0.000 0.812 76 L CB 0.386 42.417 42.059 -0.046 0.000 1.125 76 L HN 0.399 nan 8.230 nan 0.000 0.452 77 D N 2.175 122.542 120.400 -0.056 0.000 2.317 77 D HA 0.135 4.775 4.640 -0.000 0.000 0.252 77 D C -0.144 176.133 176.300 -0.038 0.000 1.174 77 D CA -0.393 53.577 54.000 -0.050 0.000 0.866 77 D CB 0.664 41.435 40.800 -0.049 0.000 1.127 77 D HN 0.163 nan 8.370 nan 0.000 0.467 78 K N 2.723 123.101 120.400 -0.036 0.000 2.229 78 K HA 0.089 4.409 4.320 -0.000 0.000 0.250 78 K C 0.243 176.829 176.600 -0.025 0.000 1.016 78 K CA -0.132 56.138 56.287 -0.028 0.000 0.866 78 K CB 0.072 32.556 32.500 -0.028 0.000 1.028 78 K HN 0.715 nan 8.250 nan 0.000 0.514 79 R N 1.215 121.704 120.500 -0.020 0.000 2.233 79 R HA -0.208 4.132 4.340 -0.000 0.000 0.355 79 R C -1.131 175.160 176.300 -0.015 0.000 1.099 79 R CA 0.590 56.680 56.100 -0.017 0.000 0.867 79 R CB -0.825 29.464 30.300 -0.019 0.000 2.603 79 R HN 0.817 nan 8.270 nan 0.000 0.487 80 R N 1.592 122.085 120.500 -0.012 0.000 1.756 80 R HA -0.200 4.140 4.340 -0.000 0.000 0.379 80 R C -0.310 175.984 176.300 -0.010 0.000 1.251 80 R CA 1.396 57.491 56.100 -0.009 0.000 1.119 80 R CB -0.001 30.294 30.300 -0.007 0.000 3.262 80 R HN 0.699 nan 8.270 nan 0.000 0.487 81 R N 3.510 124.005 120.500 -0.007 0.000 2.697 81 R HA 0.220 4.560 4.340 -0.000 0.000 0.265 81 R C 0.308 176.603 176.300 -0.009 0.000 1.009 81 R CA -0.015 56.080 56.100 -0.008 0.000 1.099 81 R CB 0.565 30.866 30.300 0.001 0.000 0.965 81 R HN 0.634 nan 8.270 nan 0.000 0.428 82 R N 1.111 121.600 120.500 -0.019 0.000 3.112 82 R HA 0.194 4.534 4.340 -0.000 0.000 0.271 82 R C -3.041 173.227 176.300 -0.054 0.000 1.008 82 R CA -1.541 54.544 56.100 -0.026 0.000 0.903 82 R CB 2.225 32.511 30.300 -0.025 0.000 1.267 82 R HN 0.561 nan 8.270 nan 0.000 0.514 83 P HA 0.240 nan 4.420 nan 0.000 0.290 83 P C -0.517 176.704 177.300 -0.131 0.000 1.276 83 P CA -0.161 62.854 63.100 -0.143 0.000 0.808 83 P CB 1.449 33.002 31.700 -0.246 0.000 0.966 84 E N 1.363 121.493 120.200 -0.116 0.000 2.024 84 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 84 E C 0.570 177.143 176.600 -0.045 0.000 0.974 84 E CA 1.072 57.420 56.400 -0.087 0.000 0.810 84 E CB 0.001 29.643 29.700 -0.096 0.000 0.775 84 E HN 0.671 nan 8.360 nan 0.000 0.453 85 H N -1.310 117.637 119.070 -0.205 0.000 2.981 85 H HA 0.387 4.943 4.556 -0.000 0.000 0.327 85 H C -1.554 173.590 175.328 -0.306 0.000 1.342 85 H CA -1.301 54.607 56.048 -0.234 0.000 1.123 85 H CB 0.648 30.322 29.762 -0.147 0.000 1.851 85 H HN -0.120 nan 8.280 nan 0.000 0.531 86 V N 1.337 120.827 119.914 -0.708 0.000 2.487 86 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 86 V C -0.569 175.053 176.094 -0.786 0.000 1.028 86 V CA -0.887 60.956 62.300 -0.762 0.000 0.860 86 V CB 1.283 32.478 31.823 -1.047 0.000 0.991 86 V HN 0.677 nan 8.190 nan 0.000 0.427 87 D N 3.728 123.873 120.400 -0.426 0.000 2.249 87 D HA 0.551 5.191 4.640 -0.000 0.000 0.246 87 D C -0.879 175.350 176.300 -0.119 0.000 1.114 87 D CA 0.373 54.316 54.000 -0.095 0.000 0.854 87 D CB 1.087 41.996 40.800 0.181 0.000 1.132 87 D HN 0.509 nan 8.370 nan 0.000 0.461 88 F N 2.448 122.484 119.950 0.144 0.000 2.430 88 F HA 0.279 4.806 4.527 -0.000 0.000 0.362 88 F C -0.162 175.609 175.800 -0.049 0.000 1.103 88 F CA -1.116 56.933 58.000 0.082 0.000 1.045 88 F CB 0.916 39.983 39.000 0.113 0.000 1.276 88 F HN 0.244 nan 8.300 nan 0.000 0.444 89 F N 4.879 124.791 119.950 -0.063 0.000 2.438 89 F HA 0.351 4.878 4.527 -0.000 0.000 0.360 89 F C 0.032 175.780 175.800 -0.086 0.000 1.118 89 F CA -0.934 56.919 58.000 -0.245 0.000 1.164 89 F CB 0.618 39.510 39.000 -0.179 0.000 1.131 89 F HN -0.009 nan 8.300 nan 0.000 0.527 90 V N 7.920 127.841 119.914 0.013 0.000 2.450 90 V HA -0.040 4.080 4.120 -0.000 0.000 0.281 90 V C 0.583 176.438 176.094 -0.399 0.000 1.019 90 V CA 0.048 62.276 62.300 -0.121 0.000 1.062 90 V CB 0.418 32.237 31.823 -0.007 0.000 0.979 90 V HN 0.618 nan 8.190 nan 0.000 0.477 91 L N 4.234 