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 1vc2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH ERGVEVALIN DLTDNKTLAH LLKYDSTYGR DATA SEQUENCE FPGAVGYDEE NLYVDGKAIR ATAIKDPREI PWKQAGVGVV VESTGVFTDG DATA SEQUENCE EKARAHLEAG AKKVIITAPA KNEDITVVLG VNHEQYDPAK HHILSNASCT DATA SEQUENCE TNSLAPVMKV LEKAFGVEKA LMTTVHSYTN DQRLLDLPHK DLRRARAAAL DATA SEQUENCE NIIPTTTGAA KATALVLPSL KGRFDGMALR VPTPTGSISD ITALLKREVT DATA SEQUENCE AEEVNAALKA AAEGPLKGIL AYTEDEIVLR DIVMDPHSSI VDGKLTKAIG DATA SEQUENCE NLVKVFAWYD NEWGYANRVA DLVELVLKKG V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 0.955 121.369 120.400 0.023 0.000 2.295 2 K HA 0.912 5.232 4.320 0.000 0.000 0.239 2 K C -0.834 175.774 176.600 0.013 0.000 0.991 2 K CA -1.173 55.132 56.287 0.030 0.000 0.845 2 K CB 2.653 35.186 32.500 0.055 0.000 1.197 2 K HN 0.251 nan 8.250 nan 0.000 0.441 3 V N 0.518 120.445 119.914 0.022 0.000 2.863 3 V HA 0.605 4.725 4.120 0.000 0.000 0.307 3 V C 0.375 176.487 176.094 0.029 0.000 1.061 3 V CA -0.409 61.887 62.300 -0.007 0.000 1.024 3 V CB 1.591 33.419 31.823 0.010 0.000 1.049 3 V HN 0.956 nan 8.190 nan 0.000 0.471 4 G N 2.248 111.007 108.800 -0.068 0.000 2.659 4 G HA2 0.751 4.712 3.960 0.000 0.000 0.296 4 G HA3 0.751 4.712 3.960 0.000 0.000 0.296 4 G C -1.562 173.327 174.900 -0.019 0.000 1.369 4 G CA -0.559 44.557 45.100 0.028 0.000 0.937 4 G HN 0.547 nan 8.290 nan 0.000 0.485 5 I N 1.052 121.768 120.570 0.243 0.000 2.465 5 I HA 0.309 4.479 4.170 0.000 0.000 0.291 5 I C -0.954 175.389 176.117 0.377 0.000 1.014 5 I CA -0.922 60.521 61.300 0.238 0.000 1.093 5 I CB 2.508 40.684 38.000 0.293 0.000 1.267 5 I HN 0.376 nan 8.210 nan 0.000 0.431 6 N N 4.306 123.195 118.700 0.314 0.000 2.518 6 N HA 0.612 5.352 4.740 0.000 0.000 0.254 6 N C -0.275 175.412 175.510 0.294 0.000 0.979 6 N CA -0.068 53.209 53.050 0.379 0.000 0.930 6 N CB 1.448 40.235 38.487 0.500 0.000 1.152 6 N HN 0.841 nan 8.380 nan 0.000 0.505 7 G N 2.968 111.925 108.800 0.262 0.000 3.035 7 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 7 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 7 G C -0.447 174.587 174.900 0.222 0.000 1.063 7 G CA -0.777 44.448 45.100 0.208 0.000 1.109 7 G HN 0.507 nan 8.290 nan 0.000 0.563 8 F N 2.410 122.389 119.950 0.048 0.000 2.665 8 F HA 0.453 4.981 4.527 0.001 0.000 0.360 8 F C 1.235 177.051 175.800 0.027 0.000 1.168 8 F CA 0.466 58.475 58.000 0.014 0.000 1.366 8 F CB -0.364 38.606 39.000 -0.051 0.000 1.592 8 F HN 0.460 nan 8.300 nan 0.000 0.610 9 G N 0.750 109.539 108.800 -0.018 0.000 2.782 9 G HA2 0.168 4.128 3.960 0.000 0.000 0.201 9 G HA3 0.168 4.128 3.960 0.000 0.000 0.201 9 G C 1.005 175.863 174.900 -0.070 0.000 1.374 9 G CA -0.431 44.648 45.100 -0.034 0.000 1.039 9 G HN 0.072 nan 8.290 nan 0.000 0.576 10 R N -0.671 119.835 120.500 0.011 0.000 2.136 10 R HA -0.120 4.220 4.340 0.000 0.000 0.242 10 R C 2.430 178.770 176.300 0.067 0.000 1.131 10 R CA 1.178 57.315 56.100 0.060 0.000 0.937 10 R CB -1.022 29.338 30.300 0.100 0.000 0.863 10 R HN 0.441 nan 8.270 nan 0.000 0.435 11 I N -0.554 120.061 120.570 0.074 0.000 2.286 11 I HA -0.095 4.076 4.170 0.000 0.000 0.245 11 I C 2.371 178.513 176.117 0.042 0.000 1.104 11 I CA 1.470 62.827 61.300 0.096 0.000 1.397 11 I CB -1.821 36.266 38.000 0.145 0.000 1.072 11 I HN 0.236 nan 8.210 nan 0.000 0.417 12 G N 1.184 109.989 108.800 0.009 0.000 2.491 12 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 12 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 12 G C 1.866 176.678 174.900 -0.146 0.000 1.180 12 G CA 0.521 45.618 45.100 -0.006 0.000 0.774 12 G HN 0.316 nan 8.290 nan 0.000 0.562 13 R N -0.288 119.943 120.500 -0.449 0.000 2.120 13 R HA -0.060 4.280 4.340 0.000 0.000 0.234 13 R C 2.757 179.051 176.300 -0.010 0.000 1.123 13 R CA 1.220 57.009 56.100 -0.518 0.000 0.975 13 R CB -0.138 29.814 30.300 -0.580 0.000 0.866 13 R HN 0.320 nan 8.270 nan 0.000 0.446 14 Q N 0.041 119.855 119.800 0.022 0.000 2.137 14 Q HA -0.036 4.305 4.340 0.000 0.000 0.198 14 Q C 2.297 178.232 176.000 -0.109 0.000 0.960 14 Q CA 0.978 56.798 55.803 0.027 0.000 0.847 14 Q CB -0.314 28.425 28.738 0.002 0.000 0.915 14 Q HN 0.175 nan 8.270 nan 0.000 0.448 15 V N 1.055 120.935 119.914 -0.056 0.000 2.407 15 V HA -0.217 3.903 4.120 0.000 0.000 0.248 15 V C 2.027 178.146 176.094 0.043 0.000 1.055 15 V CA 1.616 63.875 62.300 -0.068 0.000 1.049 15 V CB -0.718 31.099 31.823 -0.009 0.000 0.662 15 V HN 0.196 nan 8.190 nan 0.000 0.455 16 F N 1.319 121.291 119.950 0.037 0.000 2.102 16 F HA -0.179 4.348 4.527 0.000 0.000 0.298 16 F C 2.630 178.558 175.800 0.212 0.000 1.105 16 F CA 2.211 60.303 58.000 0.153 0.000 1.239 16 F CB -0.408 38.757 39.000 0.274 0.000 0.991 16 F HN -0.076 nan 8.300 nan 0.000 0.474 17 R N 0.648 121.272 120.500 0.208 0.000 2.091 17 R HA -0.176 4.164 4.340 0.000 0.000 0.238 17 R C 2.340 178.665 176.300 0.041 0.000 1.136 17 R CA 2.238 58.488 56.100 0.250 0.000 0.959 17 R CB -0.598 29.974 30.300 0.453 0.000 0.856 17 R HN 0.443 nan 8.270 nan 0.000 0.437 18 I N 0.920 121.429 120.570 -0.101 0.000 2.179 18 I HA -0.324 3.846 4.170 0.000 0.000 0.242 18 I C 2.334 178.372 176.117 -0.132 0.000 1.088 18 I CA 1.225 62.413 61.300 -0.187 0.000 1.357 18 I CB -0.297 37.469 38.000 -0.389 0.000 1.051 18 I HN 0.213 nan 8.210 nan 0.000 0.409 19 L N -0.103 121.045 121.223 -0.125 0.000 2.079 19 L HA -0.279 4.061 4.340 0.000 0.000 0.210 19 L C 2.738 179.548 176.870 -0.101 0.000 1.081 19 L CA 1.524 56.303 54.840 -0.101 0.000 0.752 19 L CB -0.887 41.136 42.059 -0.060 0.000 0.896 19 L HN 0.363 nan 8.230 nan 0.000 0.433 20 H N 0.798 119.699 119.070 -0.281 0.000 2.256 20 H HA -0.179 4.377 4.556 0.000 0.000 0.299 20 H C 1.983 177.234 175.328 -0.128 0.000 1.071 20 H CA 1.903 57.803 56.048 -0.247 0.000 1.280 20 H CB -0.056 29.517 29.762 -0.314 0.000 1.370 20 H HN 0.248 nan 8.280 nan 0.000 0.490 21 E N -0.033 120.060 120.200 -0.177 0.000 2.455 21 E HA -0.160 4.190 4.350 0.000 0.000 0.202 21 E C 1.902 178.406 176.600 -0.161 0.000 1.045 21 E CA 0.519 56.796 56.400 -0.205 0.000 0.872 21 E CB 0.061 29.713 29.700 -0.080 0.000 0.792 21 E HN 0.496 nan 8.360 nan 0.000 0.542 22 R N -1.288 119.128 120.500 -0.141 0.000 2.282 22 R HA 0.083 4.424 4.340 0.000 0.000 0.195 22 R C 1.394 177.632 176.300 -0.102 0.000 0.909 22 R CA 0.579 56.614 56.100 -0.107 0.000 1.039 22 R CB 0.985 31.229 30.300 -0.094 0.000 1.015 22 R HN 0.250 nan 8.270 nan 0.000 0.513 23 G N 0.574 109.299 108.800 -0.125 0.000 2.307 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.210 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.210 23 G C 0.236 175.109 174.900 -0.046 0.000 1.005 23 G CA -0.148 44.897 45.100 -0.091 0.000 0.634 23 G HN 0.075 nan 8.290 nan 0.000 0.496 24 V N 2.821 122.710 119.914 -0.042 0.000 2.814 24 V HA 0.341 4.462 4.120 0.000 0.000 0.307 24 V C 0.731 176.836 176.094 0.019 0.000 1.089 24 V CA 1.265 63.557 62.300 -0.014 0.000 1.212 24 V CB 0.942 32.751 31.823 -0.024 0.000 0.912 24 V HN 0.683 nan 8.190 nan 0.000 0.497 25 E N 3.866 124.093 120.200 0.045 0.000 2.145 25 E HA 0.568 4.918 4.350 0.000 0.000 0.270 25 E C -1.286 175.382 176.600 0.112 0.000 0.906 25 E CA -0.854 55.599 56.400 0.088 0.000 0.761 25 E CB 1.788 31.538 29.700 0.082 0.000 1.116 25 E HN 0.305 nan 8.360 nan 0.000 0.408 26 V N 3.404 123.426 119.914 0.180 0.000 2.432 26 V HA 0.220 4.340 4.120 0.000 0.000 0.271 26 V C 0.968 177.166 176.094 0.173 0.000 1.046 26 V CA 0.323 62.751 62.300 0.213 0.000 0.945 26 V CB 0.839 32.891 31.823 0.381 0.000 0.992 26 V HN 0.990 nan 8.190 nan 0.000 0.471 27 A N 5.352 128.258 122.820 0.142 0.000 1.903 27 A HA 0.293 4.613 4.320 0.000 0.000 0.213 27 A C 0.476 178.116 177.584 0.094 0.000 1.185 27 A CA 0.957 53.063 52.037 0.116 0.000 0.628 27 A CB 0.074 19.147 19.000 0.121 0.000 0.830 27 A HN 0.619 nan 8.150 nan 0.000 0.446 28 L N -1.367 119.948 121.223 0.155 0.000 2.393 28 L HA 0.723 5.063 4.340 0.000 0.000 0.260 28 L C -1.528 175.394 176.870 0.087 0.000 1.002 28 L CA -0.636 54.250 54.840 0.075 0.000 0.818 28 L CB 1.941 44.030 42.059 0.051 0.000 1.369 28 L HN 0.186 nan 8.230 nan 0.000 0.412 29 I N 3.478 123.989 120.570 -0.098 0.000 2.497 29 I HA 0.382 4.552 4.170 0.000 0.000 0.284 29 I C -1.095 174.921 176.117 -0.167 0.000 1.060 29 I CA -0.483 60.727 61.300 -0.150 0.000 1.071 29 I CB 1.853 39.539 38.000 -0.522 0.000 1.216 29 I HN 0.681 nan 8.210 nan 0.000 0.442 30 N N 5.289 123.966 118.700 -0.038 0.000 2.405 30 N HA 0.490 5.230 4.740 0.000 0.000 0.299 30 N C -1.344 174.199 175.510 0.055 0.000 1.075 30 N CA -0.116 52.906 53.050 -0.046 0.000 0.884 30 N CB 1.882 40.321 38.487 -0.079 0.000 1.194 30 N HN 0.636 nan 8.380 nan 0.000 0.491 31 D N 1.780 122.198 120.400 0.030 0.000 3.103 31 D HA 0.271 4.911 4.640 0.000 0.000 0.337 31 D C -0.472 175.855 176.300 0.045 0.000 1.356 31 D CA -0.281 53.765 54.000 0.075 0.000 0.951 31 D CB 0.596 41.454 40.800 0.096 0.000 1.438 31 D HN 0.443 nan 8.370 nan 0.000 0.562 32 L N 0.621 121.870 121.223 0.044 0.000 2.857 32 L HA 0.249 4.590 4.340 0.000 0.000 0.249 32 L C 0.804 177.682 176.870 0.013 0.000 1.172 32 L CA 0.147 55.004 54.840 0.028 0.000 0.980 32 L CB 1.113 43.191 42.059 0.031 0.000 1.299 32 L HN 0.168 nan 8.230 nan 0.000 0.535 33 T N -0.684 113.875 114.554 0.009 0.000 2.926 33 T HA 0.331 4.681 4.350 0.000 0.000 0.289 33 T C -1.211 173.475 174.700 -0.023 0.000 1.054 33 T CA -0.690 61.408 62.100 -0.003 0.000 1.015 33 T CB 1.438 70.309 68.868 0.006 0.000 1.167 33 T HN 0.217 nan 8.240 nan 0.000 0.526 34 D N 2.135 122.519 120.400 -0.027 0.000 2.414 34 D HA 0.145 4.786 4.640 0.000 0.000 0.242 34 D C 0.928 177.184 176.300 -0.073 0.000 1.129 34 D CA -0.334 53.646 54.000 -0.033 0.000 0.885 34 D CB 0.337 41.129 40.800 -0.014 0.000 1.198 34 D HN 0.339 nan 8.370 nan 0.000 0.437 35 N N 1.000 119.663 118.700 -0.063 0.000 2.417 35 N HA -0.199 4.542 4.740 0.000 0.000 0.187 35 N C 1.317 176.638 175.510 -0.316 0.000 1.027 35 N CA 0.855 53.839 53.050 -0.111 0.000 0.891 35 N CB -0.198 38.289 38.487 0.001 0.000 0.956 35 N HN 0.612 nan 8.380 nan 0.000 0.442 36 K N 0.393 120.548 120.400 -0.408 0.000 1.985 36 K HA -0.080 4.241 4.320 0.000 0.000 0.210 36 K C 1.497 177.790 176.600 -0.513 0.000 1.047 36 K CA 1.652 57.366 56.287 -0.956 0.000 0.932 36 K CB -0.210 32.074 32.500 -0.359 0.000 0.716 36 K HN 0.057 nan 8.250 nan 0.000 0.439 37 T N 2.242 116.662 114.554 -0.222 0.000 2.759 37 T HA -0.138 4.212 4.350 0.000 0.000 0.269 37 T C 1.818 176.503 174.700 -0.024 0.000 1.042 37 T CA 1.329 63.385 62.100 -0.074 0.000 1.140 37 T CB -0.143 68.708 68.868 -0.029 0.000 0.864 37 T HN 0.174 nan 8.240 nan 0.000 0.455 38 L N 0.594 121.774 121.223 -0.073 0.000 2.046 38 L HA -0.091 4.249 4.340 0.000 0.000 0.208 38 L C 3.087 179.950 176.870 -0.011 0.000 1.077 38 L CA 1.296 56.138 54.840 0.004 0.000 0.747 38 L CB -0.721 41.261 42.059 -0.128 0.000 0.896 38 L HN 0.267 nan 8.230 nan 0.000 0.432 39 A N -0.739 121.989 122.820 -0.152 0.000 1.933 39 A HA -0.292 4.029 4.320 0.000 0.000 0.218 39 A C 2.075 179.644 177.584 -0.025 0.000 1.175 39 A CA 1.905 53.870 52.037 -0.120 0.000 0.628 39 A CB -0.778 18.111 19.000 -0.186 0.000 0.814 39 A HN 0.502 nan 8.150 nan 0.000 0.444 40 H N -0.466 118.555 119.070 -0.082 0.000 2.428 40 H HA 0.136 4.692 4.556 0.000 0.000 0.296 40 H C 1.676 177.066 175.328 0.104 0.000 1.062 40 H CA 1.491 57.566 56.048 0.046 0.000 1.350 40 H CB -0.115 29.673 29.762 0.044 0.000 1.403 40 H HN 0.371 nan 8.280 nan 0.000 0.533 41 L N -0.665 120.602 121.223 0.074 0.000 2.179 41 L HA -0.076 4.264 4.340 0.000 0.000 0.208 41 L C 2.150 