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 3kpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 1 G C 0.000 174.739 174.900 -0.268 0.000 0.946 1 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 2 S N 0.069 115.557 115.700 -0.353 0.000 2.616 2 S HA 0.786 5.268 4.470 0.019 0.000 0.277 2 S C -0.768 173.504 174.600 -0.547 0.000 1.234 2 S CA -0.563 57.459 58.200 -0.296 0.000 1.028 2 S CB 0.873 63.986 63.200 -0.145 0.000 0.988 2 S HN 0.528 nan 8.310 nan 0.000 0.522 3 H N 0.334 119.406 119.070 0.003 0.000 2.928 3 H HA 0.603 5.171 4.556 0.020 0.000 0.371 3 H C -0.738 174.608 175.328 0.029 0.000 1.186 3 H CA -0.674 55.382 56.048 0.014 0.000 1.134 3 H CB 1.976 31.739 29.762 0.001 0.000 1.824 3 H HN 0.685 nan 8.280 nan 0.000 0.554 4 S N 1.303 117.112 115.700 0.181 0.000 2.541 4 S HA 0.599 5.080 4.470 0.019 0.000 0.280 4 S C -0.614 174.074 174.600 0.147 0.000 1.112 4 S CA -0.930 57.349 58.200 0.132 0.000 0.925 4 S CB 2.511 65.762 63.200 0.086 0.000 1.067 4 S HN 0.596 nan 8.310 nan 0.000 0.479 5 M N 3.006 122.679 119.600 0.122 0.000 2.311 5 M HA 0.624 5.115 4.480 0.019 0.000 0.325 5 M C -1.314 175.004 176.300 0.031 0.000 1.061 5 M CA -0.385 54.992 55.300 0.128 0.000 0.957 5 M CB 1.316 34.001 32.600 0.142 0.000 1.646 5 M HN 0.746 nan 8.290 nan 0.000 0.434 6 R N 3.497 123.982 120.500 -0.025 0.000 2.673 6 R HA 0.445 4.796 4.340 0.019 0.000 0.281 6 R C -2.062 173.972 176.300 -0.442 0.000 0.991 6 R CA -0.595 55.332 56.100 -0.288 0.000 0.896 6 R CB 1.952 32.008 30.300 -0.407 0.000 1.201 6 R HN 0.686 nan 8.270 nan 0.000 0.457 7 Y N 1.355 121.385 120.300 -0.449 0.000 2.377 7 Y HA 0.489 5.050 4.550 0.018 0.000 0.339 7 Y C -0.237 175.440 175.900 -0.371 0.000 1.011 7 Y CA -0.531 57.428 58.100 -0.236 0.000 1.093 7 Y CB 1.418 39.723 38.460 -0.258 0.000 1.201 7 Y HN 0.355 nan 8.280 nan 0.000 0.455 8 F N 3.052 123.187 119.950 0.310 0.000 2.477 8 F HA 0.429 4.967 4.527 0.018 0.000 0.335 8 F C -1.046 174.966 175.800 0.354 0.000 1.130 8 F CA -1.201 56.942 58.000 0.238 0.000 0.948 8 F CB 0.857 39.957 39.000 0.167 0.000 1.154 8 F HN 0.293 nan 8.300 nan 0.000 0.439 9 Y N 1.187 121.577 120.300 0.150 0.000 2.342 9 Y HA 0.576 5.138 4.550 0.019 0.000 0.334 9 Y C 0.255 176.111 175.900 -0.074 0.000 1.067 9 Y CA -1.807 56.228 58.100 -0.107 0.000 1.128 9 Y CB 1.917 40.283 38.460 -0.157 0.000 1.200 9 Y HN 0.400 nan 8.280 nan 0.000 0.464 10 T N 2.497 117.018 114.554 -0.055 0.000 2.841 10 T HA 0.757 5.118 4.350 0.019 0.000 0.285 10 T C -0.748 173.948 174.700 -0.006 0.000 0.991 10 T CA -0.730 61.380 62.100 0.017 0.000 0.966 10 T CB 1.263 70.144 68.868 0.021 0.000 0.962 10 T HN 0.670 nan 8.240 nan 0.000 0.438 11 A N 4.164 127.085 122.820 0.168 0.000 2.311 11 A HA 0.800 5.132 4.320 0.019 0.000 0.306 11 A C -0.503 177.211 177.584 0.217 0.000 1.189 11 A CA -0.726 51.479 52.037 0.280 0.000 0.791 11 A CB 0.933 20.218 19.000 0.474 0.000 1.172 11 A HN 0.840 nan 8.150 nan 0.000 0.481 12 M N 3.913 123.614 119.600 0.167 0.000 2.142 12 M HA 0.391 4.882 4.480 0.019 0.000 0.299 12 M C -0.021 176.351 176.300 0.119 0.000 0.960 12 M CA -0.352 55.022 55.300 0.124 0.000 0.920 12 M CB 1.548 34.192 32.600 0.073 0.000 1.541 12 M HN 0.829 nan 8.290 nan 0.000 0.429 13 S N 5.451 121.230 115.700 0.130 0.000 2.592 13 S HA 0.585 5.067 4.470 0.019 0.000 0.271 13 S C -0.218 174.424 174.600 0.069 0.000 1.326 13 S CA -0.580 57.688 58.200 0.114 0.000 1.024 13 S CB 0.774 64.065 63.200 0.151 0.000 0.921 13 S HN 0.888 nan 8.310 nan 0.000 0.527 14 R N -0.260 120.275 120.500 0.058 0.000 2.837 14 R HA 0.351 4.702 4.340 0.019 0.000 0.245 14 R C -3.426 172.894 176.300 0.033 0.000 1.712 14 R CA -1.547 54.573 56.100 0.033 0.000 1.539 14 R CB -0.190 30.126 30.300 0.027 0.000 1.490 14 R HN 0.346 nan 8.270 nan 0.000 0.667 15 P HA 0.000 nan 4.420 nan 0.000 0.262 15 P C 0.975 178.289 177.300 0.024 0.000 1.182 15 P CA 1.779 64.900 63.100 0.035 0.000 0.761 15 P CB 0.823 32.548 31.700 0.041 0.000 0.795 16 G N 3.111 111.925 108.800 0.022 0.000 2.199 16 G HA2 -0.293 3.678 3.960 0.019 0.000 0.254 16 G HA3 -0.293 3.678 3.960 0.019 0.000 0.254 16 G C 0.613 175.522 174.900 0.015 0.000 0.982 16 G CA -0.211 44.899 45.100 0.016 0.000 0.632 16 G HN 0.581 nan 8.290 nan 0.000 0.529 17 R N 0.093 120.603 120.500 0.017 0.000 2.690 17 R HA 0.507 4.858 4.340 0.019 0.000 0.419 17 R C 0.975 177.287 176.300 0.020 0.000 1.090 17 R CA 0.362 56.471 56.100 0.015 0.000 1.064 17 R CB 0.766 31.073 30.300 0.012 0.000 1.391 17 R HN 1.510 nan 8.270 nan 0.000 0.586 18 G N 1.049 109.863 108.800 0.023 0.000 2.610 18 G HA2 -0.194 3.778 3.960 0.019 0.000 0.304 18 G HA3 -0.194 3.778 3.960 0.019 0.000 0.304 18 G C -0.865 174.056 174.900 0.036 0.000 1.309 18 G CA -0.920 44.196 45.100 0.026 0.000 0.906 18 G HN 0.087 nan 8.290 nan 0.000 0.521 19 E N 0.850 121.074 120.200 0.041 0.000 2.374 19 E HA 0.447 4.809 4.350 0.019 0.000 0.260 19 E C -1.997 174.646 176.600 0.071 0.000 1.101 19 E CA -1.349 55.083 56.400 0.053 0.000 0.907 19 E CB 0.375 30.105 29.700 0.050 0.000 1.014 19 E HN 0.262 nan 8.360 nan 0.000 0.427 20 P HA 0.027 nan 4.420 nan 0.000 0.265 20 P C -0.191 177.196 177.300 0.145 0.000 1.193 20 P CA 0.233 63.404 63.100 0.118 0.000 0.765 20 P CB 0.411 32.198 31.700 0.146 0.000 0.823 21 R N 3.332 123.910 120.500 0.130 0.000 2.389 21 R HA 0.317 4.668 4.340 0.019 0.000 0.295 21 R C -1.077 175.349 176.300 0.209 0.000 1.075 21 R CA -0.231 55.949 56.100 0.132 0.000 1.005 21 R CB -0.033 30.308 30.300 0.068 0.000 0.987 21 R HN 0.357 nan 8.270 nan 0.000 0.452 22 F N 6.109 126.111 119.950 0.087 0.000 2.467 22 F HA 0.527 5.064 4.527 0.018 0.000 0.336 22 F C -1.068 174.809 175.800 0.129 0.000 1.123 22 F CA -0.786 57.276 58.000 0.104 0.000 0.964 22 F CB 0.964 40.039 39.000 0.125 0.000 1.136 22 F HN 0.355 nan 8.300 nan 0.000 0.447 23 I N 4.717 124.909 120.570 -0.629 0.000 2.582 23 I HA 0.398 4.580 4.170 0.019 0.000 0.292 23 I C -0.855 174.902 176.117 -0.601 0.000 1.066 23 I CA -0.530 60.536 61.300 -0.390 0.000 1.053 23 I CB 2.621 40.519 38.000 -0.169 0.000 1.241 23 I HN 0.499 nan 8.210 nan 0.000 0.421 24 T N 5.111 119.526 114.554 -0.231 0.000 2.848 24 T HA 0.564 4.925 4.350 0.019 0.000 0.285 24 T C -0.716 174.063 174.700 0.131 0.000 0.995 24 T CA -0.550 61.526 62.100 -0.040 0.000 0.970 24 T CB 1.905 70.758 68.868 -0.024 0.000 0.976 24 T HN 0.389 nan 8.240 nan 0.000 0.441 25 V N 0.535 120.592 119.914 0.239 0.000 2.604 25 V HA 1.037 5.168 4.120 0.019 0.000 0.305 25 V C 0.113 176.375 176.094 0.280 0.000 1.043 25 V CA -0.836 61.570 62.300 0.177 0.000 0.888 25 V CB 1.620 33.535 31.823 0.153 0.000 0.995 25 V HN 0.961 nan 8.190 nan 0.000 0.429 26 G N 2.660 111.407 108.800 -0.088 0.000 2.416 26 G HA2 0.694 4.666 3.960 0.019 0.000 0.329 26 G HA3 0.694 4.666 3.960 0.019 0.000 0.329 26 G C -1.875 172.840 174.900 -0.308 0.000 1.173 26 G CA -0.642 44.229 45.100 -0.382 0.000 0.929 26 G HN 0.673 nan 8.290 nan 0.000 0.475 27 Y N 0.364 120.764 120.300 0.168 0.000 2.425 27 Y HA 0.471 5.034 4.550 0.021 0.000 0.344 27 Y C -0.096 176.113 175.900 0.514 0.000 0.969 27 Y CA -0.750 57.609 58.100 0.431 0.000 1.052 27 Y CB 2.859 41.535 38.460 0.359 0.000 1.215 27 Y HN 0.365 nan 8.280 nan 0.000 0.451 28 V N 4.625 124.924 119.914 0.642 0.000 2.370 28 V HA 0.269 4.401 4.120 0.019 0.000 0.283 28 V C -0.169 176.166 176.094 0.402 0.000 1.023 28 V CA -0.721 61.799 62.300 0.366 0.000 0.857 28 V CB 0.730 32.632 31.823 0.131 0.000 0.985 28 V HN 0.973 nan 8.190 nan 0.000 0.443 29 D N 3.347 123.941 120.400 0.323 0.000 3.574 29 D HA -0.247 4.404 4.640 0.019 0.000 0.153 29 D C 0.539 177.036 176.300 0.328 0.000 0.965 29 D CA 1.719 55.882 54.000 0.271 0.000 1.047 29 D CB -0.295 40.680 40.800 0.291 0.000 0.492 29 D HN 0.699 nan 8.370 nan 0.000 0.492 30 D N 0.782 121.384 120.400 0.336 0.000 2.395 30 D HA 0.106 4.757 4.640 0.019 0.000 0.226 30 D C -0.224 176.517 176.300 0.735 0.000 1.146 30 D CA 0.427 54.684 54.000 0.430 0.000 0.830 30 D CB 0.089 40.995 40.800 0.177 0.000 0.958 30 D HN 0.067 nan 8.370 nan 0.000 0.501 31 T N 1.577 116.554 114.554 0.705 0.000 2.756 31 T HA 0.253 4.615 4.350 0.019 0.000 0.290 31 T C 0.107 175.005 174.700 0.329 0.000 0.985 31 T CA -0.625 61.796 62.100 0.536 0.000 0.955 31 T CB 1.684 70.864 68.868 0.521 0.000 0.930 31 T HN -0.010 nan 8.240 nan 0.000 0.451 32 L N 5.240 126.431 121.223 -0.054 0.000 2.462 32 L HA 0.340 4.692 4.340 0.019 0.000 0.272 32 L C 0.399 177.192 176.870 -0.129 0.000 1.166 32 L CA 0.295 54.832 54.840 -0.505 0.000 0.880 32 L CB -0.174 41.555 42.059 -0.549 0.000 1.142 32 L HN 0.739 nan 8.230 nan 0.000 0.473 33 F N 4.142 123.940 119.950 -0.253 0.000 2.789 33 F HA 0.565 5.103 4.527 0.017 0.000 0.320 33 F C -0.272 175.420 175.800 -0.179 0.000 1.079 33 F CA -0.371 57.442 58.000 -0.312 0.000 1.205 33 F CB 0.074 38.803 39.000 -0.451 0.000 1.046 33 F HN 0.243 nan 8.300 nan 0.000 0.586 34 V N 2.104 121.665 119.914 -0.589 0.000 2.969 34 V HA 0.636 4.767 4.120 0.019 0.000 0.304 34 V C -1.463 174.533 176.094 -0.163 0.000 1.192 34 V CA -0.851 61.277 62.300 -0.287 0.000 0.962 34 V CB 2.471 34.116 31.823 -0.297 0.000 1.045 34 V HN 0.512 nan 8.190 nan 0.000 0.428 35 R N 4.276 124.774 120.500 -0.002 0.000 2.740 35 R HA 0.803 5.155 4.340 0.019 0.000 0.273 35 R C -2.071 174.325 176.300 0.161 0.000 0.998 35 R CA -0.669 55.455 56.100 0.040 0.000 0.900 35 R CB 2.206 32.489 30.300 -0.029 0.000 1.223 35 R HN 0.580 nan 8.270 nan 0.000 0.466 36 F N 1.399 121.345 119.950 -0.006 0.000 2.581 36 F HA 0.470 5.008 4.527 0.017 0.000 0.311 36 F C -1.766 