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 1tii_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDYFRADSRT PDEVRRSGGL IPRGQDEAYE RGTPININLY DHARGTXTGN DATA SEQUENCE TRYNDGYVST TTTLRQAHLL GQNMLGGYNE YYIYVVAAAP NLFDVNGVLG DATA SEQUENCE RYSPYPSENE YAALGGIPLS QIIGWYRVSF GAIEGGMHRN RDYRRDLFRG DATA SEQUENCE LSAAPNEDGY RIAGFPDGFP AWEEVPWREF APNSCLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.359 175.510 -0.251 0.000 1.280 1 N CA 0.000 52.950 53.050 -0.166 0.000 0.885 1 N CB 0.000 38.373 38.487 -0.189 0.000 1.341 2 D N 0.217 120.332 120.400 -0.475 0.000 2.575 2 D HA 0.532 5.173 4.640 0.003 0.000 0.236 2 D C -0.888 174.846 176.300 -0.943 0.000 1.075 2 D CA 0.015 53.682 54.000 -0.555 0.000 0.860 2 D CB 1.257 41.736 40.800 -0.535 0.000 1.475 2 D HN 0.267 nan 8.370 nan 0.000 0.474 3 Y N 0.068 120.054 120.300 -0.525 0.000 2.598 3 Y HA 0.662 5.214 4.550 0.003 0.000 0.340 3 Y C -0.532 175.023 175.900 -0.574 0.000 1.038 3 Y CA -0.918 56.987 58.100 -0.324 0.000 1.100 3 Y CB 1.470 39.834 38.460 -0.159 0.000 1.281 3 Y HN 0.182 nan 8.280 nan 0.000 0.488 4 F N 0.516 120.570 119.950 0.174 0.000 2.569 4 F HA 0.624 5.153 4.527 0.003 0.000 0.312 4 F C -0.443 175.467 175.800 0.184 0.000 1.109 4 F CA -1.027 57.070 58.000 0.162 0.000 0.919 4 F CB 2.189 41.254 39.000 0.108 0.000 1.211 4 F HN 0.213 nan 8.300 nan 0.000 0.446 5 R N 1.969 122.692 120.500 0.372 0.000 2.502 5 R HA 0.825 5.167 4.340 0.003 0.000 0.300 5 R C -1.444 175.042 176.300 0.310 0.000 0.984 5 R CA -0.686 55.592 56.100 0.295 0.000 0.882 5 R CB 1.502 31.946 30.300 0.240 0.000 1.180 5 R HN 0.833 nan 8.270 nan 0.000 0.444 6 A N 3.774 126.723 122.820 0.216 0.000 2.362 6 A HA 0.307 4.629 4.320 0.003 0.000 0.276 6 A C -0.774 176.866 177.584 0.094 0.000 1.153 6 A CA -0.168 51.983 52.037 0.190 0.000 0.813 6 A CB 0.594 19.634 19.000 0.066 0.000 1.081 6 A HN 0.796 nan 8.150 nan 0.000 0.507 7 D N 1.346 121.853 120.400 0.179 0.000 2.732 7 D HA 0.298 4.940 4.640 0.003 0.000 0.229 7 D C 0.790 177.119 176.300 0.049 0.000 1.152 7 D CA 0.175 54.218 54.000 0.071 0.000 0.854 7 D CB 2.193 43.112 40.800 0.199 0.000 1.590 7 D HN 0.411 nan 8.370 nan 0.000 0.468 8 S N 1.883 117.476 115.700 -0.178 0.000 2.603 8 S HA 0.130 4.602 4.470 0.003 0.000 0.220 8 S C 0.863 175.404 174.600 -0.098 0.000 0.967 8 S CA -0.118 57.895 58.200 -0.311 0.000 0.920 8 S CB 0.171 62.871 63.200 -0.833 0.000 0.773 8 S HN 0.290 nan 8.310 nan 0.000 0.529 9 R N 2.912 123.401 120.500 -0.019 0.000 2.308 9 R HA 0.333 4.675 4.340 0.003 0.000 0.305 9 R C 0.348 176.627 176.300 -0.035 0.000 1.053 9 R CA 0.000 56.085 56.100 -0.025 0.000 0.957 9 R CB 0.790 31.048 30.300 -0.071 0.000 1.022 9 R HN 0.442 nan 8.270 nan 0.000 0.461 10 T N 0.252 114.724 114.554 -0.135 0.000 2.898 10 T HA 0.132 4.484 4.350 0.003 0.000 0.301 10 T C -1.760 172.639 174.700 -0.502 0.000 1.049 10 T CA -1.674 60.182 62.100 -0.407 0.000 1.095 10 T CB 1.189 69.922 68.868 -0.224 0.000 0.976 10 T HN 0.273 nan 8.240 nan 0.000 0.539 11 P HA -0.089 nan 4.420 nan 0.000 0.218 11 P C 0.910 177.942 177.300 -0.445 0.000 1.146 11 P CA 0.962 63.547 63.100 -0.858 0.000 0.813 11 P CB 0.050 30.999 31.700 -1.252 0.000 0.778 12 D N -1.004 119.211 120.400 -0.309 0.000 2.149 12 D HA -0.106 4.536 4.640 0.003 0.000 0.201 12 D C 1.884 178.100 176.300 -0.139 0.000 0.972 12 D CA 0.960 54.860 54.000 -0.166 0.000 0.835 12 D CB -0.330 40.403 40.800 -0.112 0.000 0.966 12 D HN 0.301 nan 8.370 nan 0.000 0.476 13 E N 0.139 120.246 120.200 -0.155 0.000 2.047 13 E HA -0.098 4.254 4.350 0.003 0.000 0.191 13 E C 2.266 178.788 176.600 -0.131 0.000 0.987 13 E CA 0.558 56.891 56.400 -0.113 0.000 0.799 13 E CB 0.107 29.749 29.700 -0.097 0.000 0.752 13 E HN 0.058 nan 8.360 nan 0.000 0.449 14 V N 1.446 121.235 119.914 -0.207 0.000 2.287 14 V HA -0.289 3.833 4.120 0.003 0.000 0.248 14 V C 2.318 178.321 176.094 -0.152 0.000 1.053 14 V CA 1.823 63.982 62.300 -0.236 0.000 1.027 14 V CB -0.489 31.080 31.823 -0.423 0.000 0.646 14 V HN 0.212 nan 8.190 nan 0.000 0.447 15 R N -0.417 120.003 120.500 -0.133 0.000 2.091 15 R HA -0.139 4.203 4.340 0.003 0.000 0.238 15 R C 2.537 178.813 176.300 -0.039 0.000 1.136 15 R CA 1.544 57.608 56.100 -0.061 0.000 0.959 15 R CB -0.332 29.945 30.300 -0.038 0.000 0.856 15 R HN 0.496 nan 8.270 nan 0.000 0.437 16 R N -0.350 120.122 120.500 -0.047 0.000 2.115 16 R HA -0.002 4.340 4.340 0.003 0.000 0.230 16 R C 2.137 178.428 176.300 -0.015 0.000 1.111 16 R CA 1.248 57.333 56.100 -0.025 0.000 0.976 16 R CB -0.064 30.220 30.300 -0.027 0.000 0.870 16 R HN 0.086 nan 8.270 nan 0.000 0.445 17 S N -0.790 114.894 115.700 -0.027 0.000 2.489 17 S HA 0.061 4.532 4.470 0.003 0.000 0.228 17 S C 1.271 175.883 174.600 0.019 0.000 0.995 17 S CA 0.808 59.005 58.200 -0.005 0.000 0.934 17 S CB 0.625 63.815 63.200 -0.017 0.000 0.771 17 S HN 0.678 nan 8.310 nan 0.000 0.522 18 G N 0.565 109.364 108.800 -0.001 0.000 2.159 18 G HA2 0.025 3.987 3.960 0.003 0.000 0.256 18 G HA3 0.025 3.987 3.960 0.003 0.000 0.256 18 G C 0.388 175.261 174.900 -0.045 0.000 0.977 18 G CA -0.120 44.989 45.100 0.015 0.000 0.652 18 G HN 1.145 nan 8.290 nan 0.000 0.531 19 G N -1.596 107.154 108.800 -0.083 0.000 2.350 19 G HA2 0.448 4.410 3.960 0.003 0.000 0.276 19 G HA3 0.448 4.410 3.960 0.003 0.000 0.276 19 G C -1.070 173.736 174.900 -0.156 0.000 1.313 19 G CA -0.459 44.542 45.100 -0.164 0.000 0.903 19 G HN 0.954 nan 8.290 nan 0.000 0.490 20 L N 1.793 122.910 121.223 -0.177 0.000 2.270 20 L HA 0.508 4.850 4.340 0.003 0.000 0.286 20 L C 0.763 177.636 176.870 0.005 0.000 1.059 20 L CA -0.612 54.147 54.840 -0.135 0.000 0.839 20 L CB 0.517 42.461 42.059 -0.192 0.000 1.221 20 L HN 0.581 nan 8.230 nan 0.000 0.431 21 I N 1.086 121.690 120.570 0.058 0.000 2.664 21 I HA 0.641 4.812 4.170 0.003 0.000 0.308 21 I C -2.393 173.796 176.117 0.121 0.000 0.984 21 I CA -2.568 58.793 61.300 0.103 0.000 1.213 21 I CB 1.066 39.118 38.000 0.087 0.000 1.379 21 I HN 0.235 nan 8.210 nan 0.000 0.501 22 P HA 0.144 nan 4.420 nan 0.000 0.272 22 P C 0.161 177.337 177.300 -0.206 0.000 1.240 22 P CA -0.405 62.673 63.100 -0.037 0.000 0.791 22 P CB 0.557 32.209 31.700 -0.081 0.000 0.978 23 R N 1.274 121.387 120.500 -0.645 0.000 2.159 23 R HA -0.091 4.251 4.340 0.003 0.000 0.237 23 R C 1.641 177.766 176.300 -0.292 0.000 1.131 23 R CA 1.892 57.556 56.100 -0.728 