179.031 176.870 0.019 0.000 1.096 41 L CA 0.487 55.357 54.840 0.050 0.000 0.779 41 L CB -0.206 41.900 42.059 0.079 0.000 0.922 41 L HN 0.292 nan 8.230 nan 0.000 0.443 42 L N 0.256 121.490 121.223 0.018 0.000 2.044 42 L HA -0.175 4.165 4.340 0.000 0.000 0.205 42 L C 2.571 179.439 176.870 -0.004 0.000 1.075 42 L CA 1.753 56.587 54.840 -0.010 0.000 0.747 42 L CB -0.516 41.498 42.059 -0.074 0.000 0.903 42 L HN 0.093 nan 8.230 nan 0.000 0.435 43 K N -1.089 119.252 120.400 -0.097 0.000 2.001 43 K HA -0.210 4.110 4.320 0.000 0.000 0.214 43 K C -0.320 176.100 176.600 -0.300 0.000 1.050 43 K CA 1.546 57.707 56.287 -0.209 0.000 0.934 43 K CB -0.230 32.041 32.500 -0.381 0.000 0.718 43 K HN 0.267 nan 8.250 nan 0.000 0.443 44 Y N 1.023 121.257 120.300 -0.111 0.000 2.402 44 Y HA 0.236 4.786 4.550 0.000 0.000 0.332 44 Y C -0.647 175.224 175.900 -0.048 0.000 0.960 44 Y CA -1.279 56.762 58.100 -0.099 0.000 1.228 44 Y CB 1.236 39.562 38.460 -0.225 0.000 1.120 44 Y HN 0.040 nan 8.280 nan 0.000 0.491 45 D N 1.445 121.941 120.400 0.160 0.000 2.308 45 D HA 0.181 4.821 4.640 0.000 0.000 0.242 45 D C 0.269 176.618 176.300 0.081 0.000 1.059 45 D CA -0.148 53.931 54.000 0.131 0.000 0.830 45 D CB 1.859 42.775 40.800 0.192 0.000 1.161 45 D HN 0.502 nan 8.370 nan 0.000 0.494 46 S N 1.956 117.682 115.700 0.043 0.000 2.442 46 S HA -0.088 4.382 4.470 0.000 0.000 0.236 46 S C 1.557 176.104 174.600 -0.088 0.000 1.007 46 S CA 1.043 59.239 58.200 -0.006 0.000 0.965 46 S CB 0.255 63.457 63.200 0.003 0.000 0.773 46 S HN 0.574 nan 8.310 nan 0.000 0.504 47 T N -0.298 114.149 114.554 -0.179 0.000 3.056 47 T HA 0.157 4.507 4.350 0.000 0.000 0.241 47 T C 0.586 174.934 174.700 -0.588 0.000 1.006 47 T CA 0.355 62.181 62.100 -0.457 0.000 1.115 47 T CB -0.070 68.358 68.868 -0.734 0.000 0.939 47 T HN 0.413 nan 8.240 nan 0.000 0.462 48 Y N 1.393 121.668 120.300 -0.043 0.000 2.555 48 Y HA 0.504 5.054 4.550 0.000 0.000 0.259 48 Y C 1.515 177.368 175.900 -0.077 0.000 1.179 48 Y CA -0.416 57.612 58.100 -0.120 0.000 1.230 48 Y CB -0.139 38.218 38.460 -0.171 0.000 1.146 48 Y HN 0.348 nan 8.280 nan 0.000 0.526 49 G N 0.966 109.802 108.800 0.060 0.000 2.642 49 G HA2 -0.280 3.680 3.960 0.000 0.000 0.231 49 G HA3 -0.280 3.680 3.960 0.000 0.000 0.231 49 G C -0.354 174.610 174.900 0.107 0.000 1.338 49 G CA -0.680 44.460 45.100 0.066 0.000 0.883 49 G HN 0.296 nan 8.290 nan 0.000 0.570 50 R N -0.835 119.717 120.500 0.087 0.000 2.594 50 R HA 0.401 4.741 4.340 0.000 0.000 0.272 50 R C 0.270 176.622 176.300 0.086 0.000 1.074 50 R CA -0.466 55.674 56.100 0.068 0.000 1.105 50 R CB 0.125 30.444 30.300 0.031 0.000 1.008 50 R HN 0.521 nan 8.270 nan 0.000 0.472 51 F N 6.254 126.193 119.950 -0.019 0.000 2.543 51 F HA 0.134 4.661 4.527 0.000 0.000 0.375 51 F C -1.488 174.338 175.800 0.043 0.000 1.075 51 F CA -1.948 56.076 58.000 0.040 0.000 1.225 51 F CB 0.669 39.698 39.000 0.048 0.000 1.099 51 F HN 0.407 nan 8.300 nan 0.000 0.561 52 P HA 0.287 nan 4.420 nan 0.000 0.259 52 P C -0.172 176.921 177.300 -0.344 0.000 1.635 52 P CA 0.454 63.310 63.100 -0.406 0.000 1.199 52 P CB -0.131 31.350 31.700 -0.365 0.000 1.850 53 G N 1.500 110.292 108.800 -0.014 0.000 2.368 53 G HA2 0.364 4.324 3.960 0.000 0.000 0.302 53 G HA3 0.364 4.324 3.960 0.000 0.000 0.302 53 G C -1.657 173.410 174.900 0.279 0.000 1.329 53 G CA -0.355 44.858 45.100 0.188 0.000 0.935 53 G HN 0.407 nan 8.290 nan 0.000 0.590 54 A N -0.678 122.283 122.820 0.235 0.000 2.328 54 A HA 0.722 5.042 4.320 0.000 0.000 0.284 54 A C -0.036 177.658 177.584 0.184 0.000 1.160 54 A CA -0.349 51.794 52.037 0.178 0.000 0.818 54 A CB 1.074 20.153 19.000 0.132 0.000 1.087 54 A HN 1.659 nan 8.150 nan 0.000 0.504 55 V N 2.689 122.685 119.914 0.137 0.000 2.444 55 V HA 0.720 4.841 4.120 0.000 0.000 0.294 55 V C 0.677 176.868 176.094 0.162 0.000 1.022 55 V CA 0.211 62.572 62.300 0.101 0.000 0.850 55 V CB 1.427 33.258 31.823 0.012 0.000 0.992 55 V HN 1.223 nan 8.190 nan 0.000 0.426 56 G N 3.538 112.475 108.800 0.229 0.000 2.658 56 G HA2 0.859 4.819 3.960 0.000 0.000 0.292 56 G HA3 0.859 4.819 3.960 0.000 0.000 0.292 56 G C -1.685 173.486 174.900 0.452 0.000 1.320 56 G CA -0.676 44.617 45.100 0.321 0.000 0.933 56 G HN 0.964 nan 8.290 nan 0.000 0.476 57 Y N -0.774 119.671 120.300 0.241 0.000 2.641 57 Y HA 0.685 5.235 4.550 0.000 0.000 0.333 57 Y C -1.427 174.574 175.900 0.168 0.000 1.174 57 Y CA -1.402 56.778 58.100 0.133 0.000 1.057 57 Y CB 1.332 39.796 38.460 0.007 0.000 1.322 57 Y HN 0.813 nan 8.280 nan 0.000 0.457 58 D N -0.137 120.303 120.400 0.067 0.000 2.798 58 D HA 0.185 4.825 4.640 0.000 0.000 0.308 58 D C 0.717 177.062 176.300 0.075 0.000 1.187 58 D CA -0.110 53.887 54.000 -0.005 0.000 1.033 58 D CB 0.351 41.204 40.800 0.088 0.000 1.445 58 D HN 0.757 nan 8.370 nan 0.000 0.550 59 E N -0.265 119.960 120.200 0.042 0.000 2.160 59 E HA -0.253 4.097 4.350 0.000 0.000 0.195 59 E C 0.715 177.321 176.600 0.010 0.000 0.991 59 E CA 1.392 57.814 56.400 0.037 0.000 0.810 59 E CB -0.212 29.499 29.700 0.018 0.000 0.742 59 E HN 0.612 nan 8.360 nan 0.000 0.466 60 E N -0.127 120.068 120.200 -0.008 0.000 2.562 60 E HA 0.234 4.584 4.350 0.000 0.000 0.214 60 E C -0.446 176.088 176.600 -0.110 0.000 0.979 60 E CA -0.192 56.179 56.400 -0.049 0.000 1.002 60 E CB 0.617 30.296 29.700 -0.035 0.000 1.048 60 E HN 0.223 nan 8.360 nan 0.000 0.488 61 N N -0.331 118.275 118.700 -0.156 0.000 2.972 61 N HA 0.479 5.220 4.740 0.000 0.000 0.262 61 N C -1.614 173.641 175.510 -0.425 0.000 1.478 61 N CA -0.647 52.191 53.050 -0.354 0.000 0.841 61 N CB 1.995 40.154 38.487 -0.546 0.000 1.512 61 N HN -0.168 nan 8.380 nan 0.000 0.548 62 L N 1.078 121.959 121.223 -0.569 0.000 2.370 62 L HA 0.562 4.902 4.340 0.000 0.000 0.266 62 L C -1.569 174.924 176.870 -0.628 0.000 1.002 62 L CA -0.705 53.857 54.840 -0.464 0.000 0.818 62 L CB 1.578 43.414 42.059 -0.372 0.000 1.325 62 L HN 0.571 nan 8.230 nan 0.000 0.418 63 Y N 1.259 121.560 120.300 0.002 0.000 2.350 63 Y HA 0.446 4.996 4.550 0.000 0.000 0.338 63 Y C -0.231 175.691 175.900 0.037 0.000 0.961 63 Y CA -0.844 57.270 58.100 0.023 0.000 1.100 63 Y CB 2.017 40.493 38.460 0.026 0.000 1.179 63 Y HN 0.048 nan 8.280 nan 0.000 0.454 64 V N 4.071 124.102 119.914 0.194 0.000 2.275 64 V HA 0.214 4.334 4.120 0.000 0.000 0.272 64 V C -0.587 175.634 176.094 0.212 0.000 1.028 64 V CA -0.937 61.466 62.300 0.171 0.000 0.810 64 V CB 0.480 32.384 31.823 0.135 0.000 1.043 64 V HN 0.938 nan 8.190 nan 0.000 0.453 65 D N 4.193 124.715 120.400 0.203 0.000 2.800 65 D HA -0.197 4.443 4.640 0.000 0.000 0.232 65 D C 1.232 177.622 176.300 0.150 0.000 1.137 65 D CA 1.586 55.691 54.000 0.175 0.000 0.718 65 D CB -1.125 39.797 40.800 0.203 0.000 1.084 65 D HN 1.150 nan 8.370 nan 0.000 0.432 66 G N 0.106 109.001 108.800 0.158 0.000 3.586 66 G HA2 -0.376 3.584 3.960 0.000 0.000 0.212 66 G HA3 -0.376 3.584 3.960 0.000 0.000 0.212 66 G C 0.392 175.428 174.900 0.227 0.000 1.411 66 G CA 0.427 45.607 45.100 0.133 0.000 0.898 66 G HN 0.546 nan 8.290 nan 0.000 0.575 67 K N 2.573 123.090 120.400 0.194 0.000 2.476 67 K HA 0.431 4.751 4.320 0.000 0.000 0.273 67 K C 0.668 177.397 176.600 0.215 0.000 1.056 67 K CA 0.990 57.389 56.287 0.186 0.000 1.150 67 K CB 0.025 32.625 32.500 0.168 0.000 0.838 67 K HN 1.146 nan 8.250 nan 0.000 0.486 68 A N 5.221 128.160 122.820 0.198 0.000 2.302 68 A HA 0.609 4.930 4.320 0.000 0.000 0.285 68 A C -0.406 177.147 177.584 -0.051 0.000 1.105 68 A CA -0.590 51.474 52.037 0.044 0.000 0.816 68 A CB 0.307 19.369 19.000 0.103 0.000 1.067 68 A HN 0.743 nan 8.150 nan 0.000 0.489 69 I N 1.888 122.342 120.570 -0.193 0.000 2.512 69 I HA 0.297 4.467 4.170 0.000 0.000 0.287 69 I C -0.084 175.905 176.117 -0.214 0.000 1.069 69 I CA -0.905 60.310 61.300 -0.141 0.000 1.056 69 I CB 1.678 39.597 38.000 -0.134 0.000 1.229 69 I HN 0.555 nan 8.210 nan 0.000 0.429 70 R N 3.918 124.330 120.500 -0.146 0.000 2.522 70 R HA 0.452 4.792 4.340 0.000 0.000 0.284 70 R C -0.333 175.845 176.300 -0.203 0.000 1.032 70 R CA -0.051 55.953 56.100 -0.159 0.000 1.049 70 R CB 0.995 31.227 30.300 -0.114 0.000 0.956 70 R HN 0.776 nan 8.270 nan 0.000 0.422 71 A N 3.029 125.721 122.820 -0.214 0.000 2.363 71 A HA 0.394 4.715 4.320 0.000 0.000 0.296 71 A C 0.117 177.595 177.584 -0.175 0.000 1.237 71 A CA -0.642 51.254 52.037 -0.236 0.000 0.773 71 A CB 0.836 19.670 19.000 -0.277 0.000 1.153 71 A HN 0.719 nan 8.150 nan 0.000 0.473 72 T N -1.175 113.275 114.554 -0.174 0.000 2.948 72 T HA 0.758 5.108 4.350 0.000 0.000 0.285 72 T C 0.147 174.785 174.700 -0.104 0.000 1.019 72 T CA -0.129 61.887 62.100 -0.140 0.000 1.013 72 T CB 1.943 70.706 68.868 -0.175 0.000 1.117 72 T HN 1.480 nan 8.240 nan 0.000 0.533 73 A N 1.493 124.269 122.820 -0.075 0.000 3.129 73 A HA 0.568 4.888 4.320 0.000 0.000 0.282 73 A C -0.062 177.504 177.584 -0.029 0.000 0.948 73 A CA -0.722 51.291 52.037 -0.040 0.000 1.027 73 A CB -0.529 18.453 19.000 -0.030 0.000 1.123 73 A HN 0.790 nan 8.150 nan 0.000 0.485 74 I N 1.167 121.713 120.570 -0.039 0.000 2.297 74 I HA 0.145 4.316 4.170 0.000 0.000 0.291 74 I C 1.341 177.473 176.117 0.025 0.000 1.033 74 I CA -0.430 60.852 61.300 -0.030 0.000 1.253 74 I CB 1.572 39.525 38.000 -0.079 0.000 1.396 74 I HN 0.563 nan 8.210 nan 0.000 0.476 75 K N 2.773 123.200 120.400 0.046 0.000 2.487 75 K HA 0.056 4.376 4.320 0.000 0.000 0.192 75 K C -0.144 176.539 176.600 0.139 0.000 1.027 75 K CA 0.238 56.589 56.287 0.106 0.000 1.054 75 K CB 0.067 32.617 32.500 0.083 0.000 0.824 75 K HN 0.474 nan 8.250 nan 0.000 0.510 76 D N 1.134 121.567 120.400 0.054 0.000 2.461 76 D HA 0.230 4.870 4.640 0.000 0.000 0.240 76 D C -1.990 174.258 176.300 -0.086 0.000 1.094 76 D CA -2.651 51.346 54.000 -0.005 0.000 0.868 76 D CB 1.873 42.661 40.800 -0.019 0.000 1.062 76 D HN -0.219 nan 8.370 nan 0.000 0.530 77 P HA -0.270 nan 4.420 nan 0.000 0.218 77 P C 1.206 178.412 177.300 -0.157 0.000 1.165 77 P CA 1.261 64.177 63.100 -0.307 0.000 0.922 77 P CB 0.203 31.404 31.700 -0.832 0.000 0.794 78 R N 0.502 120.902 120.500 -0.166 0.000 2.211 78 R HA -0.159 4.181 4.340 0.000 0.000 0.240 78 R C 1.422 177.691 176.300 -0.052 0.000 1.144 78 R CA 1.566 57.619 56.100 -0.079 0.000 0.992 78 R CB -1.009 29.244 30.300 -0.078 0.000 0.869 78 R HN 0.297 nan 8.270 nan 0.000 0.462 79 E N -0.395 119.760 120.200 -0.075 0.000 2.419 79 E HA 0.119 4.469 4.350 0.000 0.000 0.190 79 E C -0.418 176.099 176.600 -0.139 0.000 1.040 79 E CA -0.173 56.177 56.400 -0.082 0.000 0.900 79 E CB 0.249 29.909 29.700 -0.066 0.000 1.054 79 E HN 0.340 nan 8.360 nan 0.000 0.462 80 I N 1.793 122.241 120.570 -0.203 0.000 2.331 80 I HA 0.148 4.318 4.170 0.000 0.000 0.292 80 I C -2.028 173.798 176.117 -0.485 0.000 0.998 80 I CA -2.520 58.505 61.300 -0.458 0.000 1.267 80 I CB 1.376 38.903 38.000 -0.788 0.000 1.386 80 I HN -0.262 nan 8.210 nan 0.000 0.476 81 P HA -0.067 nan 4.420 nan 0.000 0.290 81 P C 0.356 177.575 177.300 -0.135 0.000 1.584 81 P CA 0.520 63.491 63.100 -0.214 0.000 0.813 81 P CB -0.396 31.199 31.700 -0.175 0.000 1.775 82 W N 0.650 121.960 121.300 0.016 0.000 2.387 82 W HA -0.217 4.443 4.660 0.000 0.000 0.272 82 W C 2.117 178.640 176.519 0.008 0.000 1.224 82 W CA 0.439 57.792 57.345 0.013 0.000 1.210 82 W CB -0.422 29.054 29.460 0.026 0.000 1.125 82 W HN 0.167 nan 8.180 nan 0.000 0.572 83 K N 1.288 121.801 120.400 0.189 0.000 1.975 83 K HA -0.204 4.117 4.320 0.000 0.000 0.210 83 K C 1.583 178.229 176.600 0.076 0.000 1.041 83 K CA 1.639 57.994 56.287 0.114 0.000 0.942 83 K CB -1.339 31.204 32.500 0.072 0.000 0.729 83 K HN 0.240 nan 8.250 