174.017 175.800 -0.028 0.000 1.113 36 F CA -0.616 57.391 58.000 0.011 0.000 0.935 36 F CB 2.481 41.512 39.000 0.053 0.000 1.232 36 F HN 0.728 nan 8.300 nan 0.000 0.445 37 D N 2.529 122.507 120.400 -0.704 0.000 2.736 37 D HA 0.187 4.838 4.640 0.019 0.000 0.243 37 D C 0.353 176.265 176.300 -0.645 0.000 1.304 37 D CA -0.045 53.683 54.000 -0.454 0.000 0.934 37 D CB 2.109 42.760 40.800 -0.249 0.000 1.382 37 D HN 0.520 nan 8.370 nan 0.000 0.571 38 S N 2.317 117.840 115.700 -0.294 0.000 2.469 38 S HA -0.137 4.344 4.470 0.019 0.000 0.238 38 S C 0.940 175.481 174.600 -0.097 0.000 0.998 38 S CA 0.708 58.844 58.200 -0.107 0.000 0.957 38 S CB 0.099 63.421 63.200 0.204 0.000 0.764 38 S HN 0.379 nan 8.310 nan 0.000 0.514 39 D N 1.982 122.318 120.400 -0.106 0.000 2.340 39 D HA 0.410 5.062 4.640 0.019 0.000 0.220 39 D C 0.821 177.060 176.300 -0.102 0.000 1.039 39 D CA 0.389 54.344 54.000 -0.075 0.000 0.866 39 D CB 0.039 40.809 40.800 -0.049 0.000 0.913 39 D HN 0.598 nan 8.370 nan 0.000 0.523 40 A N -0.105 122.616 122.820 -0.165 0.000 2.425 40 A HA 0.169 4.501 4.320 0.019 0.000 0.242 40 A C 1.678 179.198 177.584 -0.107 0.000 1.077 40 A CA 0.043 51.989 52.037 -0.151 0.000 0.781 40 A CB 0.373 19.244 19.000 -0.214 0.000 1.020 40 A HN 0.088 nan 8.150 nan 0.000 0.494 41 T N 0.959 115.465 114.554 -0.081 0.000 2.720 41 T HA -0.051 4.311 4.350 0.019 0.000 0.268 41 T C 0.774 175.445 174.700 -0.048 0.000 1.037 41 T CA 2.159 64.226 62.100 -0.055 0.000 1.144 41 T CB -0.090 68.750 68.868 -0.047 0.000 0.864 41 T HN 0.526 nan 8.240 nan 0.000 0.444 42 S N 1.865 117.531 115.700 -0.057 0.000 2.399 42 S HA 0.380 4.861 4.470 0.019 0.000 0.215 42 S C -2.771 171.797 174.600 -0.054 0.000 1.456 42 S CA -1.102 57.076 58.200 -0.037 0.000 1.199 42 S CB 1.386 64.573 63.200 -0.021 0.000 1.063 42 S HN 0.123 nan 8.310 nan 0.000 0.476 43 P HA 0.148 nan 4.420 nan 0.000 0.263 43 P C -0.202 177.111 177.300 0.020 0.000 1.195 43 P CA 0.061 63.037 63.100 -0.205 0.000 0.762 43 P CB 0.358 31.890 31.700 -0.280 0.000 0.799 44 R N 1.452 121.965 120.500 0.022 0.000 2.734 44 R HA 0.425 4.777 4.340 0.019 0.000 0.271 44 R C -1.162 175.370 176.300 0.386 0.000 1.021 44 R CA -1.077 55.195 56.100 0.286 0.000 0.893 44 R CB 0.937 31.325 30.300 0.146 0.000 1.244 44 R HN 0.074 nan 8.270 nan 0.000 0.464 45 K N 1.955 122.646 120.400 0.486 0.000 2.416 45 K HA 0.105 4.437 4.320 0.019 0.000 0.283 45 K C -0.611 176.176 176.600 0.312 0.000 1.037 45 K CA 0.433 57.002 56.287 0.469 0.000 0.995 45 K CB 0.691 33.506 32.500 0.524 0.000 0.938 45 K HN 0.523 nan 8.250 nan 0.000 0.475 46 E N 4.196 124.496 120.200 0.167 0.000 2.222 46 E HA 0.284 4.645 4.350 0.019 0.000 0.267 46 E C -2.377 174.172 176.600 -0.086 0.000 0.884 46 E CA -2.146 54.191 56.400 -0.106 0.000 0.764 46 E CB 1.979 31.615 29.700 -0.106 0.000 1.169 46 E HN 0.308 nan 8.360 nan 0.000 0.413 47 P HA 0.106 nan 4.420 nan 0.000 0.271 47 P C -0.196 177.025 177.300 -0.132 0.000 1.216 47 P CA -0.252 62.788 63.100 -0.100 0.000 0.776 47 P CB 0.947 32.507 31.700 -0.233 0.000 0.881 48 R N 0.801 121.222 120.500 -0.133 0.000 2.566 48 R HA 0.521 4.872 4.340 0.019 0.000 0.388 48 R C -0.129 176.047 176.300 -0.206 0.000 0.989 48 R CA -0.244 55.761 56.100 -0.160 0.000 1.164 48 R CB 0.884 31.092 30.300 -0.153 0.000 1.459 48 R HN 0.572 nan 8.270 nan 0.000 0.553 49 A N 0.684 123.309 122.820 -0.325 0.000 2.520 49 A HA 0.595 4.926 4.320 0.019 0.000 0.298 49 A C -2.368 174.901 177.584 -0.524 0.000 1.051 49 A CA -1.152 50.591 52.037 -0.489 0.000 0.690 49 A CB 1.967 20.446 19.000 -0.868 0.000 1.281 49 A HN -0.194 nan 8.150 nan 0.000 0.402 50 P HA -0.133 nan 4.420 nan 0.000 0.216 50 P C 1.445 178.675 177.300 -0.117 0.000 1.150 50 P CA 1.649 64.654 63.100 -0.158 0.000 0.837 50 P CB -0.106 31.574 31.700 -0.034 0.000 0.786 51 W N -1.007 120.293 121.300 -0.001 0.000 2.525 51 W HA 0.023 4.694 4.660 0.018 0.000 0.259 51 W C 1.210 177.712 176.519 -0.028 0.000 1.253 51 W CA 0.012 57.346 57.345 -0.017 0.000 1.262 51 W CB -1.361 28.076 29.460 -0.038 0.000 1.122 51 W HN -0.075 nan 8.180 nan 0.000 0.607 52 I N 1.624 122.021 120.570 -0.288 0.000 3.226 52 I HA -0.070 4.112 4.170 0.019 0.000 0.277 52 I C 2.191 178.371 176.117 0.105 0.000 1.243 52 I CA 1.049 62.260 61.300 -0.149 0.000 1.459 52 I CB -0.250 37.585 38.000 -0.275 0.000 1.093 52 I HN -0.130 nan 8.210 nan 0.000 0.453 53 E N 0.228 120.475 120.200 0.079 0.000 2.268 53 E HA -0.259 4.103 4.350 0.019 0.000 0.195 53 E C 1.847 178.547 176.600 0.167 0.000 0.995 53 E CA 1.068 57.552 56.400 0.141 0.000 0.836 53 E CB -0.115 29.591 29.700 0.010 0.000 0.763 53 E HN 0.684 nan 8.360 nan 0.000 0.491 54 Q N 0.975 120.843 119.800 0.113 0.000 2.437 54 Q HA -0.043 4.309 4.340 0.019 0.000 0.210 54 Q C 0.083 176.130 176.000 0.079 0.000 0.972 54 Q CA 0.552 56.412 55.803 0.095 0.000 0.903 54 Q CB -0.046 28.741 28.738 0.082 0.000 0.967 54 Q HN 0.069 nan 8.270 nan 0.000 0.486 55 E N 2.113 122.323 120.200 0.018 0.000 2.415 55 E HA 0.142 4.504 4.350 0.019 0.000 0.263 55 E C 0.329 176.981 176.600 0.087 0.000 0.995 55 E CA 0.508 56.801 56.400 -0.179 0.000 0.915 55 E CB 0.651 29.746 29.700 -1.008 0.000 0.951 55 E HN 0.356 nan 8.360 nan 0.000 0.449 56 G N 3.607 112.470 108.800 0.104 0.000 2.667 56 G HA2 0.088 4.060 3.960 0.019 0.000 0.250 56 G HA3 0.088 4.060 3.960 0.019 0.000 0.250 56 G C -1.277 173.821 174.900 0.330 0.000 1.212 56 G CA -0.892 44.330 45.100 0.202 0.000 0.874 56 G HN 0.316 nan 8.290 nan 0.000 0.561 57 P HA -0.127 nan 4.420 nan 0.000 0.217 57 P C 1.071 178.542 177.300 0.285 0.000 1.148 57 P CA 1.314 64.603 63.100 0.315 0.000 0.828 57 P CB 0.315 32.127 31.700 0.187 0.000 0.783 58 E N -1.144 119.179 120.200 0.205 0.000 2.106 58 E HA -0.171 4.190 4.350 0.019 0.000 0.192 58 E C 2.115 178.797 176.600 0.136 0.000 0.984 58 E CA 0.770 57.258 56.400 0.148 0.000 0.806 58 E CB -1.193 28.572 29.700 0.108 0.000 0.750 58 E HN 0.328 nan 8.360 nan 0.000 0.458 59 Y N -0.442 119.852 120.300 -0.010 0.000 2.081 59 Y HA -0.308 4.253 4.550 0.017 0.000 0.280 59 Y C 1.604 177.392 175.900 -0.187 0.000 1.163 59 Y CA 1.876 59.880 58.100 -0.159 0.000 1.135 59 Y CB -0.305 37.954 38.460 -0.334 0.000 0.970 59 Y HN 0.087 nan 8.280 nan 0.000 0.498 60 W N 0.710 122.209 121.300 0.332 0.000 2.388 60 W HA -0.144 4.523 4.660 0.012 0.000 0.294 60 W C 2.211 178.783 176.519 0.088 0.000 1.212 60 W CA 0.896 58.374 57.345 0.222 0.000 1.271 60 W CB -0.340 29.250 29.460 0.216 0.000 1.126 60 W HN 0.078 nan 8.180 nan 0.000 0.535 61 D N -0.081 120.478 120.400 0.265 0.000 2.084 61 D HA -0.185 4.466 4.640 0.019 0.000 0.194 61 D C 2.033 178.365 176.300 0.054 0.000 0.990 61 D CA 1.412 55.499 54.000 0.145 0.000 0.826 61 D CB -0.548 40.322 40.800 0.116 0.000 0.971 61 D HN 0.106 nan 8.370 nan 0.000 0.453 62 R N 0.663 121.158 120.500 -0.009 0.000 2.073 62 R HA -0.128 4.224 4.340 0.019 0.000 0.234 62 R C 2.013 178.236 176.300 -0.128 0.000 1.134 62 R CA 1.190 57.244 56.100 -0.076 0.000 0.952 62 R CB 0.113 30.348 30.300 -0.108 0.000 0.850 62 R HN 0.051 nan 8.270 nan 0.000 0.433 63 E N -0.265 119.810 120.200 -0.207 0.000 2.077 63 E HA -0.151 4.211 4.350 0.019 0.000 0.193 63 E C 1.970 178.523 176.600 -0.078 0.000 0.989 63 E CA 1.750 58.028 56.400 -0.204 0.000 0.800 63 E CB -0.296 29.211 29.700 -0.322 0.000 0.746 63 E HN 0.383 nan 8.360 nan 0.000 0.452 64 T N 1.166 115.742 114.554 0.036 0.000 2.746 64 T HA -0.188 4.173 4.350 0.019 0.000 0.267 64 T C 1.902 176.572 174.700 -0.050 0.000 1.039 64 T CA 1.635 63.776 62.100 0.069 0.000 1.142 64 T CB -0.145 68.836 68.868 0.187 0.000 0.866 64 T HN 0.066 nan 8.240 nan 0.000 0.444 65 Q N 0.768 120.543 119.800 -0.041 0.000 2.124 65 Q HA 0.014 4.365 4.340 0.019 0.000 0.202 65 Q C 2.011 177.931 176.000 -0.133 0.000 0.977 65 Q CA 1.359 57.122 55.803 -0.066 0.000 0.850 65 Q CB -0.591 28.123 28.738 -0.040 0.000 0.901 65 Q HN 0.585 nan 8.270 nan 0.000 0.429 66 I N -0.466 120.010 120.570 -0.156 0.000 2.127 66 I HA -0.305 3.876 4.170 0.019 0.000 0.241 66 I C 2.213 178.161 176.117 -0.282 0.000 1.075 66 I CA 1.415 62.604 61.300 -0.184 0.000 1.334 66 I CB -0.423 37.476 38.000 -0.168 0.000 1.040 66 I HN 0.129 nan 8.210 nan 0.000 0.405 67 S N 0.413 115.864 115.700 -0.415 0.000 2.382 67 S HA -0.172 4.310 4.470 0.019 0.000 0.228 67 S C 1.944 176.053 174.600 -0.817 0.000 1.027 67 S CA 1.263 58.999 58.200 -0.773 0.000 0.991 67 S CB -0.160 62.197 63.200 -1.405 0.000 0.823 67 S HN 0.356 nan 8.310 nan 0.000 0.469 68 K N 0.465 120.558 120.400 -0.512 0.000 2.057 68 K HA -0.042 4.290 4.320 0.019 0.000 0.206 68 K C 2.282 178.767 176.600 -0.191 0.000 1.050 68 K CA 1.535 57.701 56.287 -0.201 0.000 0.935 68 K CB -0.496 31.983 32.500 -0.034 0.000 0.715 68 K HN 0.294 nan 8.250 nan 0.000 0.439 69 T N 1.312 115.747 114.554 -0.199 0.000 2.777 69 T HA -0.108 4.254 4.350 0.019 0.000 0.266 69 T C 1.537 176.097 174.700 -0.232 0.000 1.040 69 T CA 1.424 63.422 62.100 -0.170 0.000 1.141 69 T CB -0.373 68.415 68.868 -0.133 0.000 0.868 69 T HN 0.336 nan 8.240 nan 0.000 0.444 70 N N 0.463 118.962 118.700 -0.334 0.000 2.149 70 N HA -0.120 4.632 4.740 0.019 0.000 0.188 70 N C 1.844 176.894 175.510 -0.767 0.000 1.019 70 N CA 1.428 54.203 53.050 -0.458 0.000 0.857 70 N CB -0.202 37.896 38.487 -0.649 0.000 0.997 70 N HN 0.302 nan 8.380 nan 0.000 0.426 71 T N 1.039 115.112 114.554 -0.802 0.000 2.720 71 T HA -0.149 4.213 4.350 0.019 0.000 0.268 71 T C 1.753 176.320 174.700 -0.222 0.000 1.037 71 T CA 1.082 62.870 62.100 -0.519 0.000 1.144 71 T CB -0.110 68.712 68.868 -0.076 0.000 0.864 71 T HN 