0.000 0.982 23 R CB -0.977 28.624 30.300 -1.165 0.000 0.868 23 R HN 0.679 nan 8.270 nan 0.000 0.453 24 G N -0.298 108.376 108.800 -0.209 0.000 3.141 24 G HA2 -0.059 3.902 3.960 0.003 0.000 0.218 24 G HA3 -0.059 3.902 3.960 0.003 0.000 0.218 24 G C -0.149 174.698 174.900 -0.088 0.000 1.170 24 G CA -0.338 44.688 45.100 -0.122 0.000 0.769 24 G HN 0.337 nan 8.290 nan 0.000 0.546 25 Q N 0.370 120.120 119.800 -0.083 0.000 2.322 25 Q HA 0.270 4.612 4.340 0.003 0.000 0.265 25 Q C -0.348 175.630 176.000 -0.037 0.000 0.985 25 Q CA -0.613 55.155 55.803 -0.058 0.000 0.849 25 Q CB 1.348 30.051 28.738 -0.058 0.000 1.274 25 Q HN 0.040 nan 8.270 nan 0.000 0.449 26 D N 2.794 123.176 120.400 -0.031 0.000 2.366 26 D HA 0.044 4.686 4.640 0.003 0.000 0.205 26 D C -0.427 175.866 176.300 -0.011 0.000 1.022 26 D CA 0.619 54.608 54.000 -0.018 0.000 0.868 26 D CB 0.725 41.515 40.800 -0.017 0.000 0.953 26 D HN 0.583 nan 8.370 nan 0.000 0.514 27 E N 0.473 120.663 120.200 -0.017 0.000 2.239 27 E HA 0.566 4.918 4.350 0.003 0.000 0.261 27 E C -0.184 176.416 176.600 0.001 0.000 1.016 27 E CA -0.835 55.558 56.400 -0.011 0.000 0.882 27 E CB 1.584 31.271 29.700 -0.021 0.000 1.190 27 E HN -0.064 nan 8.360 nan 0.000 0.415 28 A N 0.821 123.649 122.820 0.014 0.000 2.536 28 A HA -0.136 4.186 4.320 0.003 0.000 0.234 28 A C 0.600 178.223 177.584 0.065 0.000 1.076 28 A CA 0.301 52.365 52.037 0.045 0.000 0.769 28 A CB -0.126 18.901 19.000 0.046 0.000 1.020 28 A HN 0.861 nan 8.150 nan 0.000 0.508 29 Y N 0.314 120.602 120.300 -0.020 0.000 2.002 29 Y HA -0.272 4.280 4.550 0.003 0.000 0.268 29 Y C 2.125 178.017 175.900 -0.014 0.000 1.177 29 Y CA 2.795 60.883 58.100 -0.019 0.000 1.111 29 Y CB -0.015 38.436 38.460 -0.015 0.000 0.952 29 Y HN 0.736 nan 8.280 nan 0.000 0.491 30 E N -0.007 120.249 120.200 0.094 0.000 2.333 30 E HA -0.149 4.203 4.350 0.003 0.000 0.198 30 E C 2.103 178.663 176.600 -0.067 0.000 1.007 30 E CA 0.725 57.114 56.400 -0.019 0.000 0.845 30 E CB -0.030 29.732 29.700 0.104 0.000 0.766 30 E HN 0.507 nan 8.360 nan 0.000 0.507 31 R N -0.328 120.144 120.500 -0.047 0.000 2.064 31 R HA 0.117 4.459 4.340 0.003 0.000 0.221 31 R C 1.518 177.776 176.300 -0.070 0.000 1.136 31 R CA 0.922 56.995 56.100 -0.045 0.000 0.980 31 R CB -0.758 29.530 30.300 -0.019 0.000 0.876 31 R HN 0.063 nan 8.270 nan 0.000 0.437 32 G N -0.011 108.740 108.800 -0.081 0.000 2.671 32 G HA2 0.465 4.427 3.960 0.003 0.000 0.275 32 G HA3 0.465 4.427 3.960 0.003 0.000 0.275 32 G C -0.741 174.082 174.900 -0.128 0.000 1.368 32 G CA 0.010 45.058 45.100 -0.086 0.000 1.044 32 G HN 0.262 nan 8.290 nan 0.000 0.543 33 T N -2.382 112.107 114.554 -0.109 0.000 2.868 33 T HA 0.651 5.002 4.350 0.003 0.000 0.306 33 T C -3.229 171.410 174.700 -0.102 0.000 1.224 33 T CA -1.414 60.611 62.100 -0.125 0.000 1.012 33 T CB 1.910 70.711 68.868 -0.112 0.000 1.221 33 T HN 0.298 nan 8.240 nan 0.000 0.499 34 P HA 0.286 nan 4.420 nan 0.000 0.271 34 P C 1.385 178.637 177.300 -0.079 0.000 1.218 34 P CA -0.762 62.279 63.100 -0.098 0.000 0.780 34 P CB 0.369 31.998 31.700 -0.120 0.000 0.901 35 I N -0.838 119.694 120.570 -0.064 0.000 2.546 35 I HA 0.020 4.192 4.170 0.003 0.000 0.255 35 I C 0.416 176.509 176.117 -0.041 0.000 1.163 35 I CA 1.275 62.545 61.300 -0.049 0.000 1.457 35 I CB -0.154 37.821 38.000 -0.040 0.000 1.092 35 I HN 0.249 nan 8.210 nan 0.000 0.434 36 N N 1.426 120.101 118.700 -0.040 0.000 2.369 36 N HA 0.417 5.159 4.740 0.003 0.000 0.287 36 N C -1.655 173.843 175.510 -0.021 0.000 1.067 36 N CA -0.551 52.485 53.050 -0.024 0.000 0.888 36 N CB 2.739 41.221 38.487 -0.008 0.000 1.616 36 N HN 0.077 nan 8.380 nan 0.000 0.482 37 I N 2.633 123.193 120.570 -0.016 0.000 2.389 37 I HA 0.358 4.530 4.170 0.003 0.000 0.288 37 I C -0.445 175.728 176.117 0.093 0.000 0.999 37 I CA -0.751 60.548 61.300 -0.002 0.000 1.129 37 I CB 1.689 39.624 38.000 -0.108 0.000 1.288 37 I HN 0.438 nan 8.210 nan 0.000 0.444 38 N N 6.074 124.893 118.700 0.199 0.000 2.655 38 N HA 0.092 4.834 4.740 0.003 0.000 0.277 38 N C 0.020 175.592 175.510 0.102 0.000 1.177 38 N CA -0.421 52.715 53.050 0.143 0.000 0.882 38 N CB 1.934 40.468 38.487 0.079 0.000 1.481 38 N HN 0.526 nan 8.380 nan 0.000 0.547 39 L N 5.166 126.354 121.223 -0.058 0.000 2.042 39 L HA -0.073 4.269 4.340 0.003 0.000 0.210 39 L C 1.745 178.469 176.870 -0.244 0.000 1.076 39 L CA 1.949 56.513 54.840 -0.461 0.000 0.749 39 L CB -1.005 40.702 42.059 -0.587 0.000 0.893 39 L HN 0.709 nan 8.230 nan 0.000 0.432 40 Y N 0.576 120.660 120.300 -0.361 0.000 2.145 40 Y HA -0.245 4.307 4.550 0.003 0.000 0.286 40 Y C 2.323 178.103 175.900 -0.200 0.000 1.145 40 Y CA 2.077 59.955 58.100 -0.371 0.000 1.148 40 Y CB -0.467 37.666 38.460 -0.546 0.000 0.981 40 Y HN 0.332 nan 8.280 nan 0.000 0.507 41 D N -1.369 118.925 120.400 -0.176 0.000 2.144 41 D HA -0.206 4.435 4.640 0.003 0.000 0.199 41 D C 2.040 178.256 176.300 -0.140 0.000 0.984 41 D CA 1.886 55.781 54.000 -0.176 0.000 0.834 41 D CB -0.632 40.149 40.800 -0.031 0.000 0.955 41 D HN 0.573 nan 8.370 nan 0.000 0.465 42 H N 0.782 119.768 119.070 -0.141 0.000 2.321 42 H HA 0.011 4.569 4.556 0.003 0.000 0.300 42 H C 1.792 177.058 175.328 -0.103 0.000 1.087 42 H CA 2.188 58.182 56.048 -0.089 0.000 1.319 42 H CB -0.202 29.518 29.762 -0.071 0.000 1.379 42 H HN 0.038 nan 8.280 nan 0.000 0.501 43 A N 0.612 123.220 122.820 -0.354 0.000 2.070 43 A HA -0.088 4.234 4.320 0.003 0.000 0.220 43 A C 2.297 179.796 177.584 -0.142 0.000 1.159 43 A CA 1.367 53.229 52.037 -0.290 0.000 0.656 43 A CB -0.299 18.615 19.000 -0.144 0.000 0.800 43 A HN 0.538 nan 8.150 nan 0.000 0.453 44 R N -0.553 119.813 120.500 -0.223 0.000 2.223 44 R HA 0.081 4.423 4.340 0.003 0.000 0.198 44 R C 1.154 177.433 176.300 -0.035 0.000 0.984 44 R CA 0.303 56.338 56.100 -0.109 0.000 1.018 44 R CB -0.119 30.007 30.300 -0.290 0.000 0.945 44 R HN 0.418 nan 8.270 nan 0.000 0.479 45 G N 2.096 110.828 108.800 -0.114 0.000 2.313 45 G HA2 0.052 4.013 3.960 0.003 0.000 0.250 45 G HA3 0.052 4.013 3.960 0.003 0.000 0.250 45 G C 0.383 175.247 174.900 -0.060 0.000 1.281 45 G CA -0.141 44.916 45.100 -0.072 0.000 0.917 45 G HN 0.176 nan 8.290 nan 0.000 0.501 49 G N 2.632 111.498 108.800 0.110 0.000 2.176 49 G HA2 -0.216 3.746 3.960 0.003 0.000 0.253 49 G HA3 -0.216 3.746 3.960 0.003 0.000 0.253 49 G C -0.019 174.941 174.900 0.100 0.000 