125.266 121.223 -0.318 0.000 2.456 91 L HA 0.339 4.679 4.340 -0.000 0.000 0.257 91 L C 1.112 177.870 176.870 -0.187 0.000 1.162 91 L CA 0.186 54.827 54.840 -0.332 0.000 0.808 91 L CB 1.361 43.294 42.059 -0.211 0.000 1.136 91 L HN 0.737 nan 8.230 nan 0.000 0.466 92 S N -0.860 114.750 115.700 -0.149 0.000 3.429 92 S HA 0.081 4.551 4.470 -0.000 0.000 0.237 92 S C 0.183 174.752 174.600 -0.050 0.000 1.037 92 S CA 0.316 58.475 58.200 -0.068 0.000 0.806 92 S CB 0.665 63.853 63.200 -0.020 0.000 0.882 92 S HN 0.955 nan 8.310 nan 0.000 0.556 93 D N 0.110 120.482 120.400 -0.047 0.000 1.729 93 D HA -0.097 4.543 4.640 -0.000 0.000 0.797 93 D C -0.208 176.078 176.300 -0.024 0.000 0.500 93 D CA 0.094 54.075 54.000 -0.032 0.000 1.326 93 D CB -0.871 39.916 40.800 -0.021 0.000 1.139 93 D HN 0.377 nan 8.370 nan 0.000 0.378 94 E N 3.463 123.652 120.200 -0.018 0.000 2.422 94 E HA 0.249 4.599 4.350 -0.000 0.000 0.260 94 E C -2.130 174.463 176.600 -0.012 0.000 1.108 94 E CA -1.147 55.250 56.400 -0.006 0.000 0.943 94 E CB -0.652 29.054 29.700 0.010 0.000 0.961 94 E HN 0.151 nan 8.360 nan 0.000 0.443 95 P HA 0.037 nan 4.420 nan 0.000 0.267 95 P C -0.488 176.821 177.300 0.015 0.000 1.200 95 P CA -0.140 62.963 63.100 0.005 0.000 0.772 95 P CB 0.882 32.589 31.700 0.011 0.000 0.855 96 V N 2.197 122.123 119.914 0.021 0.000 2.808 96 V HA 0.245 4.365 4.120 -0.000 0.000 0.308 96 V C -0.588 175.550 176.094 0.074 0.000 1.099 96 V CA -0.782 61.549 62.300 0.053 0.000 0.920 96 V CB 2.285 34.109 31.823 0.002 0.000 1.014 96 V HN 0.420 nan 8.190 nan 0.000 0.425 97 E N 5.650 125.916 120.200 0.110 0.000 2.373 97 E HA 0.772 5.122 4.350 -0.000 0.000 0.263 97 E C -0.305 176.372 176.600 0.128 0.000 1.073 97 E CA 0.008 56.462 56.400 0.090 0.000 0.894 97 E CB 1.252 30.998 29.700 0.078 0.000 1.008 97 E HN 0.775 nan 8.360 nan 0.000 0.420 98 M N -0.916 118.744 119.600 0.100 0.000 2.624 98 M HA 0.317 4.797 4.480 -0.000 0.000 0.286 98 M C -1.816 174.582 176.300 0.163 0.000 1.095 98 M CA -0.722 54.685 55.300 0.179 0.000 0.865 98 M CB 0.884 33.586 32.600 0.171 0.000 1.762 98 M HN 0.341 nan 8.290 nan 0.000 0.527 99 Y N 2.269 122.633 120.300 0.107 0.000 2.584 99 Y HA 0.491 5.041 4.550 -0.000 0.000 0.351 99 Y C 0.561 176.612 175.900 0.252 0.000 1.030 99 Y CA -0.652 57.539 58.100 0.151 0.000 1.332 99 Y CB 0.586 39.133 38.460 0.146 0.000 1.148 99 Y HN 0.561 nan 8.280 nan 0.000 0.528 100 V N 3.363 123.439 119.914 0.270 0.000 2.617 100 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 100 V C -2.555 173.601 176.094 0.104 0.000 1.048 100 V CA -2.955 59.468 62.300 0.206 0.000 0.964 100 V CB 1.415 33.295 31.823 0.096 0.000 1.004 100 V HN 0.389 nan 8.190 nan 0.000 0.466 101 P HA 0.355 nan 4.420 nan 0.000 0.291 101 P C -0.840 176.468 177.300 0.015 0.000 1.287 101 P CA -0.233 62.738 63.100 -0.216 0.000 0.767 101 P CB 0.280 31.762 31.700 -0.363 0.000 1.290 102 L N -0.883 120.368 121.223 0.047 0.000 2.588 102 L HA 0.363 4.702 4.340 -0.000 0.000 0.263 102 L C -0.310 176.595 176.870 0.058 0.000 0.935 102 L CA -0.504 54.357 54.840 0.034 0.000 0.891 102 L CB 2.116 44.209 42.059 0.055 0.000 1.318 102 L HN 0.196 nan 8.230 nan 0.000 0.409 103 R N 3.055 123.552 120.500 -0.005 0.000 2.246 103 R HA 0.452 4.792 4.340 -0.000 0.000 0.332 103 R C -1.254 175.020 176.300 -0.043 0.000 0.974 103 R CA -0.532 55.560 56.100 -0.013 0.000 0.837 103 R CB 1.317 31.506 30.300 -0.185 0.000 1.145 103 R HN 0.323 nan 8.270 nan 0.000 0.467 104 F N 2.569 122.521 119.950 0.004 0.000 2.413 104 F HA 0.195 4.722 4.527 -0.000 0.000 0.359 104 F C 0.614 176.418 175.800 0.007 0.000 1.122 104 F CA -0.532 57.477 58.000 0.016 0.000 1.160 104 F CB 1.281 40.289 39.000 0.013 0.000 1.146 104 F HN 0.079 nan 8.300 nan 0.000 0.514 105 V N 4.285 124.271 119.914 0.119 0.000 2.555 105 V HA 0.927 5.047 4.120 -0.000 0.000 0.302 105 V C -0.137 176.000 176.094 0.072 0.000 1.038 105 V CA -0.017 62.331 62.300 0.080 0.000 0.887 105 V CB 1.106 32.961 31.823 0.053 