nan 0.000 0.439 84 Q N 0.215 120.040 119.800 0.042 0.000 2.362 84 Q HA 0.210 4.550 4.340 0.000 0.000 0.215 84 Q C 0.575 176.593 176.000 0.030 0.000 0.944 84 Q CA 0.524 56.342 55.803 0.025 0.000 0.964 84 Q CB 0.196 28.935 28.738 0.002 0.000 0.998 84 Q HN 0.475 nan 8.270 nan 0.000 0.488 85 A N -0.018 122.839 122.820 0.061 0.000 2.606 85 A HA 0.506 4.826 4.320 0.000 0.000 0.230 85 A C 1.303 178.943 177.584 0.093 0.000 1.279 85 A CA 0.157 52.237 52.037 0.072 0.000 1.010 85 A CB 0.344 19.396 19.000 0.086 0.000 1.271 85 A HN 0.589 nan 8.150 nan 0.000 0.584 86 G N -0.035 108.823 108.800 0.096 0.000 2.225 86 G HA2 -0.174 3.786 3.960 0.000 0.000 0.267 86 G HA3 -0.174 3.786 3.960 0.000 0.000 0.267 86 G C 0.153 175.108 174.900 0.092 0.000 1.024 86 G CA 0.310 45.460 45.100 0.082 0.000 0.784 86 G HN 0.989 nan 8.290 nan 0.000 0.507 87 V N 0.569 120.571 119.914 0.146 0.000 2.415 87 V HA 0.487 4.607 4.120 0.000 0.000 0.267 87 V C 1.743 177.842 176.094 0.009 0.000 1.042 87 V CA 0.892 63.261 62.300 0.114 0.000 1.000 87 V CB 0.806 32.797 31.823 0.280 0.000 1.015 87 V HN 0.481 nan 8.190 nan 0.000 0.478 88 G N 4.564 113.347 108.800 -0.029 0.000 2.447 88 G HA2 0.070 4.030 3.960 0.000 0.000 0.211 88 G HA3 0.070 4.030 3.960 0.000 0.000 0.211 88 G C 0.454 175.282 174.900 -0.120 0.000 1.184 88 G CA 0.262 45.331 45.100 -0.053 0.000 0.813 88 G HN 0.526 nan 8.290 nan 0.000 0.540 89 V N 1.353 121.188 119.914 -0.132 0.000 2.394 89 V HA 0.512 4.632 4.120 0.000 0.000 0.282 89 V C -0.407 175.509 176.094 -0.298 0.000 1.031 89 V CA -0.776 61.422 62.300 -0.169 0.000 0.881 89 V CB 1.642 33.405 31.823 -0.099 0.000 0.982 89 V HN 0.006 nan 8.190 nan 0.000 0.451 90 V N 5.314 124.982 119.914 -0.410 0.000 2.435 90 V HA 0.383 4.503 4.120 0.000 0.000 0.290 90 V C -0.034 175.852 176.094 -0.346 0.000 1.030 90 V CA -0.613 61.323 62.300 -0.607 0.000 0.881 90 V CB 2.081 33.259 31.823 -1.075 0.000 0.983 90 V HN 0.630 nan 8.190 nan 0.000 0.445 91 V N 3.874 123.646 119.914 -0.237 0.000 2.304 91 V HA 0.263 4.383 4.120 0.000 0.000 0.262 91 V C 0.233 176.307 176.094 -0.033 0.000 1.061 91 V CA -0.506 61.742 62.300 -0.087 0.000 0.872 91 V CB 1.005 32.822 31.823 -0.010 0.000 1.077 91 V HN 0.932 nan 8.190 nan 0.000 0.480 92 E N 4.144 124.339 120.200 -0.007 0.000 2.003 92 E HA 0.194 4.544 4.350 0.000 0.000 0.279 92 E C 0.688 177.385 176.600 0.161 0.000 1.132 92 E CA 0.023 56.500 56.400 0.128 0.000 0.888 92 E CB 0.536 30.372 29.700 0.226 0.000 1.056 92 E HN 0.670 nan 8.360 nan 0.000 0.399 93 S N 1.384 117.186 115.700 0.170 0.000 2.809 93 S HA 0.032 4.502 4.470 0.000 0.000 0.248 93 S C 1.046 175.719 174.600 0.122 0.000 1.071 93 S CA 0.021 58.306 58.200 0.142 0.000 1.059 93 S CB -0.129 63.150 63.200 0.132 0.000 0.923 93 S HN 0.455 nan 8.310 nan 0.000 0.516 94 T N -2.105 112.526 114.554 0.128 0.000 3.067 94 T HA 0.357 4.708 4.350 0.000 0.000 0.261 94 T C 1.800 176.481 174.700 -0.031 0.000 1.110 94 T CA 1.021 63.153 62.100 0.053 0.000 1.113 94 T CB -0.644 68.239 68.868 0.025 0.000 0.917 94 T HN 1.398 nan 8.240 nan 0.000 0.499 95 G N 0.112 108.901 108.800 -0.019 0.000 2.162 95 G HA2 -0.249 3.712 3.960 0.000 0.000 0.260 95 G HA3 -0.249 3.712 3.960 0.000 0.000 0.260 95 G C 0.678 175.501 174.900 -0.127 0.000 0.976 95 G CA 0.274 45.347 45.100 -0.043 0.000 0.655 95 G HN 0.692 nan 8.290 nan 0.000 0.533 96 V N -0.783 118.957 119.914 -0.290 0.000 3.556 96 V HA 0.404 4.525 4.120 0.000 0.000 0.287 96 V C 0.320 176.058 176.094 -0.594 0.000 1.422 96 V CA 0.512 62.511 62.300 -0.502 0.000 1.038 96 V CB 0.029 31.413 31.823 -0.732 0.000 0.850 96 V HN 0.261 nan 8.190 nan 0.000 0.437 97 F N 0.587 120.577 119.950 0.067 0.000 2.597 97 F HA 0.275 4.802 4.527 0.001 0.000 0.336 97 F C 1.475 177.317 175.800 0.070 0.000 1.432 97 F CA -0.706 57.333 58.000 0.065 0.000 1.120 97 F CB -0.048 39.003 39.000 0.085 0.000 1.253 97 F HN 0.011 nan 8.300 nan 0.000 0.546 98 T N -2.864 111.782 114.554 0.153 0.000 3.380 98 T HA 0.070 4.421 4.350 0.000 0.000 0.250 98 T C -0.082 174.680 174.700 0.104 0.000 1.082 98 T CA -0.095 62.073 62.100 0.113 0.000 0.968 98 T CB -0.540 68.364 68.868 0.060 0.000 1.027 98 T HN 0.363 nan 8.240 nan 0.000 0.575 99 D N -0.478 119.998 120.400 0.127 0.000 2.855 99 D HA 0.273 4.913 4.640 0.000 0.000 0.241 99 D C 1.140 177.497 176.300 0.094 0.000 1.277 99 D CA -0.681 53.375 54.000 0.094 0.000 0.918 99 D CB 1.309 42.154 40.800 0.075 0.000 1.462 99 D HN 0.050 nan 8.370 nan 0.000 0.559 100 G N 2.365 111.211 108.800 0.077 0.000 2.550 100 G HA2 -0.403 3.557 3.960 0.000 0.000 0.222 100 G HA3 -0.403 3.557 3.960 0.000 0.000 0.222 100 G C 1.038 175.968 174.900 0.050 0.000 1.113 100 G CA 1.293 46.434 45.100 0.068 0.000 0.748 100 G HN 0.717 nan 8.290 nan 0.000 0.585 101 E N -0.121 120.108 120.200 0.048 0.000 2.171 101 E HA -0.201 4.149 4.350 0.000 0.000 0.197 101 E C 2.281 178.895 176.600 0.023 0.000 0.997 101 E CA 1.457 57.878 56.400 0.035 0.000 0.810 101 E CB -0.105 29.618 29.700 0.038 0.000 0.738 101 E HN 0.512 nan 8.360 nan 0.000 0.467 102 K N -1.283 119.138 120.400 0.036 0.000 2.329 102 K HA 0.209 4.530 4.320 0.000 0.000 0.198 102 K C 1.805 178.348 176.600 -0.095 0.000 1.085 102 K CA 0.519 56.806 56.287 -0.001 0.000 0.961 102 K CB 0.324 32.890 32.500 0.111 0.000 0.971 102 K HN 0.071 nan 8.250 nan 0.000 0.502 103 A N 0.981 123.800 122.820 -0.001 0.000 2.216 103 A HA -0.084 4.236 4.320 0.000 0.000 0.214 103 A C 1.793 179.371 177.584 -0.010 0.000 1.160 103 A CA 0.958 52.995 52.037 0.001 0.000 0.725 103 A CB -0.271 18.826 19.000 0.163 0.000 0.784 103 A HN 0.120 nan 8.150 nan 0.000 0.472 104 R N -0.326 120.164 120.500 -0.017 0.000 2.189 104 R HA 0.025 4.365 4.340 0.000 0.000 0.223 104 R C 2.188 178.469 176.300 -0.032 0.000 1.092 104 R CA 1.069 57.171 56.100 0.003 0.000 0.989 104 R CB -0.476 29.829 30.300 0.008 0.000 0.876 104 R HN 0.472 nan 8.270 nan 0.000 0.457 105 A N 0.086 122.830 122.820 -0.127 0.000 2.032 105 A HA -0.228 4.092 4.320 0.000 0.000 0.221 105 A C 1.409 178.936 177.584 -0.095 0.000 1.165 105 A CA 1.633 53.572 52.037 -0.163 0.000 0.645 105 A CB -0.666 18.151 19.000 -0.306 0.000 0.807 105 A HN 0.369 nan 8.150 nan 0.000 0.453 106 H N -0.559 118.519 119.070 0.014 0.000 2.457 106 H HA 0.028 4.584 4.556 0.000 0.000 0.294 106 H C 1.970 177.322 175.328 0.040 0.000 1.064 106 H CA 1.437 57.531 56.048 0.076 0.000 1.330 106 H CB -0.150 29.581 29.762 -0.052 0.000 1.395 106 H HN 0.483 nan 8.280 nan 0.000 0.541 107 L N 0.662 121.952 121.223 0.111 0.000 2.068 107 L HA -0.086 4.254 4.340 0.000 0.000 0.204 107 L C 1.707 178.610 176.870 0.054 0.000 1.076 107 L CA 0.942 55.814 54.840 0.052 0.000 0.753 107 L CB -0.312 41.757 42.059 0.016 0.000 0.910 107 L HN 0.274 nan 8.230 nan 0.000 0.439 108 E N 0.698 120.922 120.200 0.040 0.000 2.528 108 E HA 0.139 4.489 4.350 0.000 0.000 0.237 108 E C 0.607 177.237 176.600 0.050 0.000 1.408 108 E CA 0.491 56.908 56.400 0.029 0.000 1.571 108 E CB 0.126 29.829 29.700 0.005 0.000 1.395 108 E HN 0.363 nan 8.360 nan 0.000 0.438 109 A N -0.108 122.772 122.820 0.101 0.000 2.709 109 A HA 0.520 4.840 4.320 0.000 0.000 0.212 109 A C 1.035 178.732 177.584 0.188 0.000 1.280 109 A CA 0.058 52.175 52.037 0.133 0.000 1.034 109 A CB 0.643 19.749 19.000 0.177 0.000 1.255 109 A HN 0.568 nan 8.150 nan 0.000 0.547 110 G N 0.020 108.914 108.800 0.157 0.000 3.145 110 G HA2 0.394 4.354 3.960 0.000 0.000 0.195 110 G HA3 0.394 4.354 3.960 0.000 0.000 0.195 110 G C 0.816 175.772 174.900 0.093 0.000 2.278 110 G CA 0.490 45.679 45.100 0.148 0.000 1.441 110 G HN 1.853 nan 8.290 nan 0.000 0.452 111 A N 0.754 123.619 122.820 0.076 0.000 2.624 111 A HA 0.401 4.721 4.320 0.000 0.000 0.231 111 A C 1.285 178.839 177.584 -0.051 0.000 1.034 111 A CA 1.629 53.620 52.037 -0.078 0.000 0.754 111 A CB 0.233 19.058 19.000 -0.292 0.000 0.953 111 A HN 0.402 nan 8.150 nan 0.000 0.509 112 K N 0.214 120.578 120.400 -0.060 0.000 2.360 112 K HA 0.152 4.472 4.320 0.000 0.000 0.196 112 K C -0.228 176.359 176.600 -0.022 0.000 1.049 112 K CA 0.715 56.972 56.287 -0.050 0.000 1.049 112 K CB 0.404 32.886 32.500 -0.029 0.000 0.881 112 K HN 0.627 nan 8.250 nan 0.000 0.542 113 K N 0.694 121.079 120.400 -0.024 0.000 2.550 113 K HA 0.342 4.662 4.320 0.000 0.000 0.252 113 K C -1.249 175.321 176.600 -0.050 0.000 0.943 113 K CA -0.586 55.718 56.287 0.029 0.000 0.806 113 K CB 2.750 35.288 32.500 0.062 0.000 1.289 113 K HN -0.310 nan 8.250 nan 0.000 0.435 114 V N 4.233 124.143 119.914 -0.007 0.000 2.531 114 V HA 0.506 4.626 4.120 0.000 0.000 0.301 114 V C -0.133 175.949 176.094 -0.020 0.000 1.034 114 V CA -0.801 61.468 62.300 -0.052 0.000 0.865 114 V CB 1.851 33.678 31.823 0.008 0.000 0.995 114 V HN 0.609 nan 8.190 nan 0.000 0.424 115 I N 5.783 126.319 120.570 -0.055 0.000 2.328 115 I HA 0.427 4.597 4.170 0.000 0.000 0.287 115 I C -0.315 175.809 176.117 0.012 0.000 1.012 115 I CA -0.305 60.975 61.300 -0.033 0.000 1.195 115 I CB 1.367 39.325 38.000 -0.069 0.000 1.350 115 I HN 0.450 nan 8.210 nan 0.000 0.464 116 I N 6.015 126.616 120.570 0.050 0.000 2.337 116 I HA 0.071 4.241 4.170 0.000 0.000 0.291 116 I C 0.881 177.067 176.117 0.116 0.000 1.046 116 I CA -0.215 61.142 61.300 0.096 0.000 1.324 116 I CB 1.089 39.151 38.000 0.105 0.000 1.409 116 I HN 0.576 nan 8.210 nan 0.000 0.494 117 T N 3.606 118.250 114.554 0.150 0.000 4.098 117 T HA 0.676 5.026 4.350 0.000 0.000 0.291 117 T C -0.041 174.797 174.700 0.229 0.000 1.440 117 T CA -0.452 61.808 62.100 0.268 0.000 1.164 117 T CB -0.243 68.805 68.868 0.300 0.000 1.313 117 T HN 0.789 nan 8.240 nan 0.000 0.951 118 A N 2.389 125.318 122.820 0.180 0.000 2.479 118 A HA 0.580 4.900 4.320 0.000 0.000 0.297 118 A C -3.312 174.313 177.584 0.069 0.000 0.967 118 A CA -1.525 50.553 52.037 0.068 0.000 0.606 118 A CB -0.079 18.940 19.000 0.032 0.000 1.382 118 A HN 0.274 nan 8.150 nan 0.000 0.457 119 P HA 0.382 nan 4.420 nan 0.000 0.259 119 P C 0.169 177.491 177.300 0.038 0.000 1.211 119 P CA 1.101 64.220 63.100 0.032 0.000 0.810 119 P CB 0.615 32.320 31.700 0.008 0.000 0.815 120 A N 4.310 127.158 122.820 0.046 0.000 2.301 120 A HA 0.668 4.988 4.320 0.000 0.000 0.287 120 A C 0.010 177.617 177.584 0.039 0.000 1.274 120 A CA -0.120 51.947 52.037 0.050 0.000 0.865 120 A CB 0.570 19.604 19.000 0.057 0.000 1.324 120 A HN 0.431 nan 8.150 nan 0.000 0.508 121 K N -0.310 120.116 120.400 0.043 0.000 2.550 121 K HA 0.320 4.641 4.320 0.000 0.000 0.252 121 K C -0.934 175.689 176.600 0.038 0.000 0.943 121 K CA -0.483 55.825 56.287 0.035 0.000 0.806 121 K CB 0.702 33.223 32.500 0.035 0.000 1.289 121 K HN 0.721 nan 8.250 nan 0.000 0.435 122 N N 1.412 120.130 118.700 0.030 0.000 2.782 122 N HA -0.171 4.569 4.740 0.000 0.000 0.251 122 N C -0.375 175.156 175.510 0.034 0.000 1.101 122 N CA 1.536 54.604 53.050 0.031 0.000 0.764 122 N CB -0.695 37.814 38.487 0.036 0.000 1.122 122 N HN 0.864 nan 8.380 nan 0.000 0.561 123 E N 0.817 121.034 120.200 0.028 0.000 2.322 123 E HA 0.224 4.574 4.350 0.000 0.000 0.257 123 E C 0.286 176.887 176.600 0.001 0.000 1.155 123 E CA -0.070 56.346 56.400 0.026 0.000 0.936 123 E CB 0.661 30.375 29.700 0.024 0.000 1.130 123 E HN -0.130 nan 8.360 nan 0.000 0.465 124 D N -0.002 120.390 120.400 -0.014 0.000 2.162 124 D HA 0.215 4.855 4.640 0.000 0.000 0.205 124 D C 0.320 176.487 176.300 -0.221 0.000 0.964 124 D CA 0.864 54.817 54.000 -0.078 0.000 0.847 124 D CB 0.408 41.184 40.800 -0.041 0.000 0.988 124 D HN 0.410 nan 8.370 nan 0.000 0.480 125 I N -0.091 120.361 120.570 -0.197 0.000 2.715 125 I HA 0.067 4.237 4.170 0.000 0.000 0.288 125 I C -1.483 174.581 176.117 -0.088 0.000 1.371 125 I CA -0.197 60.977 61.300 -0.211 0.000 1.056 125 I CB 2.019 39.754 38.000 -0.442 0.000 1.339 125 I HN -0.327 nan 8.210 nan 0.000 0.425 126 T N 6.547 121.075 114.554 -0.044 0.000 2.743 126 T HA 0.421 4.771 4.350 0.000 0.000 0.293 126 T C -0.666 174.035 174.700 0.002 0.000 0.945 126 T CA -0.128 61.968 62.100 -0.007 0.000 1.030 126 T CB 1.283 70.159 68.868 0.013 0.000 0.912 126 T HN 0.346 nan 8.240 nan 0.000 0.483 127 V N 4.958 124.874 119.914 0.003 0.000 2.769 127 V HA 0.721 4.841 4.120 0.000 0.000 0.312 127 V C -1.006 175.096 176.094 0.013 0.000 1.061 127 V CA -0.570 61.740 62.300 0.017 0.000 0.931 127 V CB 2.057 33.887 31.823 0.012 0.000 1.010 127 V HN 0.619 nan 8.190 nan 0.000 0.433 128 V N 7.568 127.499 119.914 0.029 0.000 2.340 128 V HA 0.373 4.493 4.120 0.000 0.000 0.277 128 V C 0.050 176.138 176.094 -0.010 0.000 1.017 128 V CA -0.577 61.731 62.300 0.012 0.000 0.820 128 V CB 1.210 33.054 31.823 0.035 0.000 1.028 128 V HN 0.804 nan 8.190 nan 0.000 0.436 129 L N 4.958 126.128 121.223 -0.088 0.000 2.737 129 L HA 0.197 4.537 4.340 0.000 0.000 0.279 129 L C 1.492 178.230 176.870 -0.221 0.000 1.200 129 L CA 1.605 56.302 54.840 -0.238 0.000 0.952 129 L CB -0.328 41.568 42.059 -0.273 0.000 1.240 129 L HN 0.957 nan 8.230 nan 0.000 0.486 130 G N 2.050 110.686 108.800 -0.273 0.000 2.195 130 G HA2 -0.220 3.740 3.960 0.000 0.000 0.224 130 G HA3 -0.220 3.740 3.960 0.000 0.000 0.224 130 G C 0.420 175.372 174.900 0.087 0.000 0.990 130 G CA 0.081 45.143 45.100 -0.064 0.000 0.639 130 G HN 0.442 nan 8.290 nan 0.000 0.514 131 V N 0.465 120.451 119.914 0.120 0.000 2.996 131 V HA 0.274 4.394 4.120 0.000 0.000 0.235 131 V C 1.079 177.248 176.094 0.124 0.000 1.205 131 V CA 1.543 63.903 62.300 0.100 0.000 1.225 131 V CB 0.545 32.405 31.823 0.061 0.000 0.995 131 V HN 0.741 nan 8.190 nan 0.000 0.484 132 N N 0.172 118.969 118.700 0.162 0.000 2.577 132 N HA -0.000 4.740 4.740 0.000 0.000 0.285 132 N C 0.868 176.466 175.510 0.146 0.000 1.658 132 N CA -0.040 53.080 53.050 0.118 0.000 0.865 132 N CB -0.620 37.910 38.487 0.073 0.000 1.419 132 N HN 0.600 nan 8.380 nan 0.000 0.495 133 H N -0.186 118.903 119.070 0.032 0.000 2.415 133 H HA 0.204 4.761 4.556 0.000 0.000 0.297 133 H C 0.615 175.997 175.328 0.090 0.000 1.048 133 H CA 0.689 56.763 56.048 0.043 0.000 1.365 133 H CB -0.094 29.669 29.762 0.003 0.000 1.421 133 H HN 0.287 nan 8.280 nan 0.000 0.533 134 E N 0.757 120.610 120.200 -0.579 0.000 2.455 134 E HA -0.157 4.193 4.350 0.000 0.000 0.202 134 E C 1.493 178.038 176.600 -0.091 0.000 1.045 134 E CA 0.341 56.528 56.400 -0.354 0.000 0.872 134 E CB 0.019 29.491 29.700 -0.379 0.000 0.792 134 E HN 0.553 nan 8.360 nan 0.000 0.542 135 Q N 0.348 120.144 119.800 -0.007 0.000 2.228 135 Q HA -0.022 4.318 4.340 0.000 0.000 0.211 135 Q C -0.874 175.242 176.000 0.194 0.000 0.890 135 Q CA -0.294 55.548 55.803 0.066 0.000 0.953 135 Q CB 0.236 29.015 28.738 0.067 0.000 1.053 135 Q HN 0.181 nan 8.270 nan 0.000 0.471 136 Y N 0.739 121.071 120.300 0.054 0.000 2.326 136 Y HA 0.230 4.780 4.550 0.000 0.000 0.337 136 Y C -0.974 174.889 175.900 -0.063 0.000 1.023 136 Y CA -1.247 56.930 58.100 0.128 0.000 1.143 136 Y CB 1.000 39.526 38.460 0.109 0.000 1.183 136 Y HN -0.039 nan 8.280 nan 0.000 0.485 137 D N 9.410 129.282 120.400 -0.880 0.000 2.454 137 D HA 0.221 4.862 4.640 0.000 0.000 0.225 137 D C -1.943 173.630 176.300 -1.211 0.000 1.081 137 D CA -2.127 51.266 54.000 -1.010 0.000 0.864 137 D CB 1.931 42.166 40.800 -0.942 0.000 1.040 137 D HN 0.399 nan 8.370 nan 0.000 0.517 138 P HA -0.157 nan 4.420 nan 0.000 0.219 138 P C 1.047 178.143 177.300 -0.340 0.000 1.146 138 P CA 0.731 63.443 63.100 -0.647 0.000 0.808 138 P CB 0.425 31.930 31.700 -0.325 0.000 0.779 139 A N 0.555 123.170 122.820 -0.341 0.000 1.897 139 A HA -0.112 4.208 4.320 0.000 0.000 0.215 139 A C 2.262 179.695 177.584 -0.252 0.000 1.181 139 A CA 1.359 53.291 52.037 -0.175 0.000 0.620 139 A CB -0.650 18.260 19.000 -0.150 0.000 0.821 139 A HN 0.144 nan 8.150 nan 0.000 0.443 140 K N -0.676 119.460 120.400 -0.441 0.000 2.099 140 K HA 0.071 4.392 4.320 0.000 0.000 0.203 140 K C 0.027 176.358 176.600 -0.450 0.000 1.047 140 K CA 0.301 56.382 56.287 -0.343 0.000 0.963 140 K CB -0.217 32.130 32.500 -0.255 0.000 0.759 140 K HN 0.675 nan 8.250 nan 0.000 0.451 141 H N 0.153 118.913 119.070 -0.516 0.000 2.652 141 H HA 0.116 4.672 4.556 0.000 0.000 0.349 141 H C 0.543 175.551 175.328 -0.533 0.000 1.099 141 H CA -0.320 55.531 56.048 -0.328 0.000 1.417 141 H CB 0.756 30.535 29.762 0.028 0.000 1.457 141 H HN 0.243 nan 8.280 nan 0.000 0.568 142 H N 1.235 120.445 119.070 0.234 0.000 3.840 142 H HA 0.189 4.746 4.556 0.001 0.000 0.253 142 H C -0.125 175.265 175.328 0.104 0.000 1.059 142 H CA 0.139 56.279 56.048 0.153 0.000 1.141 142 H CB 1.303 31.121 29.762 0.094 0.000 1.385 142 H HN 0.440 nan 8.280 nan 0.000 0.744 143 I N 3.142 123.834 120.570 0.204 0.000 2.405 143 I HA 0.178 4.348 4.170 0.000 0.000 0.280 143 I C -0.887 175.271 176.117 0.069 0.000 1.027 143 I CA -0.471 60.900 61.300 0.118 0.000 1.161 143 I CB 1.041 39.105 38.000 0.107 0.000 1.300 143 I HN -0.162 nan 8.210 nan 0.000 0.463 144 L N 4.855 126.106 121.223 0.046 0.000 2.376 144 L HA 0.613 4.953 4.340 0.000 0.000 0.267 144 L C 0.228 177.104 176.870 0.011 0.000 1.035 144 L CA -0.476 54.366 54.840 0.004 0.000 0.800 144 L CB 1.441 43.475 42.059 -0.042 0.000 1.290 144 L HN 0.435 nan 8.230 nan 0.000 0.462 145 S N -0.661 115.041 115.700 0.003 0.000 2.540 145 S HA 0.410 4.880 4.470 0.000 0.000 0.275 145 S C -0.330 174.286 174.600 0.026 0.000 1.123 145 S CA -0.619 57.601 58.200 0.034 0.000 0.907 145 S CB 1.149 64.376 63.200 0.044 0.000 1.081 145 S HN 0.586 nan 8.310 nan 0.000 0.476 146 N N 2.232 120.969 118.700 0.063 0.000 2.276 146 N HA 0.371 5.111 4.740 0.000 0.000 0.212 146 N C 0.814 176.424 175.510 0.166 0.000 1.127 146 N CA 0.798 53.870 53.050 0.037 0.000 0.834 146 N CB 0.096 38.522 38.487 -0.101 0.000 1.014 146 N HN 1.012 nan 8.380 nan 0.000 0.491 147 A N 0.056 122.967 122.820 0.153 0.000 5.691 147 A HA -0.218 4.102 4.320 0.000 0.000 0.271 147 A C 0.215 177.914 177.584 0.192 0.000 2.133 147 A CA 0.866 52.990 52.037 0.145 0.000 0.713 147 A CB -1.987 17.085 19.000 0.120 0.000 1.115 147 A HN 0.661 nan 8.150 nan 0.000 0.356 148 S N -1.848 113.930 115.700 0.131 0.000 2.671 148 S HA 0.546 5.017 4.470 0.000 0.000 0.299 148 S C 1.196 175.824 174.600 0.046 0.000 1.116 148 S CA 0.243 58.432 58.200 -0.018 0.000 0.912 148 S CB 1.082 64.250 63.200 -0.053 0.000 1.130 148 S HN 2.391 nan 8.310 nan 0.000 0.501 149 C N 0.045 119.284 119.300 -0.101 0.000 2.422 149 C HA 0.003 4.463 4.460 0.000 0.000 0.279 149 C C 2.427 177.460 174.990 0.072 0.000 1.305 149 C CA 1.234 60.353 59.018 0.168 0.000 1.757 149 C CB -2.282 25.629 27.740 0.284 0.000 1.962 149 C HN 0.907 nan 8.230 nan 0.000 0.499 150 T N 1.310 115.892 114.554 0.047 0.000 2.812 150 T HA -0.107 4.243 4.350 0.000 0.000 0.264 150 T C 1.889 176.523 174.700 -0.110 0.000 1.042 150 T CA 2.226 64.279 62.100 -0.078 0.000 1.140 150 T CB -0.716 68.167 68.868 0.025 0.000 0.870 150 T HN 0.664 nan 8.240 nan 0.000 0.445 151 T N 2.670 117.211 114.554 -0.022 0.000 2.684 151 T HA -0.122 4.228 4.350 0.000 0.000 0.267 151 T C 1.943 176.652 174.700 0.015 0.000 1.036 151 T CA 0.979 63.090 62.100 0.017 0.000 1.148 151 T CB -0.426 68.469 68.868 0.046 0.000 0.863 151 T HN 0.361 nan 8.240 nan 0.000 0.436 152 N N 1.041 119.758 118.700 0.028 0.000 2.443 152 N HA -0.075 4.666 4.740 0.000 0.000 0.184 152 N C 2.049 177.536 175.510 -0.039 0.000 1.037 152 N CA 1.316 54.384 53.050 0.030 0.000 0.896 152 N CB -0.067 38.488 38.487 0.113 0.000 0.959 152 N HN 0.557 nan 8.380 nan 0.000 0.442 153 S N -0.337 115.257 115.700 -0.176 0.000 2.475 153 S HA 0.148 4.618 4.470 0.000 0.000 0.224 153 S C 2.037 176.579 174.600 -0.097 0.000 1.042 153 S CA -0.178 57.875 58.200 -0.244 0.000 0.935 153 S CB -0.169 62.563 63.200 -0.780 0.000 0.801 153 S HN 0.107 nan 8.310 nan 0.000 0.509 154 L N 1.560 122.751 121.223 -0.054 0.000 2.023 154 L HA 0.121 4.462 4.340 0.000 0.000 0.205 154 L C 3.274 180.179 176.870 0.058 0.000 1.073 154 L CA 1.099 55.973 54.840 0.056 0.000 0.745 154 L CB -1.020 41.143 42.059 0.173 0.000 0.900 154 L HN 0.447 nan 8.230 nan 0.000 0.435 155 A N 0.913 123.768 122.820 0.058 0.000 1.869 155 A HA -0.199 4.121 4.320 0.000 0.000 0.218 155 A C -0.066 177.532 177.584 0.024 0.000 1.203 155 A CA 2.264 54.327 52.037 0.043 0.000 0.638 155 A CB -2.078 16.950 19.000 0.047 0.000 0.831 155 A HN 0.280 nan 8.150 nan 0.000 0.450 156 P HA -0.079 nan 4.420 nan 0.000 0.221 156 P C 1.425 178.746 177.300 0.035 0.000 1.145 156 P CA 1.152 64.273 63.100 0.036 0.000 0.795 156 P CB -0.002 31.728 31.700 0.049 0.000 0.775 157 V N -1.549 118.382 119.914 0.028 0.000 2.374 157 V HA -0.129 3.992 4.120 0.000 0.000 0.241 157 V C 2.221 178.309 176.094 -0.009 0.000 1.034 157 V CA 1.389 63.704 62.300 0.025 0.000 1.037 157 V CB -0.892 30.947 31.823 0.026 0.000 0.682 157 V HN 0.045 nan 8.190 nan 0.000 0.463 158 M N 0.180 119.749 119.600 -0.053 0.000 2.202 158 M HA -0.174 4.307 4.480 0.000 0.000 0.262 158 M C 2.050 178.304 176.300 -0.077 0.000 1.063 158 M CA 1.583 56.806 55.300 -0.128 0.000 1.097 158 M CB -1.268 31.188 32.600 -0.240 0.000 1.382 158 M HN 0.335 nan 8.290 nan 0.000 0.413 159 K N 0.014 120.392 120.400 -0.037 0.000 2.002 159 K HA -0.128 4.192 4.320 0.000 0.000 0.209 159 K C 1.832 178.420 176.600 -0.019 0.000 1.048 159 K CA 1.563 57.837 56.287 -0.022 0.000 0.930 159 K CB -0.050 32.450 32.500 0.000 0.000 0.714 159 K HN 0.140 nan 8.250 nan 0.000 0.438 160 V N 1.838 121.751 119.914 -0.001 0.000 2.392 160 V HA -0.231 3.889 4.120 0.000 0.000 0.249 160 V C 2.235 178.339 176.094 0.016 0.000 1.059 160 V CA 1.510 63.812 62.300 0.004 0.000 1.051 160 V CB -0.320 31.524 31.823 0.036 0.000 0.658 160 V HN 0.354 nan 8.190 nan 0.000 0.455 161 L N -0.333 120.922 121.223 0.054 0.000 2.465 161 L HA -0.084 4.256 4.340 0.000 0.000 0.224 161 L C 2.421 179.333 176.870 0.070 0.000 1.145 161 L CA 0.909 55.834 54.840 0.143 0.000 0.834 161 L CB -0.221 41.892 42.059 0.089 0.000 0.944 161 L HN 0.378 nan 8.230 nan 0.000 0.451 162 E N 1.012 121.204 120.200 -0.013 0.000 2.057 162 E HA -0.166 4.184 4.350 0.000 0.000 0.190 162 E C 1.735 178.294 176.600 -0.068 0.000 0.969 162 E CA 0.895 57.273 56.400 -0.036 0.000 0.812 162 E CB 0.130 29.801 29.700 -0.048 0.000 0.777 162 E HN 0.086 nan 8.360 nan 0.000 0.455 163 K N -0.723 119.625 120.400 -0.086 0.000 2.790 163 K HA 0.201 4.521 4.320 0.000 0.000 0.229 163 K C 0.131 176.608 176.600 -0.206 0.000 1.040 163 K CA 0.550 56.769 56.287 -0.112 0.000 1.211 163 K CB -0.039 32.412 32.500 -0.082 0.000 1.002 163 K HN 0.196 nan 8.250 nan 0.000 0.479 164 A N -0.459 122.173 122.820 -0.313 0.000 1.535 164 A HA 0.191 4.511 4.320 0.000 0.000 0.215 164 A C 0.636 177.703 177.584 -0.862 0.000 1.813 164 A CA -0.250 51.373 52.037 -0.691 0.000 1.373 164 A CB 0.135 18.541 19.000 -0.991 0.000 1.304 164 A HN 0.281 nan 8.150 nan 0.000 0.391 165 F N 0.431 120.363 119.950 -0.029 0.000 2.784 165 F HA 0.515 5.043 4.527 0.000 0.000 0.323 165 F C 1.276 177.057 175.800 -0.032 0.000 1.085 165 F CA -0.038 57.945 58.000 -0.029 0.000 1.196 165 F CB 0.515 39.497 39.000 -0.029 0.000 1.053 165 F HN 0.591 nan 8.300 nan 0.000 0.578 166 G N 1.408 110.249 108.800 0.068 0.000 2.750 166 G HA2 -0.017 3.943 3.960 0.000 0.000 0.686 166 G HA3 -0.017 3.943 3.960 0.000 0.000 0.686 166 G C -1.196 173.727 174.900 0.038 0.000 1.395 166 G CA -0.698 44.420 45.100 0.029 0.000 