0.979 49 G CA 0.328 45.556 45.100 0.213 0.000 0.641 49 G HN 0.849 nan 8.290 nan 0.000 0.530 50 N N -1.185 117.488 118.700 -0.045 0.000 3.261 50 N HA 0.534 5.276 4.740 0.003 0.000 0.248 50 N C -0.107 175.275 175.510 -0.214 0.000 1.498 50 N CA 0.344 53.241 53.050 -0.255 0.000 0.884 50 N CB 0.655 38.791 38.487 -0.584 0.000 1.428 50 N HN 0.444 nan 8.380 nan 0.000 0.517 51 T N -0.853 113.548 114.554 -0.254 0.000 2.913 51 T HA 0.476 4.828 4.350 0.003 0.000 0.287 51 T C 0.433 175.089 174.700 -0.073 0.000 1.008 51 T CA -0.578 61.434 62.100 -0.146 0.000 1.067 51 T CB 0.619 69.421 68.868 -0.109 0.000 0.996 51 T HN 0.400 nan 8.240 nan 0.000 0.513 52 R N 2.066 122.567 120.500 0.000 0.000 2.695 52 R HA -0.072 4.270 4.340 0.003 0.000 0.304 52 R C -0.338 176.211 176.300 0.414 0.000 0.836 52 R CA 0.631 56.801 56.100 0.118 0.000 1.135 52 R CB -0.342 29.910 30.300 -0.081 0.000 0.882 52 R HN 0.877 nan 8.270 nan 0.000 0.413 53 Y N -0.005 120.421 120.300 0.210 0.000 2.979 53 Y HA 0.362 4.914 4.550 0.003 0.000 0.251 53 Y C -0.963 175.058 175.900 0.201 0.000 1.092 53 Y CA -1.499 56.739 58.100 0.230 0.000 1.206 53 Y CB -0.794 37.731 38.460 0.109 0.000 1.254 53 Y HN 0.264 nan 8.280 nan 0.000 0.625 54 N N 1.735 120.613 118.700 0.297 0.000 2.476 54 N HA 0.242 4.984 4.740 0.003 0.000 0.275 54 N C -0.175 175.468 175.510 0.222 0.000 1.190 54 N CA 0.698 53.805 53.050 0.094 0.000 0.977 54 N CB 0.648 39.178 38.487 0.071 0.000 1.200 54 N HN 0.378 nan 8.380 nan 0.000 0.515 55 D N 0.981 121.430 120.400 0.081 0.000 2.699 55 D HA -0.156 4.486 4.640 0.003 0.000 0.239 55 D C 0.571 176.938 176.300 0.110 0.000 1.136 55 D CA 1.105 55.167 54.000 0.103 0.000 0.668 55 D CB -1.327 39.567 40.800 0.157 0.000 1.060 55 D HN 0.918 nan 8.370 nan 0.000 0.429 56 G N -0.929 107.861 108.800 -0.017 0.000 2.168 56 G HA2 -0.360 3.602 3.960 0.003 0.000 0.263 56 G HA3 -0.360 3.602 3.960 0.003 0.000 0.263 56 G C -0.034 174.691 174.900 -0.292 0.000 0.977 56 G CA 0.919 45.933 45.100 -0.145 0.000 0.659 56 G HN 0.509 nan 8.290 nan 0.000 0.533 57 Y N -1.693 118.439 120.300 -0.281 0.000 2.536 57 Y HA 0.642 5.193 4.550 0.002 0.000 0.347 57 Y C 0.059 175.776 175.900 -0.305 0.000 1.000 57 Y CA -1.105 56.743 58.100 -0.419 0.000 1.051 57 Y CB 2.435 40.361 38.460 -0.889 0.000 1.259 57 Y HN 0.081 nan 8.280 nan 0.000 0.468 58 V N 1.831 121.778 119.914 0.054 0.000 2.407 58 V HA 0.289 4.411 4.120 0.003 0.000 0.291 58 V C -0.175 176.045 176.094 0.209 0.000 1.018 58 V CA -0.845 61.561 62.300 0.178 0.000 0.842 58 V CB 1.621 33.531 31.823 0.145 0.000 0.996 58 V HN 0.814 nan 8.190 nan 0.000 0.426 59 S N 4.334 120.212 115.700 0.297 0.000 2.549 59 S HA 0.483 4.955 4.470 0.003 0.000 0.283 59 S C 0.176 174.902 174.600 0.210 0.000 1.320 59 S CA 0.346 58.714 58.200 0.279 0.000 1.058 59 S CB 0.458 63.804 63.200 0.245 0.000 0.882 59 S HN 1.108 nan 8.310 nan 0.000 0.498 60 T N 1.229 115.922 114.554 0.232 0.000 2.864 60 T HA 0.679 5.031 4.350 0.003 0.000 0.299 60 T C -0.324 174.564 174.700 0.314 0.000 1.166 60 T CA -0.702 61.551 62.100 0.255 0.000 1.007 60 T CB 1.698 70.709 68.868 0.237 0.000 1.219 60 T HN 0.584 nan 8.240 nan 0.000 0.506 61 T N -0.833 113.932 114.554 0.351 0.000 2.831 61 T HA 0.584 4.936 4.350 0.003 0.000 0.287 61 T C 1.327 176.270 174.700 0.405 0.000 1.070 61 T CA 0.205 62.516 62.100 0.351 0.000 1.010 61 T CB 1.352 70.360 68.868 0.234 0.000 1.264 61 T HN 1.031 nan 8.240 nan 0.000 0.532 62 T N -0.841 113.892 114.554 0.299 0.000 3.081 62 T HA 0.261 4.613 4.350 0.003 0.000 0.255 62 T C 0.813 175.608 174.700 0.159 0.000 1.113 62 T CA 0.725 62.933 62.100 0.180 0.000 1.082 62 T CB -0.490 68.447 68.868 0.115 0.000 0.939 62 T HN 0.834 nan 8.240 nan 0.000 0.506 63 T N -1.319 113.250 114.554 0.026 0.000 2.864 63 T HA 0.615 4.967 4.350 0.003 0.000 0.299 63 T C 0.492 174.691 174.700 -0.835 0.000 1.166 63 T CA -0.891 60.975 62.100 -0.390 0.000 1.007 63 T CB 1.700 70.436 68.868 -0.220 0.000 1.219 63 T HN -0.066 nan 8.240 nan 0.000 0.506 64 L N 0.945 121.427 121.223 -1.235 0.000 2.072 64 L HA 0.256 4.597 4.340 0.003 0.000 0.205 64 L C 2.794 179.439 176.870 -0.375 0.000 1.079 64 L CA 1.644 55.923 54.840 -0.934 0.000 0.752 64 L CB -0.874 40.708 42.059 -0.796 0.000 0.906 64 L HN 0.859 nan 8.230 nan 0.000 0.436 65 R N -0.758 119.573 120.500 -0.281 0.000 2.096 65 R HA -0.264 4.078 4.340 0.003 0.000 0.240 65 R C 2.420 178.684 176.300 -0.060 0.000 1.139 65 R CA 2.264 58.296 56.100 -0.113 0.000 0.952 65 R CB -0.369 29.867 30.300 -0.108 0.000 0.854 65 R HN 0.604 nan 8.270 nan 0.000 0.436 66 Q N -0.544 119.207 119.800 -0.081 0.000 2.123 66 Q HA -0.078 4.264 4.340 0.003 0.000 0.199 66 Q C 1.941 177.953 176.000 0.020 0.000 0.966 66 Q CA 1.460 57.251 55.803 -0.021 0.000 0.845 66 Q CB -0.075 28.665 28.738 0.004 0.000 0.907 66 Q HN 0.490 nan 8.270 nan 0.000 0.439 67 A N -0.090 122.746 122.820 0.027 0.000 1.933 67 A HA -0.253 4.069 4.320 0.003 0.000 0.218 67 A C 1.847 179.519 177.584 0.147 0.000 1.175 67 A CA 1.727 53.829 52.037 0.108 0.000 0.628 67 A CB -0.969 18.133 19.000 0.171 0.000 0.814 67 A HN 0.672 nan 8.150 nan 0.000 0.444 68 H N -0.454 118.611 119.070 -0.007 0.000 2.326 68 H HA -0.036 4.521 4.556 0.003 0.000 0.301 68 H C 1.970 177.317 175.328 0.032 0.000 1.081 68 H CA 1.320 57.386 56.048 0.031 0.000 1.334 68 H CB -0.065 29.668 29.762 -0.048 0.000 1.385 68 H HN 0.418 nan 8.280 nan 0.000 0.504 69 L N 0.535 121.735 121.223 -0.039 0.000 2.012 69 L HA -0.239 4.103 4.340 0.003 0.000 0.210 69 L C 2.721 179.557 176.870 -0.056 0.000 1.073 69 L CA 0.973 55.748 54.840 -0.107 0.000 0.748 69 L CB -0.431 41.584 42.059 -0.073 0.000 0.891 69 L HN 0.347 nan 8.230 nan 0.000 0.431 70 L N -0.467 120.743 121.223 -0.021 0.000 2.131 70 L HA -0.151 4.190 4.340 0.003 0.000 0.210 70 L C 2.657 179.473 176.870 -0.091 0.000 1.092 70 L CA 1.243 56.057 54.840 -0.044 0.000 0.759 70 L CB -1.117 40.931 42.059 -0.019 0.000 0.903 70 L HN 0.345 nan 8.230 nan 0.000 0.435 71 G N -0.942 107.818 108.800 -0.067 0.000 2.433 71 G HA2 -0.244 3.718 3.960 0.003 0.000 0.216 71 G HA3 -0.244 3.718 3.960 0.003 0.000 0.216 71 G C 1.452 176.210 174.900 -0.236 0.000 1.186 71 G CA 0.188 45.117 45.100 -0.285 0.000 0.779 71 G HN 0.251 nan 8.290 nan 0.000 0.543 72 Q N 0.310 120.103 119.800 -0.012 0.000 2.291 72 Q HA -0.065 4.277 4.340 0.003 0.000 0.206 72 Q C 2.235 178.209 