0.000 0.991 105 V HN 0.991 nan 8.190 nan 0.000 0.434 106 G N 3.862 112.698 108.800 0.060 0.000 2.712 106 G HA2 0.038 3.998 3.960 -0.000 0.000 0.686 106 G HA3 0.038 3.998 3.960 -0.000 0.000 0.686 106 G C -0.352 174.578 174.900 0.051 0.000 1.181 106 G CA -0.322 44.807 45.100 0.049 0.000 0.762 106 G HN 1.878 nan 8.290 nan 0.000 0.641 107 T N 1.241 115.817 114.554 0.037 0.000 2.733 107 T HA 0.694 5.044 4.350 -0.000 0.000 0.294 107 T C -1.927 172.791 174.700 0.030 0.000 0.956 107 T CA -1.455 60.664 62.100 0.031 0.000 0.987 107 T CB 1.896 70.777 68.868 0.021 0.000 0.920 107 T HN 0.450 nan 8.240 nan 0.000 0.470 108 P HA 0.325 nan 4.420 nan 0.000 0.273 108 P C 0.966 178.279 177.300 0.021 0.000 1.250 108 P CA -0.577 62.541 63.100 0.030 0.000 0.793 108 P CB 0.331 32.052 31.700 0.034 0.000 1.011 109 A N 1.317 124.149 122.820 0.020 0.000 1.940 109 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 109 A C 2.216 179.807 177.584 0.012 0.000 1.176 109 A CA 2.240 54.286 52.037 0.015 0.000 0.631 109 A CB -1.882 17.128 19.000 0.016 0.000 0.814 109 A HN 0.633 nan 8.150 nan 0.000 0.446 110 G N -0.098 108.710 108.800 0.012 0.000 2.701 110 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 110 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 110 G C 1.461 176.364 174.900 0.005 0.000 1.297 110 G CA 1.700 46.805 45.100 0.008 0.000 0.807 110 G HN 0.450 nan 8.290 nan 0.000 0.608 111 V N 1.054 120.971 119.914 0.005 0.000 2.636 111 V HA -0.274 3.846 4.120 -0.000 0.000 0.258 111 V C 2.886 178.982 176.094 0.003 0.000 1.092 111 V CA 2.275 64.576 62.300 0.002 0.000 1.110 111 V CB -0.686 31.138 31.823 0.002 0.000 0.685 111 V HN 0.339 nan 8.190 nan 0.000 0.481 112 R N 0.694 121.198 120.500 0.006 0.000 2.064 112 R HA 0.049 4.389 4.340 -0.000 0.000 0.228 112 R C 1.994 178.296 176.300 0.004 0.000 1.144 112 R CA 1.389 57.492 56.100 0.006 0.000 0.932 112 R CB -0.572 29.733 30.300 0.008 0.000 0.833 112 R HN 0.476 nan 8.270 nan 0.000 0.429 113 A N 1.338 124.161 122.820 0.005 0.000 2.233 113 A HA 0.293 4.613 4.320 -0.000 0.000 0.230 113 A C 0.346 177.932 177.584 0.002 0.000 1.347 113 A CA 0.573 52.612 52.037 0.004 0.000 1.087 113 A CB -1.058 17.945 19.000 0.004 0.000 0.871 113 A HN 0.515 nan 8.150 nan 0.000 0.519 114 G N -1.933 106.868 108.800 0.001 0.000 2.892 114 G HA2 0.442 4.402 3.960 -0.000 0.000 0.686 114 G HA3 0.442 4.402 3.960 -0.000 0.000 0.686 114 G C 0.340 175.239 174.900 -0.001 0.000 1.244 114 G CA -0.220 44.879 45.100 -0.001 0.000 0.947 114 G HN 2.352 nan 8.290 nan 0.000 0.584 115 G N -1.189 107.609 108.800 -0.004 0.000 2.341 115 G HA2 0.640 4.600 3.960 -0.000 0.000 0.293 115 G HA3 0.640 4.600 3.960 -0.000 0.000 0.293 115 G C -1.421 173.473 174.900 -0.010 0.000 1.298 115 G CA 0.343 45.440 45.100 -0.006 0.000 0.868 115 G HN 1.870 nan 8.290 nan 0.000 0.540 116 V N 0.432 120.337 119.914 -0.015 0.000 2.686 116 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 116 V C -0.101 175.972 176.094 -0.035 0.000 1.065 116 V CA -0.674 61.611 62.300 -0.024 0.000 0.894 116 V CB 1.666 33.474 31.823 -0.026 0.000 1.004 116 V HN 1.194 nan 8.190 nan 0.000 0.424 117 L N 5.520 126.716 121.223 -0.045 0.000 2.774 117 L HA 0.180 4.520 4.340 -0.000 0.000 0.284 117 L C 0.247 177.057 176.870 -0.100 0.000 1.149 117 L CA 1.146 55.941 54.840 -0.074 0.000 1.069 117 L CB -0.229 41.780 42.059 -0.082 0.000 1.407 117 L HN 0.629 nan 8.230 nan 0.000 0.460 118 Q N 4.632 124.375 119.800 -0.096 0.000 2.256 118 Q HA 0.249 4.589 4.340 -0.000 0.000 0.254 118 Q C -0.534 175.362 176.000 -0.173 0.000 0.916 118 Q CA -0.067 55.671 55.803 -0.108 0.000 0.932 118 Q CB 1.328 30.025 28.738 -0.068 0.000 1.207 118 Q HN 0.803 nan 8.270 nan 0.000 0.426 119 E N 3.604 123.678 120.200 -0.210 0.000 3.108 119 E HA 0.145 4.495 4.350 -0.000 0.000 0.228 119 E C 0.542 177.039 176.600 -0.172 0.000 1.176 119 E CA -0.428 55.767 56.400 -0.342 0.000 0.881 119 E CB 0.350 29.731 29.700 -0.532 0.000 1.354 119 E HN 0.349 nan 8.360 