0.270 nan 8.240 nan 0.000 0.444 72 Q N 0.529 120.224 119.800 -0.175 0.000 2.096 72 Q HA 0.016 4.367 4.340 0.019 0.000 0.197 72 Q C 2.665 178.597 176.000 -0.114 0.000 0.964 72 Q CA 1.160 56.902 55.803 -0.101 0.000 0.838 72 Q CB -1.126 27.562 28.738 -0.083 0.000 0.906 72 Q HN 0.474 nan 8.270 nan 0.000 0.444 73 T N 0.965 115.426 114.554 -0.155 0.000 2.635 73 T HA -0.174 4.188 4.350 0.019 0.000 0.267 73 T C 1.669 176.197 174.700 -0.287 0.000 1.040 73 T CA 1.555 63.529 62.100 -0.210 0.000 1.156 73 T CB -0.435 68.297 68.868 -0.226 0.000 0.863 73 T HN 0.284 nan 8.240 nan 0.000 0.430 74 Y N 1.092 121.315 120.300 -0.128 0.000 2.373 74 Y HA 0.054 4.616 4.550 0.019 0.000 0.293 74 Y C 2.620 178.532 175.900 0.021 0.000 1.129 74 Y CA 0.591 58.689 58.100 -0.002 0.000 1.226 74 Y CB -0.150 38.373 38.460 0.106 0.000 1.000 74 Y HN 0.076 nan 8.280 nan 0.000 0.549 75 R N -0.024 120.519 120.500 0.072 0.000 2.075 75 R HA -0.171 4.181 4.340 0.019 0.000 0.232 75 R C 2.141 178.433 176.300 -0.014 0.000 1.126 75 R CA 1.532 57.662 56.100 0.051 0.000 0.963 75 R CB -0.255 30.068 30.300 0.039 0.000 0.858 75 R HN 0.410 nan 8.270 nan 0.000 0.435 76 E N 1.227 121.387 120.200 -0.065 0.000 2.051 76 E HA -0.208 4.154 4.350 0.019 0.000 0.192 76 E C 1.457 177.966 176.600 -0.151 0.000 0.991 76 E CA 1.475 57.813 56.400 -0.103 0.000 0.799 76 E CB -0.046 29.586 29.700 -0.113 0.000 0.748 76 E HN 0.390 nan 8.360 nan 0.000 0.449 77 N N 0.243 118.833 118.700 -0.184 0.000 2.060 77 N HA -0.221 4.530 4.740 0.019 0.000 0.195 77 N C 2.078 177.458 175.510 -0.217 0.000 1.028 77 N CA 1.300 54.212 53.050 -0.230 0.000 0.861 77 N CB -0.189 38.149 38.487 -0.249 0.000 1.029 77 N HN 0.161 nan 8.380 nan 0.000 0.428 78 L N 0.936 122.112 121.223 -0.078 0.000 2.042 78 L HA -0.161 4.190 4.340 0.019 0.000 0.210 78 L C 2.494 179.307 176.870 -0.096 0.000 1.076 78 L CA 1.238 56.065 54.840 -0.023 0.000 0.749 78 L CB -0.280 41.844 42.059 0.110 0.000 0.893 78 L HN 0.175 nan 8.230 nan 0.000 0.432 79 R N -0.985 119.454 120.500 -0.101 0.000 2.092 79 R HA -0.113 4.238 4.340 0.019 0.000 0.231 79 R C 2.248 178.417 176.300 -0.218 0.000 1.119 79 R CA 1.782 57.813 56.100 -0.115 0.000 0.970 79 R CB -0.652 29.598 30.300 -0.084 0.000 0.864 79 R HN 0.335 nan 8.270 nan 0.000 0.440 80 T N 0.998 115.357 114.554 -0.325 0.000 2.737 80 T HA -0.097 4.264 4.350 0.019 0.000 0.265 80 T C 1.991 176.213 174.700 -0.798 0.000 1.038 80 T CA 1.357 63.115 62.100 -0.569 0.000 1.144 80 T CB -0.222 68.281 68.868 -0.608 0.000 0.866 80 T HN 0.365 nan 8.240 nan 0.000 0.434 81 A N 1.400 123.817 122.820 -0.672 0.000 1.908 81 A HA -0.014 4.317 4.320 0.019 0.000 0.218 81 A C 2.321 179.695 177.584 -0.350 0.000 1.181 81 A CA 1.159 52.778 52.037 -0.696 0.000 0.627 81 A CB -0.963 17.340 19.000 -1.161 0.000 0.818 81 A HN 0.456 nan 8.150 nan 0.000 0.445 82 L N -1.005 120.071 121.223 -0.246 0.000 2.021 82 L HA -0.283 4.069 4.340 0.019 0.000 0.215 82 L C 2.982 179.822 176.870 -0.049 0.000 1.074 82 L CA 1.952 56.733 54.840 -0.099 0.000 0.760 82 L CB -0.494 41.522 42.059 -0.072 0.000 0.889 82 L HN 0.442 nan 8.230 nan 0.000 0.433 83 R N -1.340 119.093 120.500 -0.112 0.000 2.066 83 R HA -0.170 4.182 4.340 0.019 0.000 0.232 83 R C 2.238 178.587 176.300 0.082 0.000 1.131 83 R CA 1.238 57.325 56.100 -0.021 0.000 0.955 83 R CB -0.378 29.904 30.300 -0.030 0.000 0.851 83 R HN 0.290 nan 8.270 nan 0.000 0.432 84 Y N -0.792 119.387 120.300 -0.201 0.000 2.403 84 Y HA -0.150 4.412 4.550 0.019 0.000 0.291 84 Y C 1.237 176.892 175.900 -0.407 0.000 1.143 84 Y CA 0.518 58.414 58.100 -0.340 0.000 1.257 84 Y CB -0.324 37.836 38.460 -0.501 0.000 0.984 84 Y HN 0.093 nan 8.280 nan 0.000 0.550 85 Y N -0.221 120.144 120.300 0.108 0.000 2.507 85 Y HA 0.189 4.751 4.550 0.019 0.000 0.254 85 Y C 0.356 176.293 175.900 0.062 0.000 1.171 85 Y CA -0.845 57.308 58.100 0.089 0.000 1.238 85 Y CB -0.388 38.143 38.460 0.119 0.000 1.148 85 Y HN 0.058 nan 8.280 nan 0.000 0.525 86 N N 1.175 119.961 118.700 0.145 0.000 2.740 86 N HA -0.229 4.523 4.740 0.019 0.000 0.248 86 N C -0.623 174.949 175.510 0.103 0.000 1.062 86 N CA 0.736 53.845 53.050 0.099 0.000 0.704 86 N CB -1.320 37.218 38.487 0.084 0.000 0.968 86 N HN 0.541 nan 8.380 nan 0.000 0.547 87 Q N 0.135 119.997 119.800 0.103 0.000 2.214 87 Q HA 0.449 4.801 4.340 0.019 0.000 0.251 87 Q C 0.574 176.625 176.000 0.084 0.000 0.936 87 Q CA -0.605 55.257 55.803 0.099 0.000 0.894 87 Q CB 1.351 30.130 28.738 0.068 0.000 1.252 87 Q HN 0.370 nan 8.270 nan 0.000 0.448 88 S N 0.658 116.420 115.700 0.104 0.000 2.593 88 S HA 0.031 4.513 4.470 0.019 0.000 0.269 88 S C 0.465 175.129 174.600 0.107 0.000 1.334 88 S CA -0.283 57.972 58.200 0.091 0.000 1.015 88 S CB 0.764 64.013 63.200 0.082 0.000 0.912 88 S HN 0.687 nan 8.310 nan 0.000 0.541 89 E N 1.096 121.344 120.200 0.079 0.000 2.502 89 E HA 0.090 4.451 4.350 0.019 0.000 0.194 89 E C 1.693 178.344 176.600 0.085 0.000 1.062 89 E CA 0.437 56.885 56.400 0.080 0.000 0.867 89 E CB -0.138 29.593 29.700 0.052 0.000 0.888 89 E HN 0.790 nan 8.360 nan 0.000 0.510 90 A N 1.027 123.896 122.820 0.081 0.000 2.081 90 A HA 0.157 4.488 4.320 0.019 0.000 0.214 90 A C 1.332 178.947 177.584 0.052 0.000 1.158 90 A CA 0.555 52.627 52.037 0.058 0.000 0.724 90 A CB 0.106 19.132 19.000 0.043 0.000 0.826 90 A HN 0.200 nan 8.150 nan 0.000 0.463 91 G N -0.613 108.239 108.800 0.086 0.000 2.451 91 G HA2 0.423 4.395 3.960 0.019 0.000 0.303 91 G HA3 0.423 4.395 3.960 0.019 0.000 0.303 91 G C -0.173 174.685 174.900 -0.069 0.000 1.166 91 G CA 0.187 45.280 45.100 -0.012 0.000 0.884 91 G HN 0.207 nan 8.290 nan 0.000 0.514 92 S N 0.228 115.794 115.700 -0.224 0.000 2.499 92 S HA 0.496 4.978 4.470 0.019 0.000 0.279 92 S C -0.423 173.901 174.600 -0.459 0.000 1.219 92 S CA -0.696 57.390 58.200 -0.190 0.000 1.062 92 S CB 0.103 63.234 63.200 -0.115 0.000 0.978 92 S HN 0.577 nan 8.310 nan 0.000 0.489 93 H N 3.053 122.127 119.070 0.008 0.000 2.894 93 H HA 0.556 5.124 4.556 0.019 0.000 0.368 93 H C -0.784 174.551 175.328 0.011 0.000 1.181 93 H CA -0.667 55.356 56.048 -0.041 0.000 1.146 93 H CB 1.582 31.362 29.762 0.030 0.000 1.839 93 H HN 0.514 nan 8.280 nan 0.000 0.557 94 I N 2.436 123.053 120.570 0.077 0.000 2.533 94 I HA 0.293 4.474 4.170 0.019 0.000 0.290 94 I C -0.444 175.786 176.117 0.189 0.000 1.056 94 I CA -0.494 60.871 61.300 0.109 0.000 1.057 94 I CB 2.328 40.352 38.000 0.041 0.000 1.240 94 I HN 0.222 nan 8.210 nan 0.000 0.423 95 I N 5.483 126.220 120.570 0.280 0.000 2.441 95 I HA 0.369 4.551 4.170 0.019 0.000 0.295 95 I C -0.479 175.804 176.117 0.277 0.000 0.994 95 I CA -0.435 61.063 61.300 0.330 0.000 1.144 95 I CB 1.842 40.083 38.000 0.402 0.000 1.314 95 I HN 0.517 nan 8.210 nan 0.000 0.445 96 Q N 5.356 125.313 119.800 0.262 0.000 2.377 96 Q HA 0.633 4.985 4.340 0.019 0.000 0.271 96 Q C -0.879 175.277 176.000 0.260 0.000 1.077 96 Q CA -0.917 55.029 55.803 0.239 0.000 0.820 96 Q CB 3.197 32.056 28.738 0.201 0.000 1.347 96 Q HN 0.444 nan 8.270 nan 0.000 0.444 97 R N 2.558 123.188 120.500 0.217 0.000 2.574 97 R HA 0.586 4.938 4.340 0.019 0.000 0.288 97 R C -1.602 174.738 176.300 0.066 0.000 1.004 97 R CA -0.445 55.741 56.100 0.143 0.000 0.895 97 R CB 1.286 31.591 30.300 0.009 0.000 1.191 97 R HN 0.760 nan 8.270 nan 0.000 0.444 98 M N 3.310 122.945 119.600 0.058 0.000 2.395 98 M HA 0.523 5.015 4.480 0.019 0.000 0.307 98 M C -1.551 174.766 176.300 0.029 0.000 1.091 98 M CA -1.055 54.161 55.300 -0.141 0.000 0.919 98 M CB 2.046 34.463 32.600 -0.305 0.000 1.662 98 M HN 0.620 nan 8.290 nan 0.000 0.440 99 Y N -0.024 120.176 120.300 -0.168 0.000 2.625 99 Y HA 0.978 5.539 4.550 0.019 0.000 0.338 99 Y C -0.474 175.504 175.900 0.130 0.000 1.123 99 Y CA -0.178 57.946 58.100 0.040 0.000 1.046 99 Y CB 1.394 39.889 38.460 0.060 0.000 1.299 99 Y HN 1.202 nan 8.280 nan 0.000 0.464 100 G N -0.403 108.557 108.800 0.266 0.000 2.339 100 G HA2 0.418 4.389 3.960 0.019 0.000 0.275 100 G HA3 0.418 4.389 3.960 0.019 0.000 0.275 100 G C -1.604 173.480 174.900 0.306 0.000 1.323 100 G CA -0.447 44.779 45.100 0.211 0.000 0.927 100 G HN 1.717 nan 8.290 nan 0.000 0.486 101 c N -0.864 117.864 118.600 0.214 0.000 2.797 101 c HA 0.857 5.438 4.570 0.019 0.000 0.306 101 c C -1.219 172.978 174.090 0.180 0.000 1.207 101 c CA -1.297 55.141 56.329 0.181 0.000 1.507 101 c CB 1.585 44.127 42.510 0.053 0.000 2.028 101 c HN 0.728 nan 8.230 nan 0.000 0.475 102 D N 1.459 121.974 120.400 0.192 0.000 2.168 102 D HA 0.635 5.287 4.640 0.019 0.000 0.246 102 D C 0.032 176.376 176.300 0.072 0.000 1.050 102 D CA -0.033 54.053 54.000 0.143 0.000 0.857 102 D CB 2.067 42.973 40.800 0.178 0.000 1.169 102 D HN 0.880 nan 8.370 nan 0.000 0.453 103 V N -1.214 118.738 119.914 0.063 0.000 2.960 103 V HA 0.960 5.092 4.120 0.019 0.000 0.315 103 V C 0.500 176.612 176.094 0.031 0.000 1.087 103 V CA -0.841 61.481 62.300 0.037 0.000 0.982 103 V CB 1.612 33.454 31.823 0.033 0.000 1.039 103 V HN 0.479 nan 8.190 nan 0.000 0.437 104 G N 1.080 109.888 108.800 0.013 0.000 2.543 104 G HA2 0.564 4.535 3.960 0.019 0.000 0.290 104 G HA3 0.564 4.535 3.960 0.019 0.000 0.290 104 G C -1.785 173.125 174.900 0.017 0.000 1.310 104 G CA -1.179 43.921 45.100 0.000 0.000 1.025 104 G HN 0.637 nan 8.290 nan 0.000 0.502 105 P HA -0.086 nan 4.420 nan 0.000 0.217 105 P C 1.158 178.473 177.300 0.025 0.000 1.148 105 P CA 1.512 64.625 63.100 0.022 0.000 0.828 105 P CB 0.143 31.843 31.700 -0.000 0.000 0.783 106 D N -1.952 118.454 120.400 0.009 0.000 2.349 106 D HA 0.053 4.704 4.640 0.019 0.000 0.224 106 D C 