176.000 -0.044 0.000 0.976 72 Q CA 0.907 56.711 55.803 0.002 0.000 0.875 72 Q CB -0.325 28.383 28.738 -0.050 0.000 0.927 72 Q HN 0.494 nan 8.270 nan 0.000 0.450 73 N N -0.044 118.613 118.700 -0.072 0.000 2.258 73 N HA 0.022 4.764 4.740 0.003 0.000 0.183 73 N C 1.468 176.934 175.510 -0.073 0.000 1.029 73 N CA 0.993 54.004 53.050 -0.065 0.000 0.857 73 N CB 0.096 38.544 38.487 -0.065 0.000 1.008 73 N HN 0.175 nan 8.380 nan 0.000 0.433 74 M N -0.467 119.069 119.600 -0.106 0.000 2.501 74 M HA 0.213 4.695 4.480 0.003 0.000 0.261 74 M C 1.042 177.291 176.300 -0.085 0.000 1.129 74 M CA 0.458 55.700 55.300 -0.098 0.000 1.126 74 M CB 0.576 33.103 32.600 -0.120 0.000 1.359 74 M HN -0.021 nan 8.290 nan 0.000 0.471 75 L N -0.270 120.856 121.223 -0.162 0.000 2.728 75 L HA 0.330 4.672 4.340 0.003 0.000 0.238 75 L C 1.012 177.891 176.870 0.016 0.000 1.143 75 L CA -0.671 54.095 54.840 -0.123 0.000 0.937 75 L CB -0.062 41.643 42.059 -0.590 0.000 1.225 75 L HN 0.149 nan 8.230 nan 0.000 0.507 76 G N -0.564 108.232 108.800 -0.007 0.000 2.432 76 G HA2 0.353 4.315 3.960 0.003 0.000 0.239 76 G HA3 0.353 4.315 3.960 0.003 0.000 0.239 76 G C 1.021 175.940 174.900 0.031 0.000 1.291 76 G CA 0.658 45.780 45.100 0.037 0.000 0.863 76 G HN 0.372 nan 8.290 nan 0.000 0.560 77 G N 0.297 109.105 108.800 0.013 0.000 2.238 77 G HA2 -0.231 3.730 3.960 0.003 0.000 0.217 77 G HA3 -0.231 3.730 3.960 0.003 0.000 0.217 77 G C 0.138 174.957 174.900 -0.136 0.000 0.996 77 G CA 0.095 45.155 45.100 -0.066 0.000 0.632 77 G HN 0.713 nan 8.290 nan 0.000 0.503 78 Y N 1.799 122.068 120.300 -0.052 0.000 2.323 78 Y HA 0.471 5.022 4.550 0.003 0.000 0.331 78 Y C 1.544 177.350 175.900 -0.155 0.000 1.092 78 Y CA -0.409 57.660 58.100 -0.053 0.000 1.150 78 Y CB 1.078 39.549 38.460 0.019 0.000 1.200 78 Y HN 0.044 nan 8.280 nan 0.000 0.472 79 N N 1.796 120.435 118.700 -0.103 0.000 2.396 79 N HA -0.104 4.638 4.740 0.003 0.000 0.180 79 N C -0.093 175.151 175.510 -0.444 0.000 1.028 79 N CA 0.891 53.620 53.050 -0.536 0.000 0.893 79 N CB 0.538 38.760 38.487 -0.442 0.000 0.967 79 N HN 0.703 nan 8.380 nan 0.000 0.440 80 E N -0.627 119.498 120.200 -0.126 0.000 2.363 80 E HA 0.262 4.614 4.350 0.003 0.000 0.281 80 E C -1.718 174.828 176.600 -0.091 0.000 0.953 80 E CA -0.659 55.626 56.400 -0.192 0.000 0.778 80 E CB 1.325 30.922 29.700 -0.172 0.000 1.220 80 E HN 0.066 nan 8.360 nan 0.000 0.431 81 Y N 0.699 120.805 120.300 -0.323 0.000 2.705 81 Y HA 0.665 5.217 4.550 0.004 0.000 0.332 81 Y C -2.030 173.585 175.900 -0.475 0.000 1.221 81 Y CA -1.064 56.864 58.100 -0.286 0.000 1.059 81 Y CB 0.895 39.215 38.460 -0.235 0.000 1.298 81 Y HN 0.381 nan 8.280 nan 0.000 0.459 82 Y N 0.838 121.159 120.300 0.036 0.000 2.536 82 Y HA 0.697 5.249 4.550 0.003 0.000 0.347 82 Y C -0.694 175.181 175.900 -0.042 0.000 1.000 82 Y CA -1.493 56.508 58.100 -0.166 0.000 1.051 82 Y CB 2.267 40.413 38.460 -0.522 0.000 1.259 82 Y HN 0.535 nan 8.280 nan 0.000 0.468 83 I N 3.260 123.890 120.570 0.101 0.000 2.359 83 I HA 0.246 4.417 4.170 0.003 0.000 0.284 83 I C -1.239 175.008 176.117 0.216 0.000 1.018 83 I CA -0.702 60.735 61.300 0.228 0.000 1.173 83 I CB 0.519 38.671 38.000 0.253 0.000 1.326 83 I HN 0.496 nan 8.210 nan 0.000 0.462 84 Y N 5.300 125.808 120.300 0.346 0.000 2.335 84 Y HA 0.296 4.848 4.550 0.003 0.000 0.331 84 Y C 0.378 176.388 175.900 0.183 0.000 1.094 84 Y CA -0.512 57.765 58.100 0.294 0.000 1.253 84 Y CB 1.015 39.587 38.460 0.187 0.000 1.203 84 Y HN 0.191 nan 8.280 nan 0.000 0.508 85 V N 5.136 125.168 119.914 0.196 0.000 2.432 85 V HA 0.372 4.494 4.120 0.003 0.000 0.275 85 V C -0.257 175.721 176.094 -0.193 0.000 1.043 85 V CA -0.729 61.478 62.300 -0.155 0.000 0.925 85 V CB 1.047 32.775 31.823 -0.159 0.000 0.985 85 V HN 0.501 nan 8.190 nan 0.000 0.466 86 V N 3.941 123.684 119.914 -0.284 0.000 2.540 86 V HA 0.739 4.860 4.120 0.003 0.000 0.302 86 V C 0.434 176.416 176.094 -0.188 0.000 1.035 86 V CA -0.697 61.489 62.300 -0.190 0.000 0.873 86 V CB 1.869 33.650 31.823 -0.070 0.000 0.992 86 V HN 0.998 nan 8.190 nan 0.000 0.428 87 A N 3.377 126.073 122.820 -0.206 0.000 2.371 87 A HA 0.791 5.113 4.320 0.003 0.000 0.257 87 A C 0.606 178.205 177.584 0.025 0.000 1.089 87 A CA 0.164 52.147 52.037 -0.090 0.000 0.794 87 A CB 0.522 19.515 19.000 -0.013 0.000 1.029 87 A HN 1.439 nan 8.150 nan 0.000 0.488 88 A N 0.602 123.515 122.820 0.154 0.000 2.462 88 A HA 0.603 4.924 4.320 0.003 0.000 0.243 88 A C 0.477 178.162 177.584 0.168 0.000 1.076 88 A CA 0.571 52.734 52.037 0.211 0.000 0.773 88 A CB -0.163 19.009 19.000 0.287 0.000 1.010 88 A HN 2.507 nan 8.150 nan 0.000 0.493 89 A N 2.723 125.597 122.820 0.090 0.000 2.601 89 A HA 0.730 5.052 4.320 0.003 0.000 0.291 89 A C -2.793 174.788 177.584 -0.004 0.000 1.075 89 A CA -1.048 51.070 52.037 0.135 0.000 0.671 89 A CB 0.507 19.694 19.000 0.312 0.000 1.277 89 A HN 0.395 nan 8.150 nan 0.000 0.417 90 P HA -0.014 nan 4.420 nan 0.000 0.244 90 P C 0.498 177.668 177.300 -0.215 0.000 1.211 90 P CA 0.984 64.000 63.100 -0.141 0.000 0.760 90 P CB -0.085 31.571 31.700 -0.074 0.000 0.961 91 N N -0.764 117.877 118.700 -0.097 0.000 2.280 91 N HA 0.000 4.742 4.740 0.003 0.000 0.192 91 N C -0.024 175.461 175.510 -0.041 0.000 1.109 91 N CA 0.208 53.252 53.050 -0.011 0.000 0.855 91 N CB -0.261 38.284 38.487 0.096 0.000 0.974 91 N HN 0.179 nan 8.380 nan 0.000 0.482 92 L N 0.861 121.957 121.223 -0.212 0.000 2.282 92 L HA 0.455 4.797 4.340 0.003 0.000 0.288 92 L C -0.950 175.735 176.870 -0.308 0.000 1.033 92 L CA -0.776 53.980 54.840 -0.139 0.000 0.807 92 L CB 0.783 42.697 42.059 -0.240 0.000 1.209 92 L HN -0.161 nan 8.230 nan 0.000 0.423 93 F N 0.950 120.925 119.950 0.042 0.000 2.482 93 F HA 0.221 4.751 4.527 0.004 0.000 0.331 93 F C 0.432 176.061 175.800 -0.285 0.000 1.115 93 F CA -0.876 57.088 58.000 -0.061 0.000 0.955 93 F CB 1.488 40.477 39.000 -0.019 0.000 1.136 93 F HN 0.376 nan 8.300 nan 0.000 0.452 94 D N 3.188 123.377 120.400 -0.351 0.000 2.348 94 D HA 0.062 4.704 4.640 0.003 0.000 0.259 94 D C 1.069 177.197 176.300 -0.288 0.000 1.296 94 D CA 0.358 53.892 54.000 -0.776 0.000 0.931 94 D CB 1.061 41.528 40.800 -0.555 0.000 1.067 94 D HN 0.332 nan 8.370 nan 0.000 0.503 95 V N 4.633 124.416 119.914 -0.218 0.000 2.287 95 V HA -0.294 3.828 4.120 0.003 0.000 0.248 95 V C 2.027 178.127 176.094 0.010 0.000 1.053 