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 3dpg_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.063 177.300 -0.396 0.000 1.155 2 P CA 0.000 62.749 63.100 -0.586 0.000 0.800 2 P CB 0.000 31.506 31.700 -0.323 0.000 0.726 3 F N 0.595 120.361 119.950 -0.308 0.000 2.095 3 F HA -0.042 4.497 4.527 0.020 0.000 0.298 3 F C 0.827 176.542 175.800 -0.142 0.000 1.104 3 F CA 1.728 59.573 58.000 -0.259 0.000 1.232 3 F CB -0.297 38.604 39.000 -0.166 0.000 0.987 3 F HN 0.191 nan 8.300 nan 0.000 0.475 4 T N 1.100 115.622 114.554 -0.053 0.000 2.780 4 T HA 0.063 4.425 4.350 0.021 0.000 0.294 4 T C -0.939 173.737 174.700 -0.040 0.000 0.949 4 T CA -0.230 61.831 62.100 -0.066 0.000 1.074 4 T CB 0.075 68.960 68.868 0.029 0.000 0.910 4 T HN 0.135 nan 8.240 nan 0.000 0.501 5 Y N 3.089 123.345 120.300 -0.074 0.000 2.811 5 Y HA 0.172 4.734 4.550 0.020 0.000 0.334 5 Y C 0.689 176.602 175.900 0.021 0.000 1.247 5 Y CA 0.631 58.752 58.100 0.035 0.000 1.526 5 Y CB 0.422 38.888 38.460 0.011 0.000 1.284 5 Y HN 0.559 nan 8.280 nan 0.000 0.586 6 S N 6.748 122.213 115.700 -0.391 0.000 2.707 6 S HA 0.359 4.842 4.470 0.021 0.000 0.303 6 S C 0.711 175.141 174.600 -0.284 0.000 1.132 6 S CA -0.861 57.215 58.200 -0.207 0.000 1.046 6 S CB 0.274 63.370 63.200 -0.174 0.000 1.004 6 S HN 0.796 nan 8.310 nan 0.000 0.483 7 I N 3.485 124.031 120.570 -0.039 0.000 2.208 7 I HA -0.160 4.022 4.170 0.021 0.000 0.245 7 I C 2.563 178.627 176.117 -0.089 0.000 1.097 7 I CA 1.490 62.763 61.300 -0.045 0.000 1.363 7 I CB -0.254 37.724 38.000 -0.036 0.000 1.051 7 I HN 0.778 nan 8.210 nan 0.000 0.413 8 E N 1.630 121.793 120.200 -0.061 0.000 2.017 8 E HA -0.251 4.111 4.350 0.021 0.000 0.193 8 E C 2.331 178.912 176.600 -0.033 0.000 0.997 8 E CA 1.514 57.889 56.400 -0.041 0.000 0.804 8 E CB -0.106 29.574 29.700 -0.033 0.000 0.757 8 E HN 0.429 nan 8.360 nan 0.000 0.448 9 A N 0.258 123.049 122.820 -0.049 0.000 1.948 9 A HA -0.219 4.113 4.320 0.021 0.000 0.220 9 A C 2.391 180.011 177.584 0.059 0.000 1.177 9 A CA 2.255 54.282 52.037 -0.017 0.000 0.636 9 A CB -1.093 17.855 19.000 -0.087 0.000 0.815 9 A HN 0.405 nan 8.150 nan 0.000 0.449 10 T N -0.706 113.863 114.554 0.025 0.000 2.821 10 T HA -0.114 4.248 4.350 0.021 0.000 0.267 10 T C 2.048 176.796 174.700 0.080 0.000 1.046 10 T CA 1.360 63.468 62.100 0.012 0.000 1.139 10 T CB -0.212 68.597 68.868 -0.099 0.000 0.871 10 T HN 0.505 nan 8.240 nan 0.000 0.454 11 R N 1.116 121.653 120.500 0.062 0.000 2.081 11 R HA -0.025 4.328 4.340 0.021 0.000 0.235 11 R C 2.136 178.478 176.300 0.070 0.000 1.131 11 R CA 1.251 57.405 56.100 0.091 0.000 0.960 11 R CB -0.308 30.018 30.300 0.043 0.000 0.856 11 R HN 0.307 nan 8.270 nan 0.000 0.436 12 N N 0.669 119.395 118.700 0.043 0.000 2.443 12 N HA -0.061 4.691 4.740 0.021 0.000 0.184 12 N C 0.246 175.777 175.510 0.036 0.000 1.037 12 N CA 0.630 53.700 53.050 0.032 0.000 0.896 12 N CB -0.126 38.371 38.487 0.018 0.000 0.959 12 N HN 0.138 nan 8.380 nan 0.000 0.442 13 L N 1.034 122.284 121.223 0.045 0.000 2.455 13 L HA 0.182 4.535 4.340 0.021 0.000 0.272 13 L C 0.733 177.613 176.870 0.017 0.000 1.174 13 L CA -0.669 54.190 54.840 0.031 0.000 0.869 13 L CB 0.341 42.410 42.059 0.017 0.000 1.130 13 L HN 0.031 nan 8.230 nan 0.000 0.474 14 A N 2.425 125.252 122.820 0.011 0.000 2.483 14 A HA 0.054 4.386 4.320 0.021 0.000 0.238 14 A C 1.390 178.966 177.584 -0.014 0.000 1.070 14 A CA 0.296 52.336 52.037 0.005 0.000 0.770 14 A CB 0.455 19.458 19.000 0.005 0.000 1.008 14 A HN 0.867 nan 8.150 nan 0.000 0.497 15 T N 0.488 115.031 114.554 -0.019 0.000 2.849 15 T HA -0.169 4.193 4.350 0.021 0.000 0.270 15 T C 1.782 176.461 174.700 -0.035 0.000 1.066 15 T CA 2.660 64.733 62.100 -0.045 0.000 1.130 15 T CB -0.639 68.214 68.868 -0.025 0.000 0.864 15 T HN 1.093 nan 8.240 nan 0.000 0.481 16 T N -1.552 112.992 114.554 -0.016 0.000 3.118 16 T HA 0.150 4.513 4.350 0.021 0.000 0.260 16 T C 1.450 176.146 174.700 -0.008 0.000 1.139 16 T CA 0.783 62.878 62.100 -0.009 0.000 1.085 16 T CB -0.181 68.685 68.868 -0.002 0.000 0.934 16 T HN 0.556 nan 8.240 nan 0.000 0.518 17 E N 0.155 120.347 120.200 -0.013 0.000 2.476 17 E HA 0.186 4.548 4.350 0.021 0.000 0.199 17 E C 0.579 177.164 176.600 -0.025 0.000 1.021 17 E CA -0.400 55.998 56.400 -0.005 0.000 0.907 17 E CB 0.471 30.177 29.700 0.010 0.000 0.974 17 E HN 0.503 nan 8.360 nan 0.000 0.489 18 R N 0.096 120.559 120.500 -0.062 0.000 2.734 18 R HA 0.056 4.409 4.340 0.021 0.000 0.266 18 R C 0.760 177.010 176.300 -0.084 0.000 1.044 18 R CA -0.291 55.739 56.100 -0.117 0.000 1.128 18 R CB 0.480 30.666 30.300 -0.190 0.000 1.010 18 R HN 0.156 nan 8.270 nan 0.000 0.461 19 C N 1.414 120.640 119.300 -0.124 0.000 2.495 19 C HA 0.153 4.626 4.460 0.021 0.000 0.275 19 C C 0.771 175.762 174.990 0.002 0.000 1.392 19 C CA 0.034 59.010 59.018 -0.071 0.000 1.766 19 C CB -0.213 27.445 27.740 -0.137 0.000 1.933 19 C HN 0.483 nan 8.230 nan 0.000 0.519 20 I N 2.016 122.594 120.570 0.014 0.000 2.355 20 I HA 0.282 4.464 4.170 0.021 0.000 0.288 20 I C -0.600 175.606 176.117 0.149 0.000 0.999 20 I CA -0.184 61.195 61.300 0.131 0.000 1.163 20 I CB 0.705 38.815 38.000 0.183 0.000 1.316 20 I HN 0.206 nan 8.210 nan 0.000 0.454 21 Q N 3.986 123.863 119.800 0.129 0.000 2.322 21 Q HA 0.193 4.545 4.340 0.021 0.000 0.256 21 Q C -0.432 175.597 176.000 0.049 0.000 0.960 21 Q CA -0.517 55.333 55.803 0.079 0.000 0.934 21 Q CB 1.804 30.561 28.738 0.032 0.000 1.200 21 Q HN 0.404 nan 8.270 nan 0.000 0.435 22 D N 3.173 123.578 120.400 0.008 0.000 2.339 22 D HA 0.093 4.746 4.640 0.021 0.000 0.256 22 D C 0.553 176.715 176.300 -0.231 0.000 1.214 22 D CA -0.171 53.677 54.000 -0.253 0.000 0.877 22 D CB 0.348 41.036 40.800 -0.188 0.000 1.111 22 D HN 0.625 nan 8.370 nan 0.000 0.478 23 I N 0.674 121.046 120.570 -0.331 0.000 3.947 23 I HA 0.292 4.475 4.170 0.021 0.000 0.327 23 I C 1.369 177.335 176.117 -0.252 0.000 1.519 23 I CA -0.701 60.468 61.300 -0.218 0.000 1.122 23 I CB 0.322 38.233 38.000 -0.149 0.000 1.146 23 I HN 0.064 nan 8.210 nan 0.000 0.442 24 R N 1.669 121.948 120.500 -0.368 0.000 2.170 24 R HA -0.087 4.265 4.340 0.021 0.000 0.242 24 R C 0.705 176.905 176.300 -0.165 0.000 1.145 24 R CA 1.975 57.893 56.100 -0.303 0.000 0.984 24 R CB -0.330 29.760 30.300 -0.351 0.000 0.869 24 R HN 0.614 nan 8.270 nan 0.000 0.455 25 N N -1.528 117.095 118.700 -0.129 0.000 2.200 25 N HA 0.171 4.923 4.740 0.021 0.000 0.224 25 N C -0.811 174.661 175.510 -0.064 0.000 1.179 25 N CA -0.177 52.827 53.050 -0.077 0.000 0.877 25 N CB 1.782 40.239 38.487 -0.050 0.000 1.072 25 N HN 0.013 nan 8.380 nan 0.000 0.519 26 A N 1.437 124.210 122.820 -0.079 0.000 3.410 26 A HA 0.379 4.712 4.320 0.021 0.000 0.276 26 A C -2.673 174.870 177.584 -0.069 0.000 0.995 26 A CA -0.999 51.002 52.037 -0.061 0.000 0.934 26 A CB 0.125 19.095 19.000 -0.050 0.000 1.191 26 A HN -0.072 nan 8.150 nan 0.000 0.511 27 P HA 0.202 nan 4.420 nan 0.000 0.269 27 P C 0.121 177.390 177.300 -0.052 0.000 1.215 27 P CA 0.021 63.078 63.100 -0.071 0.000 0.780 27 P CB 0.746 32.408 31.700 -0.063 0.000 0.898 28 V N 4.163 124.048 119.914 -0.049 0.000 2.555 28 V HA 0.086 4.218 4.120 0.021 0.000 0.286 28 V C 1.090 177.166 176.094 -0.029 0.000 1.044 28 V CA -0.412 61.868 62.300 -0.034 0.000 1.026 28 V CB -0.039 31.767 31.823 -0.029 0.000 0.981 28 V HN 0.466 nan 8.190 nan 0.000 0.480 29 R N 4.984 125.471 120.500 -0.022 0.000 2.494 29 R HA -0.041 4.311 4.340 0.021 0.000 0.291 29 R C 0.909 177.199 176.300 -0.018 0.000 0.953 29 R CA 0.432 56.521 56.100 -0.019 0.000 1.098 29 R CB -0.655 29.637 30.300 -0.014 0.000 0.911 29 R HN 0.888 nan 8.270 nan 0.000 0.407 30 N N 0.497 119.186 118.700 -0.018 0.000 2.936 30 N HA -0.206 4.546 4.740 0.021 0.000 