1.419 177.717 176.300 -0.003 0.000 1.029 106 D CA 0.743 54.744 54.000 0.001 0.000 0.879 106 D CB -0.914 39.882 40.800 -0.006 0.000 0.906 106 D HN 0.242 nan 8.370 nan 0.000 0.528 107 G N 0.416 109.218 108.800 0.005 0.000 2.176 107 G HA2 -0.301 3.670 3.960 0.019 0.000 0.253 107 G HA3 -0.301 3.670 3.960 0.019 0.000 0.253 107 G C 0.218 175.108 174.900 -0.017 0.000 0.979 107 G CA -0.108 44.989 45.100 -0.007 0.000 0.641 107 G HN 0.441 nan 8.290 nan 0.000 0.530 108 R N -0.340 120.151 120.500 -0.014 0.000 2.410 108 R HA 0.491 4.842 4.340 0.019 0.000 0.288 108 R C 0.473 176.761 176.300 -0.020 0.000 1.051 108 R CA -0.897 55.190 56.100 -0.022 0.000 1.021 108 R CB 1.124 31.412 30.300 -0.021 0.000 1.032 108 R HN 0.248 nan 8.270 nan 0.000 0.481 109 L N 3.752 124.957 121.223 -0.029 0.000 2.660 109 L HA -0.104 4.247 4.340 0.019 0.000 0.272 109 L C 0.638 177.491 176.870 -0.028 0.000 1.194 109 L CA 0.873 55.695 54.840 -0.030 0.000 0.945 109 L CB 0.171 42.203 42.059 -0.045 0.000 1.212 109 L HN 0.694 nan 8.230 nan 0.000 0.490 110 L N 4.924 126.137 121.223 -0.016 0.000 2.145 110 L HA 0.175 4.527 4.340 0.019 0.000 0.201 110 L C 0.825 177.666 176.870 -0.049 0.000 1.075 110 L CA 0.635 55.463 54.840 -0.020 0.000 0.773 110 L CB -0.155 41.905 42.059 0.002 0.000 0.936 110 L HN 0.835 nan 8.230 nan 0.000 0.451 111 R N -1.387 119.077 120.500 -0.062 0.000 2.709 111 R HA 0.522 4.874 4.340 0.019 0.000 0.270 111 R C -1.011 175.168 176.300 -0.203 0.000 1.038 111 R CA -0.549 55.451 56.100 -0.166 0.000 0.872 111 R CB 0.601 30.748 30.300 -0.255 0.000 1.259 111 R HN -0.102 nan 8.270 nan 0.000 0.473 112 G N 0.713 109.351 108.800 -0.270 0.000 2.441 112 G HA2 0.677 4.649 3.960 0.019 0.000 0.334 112 G HA3 0.677 4.649 3.960 0.019 0.000 0.334 112 G C -1.649 173.027 174.900 -0.374 0.000 1.161 112 G CA -0.721 44.280 45.100 -0.164 0.000 0.935 112 G HN 0.375 nan 8.290 nan 0.000 0.488 113 Y N -0.577 119.781 120.300 0.097 0.000 2.512 113 Y HA 0.567 5.129 4.550 0.019 0.000 0.348 113 Y C -0.700 175.312 175.900 0.187 0.000 0.990 113 Y CA -1.037 57.129 58.100 0.109 0.000 1.033 113 Y CB 3.159 41.668 38.460 0.083 0.000 1.259 113 Y HN 0.453 nan 8.280 nan 0.000 0.461 114 D N 1.992 122.592 120.400 0.334 0.000 2.312 114 D HA 0.215 4.867 4.640 0.019 0.000 0.229 114 D C -1.621 174.890 176.300 0.352 0.000 1.337 114 D CA -0.426 53.773 54.000 0.333 0.000 0.964 114 D CB 0.755 41.715 40.800 0.266 0.000 1.456 114 D HN 0.679 nan 8.370 nan 0.000 0.547 115 Q N 1.632 121.623 119.800 0.317 0.000 2.353 115 Q HA 0.604 4.955 4.340 0.019 0.000 0.268 115 Q C -1.230 174.957 176.000 0.311 0.000 1.045 115 Q CA -0.949 55.043 55.803 0.314 0.000 0.811 115 Q CB 2.478 31.371 28.738 0.258 0.000 1.305 115 Q HN 0.184 nan 8.270 nan 0.000 0.447 116 D N 0.836 121.454 120.400 0.363 0.000 2.252 116 D HA 0.714 5.365 4.640 0.019 0.000 0.245 116 D C -1.243 175.279 176.300 0.371 0.000 1.009 116 D CA -0.313 53.917 54.000 0.383 0.000 0.870 116 D CB 1.811 42.897 40.800 0.476 0.000 1.251 116 D HN 0.586 nan 8.370 nan 0.000 0.460 117 A N 1.483 124.502 122.820 0.331 0.000 2.435 117 A HA 0.597 4.928 4.320 0.019 0.000 0.304 117 A C -1.857 175.917 177.584 0.317 0.000 1.064 117 A CA -0.663 51.560 52.037 0.311 0.000 0.727 117 A CB 1.073 20.207 19.000 0.224 0.000 1.284 117 A HN 0.496 nan 8.150 nan 0.000 0.415 118 Y N 1.333 121.717 120.300 0.140 0.000 2.331 118 Y HA 0.438 4.999 4.550 0.019 0.000 0.334 118 Y C -0.138 175.787 175.900 0.041 0.000 0.960 118 Y CA -0.901 57.226 58.100 0.046 0.000 1.130 118 Y CB 1.116 39.550 38.460 -0.045 0.000 1.164 118 Y HN 0.888 nan 8.280 nan 0.000 0.458 119 D N 4.517 124.688 120.400 -0.381 0.000 2.751 119 D HA -0.197 4.455 4.640 0.019 0.000 0.233 119 D C 1.223 177.450 176.300 -0.121 0.000 1.149 119 D CA 1.977 55.781 54.000 -0.328 0.000 0.682 119 D CB -1.144 39.346 40.800 -0.517 0.000 1.068 119 D HN 1.262 nan 8.370 nan 0.000 0.429 120 G N -0.887 107.900 108.800 -0.022 0.000 2.184 120 G HA2 -0.369 3.602 3.960 0.019 0.000 0.264 120 G HA3 -0.369 3.602 3.960 0.019 0.000 0.264 120 G C 0.309 175.241 174.900 0.053 0.000 0.975 120 G CA 0.805 45.920 45.100 0.025 0.000 0.642 120 G HN 0.485 nan 8.290 nan 0.000 0.536 121 K N 0.925 121.366 120.400 0.068 0.000 2.138 121 K HA 0.408 4.739 4.320 0.019 0.000 0.263 121 K C -0.577 176.132 176.600 0.182 0.000 0.965 121 K CA -1.014 55.335 56.287 0.103 0.000 0.868 121 K CB 0.995 33.546 32.500 0.086 0.000 1.083 121 K HN 0.061 nan 8.250 nan 0.000 0.443 122 D N 1.504 122.007 120.400 0.172 0.000 2.571 122 D HA -0.132 4.520 4.640 0.019 0.000 0.231 122 D C 0.100 176.573 176.300 0.288 0.000 1.133 122 D CA 0.783 54.909 54.000 0.210 0.000 0.862 122 D CB 0.294 41.187 40.800 0.155 0.000 1.179 122 D HN 0.478 nan 8.370 nan 0.000 0.474 123 Y N 2.578 122.987 120.300 0.181 0.000 2.624 123 Y HA 0.408 4.970 4.550 0.019 0.000 0.260 123 Y C 0.152 176.124 175.900 0.120 0.000 1.090 123 Y CA 0.057 58.263 58.100 0.177 0.000 1.347 123 Y CB 0.568 39.151 38.460 0.205 0.000 1.349 123 Y HN 0.426 nan 8.280 nan 0.000 0.502 124 I N 0.746 121.392 120.570 0.127 0.000 2.802 124 I HA 0.667 4.849 4.170 0.019 0.000 0.298 124 I C -1.839 174.467 176.117 0.314 0.000 1.176 124 I CA -1.069 60.272 61.300 0.068 0.000 1.025 124 I CB 2.109 40.003 38.000 -0.177 0.000 1.243 124 I HN 0.205 nan 8.210 nan 0.000 0.424 125 A N 6.241 129.293 122.820 0.386 0.000 2.455 125 A HA 0.600 4.932 4.320 0.019 0.000 0.300 125 A C -1.614 176.249 177.584 0.465 0.000 1.040 125 A CA -0.515 51.769 52.037 0.411 0.000 0.697 125 A CB 1.595 20.753 19.000 0.263 0.000 1.265 125 A HN 0.643 nan 8.150 nan 0.000 0.407 126 L N 2.269 123.698 121.223 0.343 0.000 2.455 126 L HA 0.233 4.584 4.340 0.019 0.000 0.272 126 L C 0.167 176.979 176.870 -0.097 0.000 1.174 126 L CA 0.140 54.886 54.840 -0.156 0.000 0.869 126 L CB -0.018 41.851 42.059 -0.318 0.000 1.130 126 L HN 0.718 nan 8.230 nan 0.000 0.474 127 N N 3.107 121.703 118.700 -0.174 0.000 2.399 127 N HA -0.027 4.724 4.740 0.019 0.000 0.250 127 N C 0.776 176.201 175.510 -0.142 0.000 1.272 127 N CA -0.045 52.941 53.050 -0.107 0.000 0.928 127 N CB 0.413 38.844 38.487 -0.093 0.000 1.158 127 N HN 0.720 nan 8.380 nan 0.000 0.463 128 E N 0.211 120.341 120.200 -0.117 0.000 2.160 128 E HA -0.229 4.133 4.350 0.019 0.000 0.195 128 E C 0.345 176.862 176.600 -0.139 0.000 0.991 128 E CA 1.232 57.544 56.400 -0.147 0.000 0.810 128 E CB 0.049 29.677 29.700 -0.121 0.000 0.742 128 E HN 0.586 nan 8.360 nan 0.000 0.466 129 D N 0.335 120.662 120.400 -0.121 0.000 2.351 129 D HA -0.209 4.443 4.640 0.019 0.000 0.216 129 D C 1.115 177.334 176.300 -0.135 0.000 0.968 129 D CA 0.627 54.560 54.000 -0.112 0.000 0.899 129 D CB -0.433 40.311 40.800 -0.094 0.000 0.907 129 D HN 0.403 nan 8.370 nan 0.000 0.514 130 L N -0.981 120.136 121.223 -0.178 0.000 4.179 130 L HA -0.256 4.095 4.340 0.019 0.000 0.418 130 L C 0.491 177.222 176.870 -0.232 0.000 1.168 130 L CA 0.677 55.393 54.840 -0.205 0.000 0.972 130 L CB -2.350 39.627 42.059 -0.136 0.000 2.005 130 L HN 0.116 nan 8.230 nan 0.000 0.935 131 S N -2.476 113.072 115.700 -0.253 0.000 2.651 131 S HA 0.193 4.675 4.470 0.019 0.000 0.259 131 S C 0.463 174.913 174.600 -0.250 0.000 1.073 131 S CA 0.346 58.425 58.200 -0.202 0.000 1.090 131 S CB 1.163 64.296 63.200 -0.112 0.000 1.042 131 S HN 0.621 nan 8.310 nan 0.000 0.581 132 S N -0.112 115.382 115.700 -0.343 0.000 2.697 132 S HA 0.818 5.300 4.470 0.019 0.000 0.289 132 S C -1.975 172.358 174.600 -0.445 0.000 1.149 132 S CA -0.945 57.089 58.200 -0.277 0.000 0.850 132 S CB 1.141 64.295 63.200 -0.076 0.000 1.151 132 S HN 0.356 nan 8.310 nan 0.000 0.491 133 W N -0.025 121.308 121.300 0.056 0.000 2.781 133 W HA 0.625 5.296 4.660 0.019 0.000 0.345 133 W C -0.674 175.862 176.519 0.028 0.000 1.085 133 W CA -0.608 56.776 57.345 0.065 0.000 1.198 133 W CB 2.012 31.525 29.460 0.088 0.000 1.423 133 W HN 0.586 nan 8.180 nan 0.000 0.532 134 T N 2.339 117.061 114.554 0.281 0.000 2.772 134 T HA 0.628 4.989 4.350 0.019 0.000 0.288 134 T C -0.287 174.480 174.700 0.111 0.000 0.994 134 T CA -0.441 61.752 62.100 0.154 0.000 0.951 134 T CB 0.722 69.658 68.868 0.114 0.000 0.933 134 T HN 0.494 nan 8.240 nan 0.000 0.447 135 A N 2.207 125.040 122.820 0.022 0.000 2.290 135 A HA 0.738 5.070 4.320 0.019 0.000 0.310 135 A C 1.328 178.870 177.584 -0.070 0.000 1.202 135 A CA -0.602 51.371 52.037 -0.106 0.000 0.837 135 A CB 0.500 19.395 19.000 -0.176 0.000 1.139 135 A HN 0.952 nan 8.150 nan 0.000 0.509 136 A N 2.127 124.899 122.820 -0.079 0.000 2.067 136 A HA 0.325 4.656 4.320 0.019 0.000 0.217 136 A C 0.594 178.187 177.584 0.014 0.000 1.156 136 A CA 1.671 53.712 52.037 0.006 0.000 0.683 136 A CB -0.380 18.661 19.000 0.068 0.000 0.808 136 A HN 0.963 nan 8.150 nan 0.000 0.455 137 D N -5.030 115.353 120.400 -0.028 0.000 2.768 137 D HA 0.225 4.876 4.640 0.019 0.000 0.327 137 D C 0.579 176.831 176.300 -0.079 0.000 1.302 137 D CA 0.253 54.254 54.000 0.002 0.000 0.897 137 D CB -0.195 40.678 40.800 0.122 0.000 1.420 137 D HN -0.041 nan 8.370 nan 0.000 0.494 138 T N -3.145 111.365 114.554 -0.073 0.000 2.915 138 T HA 0.065 4.426 4.350 0.019 0.000 0.269 138 T C 1.832 176.384 174.700 -0.246 0.000 1.071 138 T CA 1.260 63.275 62.100 -0.140 0.000 1.132 138 T CB -0.567 68.236 68.868 -0.109 0.000 0.878 138 T HN 0.572 nan 8.240 nan 0.000 0.479 139 A N 2.050 124.713 122.820 -0.261 0.000 1.855 139 A HA 0.389 4.721 4.320 0.019 0.000 0.215 139 A C 2.827 180.211 177.584 -0.334 0.000 1.191 139 A CA 1.664 53.464 52.037 -0.395 0.000 0.613 139 A CB -1.429 17.185 19.000 -0.644 0.000 0.829 139 