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 1tmf_1_3 DATA FIRST_RESID 1 DATA SEQUENCE SPIPVTVREH KGCFYSTNPD TTVPIYGKTI STPSDYMCGE FSDLLELCKL DATA SEQUENCE PTFLGNPNTN NKRYPYFSAT NSVPATSMVD YQVALSCSCM ANSMLAAVAR DATA SEQUENCE NFNQYRGSLN FLFVFTGAAM VKGKFLIAYT PPGAGKPTTR DQAMQSTYAI DATA SEQUENCE WDLGLNSSFN FTAPFISPTH YRQTSYTSPT ITSVDGWVTV WQLTPLTYPS DATA SEQUENCE GTPTNSDILT LVSAGDDFTL RMPISPTKWV PQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 P HA 0.405 nan 4.420 nan 0.000 0.268 2 P C -0.960 176.341 177.300 0.001 0.000 1.204 2 P CA -0.282 62.819 63.100 0.001 0.000 0.768 2 P CB 0.020 31.721 31.700 0.001 0.000 0.842 3 I N 5.153 125.724 120.570 0.001 0.000 2.337 3 I HA 0.184 4.354 4.170 0.000 0.000 0.291 3 I C -1.689 174.429 176.117 0.001 0.000 1.046 3 I CA -1.771 59.529 61.300 0.001 0.000 1.324 3 I CB -0.233 37.768 38.000 0.001 0.000 1.409 3 I HN 0.281 nan 8.210 nan 0.000 0.494 4 P HA 0.236 nan 4.420 nan 0.000 0.268 4 P C -0.905 176.395 177.300 -0.001 0.000 1.205 4 P CA -0.207 62.892 63.100 -0.001 0.000 0.771 4 P CB 0.564 32.263 31.700 -0.001 0.000 0.858 5 V N -0.858 119.056 119.914 -0.001 0.000 2.709 5 V HA 0.536 4.656 4.120 0.000 0.000 0.308 5 V C -0.221 175.871 176.094 -0.004 0.000 1.062 5 V CA -0.564 61.735 62.300 -0.001 0.000 0.901 5 V CB 1.797 33.621 31.823 0.002 0.000 1.003 5 V HN 0.429 nan 8.190 nan 0.000 0.425 6 T N 4.354 118.904 114.554 -0.007 0.000 2.727 6 T HA 0.430 4.780 4.350 0.000 0.000 0.298 6 T C 0.087 174.777 174.700 -0.017 0.000 0.942 6 T CA -0.044 62.048 62.100 -0.012 0.000 0.997 6 T CB 0.805 69.664 68.868 -0.015 0.000 0.917 6 T HN 1.310 nan 8.240 nan 0.000 0.487 7 V N 4.037 123.940 119.914 -0.017 0.000 2.488 7 V HA 0.514 4.634 4.120 0.000 0.000 0.277 7 V C 0.436 176.501 176.094 -0.049 0.000 1.046 7 V CA -0.790 61.497 62.300 -0.022 0.000 0.986 7 V CB 0.435 32.252 31.823 -0.010 0.000 0.989 7 V HN 0.722 nan 8.190 nan 0.000 0.475 8 R N 3.175 123.629 120.500 -0.078 0.000 2.582 8 R HA 0.232 4.572 4.340 0.000 0.000 0.271 8 R C 1.521 177.693 176.300 -0.213 0.000 1.078 8 R CA 0.363 56.359 56.100 -0.174 0.000 1.127 8 R CB 0.965 31.112 30.300 -0.255 0.000 1.038 8 R HN 0.989 nan 8.270 nan 0.000 0.500 9 E N 1.793 121.835 120.200 -0.263 0.000 2.065 9 E HA -0.329 4.021 4.350 0.000 0.000 0.201 9 E C 1.367 177.921 176.600 -0.076 0.000 1.016 9 E CA 1.833 58.140 56.400 -0.155 0.000 0.818 9 E CB -0.437 29.186 29.700 -0.129 0.000 0.749 9 E HN 0.616 nan 8.360 nan 0.000 0.453 10 H N 1.371 120.478 119.070 0.061 0.000 2.287 10 H HA -0.126 4.430 4.556 0.000 0.000 0.292 10 H C 1.443 176.806 175.328 0.058 0.000 1.068 10 H CA 1.740 57.836 56.048 0.080 0.000 1.192 10 H CB -0.599 29.261 29.762 0.163 0.000 1.360 10 H HN 0.216 nan 8.280 nan 0.000 0.516 11 K N -1.528 118.994 120.400 0.204 0.000 3.599 11 K HA -0.207 4.113 4.320 0.000 0.000 0.317 11 K C 1.342 178.009 176.600 0.112 0.000 0.781 11 K CA 1.470 57.825 56.287 0.114 0.000 1.375 11 K CB -1.510 31.019 32.500 0.049 0.000 1.412 11 K HN 0.600 nan 8.250 nan 0.000 0.455 12 G N -0.693 108.166 108.800 0.098 0.000 4.250 12 G HA2 0.473 4.433 3.960 0.000 0.000 0.295 12 G HA3 0.473 4.433 3.960 0.000 0.000 0.295 12 G C 0.111 175.050 174.900 0.064 0.000 1.081 12 G CA 0.113 45.258 45.100 0.075 0.000 0.854 12 G HN 0.608 nan 8.290 nan 0.000 0.524 13 C N 0.646 119.987 119.300 0.069 0.000 2.536 13 C HA 0.793 5.253 4.460 0.000 0.000 0.396 13 C C -0.213 174.784 174.990 0.011 0.000 1.279 13 C CA -0.802 58.172 59.018 -0.073 0.000 2.148 13 C CB -0.088 27.477 27.740 -0.292 0.000 2.584 13 C HN 0.396 nan 8.230 nan 0.000 0.579 14 F N 4.552 124.350 119.950 -0.253 0.000 2.402 14 F HA 0.665 5.192 4.527 0.000 0.000 0.355 14 F C -1.088 174.555 175.800 -0.261 0.000 1.123 14 F CA -1.952 55.963 58.000 -0.142 0.000 1.021 14 F CB 0.242 39.196 39.000 -0.077 0.000 1.160 14 F HN 0.613 nan 8.300 nan 0.000 0.451 15 Y N 4.238 124.678 120.300 0.234 0.000 2.326 15 Y HA 0.258 4.808 4.550 0.000 0.000 0.337 15 Y C 1.664 177.528 175.900 -0.059 0.000 1.023 15 Y CA 0.151 58.178 58.100 -0.122 0.000 1.143 15 Y CB 1.790 40.237 38.460 -0.021 0.000 1.183 15 Y HN 0.705 nan 8.280 nan 0.000 0.485 16 S N 1.366 116.903 115.700 -0.272 0.000 2.345 16 S HA -0.181 4.289 4.470 0.000 0.000 0.220 16 S C 1.816 176.506 174.600 0.150 0.000 1.031 16 S CA 1.908 60.073 58.200 -0.060 0.000 0.996 16 S CB -0.522 62.572 63.200 -0.176 0.000 0.882 16 S HN 0.832 nan 8.310 nan 0.000 0.445 17 T N 0.234 114.835 114.554 0.078 0.000 3.244 17 T HA 0.215 4.565 4.350 0.000 0.000 0.254 17 T C 0.249 174.988 174.700 0.065 0.000 1.024 17 T CA -0.443 61.693 62.100 0.061 0.000 0.920 17 T CB -1.466 67.410 68.868 0.014 0.000 1.042 17 T HN 0.556 nan 8.240 nan 0.000 0.572 18 N N 2.895 121.671 118.700 0.126 0.000 2.423 18 N HA 0.097 4.837 4.740 0.000 0.000 0.275 18 N C -2.266 173.268 175.510 0.041 0.000 1.283 18 N CA -1.368 51.728 53.050 0.076 0.000 0.932 18 N CB 0.574 39.161 38.487 0.168 0.000 1.185 18 N HN 0.160 nan 8.380 nan 0.000 0.483 19 P HA 0.085 nan 4.420 nan 0.000 0.252 19 P C -1.374 175.922 177.300 -0.008 0.000 1.694 19 P CA 0.470 63.567 63.100 -0.004 0.000 1.163 19 P CB -0.129 31.560 31.700 -0.019 0.000 1.934 20 D N 0.405 120.812 120.400 0.012 0.000 2.785 20 D HA 0.018 4.658 4.640 0.000 0.000 0.239 20 D C -0.251 176.059 176.300 0.017 0.000 1.142 20 D CA -0.328 53.677 54.000 0.009 0.000 0.734 20 D CB 0.814 41.615 40.800 0.002 0.000 1.820 20 D HN 0.155 nan 8.370 nan 0.000 0.461 21 T N 0.481 115.041 114.554 0.011 0.000 2.600 21 T HA 0.426 4.776 4.350 0.000 0.000 0.369 21 T C 0.621 175.324 174.700 0.005 0.000 1.055 21 T CA 0.663 62.767 62.100 0.007 0.000 1.051 21 T CB 0.688 69.559 68.868 0.005 0.000 1.106 21 T HN 0.675 nan 8.240 nan 0.000 0.524 22 T N -2.129 112.423 114.554 -0.003 0.000 2.645 22 T HA 0.479 4.829 4.350 0.000 0.000 0.300 22 T C -1.250 173.446 174.700 -0.007 0.000 1.210 22 T CA -0.198 61.896 62.100 -0.010 0.000 1.034 22 T CB 1.263 70.113 68.868 -0.030 0.000 1.537 22 T HN 1.031 nan 8.240 nan 0.000 0.492 23 V N 3.399 123.307 119.914 -0.010 0.000 2.546 23 V HA 0.648 4.768 4.120 0.000 0.000 0.284 23 V C -1.635 174.460 176.094 0.001 0.000 1.050 23 V CA -1.329 60.970 62.300 -0.003 0.000 0.981 23 V CB 0.700 32.521 31.823 -0.003 0.000 0.990 23 V HN 0.889 nan 8.190 nan 0.000 0.474 24 P HA 0.351 nan 4.420 nan 0.000 0.327 24 P C 0.506 177.826 177.300 0.033 0.000 1.342 24 P CA 0.826 63.940 63.100 0.023 0.000 0.761 24 P CB 0.471 32.187 31.700 0.026 0.000 1.675 25 I N -7.301 113.307 120.570 0.062 0.000 5.329 25 I HA 0.166 4.336 4.170 0.000 0.000 0.325 25 I C -0.879 175.331 176.117 0.155 0.000 1.054 25 I CA -0.203 61.150 61.300 0.089 0.000 1.623 25 I CB 0.261 38.312 38.000 0.085 0.000 2.122 25 I HN -0.003 nan 8.210 nan 0.000 0.689 26 Y N 3.442 123.736 120.300 -0.009 0.000 2.575 26 Y HA 0.805 5.355 4.550 0.000 0.000 0.326 26 Y C 0.472 176.369 175.900 -0.006 0.000 0.979 26 Y CA -0.231 57.865 58.100 -0.007 0.000 1.286 26 Y CB 1.334 39.790 38.460 -0.007 0.000 1.093 26 Y HN 0.291 nan 8.280 nan 0.000 0.501 27 G N 1.707 110.508 108.800 0.002 0.000 2.705 27 G HA2 0.319 4.279 3.960 0.000 0.000 0.299 27 G HA3 0.319 4.279 3.960 0.000 0.000 0.299 27 G C -0.292 174.591 174.900 -0.028 0.000 1.315 27 G CA -0.982 44.119 45.100 0.002 0.000 1.045 27 G HN 0.516 nan 8.290 nan 0.000 0.517 28 K N -1.393 118.999 120.400 -0.013 0.000 2.960 28 K HA -0.194 4.126 4.320 0.000 0.000 0.259 28 K C 0.294 176.887 176.600 -0.011 0.000 1.025 28 K CA 1.019 57.296 56.287 -0.017 0.000 0.756 28 K CB -1.114 31.366 32.500 -0.033 0.000 1.221 28 K HN 0.605 nan 8.250 nan 0.000 0.483 29 T N 0.625 115.186 114.554 0.012 0.000 2.738 29 T HA 0.487 4.837 4.350 0.000 0.000 0.298 29 T C 0.246 174.971 174.700 0.042 0.000 0.962 29 T CA -0.762 61.362 62.100 0.040 0.000 0.972 29 T CB 0.295 69.231 68.868 0.113 0.000 0.928 29 T HN 0.184 nan 8.240 nan 0.000 0.474 30 I N 4.355 124.945 120.570 0.033 0.000 2.474 30 I HA 0.436 4.606 4.170 0.000 0.000 0.287 30 I C 1.259 177.396 