95 V CA 1.559 63.823 62.300 -0.060 0.000 1.027 95 V CB -0.487 31.327 31.823 -0.016 0.000 0.646 95 V HN 0.548 nan 8.190 nan 0.000 0.447 96 N N 0.740 119.442 118.700 0.003 0.000 2.223 96 N HA -0.097 4.645 4.740 0.003 0.000 0.185 96 N C 1.779 177.354 175.510 0.108 0.000 1.016 96 N CA 1.494 54.587 53.050 0.071 0.000 0.863 96 N CB -0.582 37.945 38.487 0.067 0.000 0.983 96 N HN 0.532 nan 8.380 nan 0.000 0.429 97 G N -0.400 108.435 108.800 0.059 0.000 2.453 97 G HA2 -0.057 3.905 3.960 0.003 0.000 0.215 97 G HA3 -0.057 3.905 3.960 0.003 0.000 0.215 97 G C 1.557 176.574 174.900 0.194 0.000 1.147 97 G CA 0.260 45.419 45.100 0.099 0.000 0.802 97 G HN 0.179 nan 8.290 nan 0.000 0.535 98 V N 0.607 120.618 119.914 0.162 0.000 2.535 98 V HA 0.121 4.243 4.120 0.003 0.000 0.246 98 V C 2.487 178.928 176.094 0.578 0.000 1.045 98 V CA 0.926 63.384 62.300 0.263 0.000 1.058 98 V CB -0.063 31.800 31.823 0.067 0.000 0.689 98 V HN 0.291 nan 8.190 nan 0.000 0.461 99 L N -0.442 121.022 121.223 0.401 0.000 2.567 99 L HA 0.393 4.735 4.340 0.003 0.000 0.225 99 L C 1.597 178.849 176.870 0.637 0.000 1.119 99 L CA 0.598 55.720 54.840 0.470 0.000 0.871 99 L CB -0.713 41.497 42.059 0.253 0.000 1.036 99 L HN 0.500 nan 8.230 nan 0.000 0.459 100 G N 2.360 111.502 108.800 0.571 0.000 2.582 100 G HA2 -0.420 3.541 3.960 0.003 0.000 0.288 100 G HA3 -0.420 3.541 3.960 0.003 0.000 0.288 100 G C 0.857 175.886 174.900 0.213 0.000 1.247 100 G CA 0.699 46.068 45.100 0.449 0.000 0.972 100 G HN 0.556 nan 8.290 nan 0.000 0.557 101 R N -0.595 119.924 120.500 0.032 0.000 2.293 101 R HA 0.050 4.392 4.340 0.003 0.000 0.219 101 R C 1.917 178.081 176.300 -0.227 0.000 1.091 101 R CA 2.233 58.236 56.100 -0.162 0.000 1.004 101 R CB -0.343 29.771 30.300 -0.310 0.000 0.865 101 R HN 0.573 nan 8.270 nan 0.000 0.469 102 Y N 0.903 121.291 120.300 0.147 0.000 2.490 102 Y HA 0.191 4.743 4.550 0.003 0.000 0.281 102 Y C 0.788 176.799 175.900 0.185 0.000 1.174 102 Y CA -0.297 57.901 58.100 0.162 0.000 1.295 102 Y CB 0.106 38.654 38.460 0.147 0.000 1.062 102 Y HN -0.015 nan 8.280 nan 0.000 0.522 103 S N 1.947 117.780 115.700 0.223 0.000 2.509 103 S HA 0.033 4.505 4.470 0.003 0.000 0.287 103 S C -1.386 173.245 174.600 0.052 0.000 1.248 103 S CA -1.177 57.111 58.200 0.148 0.000 1.089 103 S CB 0.606 63.878 63.200 0.119 0.000 0.900 103 S HN 0.123 nan 8.310 nan 0.000 0.496 104 P HA -0.055 nan 4.420 nan 0.000 0.215 104 P C -0.519 176.488 177.300 -0.487 0.000 1.153 104 P CA 1.289 64.217 63.100 -0.287 0.000 0.853 104 P CB 0.088 31.562 31.700 -0.376 0.000 0.788 105 Y N -1.541 118.757 120.300 -0.003 0.000 2.638 105 Y HA 0.269 4.820 4.550 0.002 0.000 0.367 105 Y C -1.470 174.443 175.900 0.021 0.000 1.001 105 Y CA -2.216 55.886 58.100 0.002 0.000 1.133 105 Y CB 0.298 38.749 38.460 -0.015 0.000 1.199 105 Y HN 0.091 nan 8.280 nan 0.000 0.642 106 P HA -0.211 nan 4.420 nan 0.000 0.219 106 P C 1.467 178.833 177.300 0.110 0.000 1.146 106 P CA 1.781 64.941 63.100 0.100 0.000 0.808 106 P CB 0.277 32.017 31.700 0.066 0.000 0.779 107 S N 0.070 115.838 115.700 0.113 0.000 2.442 107 S HA -0.143 4.329 4.470 0.003 0.000 0.236 107 S C 1.788 176.451 174.600 0.104 0.000 1.007 107 S CA 0.870 59.129 58.200 0.098 0.000 0.965 107 S CB -1.056 62.197 63.200 0.088 0.000 0.773 107 S HN 0.289 nan 8.310 nan 0.000 0.504 108 E N 1.369 121.644 120.200 0.126 0.000 2.427 108 E HA 0.039 4.391 4.350 0.003 0.000 0.196 108 E C -0.260 176.426 176.600 0.144 0.000 1.028 108 E CA 0.104 56.571 56.400 0.112 0.000 0.864 108 E CB -0.482 29.273 29.700 0.090 0.000 0.813 108 E HN 0.685 nan 8.360 nan 0.000 0.514 109 N N 2.242 121.036 118.700 0.157 0.000 2.714 109 N HA -0.219 4.523 4.740 0.003 0.000 0.252 109 N C -0.449 175.229 175.510 0.281 0.000 1.014 109 N CA 0.362 53.538 53.050 0.209 0.000 0.735 109 N CB -0.854 37.769 38.487 0.227 0.000 0.924 109 N HN 0.322 nan 8.380 nan 0.000 0.540 110 E N 0.541 120.861 120.200 0.200 0.000 2.360 110 E HA 0.046 4.398 4.350 0.003 0.000 0.269 110 E C -0.920 175.796 176.600 0.192 0.000 1.022 110 E CA -0.134 56.398 56.400 0.220 0.000 0.887 110 E CB 0.456 30.246 29.700 0.151 0.000 0.990 110 E HN 0.211 nan 8.360 nan 0.000 0.426 111 Y N 2.128 122.506 120.300 0.130 0.000 2.464 111 Y HA 0.372 4.923 4.550 0.003 0.000 0.326 111 Y C 0.148 176.093 175.900 0.076 0.000 0.969 111 Y CA -0.592 57.538 58.100 0.049 0.000 1.270 111 Y CB 1.603 39.987 38.460 -0.126 0.000 1.103 111 Y HN 0.581 nan 8.280 nan 0.000 0.491 112 A N 2.893 125.832 122.820 0.198 0.000 2.409 112 A HA 0.663 4.985 4.320 0.003 0.000 0.267 112 A C 0.069 177.876 177.584 0.371 0.000 1.127 112 A CA -0.207 51.982 52.037 0.253 0.000 0.795 112 A CB -0.101 18.943 19.000 0.073 0.000 1.061 112 A HN 0.780 nan 8.150 nan 0.000 0.502 113 A N 3.229 126.221 122.820 0.286 0.000 2.279 113 A HA 0.508 4.829 4.320 0.003 0.000 0.306 113 A C -0.025 177.654 177.584 0.159 0.000 1.300 113 A CA -0.531 51.631 52.037 0.209 0.000 0.925 113 A CB -0.155 18.907 19.000 0.104 0.000 1.152 113 A HN 1.344 nan 8.150 nan 0.000 0.544 114 L N 3.640 124.952 121.223 0.148 0.000 2.534 114 L HA 0.432 4.774 4.340 0.003 0.000 0.271 114 L C 1.287 178.059 176.870 -0.164 0.000 1.178 114 L CA 1.892 56.580 54.840 -0.252 0.000 0.907 114 L CB -0.114 41.937 42.059 -0.014 0.000 1.164 114 L HN 1.446 nan 8.230 nan 0.000 0.482 115 G N 2.578 111.203 108.800 -0.291 0.000 2.175 115 G HA2 0.014 3.976 3.960 0.003 0.000 0.265 115 G HA3 0.014 3.976 3.960 0.003 0.000 0.265 115 G C 1.073 176.002 174.900 0.049 0.000 0.979 115 G CA 0.464 45.482 45.100 -0.136 0.000 0.663 115 G HN 2.148 nan 8.290 nan 0.000 0.533 116 G N -1.404 107.442 108.800 0.076 0.000 2.549 116 G HA2 0.198 4.160 3.960 0.003 0.000 0.404 116 G HA3 0.198 4.160 3.960 0.003 0.000 0.404 116 G C -0.538 174.432 174.900 0.117 0.000 1.292 116 G CA -0.303 44.878 45.100 0.135 0.000 0.935 116 G HN 1.243 nan 8.290 nan 0.000 0.512 117 I N 2.444 123.000 120.570 -0.022 0.000 2.418 117 I HA 0.396 4.568 4.170 0.003 0.000 0.287 117 I C -1.974 173.884 176.117 -0.431 0.000 1.008 117 I CA -2.114 59.077 61.300 -0.182 0.000 1.104 117 I CB 2.623 40.543 38.000 -0.133 0.000 1.264 117 I HN 0.371 nan 8.210 nan 0.000 0.438 118 P HA 0.046 nan 4.420 nan 0.000 0.274 118 P C 0.690 177.787 177.300 -0.339 0.000 1.231 118 P CA -0.452 62.163 63.100 -0.808 0.000 0.790 118 P CB 1.571 32.787 31.700 -0.807 0.000 0.951 