A HN 0.721 nan 8.150 nan 0.000 0.442 140 A N -0.824 121.754 122.820 -0.404 0.000 2.019 140 A HA -0.179 4.152 4.320 0.019 0.000 0.219 140 A C 2.035 179.312 177.584 -0.512 0.000 1.164 140 A CA 1.566 53.130 52.037 -0.788 0.000 0.644 140 A CB -0.539 17.820 19.000 -1.069 0.000 0.805 140 A HN 0.670 nan 8.150 nan 0.000 0.449 141 Q N -0.574 119.015 119.800 -0.352 0.000 2.226 141 Q HA -0.131 4.220 4.340 0.019 0.000 0.204 141 Q C 1.781 177.600 176.000 -0.303 0.000 0.975 141 Q CA 1.089 56.727 55.803 -0.275 0.000 0.866 141 Q CB -0.223 28.397 28.738 -0.196 0.000 0.915 141 Q HN 0.624 nan 8.270 nan 0.000 0.440 142 I N 0.175 120.520 120.570 -0.375 0.000 2.202 142 I HA -0.203 3.979 4.170 0.019 0.000 0.242 142 I C 2.115 178.028 176.117 -0.340 0.000 1.091 142 I CA 1.449 62.518 61.300 -0.386 0.000 1.368 142 I CB -1.513 36.094 38.000 -0.655 0.000 1.058 142 I HN 0.169 nan 8.210 nan 0.000 0.410 143 T N 0.657 114.981 114.554 -0.383 0.000 2.720 143 T HA -0.265 4.097 4.350 0.019 0.000 0.268 143 T C 1.869 176.066 174.700 -0.837 0.000 1.037 143 T CA 1.707 63.420 62.100 -0.644 0.000 1.144 143 T CB -0.275 68.145 68.868 -0.746 0.000 0.864 143 T HN 0.393 nan 8.240 nan 0.000 0.444 144 Q N 0.835 120.252 119.800 -0.638 0.000 2.045 144 Q HA -0.193 4.159 4.340 0.019 0.000 0.206 144 Q C 2.467 178.312 176.000 -0.259 0.000 0.991 144 Q CA 1.542 57.056 55.803 -0.483 0.000 0.851 144 Q CB -0.074 28.505 28.738 -0.265 0.000 0.911 144 Q HN 0.452 nan 8.270 nan 0.000 0.418 145 R N 0.074 120.454 120.500 -0.199 0.000 2.083 145 R HA -0.136 4.215 4.340 0.019 0.000 0.237 145 R C 2.462 178.726 176.300 -0.060 0.000 1.137 145 R CA 1.862 57.902 56.100 -0.100 0.000 0.951 145 R CB -0.131 30.104 30.300 -0.110 0.000 0.851 145 R HN 0.232 nan 8.270 nan 0.000 0.434 146 K N -0.734 119.603 120.400 -0.106 0.000 2.057 146 K HA -0.160 4.172 4.320 0.019 0.000 0.207 146 K C 1.823 178.525 176.600 0.169 0.000 1.049 146 K CA 1.180 57.467 56.287 0.001 0.000 0.931 146 K CB -0.054 32.429 32.500 -0.028 0.000 0.714 146 K HN 0.245 nan 8.250 nan 0.000 0.440 147 W N 1.764 122.952 121.300 -0.187 0.000 2.476 147 W HA 0.006 4.678 4.660 0.020 0.000 0.281 147 W C 1.770 178.284 176.519 -0.009 0.000 1.230 147 W CA 0.247 57.476 57.345 -0.193 0.000 1.287 147 W CB -0.607 28.515 29.460 -0.564 0.000 1.108 147 W HN 0.184 nan 8.180 nan 0.000 0.567 148 E N 0.160 120.496 120.200 0.226 0.000 2.077 148 E HA -0.168 4.194 4.350 0.019 0.000 0.193 148 E C 2.340 179.029 176.600 0.148 0.000 0.989 148 E CA 1.659 58.195 56.400 0.226 0.000 0.800 148 E CB -0.403 29.398 29.700 0.168 0.000 0.746 148 E HN 0.106 nan 8.360 nan 0.000 0.452 149 A N 1.173 124.056 122.820 0.105 0.000 1.902 149 A HA -0.056 4.276 4.320 0.019 0.000 0.217 149 A C 2.203 179.832 177.584 0.074 0.000 1.181 149 A CA 1.603 53.683 52.037 0.072 0.000 0.623 149 A CB -0.356 18.673 19.000 0.048 0.000 0.818 149 A HN 0.266 nan 8.150 nan 0.000 0.443 150 A N -1.386 121.490 122.820 0.093 0.000 2.337 150 A HA 0.354 4.686 4.320 0.019 0.000 0.227 150 A C 0.878 178.499 177.584 0.061 0.000 1.259 150 A CA 0.027 52.102 52.037 0.062 0.000 0.870 150 A CB -0.397 18.633 19.000 0.050 0.000 0.927 150 A HN 0.447 nan 8.150 nan 0.000 0.497 151 R N -1.206 119.356 120.500 0.103 0.000 3.225 151 R HA -0.162 4.190 4.340 0.019 0.000 0.245 151 R C 0.571 176.935 176.300 0.107 0.000 0.928 151 R CA 0.474 56.642 56.100 0.113 0.000 0.632 151 R CB -2.193 28.147 30.300 0.068 0.000 1.038 151 R HN 0.341 nan 8.270 nan 0.000 0.461 152 V N -0.338 119.672 119.914 0.159 0.000 2.548 152 V HA -0.235 3.896 4.120 0.019 0.000 0.249 152 V C 2.563 178.795 176.094 0.230 0.000 1.055 152 V CA 2.179 64.535 62.300 0.093 0.000 1.065 152 V CB -0.275 31.443 31.823 -0.176 0.000 0.681 152 V HN 0.708 nan 8.190 nan 0.000 0.462 153 A N 0.013 123.054 122.820 0.368 0.000 1.933 153 A HA -0.239 4.093 4.320 0.019 0.000 0.218 153 A C 2.105 179.677 177.584 -0.019 0.000 1.175 153 A CA 1.915 53.966 52.037 0.023 0.000 0.628 153 A CB -0.427 18.439 19.000 -0.224 0.000 0.814 153 A HN 0.548 nan 8.150 nan 0.000 0.444 154 E N -0.191 120.026 120.200 0.027 0.000 2.153 154 E HA -0.182 4.180 4.350 0.019 0.000 0.194 154 E C 2.230 178.837 176.600 0.012 0.000 0.988 154 E CA 1.531 57.937 56.400 0.009 0.000 0.811 154 E CB -0.176 29.537 29.700 0.020 0.000 0.746 154 E HN 0.774 nan 8.360 nan 0.000 0.466 155 Q N -0.229 119.582 119.800 0.017 0.000 2.062 155 Q HA -0.013 4.338 4.340 0.019 0.000 0.196 155 Q C 2.242 178.265 176.000 0.039 0.000 0.967 155 Q CA 0.748 56.559 55.803 0.013 0.000 0.832 155 Q CB -0.023 28.703 28.738 -0.021 0.000 0.899 155 Q HN 0.269 nan 8.270 nan 0.000 0.442 156 L N 0.488 121.728 121.223 0.028 0.000 2.012 156 L HA -0.244 4.107 4.340 0.019 0.000 0.210 156 L C 2.711 179.641 176.870 0.101 0.000 1.073 156 L CA 1.457 56.338 54.840 0.070 0.000 0.748 156 L CB -0.547 41.527 42.059 0.025 0.000 0.891 156 L HN 0.260 nan 8.230 nan 0.000 0.431 157 R N 0.251 120.762 120.500 0.019 0.000 2.096 157 R HA -0.226 4.126 4.340 0.019 0.000 0.240 157 R C 2.328 178.641 176.300 0.023 0.000 1.139 157 R CA 1.723 57.823 56.100 -0.001 0.000 0.952 157 R CB -0.285 29.992 30.300 -0.039 0.000 0.854 157 R HN 0.366 nan 8.270 nan 0.000 0.436 158 A N 0.224 123.067 122.820 0.039 0.000 1.883 158 A HA -0.254 4.078 4.320 0.019 0.000 0.217 158 A C 2.050 179.678 177.584 0.074 0.000 1.186 158 A CA 1.617 53.679 52.037 0.043 0.000 0.624 158 A CB -1.018 18.008 19.000 0.044 0.000 0.822 158 A HN 0.666 nan 8.150 nan 0.000 0.444 159 Y N 0.494 120.802 120.300 0.013 0.000 2.114 159 Y HA -0.171 4.389 4.550 0.018 0.000 0.284 159 Y C 1.943 177.880 175.900 0.061 0.000 1.143 159 Y CA 1.993 60.119 58.100 0.043 0.000 1.135 159 Y CB -0.447 38.051 38.460 0.063 0.000 0.980 159 Y HN 0.200 nan 8.280 nan 0.000 0.499 160 L N 0.087 121.275 121.223 -0.059 0.000 2.083 160 L HA -0.180 4.172 4.340 0.019 0.000 0.209 160 L C 2.199 178.973 176.870 -0.159 0.000 1.083 160 L CA 1.773 56.524 54.840 -0.149 0.000 0.752 160 L CB -0.467 41.616 42.059 0.040 0.000 0.899 160 L HN 0.300 nan 8.230 nan 0.000 0.433 161 E N -0.638 119.501 120.200 -0.101 0.000 2.385 161 E HA -0.001 4.360 4.350 0.019 0.000 0.194 161 E C 1.677 178.221 176.600 -0.095 0.000 1.013 161 E CA 0.532 56.882 56.400 -0.084 0.000 0.866 161 E CB 0.216 29.884 29.700 -0.054 0.000 0.832 161 E HN 0.536 nan 8.360 nan 0.000 0.500 162 G N 1.087 109.818 108.800 -0.115 0.000 2.601 162 G HA2 -0.020 3.952 3.960 0.019 0.000 0.214 162 G HA3 -0.020 3.952 3.960 0.019 0.000 0.214 162 G C 1.083 175.897 174.900 -0.144 0.000 2.067 162 G CA -0.304 44.738 45.100 -0.096 0.000 0.774 162 G HN 0.081 nan 8.290 nan 0.000 0.729 163 L N 0.829 121.970 121.223 -0.138 0.000 2.079 163 L HA -0.057 4.295 4.340 0.019 0.000 0.210 163 L C 2.730 179.459 176.870 -0.235 0.000 1.081 163 L CA 1.892 56.668 54.840 -0.106 0.000 0.752 163 L CB -0.806 41.304 42.059 0.086 0.000 0.896 163 L HN 0.389 nan 8.230 nan 0.000 0.433 164 c N -1.240 116.995 118.600 -0.608 0.000 2.413 164 c HA -0.167 4.415 4.570 0.019 0.000 0.277 164 c C 2.918 176.873 174.090 -0.225 0.000 1.228 164 c CA 1.616 57.636 56.329 -0.514 0.000 1.731 164 c CB -0.991 41.088 42.510 -0.719 0.000 2.042 164 c HN 0.600 nan 8.230 nan 0.000 0.468 165 V N -0.331 119.461 119.914 -0.203 0.000 2.427 165 V HA -0.127 4.005 4.120 0.019 0.000 0.248 165 V C 2.138 178.146 176.094 -0.143 0.000 1.051 165 V CA 2.397 64.617 62.300 -0.134 0.000 1.048 165 V CB -1.176 30.587 31.823 -0.099 0.000 0.666 165 V HN 0.629 nan 8.190 nan 0.000 0.456 166 E N 2.058 122.172 120.200 -0.144 0.000 2.031 166 E HA -0.175 4.186 4.350 0.019 0.000 0.193 166 E C 2.503 178.980 176.600 -0.205 0.000 0.994 166 E CA 2.064 58.383 56.400 -0.135 0.000 0.800 166 E CB -0.348 29.296 29.700 -0.094 0.000 0.752 166 E HN 0.869 nan 8.360 nan 0.000 0.447 167 S N 1.170 116.717 115.700 -0.255 0.000 2.355 167 S HA -0.161 4.320 4.470 0.019 0.000 0.222 167 S C 2.112 176.194 174.600 -0.864 0.000 1.031 167 S CA 0.823 58.706 58.200 -0.528 0.000 0.993 167 S CB -0.477 62.498 63.200 -0.375 0.000 0.859 167 S HN 0.170 nan 8.310 nan 0.000 0.453 168 L N 2.228 123.159 121.223 -0.486 0.000 2.013 168 L HA -0.073 4.278 4.340 0.019 0.000 0.212 168 L C 2.675 179.380 176.870 -0.274 0.000 1.073 168 L CA 1.808 56.460 54.840 -0.312 0.000 0.753 168 L CB -0.776 41.215 42.059 -0.113 0.000 0.890 168 L HN 0.249 nan 8.230 nan 0.000 0.432 169 R N -0.951 119.415 120.500 -0.222 0.000 2.096 169 R HA -0.185 4.167 4.340 0.019 0.000 0.235 169 R C 2.443 178.633 176.300 -0.182 0.000 1.127 169 R CA 1.593 57.590 56.100 -0.172 0.000 0.968 169 R CB -0.443 29.785 30.300 -0.122 0.000 0.861 169 R HN 0.432 nan 8.270 nan 0.000 0.440 170 R N 0.122 120.490 120.500 -0.220 0.000 2.075 170 R HA -0.152 4.200 4.340 0.019 0.000 0.232 170 R C 1.753 178.006 176.300 -0.077 0.000 1.126 170 R CA 1.384 57.394 56.100 -0.149 0.000 0.963 170 R CB -0.172 30.044 30.300 -0.139 0.000 0.858 170 R HN 0.161 nan 8.270 nan 0.000 0.435 171 Y N 1.005 121.191 120.300 -0.190 0.000 2.181 171 Y HA -0.170 4.391 4.550 0.018 0.000 0.288 171 Y C 2.146 177.679 175.900 -0.612 0.000 1.146 171 Y CA 0.768 58.646 58.100 -0.369 0.000 1.164 171 Y CB -0.730 37.459 38.460 -0.452 0.000 0.982 171 Y HN 0.067 nan 8.280 nan 0.000 0.515 172 L N -0.463 120.559 121.223 -0.335 0.000 2.093 172 L HA -0.190 4.161 4.340 0.019 0.000 0.208 172 L C 2.485 179.170 176.870 -0.308 0.000 1.085 172 L CA 1.621 56.212 54.840 -0.414 0.000 0.755 172 L CB -0.389 41.436 42.059 -0.390 0.000 0.904 172 L HN 0.121 nan 8.230 nan 0.000 0.435 173 E N 0.698 120.776 120.200 -0.202 0.000 2.028 173 E HA -0.192 4.169 