0.236 30 N C -0.588 174.910 175.510 -0.019 0.000 0.930 30 N CA 1.298 54.338 53.050 -0.017 0.000 0.966 30 N CB -0.500 37.979 38.487 -0.012 0.000 1.090 30 N HN 0.572 nan 8.380 nan 0.000 0.592 31 R N 0.018 120.504 120.500 -0.024 0.000 2.711 31 R HA 0.487 4.839 4.340 0.021 0.000 0.284 31 R C 0.917 177.194 176.300 -0.037 0.000 0.968 31 R CA -0.058 56.025 56.100 -0.028 0.000 0.924 31 R CB 1.180 31.464 30.300 -0.027 0.000 1.162 31 R HN 0.164 nan 8.270 nan 0.000 0.465 32 S N -0.616 115.061 115.700 -0.038 0.000 2.572 32 S HA 0.022 4.505 4.470 0.021 0.000 0.228 32 S C 0.335 174.900 174.600 -0.058 0.000 0.963 32 S CA -0.529 57.644 58.200 -0.046 0.000 0.939 32 S CB 0.115 63.293 63.200 -0.036 0.000 0.804 32 S HN 0.516 nan 8.310 nan 0.000 0.480 33 T N 3.379 117.899 114.554 -0.057 0.000 2.871 33 T HA 0.051 4.413 4.350 0.021 0.000 0.296 33 T C 0.974 175.602 174.700 -0.120 0.000 0.998 33 T CA 0.239 62.300 62.100 -0.065 0.000 1.162 33 T CB 0.714 69.552 68.868 -0.049 0.000 0.947 33 T HN 0.473 nan 8.240 nan 0.000 0.536 34 Q N 1.349 121.062 119.800 -0.145 0.000 2.287 34 Q HA 0.183 4.535 4.340 0.021 0.000 0.201 34 Q C -0.237 175.385 176.000 -0.629 0.000 0.946 34 Q CA 0.754 56.338 55.803 -0.366 0.000 0.868 34 Q CB 0.399 28.951 28.738 -0.311 0.000 0.967 34 Q HN 0.620 nan 8.270 nan 0.000 0.516 35 F N 0.824 120.691 119.950 -0.139 0.000 2.520 35 F HA 0.374 4.913 4.527 0.020 0.000 0.322 35 F C -0.099 175.669 175.800 -0.054 0.000 1.103 35 F CA -0.946 56.987 58.000 -0.111 0.000 0.926 35 F CB 1.742 40.699 39.000 -0.071 0.000 1.154 35 F HN -0.195 nan 8.300 nan 0.000 0.453 36 Q N 2.788 122.670 119.800 0.136 0.000 2.245 36 Q HA 0.511 4.863 4.340 0.021 0.000 0.256 36 Q C -0.954 175.120 176.000 0.124 0.000 0.942 36 Q CA -0.878 54.979 55.803 0.090 0.000 0.896 36 Q CB 2.453 31.214 28.738 0.039 0.000 1.272 36 Q HN 0.587 nan 8.270 nan 0.000 0.442 37 L N 2.177 123.459 121.223 0.098 0.000 2.363 37 L HA 0.274 4.626 4.340 0.021 0.000 0.286 37 L C 0.191 177.103 176.870 0.069 0.000 1.106 37 L CA -0.507 54.391 54.840 0.098 0.000 0.859 37 L CB 0.399 42.510 42.059 0.086 0.000 1.223 37 L HN 0.638 nan 8.230 nan 0.000 0.446 38 A N 3.773 126.631 122.820 0.063 0.000 2.785 38 A HA 0.056 4.389 4.320 0.021 0.000 0.294 38 A C 1.390 179.003 177.584 0.048 0.000 1.597 38 A CA -0.223 51.841 52.037 0.045 0.000 1.283 38 A CB 0.078 19.097 19.000 0.032 0.000 1.088 38 A HN 0.892 nan 8.150 nan 0.000 0.568 39 Q N 1.917 121.747 119.800 0.050 0.000 2.084 39 Q HA -0.262 4.090 4.340 0.021 0.000 0.202 39 Q C 1.543 177.580 176.000 0.062 0.000 0.978 39 Q CA 2.161 57.999 55.803 0.058 0.000 0.844 39 Q CB -0.100 28.668 28.738 0.051 0.000 0.898 39 Q HN 0.876 nan 8.270 nan 0.000 0.426 40 Q N -0.209 119.619 119.800 0.047 0.000 2.172 40 Q HA -0.091 4.262 4.340 0.021 0.000 0.200 40 Q C 1.836 177.870 176.000 0.057 0.000 0.964 40 Q CA 1.118 56.948 55.803 0.045 0.000 0.855 40 Q CB 0.079 28.832 28.738 0.026 0.000 0.918 40 Q HN 0.440 nan 8.270 nan 0.000 0.444 41 N N 0.528 119.259 118.700 0.051 0.000 2.188 41 N HA -0.094 4.658 4.740 0.021 0.000 0.184 41 N C 1.587 177.151 175.510 0.089 0.000 1.018 41 N CA 1.230 54.314 53.050 0.056 0.000 0.858 41 N CB -0.079 38.425 38.487 0.028 0.000 0.989 41 N HN 0.252 nan 8.380 nan 0.000 0.426 42 M N 0.030 119.681 119.600 0.085 0.000 2.175 42 M HA -0.045 4.447 4.480 0.021 0.000 0.264 42 M C 1.869 178.271 176.300 0.170 0.000 1.063 42 M CA 1.048 56.415 55.300 0.112 0.000 1.119 42 M CB -0.180 32.475 32.600 0.092 0.000 1.377 42 M HN 0.064 nan 8.290 nan 0.000 0.415 43 L N -0.434 120.894 121.223 0.174 0.000 2.056 43 L HA -0.153 4.199 4.340 0.021 0.000 0.207 43 L C 2.826 179.827 176.870 0.218 0.000 1.078 43 L CA 1.143 56.130 54.840 0.246 0.000 0.749 43 L CB -0.831 41.332 42.059 0.173 0.000 0.901 43 L HN 0.299 nan 8.230 nan 0.000 0.433 44 A N -0.777 122.131 122.820 0.146 0.000 1.898 44 A HA -0.281 4.051 4.320 0.021 0.000 0.216 44 A C 2.182 179.831 177.584 0.108 0.000 1.181 44 A CA 1.519 53.623 52.037 0.111 0.000 0.620 44 A CB -0.862 18.185 19.000 0.080 0.000 0.819 44 A HN 0.462 nan 8.150 nan 0.000 0.442 45 Y N 0.943 121.244 120.300 0.001 0.000 2.163 45 Y HA -0.160 4.402 4.550 0.020 0.000 0.288 45 Y C 2.604 178.458 175.900 -0.076 0.000 1.136 45 Y CA 2.403 60.476 58.100 -0.045 0.000 1.147 45 Y CB -0.342 38.081 38.460 -0.062 0.000 0.987 45 Y HN 0.297 nan 8.280 nan 0.000 0.509 46 T N -0.660 113.904 114.554 0.016 0.000 2.937 46 T HA -0.017 4.345 4.350 0.021 0.000 0.260 46 T C 0.541 175.012 174.700 -0.381 0.000 1.051 46 T CA 1.133 63.077 62.100 -0.261 0.000 1.141 46 T CB -0.192 68.457 68.868 -0.365 0.000 0.879 46 T HN 0.207 nan 8.240 nan 0.000 0.459 47 F N 0.355 120.377 119.950 0.120 0.000 2.735 47 F HA 0.437 4.976 4.527 0.021 0.000 0.308 47 F C 1.946 177.769 175.800 0.039 0.000 1.112 47 F CA -1.127 56.935 58.000 0.102 0.000 1.235 47 F CB -0.238 38.825 39.000 0.104 0.000 1.027 47 F HN 0.111 nan 8.300 nan 0.000 0.528 48 G N 0.258 109.134 108.800 0.128 0.000 2.475 48 G HA2 -0.223 3.749 3.960 0.021 0.000 0.220 48 G HA3 -0.223 3.749 3.960 0.021 0.000 0.220 48 G C 1.193 176.126 174.900 0.054 0.000 1.125 48 G CA 0.992 46.131 45.100 0.066 0.000 0.755 48 G HN 0.429 nan 8.290 nan 0.000 0.565 49 E N -1.230 119.004 120.200 0.058 0.000 2.758 49 E HA 0.334 4.696 4.350 0.021 0.000 0.215 49 E C -1.055 175.591 176.600 0.078 0.000 0.985 49 E CA -0.217 56.211 56.400 0.046 0.000 1.102 49 E CB 1.719 31.427 29.700 0.012 0.000 1.042 49 E HN 0.132 nan 8.360 nan 0.000 0.480 50 V N 2.464 122.466 119.914 0.147 0.000 2.524 50 V HA 0.271 4.403 4.120 0.021 0.000 0.297 50 V C -0.953 175.280 176.094 0.232 0.000 1.035 50 V CA -0.765 61.644 62.300 0.183 0.000 0.867 50 V CB 1.887 33.820 31.823 0.182 0.000 1.004 50 V HN 0.165 nan 8.190 nan 0.000 0.426 51 I N 6.545 127.210 120.570 0.158 0.000 2.359 51 I HA 0.417 4.599 4.170 0.021 0.000 0.284 51 I C -2.427 173.809 176.117 0.199 0.000 1.018 51 I CA -2.918 58.459 61.300 0.129 0.000 1.173 51 I CB 1.476 39.538 38.000 0.102 0.000 1.326 51 I HN 0.337 nan 8.210 nan 0.000 0.462 52 P HA 0.182 nan 4.420 nan 0.000 0.266 52 P C 1.002 178.426 177.300 0.206 0.000 1.195 52 P CA 0.763 63.959 63.100 0.161 0.000 0.768 52 P CB 0.720 32.548 31.700 0.213 0.000 0.838 53 G N 1.304 110.182 108.800 0.128 0.000 2.241 53 G HA2 -0.298 3.674 3.960 0.021 0.000 0.244 53 G HA3 -0.298 3.674 3.960 0.021 0.000 0.244 53 G C 0.407 175.206 174.900 -0.168 0.000 0.998 53 G CA -0.160 44.959 45.100 0.032 0.000 0.621 53 G HN 0.476 nan 8.290 nan 0.000 0.519 54 F N 1.374 121.410 119.950 0.144 0.000 2.775 54 F HA 0.734 5.274 4.527 0.020 0.000 0.313 54 F C 1.228 177.074 175.800 0.077 0.000 1.121 54 F CA 0.335 58.416 58.000 0.134 0.000 1.206 54 F CB 0.722 39.794 39.000 0.119 0.000 1.052 54 F HN 0.485 nan 8.300 nan 0.000 0.524 55 A N -0.172 122.745 122.820 0.161 0.000 3.837 55 A HA 0.704 5.037 4.320 0.021 0.000 0.159 55 A C 0.331 177.936 177.584 0.035 0.000 1.157 55 A CA -0.007 52.083 52.037 0.089 0.000 0.890 55 A CB -0.301 18.730 19.000 0.051 0.000 1.553 55 A HN 0.077 nan 8.150 nan 0.000 0.642 56 S N -0.673 115.029 115.700 0.003 0.000 2.584 56 S HA 0.407 4.889 4.470 0.021 0.000 0.270 56 S C 1.161 175.754 174.600 -0.011 0.000 1.346 56 S CA 0.107 58.304 58.200 -0.005 0.000 1.018 56 S CB 1.000 64.195 63.200 -0.008 0.000 0.899 56 S HN 1.757 nan 8.310 nan 0.000 0.542 57 A N 2.583 125.396 122.820 -0.012 0.000 1.940 57 A HA 0.087 4.420 4.320 0.021 0.000 0.219 57 A C 2.202 179.785 177.584 -0.001 0.000 1.176 57 A CA 1.769 53.796 52.037 -0.016 0.000 0.631 57 A CB -1.780 17.210 19.000 -0.018 0.000 0.814 57 A HN 1.164 nan 8.150 nan 0.000 0.446 58 G N -0.183 108.622 108.800 0.008 0.000 2.402 58 G HA2 -0.151 3.821 3.960 0.021 0.000 0.216 58 G HA3 -0.151 3.821 3.960 