119 L N 3.263 124.359 121.223 -0.211 0.000 2.043 119 L HA -0.234 4.108 4.340 0.003 0.000 0.212 119 L C 2.395 179.265 176.870 0.001 0.000 1.075 119 L CA 2.752 57.549 54.840 -0.071 0.000 0.752 119 L CB -1.396 40.652 42.059 -0.018 0.000 0.891 119 L HN 0.476 nan 8.230 nan 0.000 0.432 120 S N -1.851 113.856 115.700 0.012 0.000 2.500 120 S HA -0.240 4.232 4.470 0.003 0.000 0.239 120 S C 1.862 176.511 174.600 0.081 0.000 0.989 120 S CA 1.162 59.423 58.200 0.102 0.000 0.951 120 S CB -0.527 62.771 63.200 0.164 0.000 0.759 120 S HN 0.736 nan 8.310 nan 0.000 0.523 121 Q N 0.251 119.938 119.800 -0.188 0.000 2.402 121 Q HA 0.302 4.644 4.340 0.003 0.000 0.206 121 Q C -0.082 175.774 176.000 -0.239 0.000 0.919 121 Q CA -0.014 55.431 55.803 -0.596 0.000 0.923 121 Q CB 0.129 28.403 28.738 -0.773 0.000 1.048 121 Q HN 0.614 nan 8.270 nan 0.000 0.515 122 I N 1.866 122.389 120.570 -0.079 0.000 2.363 122 I HA -0.009 4.163 4.170 0.003 0.000 0.292 122 I C 0.950 176.987 176.117 -0.134 0.000 1.075 122 I CA -0.119 61.158 61.300 -0.040 0.000 1.333 122 I CB 0.792 38.864 38.000 0.120 0.000 1.415 122 I HN 0.225 nan 8.210 nan 0.000 0.502 123 I N 4.979 125.288 120.570 -0.435 0.000 2.286 123 I HA 0.011 4.183 4.170 0.003 0.000 0.245 123 I C 1.324 177.166 176.117 -0.459 0.000 1.104 123 I CA 0.774 61.608 61.300 -0.777 0.000 1.397 123 I CB -0.212 37.312 38.000 -0.793 0.000 1.072 123 I HN 0.786 nan 8.210 nan 0.000 0.417 124 G N -0.768 107.843 108.800 -0.315 0.000 2.341 124 G HA2 0.393 4.354 3.960 0.003 0.000 0.299 124 G HA3 0.393 4.354 3.960 0.003 0.000 0.299 124 G C -2.440 172.358 174.900 -0.171 0.000 1.274 124 G CA -0.479 44.309 45.100 -0.519 0.000 0.853 124 G HN 0.209 nan 8.290 nan 0.000 0.493 125 W N -2.022 119.198 121.300 -0.133 0.000 3.146 125 W HA 0.805 5.468 4.660 0.004 0.000 0.319 125 W C -2.205 174.220 176.519 -0.156 0.000 1.258 125 W CA -1.864 55.395 57.345 -0.144 0.000 1.189 125 W CB 0.713 29.994 29.460 -0.298 0.000 1.412 125 W HN 0.556 nan 8.180 nan 0.000 0.567 126 Y N 1.444 121.906 120.300 0.271 0.000 2.468 126 Y HA 0.587 5.139 4.550 0.003 0.000 0.342 126 Y C 0.432 176.410 175.900 0.130 0.000 1.021 126 Y CA -1.299 56.894 58.100 0.156 0.000 1.079 126 Y CB 2.114 40.568 38.460 -0.010 0.000 1.226 126 Y HN 0.468 nan 8.280 nan 0.000 0.460 127 R N 1.674 122.314 120.500 0.233 0.000 2.312 127 R HA 0.684 5.026 4.340 0.003 0.000 0.311 127 R C -1.846 174.267 176.300 -0.310 0.000 1.004 127 R CA -0.536 55.445 56.100 -0.199 0.000 0.902 127 R CB 0.913 31.181 30.300 -0.054 0.000 1.073 127 R HN 0.565 nan 8.270 nan 0.000 0.457 128 V N 3.605 123.153 119.914 -0.609 0.000 2.326 128 V HA 0.213 4.335 4.120 0.003 0.000 0.281 128 V C -0.355 175.431 176.094 -0.512 0.000 1.015 128 V CA -0.426 61.503 62.300 -0.619 0.000 0.823 128 V CB 1.311 32.476 31.823 -1.096 0.000 1.009 128 V HN 0.764 nan 8.190 nan 0.000 0.436 129 S N 4.585 120.137 115.700 -0.248 0.000 2.438 129 S HA 0.655 5.126 4.470 0.003 0.000 0.316 129 S C -0.032 174.623 174.600 0.092 0.000 1.084 129 S CA -0.214 57.934 58.200 -0.087 0.000 1.107 129 S CB -0.147 63.075 63.200 0.036 0.000 0.981 129 S HN 0.678 nan 8.310 nan 0.000 0.466 130 F N 2.966 122.881 119.950 -0.059 0.000 3.018 130 F HA -0.210 4.319 4.527 0.004 0.000 0.287 130 F C 1.438 177.249 175.800 0.018 0.000 0.813 130 F CA 1.107 59.104 58.000 -0.006 0.000 1.209 130 F CB -1.458 37.539 39.000 -0.005 0.000 1.321 130 F HN 1.054 nan 8.300 nan 0.000 0.477 131 G N -1.152 107.687 108.800 0.065 0.000 2.176 131 G HA2 0.102 4.064 3.960 0.003 0.000 0.253 131 G HA3 0.102 4.064 3.960 0.003 0.000 0.253 131 G C 0.120 175.120 174.900 0.167 0.000 0.979 131 G CA 0.032 45.221 45.100 0.147 0.000 0.641 131 G HN 1.615 nan 8.290 nan 0.000 0.530 132 A N -0.099 122.752 122.820 0.052 0.000 2.337 132 A HA 0.809 5.131 4.320 0.003 0.000 0.329 132 A C 0.189 177.695 177.584 -0.130 0.000 1.146 132 A CA -0.677 51.364 52.037 0.006 0.000 0.800 132 A CB 0.868 19.886 19.000 0.030 0.000 1.220 132 A HN 0.681 nan 8.150 nan 0.000 0.472 133 I N 2.459 122.907 120.570 -0.203 0.000 2.421 133 I HA 0.065 4.237 4.170 0.003 0.000 0.291 133 I C 0.010 176.071 176.117 -0.093 0.000 1.089 133 I CA 0.041 61.201 61.300 -0.234 0.000 1.354 133 I CB 0.530 38.336 38.000 -0.323 0.000 1.413 133 I HN 0.523 nan 8.210 nan 0.000 0.513 134 E N 6.654 126.821 120.200 -0.055 0.000 1.932 134 E HA 0.340 4.692 4.350 0.003 0.000 0.275 134 E C 0.700 177.331 176.600 0.051 0.000 1.159 134 E CA 0.203 56.605 56.400 0.004 0.000 0.905 134 E CB 0.593 30.299 29.700 0.011 0.000 1.059 134 E HN 0.879 nan 8.360 nan 0.000 0.400 135 G N 2.568 111.385 108.800 0.028 0.000 2.584 135 G HA2 -0.183 3.779 3.960 0.003 0.000 0.229 135 G HA3 -0.183 3.779 3.960 0.003 0.000 0.229 135 G C 0.371 175.279 174.900 0.014 0.000 1.320 135 G CA -0.550 44.559 45.100 0.016 0.000 0.891 135 G HN 0.693 nan 8.290 nan 0.000 0.573 136 G N -1.213 107.531 108.800 -0.093 0.000 2.568 136 G HA2 0.653 4.615 3.960 0.003 0.000 0.293 136 G HA3 0.653 4.615 3.960 0.003 0.000 0.293 136 G C 0.333 174.948 174.900 -0.475 0.000 1.347 136 G CA 0.093 45.112 45.100 -0.135 0.000 1.039 136 G HN 1.158 nan 8.290 nan 0.000 0.523 137 M N 1.275 120.481 119.600 -0.656 0.000 2.200 137 M HA 0.194 4.676 4.480 0.003 0.000 0.355 137 M C -0.577 175.234 176.300 -0.815 0.000 1.283 137 M CA -0.350 54.322 55.300 -1.046 0.000 1.124 137 M CB 0.306 32.297 32.600 -1.015 0.000 1.625 137 M HN 0.479 nan 8.290 nan 0.000 0.463 138 H N 5.910 124.642 119.070 -0.564 0.000 2.705 138 H HA 0.265 4.823 4.556 0.003 0.000 0.291 138 H C -0.458 174.390 175.328 -0.799 0.000 1.085 138 H CA -0.317 55.402 56.048 -0.549 0.000 1.357 138 H CB 0.183 29.676 29.762 -0.449 0.000 1.419 138 H HN 0.618 nan 8.280 nan 0.000 0.462 139 R N 2.355 122.582 120.500 -0.455 0.000 2.484 139 R HA -0.049 4.292 4.340 0.003 0.000 0.293 139 R C 0.510 176.523 176.300 -0.479 0.000 1.023 139 R CA -0.194 55.650 56.100 -0.426 0.000 1.037 139 R CB 0.271 30.426 30.300 -0.242 0.000 0.951 139 R HN 0.499 nan 8.270 nan 0.000 0.418 140 N N 2.247 120.637 118.700 -0.516 0.000 2.411 140 N HA 0.003 4.745 4.740 0.003 0.000 0.259 140 N C 0.460 175.925 175.510 -0.074 0.000 1.103 140 N CA 0.100 52.929 53.050 -0.369 0.000 0.954 140 N CB 0.782 39.143 38.487 -0.210 0.000 1.085 140 N HN 0.397 nan 8.380 nan 0.000 0.485 141 R N 1.759 122.246 120.500 -0.021 0.000 2.189 141 R HA -0.010 4.332 