176.117 0.033 0.000 1.048 30 I CA -0.320 60.996 61.300 0.027 0.000 1.383 30 I CB 1.039 39.050 38.000 0.018 0.000 1.412 30 I HN 0.764 nan 8.210 nan 0.000 0.531 31 S N 3.609 119.326 115.700 0.028 0.000 2.585 31 S HA 0.644 5.114 4.470 0.000 0.000 0.277 31 S C 0.502 175.119 174.600 0.027 0.000 1.241 31 S CA -0.497 57.720 58.200 0.028 0.000 1.041 31 S CB 0.510 63.724 63.200 0.023 0.000 0.987 31 S HN 0.791 nan 8.310 nan 0.000 0.512 32 T N 4.346 118.918 114.554 0.029 0.000 2.829 32 T HA 0.513 4.863 4.350 0.000 0.000 0.293 32 T C -1.368 173.358 174.700 0.043 0.000 0.970 32 T CA -1.036 61.084 62.100 0.032 0.000 1.168 32 T CB -0.985 67.902 68.868 0.033 0.000 0.911 32 T HN 0.494 nan 8.240 nan 0.000 0.535 33 P HA 0.520 nan 4.420 nan 0.000 0.273 33 P C 0.565 177.932 177.300 0.112 0.000 1.250 33 P CA -0.121 63.017 63.100 0.063 0.000 0.793 33 P CB 0.572 32.307 31.700 0.058 0.000 1.011 34 S N -0.654 115.114 115.700 0.112 0.000 3.884 34 S HA 0.592 5.062 4.470 0.000 0.000 0.212 34 S C 0.396 175.122 174.600 0.210 0.000 1.037 34 S CA 0.828 59.121 58.200 0.156 0.000 1.611 34 S CB -0.280 62.928 63.200 0.015 0.000 0.898 34 S HN 0.434 nan 8.310 nan 0.000 0.672 35 D N -3.175 117.297 120.400 0.120 0.000 1.938 35 D HA -0.170 4.470 4.640 0.000 0.000 0.258 35 D C 0.430 176.808 176.300 0.130 0.000 0.662 35 D CA 1.560 55.639 54.000 0.131 0.000 1.381 35 D CB -1.264 39.638 40.800 0.170 0.000 1.413 35 D HN 0.674 nan 8.370 nan 0.000 0.763 36 Y N 0.992 121.288 120.300 -0.005 0.000 2.532 36 Y HA 0.633 5.183 4.550 0.000 0.000 0.283 36 Y C 0.138 176.035 175.900 -0.005 0.000 1.181 36 Y CA -0.330 57.768 58.100 -0.004 0.000 1.256 36 Y CB -0.067 38.392 38.460 -0.003 0.000 1.112 36 Y HN 0.037 nan 8.280 nan 0.000 0.521 37 M N 1.962 121.197 119.600 -0.608 0.000 2.158 37 M HA 0.284 4.764 4.480 0.000 0.000 0.326 37 M C -0.867 175.267 176.300 -0.277 0.000 1.014 37 M CA -0.613 54.316 55.300 -0.619 0.000 0.961 37 M CB 0.428 32.543 32.600 -0.808 0.000 1.327 37 M HN 0.495 nan 8.290 nan 0.000 0.393 38 C N 2.752 121.949 119.300 -0.171 0.000 2.703 38 C HA 0.593 5.053 4.460 0.000 0.000 0.411 38 C C 1.468 176.408 174.990 -0.084 0.000 1.290 38 C CA 1.533 60.496 59.018 -0.091 0.000 2.054 38 C CB -0.180 27.534 27.740 -0.044 0.000 2.732 38 C HN 1.091 nan 8.230 nan 0.000 0.650 39 G N 4.027 112.797 108.800 -0.049 0.000 2.309 39 G HA2 -0.122 3.838 3.960 0.000 0.000 0.183 39 G HA3 -0.122 3.838 3.960 0.000 0.000 0.183 39 G C -0.461 174.404 174.900 -0.059 0.000 1.063 39 G CA 0.196 45.288 45.100 -0.015 0.000 0.768 39 G HN 0.969 nan 8.290 nan 0.000 0.490 40 E N 0.379 120.531 120.200 -0.079 0.000 2.115 40 E HA 0.590 4.940 4.350 0.000 0.000 0.282 40 E C 0.170 176.738 176.600 -0.054 0.000 0.987 40 E CA -1.101 55.203 56.400 -0.160 0.000 0.797 40 E CB 0.317 29.942 29.700 -0.126 0.000 1.086 40 E HN 0.410 nan 8.360 nan 0.000 0.397 41 F N 2.781 122.722 119.950 -0.015 0.000 2.411 41 F HA 0.576 5.103 4.527 0.000 0.000 0.352 41 F C 0.891 176.691 175.800 -0.001 0.000 1.123 41 F CA -0.773 57.221 58.000 -0.009 0.000 1.044 41 F CB 0.992 39.987 39.000 -0.009 0.000 1.135 41 F HN 0.377 nan 8.300 nan 0.000 0.461 42 S N 1.107 116.916 115.700 0.182 0.000 2.388 42 S HA 0.006 4.476 4.470 0.000 0.000 0.223 42 S C 0.476 175.165 174.600 0.147 0.000 1.034 42 S CA 0.853 59.120 58.200 0.111 0.000 0.963 42 S CB -0.224 63.015 63.200 0.065 0.000 0.827 42 S HN 0.700 nan 8.310 nan 0.000 0.481 43 D N -0.610 119.882 120.400 0.152 0.000 2.198 43 D HA 0.548 5.188 4.640 0.000 0.000 0.247 43 D C 0.627 176.993 176.300 0.110 0.000 1.010 43 D CA -0.616 53.451 54.000 0.111 0.000 0.880 43 D CB 1.607 42.438 40.800 0.053 0.000 1.209 43 D HN -0.013 nan 8.370 nan 0.000 0.451 44 L N 2.600 123.874 121.223 0.084 0.000 2.095 44 L HA 0.106 4.446 4.340 0.000 0.000 0.204 44 L C 2.370 179.199 176.870 -0.069 0.000 1.080 44 L CA 0.859 55.719 54.840 0.033 0.000 0.759 44 L CB -0.489 41.638 42.059 0.112 0.000 0.914 44 L HN 0.558 nan 8.230 nan 0.000 0.439 45 L N -0.389 120.792 121.223 -0.070 0.000 2.010 45 L HA -0.341 3.999 4.340 0.000 0.000 0.219 45 L C 2.000 178.807 176.870 -0.105 0.000 1.077 45 L CA 1.553 56.343 54.840 -0.083 0.000 0.773 45 L CB -0.305 41.724 42.059 -0.049 0.000 0.892 45 L HN 0.313 nan 8.230 nan 0.000 0.436 46 E N -0.750 119.397 120.200 -0.088 0.000 2.526 46 E HA -0.210 4.140 4.350 0.000 0.000 0.206 46 E C 1.359 177.845 176.600 -0.189 0.000 1.139 46 E CA 0.246 56.583 56.400 -0.105 0.000 0.913 46 E CB 0.072 29.738 29.700 -0.056 0.000 0.868 46 E HN 0.412 nan 8.360 nan 0.000 0.564 47 L N -1.749 119.341 121.223 -0.222 0.000 2.614 47 L HA 0.170 4.510 4.340 0.000 0.000 0.185 47 L C 1.314 178.044 176.870 -0.232 0.000 1.098 47 L CA 0.109 54.775 54.840 -0.291 0.000 0.852 47 L CB 0.147 42.002 42.059 -0.340 0.000 1.213 47 L HN 0.052 nan 8.230 nan 0.000 0.491 48 C N 2.706 121.875 119.300 -0.218 0.000 2.463 48 C HA 0.212 4.672 4.460 0.000 0.000 0.430 48 C C 0.792 175.594 174.990 -0.313 0.000 1.288 48 C CA -0.017 58.848 59.018 -0.255 0.000 1.619 48 C CB -2.339 25.246 27.740 -0.259 0.000 1.864 48 C HN 0.461 nan 8.230 nan 0.000 0.595 49 K N 0.711 120.961 120.400 -0.250 0.000 2.761 49 K HA 0.256 4.576 4.320 0.000 0.000 0.196 49 K C -0.963 175.522 176.600 -0.192 0.000 1.134 49 K CA -0.179 55.970 56.287 -0.229 0.000 1.082 49 K CB 0.352 32.748 32.500 -0.174 0.000 0.768 49 K HN 0.332 nan 8.250 nan 0.000 0.475 50 L N 3.008 124.117 121.223 -0.191 0.000 2.427 50 L HA 0.361 4.701 4.340 0.000 0.000 0.264 50 L C -2.591 174.170 176.870 -0.182 0.000 0.989 50 L CA -1.793 52.945 54.840 -0.170 0.000 0.865 50 L CB 1.569 43.532 42.059 -0.160 0.000 1.209 50 L HN -0.107 nan 8.230 nan 0.000 0.430 51 P HA 0.075 nan 4.420 nan 0.000 0.269 51 P C 0.225 177.403 177.300 -0.204 0.000 1.209 51 P CA -0.026 62.958 63.100 -0.195 0.000 0.776 51 P CB 1.464 33.047 31.700 -0.194 0.000 0.876 52 T N 0.184 114.640 114.554 -0.164 0.000 3.028 52 T HA 0.338 4.689 4.350 0.000 0.000 0.250 52 T C -0.874 173.820 174.700 -0.011 0.000 0.979 52 T CA 0.142 62.168 62.100 -0.123 0.000 1.004 52 T CB 0.030 68.869 68.868 -0.049 0.000 1.120 52 T HN 0.219 nan 8.240 nan 0.000 0.482 53 F N 2.283 122.223 119.950 -0.016 0.000 2.631 53 F HA 0.147 4.674 4.527 0.000 0.000 0.262 53 F C -1.201 174.613 175.800 0.024 0.000 0.821 53 F CA -1.603 56.410 58.000 0.021 0.000 1.193 53 F CB -0.618 38.408 39.000 0.043 0.000 1.420 53 F HN 0.123 nan 8.300 nan 0.000 0.814 54 L N 2.109 123.485 121.223 0.254 0.000 2.283 54 L HA 0.769 5.109 4.340 0.000 0.000 0.287 54 L C 0.606 177.562 176.870 0.143 0.000 1.073 54 L CA -0.072 54.862 54.840 0.157 0.000 0.822 54 L CB 0.433 42.564 42.059 0.120 0.000 1.186 54 L HN 0.737 nan 8.230 nan 0.000 0.436 55 G N 3.354 112.194 108.800 0.068 0.000 2.372 55 G HA2 0.104 4.064 3.960 0.000 0.000 0.286 55 G HA3 0.104 4.064 3.960 0.000 0.000 0.286 55 G C 0.019 174.915 174.900 -0.008 0.000 1.153 55 G CA -0.410 44.683 45.100 -0.012 0.000 0.985 55 G HN 0.821 nan 8.290 nan 0.000 0.429 56 N N 3.463 122.141 118.700 -0.036 0.000 2.402 56 N HA 0.299 5.039 4.740 0.000 0.000 0.252 56 N C -2.040 173.407 175.510 -0.104 0.000 1.118 56 N CA -0.934 52.079 53.050 -0.063 0.000 0.945 56 N CB 1.411 39.857 38.487 -0.068 0.000 1.147 56 N HN 0.288 nan 8.380 nan 0.000 0.495 57 P HA 0.070 nan 4.420 nan 0.000 0.271 57 P C -0.987 176.272 177.300 -0.067 0.000 1.233 57 P CA -0.111 62.928 63.100 -0.102 0.000 0.789 57 P CB 0.674 32.324 31.700 -0.083 0.000 0.951 58 N N -0.672 117.991 118.700 -0.062 0.000 2.999 58 N HA 0.049 4.789 4.740 0.000 0.000 0.244 58 N C -1.088 174.413 175.510 -0.014 0.000 1.106 58 N CA -0.218 52.825 53.050 -0.012 0.000 1.018 58 N CB 0.881 39.394 38.487 0.043 0.000 1.600 58 N HN 0.549 nan 8.380 nan 0.000 0.621 59 T N 1.439 115.984 114.554 -0.015 0.000 2.406 59 T HA -0.171 4.179 4.350 0.000 0.000 0.186 59 T C 0.375 175.069 174.700 -0.011 0.000 1.170 59 T CA 1.352 63.444 62.100 -0.014 0.000 3.679 59 T CB -0.693 68.172 68.868 -0.005 0.000 0.673 59 T HN 0.819 nan 8.240 