nan 0.000 0.400 120 I N 0.753 121.283 120.570 -0.067 0.000 2.113 120 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 120 I C 0.554 176.605 176.117 -0.110 0.000 1.064 120 I CA 1.497 62.776 61.300 -0.035 0.000 1.320 120 I CB -1.360 36.693 38.000 0.087 0.000 1.028 120 I HN 0.524 nan 8.210 nan 0.000 0.406 121 H N -0.013 119.111 119.070 0.090 0.000 2.685 121 H HA 0.398 4.954 4.556 -0.000 0.000 0.307 121 H C 0.683 176.138 175.328 0.212 0.000 1.017 121 H CA -0.297 55.844 56.048 0.156 0.000 1.237 121 H CB 0.754 30.626 29.762 0.184 0.000 1.409 121 H HN -0.029 nan 8.280 nan 0.000 0.488 122 R N 1.844 122.478 120.500 0.222 0.000 2.328 122 R HA 0.062 4.402 4.340 -0.000 0.000 0.200 122 R C -0.466 176.000 176.300 0.277 0.000 0.983 122 R CA 0.397 56.631 56.100 0.225 0.000 1.062 122 R CB -0.173 30.195 30.300 0.113 0.000 0.956 122 R HN 0.748 nan 8.270 nan 0.000 0.479 123 D N -0.812 119.793 120.400 0.342 0.000 2.808 123 D HA 0.200 4.840 4.640 -0.000 0.000 0.294 123 D C -0.735 175.772 176.300 0.346 0.000 1.278 123 D CA -0.847 53.343 54.000 0.316 0.000 0.756 123 D CB 0.583 41.620 40.800 0.396 0.000 1.271 123 D HN -0.002 nan 8.370 nan 0.000 0.425 124 I N -2.833 117.873 120.570 0.228 0.000 2.913 124 I HA 0.554 4.724 4.170 -0.000 0.000 0.302 124 I C -1.412 174.638 176.117 -0.112 0.000 1.246 124 I CA -1.398 59.928 61.300 0.042 0.000 1.010 124 I CB 2.269 40.244 38.000 -0.042 0.000 1.259 124 I HN 0.498 nan 8.210 nan 0.000 0.434 125 L N 5.835 126.832 121.223 -0.377 0.000 2.265 125 L HA 0.718 5.058 4.340 -0.000 0.000 0.288 125 L C -0.660 176.083 176.870 -0.211 0.000 1.058 125 L CA -0.608 53.939 54.840 -0.490 0.000 0.809 125 L CB 1.220 42.800 42.059 -0.799 0.000 1.179 125 L HN 0.651 nan 8.230 nan 0.000 0.429 126 V N 1.726 121.574 119.914 -0.110 0.000 2.841 126 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 126 V C -0.581 175.501 176.094 -0.020 0.000 1.090 126 V CA -1.147 61.119 62.300 -0.056 0.000 0.930 126 V CB 1.716 33.518 31.823 -0.035 0.000 1.014 126 V HN 0.721 nan 8.190 nan 0.000 0.425 127 K N 2.081 122.472 120.400 -0.015 0.000 2.339 127 K HA 0.709 5.029 4.320 -0.000 0.000 0.286 127 K C -1.017 175.586 176.600 0.005 0.000 1.050 127 K CA -0.123 56.167 56.287 0.005 0.000 0.956 127 K CB 1.306 33.809 32.500 0.004 0.000 0.990 127 K HN 0.884 nan 8.250 nan 0.000 0.475 128 V N 2.207 122.129 119.914 0.013 0.000 3.167 128 V HA 0.228 4.348 4.120 -0.000 0.000 0.293 128 V C -1.211 174.886 176.094 0.006 0.000 1.379 128 V CA -0.681 61.623 62.300 0.007 0.000 1.019 128 V CB 2.321 34.149 31.823 0.008 0.000 1.115 128 V HN 0.853 nan 8.190 nan 0.000 0.442 129 S N 4.378 120.076 115.700 -0.002 0.000 2.601 129 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 129 S C -1.756 172.838 174.600 -0.010 0.000 1.305 129 S CA -0.948 57.247 58.200 -0.009 0.000 1.022 129 S CB 1.633 64.826 63.200 -0.011 0.000 0.940 129 S HN 0.740 nan 8.310 nan 0.000 0.525 130 P HA -0.073 nan 4.420 nan 0.000 0.218 130 P C 1.011 178.305 177.300 -0.010 0.000 1.146 130 P CA 1.022 64.112 63.100 -0.016 0.000 0.813 130 P CB 0.137 31.817 31.700 -0.033 0.000 0.778 131 R N -0.579 119.913 120.500 -0.014 0.000 2.091 131 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 131 R C 0.870 177.163 176.300 -0.012 0.000 1.136 131 R CA 0.949 57.040 56.100 -0.015 0.000 0.959 131 R CB -1.266 29.023 30.300 -0.018 0.000 0.856 131 R HN 0.264 nan 8.270 nan 0.000 0.437 132 N N 1.640 120.334 118.700 -0.010 0.000 2.663 132 N HA 0.071 4.811 4.740 -0.000 0.000 0.250 132 N C -0.555 174.960 175.510 0.007 0.000 1.129 132 N CA 0.238 53.283 53.050 -0.009 0.000 0.995 132 N CB 0.532 39.010 38.487 -0.015 0.000 1.324 132 N HN 0.208 nan 8.380 nan 0.000 0.512 133 I N 2.162 122.743 120.570 0.018 0.000 2.373 133 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 133 I C -1.967 174.183 176.117 0.055 0.000 1.124 133 I CA -1.657 59.675 61.300 0.053 0.000 1.273 133 I CB -0.154 37.890 38.000 0.072 0.000 1.578 133 I HN -0.077 nan 8.210 nan 0.000 