4.340 0.003 0.000 0.223 141 R C 0.029 176.364 176.300 0.060 0.000 1.092 141 R CA 0.991 57.105 56.100 0.024 0.000 0.989 141 R CB 0.224 30.540 30.300 0.025 0.000 0.876 141 R HN 0.622 nan 8.270 nan 0.000 0.457 142 D N -0.481 119.973 120.400 0.091 0.000 2.328 142 D HA -0.073 4.569 4.640 0.003 0.000 0.221 142 D C -0.330 176.041 176.300 0.118 0.000 1.072 142 D CA 0.128 54.183 54.000 0.091 0.000 0.850 142 D CB 0.062 40.919 40.800 0.094 0.000 0.922 142 D HN 0.100 nan 8.370 nan 0.000 0.516 143 Y N 2.594 122.896 120.300 0.003 0.000 2.526 143 Y HA 0.069 4.621 4.550 0.003 0.000 0.330 143 Y C 0.184 176.110 175.900 0.044 0.000 1.156 143 Y CA -0.329 57.773 58.100 0.003 0.000 1.419 143 Y CB 0.420 38.856 38.460 -0.040 0.000 1.250 143 Y HN -0.302 nan 8.280 nan 0.000 0.540 144 R N 7.750 127.954 120.500 -0.493 0.000 2.332 144 R HA 0.166 4.508 4.340 0.003 0.000 0.306 144 R C 1.149 177.092 176.300 -0.594 0.000 1.117 144 R CA -0.371 55.500 56.100 -0.383 0.000 1.108 144 R CB 0.555 30.793 30.300 -0.105 0.000 1.126 144 R HN 0.910 nan 8.270 nan 0.000 0.548 145 R N 1.145 121.225 120.500 -0.701 0.000 2.105 145 R HA -0.152 4.190 4.340 0.003 0.000 0.239 145 R C 0.728 176.931 176.300 -0.162 0.000 1.135 145 R CA 1.939 57.795 56.100 -0.407 0.000 0.967 145 R CB -0.198 30.023 30.300 -0.132 0.000 0.861 145 R HN 0.311 nan 8.270 nan 0.000 0.442 146 D N 1.469 121.775 120.400 -0.156 0.000 2.263 146 D HA -0.164 4.478 4.640 0.003 0.000 0.208 146 D C 1.857 178.057 176.300 -0.167 0.000 0.971 146 D CA 0.904 54.832 54.000 -0.120 0.000 0.867 146 D CB -0.182 40.557 40.800 -0.100 0.000 0.929 146 D HN 0.410 nan 8.370 nan 0.000 0.492 147 L N -1.635 119.440 121.223 -0.246 0.000 2.375 147 L HA 0.133 4.475 4.340 0.003 0.000 0.215 147 L C 1.382 177.796 176.870 -0.760 0.000 1.108 147 L CA 0.384 54.935 54.840 -0.481 0.000 0.830 147 L CB -0.111 41.593 42.059 -0.592 0.000 0.959 147 L HN -0.112 nan 8.230 nan 0.000 0.457 148 F N -0.804 119.103 119.950 -0.073 0.000 2.706 148 F HA 0.211 4.740 4.527 0.003 0.000 0.308 148 F C 1.228 177.042 175.800 0.024 0.000 1.095 148 F CA -0.784 57.216 58.000 0.000 0.000 1.244 148 F CB 0.136 39.178 39.000 0.070 0.000 1.063 148 F HN -0.160 nan 8.300 nan 0.000 0.582 149 R N 1.355 121.910 120.500 0.093 0.000 2.480 149 R HA 0.314 4.656 4.340 0.003 0.000 0.303 149 R C 1.115 177.446 176.300 0.052 0.000 0.985 149 R CA 0.695 56.842 56.100 0.077 0.000 1.051 149 R CB -0.475 29.843 30.300 0.030 0.000 0.935 149 R HN 0.448 nan 8.270 nan 0.000 0.410 150 G N 3.509 112.350 108.800 0.067 0.000 2.153 150 G HA2 -0.271 3.691 3.960 0.003 0.000 0.252 150 G HA3 -0.271 3.691 3.960 0.003 0.000 0.252 150 G C -0.033 174.897 174.900 0.050 0.000 0.994 150 G CA 0.377 45.506 45.100 0.048 0.000 0.698 150 G HN 0.481 nan 8.290 nan 0.000 0.521 151 L N 0.318 121.589 121.223 0.079 0.000 2.431 151 L HA 0.757 5.099 4.340 0.003 0.000 0.260 151 L C 0.994 177.917 176.870 0.089 0.000 1.098 151 L CA -0.011 54.875 54.840 0.077 0.000 0.800 151 L CB 1.603 43.729 42.059 0.113 0.000 1.210 151 L HN 0.496 nan 8.230 nan 0.000 0.465 152 S N -0.385 115.355 115.700 0.068 0.000 2.685 152 S HA 0.763 5.235 4.470 0.003 0.000 0.282 152 S C -0.538 174.081 174.600 0.032 0.000 1.159 152 S CA -0.774 57.470 58.200 0.072 0.000 0.833 152 S CB 1.480 64.719 63.200 0.065 0.000 1.151 152 S HN 0.734 nan 8.310 nan 0.000 0.485 153 A N 0.654 123.493 122.820 0.032 0.000 2.429 153 A HA 0.658 4.980 4.320 0.003 0.000 0.242 153 A C 0.800 178.313 177.584 -0.117 0.000 1.088 153 A CA 0.012 52.017 52.037 -0.053 0.000 0.784 153 A CB -0.825 18.210 19.000 0.058 0.000 1.038 153 A HN 1.819 nan 8.150 nan 0.000 0.501 154 A N 2.015 124.643 122.820 -0.320 0.000 2.440 154 A HA 0.539 4.861 4.320 0.003 0.000 0.251 154 A C -1.868 175.591 177.584 -0.207 0.000 1.089 154 A CA -1.103 50.711 52.037 -0.373 0.000 0.779 154 A CB -0.528 17.939 19.000 -0.889 0.000 1.022 154 A HN 0.695 nan 8.150 nan 0.000 0.492 155 P HA 0.051 nan 4.420 nan 0.000 0.269 155 P C 0.124 177.355 177.300 -0.115 0.000 1.209 155 P CA -0.342 62.714 63.100 -0.073 0.000 0.776 155 P CB 0.597 32.271 31.700 -0.042 0.000 0.876 156 N N 2.248 120.842 118.700 -0.178 0.000 2.137 156 N HA -0.189 4.553 4.740 0.003 0.000 0.190 156 N C 1.354 176.374 175.510 -0.815 0.000 1.017 156 N CA 1.522 54.322 53.050 -0.416 0.000 0.859 156 N CB -0.490 37.756 38.487 -0.401 0.000 1.002 156 N HN 0.519 nan 8.380 nan 0.000 0.428 157 E N 0.794 120.653 120.200 -0.568 0.000 2.097 157 E HA -0.160 4.192 4.350 0.003 0.000 0.196 157 E C 1.271 177.598 176.600 -0.456 0.000 1.000 157 E CA 1.339 57.382 56.400 -0.596 0.000 0.804 157 E CB -0.288 29.281 29.700 -0.219 0.000 0.740 157 E HN 0.412 nan 8.360 nan 0.000 0.454 158 D N -0.509 119.790 120.400 -0.169 0.000 2.219 158 D HA -0.056 4.586 4.640 0.003 0.000 0.205 158 D C 1.916 178.253 176.300 0.062 0.000 0.970 158 D CA 1.341 55.359 54.000 0.029 0.000 0.851 158 D CB -0.521 40.381 40.800 0.170 0.000 0.943 158 D HN 0.326 nan 8.370 nan 0.000 0.488 159 G N -0.486 108.308 108.800 -0.009 0.000 2.453 159 G HA2 -0.203 3.758 3.960 0.003 0.000 0.215 159 G HA3 -0.203 3.758 3.960 0.003 0.000 0.215 159 G C 1.084 175.956 174.900 -0.047 0.000 1.147 159 G CA 0.072 45.113 45.100 -0.099 0.000 0.802 159 G HN 0.185 nan 8.290 nan 0.000 0.535 160 Y N 0.728 121.026 120.300 -0.004 0.000 2.165 160 Y HA -0.105 4.447 4.550 0.003 0.000 0.286 160 Y C 2.788 178.864 175.900 0.293 0.000 1.155 160 Y CA 1.100 59.298 58.100 0.163 0.000 1.164 160 Y CB -0.648 37.769 38.460 -0.073 0.000 0.978 160 Y HN 0.157 nan 8.280 nan 0.000 0.513 161 R N 1.100 121.798 120.500 0.330 0.000 2.120 161 R HA -0.110 4.232 4.340 0.003 0.000 0.234 161 R C 1.320 177.780 176.300 0.266 0.000 1.123 161 R CA 1.781 58.087 56.100 0.342 0.000 0.975 161 R CB -0.437 30.013 30.300 0.250 0.000 0.866 161 R HN 0.556 nan 8.270 nan 0.000 0.446 162 I N -3.468 117.189 120.570 0.144 0.000 3.927 162 I HA 0.426 4.598 4.170 0.003 0.000 0.332 162 I C 1.346 177.462 176.117 -0.002 0.000 1.485 162 I CA -0.039 61.298 61.300 0.062 0.000 1.131 162 I CB 0.791 38.764 38.000 -0.045 0.000 1.092 162 I HN -0.052 nan 8.210 nan 0.000 0.410 163 A N 2.045 124.878 122.820 0.022 0.000 1.986 163 A HA 0.016 4.338 4.320 0.003 0.000 0.220 163 A C 2.275 179.577 177.584 -0.470 0.000 1.171 163 A CA 1.686 53.529 52.037 -0.324 0.000 0.640 163 A CB -1.194 17.483 19.000 -0.539 0.000 0.811 163 A