0.021 0.000 0.216 58 G C 1.518 176.436 174.900 0.030 0.000 1.162 58 G CA 1.094 46.211 45.100 0.028 0.000 0.777 58 G HN 0.485 nan 8.290 nan 0.000 0.539 59 I N 0.992 121.550 120.570 -0.019 0.000 2.286 59 I HA -0.117 4.065 4.170 0.021 0.000 0.245 59 I C 2.312 178.435 176.117 0.011 0.000 1.104 59 I CA 0.605 61.859 61.300 -0.076 0.000 1.397 59 I CB -0.164 37.675 38.000 -0.268 0.000 1.072 59 I HN 0.049 nan 8.210 nan 0.000 0.417 60 N N 1.035 119.744 118.700 0.016 0.000 2.223 60 N HA -0.111 4.641 4.740 0.021 0.000 0.185 60 N C 1.699 177.244 175.510 0.058 0.000 1.016 60 N CA 1.596 54.670 53.050 0.040 0.000 0.863 60 N CB -0.466 38.025 38.487 0.007 0.000 0.983 60 N HN 0.411 nan 8.380 nan 0.000 0.429 61 G N -0.523 108.308 108.800 0.052 0.000 3.126 61 G HA2 0.143 4.116 3.960 0.021 0.000 0.224 61 G HA3 0.143 4.116 3.960 0.021 0.000 0.224 61 G C 0.474 175.427 174.900 0.089 0.000 1.142 61 G CA -0.390 44.746 45.100 0.061 0.000 0.759 61 G HN 0.156 nan 8.290 nan 0.000 0.550 62 M N 1.382 121.050 119.600 0.114 0.000 2.243 62 M HA 0.167 4.660 4.480 0.021 0.000 0.341 62 M C -0.252 176.155 176.300 0.178 0.000 1.130 62 M CA -0.520 54.867 55.300 0.146 0.000 1.162 62 M CB 0.722 33.432 32.600 0.183 0.000 1.497 62 M HN -0.032 nan 8.290 nan 0.000 0.456 63 D N 2.823 123.318 120.400 0.158 0.000 2.581 63 D HA -0.167 4.486 4.640 0.021 0.000 0.238 63 D C 0.348 176.788 176.300 0.234 0.000 1.145 63 D CA 0.549 54.647 54.000 0.163 0.000 0.866 63 D CB 0.365 41.234 40.800 0.115 0.000 1.151 63 D HN 0.626 nan 8.370 nan 0.000 0.500 64 Y N 5.291 125.647 120.300 0.093 0.000 2.315 64 Y HA -0.172 4.390 4.550 0.020 0.000 0.288 64 Y C 2.121 178.089 175.900 0.113 0.000 1.154 64 Y CA 1.406 59.576 58.100 0.118 0.000 1.229 64 Y CB 0.087 38.613 38.460 0.109 0.000 0.980 64 Y HN 0.474 nan 8.280 nan 0.000 0.540 65 R N -0.273 120.269 120.500 0.069 0.000 2.096 65 R HA -0.160 4.193 4.340 0.021 0.000 0.235 65 R C 1.717 178.014 176.300 -0.004 0.000 1.127 65 R CA 1.547 57.627 56.100 -0.035 0.000 0.968 65 R CB -0.249 30.044 30.300 -0.012 0.000 0.861 65 R HN 0.336 nan 8.270 nan 0.000 0.440 66 D N -0.100 120.341 120.400 0.069 0.000 2.183 66 D HA -0.085 4.567 4.640 0.021 0.000 0.203 66 D C 1.952 178.350 176.300 0.163 0.000 0.969 66 D CA 0.851 54.908 54.000 0.095 0.000 0.842 66 D CB -0.038 40.833 40.800 0.117 0.000 0.957 66 D HN 0.016 nan 8.370 nan 0.000 0.484 67 V N 1.598 121.653 119.914 0.235 0.000 2.270 67 V HA -0.196 3.936 4.120 0.021 0.000 0.245 67 V C 2.406 178.705 176.094 0.341 0.000 1.043 67 V CA 0.993 63.546 62.300 0.422 0.000 1.014 67 V CB -0.185 31.877 31.823 0.397 0.000 0.645 67 V HN 0.161 nan 8.190 nan 0.000 0.447 68 I N 1.185 121.763 120.570 0.013 0.000 2.394 68 I HA -0.093 4.089 4.170 0.021 0.000 0.251 68 I C 2.440 178.602 176.117 0.076 0.000 1.136 68 I CA 1.809 63.109 61.300 -0.000 0.000 1.425 68 I CB -1.758 36.118 38.000 -0.207 0.000 1.079 68 I HN 0.408 nan 8.210 nan 0.000 0.425 69 G N 0.125 108.947 108.800 0.037 0.000 2.848 69 G HA2 -0.186 3.787 3.960 0.021 0.000 0.208 69 G HA3 -0.186 3.787 3.960 0.021 0.000 0.208 69 G C 1.766 176.677 174.900 0.018 0.000 1.152 69 G CA 0.060 45.173 45.100 0.021 0.000 0.789 69 G HN 0.195 nan 8.290 nan 0.000 0.531 70 R N 1.344 121.859 120.500 0.026 0.000 2.062 70 R HA 0.048 4.400 4.340 0.021 0.000 0.229 70 R C -0.176 176.067 176.300 -0.095 0.000 1.128 70 R CA 0.865 56.890 56.100 -0.124 0.000 0.960 70 R CB -1.196 28.871 30.300 -0.388 0.000 0.855 70 R HN 0.253 nan 8.270 nan 0.000 0.432 71 P HA -0.124 nan 4.420 nan 0.000 0.215 71 P C 1.248 178.575 177.300 0.045 0.000 1.153 71 P CA 1.152 64.274 63.100 0.037 0.000 0.853 71 P CB -0.012 31.774 31.700 0.143 0.000 0.788 72 V N 0.127 120.070 119.914 0.048 0.000 2.427 72 V HA -0.226 3.906 4.120 0.021 0.000 0.248 72 V C 2.529 178.641 176.094 0.029 0.000 1.051 72 V CA 1.926 64.255 62.300 0.048 0.000 1.048 72 V CB -1.163 30.688 31.823 0.047 0.000 0.666 72 V HN 0.223 nan 8.190 nan 0.000 0.456 73 E N 0.489 120.689 120.200 0.001 0.000 2.077 73 E HA -0.267 4.096 4.350 0.021 0.000 0.193 73 E C 2.030 178.608 176.600 -0.036 0.000 0.989 73 E CA 1.620 58.005 56.400 -0.025 0.000 0.800 73 E CB -0.110 29.560 29.700 -0.049 0.000 0.746 73 E HN 0.571 nan 8.360 nan 0.000 0.452 74 N N 0.581 119.281 118.700 0.000 0.000 2.166 74 N HA -0.143 4.609 4.740 0.021 0.000 0.186 74 N C 1.608 177.144 175.510 0.044 0.000 1.019 74 N CA 1.405 54.520 53.050 0.108 0.000 0.856 74 N CB -0.489 38.130 38.487 0.220 0.000 0.993 74 N HN 0.304 nan 8.380 nan 0.000 0.426 75 A N 0.445 123.270 122.820 0.008 0.000 1.898 75 A HA -0.054 4.279 4.320 0.021 0.000 0.216 75 A C 2.476 180.019 177.584 -0.068 0.000 1.181 75 A CA 1.171 53.199 52.037 -0.014 0.000 0.620 75 A CB -0.743 18.283 19.000 0.044 0.000 0.819 75 A HN 0.102 nan 8.150 nan 0.000 0.442 76 V N -0.166 119.737 119.914 -0.019 0.000 2.407 76 V HA -0.220 3.912 4.120 0.021 0.000 0.248 76 V C 2.745 178.699 176.094 -0.234 0.000 1.055 76 V CA 2.441 64.733 62.300 -0.014 0.000 1.049 76 V CB -1.147 30.739 31.823 0.105 0.000 0.662 76 V HN 0.617 nan 8.190 nan 0.000 0.455 77 T N -0.540 113.865 114.554 -0.248 0.000 2.674 77 T HA -0.250 4.112 4.350 0.021 0.000 0.265 77 T C 1.883 176.353 174.700 -0.384 0.000 1.039 77 T CA 1.859 63.712 62.100 -0.412 0.000 1.150 77 T CB -0.238 68.188 68.868 -0.736 0.000 0.864 77 T HN 0.647 nan 8.240 nan 0.000 0.427 78 E N 0.587 120.648 120.200 -0.232 0.000 2.058 78 E HA -0.147 4.215 4.350 0.021 0.000 0.194 78 E C 2.466 179.043 176.600 -0.039 0.000 0.997 78 E CA 1.337 57.757 56.400 0.032 0.000 0.801 78 E CB -0.524 29.225 29.700 0.082 0.000 0.746 78 E HN 0.510 nan 8.360 nan 0.000 0.450 79 G N -0.063 108.462 108.800 -0.457 0.000 2.446 79 G HA2 -0.279 3.694 3.960 0.021 0.000 0.217 79 G HA3 -0.279 3.694 3.960 0.021 0.000 0.217 79 G C 1.639 176.126 174.900 -0.688 0.000 1.168 79 G CA 1.388 45.912 45.100 -0.961 0.000 0.771 79 G HN 0.299 nan 8.290 nan 0.000 0.551 80 T N -0.227 113.964 114.554 -0.605 0.000 2.833 80 T HA -0.116 4.247 4.350 0.021 0.000 0.269 80 T C 1.979 176.600 174.700 -0.133 0.000 1.054 80 T CA 1.622 63.596 62.100 -0.210 0.000 1.135 80 T CB -0.270 68.524 68.868 -0.124 0.000 0.869 80 T HN 0.584 nan 8.240 nan 0.000 0.466 81 H N 0.283 119.213 119.070 -0.233 0.000 2.270 81 H HA 0.001 4.569 4.556 0.021 0.000 0.299 81 H C 1.677 176.790 175.328 -0.358 0.000 1.077 81 H CA 1.648 57.535 56.048 -0.268 0.000 1.294 81 H CB -0.464 29.137 29.762 -0.269 0.000 1.371 81 H HN 0.384 nan 8.280 nan 0.000 0.491 82 F N -1.428 118.248 119.950 -0.456 0.000 2.456 82 F HA 0.045 4.584 4.527 0.021 0.000 0.298 82 F C 0.981 176.238 175.800 -0.905 0.000 1.104 82 F CA 0.591 58.094 58.000 -0.828 0.000 1.435 82 F CB 0.282 38.565 39.000 -1.196 0.000 1.078 82 F HN 0.173 nan 8.300 nan 0.000 0.546 83 F N -2.298 117.676 119.950 0.040 0.000 2.831 83 F HA 0.281 4.820 4.527 0.021 0.000 0.334 83 F C 1.084 176.898 175.800 0.023 0.000 1.071 83 F CA -0.536 57.503 58.000 0.064 0.000 1.172 83 F CB 0.012 39.047 39.000 0.058 0.000 1.054 83 F HN -0.407 nan 8.300 nan 0.000 0.572 84 R N 0.701 121.254 120.500 0.089 0.000 3.923 84 R HA -0.252 4.100 4.340 0.021 0.000 0.400 84 R C 0.584 176.948 176.300 0.106 0.000 0.241 84 R CA 1.726 57.858 56.100 0.053 0.000 1.284 84 R CB -1.751 28.563 30.300 0.024 0.000 1.006 84 R HN 0.142 nan 8.270 nan 0.000 0.559 85 D N 1.510 121.961 120.400 0.086 0.000 2.347 85 D HA -0.008 4.644 4.640 0.021 0.000 0.215 85 D C 1.047 177.406 176.300 0.098 0.000 0.976 85 D CA 0.836 54.883 54.000 0.077 0.000 0.884 85 D CB -0.260 40.571 40.800 0.051 0.000 0.915 85 D HN 0.294 nan 8.370 nan 0.000 0.526 86 D N -0.180 120.311 120.400 0.152 0.000 2.277 86 D HA -0.073 4.580 4.640 0.021 0.000 0.208 86 D C 0.508 176.896 176.300 0.147 0.000 0.962 86 D CA 