nan 0.000 0.243 60 N N 2.701 121.383 118.700 -0.030 0.000 2.462 60 N HA -0.129 4.611 4.740 0.000 0.000 0.297 60 N C -0.279 175.191 175.510 -0.066 0.000 1.587 60 N CA 0.226 53.253 53.050 -0.038 0.000 3.051 60 N CB -0.391 38.077 38.487 -0.031 0.000 1.585 60 N HN 0.888 nan 8.380 nan 0.000 1.108 61 N N 1.230 119.883 118.700 -0.077 0.000 2.586 61 N HA -0.182 4.558 4.740 0.000 0.000 0.282 61 N C -0.778 174.640 175.510 -0.154 0.000 1.171 61 N CA 0.903 53.894 53.050 -0.099 0.000 0.733 61 N CB -0.283 38.162 38.487 -0.070 0.000 0.910 61 N HN 0.251 nan 8.380 nan 0.000 0.548 62 K N 2.203 122.457 120.400 -0.242 0.000 3.146 62 K HA 0.094 4.414 4.320 0.000 0.000 0.168 62 K C -0.086 176.113 176.600 -0.669 0.000 1.075 62 K CA -0.634 55.378 56.287 -0.458 0.000 0.843 62 K CB 0.396 32.611 32.500 -0.476 0.000 1.002 62 K HN 0.378 nan 8.250 nan 0.000 0.597 63 R N 0.033 120.306 120.500 -0.378 0.000 2.740 63 R HA -0.034 4.306 4.340 0.000 0.000 0.263 63 R C -0.800 175.195 176.300 -0.509 0.000 0.997 63 R CA 0.443 56.347 56.100 -0.326 0.000 1.108 63 R CB -0.022 30.175 30.300 -0.171 0.000 0.969 63 R HN 0.035 nan 8.270 nan 0.000 0.431 64 Y N -0.544 119.615 120.300 -0.235 0.000 2.655 64 Y HA 0.323 4.873 4.550 0.000 0.000 0.336 64 Y C -2.186 173.448 175.900 -0.442 0.000 1.154 64 Y CA -2.877 55.027 58.100 -0.327 0.000 1.055 64 Y CB 2.211 40.359 38.460 -0.520 0.000 1.295 64 Y HN 0.533 nan 8.280 nan 0.000 0.465 65 P HA 0.219 nan 4.420 nan 0.000 0.220 65 P C -1.884 175.535 177.300 0.198 0.000 1.806 65 P CA 0.264 63.280 63.100 -0.140 0.000 0.976 65 P CB -0.680 30.847 31.700 -0.287 0.000 1.952 66 Y N -0.931 119.454 120.300 0.140 0.000 2.558 66 Y HA 0.341 4.891 4.550 0.000 0.000 0.333 66 Y C 0.810 176.878 175.900 0.281 0.000 1.125 66 Y CA -1.798 56.424 58.100 0.203 0.000 1.039 66 Y CB -0.292 38.226 38.460 0.097 0.000 1.331 66 Y HN -0.088 nan 8.280 nan 0.000 0.456 67 F N -0.628 119.498 119.950 0.293 0.000 2.473 67 F HA 0.370 4.897 4.527 0.000 0.000 0.294 67 F C 0.792 176.661 175.800 0.115 0.000 1.103 67 F CA -0.210 57.891 58.000 0.168 0.000 1.442 67 F CB -0.369 38.748 39.000 0.195 0.000 1.097 67 F HN 0.606 nan 8.300 nan 0.000 0.547 68 S N 0.188 115.838 115.700 -0.084 0.000 3.215 68 S HA 0.262 4.732 4.470 0.000 0.000 0.857 68 S C -0.528 173.858 174.600 -0.356 0.000 1.076 68 S CA -0.250 57.843 58.200 -0.178 0.000 1.173 68 S CB -1.086 62.161 63.200 0.079 0.000 0.827 68 S HN 1.666 nan 8.310 nan 0.000 0.258 69 A N 3.414 126.035 122.820 -0.332 0.000 2.599 69 A HA 1.021 5.341 4.320 0.000 0.000 0.290 69 A C -0.066 177.490 177.584 -0.047 0.000 1.101 69 A CA 0.548 52.449 52.037 -0.227 0.000 0.674 69 A CB 1.319 20.105 19.000 -0.356 0.000 1.277 69 A HN 2.777 nan 8.150 nan 0.000 0.419 70 T N -2.166 112.398 114.554 0.016 0.000 2.769 70 T HA 0.282 4.632 4.350 0.000 0.000 0.306 70 T C 0.442 175.195 174.700 0.090 0.000 1.859 70 T CA 0.233 62.386 62.100 0.088 0.000 1.001 70 T CB -0.180 68.758 68.868 0.117 0.000 1.946 70 T HN 1.877 nan 8.240 nan 0.000 0.523 71 N N 0.526 119.310 118.700 0.140 0.000 1.673 71 N HA -0.274 4.466 4.740 0.000 0.000 0.119 71 N C 0.456 175.994 175.510 0.046 0.000 0.228 71 N CA 3.022 56.123 53.050 0.085 0.000 1.384 71 N CB -0.999 37.536 38.487 0.082 0.000 0.667 71 N HN 1.217 nan 8.380 nan 0.000 1.285 72 S N -3.732 112.000 115.700 0.054 0.000 2.724 72 S HA 0.360 4.830 4.470 0.000 0.000 0.278 72 S C -1.316 173.317 174.600 0.055 0.000 1.190 72 S CA 0.071 58.298 58.200 0.046 0.000 0.860 72 S CB 0.652 63.866 63.200 0.023 0.000 1.206 72 S HN 0.658 nan 8.310 nan 0.000 0.507 73 V N 3.471 123.418 119.914 0.054 0.000 4.952 73 V HA -0.070 4.050 4.120 0.000 0.000 0.297 73 V C -2.216 173.923 176.094 0.074 0.000 1.173 73 V CA 0.312 62.649 62.300 0.062 0.000 1.236 73 V CB -0.749 31.099 31.823 0.043 0.000 1.123 73 V HN 0.664 nan 8.190 nan 0.000 0.416 74 P HA 0.360 nan 4.420 nan 0.000 0.271 74 P C 0.289 177.664 177.300 0.125 0.000 1.244 74 P CA 0.545 63.723 63.100 0.131 0.000 0.793 74 P CB 0.979 32.804 31.700 0.209 0.000 0.984 75 A N 0.409 123.312 122.820 0.139 0.000 2.666 75 A HA 0.294 4.614 4.320 0.000 0.000 0.221 75 A C 1.320 179.009 177.584 0.175 0.000 2.097 75 A CA 1.719 53.827 52.037 0.118 0.000 0.835 75 A CB -0.852 18.200 19.000 0.087 0.000 1.409 75 A HN 0.554 nan 8.150 nan 0.000 0.531 76 T N -2.120 112.576 114.554 0.236 0.000 3.993 76 T HA 0.303 4.653 4.350 0.000 0.000 0.314 76 T C 0.151 174.903 174.700 0.086 0.000 0.879 76 T CA 1.264 63.607 62.100 0.406 0.000 0.892 76 T CB -1.114 67.892 68.868 0.230 0.000 1.155 76 T HN 1.510 nan 8.240 nan 0.000 0.677 77 S N 0.531 116.300 115.700 0.115 0.000 3.433 77 S HA -0.277 4.193 4.470 0.000 0.000 0.779 77 S C 1.395 175.809 174.600 -0.311 0.000 2.184 77 S CA 1.408 59.570 58.200 -0.063 0.000 2.153 77 S CB -0.463 62.785 63.200 0.080 0.000 0.290 77 S HN 0.791 nan 8.310 nan 0.000 1.071 78 M N -0.203 119.318 119.600 -0.132 0.000 1.967 78 M HA -0.282 4.198 4.480 0.000 0.000 0.250 78 M C 0.808 177.033 176.300 -0.125 0.000 0.856 78 M CA 2.715 57.978 55.300 -0.061 0.000 0.924 78 M CB -1.056 31.563 32.600 0.031 0.000 1.564 78 M HN 0.993 nan 8.290 nan 0.000 0.354 79 V N -2.803 116.946 119.914 -0.275 0.000 3.252 79 V HA 0.495 4.615 4.120 0.000 0.000 0.294 79 V C -2.009 173.831 176.094 -0.424 0.000 1.661 79 V CA -0.374 61.713 62.300 -0.354 0.000 1.030 79 V CB 2.344 33.916 31.823 -0.419 0.000 1.131 79 V HN 0.319 nan 8.190 nan 0.000 0.480 80 D N 0.907 121.039 120.400 -0.447 0.000 2.205 80 D HA 0.285 4.925 4.640 0.000 0.000 0.168 80 D C -2.412 173.792 176.300 -0.160 0.000 1.167 80 D CA -0.093 53.752 54.000 -0.257 0.000 0.834 80 D CB 1.097 41.782 40.800 -0.192 0.000 2.599 80 D HN 0.546 nan 8.370 nan 0.000 0.497 81 Y N 1.172 121.457 120.300 -0.025 0.000 2.421 81 Y HA 0.420 4.970 4.550 0.000 0.000 0.339 81 Y C 0.334 176.267 175.900 0.056 0.000 0.996 81 Y CA -1.244 56.857 58.100 0.003 0.000 1.046 81 Y CB 0.487 38.906 38.460 -0.069 0.000 1.226 81 Y HN 0.211 nan 8.280 nan 0.000 0.445 82 Q N 0.499 120.476 119.800 0.296 0.000 2.317 82 Q HA 0.645 4.985 4.340 0.000 0.000 0.229 82 Q C -0.972 175.071 176.000 0.071 0.000 0.984 82 Q CA -1.118 54.773 55.803 0.145 0.000 0.911 82 Q CB 2.076 30.783 28.738 -0.050 0.000 1.217 82 Q HN 0.559 nan 8.270 nan 0.000 0.501 83 V N 1.283 121.208 119.914 0.018 0.000 2.258 83 V HA 0.544 4.664 4.120 0.000 0.000 0.258 83 V C -0.753 175.307 176.094 -0.057 0.000 1.121 83 V CA 0.079 62.388 62.300 0.013 0.000 0.942 83 V CB -0.025 31.809 31.823 0.019 0.000 1.170 83 V HN 0.830 nan 8.190 nan 0.000 0.487 84 A N 5.456 128.241 122.820 -0.058 0.000 3.453 84 A HA 0.330 4.650 4.320 0.000 0.000 0.262 84 A C 0.504 178.037 177.584 -0.084 0.000 1.026 84 A CA -0.454 51.543 52.037 -0.066 0.000 0.938 84 A CB 0.153 19.110 19.000 -0.071 0.000 1.246 84 A HN 0.976 nan 8.150 nan 0.000 0.546 85 L N 0.221 121.351 121.223 -0.155 0.000 6.316 85 L HA -0.246 4.094 4.340 0.000 0.000 0.368 85 L C 1.344 178.135 176.870 -0.132 0.000 1.541 85 L CA 1.931 56.638 54.840 -0.221 0.000 0.639 85 L CB -0.134 41.632 42.059 -0.488 0.000 1.382 85 L HN 0.573 nan 8.230 nan 0.000 0.426 86 S N -2.832 112.817 115.700 -0.085 0.000 2.744 86 S HA 0.052 4.522 4.470 0.000 0.000 0.265 86 S C 1.132 175.690 174.600 -0.069 0.000 1.065 86 S CA 0.097 58.252 58.200 -0.075 0.000 1.191 86 S CB -0.206 62.958 63.200 -0.060 0.000 1.150 86 S HN 0.653 nan 8.310 nan 0.000 0.646 87 C N 1.050 120.323 119.300 -0.046 0.000 2.786 87 C HA -0.039 4.421 4.460 0.000 0.000 0.263 87 C C 2.348 177.329 174.990 -0.015 0.000 1.245 87 C CA 1.352 60.362 59.018 -0.013 0.000 1.221 87 C CB -0.807 26.946 27.740 0.021 0.000 1.722 87 C HN 0.571 nan 8.230 nan 0.000 0.488 88 S N -1.542 114.166 115.700 0.013 0.000 2.499 88 S HA 0.029 4.499 4.470 0.000 0.000 0.225 88 S C 1.715 176.325 174.600 0.017 0.000 1.050 88 S CA 0.763 58.964 58.200 0.002 0.000 0.928 88 S CB -0.529 62.675 63.200 0.006 0.000 0.803 88 S HN 0.905 nan 8.310 nan 0.000 0.506 89 C N 2.429 121.764 119.300 0.059 