0.918 166 G HN 0.140 nan 8.290 nan 0.000 0.594 167 V N 2.492 122.402 119.914 -0.007 0.000 2.487 167 V HA 0.492 4.612 4.120 0.000 0.000 0.298 167 V C 1.082 177.157 176.094 -0.031 0.000 1.028 167 V CA 0.269 62.550 62.300 -0.031 0.000 0.860 167 V CB 1.564 33.332 31.823 -0.091 0.000 0.991 167 V HN 1.043 nan 8.190 nan 0.000 0.427 168 E N 3.954 124.142 120.200 -0.020 0.000 2.065 168 E HA 0.185 4.535 4.350 0.000 0.000 0.191 168 E C 0.187 176.782 176.600 -0.008 0.000 0.960 168 E CA 0.626 57.020 56.400 -0.010 0.000 0.824 168 E CB 0.528 30.227 29.700 -0.002 0.000 0.793 168 E HN 0.622 nan 8.360 nan 0.000 0.459 169 K N -0.677 119.719 120.400 -0.007 0.000 2.508 169 K HA 0.683 5.004 4.320 0.000 0.000 0.260 169 K C -1.642 174.970 176.600 0.020 0.000 0.949 169 K CA -0.697 55.601 56.287 0.018 0.000 0.834 169 K CB 2.380 34.898 32.500 0.029 0.000 1.365 169 K HN 0.115 nan 8.250 nan 0.000 0.437 170 A N 2.404 125.284 122.820 0.101 0.000 2.513 170 A HA 0.613 4.933 4.320 0.000 0.000 0.296 170 A C -1.670 176.135 177.584 0.368 0.000 1.052 170 A CA -0.661 51.475 52.037 0.166 0.000 0.714 170 A CB 0.977 19.962 19.000 -0.025 0.000 1.279 170 A HN 0.566 nan 8.150 nan 0.000 0.397 171 L N 2.230 123.579 121.223 0.210 0.000 2.342 171 L HA 0.862 5.202 4.340 0.000 0.000 0.271 171 L C -0.326 176.606 176.870 0.103 0.000 1.008 171 L CA -0.884 54.025 54.840 0.116 0.000 0.818 171 L CB 2.167 44.251 42.059 0.042 0.000 1.296 171 L HN 0.957 nan 8.230 nan 0.000 0.427 172 M N 0.730 120.333 119.600 0.005 0.000 2.550 172 M HA 0.700 5.180 4.480 0.000 0.000 0.292 172 M C -1.078 175.197 176.300 -0.042 0.000 1.221 172 M CA -0.245 55.055 55.300 -0.000 0.000 0.873 172 M CB 2.141 34.771 32.600 0.050 0.000 1.727 172 M HN 0.211 nan 8.290 nan 0.000 0.459 173 T N 0.966 115.508 114.554 -0.019 0.000 2.861 173 T HA 0.717 5.067 4.350 0.000 0.000 0.287 173 T C -1.234 173.492 174.700 0.043 0.000 1.003 173 T CA -0.574 61.528 62.100 0.003 0.000 0.977 173 T CB 1.759 70.637 68.868 0.016 0.000 0.996 173 T HN 0.845 nan 8.240 nan 0.000 0.448 174 T N 2.171 116.765 114.554 0.067 0.000 2.812 174 T HA 0.542 4.892 4.350 0.000 0.000 0.282 174 T C -0.800 173.983 174.700 0.137 0.000 0.990 174 T CA -0.487 61.696 62.100 0.138 0.000 0.960 174 T CB 0.611 69.605 68.868 0.209 0.000 0.948 174 T HN 0.326 nan 8.240 nan 0.000 0.438 175 V N 7.240 127.230 119.914 0.128 0.000 2.334 175 V HA 0.361 4.481 4.120 0.000 0.000 0.267 175 V C 0.191 176.348 176.094 0.106 0.000 1.040 175 V CA -0.722 61.635 62.300 0.094 0.000 0.866 175 V CB 0.326 32.177 31.823 0.047 0.000 1.019 175 V HN 0.804 nan 8.190 nan 0.000 0.468 176 H N 2.904 121.983 119.070 0.015 0.000 2.469 176 H HA 0.443 4.999 4.556 0.000 0.000 0.342 176 H C 0.006 175.307 175.328 -0.045 0.000 1.115 176 H CA -0.417 55.623 56.048 -0.013 0.000 1.204 176 H CB 2.103 31.885 29.762 0.034 0.000 1.492 176 H HN 0.588 nan 8.280 nan 0.000 0.499 177 S N 3.351 118.873 115.700 -0.298 0.000 2.573 177 S HA 0.008 4.478 4.470 0.000 0.000 0.277 177 S C -0.332 174.272 174.600 0.007 0.000 1.346 177 S CA -0.347 57.694 58.200 -0.265 0.000 1.034 177 S CB -0.025 62.943 63.200 -0.386 0.000 0.879 177 S HN 0.450 nan 8.310 nan 0.000 0.528 178 Y N 0.414 120.758 120.300 0.072 0.000 2.335 178 Y HA 0.559 5.109 4.550 0.000 0.000 0.348 178 Y C 0.748 176.705 175.900 0.095 0.000 1.280 178 Y CA -1.068 57.084 58.100 0.088 0.000 1.504 178 Y CB -0.580 37.905 38.460 0.041 0.000 1.366 178 Y HN 0.613 nan 8.280 nan 0.000 0.621 179 T N -2.605 112.166 114.554 0.361 0.000 2.865 179 T HA 0.297 4.647 4.350 0.000 0.000 0.294 179 T C 0.255 175.049 174.700 0.157 0.000 1.119 179 T CA -1.070 61.177 62.100 0.246 0.000 1.007 179 T CB 1.322 70.297 68.868 0.180 0.000 1.225 179 T HN 0.599 nan 8.240 nan 0.000 0.515 180 N N 0.463 119.233 118.700 0.117 0.000 2.588 180 N HA -0.112 4.628 4.740 0.000 0.000 0.190 180 N C 1.061 176.609 175.510 0.062 0.000 1.094 180 N CA 1.051 54.141 53.050 0.068 0.000 0.921 180 N CB -0.298 38.224 38.487 0.059 0.000 0.959 180 N HN 0.798 nan 8.380 nan 0.000 0.448 181 D N -0.128 120.322 120.400 0.084 0.000 2.347 181 D HA -0.023 4.617 4.640 0.000 0.000 0.215 181 D C 0.530 176.937 176.300 0.178 0.000 0.976 181 D CA 0.579 54.646 54.000 0.112 0.000 0.884 181 D CB 0.440 41.303 40.800 0.104 0.000 0.915 181 D HN 0.308 nan 8.370 nan 0.000 0.526 182 Q N -0.373 119.486 119.800 0.097 0.000 2.173 182 Q HA 0.444 4.784 4.340 0.000 0.000 0.186 182 Q C -0.086 175.936 176.000 0.037 0.000 1.018 182 Q CA -0.813 55.017 55.803 0.046 0.000 1.064 182 Q CB 0.879 29.615 28.738 -0.003 0.000 1.130 182 Q HN -0.059 nan 8.270 nan 0.000 0.553 183 R N 0.528 121.025 120.500 -0.005 0.000 2.732 183 R HA 0.248 4.588 4.340 0.000 0.000 0.278 183 R C 0.639 176.892 176.300 -0.078 0.000 0.976 183 R CA -0.577 55.514 56.100 -0.015 0.000 0.963 183 R CB 0.988 31.298 30.300 0.017 0.000 1.150 183 R HN 0.494 nan 8.270 nan 0.000 0.478 184 L N 1.130 122.307 121.223 -0.078 0.000 2.095 184 L HA 0.212 4.552 4.340 0.000 0.000 0.204 184 L C 0.249 177.077 176.870 -0.071 0.000 1.080 184 L CA 1.812 56.590 54.840 -0.104 0.000 0.759 184 L CB 0.107 42.115 42.059 -0.084 0.000 0.914 184 L HN 0.427 nan 8.230 nan 0.000 0.439 185 L N -1.358 119.839 121.223 -0.044 0.000 2.303 185 L HA 0.354 4.694 4.340 0.000 0.000 0.256 185 L C -0.750 176.109 176.870 -0.019 0.000 1.034 185 L CA -1.346 53.476 54.840 -0.030 0.000 0.832 185 L CB 1.294 43.339 42.059 -0.023 0.000 1.403 185 L HN -0.241 nan 8.230 nan 0.000 0.419 186 D N 1.947 122.339 120.400 -0.013 0.000 2.531 186 D HA 0.369 5.009 4.640 0.000 0.000 0.239 186 D C -0.650 175.651 176.300 0.002 0.000 1.144 186 D CA 0.694 54.691 54.000 -0.006 0.000 0.869 186 D CB 0.745 41.542 40.800 -0.005 0.000 1.160 186 D HN 0.083 nan 8.370 nan 0.000 0.484 187 L N 3.642 124.873 121.223 0.014 0.000 2.653 187 L HA 0.338 4.678 4.340 0.000 0.000 0.257 187 L C -2.590 174.307 176.870 0.046 0.000 0.969 187 L CA -1.744 53.109 54.840 0.022 0.000 0.869 187 L CB 2.169 44.239 42.059 0.018 0.000 1.439 187 L HN 0.112 nan 8.230 nan 0.000 0.414 188 P HA 0.171 nan 4.420 nan 0.000 0.263 188 P C -1.445 175.906 177.300 0.084 0.000 1.175 188 P CA 0.589 63.715 63.100 0.044 0.000 0.761 188 P CB 0.163 31.870 31.700 0.012 0.000 0.794 189 H N 1.957 121.020 119.070 -0.012 0.000 3.064 189 H HA 0.114 4.670 4.556 0.000 0.000 0.352 189 H C 0.599 175.920 175.328 -0.011 0.000 1.260 189 H CA -0.644 55.397 56.048 -0.012 0.000 1.160 189 H CB 1.827 31.582 29.762 -0.013 0.000 1.879 189 H HN 0.340 nan 8.280 nan 0.000 0.544 190 K N 0.792 121.275 120.400 0.138 0.000 2.217 190 K HA -0.028 4.292 4.320 0.000 0.000 0.202 190 K C 0.207 176.920 176.600 0.189 0.000 1.051 190 K CA 0.901 57.262 56.287 0.123 0.000 0.952 190 K CB 0.475 32.998 32.500 0.039 0.000 0.736 190 K HN 0.162 nan 8.250 nan 0.000 0.453 191 D N 1.521 122.134 120.400 0.356 0.000 2.317 191 D HA 0.094 4.734 4.640 0.000 0.000 0.234 191 D C 0.582 176.881 176.300 -0.002 0.000 1.112 191 D CA -0.423 53.627 54.000 0.082 0.000 0.840 191 D CB 1.159 41.932 40.800 -0.045 0.000 1.078 191 D HN 0.129 nan 8.370 nan 0.000 0.486 192 L N 3.538 124.764 121.223 0.004 0.000 2.700 192 L HA -0.003 4.337 4.340 0.000 0.000 0.240 192 L C 1.963 178.810 176.870 -0.038 0.000 1.162 192 L CA 0.459 55.295 54.840 -0.005 0.000 0.874 192 L CB -0.058 42.003 42.059 0.003 0.000 1.001 192 L HN 0.269 nan 8.230 nan 0.000 0.447 193 R N -0.659 119.794 120.500 -0.079 0.000 2.194 193 R HA 0.135 4.475 4.340 0.000 0.000 0.194 193 R C 1.806 178.026 176.300 -0.135 0.000 0.985 193 R CA -0.256 55.796 56.100 -0.081 0.000 1.104 193 R CB 0.127 30.389 30.300 -0.063 0.000 1.092 193 R HN 0.211 nan 8.270 nan 0.000 0.555 194 R N 1.176 121.519 120.500 -0.262 0.000 2.357 194 R HA 0.085 4.425 4.340 0.000 0.000 0.202 194 R C 1.459 177.550 176.300 -0.347 0.000 1.047 194 R CA 0.851 56.721 56.100 -0.383 0.000 1.034 194 R CB -0.125 29.732 30.300 -0.738 0.000 0.875 194 R HN 0.144 nan 8.270 nan 0.000 0.473 195 A N 1.277 123.978 122.820 -0.198 0.000 2.132 195 A HA 0.040 4.360 4.320 0.000 0.000 0.213 195 A C 0.726 178.294 177.584 -0.025 0.000 1.154 195 A CA 0.138 52.154 52.037 -0.035 0.000 0.753 195 A CB 0.161 19.177 19.000 0.027 0.000 0.826 195 A HN 0.002 nan 8.150 nan 0.000 0.469 196 R N -0.005 120.467 120.500 -0.047 0.000 2.500 196 R HA 0.513 4.853 4.340 0.000 0.000 0.275 196 R C 0.256 176.536 176.300 -0.034 0.000 1.051 196 R CA 0.014 56.095 56.100 -0.030 0.000 1.088 196 R CB -0.099 30.185 30.300 -0.026 0.000 1.063 196 R HN 0.198 nan 8.270 nan 0.000 0.511 197 A N 1.693 124.496 122.820 -0.028 0.000 2.558 197 A HA 0.108 4.428 4.320 0.000 0.000 0.262 197 A C 1.393 178.953 177.584 -0.040 0.000 1.049 197 A CA 0.835 52.849 52.037 -0.038 0.000 0.804 197 A CB -0.248 18.736 19.000 -0.027 0.000 0.957 197 A HN 0.846 nan 8.150 nan 0.000 0.520 198 A N 3.045 125.817 122.820 -0.080 0.000 1.969 198 A HA 0.217 4.537 4.320 0.000 0.000 0.218 198 A C 2.064 179.646 177.584 -0.004 0.000 1.169 198 A CA 1.790 53.783 52.037 -0.074 0.000 0.635 198 A CB -0.294 18.577 19.000 -0.215 0.000 0.810 198 A HN 1.759 nan 8.150 nan 0.000 0.445 199 A N -1.828 120.959 122.820 -0.054 0.000 2.275 199 A HA 0.470 4.791 4.320 0.000 0.000 0.212 199 A C 1.487 179.110 177.584 0.066 0.000 1.201 199 A CA 0.364 52.447 52.037 0.077 0.000 0.843 199 A CB -0.102 18.917 19.000 0.032 0.000 0.873 199 A HN 0.327 nan 8.150 nan 0.000 0.492 200 L N -0.671 120.571 121.223 0.032 0.000 2.537 200 L HA 0.292 4.632 4.340 0.000 0.000 0.224 200 L C 0.279 177.166 176.870 0.028 0.000 1.065 200 L CA 0.689 55.543 54.840 0.024 0.000 0.860 200 L CB -0.124 41.938 42.059 0.005 0.000 1.086 200 L HN 0.251 nan 8.230 nan 0.000 0.482 201 N N -0.580 118.140 118.700 0.033 0.000 2.335 201 N HA 0.411 5.151 4.740 0.000 0.000 0.304 201 N C -0.692 174.843 175.510 0.041 0.000 1.135 201 N CA -0.520 52.547 53.050 0.028 0.000 0.817 201 N CB 2.387 40.882 38.487 0.014 0.000 1.294 201 N HN -0.134 nan 8.380 nan 0.000 0.497 202 I N 2.355 122.943 120.570 0.030 0.000 2.322 202 I HA 0.260 4.431 4.170 0.000 0.000 0.292 202 I C -0.068 176.063 176.117 0.023 0.000 1.060 202 I CA -0.149 61.170 61.300 0.032 0.000 1.309 202 I CB 0.358 38.372 38.000 0.024 0.000 1.415 202 I HN 0.227 nan 8.210 nan 0.000 0.492 203 I N 9.077 129.663 120.570 0.026 0.000 2.355 203 I HA 0.325 4.495 4.170 0.000 0.000 0.288 203 I C -2.400 173.718 176.117 0.002 0.000 0.999 203 I CA -2.108 59.197 61.300 0.007 0.000 1.163 203 I CB 1.490 39.489 38.000 -0.001 0.000 1.316 203 I HN 0.214 nan 8.210 nan 0.000 0.454 204 P HA 0.155 nan 4.420 nan 0.000 0.276 204 P C -0.516 176.770 177.300 -0.023 0.000 1.243 204 P CA 0.041 63.135 63.100 -0.009 0.000 0.768 204 P CB 0.928 32.623 31.700 -0.009 0.000 0.856 205 T N 1.354 115.893 114.554 -0.026 0.000 2.956 205 T HA 0.446 4.796 4.350 0.000 0.000 0.312 205 T C -0.478 174.198 174.700 -0.041 0.000 1.151 205 T CA -0.503 61.574 62.100 -0.040 0.000 1.024 205 T CB 0.604 69.440 68.868 -0.053 0.000 1.140 205 T HN 0.381 nan 8.240 nan 0.000 0.473 206 T N 1.327 115.857 114.554 -0.040 0.000 2.903 206 T HA 0.483 4.833 4.350 0.000 0.000 0.314 206 T C 0.178 174.845 174.700 -0.055 0.000 1.078 206 T CA -0.340 61.733 62.100 -0.044 0.000 1.114 206 T CB 0.966 69.812 68.868 -0.036 0.000 0.987 206 T HN 0.690 nan 8.240 nan 0.000 0.548 207 T N 0.401 114.915 114.554 -0.066 0.000 3.071 207 T HA 0.566 4.917 4.350 0.000 0.000 0.311 207 T C 0.935 175.581 174.700 -0.089 0.000 1.042 207 T CA -0.165 61.888 62.100 -0.078 0.000 1.028 207 T CB 0.911 69.728 68.868 -0.086 0.000 1.068 207 T HN 0.911 nan 8.240 nan 0.000 0.451 208 G N 2.091 110.846 108.800 -0.075 0.000 3.141 208 G HA2 0.378 4.338 