0.030 54.151 54.000 0.201 0.000 0.865 86 D CB -0.180 40.809 40.800 0.316 0.000 0.939 86 D HN 0.149 nan 8.370 nan 0.000 0.510 87 F N 2.127 121.971 119.950 -0.176 0.000 2.543 87 F HA 0.218 4.758 4.527 0.021 0.000 0.375 87 F C 0.455 176.085 175.800 -0.284 0.000 1.075 87 F CA -0.080 57.573 58.000 -0.578 0.000 1.225 87 F CB 0.246 39.006 39.000 -0.400 0.000 1.099 87 F HN -0.316 nan 8.300 nan 0.000 0.561 88 R N 5.442 125.357 120.500 -0.975 0.000 2.561 88 R HA 0.662 5.014 4.340 0.021 0.000 0.266 88 R C -2.098 173.866 176.300 -0.560 0.000 1.091 88 R CA -0.776 54.944 56.100 -0.634 0.000 0.927 88 R CB 1.769 31.946 30.300 -0.204 0.000 1.240 88 R HN 0.591 nan 8.270 nan 0.000 0.449 89 V N -0.197 119.441 119.914 -0.460 0.000 2.760 89 V HA 0.462 4.595 4.120 0.021 0.000 0.309 89 V C -0.328 175.687 176.094 -0.132 0.000 1.077 89 V CA -1.078 61.078 62.300 -0.239 0.000 0.910 89 V CB 1.847 33.544 31.823 -0.210 0.000 1.008 89 V HN 0.836 nan 8.190 nan 0.000 0.424 90 D N 2.696 123.051 120.400 -0.075 0.000 2.449 90 D HA 0.030 4.682 4.640 0.021 0.000 0.236 90 D C 1.501 177.780 176.300 -0.036 0.000 1.149 90 D CA 0.906 54.878 54.000 -0.048 0.000 0.878 90 D CB 1.930 42.712 40.800 -0.030 0.000 1.198 90 D HN 0.990 nan 8.370 nan 0.000 0.446 91 S N 2.978 118.662 115.700 -0.028 0.000 2.419 91 S HA -0.189 4.294 4.470 0.021 0.000 0.233 91 S C 1.345 175.941 174.600 -0.006 0.000 1.016 91 S CA 0.704 58.894 58.200 -0.016 0.000 0.974 91 S CB -0.041 63.151 63.200 -0.013 0.000 0.786 91 S HN 0.472 nan 8.310 nan 0.000 0.492 92 N N 2.313 121.010 118.700 -0.005 0.000 2.309 92 N HA 0.167 4.919 4.740 0.021 0.000 0.182 92 N C 1.815 177.330 175.510 0.008 0.000 1.018 92 N CA 1.179 54.231 53.050 0.003 0.000 0.876 92 N CB -0.740 37.748 38.487 0.002 0.000 0.972 92 N HN 0.635 nan 8.380 nan 0.000 0.434 93 A N 1.238 124.061 122.820 0.004 0.000 1.897 93 A HA -0.081 4.251 4.320 0.021 0.000 0.215 93 A C 2.127 179.724 177.584 0.022 0.000 1.181 93 A CA 1.130 53.175 52.037 0.013 0.000 0.620 93 A CB -0.243 18.762 19.000 0.009 0.000 0.821 93 A HN 0.179 nan 8.150 nan 0.000 0.443 94 K N -0.181 120.229 120.400 0.016 0.000 2.057 94 K HA -0.061 4.272 4.320 0.021 0.000 0.207 94 K C 2.326 178.941 176.600 0.025 0.000 1.049 94 K CA 1.058 57.359 56.287 0.023 0.000 0.931 94 K CB -0.330 32.178 32.500 0.014 0.000 0.714 94 K HN 0.436 nan 8.250 nan 0.000 0.440 95 A N 2.093 124.925 122.820 0.020 0.000 1.865 95 A HA -0.263 4.069 4.320 0.021 0.000 0.217 95 A C 2.086 179.692 177.584 0.037 0.000 1.191 95 A CA 2.104 54.156 52.037 0.025 0.000 0.623 95 A CB -0.460 18.553 19.000 0.021 0.000 0.826 95 A HN 0.184 nan 8.150 nan 0.000 0.444 96 K N -0.126 120.296 120.400 0.036 0.000 2.009 96 K HA -0.101 4.231 4.320 0.021 0.000 0.210 96 K C 1.658 178.287 176.600 0.049 0.000 1.049 96 K CA 2.221 58.533 56.287 0.042 0.000 0.929 96 K CB -0.847 31.673 32.500 0.035 0.000 0.714 96 K HN 0.181 nan 8.250 nan 0.000 0.440 97 V N 1.032 120.975 119.914 0.047 0.000 2.358 97 V HA -0.171 3.962 4.120 0.021 0.000 0.246 97 V C 2.437 178.569 176.094 0.063 0.000 1.047 97 V CA 1.892 64.225 62.300 0.055 0.000 1.035 97 V CB -0.974 30.883 31.823 0.057 0.000 0.658 97 V HN 0.527 nan 8.190 nan 0.000 0.452 98 A N 0.634 123.489 122.820 0.058 0.000 1.940 98 A HA -0.111 4.221 4.320 0.021 0.000 0.219 98 A C 2.404 180.041 177.584 0.088 0.000 1.176 98 A CA 2.011 54.083 52.037 0.059 0.000 0.631 98 A CB -1.195 17.822 19.000 0.029 0.000 0.814 98 A HN 0.529 nan 8.150 nan 0.000 0.446 99 G N -0.298 108.557 108.800 0.092 0.000 2.421 99 G HA2 -0.238 3.734 3.960 0.021 0.000 0.216 99 G HA3 -0.238 3.734 3.960 0.021 0.000 0.216 99 G C 1.174 176.152 174.900 0.130 0.000 1.171 99 G CA 1.211 46.395 45.100 0.140 0.000 0.775 99 G HN 0.441 nan 8.290 nan 0.000 0.543 100 D N 0.578 121.025 120.400 0.078 0.000 2.117 100 D HA -0.097 4.556 4.640 0.021 0.000 0.197 100 D C 2.595 178.905 176.300 0.016 0.000 0.987 100 D CA 0.385 54.407 54.000 0.038 0.000 0.829 100 D CB -0.117 40.703 40.800 0.033 0.000 0.961 100 D HN 0.185 nan 8.370 nan 0.000 0.460 101 I N 0.507 121.111 120.570 0.057 0.000 2.163 101 I HA -0.242 3.940 4.170 0.021 0.000 0.243 101 I C 2.274 178.406 176.117 0.025 0.000 1.085 101 I CA 0.816 62.151 61.300 0.057 0.000 1.347 101 I CB -1.125 36.946 38.000 0.118 0.000 1.044 101 I HN -0.018 nan 8.210 nan 0.000 0.408 102 F N 2.108 121.989 119.950 -0.116 0.000 2.069 102 F HA -0.256 4.283 4.527 0.020 0.000 0.298 102 F C 2.657 178.246 175.800 -0.351 0.000 1.113 102 F CA 2.263 60.157 58.000 -0.176 0.000 1.214 102 F CB -0.628 38.325 39.000 -0.078 0.000 0.978 102 F HN 0.244 nan 8.300 nan 0.000 0.474 103 E N 0.237 120.160 120.200 -0.462 0.000 2.028 103 E HA -0.202 4.160 4.350 0.021 0.000 0.191 103 E C 2.344 178.531 176.600 -0.688 0.000 0.988 103 E CA 1.979 57.861 56.400 -0.863 0.000 0.799 103 E CB -0.453 29.063 29.700 -0.306 0.000 0.755 103 E HN 0.530 nan 8.360 nan 0.000 0.447 104 I N 0.600 120.965 120.570 -0.343 0.000 2.252 104 I HA -0.233 3.949 4.170 0.021 0.000 0.245 104 I C 2.414 178.366 176.117 -0.275 0.000 1.102 104 I CA 0.689 61.840 61.300 -0.250 0.000 1.385 104 I CB -0.128 37.789 38.000 -0.139 0.000 1.064 104 I HN 0.091 nan 8.210 nan 0.000 0.414 105 V N 0.055 119.798 119.914 -0.286 0.000 2.295 105 V HA -0.263 3.870 4.120 0.021 0.000 0.246 105 V C 2.532 178.492 176.094 -0.224 0.000 1.049 105 V CA 2.157 64.274 62.300 -0.305 0.000 1.024 105 V CB -0.614 30.976 31.823 -0.387 0.000 0.648 105 V HN 0.365 nan 8.190 nan 0.000 0.447 106 S N 0.202 115.716 115.700 -0.311 0.000 2.370 106 S HA -0.202 4.281 4.470 0.021 0.000 0.226 106 S C 2.213 176.663 174.600 -0.249 0.000 1.033 106 S CA 1.778 59.813 58.200 -0.276 0.000 1.011 106 S CB -0.328 62.459 63.200 -0.690 0.000 0.852 106 S HN 0.625 nan 8.310 nan 0.000 0.457 107 S N 1.641 117.125 115.700 -0.360 0.000 2.382 107 S HA -0.018 4.464 4.470 0.021 0.000 0.228 107 S C 2.243 176.828 174.600 -0.025 0.000 1.027 107 S CA 0.909 59.020 58.200 -0.148 0.000 0.991 107 S CB -0.464 62.646 63.200 -0.151 0.000 0.823 107 S HN 0.615 nan 8.310 nan 0.000 0.469 108 A N 1.224 123.996 122.820 -0.079 0.000 1.898 108 A HA -0.025 4.307 4.320 0.021 0.000 0.216 108 A C 2.327 179.941 177.584 0.050 0.000 1.181 108 A CA 1.360 53.378 52.037 -0.032 0.000 0.620 108 A CB -0.884 18.042 19.000 -0.123 0.000 0.819 108 A HN 0.335 nan 8.150 nan 0.000 0.442 109 V N 0.080 120.019 119.914 0.041 0.000 2.287 109 V HA -0.347 3.785 4.120 0.021 0.000 0.248 109 V C 2.652 178.844 176.094 0.165 0.000 1.053 109 V CA 2.382 64.770 62.300 0.148 0.000 1.027 109 V CB -0.745 31.154 31.823 0.127 0.000 0.646 109 V HN 0.587 nan 8.190 nan 0.000 0.447 110 M N -1.421 118.230 119.600 0.086 0.000 2.229 110 M HA -0.186 4.306 4.480 0.021 0.000 0.264 110 M C 2.161 178.596 176.300 0.224 0.000 1.063 110 M CA 1.878 57.227 55.300 0.081 0.000 1.114 110 M CB -0.443 32.018 32.600 -0.231 0.000 1.387 110 M HN 0.615 nan 8.290 nan 0.000 0.420 111 W N 2.085 123.394 121.300 0.014 0.000 2.335 111 W HA -0.223 4.449 4.660 0.020 0.000 0.311 111 W C 1.591 178.103 176.519 -0.012 0.000 1.213 111 W CA 1.793 59.157 57.345 0.032 0.000 1.274 111 W CB -0.587 28.862 29.460 -0.019 0.000 1.148 111 W HN 0.271 nan 8.180 nan 0.000 0.498 112 N N 0.205 118.940 118.700 0.057 0.000 2.188 112 N HA -0.144 4.609 4.740 0.021 0.000 0.184 112 N C 1.833 177.234 175.510 -0.181 0.000 1.018 112 N CA 1.934 54.770 53.050 -0.358 0.000 0.858 112 N CB -1.119 36.624 38.487 -1.240 0.000 0.989 112 N HN 0.054 nan 8.380 nan 0.000 0.426 113 C N 0.554 119.928 119.300 0.123 0.000 2.413 113 C HA -0.062 4.410 4.460 0.021 0.000 0.276 113 C C 2.813 178.024 174.990 0.368 0.000 1.236 113 C CA 0.820 60.035 59.018 0.327 0.000 1.735 113 C CB -1.302 26.446 27.740 0.013 0.000 2.031 113 C HN 0.499 nan 8.230 nan 