0.572 134 P HA -0.003 nan 4.420 nan 0.000 0.257 134 P C 0.691 178.001 177.300 0.018 0.000 1.269 134 P CA 0.225 63.309 63.100 -0.027 0.000 1.122 134 P CB 0.103 31.773 31.700 -0.050 0.000 1.285 135 E N 1.868 122.104 120.200 0.060 0.000 2.413 135 E HA -0.176 4.174 4.350 -0.000 0.000 0.206 135 E C 0.505 177.371 176.600 0.442 0.000 1.047 135 E CA 1.157 57.709 56.400 0.253 0.000 0.859 135 E CB -0.433 29.410 29.700 0.238 0.000 0.771 135 E HN 0.603 nan 8.360 nan 0.000 0.527 136 F N -3.515 116.444 119.950 0.016 0.000 3.410 136 F HA 0.431 4.958 4.527 -0.000 0.000 0.328 136 F C -1.579 174.197 175.800 -0.039 0.000 1.099 136 F CA -1.437 56.547 58.000 -0.026 0.000 0.841 136 F CB 0.682 39.662 39.000 -0.033 0.000 1.527 136 F HN -0.366 nan 8.300 nan 0.000 0.478 137 I N 0.921 121.574 120.570 0.138 0.000 2.785 137 I HA 0.433 4.603 4.170 -0.000 0.000 0.302 137 I C -0.660 175.511 176.117 0.091 0.000 1.069 137 I CA -0.779 60.518 61.300 -0.004 0.000 1.045 137 I CB 2.079 40.059 38.000 -0.035 0.000 1.236 137 I HN 0.606 nan 8.210 nan 0.000 0.429 138 E N 2.490 122.686 120.200 -0.006 0.000 2.250 138 E HA 0.704 5.054 4.350 -0.000 0.000 0.269 138 E C -1.349 175.180 176.600 -0.118 0.000 1.018 138 E CA -0.765 55.637 56.400 0.003 0.000 0.873 138 E CB 2.155 31.861 29.700 0.010 0.000 1.134 138 E HN 0.248 nan 8.360 nan 0.000 0.403 139 V N 2.326 122.140 119.914 -0.167 0.000 2.524 139 V HA 0.027 4.147 4.120 -0.000 0.000 0.297 139 V C -0.823 175.215 176.094 -0.092 0.000 1.035 139 V CA -0.903 61.257 62.300 -0.234 0.000 0.867 139 V CB 1.524 32.963 31.823 -0.640 0.000 1.004 139 V HN 0.698 nan 8.190 nan 0.000 0.426 140 D N 2.674 123.050 120.400 -0.041 0.000 2.490 140 D HA -0.038 4.602 4.640 -0.000 0.000 0.255 140 D C 0.681 177.000 176.300 0.033 0.000 1.248 140 D CA 0.026 54.027 54.000 0.002 0.000 0.887 140 D CB 0.011 40.812 40.800 0.003 0.000 0.978 140 D HN 0.313 nan 8.370 nan 0.000 0.491 141 V N 0.190 120.141 119.914 0.061 0.000 2.442 141 V HA 0.080 4.200 4.120 -0.000 0.000 0.272 141 V C 0.365 176.509 176.094 0.084 0.000 0.989 141 V CA 0.957 63.325 62.300 0.113 0.000 1.123 141 V CB 0.023 31.989 31.823 0.240 0.000 1.008 141 V HN 0.370 nan 8.190 nan 0.000 0.469 142 S N 3.709 119.445 115.700 0.061 0.000 1.946 142 S HA 0.147 4.617 4.470 -0.000 0.000 0.223 142 S C 1.379 176.001 174.600 0.036 0.000 0.832 142 S CA 0.209 58.436 58.200 0.045 0.000 1.453 142 S CB -0.125 63.097 63.200 0.037 0.000 0.947 142 S HN 0.857 nan 8.310 nan 0.000 0.408 143 G N 1.805 110.627 108.800 0.036 0.000 2.920 143 G HA2 0.247 4.207 3.960 -0.000 0.000 0.208 143 G HA3 0.247 4.207 3.960 -0.000 0.000 0.208 143 G C 0.373 175.293 174.900 0.033 0.000 1.159 143 G CA 0.140 45.259 45.100 0.031 0.000 0.784 143 G HN 0.240 nan 8.290 nan 0.000 0.535 144 L N 0.617 121.863 121.223 0.039 0.000 2.461 144 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 144 L C 0.035 176.921 176.870 0.027 0.000 1.197 144 L CA 0.388 55.251 54.840 0.037 0.000 0.836 144 L CB 1.103 43.190 42.059 0.048 0.000 1.105 144 L HN 0.168 nan 8.230 nan 0.000 0.477 145 E N 1.318 121.531 120.200 0.022 0.000 2.343 145 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 145 E C -0.514 176.093 176.600 0.011 0.000 0.895 145 E CA -0.735 55.675 56.400 0.016 0.000 0.767 145 E CB 1.765 31.474 29.700 0.016 0.000 1.248 145 E HN 0.408 nan 8.360 nan 0.000 0.440 146 I N 2.091 122.665 120.570 0.007 0.000 2.691 146 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 146 I C 0.780 176.900 176.117 0.005 0.000 1.143 146 I CA 0.745 62.047 61.300 0.003 0.000 1.364 146 I CB -0.636 37.364 38.000 0.001 0.000 1.435 146 I HN 0.743 nan 8.210 nan 0.000 0.551 147 G N 4.058 112.861 108.800 0.005 0.000 2.738 147 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.195 147 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.195 147 G C -0.352 174.554 174.900 0.011 0.000 1.001 147 G CA -0.473 44.632 45.100 0.008 0.000 0.759 147 G HN 0.577 nan 8.290 nan 0.000 0.494 148 D N 0.420 120.827 