3.960 0.000 0.000 0.218 208 G HA3 0.378 4.338 3.960 0.000 0.000 0.218 208 G C 1.558 176.406 174.900 -0.087 0.000 1.170 208 G CA 0.578 45.633 45.100 -0.075 0.000 0.769 208 G HN 0.982 nan 8.290 nan 0.000 0.546 209 A N 1.393 124.156 122.820 -0.095 0.000 1.903 209 A HA 0.030 4.350 4.320 0.000 0.000 0.219 209 A C 2.776 180.285 177.584 -0.124 0.000 1.191 209 A CA 2.496 54.481 52.037 -0.085 0.000 0.638 209 A CB -0.764 18.188 19.000 -0.079 0.000 0.823 209 A HN 0.748 nan 8.150 nan 0.000 0.451 210 A N -0.445 122.199 122.820 -0.292 0.000 1.858 210 A HA -0.161 4.159 4.320 0.000 0.000 0.216 210 A C 2.115 179.542 177.584 -0.262 0.000 1.190 210 A CA 1.833 53.485 52.037 -0.641 0.000 0.617 210 A CB -0.502 17.820 19.000 -1.131 0.000 0.827 210 A HN 0.552 nan 8.150 nan 0.000 0.443 211 K N -0.230 120.070 120.400 -0.167 0.000 2.147 211 K HA -0.054 4.267 4.320 0.000 0.000 0.205 211 K C 2.204 178.818 176.600 0.024 0.000 1.049 211 K CA 1.059 57.328 56.287 -0.030 0.000 0.936 211 K CB -0.309 32.167 32.500 -0.039 0.000 0.722 211 K HN 0.453 nan 8.250 nan 0.000 0.446 212 A N 0.921 123.743 122.820 0.003 0.000 1.930 212 A HA -0.112 4.209 4.320 0.000 0.000 0.217 212 A C 2.054 179.678 177.584 0.067 0.000 1.175 212 A CA 1.708 53.762 52.037 0.027 0.000 0.627 212 A CB -0.719 18.288 19.000 0.012 0.000 0.815 212 A HN 0.232 nan 8.150 nan 0.000 0.443 213 T N 0.127 114.747 114.554 0.110 0.000 3.072 213 T HA 0.176 4.527 4.350 0.000 0.000 0.266 213 T C 1.726 176.537 174.700 0.185 0.000 1.127 213 T CA 0.902 63.108 62.100 0.177 0.000 1.107 213 T CB -0.134 68.933 68.868 0.332 0.000 0.910 213 T HN 0.535 nan 8.240 nan 0.000 0.513 214 A N 0.525 123.455 122.820 0.183 0.000 2.208 214 A HA 0.343 4.663 4.320 0.000 0.000 0.209 214 A C 1.999 179.631 177.584 0.079 0.000 1.161 214 A CA 0.346 52.470 52.037 0.145 0.000 0.782 214 A CB -0.357 18.735 19.000 0.155 0.000 0.816 214 A HN 0.469 nan 8.150 nan 0.000 0.477 215 L N -0.601 120.662 121.223 0.067 0.000 2.269 215 L HA -0.013 4.328 4.340 0.000 0.000 0.200 215 L C 2.445 179.339 176.870 0.040 0.000 1.069 215 L CA 1.089 55.956 54.840 0.044 0.000 0.804 215 L CB -0.648 41.432 42.059 0.035 0.000 0.987 215 L HN 0.314 nan 8.230 nan 0.000 0.468 216 V N -2.070 117.872 119.914 0.047 0.000 3.078 216 V HA -0.017 4.103 4.120 0.000 0.000 0.265 216 V C 0.926 177.042 176.094 0.038 0.000 1.122 216 V CA 0.888 63.214 62.300 0.043 0.000 1.141 216 V CB -0.476 31.377 31.823 0.050 0.000 0.735 216 V HN 0.257 nan 8.190 nan 0.000 0.498 217 L N 0.450 121.696 121.223 0.039 0.000 2.529 217 L HA 0.400 4.740 4.340 0.000 0.000 0.258 217 L C -2.120 174.765 176.870 0.024 0.000 1.032 217 L CA -1.330 53.523 54.840 0.022 0.000 0.899 217 L CB 2.104 44.166 42.059 0.006 0.000 1.174 217 L HN 0.019 nan 8.230 nan 0.000 0.458 218 P HA -0.101 nan 4.420 nan 0.000 0.221 218 P C 1.427 178.735 177.300 0.014 0.000 1.145 218 P CA 0.909 64.022 63.100 0.021 0.000 0.795 218 P CB 0.393 32.102 31.700 0.015 0.000 0.775 219 S N -0.234 115.467 115.700 0.002 0.000 2.374 219 S HA -0.149 4.321 4.470 0.000 0.000 0.227 219 S C 1.272 175.867 174.600 -0.008 0.000 1.037 219 S CA 1.306 59.500 58.200 -0.009 0.000 1.024 219 S CB -0.941 62.244 63.200 -0.026 0.000 0.861 219 S HN 0.130 nan 8.310 nan 0.000 0.456 220 L N 1.248 122.468 121.223 -0.006 0.000 2.653 220 L HA 0.268 4.608 4.340 0.000 0.000 0.232 220 L C 0.704 177.617 176.870 0.072 0.000 1.169 220 L CA 0.217 55.065 54.840 0.013 0.000 0.951 220 L CB -0.638 41.399 42.059 -0.037 0.000 1.181 220 L HN 0.105 nan 8.230 nan 0.000 0.460 221 K N 1.085 121.516 120.400 0.052 0.000 2.453 221 K HA 0.161 4.481 4.320 0.000 0.000 0.280 221 K C 1.273 177.905 176.600 0.054 0.000 1.045 221 K CA 0.939 57.259 56.287 0.055 0.000 1.059 221 K CB 0.048 32.569 32.500 0.035 0.000 0.901 221 K HN 0.385 nan 8.250 nan 0.000 0.475 222 G N 4.128 112.965 108.800 0.061 0.000 2.189 222 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 222 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 222 G C 0.181 175.118 174.900 0.062 0.000 0.975 222 G CA 0.841 45.971 45.100 0.050 0.000 0.644 222 G HN 0.778 nan 8.290 nan 0.000 0.537 223 R N -1.849 118.706 120.500 0.092 0.000 2.734 223 R HA 0.668 5.008 4.340 0.000 0.000 0.395 223 R C -0.628 175.795 176.300 0.205 0.000 1.096 223 R CA -0.644 55.517 56.100 0.102 0.000 1.071 223 R CB 0.363 30.698 30.300 0.058 0.000 1.348 223 R HN 0.524 nan 8.270 nan 0.000 0.600 224 F N 1.047 120.993 119.950 -0.006 0.000 2.683 224 F HA 0.439 4.966 4.527 0.000 0.000 0.333 224 F C -2.058 173.736 175.800 -0.009 0.000 1.160 224 F CA -1.389 56.606 58.000 -0.009 0.000 1.099 224 F CB 1.914 40.909 39.000 -0.008 0.000 1.344 224 F HN 0.176 nan 8.300 nan 0.000 0.534 225 D N 2.477 122.729 120.400 -0.248 0.000 2.615 225 D HA 0.795 5.435 4.640 0.000 0.000 0.267 225 D C -0.900 175.187 176.300 -0.354 0.000 1.236 225 D CA 0.202 54.011 54.000 -0.319 0.000 0.839 225 D CB 2.457 43.184 40.800 -0.121 0.000 1.380 225 D HN 0.924 nan 8.370 nan 0.000 0.433 226 G N -0.323 108.310 108.800 -0.278 0.000 2.606 226 G HA2 0.569 4.529 3.960 0.000 0.000 0.300 226 G HA3 0.569 4.529 3.960 0.000 0.000 0.300 226 G C -1.650 173.177 174.900 -0.122 0.000 1.360 226 G CA -0.603 44.377 45.100 -0.199 0.000 0.783 226 G HN 0.463 nan 8.290 nan 0.000 0.484 227 M N -0.148 119.404 119.600 -0.080 0.000 2.727 227 M HA 0.895 5.375 4.480 0.000 0.000 0.300 227 M C -0.784 175.498 176.300 -0.030 0.000 1.246 227 M CA -0.870 54.401 55.300 -0.050 0.000 0.835 227 M CB 2.173 34.755 32.600 -0.031 0.000 1.755 227 M HN 1.396 nan 8.290 nan 0.000 0.473 228 A N 2.686 125.494 122.820 -0.020 0.000 2.414 228 A HA 0.836 5.156 4.320 0.000 0.000 0.306 228 A C -1.976 175.616 177.584 0.014 0.000 1.054 228 A CA -0.653 51.385 52.037 0.003 0.000 0.724 228 A CB 1.184 20.169 19.000 -0.025 0.000 1.267 228 A HN 0.801 nan 8.150 nan 0.000 0.418 229 L N 3.301 124.551 121.223 0.044 0.000 2.345 229 L HA 0.420 4.760 4.340 0.000 0.000 0.274 229 L C -0.213 176.699 176.870 0.070 0.000 0.999 229 L CA -0.889 53.978 54.840 0.044 0.000 0.849 229 L CB 1.294 43.377 42.059 0.041 0.000 1.220 229 L HN 0.634 nan 8.230 nan 0.000 0.422 230 R N 2.702 123.241 120.500 0.065 0.000 2.347 230 R HA 0.413 4.753 4.340 0.000 0.000 0.304 230 R C -0.322 176.032 176.300 0.089 0.000 1.072 230 R CA -0.215 55.945 56.100 0.100 0.000 0.980 230 R CB 1.271 31.628 30.300 0.096 0.000 0.986 230 R HN 0.460 nan 8.270 nan 0.000 0.448 231 V N 0.670 120.634 119.914 0.083 0.000 3.001 231 V HA 0.548 4.668 4.120 0.000 0.000 0.314 231 V C -2.404 173.724 176.094 0.057 0.000 1.099 231 V CA -2.863 59.473 62.300 0.059 0.000 0.989 231 V CB 2.318 34.156 31.823 0.023 0.000 1.040 231 V HN 0.452 nan 8.190 nan 0.000 0.434 232 P HA 0.179 nan 4.420 nan 0.000 0.238 232 P C -0.274 176.976 177.300 -0.084 0.000 1.679 232 P CA 0.708 63.889 63.100 0.134 0.000 1.080 232 P CB -0.866 30.912 31.700 0.129 0.000 1.961 233 T N -2.380 111.907 114.554 -0.446 0.000 2.952 233 T HA 0.392 4.743 4.350 0.000 0.000 0.305 233 T C -2.388 171.726 174.700 -0.978 0.000 1.064 233 T CA -2.318 59.485 62.100 -0.496 0.000 1.008 233 T CB 2.495 71.195 68.868 -0.278 0.000 1.078 233 T HN -0.164 nan 8.240 nan 0.000 0.459 234 P HA 0.104 nan 4.420 nan 0.000 0.225 234 P C 0.408 177.528 177.300 -0.300 0.000 1.156 234 P CA 0.804 63.604 63.100 -0.499 0.000 0.787 234 P CB 0.299 31.919 31.700 -0.133 0.000 0.802 235 T N -1.992 112.390 114.554 -0.287 0.000 3.128 235 T HA 0.524 4.874 4.350 0.000 0.000 0.363 235 T C -1.434 173.138 174.700 -0.212 0.000 1.610 235 T CA 0.293 62.270 62.100 -0.204 0.000 1.126 235 T CB 0.814 69.612 68.868 -0.116 0.000 1.416 235 T HN 0.293 nan 8.240 nan 0.000 0.480 236 G N 2.150 110.804 108.800 -0.244 0.000 2.841 236 G HA2 0.398 4.359 3.960 0.000 0.000 0.684 236 G HA3 0.398 4.359 3.960 0.000 0.000 0.684 236 G C -0.940 173.749 174.900 -0.352 0.000 1.273 236 G CA -0.143 44.817 45.100 -0.233 0.000 0.811 236 G HN 1.026 nan 8.290 nan 0.000 0.631 237 S N -0.020 115.406 115.700 -0.457 0.000 2.570 237 S HA 0.823 5.293 4.470 0.000 0.000 0.270 237 S C -0.720 173.738 174.600 -0.236 0.000 1.149 237 S CA -0.580 57.307 58.200 -0.521 0.000 0.837 237 S CB 2.162 64.755 63.200 -1.011 0.000 1.124 237 S HN 1.337 nan 8.310 nan 0.000 0.465 238 I N 1.239 121.809 120.570 -0.001 0.000 2.582 238 I HA 0.556 4.726 4.170 0.000 0.000 0.292 238 I C -1.031 175.219 176.117 0.222 0.000 1.066 238 I CA -0.199 61.128 61.300 0.045 0.000 1.053 238 I CB 1.919 39.643 38.000 -0.460 0.000 1.241 238 I HN 0.569 nan 8.210 nan 0.000 0.421 239 S N 4.836 120.691 115.700 0.259 0.000 2.489 239 S HA 0.317 4.787 4.470 0.000 0.000 0.291 239 S C -0.908 173.718 174.600 0.044 0.000 1.151 239 S CA -0.429 57.870 58.200 0.166 0.000 1.082 239 S CB 1.178 64.440 63.200 0.104 0.000 1.019 239 S HN 0.560 nan 8.310 nan 0.000 0.492 240 D N 2.716 123.104 120.400 -0.020 0.000 2.460 240 D HA 0.348 4.988 4.640 0.000 0.000 0.232 240 D C -0.787 175.379 176.300 -0.224 0.000 1.079 240 D CA -0.342 53.505 54.000 -0.256 0.000 0.864 240 D CB 0.255 41.011 40.800 -0.073 0.000 1.048 240 D HN 0.373 nan 8.370 nan 0.000 0.523 241 I N 3.068 123.466 120.570 -0.287 0.000 2.304 241 I HA 0.194 4.364 4.170 0.000 0.000 0.291 241 I C 0.037 176.059 176.117 -0.160 0.000 1.018 241 I CA -0.243 60.983 61.300 -0.124 0.000 1.260 241 I CB 1.506 39.467 38.000 -0.065 0.000 1.390 241 I HN 0.175 nan 8.210 nan 0.000 0.475 242 T N 6.242 120.755 114.554 -0.068 0.000 2.842 242 T HA 0.621 4.971 4.350 0.000 0.000 0.308 242 T C -0.181 174.508 174.700 -0.018 0.000 1.041 242 T CA -0.520 61.540 62.100 -0.066 0.000 0.964 242 T CB 1.085 69.923 68.868 -0.050 0.000 0.972 242 T HN 0.642 nan 8.240 nan 0.000 0.460 243 A N 3.146 125.939 122.820 -0.046 0.000 2.355 243 A HA 0.793 5.113 4.320 0.000 0.000 0.317 243 A C -0.809 176.750 177.584 -0.043 0.000 1.094 243 A CA -0.779 51.233 52.037 -0.042 0.000 0.764 243 A CB 1.043 19.996 19.000 -0.079 0.000 1.230 243 A HN 0.699 nan 8.150 nan 0.000 0.448 244 L N 3.578 124.784 121.223 -0.028 0.000 2.268 244 L HA 0.412 4.752 4.340 0.000 0.000 0.289 244 L C -0.090 176.768 176.870 -0.021 0.000 1.064 244 L CA 0.044 54.870 54.840 -0.023 0.000 0.824 244 L CB -0.232 41.821 42.059 -0.010 0.000 1.202 244 L HN 0.705 nan 8.230 nan 0.000 0.433 245 L N 4.033 125.242 121.223 -0.024 0.000 2.475 245 L HA 0.184 4.525 4.340 0.000 0.000 0.212 245 L C 1.049 177.928 176.870 0.016 0.000 1.204 245 L CA -0.219 54.623 54.840 0.003 0.000 0.843 245 L CB 0.114 42.172 42.059 -0.000 0.000 1.360 245 L HN 0.542 nan 8.230 nan 0.000 0.527 246 K N 0.401 120.827 120.400 0.043 0.000 2.440 246 K HA 0.176 4.496 4.320 0.000 0.000 0.206 246 K C -0.738 175.886 176.600 0.040 0.000 1.025 246 K CA -0.046 56.262 56.287 0.034 0.000 1.135 246 K CB 0.294 32.813 32.500 0.032 0.000 0.856 246 K HN 0.447 nan 8.250 nan 0.000 0.502 247 R N -0.385 120.140 120.500 0.042 0.000 2.907 247 R HA 0.124 4.464 4.340 0.000 0.000 0.246 247 R C -1.760 174.548 176.300 0.013 0.000 1.082 247 R CA -0.759 55.364 56.100 0.038 0.000 1.003 247 R CB 0.518 30.859 30.300 0.068 0.000 1.261 247 R HN -0.080 nan 8.270 nan 0.000 0.474 248 E N 2.466 122.665 120.200 -0.001 0.000 2.480 248 E HA 0.191 4.541 4.350 0.000 0.000 0.258 248 E C 0.454 177.030 176.600 -0.039 0.000 0.984 248 E CA 0.134 56.519 56.400 -0.025 0.000 0.930 248 E CB 0.988 30.679 29.700 -0.015 0.000 0.936 248 E HN 0.446 nan 8.360 nan 0.000 0.466 249 V N -0.240 119.616 119.914 -0.097 0.000 3.156 249 V HA 0.710 4.830 4.120 0.000 0.000 0.311 249 V C -0.152 175.862 176.094 -0.134 0.000 1.208 249 V CA -0.922 61.288 62.300 -0.150 0.000 1.063 249 V CB 1.948 33.538 31.823 -0.388 0.000 