4.350 0.019 0.000 0.191 173 E C 1.921 178.452 176.600 -0.115 0.000 0.988 173 E CA 1.447 57.768 56.400 -0.130 0.000 0.799 173 E CB -0.075 29.575 29.700 -0.083 0.000 0.755 173 E HN 0.279 nan 8.360 nan 0.000 0.447 174 N N -0.133 118.514 118.700 -0.089 0.000 2.149 174 N HA -0.098 4.654 4.740 0.019 0.000 0.188 174 N C 1.241 176.713 175.510 -0.063 0.000 1.019 174 N CA 1.541 54.583 53.050 -0.014 0.000 0.857 174 N CB -0.526 38.030 38.487 0.114 0.000 0.997 174 N HN 0.285 nan 8.380 nan 0.000 0.426 175 G N 0.658 109.235 108.800 -0.371 0.000 3.820 175 G HA2 0.037 4.009 3.960 0.019 0.000 0.293 175 G HA3 0.037 4.009 3.960 0.019 0.000 0.293 175 G C 1.110 175.790 174.900 -0.366 0.000 1.152 175 G CA -0.288 44.474 45.100 -0.564 0.000 0.921 175 G HN 0.384 nan 8.290 nan 0.000 0.544 176 K N 0.262 120.531 120.400 -0.218 0.000 2.147 176 K HA -0.073 4.259 4.320 0.019 0.000 0.205 176 K C 1.479 178.027 176.600 -0.087 0.000 1.049 176 K CA 1.267 57.463 56.287 -0.152 0.000 0.936 176 K CB -0.059 32.381 32.500 -0.101 0.000 0.722 176 K HN 0.325 nan 8.250 nan 0.000 0.446 177 E N 0.598 120.764 120.200 -0.057 0.000 2.268 177 E HA -0.116 4.246 4.350 0.019 0.000 0.195 177 E C 1.540 178.129 176.600 -0.019 0.000 0.995 177 E CA 1.699 58.088 56.400 -0.019 0.000 0.836 177 E CB 0.105 29.807 29.700 0.005 0.000 0.763 177 E HN 0.725 nan 8.360 nan 0.000 0.491 178 T N -2.118 112.407 114.554 -0.048 0.000 3.138 178 T HA 0.117 4.479 4.350 0.019 0.000 0.245 178 T C 1.963 176.612 174.700 -0.085 0.000 0.982 178 T CA -0.347 61.716 62.100 -0.062 0.000 1.134 178 T CB -0.443 68.414 68.868 -0.017 0.000 1.032 178 T HN -0.028 nan 8.240 nan 0.000 0.442 179 L N 0.946 122.091 121.223 -0.132 0.000 2.131 179 L HA 0.036 4.388 4.340 0.019 0.000 0.210 179 L C 2.371 179.269 176.870 0.047 0.000 1.092 179 L CA 1.335 56.126 54.840 -0.082 0.000 0.759 179 L CB -0.595 41.252 42.059 -0.354 0.000 0.903 179 L HN 0.359 nan 8.230 nan 0.000 0.435 180 Q N -0.293 119.499 119.800 -0.012 0.000 2.201 180 Q HA 0.145 4.496 4.340 0.019 0.000 0.217 180 Q C 0.187 176.254 176.000 0.112 0.000 0.860 180 Q CA -0.107 55.743 55.803 0.079 0.000 0.984 180 Q CB 0.623 29.356 28.738 -0.009 0.000 1.095 180 Q HN 0.251 nan 8.270 nan 0.000 0.477 181 R N 0.859 121.432 120.500 0.123 0.000 2.393 181 R HA 0.584 4.936 4.340 0.019 0.000 0.315 181 R C -1.364 175.081 176.300 0.241 0.000 0.952 181 R CA -0.223 55.957 56.100 0.134 0.000 0.842 181 R CB 1.193 31.539 30.300 0.076 0.000 1.163 181 R HN 0.048 nan 8.270 nan 0.000 0.450 182 A N 4.071 127.039 122.820 0.247 0.000 2.290 182 A HA 0.329 4.661 4.320 0.019 0.000 0.310 182 A C -0.997 176.780 177.584 0.322 0.000 1.202 182 A CA -0.710 51.534 52.037 0.345 0.000 0.837 182 A CB 0.786 19.936 19.000 0.250 0.000 1.139 182 A HN 0.733 nan 8.150 nan 0.000 0.509 183 D N 4.464 125.106 120.400 0.403 0.000 2.329 183 D HA 0.400 5.052 4.640 0.019 0.000 0.232 183 D C -2.480 173.966 176.300 0.243 0.000 1.088 183 D CA -0.986 53.183 54.000 0.282 0.000 0.835 183 D CB 1.711 42.662 40.800 0.252 0.000 1.078 183 D HN 0.313 nan 8.370 nan 0.000 0.495 184 P HA 0.219 nan 4.420 nan 0.000 0.274 184 P C -2.659 174.647 177.300 0.011 0.000 1.237 184 P CA -1.465 61.673 63.100 0.063 0.000 0.793 184 P CB 0.121 31.884 31.700 0.105 0.000 0.977 185 P HA 0.202 nan 4.420 nan 0.000 0.275 185 P C -0.575 176.790 177.300 0.110 0.000 1.227 185 P CA -0.096 63.053 63.100 0.082 0.000 0.781 185 P CB 0.555 32.201 31.700 -0.091 0.000 0.906 186 K N 1.510 122.013 120.400 0.171 0.000 2.297 186 K HA 0.383 4.715 4.320 0.019 0.000 0.286 186 K C 0.502 177.235 176.600 0.220 0.000 1.053 186 K CA -0.152 56.228 56.287 0.155 0.000 0.940 186 K CB 0.257 32.837 32.500 0.134 0.000 1.019 186 K HN 0.488 nan 8.250 nan 0.000 0.475 187 T N 0.542 115.214 114.554 0.197 0.000 2.861 187 T HA 0.446 4.807 4.350 0.019 0.000 0.287 187 T C -0.720 174.165 174.700 0.307 0.000 1.003 187 T CA -0.992 61.250 62.100 0.237 0.000 0.977 187 T CB 1.200 70.137 68.868 0.116 0.000 0.996 187 T HN 0.777 nan 8.240 nan 0.000 0.448 188 H N 0.074 119.269 119.070 0.209 0.000 3.016 188 H HA 0.674 5.241 4.556 0.019 0.000 0.362 188 H C -1.992 173.531 175.328 0.325 0.000 1.233 188 H CA -1.116 55.054 56.048 0.204 0.000 1.124 188 H CB 1.184 31.028 29.762 0.137 0.000 1.850 188 H HN 0.539 nan 8.280 nan 0.000 0.549 189 V N 2.332 122.422 119.914 0.294 0.000 2.417 189 V HA 0.374 4.505 4.120 0.019 0.000 0.291 189 V C 0.568 176.928 176.094 0.444 0.000 1.024 189 V CA -0.280 62.234 62.300 0.358 0.000 0.861 189 V CB 1.354 33.462 31.823 0.475 0.000 0.985 189 V HN 1.025 nan 8.190 nan 0.000 0.436 190 T N 0.763 115.483 114.554 0.276 0.000 2.952 190 T HA 0.539 4.900 4.350 0.019 0.000 0.286 190 T C -0.643 173.828 174.700 -0.382 0.000 1.024 190 T CA -0.625 61.513 62.100 0.063 0.000 1.029 190 T CB 1.815 70.696 68.868 0.023 0.000 1.094 190 T HN 0.729 nan 8.240 nan 0.000 0.515 191 H N 0.826 119.335 119.070 -0.935 0.000 2.744 191 H HA 0.344 4.912 4.556 0.019 0.000 0.339 191 H C -1.493 173.295 175.328 -0.900 0.000 1.004 191 H CA -0.501 54.856 56.048 -1.152 0.000 1.257 191 H CB 1.026 29.527 29.762 -2.102 0.000 1.552 191 H HN 0.927 nan 8.280 nan 0.000 0.522 192 H N 5.346 124.071 119.070 -0.574 0.000 3.078 192 H HA 0.252 4.819 4.556 0.019 0.000 0.319 192 H C -2.576 172.500 175.328 -0.419 0.000 0.995 192 H CA -1.909 53.928 56.048 -0.353 0.000 1.417 192 H CB 1.669 31.288 29.762 -0.238 0.000 1.598 192 H HN 0.452 nan 8.280 nan 0.000 0.515 193 P HA -0.046 nan 4.420 nan 0.000 0.266 193 P C 0.479 177.704 177.300 -0.125 0.000 1.215 193 P CA 0.008 62.999 63.100 -0.183 0.000 0.763 193 P CB 0.786 32.437 31.700 -0.081 0.000 0.806 194 I N 1.221 121.707 120.570 -0.140 0.000 2.406 194 I HA -0.037 4.145 4.170 0.019 0.000 0.249 194 I C 1.259 177.321 176.117 -0.091 0.000 1.122 194 I CA 1.512 62.747 61.300 -0.109 0.000 1.431 194 I CB -0.955 36.977 38.000 -0.113 0.000 1.087 194 I HN 0.411 nan 8.210 nan 0.000 0.424 195 S N -1.563 114.076 115.700 -0.101 0.000 2.703 195 S HA 0.282 4.763 4.470 0.019 0.000 0.273 195 S C 0.244 174.755 174.600 -0.148 0.000 1.178 195 S CA -0.670 57.468 58.200 -0.104 0.000 0.838 195 S CB 1.420 64.571 63.200 -0.082 0.000 1.178 195 S HN -0.050 nan 8.310 nan 0.000 0.494 196 D N 0.668 120.930 120.400 -0.230 0.000 2.133 196 D HA -0.088 4.564 4.640 0.019 0.000 0.195 196 D C 0.851 176.847 176.300 -0.507 0.000 0.997 196 D CA 1.850 55.579 54.000 -0.452 0.000 0.840 196 D CB -0.223 40.141 40.800 -0.726 0.000 0.947 196 D HN 0.651 nan 8.370 nan 0.000 0.452 197 H N -0.776 118.276 119.070 -0.030 0.000 2.785 197 H HA 0.378 4.946 4.556 0.019 0.000 0.268 197 H C -0.129 175.168 175.328 -0.052 0.000 1.153 197 H CA -0.076 55.954 56.048 -0.030 0.000 1.111 197 H CB 0.874 30.625 29.762 -0.018 0.000 1.633 197 H HN 0.175 nan 8.280 nan 0.000 0.576 198 E N 1.466 121.658 120.200 -0.013 0.000 2.272 198 E HA 0.452 4.813 4.350 0.019 0.000 0.269 198 E C -0.683 175.823 176.600 -0.156 0.000 0.877 198 E CA -0.947 55.405 56.400 -0.079 0.000 0.755 198 E CB 3.531 33.185 29.700 -0.077 0.000 1.192 198 E HN 0.038 nan 8.360 nan 0.000 0.422 199 V N -0.655 119.114 119.914 -0.243 0.000 2.876 199 V HA 0.612 4.743 4.120 0.019 0.000 0.312 199 V C -0.293 175.540 176.094 -0.436 0.000 1.085 199 V CA -0.678 61.386 62.300 -0.394 0.000 0.945 199 V CB 1.911 33.354 31.823 -0.633 0.000 1.017 199 V HN 0.562 nan 8.190 nan 0.000 0.428 200 T N 5.596 119.895 114.554 -0.424 0.000 2.771 200 T HA 0.588 4.949 4.350 0.019 0.000 0.291 200 T C -0.170 174.229 174.700 -0.500 0.000 0.954 200 T CA -0.111 61.760 62.100 -0.381 0.000 1.045 200 T CB 0.534 69.282 68.868 -0.200 0.000 0.917 200 T HN 0.611 nan 8.240 nan 0.000 0.484 201 L N 4.104 125.009 121.223 -0.529 0.000 2.265 201 L HA 0.540 4.891 4.340 0.019 0.000 0.289 201 L C 0.488 177.232 176.870 -0.211 0.000 1.033 201 L CA -0.680 53.894 54.840 -0.443 0.000 0.814 201 L CB 1.082 42.738 42.059 -0.671 0.000 1.203 201 L HN 0.424 nan 8.230 nan 0.000 0.423 202 R N 2.950 123.433 120.500 -0.028 0.000 2.343 202 R HA 0.386 4.737 4.340 0.019 0.000 0.320 202 R C -1.091 175.331 176.300 0.204 0.000 0.956 202 R CA -0.432 55.682 56.100 0.023 0.000 0.836 202 R CB 1.518 31.665 30.300 -0.256 0.000 1.151 202 R HN 0.696 nan 8.270 nan 0.000 0.450 203 c N 6.637 125.437 118.600 0.333 0.000 2.285 203 c HA 0.509 5.091 4.570 0.019 0.000 0.335 203 c C -0.923 173.181 174.090 0.022 0.000 1.267 203 c CA -0.602 55.818 56.329 0.151 0.000 1.762 203 c CB -0.659 41.762 42.510 -0.149 0.000 2.365 203 c HN 0.889 nan 8.230 nan 0.000 0.527 204 W N 4.319 125.608 121.300 -0.019 0.000 2.520 204 W HA 0.621 5.292 4.660 0.019 0.000 0.323 204 W C -0.089 176.502 176.519 0.119 0.000 1.062 204 W CA -0.368 57.010 57.345 0.055 0.000 1.215 204 W CB 1.606 30.952 29.460 -0.189 0.000 1.340 204 W HN 0.909 nan 8.180 nan 0.000 0.516 205 A N 4.654 127.758 122.820 0.473 0.000 2.335 205 A HA 0.880 5.211 4.320 0.019 0.000 0.304 205 A C -1.429 176.543 177.584 0.646 0.000 1.118 205 A CA -0.547 51.740 52.037 0.416 0.000 0.757 205 A CB 0.604 19.688 19.000 0.141 0.000 1.188 205 A HN 0.675 nan 8.150 nan 0.000 0.460 206 L N 1.162 122.704 121.223 0.532 0.000 2.333 206 L HA 0.775 5.126 4.340 0.019 0.000 0.263 206 L C 1.189 178.239 176.870 0.301 0.000 1.014 206 L CA -0.266 54.811 54.840 0.394 0.000 0.820 206 L CB 2.090 44.321 42.059 0.285 0.000 1.352 206 L HN 1.269 nan 8.230 nan 0.000 0.421 207 G N 1.175 110.040 108.800 0.109 0.000 2.153 207 G HA2 -0.292 3.680 3.960 0.019 0.000 0.252 207 G HA3 -0.292 3.680 3.960 0.019 0.000 0.252 207 G C -0.253 174.724 174.900 0.129 0.000 0.994 207 G CA 