0.000 2.928 89 C HA 0.078 4.538 4.460 0.000 0.000 0.291 89 C C 2.369 177.379 174.990 0.033 0.000 1.260 89 C CA 0.624 59.696 59.018 0.091 0.000 1.756 89 C CB -1.796 26.060 27.740 0.194 0.000 2.125 89 C HN 0.498 nan 8.230 nan 0.000 0.467 90 M N 1.675 121.278 119.600 0.004 0.000 2.703 90 M HA 0.013 4.493 4.480 0.000 0.000 0.253 90 M C 0.798 177.071 176.300 -0.045 0.000 1.060 90 M CA 0.954 56.233 55.300 -0.035 0.000 1.059 90 M CB -0.762 31.795 32.600 -0.072 0.000 1.399 90 M HN 0.534 nan 8.290 nan 0.000 0.526 91 A N 1.147 123.945 122.820 -0.036 0.000 2.273 91 A HA 0.515 4.835 4.320 0.000 0.000 0.320 91 A C 0.495 178.058 177.584 -0.034 0.000 1.358 91 A CA -0.402 51.602 52.037 -0.055 0.000 0.910 91 A CB 0.098 19.046 19.000 -0.086 0.000 1.159 91 A HN 0.625 nan 8.150 nan 0.000 0.526 92 N N 0.610 119.296 118.700 -0.022 0.000 2.462 92 N HA -0.105 4.635 4.740 0.000 0.000 0.307 92 N C -0.007 175.515 175.510 0.019 0.000 1.652 92 N CA 0.401 53.458 53.050 0.010 0.000 3.278 92 N CB -0.641 37.858 38.487 0.020 0.000 1.523 92 N HN 0.498 nan 8.380 nan 0.000 1.133 93 S N 1.166 116.864 115.700 -0.003 0.000 2.579 93 S HA 0.138 4.609 4.470 0.000 0.000 0.275 93 S C 1.246 175.819 174.600 -0.044 0.000 1.345 93 S CA -0.071 58.118 58.200 -0.018 0.000 1.031 93 S CB 1.086 64.255 63.200 -0.052 0.000 0.892 93 S HN 0.289 nan 8.310 nan 0.000 0.529 94 M N 2.121 121.683 119.600 -0.063 0.000 2.315 94 M HA -0.073 4.407 4.480 0.000 0.000 0.264 94 M C 0.749 176.981 176.300 -0.113 0.000 1.075 94 M CA 1.505 56.758 55.300 -0.078 0.000 1.093 94 M CB -0.292 32.241 32.600 -0.111 0.000 1.251 94 M HN 0.601 nan 8.290 nan 0.000 0.449 95 L N 1.131 122.240 121.223 -0.190 0.000 2.698 95 L HA 0.191 4.531 4.340 0.000 0.000 0.272 95 L C 0.060 176.801 176.870 -0.215 0.000 1.154 95 L CA 0.985 55.660 54.840 -0.274 0.000 0.964 95 L CB 0.170 41.957 42.059 -0.454 0.000 1.272 95 L HN 0.585 nan 8.230 nan 0.000 0.483 96 A N 3.263 125.995 122.820 -0.146 0.000 3.444 96 A HA -0.029 4.291 4.320 0.000 0.000 0.195 96 A C 1.481 179.032 177.584 -0.056 0.000 0.793 96 A CA 0.484 52.458 52.037 -0.106 0.000 2.271 96 A CB -1.964 16.966 19.000 -0.116 0.000 0.456 96 A HN 1.233 nan 8.150 nan 0.000 0.577 97 A N -0.581 122.214 122.820 -0.041 0.000 1.997 97 A HA 0.495 4.816 4.320 0.000 0.000 0.212 97 A C 1.974 179.588 177.584 0.050 0.000 1.178 97 A CA 1.979 54.015 52.037 -0.001 0.000 0.698 97 A CB -0.288 18.720 19.000 0.013 0.000 0.842 97 A HN 1.434 nan 8.150 nan 0.000 0.458 98 V N -0.636 119.308 119.914 0.050 0.000 2.685 98 V HA 0.128 4.248 4.120 0.000 0.000 0.244 98 V C 2.580 178.822 176.094 0.247 0.000 1.054 98 V CA 1.557 63.938 62.300 0.136 0.000 1.076 98 V CB -0.138 31.716 31.823 0.051 0.000 0.725 98 V HN 0.494 nan 8.190 nan 0.000 0.467 99 A N 0.759 123.659 122.820 0.134 0.000 2.186 99 A HA -0.226 4.094 4.320 0.000 0.000 0.219 99 A C 2.246 179.971 177.584 0.234 0.000 1.159 99 A CA 1.980 54.127 52.037 0.183 0.000 0.680 99 A CB -0.539 18.510 19.000 0.082 0.000 0.787 99 A HN 0.723 nan 8.150 nan 0.000 0.467 100 R N -0.825 119.790 120.500 0.191 0.000 2.105 100 R HA 0.087 4.427 4.340 0.000 0.000 0.214 100 R C 0.879 177.264 176.300 0.142 0.000 1.091 100 R CA 0.849 57.040 56.100 0.151 0.000 1.007 100 R CB -0.358 29.975 30.300 0.055 0.000 0.912 100 R HN 0.314 nan 8.270 nan 0.000 0.450 101 N N 0.264 119.042 118.700 0.131 0.000 2.535 101 N HA 0.005 4.745 4.740 0.000 0.000 0.203 101 N C -1.195 174.068 175.510 -0.411 0.000 1.301 101 N CA 0.619 53.627 53.050 -0.070 0.000 0.859 101 N CB 0.108 38.560 38.487 -0.057 0.000 1.055 101 N HN 0.094 nan 8.380 nan 0.000 0.457 102 F N -0.785 119.179 119.950 0.024 0.000 2.569 102 F HA 0.258 4.785 4.527 0.000 0.000 0.312 102 F C 1.259 177.053 175.800 -0.010 0.000 1.109 102 F CA -1.036 56.970 58.000 0.009 0.000 0.919 102 F CB 1.267 40.291 39.000 0.040 0.000 1.211 102 F HN -0.189 nan 8.300 nan 0.000 0.446 103 N N 0.985 119.752 118.700 0.111 0.000 2.216 103 N HA -0.072 4.668 4.740 0.000 0.000 0.183 103 N C -0.060 175.492 175.510 0.070 0.000 1.017 103 N CA 1.064 54.123 53.050 0.014 0.000 0.861 103 N CB 0.355 38.814 38.487 -0.047 0.000 0.986 103 N HN 0.698 nan 8.380 nan 0.000 0.428 104 Q N -1.082 118.776 119.800 0.096 0.000 2.433 104 Q HA 0.348 4.688 4.340 0.000 0.000 0.279 104 Q C -1.720 174.393 176.000 0.188 0.000 1.105 104 Q CA -0.934 54.934 55.803 0.108 0.000 0.815 104 Q CB 2.197 30.884 28.738 -0.085 0.000 1.403 104 Q HN 0.267 nan 8.270 nan 0.000 0.435 105 Y N -0.590 119.756 120.300 0.078 0.000 2.534 105 Y HA 0.803 5.354 4.550 0.000 0.000 0.345 105 Y C -1.674 174.213 175.900 -0.022 0.000 1.031 105 Y CA -1.011 57.039 58.100 -0.083 0.000 1.022 105 Y CB 1.547 39.908 38.460 -0.165 0.000 1.292 105 Y HN 0.690 nan 8.280 nan 0.000 0.459 106 R N 2.635 122.788 120.500 -0.577 0.000 2.710 106 R HA 0.748 5.088 4.340 0.000 0.000 0.270 106 R C -0.619 175.050 176.300 -1.052 0.000 1.021 106 R CA -0.120 55.264 56.100 -1.193 0.000 0.889 106 R CB 1.929 31.497 30.300 -1.219 0.000 1.243 106 R HN 1.840 nan 8.270 nan 0.000 0.464 107 G N 0.774 108.830 108.800 -1.240 0.000 2.525 107 G HA2 -0.064 3.896 3.960 0.000 0.000 0.685 107 G HA3 -0.064 3.896 3.960 0.000 0.000 0.685 107 G C -1.338 173.505 174.900 -0.095 0.000 1.290 107 G CA -0.421 44.357 45.100 -0.536 0.000 0.915 107 G HN 0.923 nan 8.290 nan 0.000 0.548 108 S N -0.396 115.319 115.700 0.024 0.000 2.525 108 S HA 0.756 5.226 4.470 0.000 0.000 0.278 108 S C 0.398 175.081 174.600 0.138 0.000 1.234 108 S CA -0.815 57.446 58.200 0.101 0.000 1.058 108 S CB 1.791 65.015 63.200 0.040 0.000 0.983 108 S HN 0.751 nan 8.310 nan 0.000 0.495 109 L N 2.628 123.880 121.223 0.049 0.000 2.399 109 L HA 0.526 4.867 4.340 0.000 0.000 0.265 109 L C 0.377 177.054 176.870 -0.321 0.000 1.089 109 L CA -0.574 54.170 54.840 -0.159 0.000 0.802 109 L CB 1.008 42.875 42.059 -0.319 0.000 1.180 109 L HN 0.854 nan 8.230 nan 0.000 0.454 110 N N 1.101 119.516 118.700 -0.476 0.000 2.310 110 N HA 0.324 5.064 4.740 0.000 0.000 0.292 110 N C -1.951 173.221 175.510 -0.563 0.000 1.049 110 N CA -0.417 52.394 53.050 -0.399 0.000 0.849 110 N CB 1.781 40.132 38.487 -0.227 0.000 1.532 110 N HN 0.207 nan 8.380 nan 0.000 0.479 111 F N 2.369 122.163 119.950 -0.259 0.000 2.426 111 F HA 0.451 4.979 4.527 0.000 0.000 0.348 111 F C 0.198 175.802 175.800 -0.326 0.000 1.124 111 F CA -0.853 56.921 58.000 -0.377 0.000 1.008 111 F CB 1.553 40.270 39.000 -0.472 0.000 1.139 111 F HN 0.414 nan 8.300 nan 0.000 0.452 112 L N 4.165 125.263 121.223 -0.207 0.000 2.322 112 L HA 0.748 5.088 4.340 0.000 0.000 0.281 112 L C -1.833 174.875 176.870 -0.271 0.000 1.014 112 L CA -0.226 54.516 54.840 -0.162 0.000 0.815 112 L CB 0.787 42.779 42.059 -0.111 0.000 1.247 112 L HN 0.385 nan 8.230 nan 0.000 0.421 113 F N 4.907 124.849 119.950 -0.014 0.000 2.460 113 F HA 0.518 5.045 4.527 0.000 0.000 0.341 113 F C -0.165 175.692 175.800 0.095 0.000 1.130 113 F CA -0.775 57.256 58.000 0.052 0.000 0.962 113 F CB 1.970 40.961 39.000 -0.016 0.000 1.171 113 F HN 0.306 nan 8.300 nan 0.000 0.436 114 V N 5.811 126.004 119.914 0.465 0.000 2.370 114 V HA 0.421 4.541 4.120 0.000 0.000 0.279 114 V C -0.830 175.697 176.094 0.722 0.000 1.029 114 V CA -0.753 61.849 62.300 0.502 0.000 0.870 114 V CB 0.980 32.991 31.823 0.313 0.000 0.984 114 V HN 0.576 nan 8.190 nan 0.000 0.451 115 F N 4.858 125.229 119.950 0.703 0.000 2.399 115 F HA 0.422 4.949 4.527 0.000 0.000 0.342 115 F C 1.141 177.131 175.800 0.316 0.000 1.106 115 F CA 0.520 58.849 58.000 0.549 0.000 1.196 115 F CB 1.971 41.201 39.000 0.384 0.000 1.163 115 F HN 0.503 nan 8.300 nan 0.000 0.547 116 T N 4.009 118.317 114.554 -0.410 0.000 3.040 116 T HA 0.255 4.605 4.350 0.000 0.000 0.266 116 T C 0.654 175.031 174.700 -0.538 0.000 1.005 116 T CA 0.240 62.147 62.100 -0.322 0.000 0.906 116 T CB -0.404 68.339 68.868 -0.207 0.000 1.082 116 T HN 0.784 nan 8.240 nan 0.000 0.531 117 G N 1.051 109.074 108.800 -1.295 0.000 2.634 117 G HA2 0.545 4.505 3.960 0.000 0.000 