0.000 0.474 114 A N 0.551 123.496 122.820 0.208 0.000 1.908 114 A HA -0.014 4.319 4.320 0.021 0.000 0.218 114 A C 2.377 180.041 177.584 0.135 0.000 1.181 114 A CA 2.338 54.458 52.037 0.139 0.000 0.627 114 A CB -1.013 17.989 19.000 0.005 0.000 0.818 114 A HN 0.612 nan 8.150 nan 0.000 0.445 115 A N -0.383 122.425 122.820 -0.020 0.000 1.883 115 A HA -0.224 4.108 4.320 0.021 0.000 0.217 115 A C 2.275 179.919 177.584 0.101 0.000 1.186 115 A CA 2.016 54.046 52.037 -0.012 0.000 0.624 115 A CB -0.521 18.429 19.000 -0.084 0.000 0.822 115 A HN 0.566 nan 8.150 nan 0.000 0.444 116 R N -1.458 119.145 120.500 0.172 0.000 2.075 116 R HA -0.162 4.190 4.340 0.021 0.000 0.232 116 R C 2.192 178.636 176.300 0.240 0.000 1.126 116 R CA 1.502 57.679 56.100 0.129 0.000 0.963 116 R CB -0.406 29.946 30.300 0.087 0.000 0.858 116 R HN 0.831 nan 8.270 nan 0.000 0.435 117 W N 1.844 123.293 121.300 0.248 0.000 2.335 117 W HA -0.222 4.451 4.660 0.021 0.000 0.311 117 W C 0.989 177.581 176.519 0.122 0.000 1.213 117 W CA 1.588 59.075 57.345 0.237 0.000 1.274 117 W CB -0.444 29.128 29.460 0.186 0.000 1.148 117 W HN 0.176 nan 8.180 nan 0.000 0.498 118 N N 0.411 119.250 118.700 0.232 0.000 2.120 118 N HA -0.188 4.564 4.740 0.021 0.000 0.188 118 N C 1.987 177.494 175.510 -0.005 0.000 1.024 118 N CA 1.933 55.036 53.050 0.088 0.000 0.852 118 N CB -1.083 37.496 38.487 0.154 0.000 1.003 118 N HN 0.097 nan 8.380 nan 0.000 0.424 119 S N 0.730 116.445 115.700 0.025 0.000 2.370 119 S HA -0.090 4.392 4.470 0.021 0.000 0.226 119 S C 1.901 176.484 174.600 -0.029 0.000 1.033 119 S CA 0.741 58.943 58.200 0.003 0.000 1.011 119 S CB -0.365 62.839 63.200 0.007 0.000 0.852 119 S HN 0.255 nan 8.310 nan 0.000 0.457 120 L N 1.485 122.688 121.223 -0.033 0.000 2.012 120 L HA -0.027 4.325 4.340 0.021 0.000 0.210 120 L C 2.341 179.083 176.870 -0.214 0.000 1.073 120 L CA 1.981 56.773 54.840 -0.080 0.000 0.748 120 L CB -0.611 41.421 42.059 -0.044 0.000 0.891 120 L HN 0.305 nan 8.230 nan 0.000 0.431 121 M N -0.487 118.912 119.600 -0.335 0.000 2.213 121 M HA -0.075 4.417 4.480 0.021 0.000 0.263 121 M C 2.042 178.249 176.300 -0.156 0.000 1.062 121 M CA 1.716 56.822 55.300 -0.323 0.000 1.105 121 M CB -1.194 31.197 32.600 -0.348 0.000 1.385 121 M HN 0.413 nan 8.290 nan 0.000 0.417 122 V N -2.808 117.048 119.914 -0.096 0.000 3.646 122 V HA 0.467 4.599 4.120 0.021 0.000 0.277 122 V C 1.190 177.257 176.094 -0.044 0.000 1.274 122 V CA 0.656 62.927 62.300 -0.048 0.000 1.164 122 V CB -0.892 30.923 31.823 -0.013 0.000 0.926 122 V HN 0.633 nan 8.190 nan 0.000 0.442 123 G N 0.585 109.348 108.800 -0.062 0.000 2.141 123 G HA2 -0.234 3.739 3.960 0.021 0.000 0.231 123 G HA3 -0.234 3.739 3.960 0.021 0.000 0.231 123 G C 0.277 175.159 174.900 -0.029 0.000 0.984 123 G CA 0.347 45.418 45.100 -0.048 0.000 0.660 123 G HN 0.602 nan 8.290 nan 0.000 0.525 124 E N 0.304 120.491 120.200 -0.022 0.000 2.476 124 E HA 0.417 4.780 4.350 0.021 0.000 0.191 124 E C 1.553 178.157 176.600 0.007 0.000 1.064 124 E CA 0.353 56.749 56.400 -0.007 0.000 0.866 124 E CB 0.192 29.889 29.700 -0.005 0.000 0.952 124 E HN 1.520 nan 8.360 nan 0.000 0.492 125 G N 1.643 110.452 108.800 0.015 0.000 2.760 125 G HA2 -0.289 3.684 3.960 0.021 0.000 0.246 125 G HA3 -0.289 3.684 3.960 0.021 0.000 0.246 125 G C -1.204 173.779 174.900 0.138 0.000 1.359 125 G CA -0.388 44.747 45.100 0.058 0.000 0.861 125 G HN 0.305 nan 8.290 nan 0.000 0.541 126 W N 2.454 123.709 121.300 -0.076 0.000 2.283 126 W HA 0.563 5.235 4.660 0.020 0.000 0.317 126 W C 0.598 177.098 176.519 -0.032 0.000 1.042 126 W CA -1.098 56.200 57.345 -0.078 0.000 1.348 126 W CB 0.468 29.871 29.460 -0.096 0.000 1.216 126 W HN 0.663 nan 8.180 nan 0.000 0.404 127 R N 2.525 122.805 120.500 -0.366 0.000 2.523 127 R HA -0.104 4.248 4.340 0.021 0.000 0.281 127 R C 1.483 177.508 176.300 -0.458 0.000 0.969 127 R CA 1.098 56.996 56.100 -0.336 0.000 1.093 127 R CB 0.561 30.697 30.300 -0.273 0.000 0.917 127 R HN 0.544 nan 8.270 nan 0.000 0.408 128 S N 1.766 117.347 115.700 -0.198 0.000 2.524 128 S HA 0.024 4.506 4.470 0.021 0.000 0.215 128 S C 0.253 174.802 174.600 -0.086 0.000 0.986 128 S CA -0.289 57.842 58.200 -0.115 0.000 0.911 128 S CB 0.518 63.706 63.200 -0.020 0.000 0.805 128 S HN 0.595 nan 8.310 nan 0.000 0.501 129 Q N 2.022 121.777 119.800 -0.075 0.000 2.325 129 Q HA 0.515 4.867 4.340 0.021 0.000 0.270 129 Q C -2.836 173.168 176.000 0.006 0.000 1.020 129 Q CA -2.169 53.610 55.803 -0.040 0.000 0.785 129 Q CB 1.768 30.497 28.738 -0.016 0.000 1.259 129 Q HN 0.193 nan 8.270 nan 0.000 0.452 130 P HA 0.030 nan 4.420 nan 0.000 0.272 130 P C -0.828 176.351 177.300 -0.201 0.000 1.254 130 P CA -0.396 62.621 63.100 -0.139 0.000 0.795 130 P CB 0.618 32.180 31.700 -0.229 0.000 1.022 131 R N 0.962 121.294 120.500 -0.281 0.000 2.207 131 R HA 0.367 4.719 4.340 0.021 0.000 0.334 131 R C -0.974 175.153 176.300 -0.289 0.000 1.013 131 R CA -0.197 55.799 56.100 -0.173 0.000 0.858 131 R CB -0.085 30.168 30.300 -0.079 0.000 1.094 131 R HN 0.416 nan 8.270 nan 0.000 0.457 132 Y N 0.748 121.172 120.300 0.207 0.000 2.562 132 Y HA 0.300 4.863 4.550 0.021 0.000 0.343 132 Y C 0.464 176.578 175.900 0.355 0.000 1.025 132 Y CA -0.725 57.556 58.100 0.302 0.000 1.082 132 Y CB 2.105 40.822 38.460 0.428 0.000 1.264 132 Y HN 0.494 nan 8.280 nan 0.000 0.478 133 S N 1.638 117.550 115.700 0.352 0.000 2.552 133 S HA 0.083 4.565 4.470 0.021 0.000 0.289 133 S C 0.145 174.622 174.600 -0.205 0.000 1.304 133 S CA -0.414 57.845 58.200 0.100 0.000 1.063 133 S CB 0.056 63.293 63.200 0.062 0.000 0.848 133 S HN 0.458 nan 8.310 nan 0.000 0.499 134 R N 3.051 123.289 120.500 -0.438 0.000 2.347 134 R HA 0.182 4.535 4.340 0.021 0.000 0.304 134 R C -2.494 173.367 176.300 -0.732 0.000 1.072 134 R CA -1.498 53.974 56.100 -1.047 0.000 0.980 134 R CB 0.043 29.959 30.300 -0.640 0.000 0.986 134 R HN 0.325 nan 8.270 nan 0.000 0.448 135 P HA -0.015 nan 4.420 nan 0.000 0.267 135 P C 0.188 177.293 177.300 -0.325 0.000 1.200 135 P CA 0.100 62.938 63.100 -0.437 0.000 0.772 135 P CB 0.921 32.402 31.700 -0.365 0.000 0.855 136 T N -0.809 113.634 114.554 -0.185 0.000 3.037 136 T HA 0.101 4.463 4.350 0.021 0.000 0.251 136 T C 0.724 175.351 174.700 -0.122 0.000 1.079 136 T CA -0.159 61.853 62.100 -0.147 0.000 1.067 136 T CB -0.328 68.479 68.868 -0.101 0.000 0.948 136 T HN 0.137 nan 8.240 nan 0.000 0.496 137 L N 3.591 124.756 121.223 -0.095 0.000 2.540 137 L HA 0.263 4.615 4.340 0.021 0.000 0.276 137 L C 0.016 176.809 176.870 -0.128 0.000 1.212 137 L CA 0.027 54.826 54.840 -0.069 0.000 0.893 137 L CB 0.064 42.143 42.059 0.033 0.000 1.138 137 L HN 0.128 nan 8.230 nan 0.000 0.491 138 S N 6.744 122.385 115.700 -0.097 0.000 2.546 138 S HA 0.127 4.609 4.470 0.021 0.000 0.290 138 S C -2.158 172.359 174.600 -0.138 0.000 1.262 138 S CA -0.622 57.514 58.200 -0.107 0.000 1.083 138 S CB -0.178 62.978 63.200 -0.073 0.000 0.859 138 S HN 0.554 nan 8.310 nan 0.000 0.495 139 P HA 0.180 nan 4.420 nan 0.000 0.265 139 P C -0.542 176.676 177.300 -0.136 0.000 1.193 139 P CA 0.073 63.049 63.100 -0.206 0.000 0.765 139 P CB 0.604 32.195 31.700 -0.182 0.000 0.823 140 S N 3.009 118.628 115.700 -0.134 0.000 2.543 140 S HA 0.461 4.944 4.470 0.021 0.000 0.273 140 S C -2.309 172.254 174.600 -0.061 0.000 1.152 140 S CA -1.439 56.715 58.200 -0.076 0.000 0.910 140 S CB 1.166 64.338 63.200 -0.048 0.000 1.105 140 S HN 0.059 nan 8.310 nan 0.000 0.465 141 P HA -0.013 nan 4.420 nan 0.000 0.219 141 P C 0.929 178.229 177.300 -0.001 0.000 1.146 141 P CA 0.943 64.034 63.100 -0.016 0.000 0.808 141 P CB 0.065 31.762 31.700 -0.005 0.000 0.779 142 R N -0.761 119.736 120.500 -0.004 0.000 2.276 142 R HA 0.075 4.428 4.340 0.021 0.000 0.203 142 R