120.400 0.011 0.000 2.299 148 D HA 0.787 5.427 4.640 -0.000 0.000 0.243 148 D C -0.326 175.972 176.300 -0.002 0.000 0.982 148 D CA -0.073 53.936 54.000 0.015 0.000 0.924 148 D CB 1.797 42.612 40.800 0.025 0.000 1.238 148 D HN 0.150 nan 8.370 nan 0.000 0.484 149 S N 0.313 116.002 115.700 -0.018 0.000 2.603 149 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 149 S C -1.109 173.422 174.600 -0.114 0.000 1.168 149 S CA -0.790 57.364 58.200 -0.077 0.000 0.963 149 S CB 0.969 64.082 63.200 -0.145 0.000 1.078 149 S HN 0.477 nan 8.310 nan 0.000 0.477 150 L N 3.865 125.062 121.223 -0.045 0.000 2.290 150 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 150 L C -0.011 176.831 176.870 -0.047 0.000 1.078 150 L CA 0.145 54.993 54.840 0.012 0.000 0.815 150 L CB 0.272 42.378 42.059 0.078 0.000 1.162 150 L HN 0.748 nan 8.230 nan 0.000 0.435 151 H N 3.136 122.236 119.070 0.050 0.000 2.309 151 H HA 0.452 5.008 4.556 -0.000 0.000 0.280 151 H C 0.953 176.294 175.328 0.021 0.000 1.641 151 H CA 0.307 56.379 56.048 0.040 0.000 1.505 151 H CB 0.429 30.205 29.762 0.024 0.000 1.731 151 H HN 0.750 nan 8.280 nan 0.000 0.748 152 A N -0.197 122.721 122.820 0.164 0.000 1.956 152 A HA -0.030 4.290 4.320 -0.000 0.000 0.212 152 A C 1.831 179.433 177.584 0.030 0.000 1.188 152 A CA 0.760 52.825 52.037 0.046 0.000 0.675 152 A CB -0.773 18.225 19.000 -0.002 0.000 0.845 152 A HN 0.588 nan 8.150 nan 0.000 0.455 153 S N 0.248 115.972 115.700 0.041 0.000 2.805 153 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 153 S C -0.392 174.216 174.600 0.013 0.000 0.968 153 S CA 0.817 59.022 58.200 0.008 0.000 0.976 153 S CB -0.381 62.809 63.200 -0.016 0.000 0.787 153 S HN 0.422 nan 8.310 nan 0.000 0.533 154 D N 0.828 121.244 120.400 0.028 0.000 2.740 154 D HA 0.358 4.998 4.640 -0.000 0.000 0.301 154 D C -0.474 175.825 176.300 -0.001 0.000 1.408 154 D CA -0.196 53.818 54.000 0.023 0.000 0.808 154 D CB 0.274 41.107 40.800 0.056 0.000 1.128 154 D HN 0.365 nan 8.370 nan 0.000 0.465 155 L N 0.633 121.845 121.223 -0.017 0.000 2.325 155 L HA 0.335 4.675 4.340 -0.000 0.000 0.279 155 L C 0.816 177.660 176.870 -0.043 0.000 1.054 155 L CA -0.810 54.006 54.840 -0.040 0.000 0.804 155 L CB 1.833 43.863 42.059 -0.048 0.000 1.200 155 L HN -0.256 nan 8.230 nan 0.000 0.436 156 K N 3.830 124.198 120.400 -0.054 0.000 2.083 156 K HA 0.235 4.555 4.320 -0.000 0.000 0.246 156 K C -0.976 175.589 176.600 -0.059 0.000 1.160 156 K CA -0.369 55.887 56.287 -0.052 0.000 1.060 156 K CB -0.231 32.235 32.500 -0.056 0.000 1.417 156 K HN 0.399 nan 8.250 nan 0.000 0.329 157 L N 6.827 128.020 121.223 -0.050 0.000 2.315 157 L HA 0.263 4.603 4.340 -0.000 0.000 0.283 157 L C -1.571 175.267 176.870 -0.053 0.000 1.089 157 L CA -1.639 53.171 54.840 -0.050 0.000 0.833 157 L CB 0.274 42.309 42.059 -0.040 0.000 1.170 157 L HN 0.546 nan 8.230 nan 0.000 0.442 158 P HA 0.156 nan 4.420 nan 0.000 0.271 158 P C -2.565 174.705 177.300 -0.050 0.000 1.233 158 P CA -1.183 61.877 63.100 -0.067 0.000 0.789 158 P CB -0.385 31.265 31.700 -0.083 0.000 0.951 159 P HA 0.083 nan 4.420 nan 0.000 0.265 159 P C 1.057 178.338 177.300 -0.032 0.000 1.193 159 P CA 1.259 64.337 63.100 -0.037 0.000 0.765 159 P CB -0.143 31.535 31.700 -0.036 0.000 0.823 160 G N 1.189 109.974 108.800 -0.026 0.000 2.184 160 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 160 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 160 G C 0.139 175.027 174.900 -0.020 0.000 0.975 160 G CA -0.040 45.047 45.100 -0.021 0.000 0.642 160 G HN 0.614 nan 8.290 nan 0.000 0.536 161 V N 1.783 121.682 119.914 -0.024 0.000 2.481 161 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 161 V C 0.238 176.318 176.094 -0.023 0.000 1.042 161 V CA -0.063 62.224 62.300 -0.023 0.000 0.928 161 V CB 1.539 33.346 31.823 -0.027 0.000 0.986 161 V HN 0.508 nan 8.190 nan 0.000 0.462 162 E N 6.468 126.655 120.200 -0.020 0.000 2.199 162 E HA 0.496 4.846 4.350 -0.000 0.000 0.265 162 E C -0.572 