1.098 249 V HN 0.740 nan 8.190 nan 0.000 0.452 250 T N -2.318 112.156 114.554 -0.133 0.000 2.908 250 T HA 0.756 5.106 4.350 0.000 0.000 0.290 250 T C 1.014 175.653 174.700 -0.101 0.000 1.034 250 T CA -0.034 62.014 62.100 -0.087 0.000 1.010 250 T CB 1.632 70.475 68.868 -0.041 0.000 1.068 250 T HN 1.709 nan 8.240 nan 0.000 0.481 251 A N 1.211 123.994 122.820 -0.061 0.000 1.986 251 A HA -0.117 4.203 4.320 0.000 0.000 0.220 251 A C 1.941 179.520 177.584 -0.007 0.000 1.171 251 A CA 1.957 53.973 52.037 -0.035 0.000 0.640 251 A CB -0.978 18.023 19.000 0.002 0.000 0.811 251 A HN 0.921 nan 8.150 nan 0.000 0.451 252 E N 0.004 120.204 120.200 -0.001 0.000 2.208 252 E HA -0.090 4.260 4.350 0.000 0.000 0.193 252 E C 1.902 178.510 176.600 0.015 0.000 0.988 252 E CA 1.194 57.607 56.400 0.020 0.000 0.828 252 E CB -0.152 29.560 29.700 0.020 0.000 0.763 252 E HN 0.767 nan 8.360 nan 0.000 0.478 253 E N 0.245 120.441 120.200 -0.007 0.000 2.016 253 E HA -0.127 4.223 4.350 0.000 0.000 0.190 253 E C 2.166 178.807 176.600 0.068 0.000 0.985 253 E CA 1.216 57.639 56.400 0.038 0.000 0.802 253 E CB -0.122 29.579 29.700 0.001 0.000 0.762 253 E HN 0.039 nan 8.360 nan 0.000 0.448 254 V N 2.201 122.049 119.914 -0.110 0.000 2.250 254 V HA -0.383 3.737 4.120 0.000 0.000 0.253 254 V C 1.916 178.056 176.094 0.077 0.000 1.065 254 V CA 2.261 64.515 62.300 -0.076 0.000 1.039 254 V CB -0.841 30.889 31.823 -0.156 0.000 0.647 254 V HN 0.309 nan 8.190 nan 0.000 0.446 255 N N 0.089 118.825 118.700 0.060 0.000 2.006 255 N HA -0.191 4.549 4.740 0.000 0.000 0.196 255 N C 1.956 177.354 175.510 -0.186 0.000 1.057 255 N CA 1.310 54.393 53.050 0.054 0.000 0.853 255 N CB -0.398 38.193 38.487 0.173 0.000 1.051 255 N HN 0.468 nan 8.380 nan 0.000 0.423 256 A N 0.916 123.652 122.820 -0.140 0.000 2.042 256 A HA -0.172 4.148 4.320 0.000 0.000 0.222 256 A C 2.194 179.712 177.584 -0.109 0.000 1.167 256 A CA 1.955 53.893 52.037 -0.165 0.000 0.649 256 A CB -0.752 18.212 19.000 -0.060 0.000 0.809 256 A HN 0.455 nan 8.150 nan 0.000 0.457 257 A N -0.568 122.253 122.820 0.002 0.000 1.874 257 A HA 0.122 4.442 4.320 0.000 0.000 0.214 257 A C 2.119 179.708 177.584 0.009 0.000 1.189 257 A CA 1.263 53.329 52.037 0.048 0.000 0.615 257 A CB -0.482 18.667 19.000 0.248 0.000 0.830 257 A HN 0.446 nan 8.150 nan 0.000 0.443 258 L N -0.450 120.789 121.223 0.026 0.000 2.093 258 L HA -0.137 4.203 4.340 0.000 0.000 0.208 258 L C 2.583 179.437 176.870 -0.028 0.000 1.085 258 L CA 1.703 56.574 54.840 0.052 0.000 0.755 258 L CB -0.330 41.822 42.059 0.154 0.000 0.904 258 L HN 0.471 nan 8.230 nan 0.000 0.435 259 K N 0.591 120.816 120.400 -0.291 0.000 2.057 259 K HA -0.197 4.123 4.320 0.000 0.000 0.207 259 K C 2.138 178.646 176.600 -0.154 0.000 1.049 259 K CA 1.308 57.335 56.287 -0.434 0.000 0.931 259 K CB -0.082 31.881 32.500 -0.895 0.000 0.714 259 K HN 0.245 nan 8.250 nan 0.000 0.440 260 A N 1.378 124.124 122.820 -0.123 0.000 1.841 260 A HA -0.176 4.144 4.320 0.000 0.000 0.216 260 A C 2.428 179.999 177.584 -0.022 0.000 1.199 260 A CA 2.271 54.272 52.037 -0.060 0.000 0.621 260 A CB -1.260 17.708 19.000 -0.053 0.000 0.835 260 A HN 0.511 nan 8.150 nan 0.000 0.445 261 A N -0.288 122.526 122.820 -0.009 0.000 1.927 261 A HA 0.017 4.337 4.320 0.000 0.000 0.220 261 A C 2.543 180.153 177.584 0.042 0.000 1.185 261 A CA 2.771 54.818 52.037 0.017 0.000 0.639 261 A CB -1.220 17.796 19.000 0.027 0.000 0.820 261 A HN 1.269 nan 8.150 nan 0.000 0.451 262 A N 0.697 123.552 122.820 0.059 0.000 1.865 262 A HA -0.212 4.108 4.320 0.000 0.000 0.217 262 A C 1.850 179.484 177.584 0.083 0.000 1.191 262 A CA 1.790 53.884 52.037 0.095 0.000 0.623 262 A CB -0.707 18.375 19.000 0.138 0.000 0.826 262 A HN 0.795 nan 8.150 nan 0.000 0.444 263 E N -0.880 119.353 120.200 0.055 0.000 2.489 263 E HA 0.300 4.650 4.350 0.000 0.000 0.193 263 E C 1.120 177.742 176.600 0.036 0.000 1.057 263 E CA 0.325 56.754 56.400 0.048 0.000 0.866 263 E CB -0.010 29.710 29.700 0.033 0.000 0.916 263 E HN 0.471 nan 8.360 nan 0.000 0.500 264 G N 1.743 110.562 108.800 0.032 0.000 2.665 264 G HA2 0.145 4.105 3.960 0.000 0.000 0.204 264 G HA3 0.145 4.105 3.960 0.000 0.000 0.204 264 G C -1.309 173.609 174.900 0.029 0.000 1.883 264 G CA -0.284 44.830 45.100 0.024 0.000 0.734 264 G HN -0.013 nan 8.290 nan 0.000 0.811 265 P HA 0.075 nan 4.420 nan 0.000 0.215 265 P C 1.494 178.819 177.300 0.042 0.000 1.157 265 P CA 0.789 63.908 63.100 0.032 0.000 0.863 265 P CB 0.072 31.786 31.700 0.023 0.000 0.787 266 L N -1.242 120.009 121.223 0.045 0.000 2.645 266 L HA 0.101 4.441 4.340 0.000 0.000 0.234 266 L C 1.044 177.957 176.870 0.072 0.000 1.165 266 L CA -0.250 54.622 54.840 0.054 0.000 0.944 266 L CB -0.512 41.584 42.059 0.061 0.000 1.149 266 L HN -0.056 nan 8.230 nan 0.000 0.446 267 K N 0.223 120.663 120.400 0.067 0.000 2.485 267 K HA 0.148 4.468 4.320 0.000 0.000 0.277 267 K C 1.295 177.937 176.600 0.070 0.000 0.990 267 K CA 1.018 57.359 56.287 0.090 0.000 0.994 267 K CB 0.439 32.980 32.500 0.068 0.000 0.906 267 K HN 0.225 nan 8.250 nan 0.000 0.488 268 G N 3.035 111.900 108.800 0.108 0.000 2.284 268 G HA2 -0.277 3.683 3.960 0.000 0.000 0.247 268 G HA3 -0.277 3.683 3.960 0.000 0.000 0.247 268 G C 0.570 175.383 174.900 -0.144 0.000 1.012 268 G CA 0.449 45.506 45.100 -0.072 0.000 0.618 268 G HN 0.550 nan 8.290 nan 0.000 0.521 269 I N -0.286 120.308 120.570 0.039 0.000 3.136 269 I HA 0.506 4.676 4.170 0.000 0.000 0.262 269 I C 0.958 177.206 176.117 0.219 0.000 1.132 269 I CA 0.243 61.575 61.300 0.053 0.000 1.450 269 I CB 0.111 38.114 38.000 0.004 0.000 1.315 269 I HN 0.291 nan 8.210 nan 0.000 0.460 270 L N 0.583 121.941 121.223 0.226 0.000 2.325 270 L HA 0.815 5.155 4.340 0.000 0.000 0.278 270 L C -0.506 176.490 176.870 0.211 0.000 1.023 270 L CA -0.257 54.710 54.840 0.211 0.000 0.811 270 L CB 1.324 43.465 42.059 0.137 0.000 1.249 270 L HN 0.113 nan 8.230 nan 0.000 0.431 271 A N 3.615 126.490 122.820 0.091 0.000 2.454 271 A HA 0.668 4.988 4.320 0.000 0.000 0.302 271 A C -2.073 175.564 177.584 0.089 0.000 1.079 271 A CA -0.448 51.559 52.037 -0.050 0.000 0.731 271 A CB 1.185 19.877 19.000 -0.513 0.000 1.299 271 A HN 0.730 nan 8.150 nan 0.000 0.413 272 Y N 0.201 120.492 120.300 -0.015 0.000 2.462 272 Y HA 0.726 5.276 4.550 0.000 0.000 0.346 272 Y C -0.209 175.706 175.900 0.025 0.000 0.976 272 Y CA -0.052 58.065 58.100 0.029 0.000 1.044 272 Y CB 2.271 40.754 38.460 0.038 0.000 1.230 272 Y HN 0.897 nan 8.280 nan 0.000 0.455 273 T N 3.896 118.024 114.554 -0.709 0.000 2.889 273 T HA 0.328 4.678 4.350 0.000 0.000 0.315 273 T C -0.711 173.690 174.700 -0.498 0.000 1.291 273 T CA -0.506 61.343 62.100 -0.419 0.000 1.028 273 T CB 1.536 70.309 68.868 -0.158 0.000 1.235 273 T HN 0.848 nan 8.240 nan 0.000 0.491 274 E N 1.027 121.099 120.200 -0.213 0.000 2.630 274 E HA 0.152 4.502 4.350 0.000 0.000 0.218 274 E C -0.652 175.921 176.600 -0.045 0.000 0.977 274 E CA -0.393 55.940 56.400 -0.111 0.000 1.038 274 E CB 0.573 30.275 29.700 0.003 0.000 1.051 274 E HN 0.542 nan 8.360 nan 0.000 0.487 275 D N 2.227 122.598 120.400 -0.048 0.000 2.362 275 D HA 0.014 4.654 4.640 0.000 0.000 0.242 275 D C 0.312 176.601 176.300 -0.018 0.000 1.132 275 D CA 0.330 54.312 54.000 -0.029 0.000 0.907 275 D CB 0.821 41.598 40.800 -0.039 0.000 1.195 275 D HN -0.019 nan 8.370 nan 0.000 0.429 276 E N 1.865 122.056 120.200 -0.016 0.000 1.842 276 E HA 0.125 4.475 4.350 0.000 0.000 0.278 276 E C 0.319 176.906 176.600 -0.022 0.000 1.171 276 E CA -0.039 56.356 56.400 -0.008 0.000 1.127 276 E CB -0.348 29.345 29.700 -0.012 0.000 1.100 276 E HN 0.394 nan 8.360 nan 0.000 0.456 277 I N -1.304 119.258 120.570 -0.013 0.000 2.793 277 I HA 0.593 4.763 4.170 0.000 0.000 0.313 277 I C 0.299 176.362 176.117 -0.090 0.000 0.998 277 I CA -1.113 60.129 61.300 -0.098 0.000 1.140 277 I CB 1.591 39.465 38.000 -0.210 0.000 1.327 277 I HN -0.032 nan 8.210 nan 0.000 0.491 278 V N 1.955 121.719 119.914 -0.251 0.000 3.164 278 V HA 0.425 4.545 4.120 0.000 0.000 0.313 278 V C 0.846 176.549 176.094 -0.652 0.000 1.188 278 V CA -0.747 61.402 62.300 -0.252 0.000 1.058 278 V CB 1.394 33.146 31.823 -0.118 0.000 1.110 278 V HN 0.950 nan 8.190 nan 0.000 0.453 279 L N 0.712 121.625 121.223 -0.517 0.000 1.978 279 L HA -0.090 4.250 4.340 0.000 0.000 0.218 279 L C 2.551 179.165 176.870 -0.428 0.000 1.075 279 L CA 2.388 56.898 54.840 -0.550 0.000 0.767 279 L CB -1.080 40.877 42.059 -0.170 0.000 0.890 279 L HN 0.947 nan 8.230 nan 0.000 0.434 280 R N 0.196 120.528 120.500 -0.279 0.000 2.316 280 R HA -0.140 4.200 4.340 0.000 0.000 0.232 280 R C 1.632 177.791 176.300 -0.234 0.000 1.137 280 R CA 1.127 57.094 56.100 -0.222 0.000 1.012 280 R CB -0.841 29.361 30.300 -0.164 0.000 0.859 280 R HN 0.560 nan 8.270 nan 0.000 0.474 281 D N -0.892 119.320 120.400 -0.312 0.000 2.289 281 D HA -0.051 4.590 4.640 0.000 0.000 0.207 281 D C 1.309 177.444 176.300 -0.275 0.000 0.966 281 D CA 0.923 54.756 54.000 -0.278 0.000 0.868 281 D CB 0.174 40.791 40.800 -0.304 0.000 0.943 281 D HN 0.401 nan 8.370 nan 0.000 0.514 282 I N -2.173 118.188 120.570 -0.349 0.000 3.968 282 I HA 0.105 4.275 4.170 0.000 0.000 0.328 282 I C 0.511 176.569 176.117 -0.100 0.000 1.290 282 I CA -0.322 60.841 61.300 -0.229 0.000 1.163 282 I CB -0.222 37.602 38.000 -0.294 0.000 1.024 282 I HN -0.388 nan 8.210 nan 0.000 0.413 283 V N 3.721 123.561 119.914 -0.123 0.000 2.644 283 V HA -0.112 4.008 4.120 0.000 0.000 0.305 283 V C 1.270 177.369 176.094 0.008 0.000 1.053 283 V CA 0.898 63.171 62.300 -0.045 0.000 1.186 283 V CB 0.313 32.066 31.823 -0.117 0.000 0.895 283 V HN 0.738 nan 8.190 nan 0.000 0.490 284 M N 2.006 121.687 119.600 0.135 0.000 2.818 284 M HA -0.167 4.313 4.480 0.000 0.000 0.204 284 M C -0.026 176.269 176.300 -0.007 0.000 0.552 284 M CA 0.645 55.881 55.300 -0.106 0.000 0.687 284 M CB -0.658 31.739 32.600 -0.337 0.000 2.512 284 M HN 0.886 nan 8.290 nan 0.000 0.563 285 D N 1.272 121.779 120.400 0.178 0.000 2.249 285 D HA 0.263 4.904 4.640 0.000 0.000 0.246 285 D C -1.496 175.027 176.300 0.372 0.000 1.114 285 D CA -1.322 52.818 54.000 0.233 0.000 0.854 285 D CB 1.292 42.202 40.800 0.183 0.000 1.132 285 D HN 0.193 nan 8.370 nan 0.000 0.461 286 P HA -0.153 nan 4.420 nan 0.000 0.218 286 P C 0.146 177.491 177.300 0.076 0.000 1.148 286 P CA 0.887 64.100 63.100 0.189 0.000 0.822 286 P CB 0.185 31.919 31.700 0.056 0.000 0.784 287 H N -0.622 118.524 119.070 0.126 0.000 2.964 287 H HA 0.062 4.618 4.556 0.000 0.000 0.368 287 H C 1.814 177.225 175.328 0.138 0.000 1.212 287 H CA 0.880 56.995 56.048 0.111 0.000 1.421 287 H CB 0.156 29.990 29.762 0.120 0.000 1.385 287 H HN -0.055 nan 8.280 nan 0.000 0.614 288 S N -0.523 115.313 115.700 0.226 0.000 2.456 288 S HA 0.077 4.547 4.470 0.000 0.000 0.224 288 S C 0.396 175.115 174.600 0.198 0.000 1.035 288 S CA 0.537 58.842 58.200 0.175 0.000 0.940 288 S CB 0.404 63.655 63.200 0.085 0.000 0.799 288 S HN 0.538 nan 8.310 nan 0.000 0.508 289 S N 0.243 116.076 115.700 0.221 0.000 2.572 289 S HA 0.632 5.102 4.470 0.000 0.000 0.274 289 S C -1.592 173.136 174.600 0.213 0.000 1.150 289 S CA -0.650 57.670 58.200 0.201 0.000 0.944 289 S CB 0.669 63.939 63.200 0.117 0.000 1.071 289 S HN 0.215 nan 8.310 nan 0.000 0.479 290 I N 4.356 125.073 120.570 0.244 0.000 2.448 290 I HA 0.356 4.526 4.170 0.000 0.000 0.281 290 I C -0.499 175.744 176.117 0.210 0.000 1.027 290 I CA -0.875 60.539 61.300 0.190 0.000 1.111 290 I CB 1.893 40.020 38.000 0.212 0.000 1.236 290 I HN 0.296 nan 8.210 nan 0.000 0.452 291 V N 4.986 124.978 119.914 0.131 0.000 2.508 291 V HA 