C 1.520 177.836 176.300 0.025 0.000 1.017 142 R CA 0.519 56.621 56.100 0.002 0.000 1.010 142 R CB -0.169 30.128 30.300 -0.006 0.000 0.900 142 R HN 0.210 nan 8.270 nan 0.000 0.469 143 R N 0.524 121.053 120.500 0.048 0.000 2.515 143 R HA 0.114 4.467 4.340 0.021 0.000 0.294 143 R C -0.090 176.380 176.300 0.283 0.000 1.021 143 R CA -0.063 56.120 56.100 0.139 0.000 1.081 143 R CB 0.461 30.847 30.300 0.142 0.000 1.263 143 R HN 0.205 nan 8.270 nan 0.000 0.557 144 Q N 0.976 120.874 119.800 0.164 0.000 2.299 144 Q HA 0.299 4.652 4.340 0.021 0.000 0.246 144 Q C -0.133 175.940 176.000 0.122 0.000 0.935 144 Q CA -0.296 55.625 55.803 0.197 0.000 0.887 144 Q CB 1.930 30.714 28.738 0.077 0.000 1.223 144 Q HN 0.037 nan 8.270 nan 0.000 0.439 145 V N -2.258 117.724 119.914 0.113 0.000 3.074 145 V HA 0.970 5.102 4.120 0.021 0.000 0.314 145 V C -1.121 174.905 176.094 -0.113 0.000 1.117 145 V CA -1.073 61.212 62.300 -0.024 0.000 1.014 145 V CB 1.791 33.590 31.823 -0.040 0.000 1.057 145 V HN 0.800 nan 8.190 nan 0.000 0.438 146 A N 1.913 124.626 122.820 -0.178 0.000 2.355 146 A HA 0.842 5.174 4.320 0.021 0.000 0.317 146 A C -0.759 176.805 177.584 -0.033 0.000 1.094 146 A CA -0.701 51.192 52.037 -0.241 0.000 0.764 146 A CB 1.761 20.421 19.000 -0.566 0.000 1.230 146 A HN 1.304 nan 8.150 nan 0.000 0.448 147 V N 3.692 123.637 119.914 0.052 0.000 2.364 147 V HA 0.328 4.460 4.120 0.021 0.000 0.272 147 V C -0.385 175.891 176.094 0.303 0.000 1.036 147 V CA -0.063 62.332 62.300 0.159 0.000 0.880 147 V CB 0.785 32.725 31.823 0.195 0.000 0.991 147 V HN 0.689 nan 8.190 nan 0.000 0.460 148 L N 4.828 126.158 121.223 0.178 0.000 2.318 148 L HA 0.470 4.823 4.340 0.021 0.000 0.277 148 L C 0.188 177.103 176.870 0.076 0.000 1.008 148 L CA -0.548 54.406 54.840 0.190 0.000 0.846 148 L CB 1.237 43.387 42.059 0.151 0.000 1.220 148 L HN 0.516 nan 8.230 nan 0.000 0.423 149 N N 4.672 123.427 118.700 0.090 0.000 2.416 149 N HA 0.186 4.938 4.740 0.021 0.000 0.271 149 N C -0.650 174.797 175.510 -0.106 0.000 1.245 149 N CA 0.115 53.164 53.050 -0.002 0.000 0.940 149 N CB 0.449 38.932 38.487 -0.006 0.000 1.175 149 N HN 0.496 nan 8.380 nan 0.000 0.483 150 L N 5.129 126.223 121.223 -0.216 0.000 2.395 150 L HA 0.465 4.817 4.340 0.021 0.000 0.269 150 L C -1.602 175.009 176.870 -0.431 0.000 1.133 150 L CA -1.594 52.928 54.840 -0.530 0.000 0.812 150 L CB 1.015 42.822 42.059 -0.421 0.000 1.125 150 L HN 0.433 nan 8.230 nan 0.000 0.452 151 P HA 0.227 nan 4.420 nan 0.000 0.281 151 P C -1.180 176.077 177.300 -0.072 0.000 1.281 151 P CA -0.963 61.969 63.100 -0.280 0.000 0.811 151 P CB 0.693 32.206 31.700 -0.311 0.000 1.154 152 R N -0.438 120.060 120.500 -0.003 0.000 2.679 152 R HA 0.164 4.516 4.340 0.021 0.000 0.268 152 R C 0.080 176.430 176.300 0.082 0.000 1.044 152 R CA 0.273 56.402 56.100 0.048 0.000 1.105 152 R CB -0.797 29.529 30.300 0.043 0.000 0.989 152 R HN 0.477 nan 8.270 nan 0.000 0.447 153 S N -0.227 115.528 115.700 0.092 0.000 3.261 153 S HA -0.220 4.263 4.470 0.021 0.000 0.287 153 S C -0.175 174.494 174.600 0.115 0.000 1.281 153 S CA 1.218 59.470 58.200 0.087 0.000 1.053 153 S CB -1.629 61.612 63.200 0.069 0.000 1.251 153 S HN 0.617 nan 8.310 nan 0.000 0.659 154 F N 2.872 122.803 119.950 -0.031 0.000 2.418 154 F HA 0.487 5.026 4.527 0.021 0.000 0.341 154 F C 0.385 176.183 175.800 -0.003 0.000 1.120 154 F CA -0.624 57.347 58.000 -0.049 0.000 1.232 154 F CB 0.676 39.599 39.000 -0.127 0.000 1.175 154 F HN 0.062 nan 8.300 nan 0.000 0.569 155 D N 6.076 126.025 120.400 -0.752 0.000 2.425 155 D HA 0.085 4.737 4.640 0.021 0.000 0.240 155 D C 0.823 176.623 176.300 -0.833 0.000 1.080 155 D CA -0.621 53.028 54.000 -0.585 0.000 0.836 155 D CB 0.618 41.140 40.800 -0.464 0.000 1.125 155 D HN 0.679 nan 8.370 nan 0.000 0.525 156 W N 3.458 124.584 121.300 -0.291 0.000 2.392 156 W HA -0.108 4.562 4.660 0.017 0.000 0.279 156 W C 0.709 177.171 176.519 -0.095 0.000 1.225 156 W CA 0.129 57.427 57.345 -0.079 0.000 1.233 156 W CB -1.109 28.400 29.460 0.082 0.000 1.122 156 W HN 0.160 nan 8.180 nan 0.000 0.561 157 V N 2.955 122.407 119.914 -0.770 0.000 2.546 157 V HA -0.366 3.766 4.120 0.021 0.000 0.254 157 V C 2.939 178.891 176.094 -0.236 0.000 1.076 157 V CA 2.817 64.756 62.300 -0.601 0.000 1.087 157 V CB -1.347 30.031 31.823 -0.742 0.000 0.674 157 V HN 0.418 nan 8.190 nan 0.000 0.470 158 S N -0.494 115.038 115.700 -0.280 0.000 2.507 158 S HA -0.085 4.397 4.470 0.021 0.000 0.235 158 S C 1.760 176.399 174.600 0.065 0.000 0.988 158 S CA 0.783 58.899 58.200 -0.139 0.000 0.944 158 S CB -0.334 62.723 63.200 -0.238 0.000 0.762 158 S HN 0.369 nan 8.310 nan 0.000 0.526 159 L N 1.042 122.363 121.223 0.163 0.000 2.201 159 L HA 0.326 4.678 4.340 0.021 0.000 0.212 159 L C 1.059 178.025 176.870 0.160 0.000 1.105 159 L CA 0.848 55.842 54.840 0.257 0.000 0.775 159 L CB -1.051 41.208 42.059 0.332 0.000 0.913 159 L HN 0.403 nan 8.230 nan 0.000 0.440 160 L N -0.604 120.688 121.223 0.115 0.000 2.464 160 L HA 0.157 4.510 4.340 0.021 0.000 0.264 160 L C 0.361 177.262 176.870 0.051 0.000 1.199 160 L CA -0.694 54.197 54.840 0.085 0.000 0.818 160 L CB 0.544 42.647 42.059 0.073 0.000 1.102 160 L HN -0.119 nan 8.230 nan 0.000 0.473 161 V N -0.169 119.767 119.914 0.038 0.000 2.872 161 V HA 0.039 4.171 4.120 0.021 0.000 0.307 161 V C -1.732 174.371 176.094 0.014 0.000 1.072 161 V CA -0.973 61.339 62.300 0.020 0.000 1.148 161 V CB 0.060 31.888 31.823 0.008 0.000 0.954 161 V HN 0.646 nan 8.190 nan 0.000 0.490 162 P HA -0.187 nan 4.420 nan 0.000 0.216 162 P C 1.612 178.913 177.300 0.002 0.000 1.150 162 P CA 1.918 65.020 63.100 0.004 0.000 0.843 162 P CB 0.189 31.892 31.700 0.005 0.000 0.787 163 E N -0.588 119.614 120.200 0.004 0.000 2.118 163 E HA -0.155 4.207 4.350 0.021 0.000 0.195 163 E C 1.654 178.258 176.600 0.006 0.000 0.992 163 E CA 1.546 57.948 56.400 0.004 0.000 0.804 163 E CB -0.326 29.377 29.700 0.004 0.000 0.741 163 E HN 0.109 nan 8.360 nan 0.000 0.458 164 S N 0.204 115.910 115.700 0.009 0.000 2.414 164 S HA -0.067 4.415 4.470 0.021 0.000 0.227 164 S C 1.806 176.408 174.600 0.003 0.000 1.022 164 S CA 0.586 58.794 58.200 0.013 0.000 0.958 164 S CB -0.050 63.166 63.200 0.027 0.000 0.797 164 S HN 0.323 nan 8.310 nan 0.000 0.493 165 Q N 1.001 120.796 119.800 -0.008 0.000 2.124 165 Q HA -0.137 4.216 4.340 0.021 0.000 0.202 165 Q C 1.933 177.921 176.000 -0.021 0.000 0.977 165 Q CA 1.131 56.915 55.803 -0.032 0.000 0.850 165 Q CB -0.187 28.528 28.738 -0.039 0.000 0.901 165 Q HN 0.621 nan 8.270 nan 0.000 0.429 166 E N 0.020 120.216 120.200 -0.007 0.000 2.077 166 E HA -0.153 4.209 4.350 0.021 0.000 0.193 166 E C 2.107 178.715 176.600 0.015 0.000 0.989 166 E CA 1.193 57.593 56.400 0.001 0.000 0.800 166 E CB 0.036 29.738 29.700 0.003 0.000 0.746 166 E HN 0.107 nan 8.360 nan 0.000 0.452 167 V N 1.427 121.352 119.914 0.017 0.000 2.287 167 V HA -0.279 3.853 4.120 0.021 0.000 0.248 167 V C 2.225 178.356 176.094 0.061 0.000 1.053 167 V CA 1.637 63.955 62.300 0.031 0.000 1.027 167 V CB -0.388 31.444 31.823 0.015 0.000 0.646 167 V HN 0.278 nan 8.190 nan 0.000 0.447 168 I N -0.565 120.031 120.570 0.043 0.000 2.252 168 I HA -0.155 4.027 4.170 0.021 0.000 0.245 168 I C 2.658 178.826 176.117 0.086 0.000 1.102 168 I CA 1.130 62.476 61.300 0.077 0.000 1.385 168 I CB -0.359 37.637 38.000 -0.007 0.000 1.064 168 I HN 0.280 nan 8.210 nan 0.000 0.414 169 E N 0.941 121.155 120.200 0.024 0.000 2.077 169 E HA -0.231 4.131 4.350 0.021 0.000 0.193 169 E C 2.334 178.946 176.600 0.019 0.000 0.989 169 E CA 1.727 58.128 56.400 0.002 0.000 0.800 169 E CB -0.361 29.328 29.700 -0.017 0.000 0.746 169 E HN 0.620 nan 8.360 nan 0.000 0.452 170 E N 0.625 120.853 120.200 0.047 0.000 2.077 170 