0.255 117 G HA3 0.545 4.505 3.960 0.000 0.000 0.255 117 G C 0.206 175.108 174.900 0.004 0.000 1.205 117 G CA -0.241 44.443 45.100 -0.694 0.000 0.884 117 G HN 0.463 nan 8.290 nan 0.000 0.549 118 A N -0.422 122.452 122.820 0.090 0.000 2.531 118 A HA 0.474 4.794 4.320 0.000 0.000 0.236 118 A C 1.768 179.469 177.584 0.196 0.000 1.062 118 A CA 0.675 52.779 52.037 0.112 0.000 0.760 118 A CB 0.194 19.239 19.000 0.075 0.000 0.995 118 A HN 1.715 nan 8.150 nan 0.000 0.501 119 A N 2.163 125.059 122.820 0.128 0.000 2.119 119 A HA 0.004 4.324 4.320 0.000 0.000 0.217 119 A C 1.601 179.228 177.584 0.071 0.000 1.153 119 A CA 1.201 53.302 52.037 0.107 0.000 0.692 119 A CB -0.248 18.796 19.000 0.073 0.000 0.799 119 A HN 0.742 nan 8.150 nan 0.000 0.458 120 M N -0.281 119.362 119.600 0.072 0.000 2.494 120 M HA 0.205 4.685 4.480 0.000 0.000 0.232 120 M C 0.471 176.812 176.300 0.070 0.000 1.137 120 M CA 0.269 55.602 55.300 0.054 0.000 1.012 120 M CB -0.360 32.270 32.600 0.050 0.000 1.567 120 M HN 0.167 nan 8.290 nan 0.000 0.486 121 V N 0.557 120.526 119.914 0.092 0.000 3.369 121 V HA 0.380 4.500 4.120 0.000 0.000 0.309 121 V C -0.342 175.726 176.094 -0.043 0.000 1.069 121 V CA -0.314 62.046 62.300 0.100 0.000 1.042 121 V CB 2.009 33.971 31.823 0.233 0.000 1.192 121 V HN 0.299 nan 8.190 nan 0.000 0.447 122 K N -0.142 120.187 120.400 -0.118 0.000 2.592 122 K HA 0.565 4.885 4.320 0.000 0.000 0.259 122 K C -0.736 175.676 176.600 -0.313 0.000 0.937 122 K CA -0.039 56.088 56.287 -0.267 0.000 0.874 122 K CB 1.787 34.172 32.500 -0.191 0.000 1.339 122 K HN 0.998 nan 8.250 nan 0.000 0.425 123 G N 1.532 110.017 108.800 -0.525 0.000 2.708 123 G HA2 0.739 4.699 3.960 0.000 0.000 0.289 123 G HA3 0.739 4.699 3.960 0.000 0.000 0.289 123 G C -1.624 172.805 174.900 -0.786 0.000 1.416 123 G CA -0.666 44.098 45.100 -0.560 0.000 0.829 123 G HN 0.276 nan 8.290 nan 0.000 0.480 124 K N 0.168 120.131 120.400 -0.730 0.000 2.656 124 K HA 0.385 4.705 4.320 0.000 0.000 0.253 124 K C -1.782 174.699 176.600 -0.198 0.000 1.002 124 K CA -0.458 55.481 56.287 -0.580 0.000 0.880 124 K CB 1.530 33.864 32.500 -0.277 0.000 1.232 124 K HN 0.256 nan 8.250 nan 0.000 0.456 125 F N 2.422 122.325 119.950 -0.078 0.000 2.480 125 F HA 0.488 5.015 4.527 0.000 0.000 0.329 125 F C 0.150 176.032 175.800 0.137 0.000 1.091 125 F CA -1.376 56.677 58.000 0.089 0.000 0.972 125 F CB 1.038 40.126 39.000 0.147 0.000 1.150 125 F HN 0.254 nan 8.300 nan 0.000 0.467 126 L N 3.993 125.481 121.223 0.441 0.000 2.325 126 L HA 0.690 5.030 4.340 0.000 0.000 0.279 126 L C -1.141 176.050 176.870 0.534 0.000 1.054 126 L CA -0.513 54.574 54.840 0.412 0.000 0.804 126 L CB 1.410 43.699 42.059 0.383 0.000 1.200 126 L HN 0.626 nan 8.230 nan 0.000 0.436 127 I N 3.816 124.701 120.570 0.526 0.000 2.722 127 I HA 0.697 4.867 4.170 0.000 0.000 0.295 127 I C -0.925 175.668 176.117 0.794 0.000 1.161 127 I CA -0.323 61.337 61.300 0.601 0.000 1.032 127 I CB 2.187 40.487 38.000 0.500 0.000 1.244 127 I HN 0.733 nan 8.210 nan 0.000 0.421 128 A N 4.314 127.618 122.820 0.807 0.000 2.589 128 A HA 0.627 4.947 4.320 0.000 0.000 0.296 128 A C -2.246 175.672 177.584 0.556 0.000 1.062 128 A CA -0.415 52.063 52.037 0.735 0.000 0.686 128 A CB 1.401 20.725 19.000 0.541 0.000 1.282 128 A HN 0.554 nan 8.150 nan 0.000 0.404 129 Y N 1.530 122.048 120.300 0.364 0.000 2.331 129 Y HA 0.648 5.198 4.550 0.000 0.000 0.338 129 Y C -0.366 175.679 175.900 0.241 0.000 0.976 129 Y CA -0.800 57.436 58.100 0.226 0.000 1.137 129 Y CB 1.620 40.168 38.460 0.146 0.000 1.172 129 Y HN 0.574 nan 8.280 nan 0.000 0.478 130 T N 8.920 123.449 114.554 -0.042 0.000 2.864 130 T HA 0.369 4.720 4.350 0.000 0.000 0.310 130 T C -2.881 171.662 174.700 -0.262 0.000 1.040 130 T CA -1.667 60.365 62.100 -0.113 0.000 0.977 130 T CB 1.192 70.139 68.868 0.132 0.000 0.976 130 T HN 0.385 nan 8.240 nan 0.000 0.459 131 P HA 0.274 nan 4.420 nan 0.000 0.272 131 P C -2.532 174.779 177.300 0.019 0.000 1.223 131 P CA -1.535 61.358 63.100 -0.345 0.000 0.784 131 P CB -0.556 30.981 31.700 -0.272 0.000 0.923 132 P HA 0.234 nan 4.420 nan 0.000 0.268 132 P C 0.691 178.038 177.300 0.078 0.000 1.205 132 P CA 0.457 63.625 63.100 0.115 0.000 0.771 132 P CB 0.437 32.114 31.700 -0.039 0.000 0.858 133 G N 0.379 109.248 108.800 0.114 0.000 4.426 133 G HA2 0.235 4.195 3.960 0.000 0.000 0.182 133 G HA3 0.235 4.195 3.960 0.000 0.000 0.182 133 G C 0.136 175.076 174.900 0.067 0.000 1.373 133 G CA 0.548 45.685 45.100 0.062 0.000 0.879 133 G HN 0.759 nan 8.290 nan 0.000 0.294 134 A N 0.234 123.094 122.820 0.068 0.000 3.369 134 A HA 0.907 5.227 4.320 0.000 0.000 0.186 134 A C 0.898 178.511 177.584 0.048 0.000 1.849 134 A CA 0.683 52.743 52.037 0.038 0.000 0.881 134 A CB -0.005 18.998 19.000 0.005 0.000 1.850 134 A HN 1.670 nan 8.150 nan 0.000 0.656 135 G N -1.174 107.604 108.800 -0.036 0.000 2.820 135 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 135 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 135 G C -0.557 174.109 174.900 -0.390 0.000 1.323 135 G CA -0.511 44.514 45.100 -0.125 0.000 1.055 135 G HN 0.894 nan 8.290 nan 0.000 0.520 136 K N 0.824 120.829 120.400 -0.658 0.000 2.447 136 K HA 0.256 4.576 4.320 0.000 0.000 0.281 136 K C -2.298 174.057 176.600 -0.408 0.000 1.031 136 K CA -0.776 54.943 56.287 -0.947 0.000 1.019 136 K CB 0.502 32.411 32.500 -0.985 0.000 0.918 136 K HN 0.095 nan 8.250 nan 0.000 0.476 137 P HA -0.068 nan 4.420 nan 0.000 0.269 137 P C -0.037 177.281 177.300 0.031 0.000 1.217 137 P CA -0.227 62.852 63.100 -0.034 0.000 0.783 137 P CB 0.775 32.555 31.700 0.133 0.000 0.898 138 T N -2.215 112.378 114.554 0.064 0.000 3.209 138 T HA 0.287 4.637 4.350 0.000 0.000 0.295 138 T C -0.453 174.311 174.700 0.107 0.000 0.977 138 T CA 0.291 62.441 62.100 0.083 0.000 0.922 138 T CB -0.428 68.445 68.868 0.008 0.000 1.152 138 T HN 0.734 nan 8.240 nan 0.000 0.527 139 T N -0.483 114.099 114.554 0.046 0.000 3.709 139 T HA 0.287 4.637 4.350 0.000 0.000 0.378 139 T C 0.618 174.962 174.700 -0.594 0.000 1.352 139 T CA -0.370 61.613 62.100 -0.195 0.000 1.144 139 T CB 1.376 70.166 68.868 -0.130 0.000 1.289 139 T HN 0.116 nan 8.240 nan 0.000 0.476 140 R N 2.240 122.014 120.500 -1.210 0.000 2.224 140 R HA -0.263 4.077 4.340 0.000 0.000 0.255 140 R C 1.158 177.080 176.300 -0.630 0.000 1.130 140 R CA 3.035 58.288 56.100 -1.412 0.000 0.957 140 R CB -0.651 29.068 30.300 -0.968 0.000 0.907 140 R HN 0.794 nan 8.270 nan 0.000 0.446 141 D N -0.111 120.046 120.400 -0.406 0.000 2.154 141 D HA -0.231 4.409 4.640 0.000 0.000 0.190 141 D C 1.938 178.116 176.300 -0.203 0.000 1.003 141 D CA 1.494 55.352 54.000 -0.236 0.000 0.849 141 D CB -0.280 40.417 40.800 -0.170 0.000 0.942 141 D HN 0.415 nan 8.370 nan 0.000 0.446 142 Q N -0.779 118.903 119.800 -0.197 0.000 2.224 142 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 142 Q C 1.912 177.851 176.000 -0.102 0.000 0.970 142 Q CA 1.065 56.793 55.803 -0.125 0.000 0.865 142 Q CB 0.066 28.749 28.738 -0.090 0.000 0.922 142 Q HN 0.272 nan 8.270 nan 0.000 0.445 143 A N 1.271 124.009 122.820 -0.136 0.000 1.855 143 A HA -0.154 4.166 4.320 0.000 0.000 0.213 143 A C 2.076 179.607 177.584 -0.088 0.000 1.195 143 A CA 1.148 53.191 52.037 0.011 0.000 0.610 143 A CB -0.744 18.362 19.000 0.176 0.000 0.837 143 A HN 0.543 nan 8.150 nan 0.000 0.444 144 M N 0.188 119.647 119.600 -0.235 0.000 2.195 144 M HA -0.310 4.170 4.480 0.000 0.000 0.254 144 M C 1.125 177.069 176.300 -0.594 0.000 1.083 144 M CA 2.410 57.386 55.300 -0.540 0.000 1.069 144 M CB -0.908 31.465 32.600 -0.379 0.000 1.364 144 M HN 0.533 nan 8.290 nan 0.000 0.403 145 Q N 0.820 120.447 119.800 -0.288 0.000 2.452 145 Q HA 0.158 4.499 4.340 0.000 0.000 0.214 145 Q C 0.146 176.067 176.000 -0.131 0.000 0.966 145 Q CA -0.085 55.606 55.803 -0.187 0.000 0.964 145 Q CB -0.032 28.640 28.738 -0.110 0.000 0.992 145 Q HN 0.442 nan 8.270 nan 0.000 0.517 146 S N -0.298 115.308 115.700 -0.156 0.000 