HN 1.111 nan 8.150 nan 0.000 0.451 164 G N -2.650 106.082 108.800 -0.113 0.000 2.155 164 G HA2 -0.278 3.684 3.960 0.003 0.000 0.257 164 G HA3 -0.278 3.684 3.960 0.003 0.000 0.257 164 G C 0.068 174.897 174.900 -0.119 0.000 0.983 164 G CA 0.210 45.298 45.100 -0.019 0.000 0.676 164 G HN 0.419 nan 8.290 nan 0.000 0.528 165 F N 1.897 121.614 119.950 -0.389 0.000 2.589 165 F HA 0.337 4.866 4.527 0.002 0.000 0.352 165 F C -0.450 175.220 175.800 -0.216 0.000 1.168 165 F CA -1.162 56.266 58.000 -0.954 0.000 1.353 165 F CB -0.037 37.921 39.000 -1.736 0.000 1.116 165 F HN -0.023 nan 8.300 nan 0.000 0.608 166 P HA -0.025 nan 4.420 nan 0.000 0.272 166 P C -0.799 176.713 177.300 0.355 0.000 1.230 166 P CA -0.343 62.866 63.100 0.182 0.000 0.788 166 P CB 0.569 32.347 31.700 0.130 0.000 0.949 167 D N 0.398 120.963 120.400 0.275 0.000 2.493 167 D HA 0.226 4.868 4.640 0.003 0.000 0.240 167 D C 1.424 177.867 176.300 0.238 0.000 1.142 167 D CA 1.785 55.929 54.000 0.240 0.000 0.872 167 D CB -0.480 40.384 40.800 0.106 0.000 1.173 167 D HN 0.702 nan 8.370 nan 0.000 0.467 168 G N 2.958 111.921 108.800 0.272 0.000 2.148 168 G HA2 -0.302 3.660 3.960 0.003 0.000 0.254 168 G HA3 -0.302 3.660 3.960 0.003 0.000 0.254 168 G C 0.226 175.204 174.900 0.131 0.000 0.981 168 G CA 0.051 45.252 45.100 0.169 0.000 0.670 168 G HN 0.515 nan 8.290 nan 0.000 0.528 169 F N 0.968 120.925 119.950 0.011 0.000 2.418 169 F HA 0.548 5.076 4.527 0.002 0.000 0.341 169 F C -0.313 175.266 175.800 -0.368 0.000 1.120 169 F CA -1.664 56.164 58.000 -0.287 0.000 1.232 169 F CB 1.178 39.842 39.000 -0.562 0.000 1.175 169 F HN -0.094 nan 8.300 nan 0.000 0.569 170 P HA -0.264 nan 4.420 nan 0.000 0.217 170 P C 1.205 178.207 177.300 -0.498 0.000 1.151 170 P CA 2.712 65.415 63.100 -0.662 0.000 0.849 170 P CB -0.110 31.125 31.700 -0.775 0.000 0.787 171 A N -1.621 120.673 122.820 -0.876 0.000 1.978 171 A HA -0.183 4.139 4.320 0.003 0.000 0.220 171 A C 1.985 179.422 177.584 -0.245 0.000 1.170 171 A CA 1.363 52.890 52.037 -0.850 0.000 0.636 171 A CB -1.890 15.730 19.000 -2.299 0.000 0.810 171 A HN 0.328 nan 8.150 nan 0.000 0.448 172 W N -0.172 121.053 121.300 -0.124 0.000 2.721 172 W HA 0.006 4.666 4.660 0.002 0.000 0.245 172 W C 1.507 178.064 176.519 0.064 0.000 1.276 172 W CA 0.476 57.848 57.345 0.045 0.000 1.342 172 W CB 0.219 29.702 29.460 0.038 0.000 1.135 172 W HN 0.386 nan 8.180 nan 0.000 0.654 173 E N -0.064 120.275 120.200 0.232 0.000 2.548 173 E HA 0.076 4.428 4.350 0.003 0.000 0.206 173 E C -0.235 176.450 176.600 0.141 0.000 1.005 173 E CA 0.230 56.719 56.400 0.150 0.000 0.951 173 E CB 0.369 30.112 29.700 0.071 0.000 1.035 173 E HN 0.368 nan 8.360 nan 0.000 0.470 174 E N 0.489 120.822 120.200 0.221 0.000 2.277 174 E HA 0.370 4.722 4.350 0.003 0.000 0.266 174 E C -0.776 175.942 176.600 0.196 0.000 0.901 174 E CA -0.757 55.772 56.400 0.214 0.000 0.782 174 E CB 2.940 32.820 29.700 0.299 0.000 1.228 174 E HN -0.171 nan 8.360 nan 0.000 0.424 175 V N 3.516 123.451 119.914 0.035 0.000 2.649 175 V HA 0.082 4.203 4.120 0.003 0.000 0.292 175 V C -1.161 174.715 176.094 -0.363 0.000 1.055 175 V CA -0.778 61.461 62.300 -0.102 0.000 1.023 175 V CB 1.125 32.898 31.823 -0.083 0.000 0.992 175 V HN 0.753 nan 8.190 nan 0.000 0.480 176 P HA -0.010 nan 4.420 nan 0.000 0.235 176 P C 1.450 178.598 177.300 -0.254 0.000 1.177 176 P CA 0.706 63.495 63.100 -0.519 0.000 0.785 176 P CB 0.219 31.439 31.700 -0.800 0.000 0.885 177 W N 2.668 123.975 121.300 0.012 0.000 2.325 177 W HA -0.156 4.507 4.660 0.005 0.000 0.299 177 W C 2.385 179.158 176.519 0.423 0.000 1.215 177 W CA 1.453 58.962 57.345 0.272 0.000 1.244 177 W CB -1.212 28.377 29.460 0.215 0.000 1.140 177 W HN 0.167 nan 8.180 nan 0.000 0.523 178 R N 1.050 121.826 120.500 0.459 0.000 2.105 178 R HA -0.146 4.196 4.340 0.003 0.000 0.239 178 R C 1.426 177.818 176.300 0.154 0.000 1.135 178 R CA 1.655 57.941 56.100 0.311 0.000 0.967 178 R CB -1.017 29.397 30.300 0.190 0.000 0.861 178 R HN 0.102 nan 8.270 nan 0.000 0.442 179 E N 0.135 120.353 120.200 0.031 0.000 2.418 179 E HA -0.101 4.251 4.350 0.003 0.000 0.197 179 E C 0.648 176.995 176.600 -0.422 0.000 1.026 179 E CA 0.848 57.092 56.400 -0.260 0.000 0.862 179 E CB 0.067 29.474 29.700 -0.488 0.000 0.799 179 E HN 0.501 nan 8.360 nan 0.000 0.518 180 F N -0.258 119.805 119.950 0.188 0.000 2.817 180 F HA 0.318 4.846 4.527 0.003 0.000 0.333 180 F C 0.955 176.883 175.800 0.213 0.000 1.085 180 F CA -0.535 57.595 58.000 0.217 0.000 1.170 180 F CB 0.198 39.388 39.000 0.317 0.000 1.066 180 F HN -0.210 nan 8.300 nan 0.000 0.564 181 A N 1.962 124.998 122.820 0.359 0.000 2.555 181 A HA 0.301 4.623 4.320 0.003 0.000 0.233 181 A C -2.291 175.223 177.584 -0.117 0.000 1.060 181 A CA -0.679 51.373 52.037 0.026 0.000 0.759 181 A CB -0.586 18.321 19.000 -0.154 0.000 0.995 181 A HN -0.025 nan 8.150 nan 0.000 0.506 182 P HA 0.158 nan 4.420 nan 0.000 0.275 182 P C 0.649 177.821 177.300 -0.213 0.000 1.227 182 P CA -0.415 62.587 63.100 -0.162 0.000 0.781 182 P CB 0.562 32.164 31.700 -0.164 0.000 0.906 183 N N 1.045 119.672 118.700 -0.122 0.000 2.058 183 N HA -0.233 4.509 4.740 0.003 0.000 0.200 183 N C 1.282 176.706 175.510 -0.142 0.000 1.033 183 N CA 2.003 54.987 53.050 -0.109 0.000 0.880 183 N CB -0.410 38.037 38.487 -0.066 0.000 1.069 183 N HN 0.485 nan 8.380 nan 0.000 0.461 184 S N -0.558 115.064 115.700 -0.131 0.000 2.626 184 S HA -0.036 4.435 4.470 0.003 0.000 0.245 184 S C 1.529 176.019 174.600 -0.184 0.000 0.973 184 S CA 0.408 58.534 58.200 -0.124 0.000 0.959 184 S CB -0.373 62.776 63.200 -0.085 0.000 0.762 184 S HN 0.422 nan 8.310 nan 0.000 0.539 185 C N 0.157 119.258 119.300 -0.332 0.000 3.097 185 C HA 0.456 4.918 4.460 0.003 0.000 0.335 185 C C 0.959 175.664 174.990 -0.475 0.000 1.283 185 C CA -0.792 57.888 59.018 -0.562 0.000 1.778 185 C CB -0.819 26.176 27.740 -1.242 0.000 2.365 185 C HN 0.533 nan 8.230 nan 0.000 0.627 186 L N 3.557 124.599 121.223 -0.302 0.000 2.456 186 L HA 0.229 4.571 4.340 0.003 0.000 0.272 186 L C -1.285 175.554 176.870 -0.053 0.000 1.189 186 L CA -0.830 53.937 54.840 -0.122 0.000 0.846 186 L CB 0.187 42.198 42.059 -0.080 0.000 1.111 186 L HN 0.189 nan 8.230 nan 0.000 0.475 187 P HA 0.000 nan 4.420 nan 0.000 0.216 187 P CA 0.000 63.109 63.100 0.014 0.000 0.800 187 P CB 0.000 31.721 31.700 0.035 0.000 0.726