E HA -0.181 4.181 4.350 0.021 0.000 0.193 170 E C 1.808 178.464 176.600 0.093 0.000 0.989 170 E CA 1.260 57.693 56.400 0.055 0.000 0.800 170 E CB -1.029 28.707 29.700 0.061 0.000 0.746 170 E HN 0.292 nan 8.360 nan 0.000 0.452 171 F N 1.368 121.309 119.950 -0.014 0.000 2.134 171 F HA -0.037 4.497 4.527 0.011 0.000 0.299 171 F C 2.365 178.159 175.800 -0.009 0.000 1.097 171 F CA 1.865 59.860 58.000 -0.008 0.000 1.264 171 F CB -0.149 38.847 39.000 -0.008 0.000 1.001 171 F HN 0.059 nan 8.300 nan 0.000 0.479 172 R N 0.084 120.464 120.500 -0.199 0.000 2.115 172 R HA 0.001 4.353 4.340 0.021 0.000 0.226 172 R C 2.483 178.661 176.300 -0.203 0.000 1.100 172 R CA 0.898 56.823 56.100 -0.291 0.000 0.980 172 R CB -0.720 29.499 30.300 -0.135 0.000 0.875 172 R HN 0.377 nan 8.270 nan 0.000 0.445 173 A N 0.951 123.702 122.820 -0.116 0.000 1.883 173 A HA -0.134 4.199 4.320 0.021 0.000 0.217 173 A C 2.402 179.929 177.584 -0.095 0.000 1.186 173 A CA 1.908 53.897 52.037 -0.080 0.000 0.624 173 A CB -1.328 17.648 19.000 -0.040 0.000 0.822 173 A HN 0.456 nan 8.150 nan 0.000 0.444 174 G N -0.309 108.427 108.800 -0.107 0.000 2.440 174 G HA2 -0.184 3.788 3.960 0.021 0.000 0.218 174 G HA3 -0.184 3.788 3.960 0.021 0.000 0.218 174 G C 1.562 176.379 174.900 -0.139 0.000 1.154 174 G CA 1.092 46.134 45.100 -0.098 0.000 0.767 174 G HN 0.444 nan 8.290 nan 0.000 0.552 175 L N -0.346 120.730 121.223 -0.244 0.000 2.056 175 L HA -0.029 4.323 4.340 0.021 0.000 0.207 175 L C 3.146 179.934 176.870 -0.135 0.000 1.078 175 L CA 0.981 55.685 54.840 -0.227 0.000 0.749 175 L CB -0.359 41.490 42.059 -0.350 0.000 0.901 175 L HN 0.149 nan 8.230 nan 0.000 0.433 176 R N 0.628 121.054 120.500 -0.124 0.000 2.152 176 R HA -0.171 4.182 4.340 0.021 0.000 0.232 176 R C 2.255 178.519 176.300 -0.060 0.000 1.117 176 R CA 1.270 57.322 56.100 -0.081 0.000 0.981 176 R CB -0.278 29.978 30.300 -0.072 0.000 0.870 176 R HN 0.452 nan 8.270 nan 0.000 0.451 177 K N 0.558 120.922 120.400 -0.060 0.000 2.283 177 K HA -0.112 4.221 4.320 0.021 0.000 0.202 177 K C 0.207 176.786 176.600 -0.036 0.000 1.048 177 K CA 1.564 57.826 56.287 -0.041 0.000 0.948 177 K CB 0.243 32.721 32.500 -0.036 0.000 0.742 177 K HN -0.003 nan 8.250 nan 0.000 0.458 178 D N 0.473 120.846 120.400 -0.044 0.000 2.388 178 D HA 0.124 4.776 4.640 0.021 0.000 0.221 178 D C 0.518 176.799 176.300 -0.032 0.000 1.133 178 D CA 0.609 54.589 54.000 -0.033 0.000 0.831 178 D CB 0.762 41.542 40.800 -0.033 0.000 0.962 178 D HN 0.492 nan 8.370 nan 0.000 0.502 179 G N 0.959 109.738 108.800 -0.035 0.000 2.160 179 G HA2 -0.284 3.688 3.960 0.021 0.000 0.251 179 G HA3 -0.284 3.688 3.960 0.021 0.000 0.251 179 G C 0.282 175.162 174.900 -0.034 0.000 1.008 179 G CA 0.479 45.560 45.100 -0.031 0.000 0.724 179 G HN 0.341 nan 8.290 nan 0.000 0.514 180 L N -1.398 119.796 121.223 -0.048 0.000 2.343 180 L HA 0.994 5.347 4.340 0.021 0.000 0.264 180 L C 0.981 177.811 176.870 -0.067 0.000 1.050 180 L CA -0.658 54.152 54.840 -0.049 0.000 0.956 180 L CB 1.675 43.701 42.059 -0.054 0.000 1.576 180 L HN 0.485 nan 8.230 nan 0.000 0.521 181 G N -0.471 108.290 108.800 -0.066 0.000 2.430 181 G HA2 0.499 4.471 3.960 0.021 0.000 0.300 181 G HA3 0.499 4.471 3.960 0.021 0.000 0.300 181 G C -2.325 172.552 174.900 -0.037 0.000 1.330 181 G CA -0.383 44.672 45.100 -0.076 0.000 0.813 181 G HN 0.291 nan 8.290 nan 0.000 0.487 182 L N 1.090 122.303 121.223 -0.016 0.000 2.400 182 L HA 0.440 4.792 4.340 0.021 0.000 0.261 182 L C -2.414 174.497 176.870 0.068 0.000 1.554 182 L CA -0.900 53.982 54.840 0.070 0.000 0.774 182 L CB 1.140 43.272 42.059 0.121 0.000 0.964 182 L HN 0.345 nan 8.230 nan 0.000 0.524 183 P HA 0.352 nan 4.420 nan 0.000 0.269 183 P C -0.718 176.628 177.300 0.077 0.000 1.217 183 P CA 0.089 63.211 63.100 0.036 0.000 0.783 183 P CB 0.504 32.231 31.700 0.044 0.000 0.898 184 T N -2.128 112.421 114.554 -0.008 0.000 2.841 184 T HA 0.566 4.928 4.350 0.021 0.000 0.283 184 T C 0.504 175.231 174.700 0.045 0.000 1.000 184 T CA -0.549 61.563 62.100 0.020 0.000 0.977 184 T CB 1.427 70.068 68.868 -0.379 0.000 0.979 184 T HN 0.420 nan 8.240 nan 0.000 0.446 185 S N 2.011 117.843 115.700 0.221 0.000 3.798 185 S HA 0.791 5.273 4.470 0.021 0.000 0.185 185 S C 0.241 175.046 174.600 0.341 0.000 0.882 185 S CA -0.173 58.151 58.200 0.208 0.000 1.488 185 S CB 0.411 63.738 63.200 0.211 0.000 0.639 185 S HN 1.076 nan 8.310 nan 0.000 0.687 186 T N 2.118 116.893 114.554 0.369 0.000 3.087 186 T HA 0.527 4.889 4.350 0.021 0.000 0.351 186 T C -3.222 171.632 174.700 0.256 0.000 1.520 186 T CA -1.139 61.200 62.100 0.398 0.000 1.111 186 T CB 1.511 70.613 68.868 0.389 0.000 1.353 186 T HN 0.427 nan 8.240 nan 0.000 0.481 187 P HA 0.363 nan 4.420 nan 0.000 0.275 187 P C 0.206 177.486 177.300 -0.034 0.000 1.266 187 P CA -0.076 63.014 63.100 -0.017 0.000 0.793 187 P CB 0.724 32.162 31.700 -0.436 0.000 1.074 188 D N -0.885 119.461 120.400 -0.090 0.000 2.178 188 D HA -0.002 4.650 4.640 0.021 0.000 0.202 188 D C 0.640 176.902 176.300 -0.064 0.000 0.974 188 D CA 1.315 55.298 54.000 -0.027 0.000 0.841 188 D CB 0.152 40.989 40.800 0.062 0.000 0.953 188 D HN 0.223 nan 8.370 nan 0.000 0.478 189 L N -0.956 120.161 121.223 -0.176 0.000 2.506 189 L HA 0.570 4.923 4.340 0.021 0.000 0.257 189 L C -2.097 174.622 176.870 -0.251 0.000 0.964 189 L CA -0.634 54.110 54.840 -0.159 0.000 0.836 189 L CB 2.101 44.104 42.059 -0.094 0.000 1.384 189 L HN -0.171 nan 8.230 nan 0.000 0.410 190 A N 3.620 126.345 122.820 -0.159 0.000 2.393 190 A HA 0.794 5.126 4.320 0.021 0.000 0.306 190 A C -1.545 175.984 177.584 -0.092 0.000 1.050 190 A CA -0.523 51.417 52.037 -0.161 0.000 0.724 190 A CB 2.012 20.967 19.000 -0.076 0.000 1.248 190 A HN 0.427 nan 8.150 nan 0.000 0.424 191 V N 2.753 122.607 119.914 -0.101 0.000 2.370 191 V HA 0.591 4.724 4.120 0.021 0.000 0.283 191 V C 0.059 176.151 176.094 -0.004 0.000 1.023 191 V CA -0.353 61.939 62.300 -0.013 0.000 0.857 191 V CB 1.049 32.909 31.823 0.061 0.000 0.985 191 V HN 1.097 nan 8.190 nan 0.000 0.443 192 V N 2.989 122.899 119.914 -0.006 0.000 2.914 192 V HA 0.706 4.839 4.120 0.021 0.000 0.314 192 V C -0.160 175.909 176.094 -0.042 0.000 1.084 192 V CA -0.993 61.298 62.300 -0.015 0.000 0.963 192 V CB 1.846 33.669 31.823 0.001 0.000 1.025 192 V HN 0.444 nan 8.190 nan 0.000 0.432 193 V N 3.721 123.615 119.914 -0.033 0.000 2.673 193 V HA 0.067 4.199 4.120 0.021 0.000 0.303 193 V C 0.572 176.615 176.094 -0.085 0.000 1.046 193 V CA 0.068 62.343 62.300 -0.042 0.000 1.126 193 V CB 0.691 32.499 31.823 -0.025 0.000 0.934 193 V HN 0.798 nan 8.190 nan 0.000 0.487 194 L N 8.936 130.090 121.223 -0.115 0.000 2.455 194 L HA 0.309 4.662 4.340 0.021 0.000 0.272 194 L C -2.078 174.719 176.870 -0.122 0.000 1.174 194 L CA -0.950 53.780 54.840 -0.182 0.000 0.869 194 L CB 0.450 42.377 42.059 -0.221 0.000 1.130 194 L HN 0.466 nan 8.230 nan 0.000 0.474 195 P HA -0.005 nan 4.420 nan 0.000 0.266 195 P C 0.299 177.486 177.300 -0.188 0.000 1.195 195 P CA 0.023 62.995 63.100 -0.213 0.000 0.768 195 P CB 0.498 31.949 31.700 -0.415 0.000 0.838 196 E N 2.571 122.687 120.200 -0.139 0.000 2.130 196 E HA -0.284 4.078 4.350 0.021 0.000 0.196 196 E C 1.074 177.626 176.600 -0.079 0.000 0.998 196 E CA 1.482 57.833 56.400 -0.081 0.000 0.806 196 E CB -0.020 29.643 29.700 -0.062 0.000 0.738 196 E HN 0.514 nan 8.360 nan 0.000 0.459 197 E N -0.546 119.541 120.200 -0.189 0.000 2.219 197 E HA -0.194 4.168 4.350 0.021 0.000 0.198 197 E C 1.292 177.929 176.600 0.062 0.000 0.998 197 E CA 1.101 57.394 56.400 -0.178 0.000 0.818 197 E CB -0.262 29.171 29.700 -0.445 0.000 0.741 197 E HN 0.456 nan 8.360 nan 0.000 0.477 198 F N 0.201 120.171 119.950 0.034 0.000 2.682 198 F HA 0.194 