2.677 146 S HA 0.305 4.775 4.470 0.000 0.000 0.304 146 S C -0.405 174.242 174.600 0.078 0.000 1.108 146 S CA -0.658 57.532 58.200 -0.017 0.000 0.944 146 S CB 1.568 64.793 63.200 0.040 0.000 1.127 146 S HN 0.058 nan 8.310 nan 0.000 0.511 147 T N 3.711 118.402 114.554 0.228 0.000 2.792 147 T HA 0.264 4.614 4.350 0.000 0.000 0.286 147 T C -0.662 174.410 174.700 0.619 0.000 0.970 147 T CA 0.783 63.122 62.100 0.398 0.000 1.187 147 T CB -0.862 68.251 68.868 0.409 0.000 0.915 147 T HN 0.495 nan 8.240 nan 0.000 0.529 148 Y N 0.223 120.696 120.300 0.288 0.000 2.744 148 Y HA 0.782 5.332 4.550 0.000 0.000 0.330 148 Y C -1.462 174.457 175.900 0.032 0.000 1.263 148 Y CA -3.015 55.230 58.100 0.243 0.000 1.065 148 Y CB 0.885 39.506 38.460 0.268 0.000 1.306 148 Y HN 0.658 nan 8.280 nan 0.000 0.459 149 A N 1.523 124.199 122.820 -0.239 0.000 2.480 149 A HA 0.615 4.935 4.320 0.000 0.000 0.289 149 A C -1.605 175.947 177.584 -0.053 0.000 1.044 149 A CA -0.647 51.257 52.037 -0.222 0.000 0.761 149 A CB 0.397 19.396 19.000 -0.002 0.000 1.289 149 A HN 0.737 nan 8.150 nan 0.000 0.401 150 I N 2.804 123.244 120.570 -0.217 0.000 2.494 150 I HA 0.042 4.212 4.170 0.000 0.000 0.289 150 I C -0.256 175.758 176.117 -0.171 0.000 1.106 150 I CA 0.168 61.394 61.300 -0.123 0.000 1.369 150 I CB 0.397 38.299 38.000 -0.164 0.000 1.410 150 I HN 0.738 nan 8.210 nan 0.000 0.523 151 W N 8.450 129.501 121.300 -0.414 0.000 2.332 151 W HA 0.274 4.934 4.660 0.000 0.000 0.306 151 W C -0.488 175.694 176.519 -0.562 0.000 1.149 151 W CA -1.200 55.676 57.345 -0.780 0.000 1.271 151 W CB 0.701 29.782 29.460 -0.632 0.000 1.243 151 W HN 0.405 nan 8.180 nan 0.000 0.459 152 D N 5.124 125.320 120.400 -0.341 0.000 2.359 152 D HA 0.192 4.832 4.640 0.000 0.000 0.230 152 D C -0.727 175.230 176.300 -0.571 0.000 1.118 152 D CA -0.315 53.413 54.000 -0.453 0.000 0.844 152 D CB 0.686 41.329 40.800 -0.261 0.000 1.059 152 D HN 0.351 nan 8.370 nan 0.000 0.493 153 L N 4.097 124.786 121.223 -0.891 0.000 2.530 153 L HA 0.448 4.788 4.340 0.000 0.000 0.273 153 L C 0.913 177.491 176.870 -0.487 0.000 1.141 153 L CA 0.548 54.843 54.840 -0.908 0.000 0.905 153 L CB 0.172 41.488 42.059 -1.238 0.000 1.202 153 L HN 0.587 nan 8.230 nan 0.000 0.473 154 G N 2.303 110.943 108.800 -0.267 0.000 3.107 154 G HA2 0.186 4.146 3.960 0.000 0.000 0.233 154 G HA3 0.186 4.146 3.960 0.000 0.000 0.233 154 G C 0.143 175.021 174.900 -0.035 0.000 1.168 154 G CA -0.316 44.701 45.100 -0.138 0.000 0.801 154 G HN 0.330 nan 8.290 nan 0.000 0.605 155 L N 0.903 122.126 121.223 -0.001 0.000 1.956 155 L HA 0.042 4.382 4.340 0.000 0.000 0.216 155 L C 0.906 177.827 176.870 0.085 0.000 1.073 155 L CA 1.696 56.559 54.840 0.039 0.000 0.762 155 L CB -1.775 40.300 42.059 0.027 0.000 0.889 155 L HN 0.530 nan 8.230 nan 0.000 0.433 156 N N 0.267 119.020 118.700 0.089 0.000 2.399 156 N HA -0.055 4.685 4.740 0.000 0.000 0.284 156 N C 1.619 177.265 175.510 0.228 0.000 1.283 156 N CA 0.445 53.576 53.050 0.135 0.000 0.972 156 N CB 0.402 38.958 38.487 0.114 0.000 1.328 156 N HN 0.487 nan 8.380 nan 0.000 0.486 157 S N 1.565 117.412 115.700 0.244 0.000 2.359 157 S HA -0.172 4.298 4.470 0.000 0.000 0.222 157 S C 1.043 175.946 174.600 0.505 0.000 1.038 157 S CA 0.908 59.321 58.200 0.355 0.000 1.051 157 S CB -0.035 63.331 63.200 0.278 0.000 0.944 157 S HN 0.401 nan 8.310 nan 0.000 0.433 158 S N -0.294 115.609 115.700 0.337 0.000 2.593 158 S HA 0.650 5.120 4.470 0.000 0.000 0.297 158 S C -1.131 173.527 174.600 0.096 0.000 1.112 158 S CA -0.864 57.479 58.200 0.238 0.000 1.043 158 S CB 0.913 64.208 63.200 0.158 0.000 1.054 158 S HN 0.376 nan 8.310 nan 0.000 0.516 159 F N 3.215 122.918 119.950 -0.412 0.000 2.522 159 F HA 0.579 5.106 4.527 0.000 0.000 0.324 159 F C -0.271 175.412 175.800 -0.196 0.000 1.077 159 F CA -1.497 56.193 58.000 -0.516 0.000 0.944 159 F CB 1.710 39.959 39.000 -1.252 0.000 1.175 159 F HN 0.623 nan 8.300 nan 0.000 0.468 160 N N 4.329 122.863 118.700 -0.277 0.000 2.399 160 N HA 0.268 5.008 4.740 0.000 0.000 0.280 160 N C -1.845 173.376 175.510 -0.481 0.000 1.008 160 N CA -0.103 52.787 53.050 -0.266 0.000 0.894 160 N CB 1.249 39.663 38.487 -0.123 0.000 1.273 160 N HN 0.365 nan 8.380 nan 0.000 0.486 161 F N 1.219 120.928 119.950 -0.402 0.000 2.541 161 F HA 0.602 5.129 4.527 0.000 0.000 0.331 161 F C -0.285 175.438 175.800 -0.128 0.000 1.057 161 F CA -0.658 57.175 58.000 -0.278 0.000 0.975 161 F CB 1.928 40.906 39.000 -0.036 0.000 1.246 161 F HN 0.227 nan 8.300 nan 0.000 0.484 162 T N 2.677 117.608 114.554 0.629 0.000 3.705 162 T HA 0.532 4.882 4.350 0.000 0.000 0.342 162 T C -1.311 173.430 174.700 0.069 0.000 1.043 162 T CA -0.521 61.639 62.100 0.100 0.000 1.071 162 T CB 0.957 69.850 68.868 0.042 0.000 1.124 162 T HN 0.754 nan 8.240 nan 0.000 0.467 163 A N 5.646 128.341 122.820 -0.208 0.000 2.347 163 A HA 0.709 5.029 4.320 0.000 0.000 0.287 163 A C -2.206 175.252 177.584 -0.210 0.000 1.199 163 A CA -1.213 50.652 52.037 -0.287 0.000 0.851 163 A CB -0.150 18.522 19.000 -0.547 0.000 1.118 163 A HN 0.447 nan 8.150 nan 0.000 0.525 164 P HA 0.145 nan 4.420 nan 0.000 0.288 164 P C -0.525 176.800 177.300 0.041 0.000 1.291 164 P CA -0.221 62.912 63.100 0.054 0.000 0.766 164 P CB 0.350 32.141 31.700 0.151 0.000 1.242 165 F N 0.444 120.363 119.950 -0.052 0.000 2.291 165 F HA 0.418 4.945 4.527 0.000 0.000 0.368 165 F C 0.062 175.852 175.800 -0.017 0.000 1.085 165 F CA -0.272 57.685 58.000 -0.073 0.000 1.165 165 F CB -0.282 38.621 39.000 -0.161 0.000 1.429 165 F HN 0.016 nan 8.300 nan 0.000 0.503 166 I N 4.151 124.708 120.570 -0.021 0.000 2.395 166 I HA 0.185 4.355 4.170 0.000 0.000 0.282 166 I C -0.164 175.857 176.117 -0.159 0.000 1.107 166 I CA -0.024 61.282 61.300 0.010 0.000 1.210 166 I CB 0.259 38.338 38.000 0.130 0.000 1.456 166 I HN 0.355 nan 8.210 nan 0.000 0.504 167 S N 5.288 120.879 115.700 -0.183 0.000 2.538 167 S HA 0.552 5.022 4.470 0.000 0.000 0.288 167 S C -1.658 172.894 174.600 -0.079 0.000 1.108 167 S CA -1.294 56.756 58.200 -0.250 0.000 0.971 167 S CB 1.489 64.357 63.200 -0.553 0.000 1.041 167 S HN 0.222 nan 8.310 nan 0.000 0.483 168 P HA 0.023 nan 4.420 nan 0.000 0.208 168 P C 0.106 177.387 177.300 -0.032 0.000 1.200 168 P CA 0.829 63.903 63.100 -0.044 0.000 0.924 168 P CB -0.974 30.709 31.700 -0.029 0.000 0.774 169 T N 0.607 115.165 114.554 0.006 0.000 2.903 169 T HA -0.106 4.244 4.350 0.000 0.000 0.299 169 T C 0.966 175.712 174.700 0.077 0.000 1.041 169 T CA 0.635 62.776 62.100 0.068 0.000 1.138 169 T CB -0.227 68.691 68.868 0.082 0.000 1.040 169 T HN 0.194 nan 8.240 nan 0.000 0.524 170 H N 0.602 119.682 119.070 0.017 0.000 2.521 170 H HA 0.143 4.699 4.556 0.000 0.000 0.286 170 H C -0.119 174.948 175.328 -0.434 0.000 1.034 170 H CA 1.314 57.260 56.048 -0.171 0.000 1.278 170 H CB 0.107 29.756 29.762 -0.188 0.000 1.386 170 H HN 0.567 nan 8.280 nan 0.000 0.567 171 Y N -1.133 119.233 120.300 0.110 0.000 2.609 171 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 171 Y C -0.226 175.721 175.900 0.077 0.000 1.058 171 Y CA -1.282 56.836 58.100 0.030 0.000 1.055 171 Y CB 1.593 40.038 38.460 -0.025 0.000 1.292 171 Y HN -0.206 nan 8.280 nan 0.000 0.476 172 R N 0.514 121.148 120.500 0.224 0.000 2.808 172 R HA 0.441 4.781 4.340 0.000 0.000 0.272 172 R C -1.516 174.926 176.300 0.236 0.000 0.995 172 R CA -1.470 54.707 56.100 0.128 0.000 0.917 172 R CB 1.877 32.143 30.300 -0.056 0.000 1.217 172 R HN 0.488 nan 8.270 nan 0.000 0.471 173 Q N 0.570 120.500 119.800 0.218 0.000 2.296 173 Q HA 0.145 4.485 4.340 0.000 0.000 0.262 173 Q C 0.458 176.629 176.000 0.285 0.000 0.981 173 Q CA 0.520 56.443 55.803 0.199 0.000 0.905 173 Q CB 1.234 30.046 28.738 0.123 0.000 1.186 173 Q HN 0.549 nan 8.270 nan 0.000 0.399 174 T N 1.163 115.866 114.554 0.249 0.000 3.052 174 T HA -0.043 4.307 4.350 0.000 0.000 0.270 174 T C -0.344 174.439 174.700 0.139 0.000 1.147 174 T CA 0.984 63.198 62.100 0.189 0.000 1.089 174 T CB -0.145 68.832 68.868 0.182 0.000 0.875 174 T HN 0.667 nan 8.240 nan 0.000 0.541 175 S N -0.583 115.227 115.700 0.184 0.000 2.692 175 S HA -0.056 4.414 4.470 0.000 0.000 0.857 175 S C -1.775 173.050 174.600 0.374 0.000 0.784 175 S CA -0.737 57.569 58.200 0.176 0.000 1.577 175 S CB -0.689 62.547 63.200 0.061 0.000 1.136 175 S HN 0.434 nan 8.310 nan 0.000 0.267 176 Y N 1.259 121.553 120.300 -0.009 0.000 2.265 176 Y HA 0.212 4.762 4.550 0.000 0.000 0.325 176 Y C 0.458 176.353 175.900 -0.010 0.000 1.190 176 Y CA -0.752 57.338 58.100 -0.017 0.000 1.224 176 Y CB 1.371 39.822 38.460 -0.015 0.000 1.200 176 Y HN 0.508 nan 8.280 nan 0.000 0.421 177 T N 1.260 115.846 114.554 0.053 0.000 4.313 177 T HA 0.095 4.445 4.350 0.000 0.000 0.272 177 T C 0.390 175.099 174.700 0.015 0.000 1.298 177 T CA 0.104 62.212 62.100 0.014 0.000 1.124 177 T CB -0.270 68.577 68.868 -0.035 0.000 1.352 177 T HN 0.442 nan 8.240 nan 0.000 1.013 178 S N 3.514 119.244 115.700 0.050 0.000 2.475 178 S HA 0.434 4.904 4.470 0.000 0.000 0.281 178 S C -2.064 172.557 174.600 0.035 0.000 1.198 178 S CA -1.688 56.536 58.200 0.040 0.000 1.063 178 S CB 0.301 63.535 63.200 0.056 0.000 0.972 178 S HN 0.229 nan 8.310 nan 0.000 0.486 179 P HA -0.036 nan 4.420 nan 0.000 0.271 179 P C -0.121 177.194 177.300 0.024 0.000 1.212 179 P CA 0.039 63.152 63.100 0.022 0.000 0.788 179 P CB -0.048 31.664 31.700 0.020 0.000 0.865 180 T N 1.260 115.826 114.554 0.021 0.000 2.891 180 T HA 0.051 4.401 4.350 0.000 0.000 0.258 180 T C 1.239 175.950 174.700 0.018 0.000 0.942 180 T CA 0.106 62.217 62.100 0.017 0.000 1.200 180 T CB -1.376 67.501 68.868 0.016 0.000 0.922 180 T HN 0.346 nan 8.240 nan 0.000 0.585 181 I N 3.693 124.274 120.570 0.017 0.000 3.081 181 I HA 0.149 4.319 4.170 0.000 0.000 0.274 181 I C 1.610 177.735 176.117 0.014 0.000 1.178 181 I CA 0.999 62.310 61.300 0.019 0.000 1.460 181 I CB 0.442 38.457 38.000 0.025 0.000 1.137 181 I HN 0.754 nan 8.210 nan 0.000 0.443 182 T N -2.542 112.016 114.554 0.007 0.000 5.601 182 T HA -0.222 4.128 4.350 0.000 0.000 0.270 182 T C 1.419 176.113 174.700 -0.011 0.000 2.207 182 T CA 0.804 62.904 62.100 0.000 0.000 3.784 182 T CB -1.732 67.140 68.868 0.006 0.000 0.428 182 T HN 0.255 nan 8.240 nan 0.000 0.338 183 S N 0.328 116.028 115.700 -0.001 0.000 2.377 183 S HA -0.017 4.453 4.470 0.000 0.000 0.224 183 S C 0.971 175.553 174.600 -0.029 0.000 1.042 183 S CA 1.921 60.117 58.200 -0.006 0.000 1.086 183 S CB -0.492 62.722 63.200 0.023 0.000 0.995 183 S HN 0.658 nan 8.310 nan 0.000 0.428 184 V N 1.791 121.694 119.914 -0.019 0.000 2.583 184 V HA 0.355 4.475 4.120 0.000 0.000 0.287 184 V C -1.232 174.790 176.094 -0.120 0.000 1.051 184 V CA -0.206 62.069 62.300 -0.042 0.000 1.010 184 V CB 1.152 32.968 31.823 -0.010 0.000 0.988 184 V HN 0.509 nan 8.190 nan 0.000 0.478 185 D N 3.748 124.070 120.400 -0.130 0.000 2.863 185 D HA 0.782 5.422 4.640 0.000 0.000 0.245 185 D C -0.208 176.025 176.300 -0.112 0.000 1.211 185 D CA 0.496 54.394 54.000 -0.171 0.000 0.888 185 D CB 1.745 42.479 40.800 -0.109 0.000 1.483 185 D HN 1.028 nan 8.370 nan 0.000 0.533 186 G N 1.207 109.865 108.800 -0.237 0.000 2.351 186 G HA2 0.268 4.228 3.960 0.000 0.000 0.472 186 G HA3 0.268 4.228 3.960 0.000 0.000 0.472 186 G C -1.927 172.793 174.900 -0.301 0.000 1.570 186 G CA -1.102 44.058 45.100 0.100 0.000 0.921 186 G HN 0.242 nan 8.290 nan 0.000 0.674 187 W N 0.923 122.423 121.300 0.333 0.000 3.274 187 W HA 0.580 5.240 4.660 0.000 0.000 0.327 187 W C -0.724 175.958 176.519 0.271 0.000 1.172 187 W CA -1.019 56.455 57.345 0.215 0.000 1.217 187 W CB 2.180 31.709 29.460 0.115 0.000 1.376 187 W HN 0.784 nan 8.180 nan 0.000 0.507 188 V N 3.418 123.586 119.914 0.423 0.000 2.495 188 V HA 0.790 4.910 4.120 0.000 0.000 0.298 188 V C -0.261 175.951 176.094 0.196 0.000 1.031 188 V CA 0.084 62.546 62.300 0.269 0.000 0.871 188 V CB 1.724 33.543 31.823 -0.008 0.000 0.988 188 V HN 0.602 nan 8.190 nan 0.000 0.432 189 T N 3.643 118.281 114.554 0.140 0.000 2.907 189 T HA 0.824 5.174 4.350 0.000 0.000 0.290 189 T C -0.743 173.869 174.700 -0.147 0.000 1.066 189 T CA -0.824 61.182 62.100 -0.157 0.000 1.012 189 T CB 1.831 70.530 68.868 -0.282 0.000 1.184 189 T HN 1.228 nan 8.240 nan 0.000 0.522 190 V N 1.515 121.071 119.914 -0.595 0.000 2.903 190 V HA 0.667 4.787 4.120 0.000 0.000 0.289 190 V C -2.394 173.408 176.094 -0.486 0.000 1.355 190 V CA -0.629 61.480 62.300 -0.318 0.000 0.953 190 V CB 1.483 33.170 31.823 -0.226 0.000 1.102 190 V HN 1.017 nan 8.190 nan 0.000 0.435 191 W N 3.495 124.825 121.300 0.051 0.000 3.075 191 W HA 0.671 5.331 4.660 0.000 0.000 0.334 191 W C -0.832 175.755 176.519 0.113 0.000 1.243 191 W CA -1.040 56.334 57.345 0.049 0.000 1.170 191 W CB 0.694 30.193 29.460 0.065 0.000 1.452 191 W HN 0.600 nan 8.180 nan 0.000 0.572 192 Q N 1.495 121.514 119.800 0.365 0.000 2.288 192 Q HA 0.399 4.739 4.340 0.000 0.000 0.254 192 Q C 0.178 176.348 176.000 0.283 0.000 0.932 192 Q CA -0.603 55.461 55.803 0.434 0.000 0.902 192 Q CB 2.026 30.995 28.738 0.384 0.000 1.203 192 Q HN 0.673 nan 8.270 nan 0.000 0.415 193 L N 1.785 123.152 121.223 0.241 0.000 2.554 193 L HA 0.132 4.472 4.340 0.000 0.000 0.225 193 L C 0.071 176.974 176.870 0.055 0.000 1.104 193 L CA 0.971 55.880 54.840 0.116 0.000 0.866 193 L CB 0.777 42.897 42.059 0.102 0.000 1.047 193 L HN 0.895 nan 8.230 nan 0.000 0.468 194 T N -2.699 111.891 114.554 0.060 0.000 2.932 194 T HA 0.584 4.934 4.350 0.000 0.000 0.318 194 T C -2.978 171.746 174.700 0.040 0.000 1.265 194 T CA -1.665 60.441 62.100 0.010 0.000 1.036 194 T CB 1.791 70.629 68.868 -0.051 0.000 1.209 194 T HN -0.222 nan 8.240 nan 0.000 0.484 195 P HA 0.257 nan 4.420 nan 0.000 0.272 195 P C -0.331 176.980 177.300 0.019 0.000 1.254 195 P CA -0.748 62.377 63.100 0.041 0.000 0.795 195 P CB 0.346 32.038 31.700 -0.013 0.000 1.022 196 L N -0.239 121.023 121.223 0.065 0.000 2.268 196 L HA 0.340 4.680 4.340 0.000 0.000 0.289 196 L C -0.420 176.408 176.870 -0.071 0.000 1.064 196 L CA -0.072 54.793 54.840 0.042 0.000 0.824 196 L CB 0.007 42.194 42.059 0.214 0.000 1.202 196 L HN 0.193 nan 8.230 nan 0.000 0.433 197 T N 3.650 118.103 114.554 -0.168 0.000 2.902 197 T HA 0.608 4.958 4.350 0.000 0.000 0.280 197 T C -1.284 173.287 174.700 -0.215 0.000 0.992 197 T CA 0.044 61.937 62.100 -0.344 0.000 1.015 197 T CB 0.968 69.690 68.868 -0.244 0.000 1.044 197 T HN 0.600 nan 8.240 nan 0.000 0.520 198 Y N -1.092 119.202 120.300 -0.010 0.000 2.393 198 Y HA 0.517 5.067 4.550 0.000 0.000 0.320 198 Y C -3.132 172.765 175.900 -0.004 0.000 1.241 198 Y CA -2.895 55.204 58.100 -0.002 0.000 1.122 198 Y CB -0.824 37.645 38.460 0.014 0.000 1.322 198 Y HN 0.390 nan 8.280 nan 0.000 0.441 199 P HA 0.218 nan 4.420 nan 0.000 0.296 199 P C 0.056 177.468 177.300 0.186 0.000 1.295 199 P CA -0.399 62.804 63.100 0.172 0.000 0.754 199 P CB 0.604 32.355 31.700 0.086 0.000 1.311 200 S N -1.913 113.846 115.700 0.099 0.000 2.579 200 S HA 0.399 4.869 4.470 0.000 0.000 0.275 200 S C 1.226 175.839 174.600 0.022 0.000 1.345 200 S CA 0.768 59.000 58.200 0.053 0.000 1.031 200 S CB -0.821 62.401 63.200 0.036 0.000 0.892 200 S HN 0.881 nan 8.310 nan 0.000 0.529 201 G N 1.612 110.406 108.800 -0.011 0.000 2.159 201 G HA2 -0.214 3.746 3.960 0.000 0.000 0.256 201 G HA3 -0.214 3.746 3.960 0.000 0.000 0.256 201 G C 0.198 175.070 174.900 -0.047 0.000 0.977 201 G CA 0.678 45.764 45.100 -0.025 0.000 0.652 201 G HN 1.432 nan 8.290 nan 0.000 0.531 202 T N -2.024 112.483 114.554 -0.079 0.000 2.883 202 T HA 0.713 5.063 4.350 0.000 0.000 0.301 202 T C -3.133 171.385 174.700 -0.304 0.000 1.158 202 T CA -1.228 60.802 62.100 -0.117 0.000 1.007 202 T CB 3.056 71.905 68.868 -0.032 0.000 1.186 202 T HN 0.067 nan 8.240 nan 0.000 0.499 203 P HA 0.203 nan 4.420 nan 0.000 0.264 203 P C 0.255 177.268 177.300 -0.478 0.000 1.193 203 P CA 0.066 62.996 63.100 -0.283 0.000 0.763 203 P CB 0.251 31.857 31.700 -0.156 0.000 0.810 204 T N 3.010 