176.012 176.600 -0.028 0.000 0.882 162 E CA -0.855 55.532 56.400 -0.022 0.000 0.759 162 E CB 1.781 31.471 29.700 -0.016 0.000 1.148 162 E HN 0.683 nan 8.360 nan 0.000 0.412 163 L N 0.780 121.982 121.223 -0.035 0.000 2.477 163 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 163 L C 0.711 177.552 176.870 -0.047 0.000 1.157 163 L CA -0.327 54.484 54.840 -0.048 0.000 0.889 163 L CB 0.753 42.781 42.059 -0.051 0.000 1.158 163 L HN 0.764 nan 8.230 nan 0.000 0.473 164 A N 4.635 127.419 122.820 -0.060 0.000 2.021 164 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 164 A C 1.202 178.751 177.584 -0.058 0.000 1.163 164 A CA 0.790 52.795 52.037 -0.053 0.000 0.676 164 A CB -0.347 18.619 19.000 -0.056 0.000 0.818 164 A HN 0.824 nan 8.150 nan 0.000 0.453 165 V N -0.693 119.170 119.914 -0.085 0.000 3.376 165 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 165 V C 0.538 176.605 176.094 -0.046 0.000 1.100 165 V CA -0.513 61.741 62.300 -0.076 0.000 1.126 165 V CB 0.274 32.025 31.823 -0.119 0.000 1.085 165 V HN 0.625 nan 8.190 nan 0.000 0.480 166 S N 2.088 117.772 115.700 -0.027 0.000 2.549 166 S HA 0.220 4.690 4.470 -0.000 0.000 0.286 166 S C -1.435 173.154 174.600 -0.018 0.000 1.314 166 S CA -0.276 57.917 58.200 -0.012 0.000 1.062 166 S CB 0.363 63.567 63.200 0.006 0.000 0.865 166 S HN 0.903 nan 8.310 nan 0.000 0.498 167 P HA 0.137 nan 4.420 nan 0.000 0.252 167 P C 0.198 177.494 177.300 -0.008 0.000 1.265 167 P CA 0.598 63.688 63.100 -0.016 0.000 0.775 167 P CB 0.094 31.783 31.700 -0.018 0.000 1.128 168 E N -0.332 119.873 120.200 0.008 0.000 2.702 168 E HA 0.075 4.425 4.350 -0.000 0.000 0.225 168 E C 0.158 176.817 176.600 0.098 0.000 0.942 168 E CA -0.187 56.229 56.400 0.027 0.000 1.210 168 E CB -0.061 29.638 29.700 -0.002 0.000 1.143 168 E HN 0.033 nan 8.360 nan 0.000 0.544 169 E N 0.755 120.994 120.200 0.066 0.000 2.442 169 E HA 0.063 4.413 4.350 -0.000 0.000 0.262 169 E C -0.320 176.349 176.600 0.115 0.000 1.004 169 E CA 0.198 56.645 56.400 0.079 0.000 0.928 169 E CB 0.565 30.262 29.700 -0.004 0.000 0.937 169 E HN 0.146 nan 8.360 nan 0.000 0.446 170 T N 2.929 117.562 114.554 0.131 0.000 2.907 170 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 170 T C 1.052 175.833 174.700 0.135 0.000 1.017 170 T CA -0.766 61.369 62.100 0.058 0.000 1.118 170 T CB 0.724 69.566 68.868 -0.044 0.000 0.948 170 T HN 0.415 nan 8.240 nan 0.000 0.531 171 I N 0.752 121.396 120.570 0.123 0.000 3.039 171 I HA 0.436 4.606 4.170 -0.000 0.000 0.270 171 I C 1.282 177.580 176.117 0.301 0.000 1.150 171 I CA 0.332 61.776 61.300 0.240 0.000 1.448 171 I CB -0.845 37.274 38.000 0.199 0.000 1.197 171 I HN 0.941 nan 8.210 nan 0.000 0.450 172 A N -0.098 122.833 122.820 0.185 0.000 2.536 172 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 172 A C -1.567 176.026 177.584 0.015 0.000 1.119 172 A CA 0.183 52.264 52.037 0.074 0.000 0.654 172 A CB 1.253 20.282 19.000 0.048 0.000 1.291 172 A HN 0.226 nan 8.150 nan 0.000 0.439 173 A N -1.255 121.550 122.820 -0.025 0.000 2.566 173 A HA 0.671 4.990 4.320 -0.000 0.000 0.290 173 A C -1.816 175.750 177.584 -0.031 0.000 1.071 173 A CA -0.070 51.949 52.037 -0.030 0.000 0.658 173 A CB 0.705 19.680 19.000 -0.043 0.000 1.285 173 A HN 1.794 nan 8.150 nan 0.000 0.427 174 V N 1.663 121.566 119.914 -0.019 0.000 2.325 174 V HA 0.527 4.647 4.120 -0.000 0.000 0.280 174 V C 0.188 176.273 176.094 -0.015 0.000 1.016 174 V CA -0.430 61.860 62.300 -0.017 0.000 0.818 174 V CB 0.671 32.492 31.823 -0.004 0.000 1.019 174 V HN 1.277 nan 8.190 nan 0.000 0.434 175 V N 3.603 123.505 119.914 -0.020 0.000 2.743 175 V HA 0.703 4.823 4.120 -0.000 0.000 0.301 175 V C -2.324 173.763 176.094 -0.013 0.000 1.057 175 V CA -2.554 59.736 62.300 -0.016 0.000 1.006 175 V CB 1.216 33.028 31.823 -0.019 0.000 1.024 175 V HN 0.576 nan 8.190 nan 0.000 0.473 176 P HA 0.189 nan 4.420 nan 0.000 0.271 176 P C -2.134 175.161 177.300 -0.009 0.000 1.238 176 P CA -0.679 62.417 63.100 -0.007 0.000 0.794 176 P CB -0.215 31.483 31.700 -0.004 0.000 0.959 177 P HA 0.026 nan 4.420 nan 0.000 0.251 177 P C -0.778 176.517 177.300 -0.008 0.000 1.289 177 P CA 0.759 63.853 63.100 -0.009 0.000 0.676 177 P CB 0.140 31.837 31.700 -0.006 0.000 1.294 178 E N -1.912 118.284 120.200 -0.007 0.000 3.337 178 E HA 0.410 4.760 4.350 -0.000 0.000 0.344 178 E C -1.588 175.009 176.600 -0.005 0.000 1.073 178 E CA -0.579 55.818 56.400 -0.006 0.000 0.873 178 E CB -0.009 29.687 29.700 -0.007 0.000 1.231 178 E HN 0.219 nan 8.360 nan 0.000 0.474 179 D N 1.347 121.745 120.400 -0.004 0.000 4.243 179 D HA 0.173 4.813 4.640 -0.000 0.000 0.333 179 D C 0.539 176.838 176.300 -0.003 0.000 1.611 179 D CA 0.725 54.722 54.000 -0.003 0.000 0.979 179 D CB 0.803 41.601 40.800 -0.003 0.000 1.457 179 D HN 0.539 nan 8.370 nan 0.000 0.646 180 V N -0.733 119.180 119.914 -0.002 0.000 3.623 180 V HA 0.338 4.458 4.120 -0.000 0.000 0.271 180 V C 0.996 177.089 176.094 -0.001 0.000 1.248 180 V CA 0.838 63.137 62.300 -0.002 0.000 1.156 180 V CB -0.139 31.683 31.823 -0.001 0.000 0.870 180 V HN 0.371 nan 8.190 nan 0.000 0.453 181 E N 1.368 121.567 120.200 -0.001 0.000 2.461 181 E HA 0.053 4.403 4.350 -0.000 0.000 0.196 181 E C 0.640 177.240 176.600 -0.001 0.000 1.129 181 E CA 0.326 56.725 56.400 -0.001 0.000 0.902 181 E CB 0.113 29.812 29.700 -0.000 0.000 0.963 181 E HN 0.721 nan 8.360 nan 0.000 0.503 182 K N -0.505 119.895 120.400 -0.001 0.000 2.603 182 K HA 0.229 4.549 4.320 -0.000 0.000 0.195 182 K C 1.169 177.768 176.600 -0.002 0.000 1.213 182 K CA -0.049 56.237 56.287 -0.001 0.000 1.084 182 K CB 0.945 33.444 32.500 -0.002 0.000 0.981 182 K HN -0.029 nan 8.250 nan 0.000 0.577 183 L N -0.181 121.041 121.223 -0.001 0.000 2.500 183 L HA 0.220 4.560 4.340 -0.000 0.000 0.219 183 L C 2.175 179.045 176.870 -0.001 0.000 1.057 183 L CA 0.631 55.470 54.840 -0.001 0.000 0.854 183 L CB -0.021 42.037 42.059 -0.002 0.000 1.078 183 L HN 0.149 nan 8.230 nan 0.000 0.480 184 A N 0.502 123.321 122.820 -0.001 0.000 1.854 184 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 184 A C 2.081 179.664 177.584 -0.000 0.000 1.192 184 A CA 1.661 53.697 52.037 -0.001 0.000 0.611 184 A CB -0.381 18.619 19.000 -0.000 0.000 0.832 184 A HN 0.316 nan 8.150 nan 0.000 0.442 185 E N 0.591 120.791 120.200 -0.000 0.000 2.110 185 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 185 E C 1.694 178.294 176.600 -0.000 0.000 0.988 185 E CA 1.792 58.192 56.400 -0.000 0.000 0.804 185 E CB -0.335 29.365 29.700 0.000 0.000 0.745 185 E HN 0.694 nan 8.360 nan 0.000 0.458 186 E N -0.510 119.690 120.200 -0.001 0.000 2.418 186 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 186 E C 1.534 178.133 176.600 -0.001 0.000 1.026 186 E CA 0.373 56.772 56.400 -0.001 0.000 0.862 186 E CB 0.070 29.769 29.700 -0.001 0.000 0.799 186 E HN 0.391 nan 8.360 nan 0.000 0.518 187 A N 1.492 124.311 122.820 -0.001 0.000 1.838 187 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 187 A C 2.305 179.889 177.584 -0.001 0.000 1.273 187 A CA 1.245 53.282 52.037 -0.001 0.000 0.602 187 A CB -0.822 18.177 19.000 -0.001 0.000 0.934 187 A HN 0.269 nan 8.150 nan 0.000 0.461 188 A N -0.602 122.218 122.820 -0.000 0.000 1.897 188 A HA 0.296 4.616 4.320 -0.000 0.000 0.215 188 A C 2.487 180.071 177.584 -0.000 0.000 1.181 188 A CA 1.881 53.918 52.037 -0.000 0.000 0.620 188 A CB -1.160 17.840 19.000 -0.000 0.000 0.821 188 A HN 1.191 nan 8.150 nan 0.000 0.443 189 A N 0.033 122.853 122.820 0.000 0.000 1.958 189 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 189 A C 1.236 178.820 177.584 0.000 0.000 1.178 189 A CA 1.694 53.731 52.037 0.000 0.000 0.642 189 A CB -0.400 18.601 19.000 0.000 0.000 0.816 189 A HN 0.675 nan 8.150 nan 0.000 0.453 190 E N 0.000 120.200 120.200 0.000 0.000 2.725 190 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 190 E CA 0.000 56.400 56.400 0.000 0.000 0.976 190 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440