0.541 45.688 45.100 0.077 0.000 0.698 207 G HN 0.553 nan 8.290 nan 0.000 0.521 208 F N -1.106 118.910 119.950 0.111 0.000 2.397 208 F HA 0.856 5.395 4.527 0.019 0.000 0.331 208 F C -0.264 175.729 175.800 0.323 0.000 1.090 208 F CA -2.576 55.451 58.000 0.045 0.000 1.065 208 F CB 1.171 39.975 39.000 -0.326 0.000 1.184 208 F HN 0.162 nan 8.300 nan 0.000 0.499 209 Y N 3.661 124.224 120.300 0.437 0.000 2.482 209 Y HA 0.519 5.081 4.550 0.020 0.000 0.334 209 Y C -2.893 173.326 175.900 0.531 0.000 1.091 209 Y CA -2.536 55.852 58.100 0.480 0.000 1.027 209 Y CB 2.412 41.070 38.460 0.330 0.000 1.306 209 Y HN 0.519 nan 8.280 nan 0.000 0.446 210 P HA 0.219 nan 4.420 nan 0.000 0.297 210 P C -0.116 177.107 177.300 -0.129 0.000 1.303 210 P CA 0.417 63.054 63.100 -0.771 0.000 0.753 210 P CB 0.884 32.189 31.700 -0.658 0.000 1.281 211 A N -1.064 121.448 122.820 -0.514 0.000 1.969 211 A HA -0.109 4.223 4.320 0.019 0.000 0.218 211 A C 1.150 178.702 177.584 -0.052 0.000 1.169 211 A CA 1.104 52.795 52.037 -0.575 0.000 0.635 211 A CB -1.198 17.036 19.000 -1.276 0.000 0.810 211 A HN 0.585 nan 8.150 nan 0.000 0.445 212 E N -0.066 120.060 120.200 -0.123 0.000 2.480 212 E HA 0.366 4.727 4.350 0.019 0.000 0.258 212 E C -0.565 176.015 176.600 -0.033 0.000 0.984 212 E CA 0.475 56.819 56.400 -0.094 0.000 0.930 212 E CB -0.040 29.572 29.700 -0.147 0.000 0.936 212 E HN 0.415 nan 8.360 nan 0.000 0.466 213 I N 2.852 123.387 120.570 -0.058 0.000 2.984 213 I HA 0.351 4.533 4.170 0.019 0.000 0.303 213 I C -1.369 174.681 176.117 -0.110 0.000 1.381 213 I CA -0.367 60.862 61.300 -0.119 0.000 0.988 213 I CB 2.280 40.047 38.000 -0.389 0.000 1.307 213 I HN 0.463 nan 8.210 nan 0.000 0.460 214 T N 6.568 121.056 114.554 -0.109 0.000 2.840 214 T HA 0.576 4.938 4.350 0.019 0.000 0.287 214 T C -0.848 173.797 174.700 -0.091 0.000 0.991 214 T CA -0.406 61.645 62.100 -0.083 0.000 0.964 214 T CB 1.163 69.994 68.868 -0.061 0.000 0.954 214 T HN 0.280 nan 8.240 nan 0.000 0.438 215 L N 4.103 125.276 121.223 -0.083 0.000 2.343 215 L HA 0.650 5.002 4.340 0.019 0.000 0.278 215 L C 0.068 176.897 176.870 -0.069 0.000 0.996 215 L CA -0.691 54.091 54.840 -0.096 0.000 0.831 215 L CB 1.795 43.798 42.059 -0.092 0.000 1.232 215 L HN 0.787 nan 8.230 nan 0.000 0.413 216 T N -2.116 112.390 114.554 -0.080 0.000 2.903 216 T HA 0.541 4.902 4.350 0.019 0.000 0.299 216 T C -1.163 173.514 174.700 -0.038 0.000 1.093 216 T CA -0.748 61.345 62.100 -0.011 0.000 1.002 216 T CB 1.543 70.414 68.868 0.004 0.000 1.127 216 T HN 0.323 nan 8.240 nan 0.000 0.488 217 W N 1.045 122.423 121.300 0.129 0.000 2.496 217 W HA 0.582 5.253 4.660 0.019 0.000 0.327 217 W C 0.243 176.855 176.519 0.154 0.000 1.086 217 W CA -0.538 56.921 57.345 0.191 0.000 1.222 217 W CB 1.672 31.252 29.460 0.200 0.000 1.304 217 W HN 0.628 nan 8.180 nan 0.000 0.547 218 Q N 2.407 122.493 119.800 0.477 0.000 2.387 218 Q HA 0.519 4.870 4.340 0.019 0.000 0.273 218 Q C -0.733 175.346 176.000 0.132 0.000 1.089 218 Q CA -1.311 54.632 55.803 0.234 0.000 0.824 218 Q CB 2.933 31.730 28.738 0.099 0.000 1.367 218 Q HN 0.373 nan 8.270 nan 0.000 0.443 219 R N 1.859 122.296 120.500 -0.104 0.000 2.409 219 R HA 0.165 4.516 4.340 0.019 0.000 0.313 219 R C -1.160 175.015 176.300 -0.209 0.000 0.953 219 R CA -0.213 55.623 56.100 -0.440 0.000 0.849 219 R CB 0.637 30.522 30.300 -0.691 0.000 1.171 219 R HN 0.654 nan 8.270 nan 0.000 0.458 220 D N 3.772 124.079 120.400 -0.154 0.000 2.689 220 D HA -0.178 4.473 4.640 0.019 0.000 0.237 220 D C 0.751 177.033 176.300 -0.029 0.000 1.148 220 D CA 1.898 55.860 54.000 -0.064 0.000 0.656 220 D CB -1.156 39.605 40.800 -0.065 0.000 1.050 220 D HN 1.086 nan 8.370 nan 0.000 0.426 221 G N -0.441 108.358 108.800 -0.001 0.000 2.155 221 G HA2 -0.357 3.615 3.960 0.019 0.000 0.257 221 G HA3 -0.357 3.615 3.960 0.019 0.000 0.257 221 G C 0.017 174.897 174.900 -0.034 0.000 0.983 221 G CA 0.648 45.749 45.100 0.001 0.000 0.676 221 G HN 0.525 nan 8.290 nan 0.000 0.528 222 E N 0.888 121.068 120.200 -0.034 0.000 2.158 222 E HA 0.287 4.648 4.350 0.019 0.000 0.271 222 E C -0.671 175.921 176.600 -0.013 0.000 0.911 222 E CA -0.945 55.436 56.400 -0.031 0.000 0.767 222 E CB 1.033 30.716 29.700 -0.028 0.000 1.120 222 E HN 0.223 nan 8.360 nan 0.000 0.405 223 D N 2.861 123.251 120.400 -0.016 0.000 2.583 223 D HA -0.074 4.577 4.640 0.019 0.000 0.232 223 D C 0.087 176.418 176.300 0.052 0.000 1.128 223 D CA 0.793 54.801 54.000 0.014 0.000 0.859 223 D CB 0.750 41.547 40.800 -0.006 0.000 1.169 223 D HN 0.290 nan 8.370 nan 0.000 0.481 224 Q N 1.912 121.778 119.800 0.110 0.000 2.465 224 Q HA 0.078 4.430 4.340 0.019 0.000 0.361 224 Q C 1.105 177.175 176.000 0.117 0.000 0.957 224 Q CA -0.138 55.743 55.803 0.129 0.000 1.065 224 Q CB 0.420 29.287 28.738 0.214 0.000 1.274 224 Q HN 0.414 nan 8.270 nan 0.000 0.421 225 T N 0.274 114.875 114.554 0.078 0.000 2.665 225 T HA -0.234 4.128 4.350 0.019 0.000 0.268 225 T C 1.698 176.432 174.700 0.055 0.000 1.035 225 T CA 1.685 63.822 62.100 0.062 0.000 1.151 225 T CB 0.204 69.093 68.868 0.035 0.000 0.862 225 T HN 0.249 nan 8.240 nan 0.000 0.438 226 Q N 0.837 120.665 119.800 0.046 0.000 2.172 226 Q HA -0.062 4.290 4.340 0.019 0.000 0.200 226 Q C 1.381 177.404 176.000 0.038 0.000 0.964 226 Q CA 1.274 57.098 55.803 0.035 0.000 0.855 226 Q CB -0.191 28.563 28.738 0.026 0.000 0.918 226 Q HN 0.361 nan 8.270 nan 0.000 0.444 227 D N -0.836 119.595 120.400 0.051 0.000 2.349 227 D HA 0.032 4.683 4.640 0.019 0.000 0.215 227 D C -0.400 175.926 176.300 0.042 0.000 1.016 227 D CA 0.378 54.402 54.000 0.040 0.000 0.870 227 D CB 0.234 41.061 40.800 0.046 0.000 0.917 227 D HN 0.064 nan 8.370 nan 0.000 0.524 228 T N 1.002 115.604 114.554 0.080 0.000 2.749 228 T HA 0.103 4.465 4.350 0.019 0.000 0.295 228 T C 0.129 174.885 174.700 0.094 0.000 0.936 228 T CA -0.375 61.796 62.100 0.118 0.000 1.060 228 T CB 1.386 70.375 68.868 0.202 0.000 0.904 228 T HN -0.019 nan 8.240 nan 0.000 0.500 229 E N 3.190 123.456 120.200 0.110 0.000 2.180 229 E HA 0.305 4.666 4.350 0.019 0.000 0.283 229 E C -1.129 175.519 176.600 0.080 0.000 1.061 229 E CA -0.607 55.855 56.400 0.104 0.000 0.861 229 E CB 0.458 30.259 29.700 0.169 0.000 1.056 229 E HN 0.313 nan 8.360 nan 0.000 0.407 230 L N 6.546 127.734 121.223 -0.057 0.000 2.343 230 L HA 0.284 4.635 4.340 0.019 0.000 0.278 230 L C -0.726 175.940 176.870 -0.341 0.000 0.996 230 L CA -0.817 53.927 54.840 -0.160 0.000 0.831 230 L CB 1.529 43.546 42.059 -0.069 0.000 1.232 230 L HN 0.359 nan 8.230 nan 0.000 0.413 231 V N 1.474 120.982 119.914 -0.677 0.000 2.953 231 V HA 0.472 4.603 4.120 0.019 0.000 0.304 231 V C 0.353 176.229 176.094 -0.364 0.000 1.073 231 V CA -0.825 61.087 62.300 -0.647 0.000 1.064 231 V CB 1.163 32.344 31.823 -1.069 0.000 1.047 231 V HN 0.901 nan 8.190 nan 0.000 0.478 232 E N 1.529 121.588 120.200 -0.236 0.000 2.414 232 E HA 0.110 4.472 4.350 0.019 0.000 0.263 232 E C -0.092 176.458 176.600 -0.084 0.000 1.000 232 E CA -0.308 56.016 56.400 -0.127 0.000 0.914 232 E CB 0.548 30.199 29.700 -0.083 0.000 0.948 232 E HN 0.888 nan 8.360 nan 0.000 0.444 233 T N 5.432 119.977 114.554 -0.015 0.000 2.908 233 T HA 0.047 4.408 4.350 0.019 0.000 0.301 233 T C 0.051 174.826 174.700 0.124 0.000 1.019 233 T CA 0.249 62.404 62.100 0.091 0.000 1.152 233 T CB 0.054 68.988 68.868 0.110 0.000 0.966 233 T HN 0.454 nan 8.240 nan 0.000 0.540 234 R N 3.156 123.765 120.500 0.182 0.000 2.744 234 R HA 0.575 4.927 4.340 0.019 0.000 0.279 234 R C -3.311 173.089 176.300 0.167 0.000 0.977 234 R CA -2.485 53.711 56.100 0.160 0.000 0.906 234 R CB 1.567 31.917 30.300 0.083 0.000 1.197 234 R HN 0.269 nan 8.270 nan 0.000 0.463 235 P HA 0.118 nan 4.420 nan 0.000 0.280 235 P C -0.079 177.101 177.300 -0.201 0.000 1.244 235 P CA -0.237 62.688 63.100 -0.293 0.000 0.784 235 P CB 1.730 33.280 31.700 -0.249 0.000 0.913 236 A N 2.980 125.635 122.820 -0.276 0.000 2.016 236 A HA 0.303 4.635 4.320 0.019 0.000 0.217 236 A C 1.645 179.154 177.584 -0.126 0.000 1.162 236 A CA 1.350 53.300 52.037 -0.145 0.000 0.662 236 A CB -1.255 17.667 19.000 -0.130 0.000 0.812 236 A HN 0.698 nan 8.150 nan 0.000 0.450 237 G N -0.063 108.632 108.800 -0.176 0.000 2.176 237 G HA2 -0.229 3.743 3.960 0.019 0.000 0.232 237 G HA3 -0.229 3.743 3.960 0.019 0.000 0.232 237 G C 0.078 174.916 174.900 -0.103 0.000 0.986 237 G CA 0.686 45.714 45.100 -0.120 0.000 0.643 237 G HN 0.847 nan 8.290 nan 0.000 0.522 238 D N -0.461 119.868 120.400 -0.119 0.000 2.593 238 D HA 0.351 5.002 4.640 0.019 0.000 0.241 238 D C 1.210 177.455 176.300 -0.092 0.000 1.257 238 D CA 0.238 54.187 54.000 -0.085 0.000 0.828 238 D CB -0.208 40.554 40.800 -0.064 0.000 1.049 238 D HN 1.126 nan 8.370 nan 0.000 0.490 239 R N -1.481 118.943 120.500 -0.126 0.000 3.405 239 R HA -0.231 4.120 4.340 0.019 0.000 0.458 239 R C -0.381 175.853 176.300 -0.110 0.000 0.589 239 R CA 1.752 57.800 56.100 -0.088 0.000 1.480 239 R CB -2.924 27.337 30.300 -0.066 0.000 2.107 239 R HN 0.336 nan 8.270 nan 0.000 0.379 240 T N -1.739 112.695 114.554 -0.200 0.000 2.897 240 T HA 0.732 5.094 4.350 0.019 0.000 0.278 240 T C -0.000 174.330 174.700 -0.616 0.000 0.981 240 T CA -0.451 61.544 62.100 -0.174 0.000 0.973 240 T CB 1.037 69.865 68.868 -0.067 0.000 1.092 240 T HN 0.200 nan 8.240 nan 0.000 0.543 241 F N -0.475 119.202 119.950 -0.455 0.000 2.631 241 F HA 0.609 5.147 4.527 0.019 0.000 0.328 241 F C 0.276 175.527 175.800 -0.915 0.000 1.067 241 F CA -0.991 56.625 58.000 -0.640 0.000 0.969 241 F CB 2.427 41.034 39.000 -0.655 0.000 