117.257 114.554 -0.511 0.000 2.813 204 T HA 0.130 4.480 4.350 0.000 0.000 0.297 204 T C 0.276 174.888 174.700 -0.146 0.000 1.036 204 T CA -0.040 61.828 62.100 -0.386 0.000 1.044 204 T CB -0.301 68.424 68.868 -0.238 0.000 0.993 204 T HN 0.601 nan 8.240 nan 0.000 0.535 205 N N 0.726 119.403 118.700 -0.039 0.000 4.468 205 N HA -0.162 4.579 4.740 0.000 0.000 0.338 205 N C -1.343 174.130 175.510 -0.061 0.000 1.968 205 N CA 0.506 53.533 53.050 -0.038 0.000 2.947 205 N CB -0.935 37.514 38.487 -0.064 0.000 0.363 205 N HN 0.723 nan 8.380 nan 0.000 0.790 206 S N 0.323 115.969 115.700 -0.090 0.000 2.578 206 S HA 0.261 4.731 4.470 0.000 0.000 0.285 206 S C -2.302 172.159 174.600 -0.232 0.000 1.126 206 S CA -0.792 57.301 58.200 -0.179 0.000 0.878 206 S CB 1.016 64.120 63.200 -0.160 0.000 1.091 206 S HN 0.438 nan 8.310 nan 0.000 0.450 207 D N 3.110 123.336 120.400 -0.291 0.000 2.192 207 D HA 0.539 5.179 4.640 0.000 0.000 0.246 207 D C -0.067 176.138 176.300 -0.159 0.000 1.042 207 D CA -0.321 53.548 54.000 -0.218 0.000 0.847 207 D CB 1.351 41.851 40.800 -0.499 0.000 1.186 207 D HN 0.620 nan 8.370 nan 0.000 0.461 208 I N -0.854 119.793 120.570 0.128 0.000 2.436 208 I HA 0.360 4.530 4.170 0.000 0.000 0.289 208 I C -1.596 174.924 176.117 0.672 0.000 1.010 208 I CA -1.044 60.558 61.300 0.505 0.000 1.098 208 I CB 1.285 39.889 38.000 1.007 0.000 1.266 208 I HN -0.042 nan 8.210 nan 0.000 0.434 209 L N 6.101 127.644 121.223 0.534 0.000 2.315 209 L HA 0.336 4.676 4.340 0.000 0.000 0.283 209 L C 0.755 177.912 176.870 0.478 0.000 1.089 209 L CA 0.292 55.441 54.840 0.514 0.000 0.833 209 L CB 0.578 42.910 42.059 0.456 0.000 1.170 209 L HN 0.669 nan 8.230 nan 0.000 0.442 210 T N 6.117 120.922 114.554 0.418 0.000 2.851 210 T HA 0.578 4.928 4.350 0.000 0.000 0.298 210 T C 0.081 174.918 174.700 0.228 0.000 0.977 210 T CA 0.124 62.370 62.100 0.244 0.000 1.126 210 T CB 0.017 69.063 68.868 0.298 0.000 0.916 210 T HN 0.371 nan 8.240 nan 0.000 0.529 211 L N 4.311 125.540 121.223 0.010 0.000 2.673 211 L HA 0.293 4.633 4.340 0.000 0.000 0.255 211 L C 0.031 176.829 176.870 -0.121 0.000 1.015 211 L CA -1.111 53.700 54.840 -0.049 0.000 0.930 211 L CB 0.681 42.663 42.059 -0.129 0.000 1.185 211 L HN 0.376 nan 8.230 nan 0.000 0.457 212 V N -0.587 119.261 119.914 -0.110 0.000 3.287 212 V HA 0.718 4.838 4.120 0.000 0.000 0.306 212 V C 0.632 176.540 176.094 -0.309 0.000 1.103 212 V CA 0.029 62.184 62.300 -0.241 0.000 1.159 212 V CB 1.146 32.833 31.823 -0.228 0.000 1.036 212 V HN 0.791 nan 8.190 nan 0.000 0.487 213 S N -0.027 115.418 115.700 -0.426 0.000 2.595 213 S HA 0.732 5.202 4.470 0.000 0.000 0.270 213 S C -0.620 173.683 174.600 -0.495 0.000 1.145 213 S CA -0.180 57.785 58.200 -0.392 0.000 0.825 213 S CB 1.594 64.621 63.200 -0.289 0.000 1.107 213 S HN 1.498 nan 8.310 nan 0.000 0.461 214 A N 1.393 123.903 122.820 -0.516 0.000 2.394 214 A HA 0.748 5.068 4.320 0.000 0.000 0.333 214 A C 1.046 178.515 177.584 -0.193 0.000 1.397 214 A CA -0.138 51.543 52.037 -0.593 0.000 0.884 214 A CB -0.489 17.674 19.000 -1.396 0.000 1.147 214 A HN 1.224 nan 8.150 nan 0.000 0.505 215 G N 1.097 109.838 108.800 -0.098 0.000 3.906 215 G HA2 -0.236 3.724 3.960 0.000 0.000 0.355 215 G HA3 -0.236 3.724 3.960 0.000 0.000 0.355 215 G C 0.480 175.360 174.900 -0.032 0.000 0.859 215 G CA 1.272 46.337 45.100 -0.058 0.000 0.776 215 G HN 0.651 nan 8.290 nan 0.000 1.403 216 D N -1.185 119.207 120.400 -0.012 0.000 2.940 216 D HA 0.219 4.859 4.640 0.000 0.000 0.366 216 D C -0.045 176.246 176.300 -0.016 0.000 1.446 216 D CA -0.198 53.792 54.000 -0.015 0.000 0.780 216 D CB 0.298 41.085 40.800 -0.022 0.000 1.206 216 D HN 0.235 nan 8.370 nan 0.000 0.454 217 D N -0.885 119.516 120.400 0.001 0.000 2.215 217 D HA -0.013 4.627 4.640 0.000 0.000 0.436 217 D C -0.143 176.123 176.300 -0.058 0.000 1.007 217 D CA -0.257 53.718 54.000 -0.042 0.000 0.958 217 D CB 0.272 41.049 40.800 -0.039 0.000 1.469 217 D HN 0.055 nan 8.370 nan 0.000 0.496 218 F N 1.859 121.744 119.950 -0.110 0.000 2.495 218 F HA 0.362 4.890 4.527 0.000 0.000 0.365 218 F C 0.163 175.906 175.800 -0.095 0.000 1.090 218 F CA 0.966 58.911 58.000 -0.091 0.000 1.235 218 F CB 1.165 40.114 39.000 -0.085 0.000 1.119 218 F HN -0.353 nan 8.300 nan 0.000 0.562 219 T N 7.087 121.392 114.554 -0.415 0.000 3.011 219 T HA 0.473 4.823 4.350 0.000 0.000 0.303 219 T C -1.413 173.132 174.700 -0.259 0.000 0.997 219 T CA -0.510 61.455 62.100 -0.226 0.000 1.007 219 T CB 0.647 69.425 68.868 -0.150 0.000 1.017 219 T HN 0.259 nan 8.240 nan 0.000 0.443 220 L N 4.387 125.493 121.223 -0.196 0.000 2.313 220 L HA 0.697 5.037 4.340 0.000 0.000 0.283 220 L C 0.102 176.833 176.870 -0.232 0.000 1.013 220 L CA -0.270 54.431 54.840 -0.232 0.000 0.816 220 L CB 1.274 43.020 42.059 -0.521 0.000 1.236 220 L HN 0.440 nan 8.230 nan 0.000 0.419 221 R N 4.323 124.812 120.500 -0.018 0.000 2.626 221 R HA 0.626 4.966 4.340 0.000 0.000 0.274 221 R C -1.312 175.054 176.300 0.110 0.000 1.031 221 R CA -0.689 55.451 56.100 0.067 0.000 0.898 221 R CB 1.922 32.160 30.300 -0.102 0.000 1.222 221 R HN 0.702 nan 8.270 nan 0.000 0.455 222 M N 2.813 122.506 119.600 0.155 0.000 3.515 222 M HA -0.090 4.390 4.480 0.000 0.000 0.191 222 M C -2.674 173.617 176.300 -0.016 0.000 1.257 222 M CA -0.453 54.868 55.300 0.034 0.000 0.947 222 M CB -0.270 32.316 32.600 -0.024 0.000 1.929 222 M HN 0.221 nan 8.290 nan 0.000 0.532 223 P HA 0.429 nan 4.420 nan 0.000 0.268 223 P C -0.369 176.797 177.300 -0.224 0.000 1.208 223 P CA 0.274 63.175 63.100 -0.332 0.000 0.777 223 P CB 0.928 32.404 31.700 -0.373 0.000 0.875 224 I N -0.386 120.019 120.570 -0.276 0.000 3.710 224 I HA 0.470 4.640 4.170 0.000 0.000 0.293 224 I C -0.511 175.511 176.117 -0.157 0.000 1.170 224 I CA -0.789 60.401 61.300 -0.184 0.000 1.186 224 I CB 1.783 39.673 38.000 -0.184 0.000 1.308 224 I HN 0.299 nan 8.210 nan 0.000 0.437 225 S N 1.952 117.595 115.700 -0.095 0.000 2.481 225 S HA 0.443 4.913 4.470 0.000 0.000 0.262 225 S C -2.755 171.878 174.600 0.055 0.000 1.061 225 S CA -0.931 57.264 58.200 -0.010 0.000 1.039 225 S CB 0.795 64.002 63.200 0.012 0.000 1.170 225 S HN 0.278 nan 8.310 nan 0.000 0.437 226 P HA 0.241 nan 4.420 nan 0.000 0.339 226 P C 0.180 177.602 177.300 0.203 0.000 1.413 226 P CA 0.057 63.306 63.100 0.248 0.000 0.833 226 P CB -0.285 31.518 31.700 0.173 0.000 2.004 227 T N -0.115 114.512 114.554 0.121 0.000 4.320 227 T HA 0.076 4.426 4.350 0.000 0.000 0.221 227 T C 0.332 175.113 174.700 0.134 0.000 0.896 227 T CA -0.287 61.835 62.100 0.037 0.000 0.928 227 T CB -1.202 67.525 68.868 -0.235 0.000 1.369 227 T HN 0.171 nan 8.240 nan 0.000 0.836 228 K N 1.496 122.105 120.400 0.348 0.000 2.390 228 K HA -0.212 4.108 4.320 0.000 0.000 0.243 228 K C 0.415 177.308 176.600 0.488 0.000 1.048 228 K CA 0.969 57.527 56.287 0.453 0.000 1.130 228 K CB 0.048 32.673 32.500 0.208 0.000 0.719 228 K HN 0.840 nan 8.250 nan 0.000 0.467 229 W N 1.046 122.344 121.300 -0.003 0.000 4.284 229 W HA 0.368 5.028 4.660 0.000 0.000 0.187 229 W C 0.257 176.772 176.519 -0.007 0.000 2.358 229 W CA -0.617 56.722 57.345 -0.010 0.000 2.317 229 W CB 0.315 29.766 29.460 -0.015 0.000 1.610 229 W HN 0.150 nan 8.180 nan 0.000 0.596 230 V N 3.572 123.431 119.914 -0.091 0.000 4.917 230 V HA -0.168 3.952 4.120 0.000 0.000 0.379 230 V C -1.903 174.194 176.094 0.005 0.000 0.605 230 V CA -0.781 61.463 62.300 -0.094 0.000 1.533 230 V CB -2.001 29.804 31.823 -0.030 0.000 1.860 230 V HN 0.278 nan 8.190 nan 0.000 0.494 231 P HA 0.140 nan 4.420 nan 0.000 0.278 231 P C 0.682 177.999 177.300 0.029 0.000 1.270 231 P CA -0.022 63.117 63.100 0.065 0.000 0.800 231 P CB 0.426 32.167 31.700 0.068 0.000 1.142 232 Q N 0.000 119.822 119.800 0.037 0.000 2.315 232 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 232 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 232 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 232 Q HN 0.000 nan 8.270 nan 0.000 0.481