0.038 4.158 4.120 0.000 0.000 0.281 291 V C 0.374 176.457 176.094 -0.020 0.000 1.041 291 V CA -0.012 62.345 62.300 0.094 0.000 1.016 291 V CB 1.139 33.067 31.823 0.175 0.000 0.984 291 V HN 0.637 nan 8.190 nan 0.000 0.478 292 D N 4.429 124.853 120.400 0.039 0.000 2.441 292 D HA 0.215 4.855 4.640 0.000 0.000 0.221 292 D C 1.184 177.462 176.300 -0.037 0.000 1.156 292 D CA 0.397 54.408 54.000 0.018 0.000 0.896 292 D CB 1.532 42.362 40.800 0.051 0.000 1.028 292 D HN 0.607 nan 8.370 nan 0.000 0.509 293 G N 3.764 112.433 108.800 -0.218 0.000 2.514 293 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 293 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 293 G C 1.417 176.342 174.900 0.041 0.000 1.198 293 G CA 0.512 45.565 45.100 -0.078 0.000 0.780 293 G HN 0.493 nan 8.290 nan 0.000 0.565 294 K N 0.157 120.562 120.400 0.008 0.000 2.293 294 K HA -0.037 4.283 4.320 0.000 0.000 0.204 294 K C 2.211 178.830 176.600 0.032 0.000 1.045 294 K CA 0.739 57.042 56.287 0.026 0.000 0.933 294 K CB -0.239 32.266 32.500 0.008 0.000 0.736 294 K HN 0.374 nan 8.250 nan 0.000 0.463 295 L N 0.542 121.792 121.223 0.044 0.000 2.529 295 L HA 0.028 4.368 4.340 0.000 0.000 0.223 295 L C 0.447 177.447 176.870 0.218 0.000 1.113 295 L CA 0.021 54.901 54.840 0.066 0.000 0.861 295 L CB -0.517 41.493 42.059 -0.082 0.000 1.012 295 L HN -0.041 nan 8.230 nan 0.000 0.461 296 T N 2.341 116.996 114.554 0.169 0.000 2.831 296 T HA 0.085 4.435 4.350 0.000 0.000 0.291 296 T C 0.344 175.097 174.700 0.089 0.000 0.981 296 T CA 0.295 62.475 62.100 0.133 0.000 1.174 296 T CB 0.524 69.457 68.868 0.107 0.000 0.929 296 T HN 0.027 nan 8.240 nan 0.000 0.532 297 K N 1.610 122.050 120.400 0.067 0.000 2.267 297 K HA 0.789 5.110 4.320 0.000 0.000 0.246 297 K C -0.739 175.855 176.600 -0.011 0.000 0.954 297 K CA -0.900 55.410 56.287 0.037 0.000 0.824 297 K CB 2.528 35.064 32.500 0.060 0.000 1.167 297 K HN 0.658 nan 8.250 nan 0.000 0.431 298 A N 3.107 125.916 122.820 -0.020 0.000 2.497 298 A HA 0.489 4.809 4.320 0.000 0.000 0.280 298 A C -0.940 176.622 177.584 -0.036 0.000 1.065 298 A CA -0.626 51.383 52.037 -0.047 0.000 0.781 298 A CB 0.381 19.337 19.000 -0.074 0.000 1.289 298 A HN 0.630 nan 8.150 nan 0.000 0.415 299 I N 3.918 124.467 120.570 -0.035 0.000 2.442 299 I HA 0.465 4.635 4.170 0.000 0.000 0.279 299 I C 1.226 177.324 176.117 -0.032 0.000 1.081 299 I CA 0.682 61.967 61.300 -0.025 0.000 1.197 299 I CB 0.615 38.606 38.000 -0.017 0.000 1.394 299 I HN 1.152 nan 8.210 nan 0.000 0.488 300 G N 5.765 114.544 108.800 -0.035 0.000 2.595 300 G HA2 -0.378 3.582 3.960 0.000 0.000 0.297 300 G HA3 -0.378 3.582 3.960 0.000 0.000 0.297 300 G C 0.718 175.586 174.900 -0.052 0.000 1.181 300 G CA 0.599 45.677 45.100 -0.036 0.000 0.963 300 G HN 0.712 nan 8.290 nan 0.000 0.541 301 N N 0.730 119.405 118.700 -0.043 0.000 2.203 301 N HA 0.337 5.077 4.740 0.000 0.000 0.207 301 N C 0.389 175.868 175.510 -0.052 0.000 1.130 301 N CA 0.332 53.352 53.050 -0.049 0.000 0.861 301 N CB 0.734 39.205 38.487 -0.026 0.000 1.005 301 N HN 0.661 nan 8.380 nan 0.000 0.507 302 L N 1.538 122.731 121.223 -0.050 0.000 2.277 302 L HA 0.477 4.818 4.340 0.000 0.000 0.284 302 L C -0.766 176.067 176.870 -0.061 0.000 1.028 302 L CA -0.822 53.990 54.840 -0.046 0.000 0.835 302 L CB 1.287 43.327 42.059 -0.030 0.000 1.215 302 L HN -0.124 nan 8.230 nan 0.000 0.425 303 V N 5.565 125.432 119.914 -0.078 0.000 2.850 303 V HA 0.616 4.736 4.120 0.000 0.000 0.315 303 V C -0.700 175.335 176.094 -0.097 0.000 1.064 303 V CA -0.725 61.520 62.300 -0.093 0.000 0.979 303 V CB 2.065 33.811 31.823 -0.129 0.000 1.039 303 V HN 0.856 nan 8.190 nan 0.000 0.452 304 K N 3.781 124.115 120.400 -0.109 0.000 2.507 304 K HA 0.721 5.041 4.320 0.000 0.000 0.252 304 K C -2.099 174.360 176.600 -0.236 0.000 0.943 304 K CA -0.488 55.684 56.287 -0.192 0.000 0.808 304 K CB 1.974 34.380 32.500 -0.156 0.000 1.142 304 K HN 0.526 nan 8.250 nan 0.000 0.426 305 V N 4.834 124.545 119.914 -0.339 0.000 2.735 305 V HA 0.561 4.681 4.120 0.000 0.000 0.310 305 V C -1.057 174.767 176.094 -0.450 0.000 1.061 305 V CA -0.783 61.369 62.300 -0.246 0.000 0.913 305 V CB 1.589 33.360 31.823 -0.086 0.000 1.005 305 V HN 0.612 nan 8.190 nan 0.000 0.428 306 F N 2.171 122.084 119.950 -0.061 0.000 2.469 306 F HA 0.807 5.334 4.527 0.000 0.000 0.332 306 F C 0.367 176.092 175.800 -0.125 0.000 1.103 306 F CA -0.575 57.345 58.000 -0.134 0.000 0.979 306 F CB 2.046 40.901 39.000 -0.241 0.000 1.137 306 F HN 0.545 nan 8.300 nan 0.000 0.463 307 A N 3.531 126.388 122.820 0.063 0.000 2.357 307 A HA 0.549 4.869 4.320 0.000 0.000 0.295 307 A C -1.517 176.202 177.584 0.224 0.000 1.121 307 A CA -0.641 51.465 52.037 0.115 0.000 0.742 307 A CB 0.307 19.377 19.000 0.116 0.000 1.181 307 A HN 0.853 nan 8.150 nan 0.000 0.454 308 W N 1.496 122.937 121.300 0.235 0.000 2.184 308 W HA 0.512 5.172 4.660 0.000 0.000 0.338 308 W C 0.014 176.759 176.519 0.377 0.000 1.257 308 W CA 0.741 58.219 57.345 0.220 0.000 1.243 308 W CB 0.740 30.254 29.460 0.090 0.000 1.122 308 W HN 0.725 nan 8.180 nan 0.000 0.585 309 Y N -0.379 120.145 120.300 0.372 0.000 2.522 309 Y HA 0.169 4.719 4.550 0.000 0.000 0.326 309 Y C -1.353 174.665 175.900 0.197 0.000 1.198 309 Y CA -1.978 56.275 58.100 0.254 0.000 1.112 309 Y CB 0.346 38.938 38.460 0.220 0.000 1.342 309 Y HN 0.295 nan 8.280 nan 0.000 0.460 310 D N 3.945 124.458 120.400 0.188 0.000 2.453 310 D HA 0.070 4.710 4.640 0.000 0.000 0.223 310 D C 0.789 177.214 176.300 0.209 0.000 1.183 310 D CA 0.070 54.140 54.000 0.118 0.000 0.933 310 D CB 0.292 41.235 40.800 0.239 0.000 1.038 310 D HN 0.763 nan 8.370 nan 0.000 0.513 311 N N 2.637 121.367 118.700 0.049 0.000 2.493 311 N HA -0.227 4.513 4.740 0.000 0.000 0.191 311 N C 0.797 176.462 175.510 0.258 0.000 1.041 311 N CA 1.062 54.248 53.050 0.227 0.000 0.904 311 N CB 0.216 38.759 38.487 0.093 0.000 0.948 311 N HN 0.573 nan 8.380 nan 0.000 0.446 312 E N -0.525 119.837 120.200 0.271 0.000 2.101 312 E HA 0.040 4.390 4.350 0.000 0.000 0.194 312 E C 1.553 178.350 176.600 0.327 0.000 0.950 312 E CA -0.362 56.232 56.400 0.323 0.000 0.917 312 E CB -0.205 29.734 29.700 0.399 0.000 0.963 312 E HN 0.261 nan 8.360 nan 0.000 0.476 313 W N 1.686 123.060 121.300 0.122 0.000 2.358 313 W HA -0.105 4.555 4.660 0.000 0.000 0.303 313 W C 1.859 178.392 176.519 0.024 0.000 1.208 313 W CA 1.914 59.222 57.345 -0.061 0.000 1.274 313 W CB -0.222 29.113 29.460 -0.208 0.000 1.138 313 W HN 0.184 nan 8.180 nan 0.000 0.515 314 G N -0.503 108.455 108.800 0.263 0.000 2.433 314 G HA2 -0.394 3.566 3.960 0.000 0.000 0.216 314 G HA3 -0.394 3.566 3.960 0.000 0.000 0.216 314 G C 1.279 176.226 174.900 0.077 0.000 1.186 314 G CA 1.199 46.401 45.100 0.169 0.000 0.779 314 G HN 0.381 nan 8.290 nan 0.000 0.543 315 Y N 2.091 122.434 120.300 0.071 0.000 2.165 315 Y HA -0.082 4.468 4.550 0.000 0.000 0.286 315 Y C 2.924 178.788 175.900 -0.061 0.000 1.155 315 Y CA 1.563 59.684 58.100 0.036 0.000 1.164 315 Y CB -0.385 38.134 38.460 0.099 0.000 0.978 315 Y HN 0.250 nan 8.280 nan 0.000 0.513 316 A N 0.178 122.953 122.820 -0.075 0.000 2.019 316 A HA -0.211 4.109 4.320 0.000 0.000 0.219 316 A C 2.117 179.463 177.584 -0.397 0.000 1.164 316 A CA 1.758 53.648 52.037 -0.246 0.000 0.644 316 A CB -0.723 18.108 19.000 -0.282 0.000 0.805 316 A HN 0.633 nan 8.150 nan 0.000 0.449 317 N N -0.770 117.673 118.700 -0.429 0.000 2.331 317 N HA -0.075 4.665 4.740 0.000 0.000 0.180 317 N C 1.746 177.076 175.510 -0.301 0.000 1.019 317 N CA 0.583 53.397 53.050 -0.393 0.000 0.881 317 N CB -0.115 38.165 38.487 -0.346 0.000 0.972 317 N HN 0.314 nan 8.380 nan 0.000 0.435 318 R N 0.670 120.982 120.500 -0.314 0.000 2.075 318 R HA 0.054 4.394 4.340 0.000 0.000 0.226 318 R C 2.256 178.347 176.300 -0.347 0.000 1.114 318 R CA 0.423 56.336 56.100 -0.312 0.000 0.972 318 R CB -1.004 29.098 30.300 -0.331 0.000 0.869 318 R HN 0.057 nan 8.270 nan 0.000 0.437 319 V N 1.558 121.207 119.914 -0.442 0.000 2.287 319 V HA -0.241 3.879 4.120 0.000 0.000 0.248 319 V C 2.547 178.504 176.094 -0.229 0.000 1.053 319 V CA 2.059 64.153 62.300 -0.344 0.000 1.027 319 V CB -0.932 30.702 31.823 -0.315 0.000 0.646 319 V HN 0.314 nan 8.190 nan 0.000 0.447 320 A N -0.347 122.338 122.820 -0.226 0.000 1.933 320 A HA -0.261 4.059 4.320 0.000 0.000 0.218 320 A C 1.963 179.448 177.584 -0.165 0.000 1.175 320 A CA 2.066 53.996 52.037 -0.178 0.000 0.628 320 A CB -0.673 18.207 19.000 -0.201 0.000 0.814 320 A HN 0.539 nan 8.150 nan 0.000 0.444 321 D N -0.656 119.631 120.400 -0.190 0.000 2.123 321 D HA -0.126 4.514 4.640 0.000 0.000 0.196 321 D C 1.743 177.952 176.300 -0.153 0.000 0.992 321 D CA 1.038 54.938 54.000 -0.166 0.000 0.833 321 D CB -0.245 40.443 40.800 -0.187 0.000 0.954 321 D HN 0.323 nan 8.370 nan 0.000 0.455 322 L N 0.071 121.189 121.223 -0.175 0.000 2.141 322 L HA -0.068 4.272 4.340 0.000 0.000 0.209 322 L C 2.011 178.786 176.870 -0.158 0.000 1.094 322 L CA 1.095 55.829 54.840 -0.175 0.000 0.763 322 L CB -0.240 41.703 42.059 -0.192 0.000 0.908 322 L HN -0.094 nan 8.230 nan 0.000 0.437 323 V N -0.265 119.569 119.914 -0.134 0.000 2.515 323 V HA -0.177 3.943 4.120 0.000 0.000 0.250 323 V C 2.517 178.563 176.094 -0.080 0.000 1.058 323 V CA 1.408 63.646 62.300 -0.104 0.000 1.064 323 V CB -0.612 31.159 31.823 -0.087 0.000 0.675 323 V HN 0.450 nan 8.190 nan 0.000 0.461 324 E N -0.125 120.027 120.200 -0.081 0.000 2.047 324 E HA -0.183 4.167 4.350 0.000 0.000 0.191 324 E C 2.159 178.736 176.600 -0.037 0.000 0.987 324 E CA 0.929 57.296 56.400 -0.055 0.000 0.799 324 E CB -0.431 29.232 29.700 -0.061 0.000 0.752 324 E HN 0.421 nan 8.360 nan 0.000 0.449 325 L N 0.956 122.148 121.223 -0.052 0.000 2.012 325 L HA -0.158 4.182 4.340 0.000 0.000 0.210 325 L C 2.436 179.304 176.870 -0.003 0.000 1.073 325 L CA 1.233 56.059 54.840 -0.023 0.000 0.748 325 L CB -0.493 41.534 42.059 -0.054 0.000 0.891 325 L HN -0.085 nan 8.230 nan 0.000 0.431 326 V N -0.584 119.282 119.914 -0.080 0.000 2.407 326 V HA -0.300 3.821 4.120 0.000 0.000 0.248 326 V C 2.421 178.549 176.094 0.056 0.000 1.055 326 V CA 1.845 64.132 62.300 -0.022 0.000 1.049 326 V CB -0.494 31.273 31.823 -0.093 0.000 0.662 326 V HN 0.407 nan 8.190 nan 0.000 0.455 327 L N -0.328 120.904 121.223 0.015 0.000 2.179 327 L HA -0.109 4.232 4.340 0.000 0.000 0.208 327 L C 2.524 179.414 176.870 0.033 0.000 1.096 327 L CA 1.473 56.325 54.840 0.020 0.000 0.779 327 L CB -0.507 41.552 42.059 -0.001 0.000 0.922 327 L HN 0.304 nan 8.230 nan 0.000 0.443 328 K N 1.034 121.455 120.400 0.036 0.000 2.148 328 K HA -0.110 4.210 4.320 0.000 0.000 0.204 328 K C 0.837 177.471 176.600 0.057 0.000 1.050 328 K CA 1.175 57.486 56.287 0.038 0.000 0.942 328 K CB 0.262 32.783 32.500 0.035 0.000 0.724 328 K HN 0.169 nan 8.250 nan 0.000 0.446 329 K N 1.047 121.506 120.400 0.099 0.000 3.010 329 K HA 0.170 4.491 4.320 0.000 0.000 0.211 329 K C 0.158 176.833 176.600 0.125 0.000 1.146 329 K CA -0.366 55.986 56.287 0.109 0.000 1.070 329 K CB 1.322 33.920 32.500 0.164 0.000 0.908 329 K HN 0.185 nan 8.250 nan 0.000 0.463 330 G N 0.928 109.785 108.800 0.094 0.000 2.661 330 G HA2 0.171 4.131 3.960 0.000 0.000 0.272 330 G HA3 0.171 4.131 3.960 0.000 0.000 0.272 330 G C 0.345 175.289 174.900 0.074 0.000 1.296 330 G CA -0.281 44.874 45.100 0.092 0.000 0.998 330 G HN 0.124 nan 8.290 nan 0.000 0.553 331 V N 0.000 119.958 119.914 0.074 0.000 2.409 331 V HA 0.000 4.120 4.120 0.000 0.000 0.244 331 V CA 0.000 62.336 62.300 0.060 0.000 1.235 331 V CB 0.000 31.885 31.823 0.103 0.000 1.184 331 V HN 0.000 nan 8.190 nan 0.000 0.556