1.332 241 F HN 0.581 nan 8.300 nan 0.000 0.490 242 Q N 1.034 120.715 119.800 -0.198 0.000 2.421 242 Q HA 0.619 4.971 4.340 0.019 0.000 0.280 242 Q C -1.455 174.767 176.000 0.370 0.000 1.085 242 Q CA -1.276 54.621 55.803 0.156 0.000 0.807 242 Q CB 3.810 32.693 28.738 0.241 0.000 1.405 242 Q HN 0.490 nan 8.270 nan 0.000 0.419 243 K N 1.507 122.202 120.400 0.492 0.000 2.568 243 K HA 0.500 4.831 4.320 0.019 0.000 0.273 243 K C -1.899 174.790 176.600 0.149 0.000 0.951 243 K CA -0.606 55.812 56.287 0.217 0.000 0.854 243 K CB 2.011 34.650 32.500 0.232 0.000 1.424 243 K HN 0.743 nan 8.250 nan 0.000 0.427 244 W N 0.690 121.909 121.300 -0.135 0.000 3.029 244 W HA 0.824 5.496 4.660 0.019 0.000 0.339 244 W C -1.835 174.579 176.519 -0.175 0.000 1.198 244 W CA -1.121 56.031 57.345 -0.322 0.000 1.148 244 W CB 1.311 30.211 29.460 -0.933 0.000 1.451 244 W HN 0.662 nan 8.180 nan 0.000 0.564 245 A N 1.201 124.236 122.820 0.359 0.000 2.422 245 A HA 0.854 5.186 4.320 0.019 0.000 0.302 245 A C -1.407 176.559 177.584 0.638 0.000 1.041 245 A CA -0.571 51.717 52.037 0.417 0.000 0.708 245 A CB 1.329 20.491 19.000 0.269 0.000 1.257 245 A HN 1.247 nan 8.150 nan 0.000 0.414 246 A N 1.109 124.233 122.820 0.508 0.000 2.386 246 A HA 0.822 5.153 4.320 0.019 0.000 0.311 246 A C -1.096 176.450 177.584 -0.062 0.000 1.068 246 A CA -0.660 51.493 52.037 0.193 0.000 0.743 246 A CB 1.632 20.693 19.000 0.101 0.000 1.258 246 A HN 1.888 nan 8.150 nan 0.000 0.429 247 V N 2.499 122.139 119.914 -0.457 0.000 2.789 247 V HA 0.587 4.719 4.120 0.019 0.000 0.311 247 V C -0.918 174.870 176.094 -0.510 0.000 1.073 247 V CA -0.478 61.513 62.300 -0.515 0.000 0.921 247 V CB 2.203 33.558 31.823 -0.780 0.000 1.009 247 V HN 0.772 nan 8.190 nan 0.000 0.426 248 V N 6.769 126.470 119.914 -0.354 0.000 2.383 248 V HA 0.573 4.704 4.120 0.019 0.000 0.275 248 V C -0.051 175.824 176.094 -0.364 0.000 1.036 248 V CA -0.177 61.931 62.300 -0.320 0.000 0.889 248 V CB 1.405 33.115 31.823 -0.187 0.000 0.985 248 V HN 0.835 nan 8.190 nan 0.000 0.459 249 V N 3.915 123.573 119.914 -0.426 0.000 2.914 249 V HA 0.769 4.900 4.120 0.019 0.000 0.314 249 V C -2.861 173.117 176.094 -0.194 0.000 1.084 249 V CA -2.953 59.103 62.300 -0.408 0.000 0.963 249 V CB 2.211 33.536 31.823 -0.829 0.000 1.025 249 V HN 0.641 nan 8.190 nan 0.000 0.432 250 P HA 0.204 nan 4.420 nan 0.000 0.268 250 P C 0.001 177.307 177.300 0.009 0.000 1.205 250 P CA 0.358 63.454 63.100 -0.006 0.000 0.771 250 P CB 0.461 32.182 31.700 0.034 0.000 0.858 251 S N 2.232 117.957 115.700 0.042 0.000 2.593 251 S HA 0.241 4.723 4.470 0.019 0.000 0.300 251 S C 1.651 176.305 174.600 0.091 0.000 1.267 251 S CA 1.396 59.642 58.200 0.076 0.000 1.065 251 S CB -0.764 62.519 63.200 0.139 0.000 0.807 251 S HN 0.910 nan 8.310 nan 0.000 0.499 252 G N 3.140 112.003 108.800 0.105 0.000 2.225 252 G HA2 -0.249 3.722 3.960 0.019 0.000 0.254 252 G HA3 -0.249 3.722 3.960 0.019 0.000 0.254 252 G C 0.391 175.361 174.900 0.117 0.000 0.988 252 G CA 0.376 45.540 45.100 0.107 0.000 0.625 252 G HN 0.683 nan 8.290 nan 0.000 0.527 253 E N 0.152 120.426 120.200 0.124 0.000 2.463 253 E HA 0.226 4.587 4.350 0.019 0.000 0.193 253 E C 1.736 178.489 176.600 0.254 0.000 1.041 253 E CA 0.151 56.654 56.400 0.172 0.000 0.879 253 E CB 0.115 29.927 29.700 0.187 0.000 0.997 253 E HN 0.595 nan 8.360 nan 0.000 0.478 254 E N 0.826 121.152 120.200 0.210 0.000 2.130 254 E HA -0.222 4.140 4.350 0.019 0.000 0.196 254 E C 1.681 178.492 176.600 0.352 0.000 0.998 254 E CA 1.026 57.577 56.400 0.251 0.000 0.806 254 E CB 0.057 29.941 29.700 0.307 0.000 0.738 254 E HN 0.105 nan 8.360 nan 0.000 0.459 255 Q N -0.025 119.944 119.800 0.281 0.000 2.436 255 Q HA -0.017 4.335 4.340 0.019 0.000 0.209 255 Q C 1.530 177.654 176.000 0.206 0.000 0.965 255 Q CA 0.717 56.659 55.803 0.232 0.000 0.910 255 Q CB 0.039 28.871 28.738 0.157 0.000 0.980 255 Q HN 0.298 nan 8.270 nan 0.000 0.491 256 R N -0.860 119.771 120.500 0.217 0.000 2.299 256 R HA 0.022 4.373 4.340 0.019 0.000 0.197 256 R C -0.128 176.164 176.300 -0.013 0.000 0.971 256 R CA 0.233 56.376 56.100 0.072 0.000 1.030 256 R CB 0.305 30.598 30.300 -0.012 0.000 0.932 256 R HN 0.121 nan 8.270 nan 0.000 0.477 257 Y N 0.267 120.681 120.300 0.189 0.000 2.341 257 Y HA 0.223 4.784 4.550 0.019 0.000 0.337 257 Y C 0.430 176.608 175.900 0.464 0.000 1.014 257 Y CA -0.788 57.495 58.100 0.306 0.000 1.111 257 Y CB 1.857 40.415 38.460 0.163 0.000 1.194 257 Y HN -0.130 nan 8.280 nan 0.000 0.462 258 T N -0.590 114.325 114.554 0.602 0.000 2.861 258 T HA 0.434 4.795 4.350 0.019 0.000 0.287 258 T C -0.834 173.914 174.700 0.081 0.000 1.003 258 T CA -0.845 61.445 62.100 0.316 0.000 0.977 258 T CB 1.087 70.020 68.868 0.108 0.000 0.996 258 T HN 0.758 nan 8.240 nan 0.000 0.448 259 c N 4.314 122.607 118.600 -0.510 0.000 2.369 259 c HA 0.542 5.123 4.570 0.019 0.000 0.358 259 c C -0.205 173.567 174.090 -0.530 0.000 1.274 259 c CA -0.312 55.490 56.329 -0.879 0.000 1.935 259 c CB -0.978 40.837 42.510 -1.159 0.000 2.431 259 c HN 0.981 nan 8.230 nan 0.000 0.545 260 H N 4.135 123.020 119.070 -0.309 0.000 2.489 260 H HA 0.543 5.110 4.556 0.019 0.000 0.343 260 H C -0.894 174.338 175.328 -0.160 0.000 1.086 260 H CA -0.413 55.534 56.048 -0.167 0.000 1.198 260 H CB 1.856 31.558 29.762 -0.101 0.000 1.490 260 H HN 0.504 nan 8.280 nan 0.000 0.504 261 V N 3.920 123.810 119.914 -0.039 0.000 2.483 261 V HA 0.227 4.358 4.120 0.019 0.000 0.297 261 V C -0.318 175.756 176.094 -0.033 0.000 1.027 261 V CA -0.807 61.454 62.300 -0.065 0.000 0.855 261 V CB 1.921 33.692 31.823 -0.088 0.000 0.995 261 V HN 0.726 nan 8.190 nan 0.000 0.424 262 Q N 3.172 122.947 119.800 -0.041 0.000 2.340 262 Q HA 0.700 5.052 4.340 0.019 0.000 0.268 262 Q C -1.268 174.726 176.000 -0.010 0.000 1.031 262 Q CA -0.692 55.097 55.803 -0.025 0.000 0.804 262 Q CB 2.893 31.609 28.738 -0.036 0.000 1.286 262 Q HN 0.906 nan 8.270 nan 0.000 0.448 263 H N -0.209 118.799 119.070 -0.103 0.000 3.079 263 H HA 0.028 4.595 4.556 0.019 0.000 0.356 263 H C 0.051 175.349 175.328 -0.050 0.000 1.221 263 H CA -0.368 55.614 56.048 -0.110 0.000 1.185 263 H CB 1.422 31.089 29.762 -0.158 0.000 1.882 263 H HN 0.761 nan 8.280 nan 0.000 0.543 264 E N 2.273 122.129 120.200 -0.574 0.000 2.333 264 E HA -0.054 4.308 4.350 0.019 0.000 0.198 264 E C 1.033 177.600 176.600 -0.055 0.000 1.007 264 E CA 1.173 57.410 56.400 -0.271 0.000 0.845 264 E CB -0.114 29.414 29.700 -0.286 0.000 0.766 264 E HN 0.703 nan 8.360 nan 0.000 0.507 265 G N 0.994 109.898 108.800 0.174 0.000 2.920 265 G HA2 0.111 4.083 3.960 0.019 0.000 0.208 265 G HA3 0.111 4.083 3.960 0.019 0.000 0.208 265 G C 0.438 175.454 174.900 0.193 0.000 1.159 265 G CA -0.251 45.020 45.100 0.286 0.000 0.784 265 G HN 0.106 nan 8.290 nan 0.000 0.535 266 L N 0.531 121.845 121.223 0.152 0.000 2.296 266 L HA 0.312 4.664 4.340 0.019 0.000 0.286 266 L C -1.344 175.555 176.870 0.047 0.000 1.023 266 L CA -1.906 52.986 54.840 0.087 0.000 0.812 266 L CB 2.251 44.355 42.059 0.075 0.000 1.223 266 L HN -0.096 nan 8.230 nan 0.000 0.421 267 P HA -0.101 nan 4.420 nan 0.000 0.215 267 P C -0.598 176.711 177.300 0.015 0.000 1.157 267 P CA 1.187 64.301 63.100 0.024 0.000 0.863 267 P CB 0.176 31.890 31.700 0.023 0.000 0.787 268 K N -1.789 118.621 120.400 0.016 0.000 2.395 268 K HA 0.609 4.940 4.320 0.019 0.000 0.247 268 K C -3.029 173.579 176.600 0.013 0.000 0.973 268 K CA -2.592 53.702 56.287 0.012 0.000 0.828 268 K CB 0.821 33.327 32.500 0.011 0.000 1.272 268 K HN -0.312 nan 8.250 nan 0.000 0.439 269 P HA 0.006 nan 4.420 nan 0.000 0.267 269 P C -0.904 176.399 177.300 0.005 0.000 1.200 269 P CA -0.057 63.051 63.100 0.014 0.000 0.772 269 P CB 0.379 32.097 31.700 0.031 0.000 0.855 270 L N 1.765 122.978 121.223 -0.016 0.000 2.334 270 L HA 0.441 4.792 4.340 0.019 0.000 0.275 270 L C 0.405 177.201 176.870 -0.123 0.000 1.036 270 L CA -0.277 54.533 54.840 -0.049 0.000 0.807 270 L CB 1.342 43.373 42.059 -0.046 0.000 1.231 270 L HN 0.277 nan 8.230 nan 0.000 0.438 271 T N 3.571 118.025 114.554 -0.165 0.000 2.786 271 T HA 0.659 5.020 4.350 0.019 0.000 0.283 271 T C -0.551 174.019 174.700 -0.217 0.000 0.992 271 T CA -0.434 61.465 62.100 -0.335 0.000 0.954 271 T CB 1.341 70.025 68.868 -0.306 0.000 0.934 271 T HN 0.108 nan 8.240 nan 0.000 0.440 272 L N 2.974 124.049 121.223 -0.246 0.000 2.354 272 L HA 0.686 5.037 4.340 0.019 0.000 0.269 272 L C 0.227 177.080 176.870 -0.029 0.000 1.005 272 L CA -0.628 54.145 54.840 -0.110 0.000 0.819 272 L CB 1.962 43.965 42.059 -0.094 0.000 1.311 272 L HN 0.448 nan 8.230 nan 0.000 0.423 273 R N 0.374 120.922 120.500 0.081 0.000 2.854 273 R HA 0.324 4.675 4.340 0.019 0.000 0.271 273 R C -1.267 175.210 176.300 0.295 0.000 0.994 273 R CA -0.782 55.449 56.100 0.219 0.000 0.945 273 R CB 1.948 32.341 30.300 0.156 0.000 1.194 273 R HN 0.719 nan 8.270 nan 0.000 0.476 274 W N 3.009 124.440 121.300 0.218 0.000 2.347 274 W HA -0.017 4.655 4.660 0.019 0.000 0.333 274 W C -1.046 175.528 176.519 0.091 0.000 1.383 274 W CA 0.478 57.921 57.345 0.162 0.000 1.283 274 W CB 0.579 30.142 29.460 0.172 0.000 1.253 274 W HN 0.555 nan 8.180 nan 0.000 0.563 275 E N 7.925 127.704 120.200 -0.702 0.000 2.173 275 E HA 0.191 4.552 4.350 0.019 0.000 0.249 275 E C -1.574 174.263 176.600 -1.271 0.000 0.923 275 E CA -1.641 54.308 56.400 -0.752 0.000 0.754 275 E CB 0.807 30.288 29.700 -0.366 0.000 1.177 275 E HN 0.267 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.598 63.100 -0.836 0.000 0.800 276 P CB 0.000 31.492 31.700 -0.346 0.000 0.726