4.733 4.527 0.021 0.000 0.308 198 F C 1.655 177.501 175.800 0.078 0.000 1.093 198 F CA -0.524 57.528 58.000 0.086 0.000 1.244 198 F CB 0.465 39.498 39.000 0.055 0.000 1.052 198 F HN -0.122 nan 8.300 nan 0.000 0.573 199 Q N 0.293 120.203 119.800 0.184 0.000 2.482 199 Q HA -0.075 4.277 4.340 0.021 0.000 0.209 199 Q C 0.902 176.975 176.000 0.123 0.000 0.961 199 Q CA 0.490 56.361 55.803 0.115 0.000 0.945 199 Q CB -0.058 28.709 28.738 0.047 0.000 1.012 199 Q HN 0.147 nan 8.270 nan 0.000 0.515 200 N N 0.439 119.230 118.700 0.151 0.000 2.299 200 N HA 0.023 4.775 4.740 0.021 0.000 0.246 200 N C -1.510 174.086 175.510 0.144 0.000 1.254 200 N CA -0.017 53.106 53.050 0.122 0.000 0.879 200 N CB 0.698 39.236 38.487 0.085 0.000 1.214 200 N HN -0.024 nan 8.380 nan 0.000 0.510 201 D N 0.577 121.110 120.400 0.221 0.000 2.280 201 D HA 0.143 4.795 4.640 0.021 0.000 0.243 201 D C 0.812 177.210 176.300 0.164 0.000 1.129 201 D CA -0.058 54.056 54.000 0.191 0.000 0.848 201 D CB 1.332 42.276 40.800 0.240 0.000 1.107 201 D HN 0.221 nan 8.370 nan 0.000 0.471 202 E N 1.501 121.732 120.200 0.052 0.000 2.358 202 E HA -0.110 4.252 4.350 0.021 0.000 0.195 202 E C 1.949 178.526 176.600 -0.038 0.000 1.010 202 E CA 0.394 56.810 56.400 0.027 0.000 0.856 202 E CB -0.066 29.640 29.700 0.010 0.000 0.795 202 E HN 0.570 nan 8.360 nan 0.000 0.504 203 M N -1.145 118.351 119.600 -0.174 0.000 2.195 203 M HA -0.149 4.343 4.480 0.021 0.000 0.260 203 M C 1.293 177.409 176.300 -0.307 0.000 1.066 203 M CA 1.634 56.752 55.300 -0.303 0.000 1.089 203 M CB -0.652 31.631 32.600 -0.529 0.000 1.377 203 M HN 0.050 nan 8.290 nan 0.000 0.411 204 W N 1.203 122.475 121.300 -0.046 0.000 2.800 204 W HA 0.122 4.795 4.660 0.021 0.000 0.249 204 W C 1.772 178.199 176.519 -0.152 0.000 1.294 204 W CA -0.003 57.249 57.345 -0.154 0.000 1.402 204 W CB 0.018 29.415 29.460 -0.105 0.000 1.126 204 W HN 0.203 nan 8.180 nan 0.000 0.652 205 R N 0.283 120.836 120.500 0.088 0.000 2.437 205 R HA 0.145 4.497 4.340 0.021 0.000 0.257 205 R C -0.246 176.065 176.300 0.018 0.000 0.927 205 R CA 0.039 56.171 56.100 0.054 0.000 1.078 205 R CB 0.111 30.448 30.300 0.062 0.000 1.161 205 R HN 0.190 nan 8.270 nan 0.000 0.529 206 E N 2.162 122.370 120.200 0.013 0.000 2.146 206 E HA 0.116 4.479 4.350 0.021 0.000 0.282 206 E C -0.777 175.863 176.600 0.068 0.000 0.989 206 E CA -0.231 56.187 56.400 0.030 0.000 0.799 206 E CB 1.276 30.992 29.700 0.026 0.000 1.088 206 E HN 0.098 nan 8.360 nan 0.000 0.397 207 E N 3.159 123.375 120.200 0.026 0.000 2.316 207 E HA 0.139 4.501 4.350 0.021 0.000 0.275 207 E C 0.204 176.822 176.600 0.030 0.000 1.029 207 E CA -0.272 56.127 56.400 -0.001 0.000 0.871 207 E CB 0.677 30.326 29.700 -0.086 0.000 1.022 207 E HN 0.452 nan 8.360 nan 0.000 0.418 208 I N -0.708 119.895 120.570 0.055 0.000 2.581 208 I HA 0.301 4.483 4.170 0.021 0.000 0.288 208 I C 0.911 177.020 176.117 -0.012 0.000 1.047 208 I CA -0.390 60.913 61.300 0.005 0.000 1.374 208 I CB 1.347 39.311 38.000 -0.060 0.000 1.423 208 I HN 0.470 nan 8.210 nan 0.000 0.549 209 A N 3.945 126.763 122.820 -0.004 0.000 2.021 209 A HA 0.570 4.903 4.320 0.021 0.000 0.216 209 A C 1.102 178.703 177.584 0.029 0.000 1.163 209 A CA 0.870 52.917 52.037 0.017 0.000 0.676 209 A CB -0.552 18.456 19.000 0.013 0.000 0.818 209 A HN 1.165 nan 8.150 nan 0.000 0.453 210 G N -2.203 106.605 108.800 0.013 0.000 2.356 210 G HA2 0.424 4.396 3.960 0.021 0.000 0.294 210 G HA3 0.424 4.396 3.960 0.021 0.000 0.294 210 G C -0.957 173.949 174.900 0.010 0.000 1.423 210 G CA -0.862 44.263 45.100 0.041 0.000 0.806 210 G HN 0.156 nan 8.290 nan 0.000 0.527 211 L N 2.424 123.678 121.223 0.052 0.000 2.727 211 L HA 0.234 4.586 4.340 0.021 0.000 0.237 211 L C 1.565 178.451 176.870 0.026 0.000 1.370 211 L CA -0.266 54.583 54.840 0.016 0.000 1.248 211 L CB -0.787 41.297 42.059 0.040 0.000 1.556 211 L HN 0.734 nan 8.230 nan 0.000 0.420 212 T N -3.966 110.589 114.554 0.001 0.000 2.855 212 T HA -0.029 4.334 4.350 0.021 0.000 0.314 212 T C 1.302 175.988 174.700 -0.025 0.000 1.077 212 T CA -0.512 61.585 62.100 -0.005 0.000 1.095 212 T CB 1.325 70.182 68.868 -0.018 0.000 0.987 212 T HN 0.266 nan 8.240 nan 0.000 0.546 213 R N 1.923 122.413 120.500 -0.017 0.000 2.083 213 R HA 0.003 4.355 4.340 0.021 0.000 0.237 213 R C -0.854 175.414 176.300 -0.054 0.000 1.137 213 R CA 1.378 57.462 56.100 -0.027 0.000 0.951 213 R CB -1.937 28.354 30.300 -0.015 0.000 0.851 213 R HN 0.579 nan 8.270 nan 0.000 0.434 214 P HA -0.076 nan 4.420 nan 0.000 0.216 214 P C 0.439 177.668 177.300 -0.117 0.000 1.150 214 P CA 1.358 64.411 63.100 -0.077 0.000 0.837 214 P CB -0.101 31.560 31.700 -0.065 0.000 0.786 215 N N -0.953 117.672 118.700 -0.125 0.000 2.300 215 N HA -0.076 4.676 4.740 0.021 0.000 0.179 215 N C 1.751 177.118 175.510 -0.239 0.000 1.016 215 N CA 0.884 53.817 53.050 -0.194 0.000 0.876 215 N CB -0.484 37.902 38.487 -0.168 0.000 0.979 215 N HN 0.313 nan 8.380 nan 0.000 0.432 216 Q N 0.381 120.084 119.800 -0.161 0.000 2.061 216 Q HA -0.086 4.266 4.340 0.021 0.000 0.204 216 Q C 1.880 177.784 176.000 -0.161 0.000 0.984 216 Q CA 1.168 56.881 55.803 -0.150 0.000 0.846 216 Q CB -0.167 28.521 28.738 -0.082 0.000 0.902 216 Q HN 0.288 nan 8.270 nan 0.000 0.421 217 I N 0.279 120.769 120.570 -0.134 0.000 2.226 217 I HA -0.260 3.923 4.170 0.021 0.000 0.245 217 I C 2.164 178.179 176.117 -0.171 0.000 1.100 217 I CA 0.674 61.902 61.300 -0.120 0.000 1.374 217 I CB -0.342 37.604 38.000 -0.090 0.000 1.057 217 I HN 0.187 nan 8.210 nan 0.000 0.413 218 L N -0.051 121.033 121.223 -0.232 0.000 1.990 218 L HA -0.239 4.114 4.340 0.021 0.000 0.213 218 L C 2.232 178.836 176.870 -0.443 0.000 1.072 218 L CA 2.060 56.712 54.840 -0.314 0.000 0.755 218 L CB -0.629 41.213 42.059 -0.361 0.000 0.889 218 L HN 0.093 nan 8.230 nan 0.000 0.432 219 L N -0.440 120.424 121.223 -0.598 0.000 2.056 219 L HA -0.144 4.208 4.340 0.021 0.000 0.207 219 L C 2.803 179.533 176.870 -0.233 0.000 1.078 219 L CA 1.985 56.425 54.840 -0.667 0.000 0.749 219 L CB -1.306 40.363 42.059 -0.650 0.000 0.901 219 L HN 0.600 nan 8.230 nan 0.000 0.433 220 S N -1.569 114.040 115.700 -0.153 0.000 2.489 220 S HA 0.003 4.486 4.470 0.021 0.000 0.228 220 S C 1.859 176.509 174.600 0.084 0.000 0.995 220 S CA 0.647 58.837 58.200 -0.017 0.000 0.934 220 S CB -0.548 62.638 63.200 -0.024 0.000 0.771 220 S HN 0.358 nan 8.310 nan 0.000 0.522 221 G N 0.286 109.067 108.800 -0.033 0.000 2.986 221 G HA2 0.460 4.432 3.960 0.021 0.000 0.213 221 G HA3 0.460 4.432 3.960 0.021 0.000 0.213 221 G C 1.410 176.198 174.900 -0.188 0.000 1.156 221 G CA 0.287 45.314 45.100 -0.121 0.000 0.763 221 G HN 0.636 nan 8.290 nan 0.000 0.547 222 A N 1.279 124.102 122.820 0.004 0.000 1.948 222 A HA -0.125 4.207 4.320 0.021 0.000 0.220 222 A C 2.163 179.851 177.584 0.174 0.000 1.177 222 A CA 1.838 53.989 52.037 0.190 0.000 0.636 222 A CB -0.830 18.486 19.000 0.527 0.000 0.815 222 A HN 0.776 nan 8.150 nan 0.000 0.449 223 Y N -0.268 120.106 120.300 0.123 0.000 2.256 223 Y HA -0.222 4.341 4.550 0.021 0.000 0.288 223 Y C 2.060 178.034 175.900 0.124 0.000 1.155 223 Y CA 1.553 59.693 58.100 0.067 0.000 1.203 223 Y CB -0.952 37.403 38.460 -0.176 0.000 0.980 223 Y HN 0.400 nan 8.280 nan 0.000 0.530 224 Q N 0.692 120.010 119.800 -0.803 0.000 2.234 224 Q HA -0.148 4.204 4.340 0.021 0.000 0.206 224 Q C 2.108 178.087 176.000 -0.036 0.000 0.980 224 Q CA 1.772 57.322 55.803 -0.421 0.000 0.869 224 Q CB -0.201 28.241 28.738 -0.492 0.000 0.912 224 Q HN 0.640 nan 8.270 nan 0.000 0.436 225 R N -0.290 120.235 120.500 0.042 0.000 2.189 225 R HA -0.036 4.316 4.340 0.021 0.000 0.218 225 R C 1.290 177.803 176.300 0.354 0.000 1.074 225 R CA 0.664 56.870 56.100 0.177 0.000 0.991 225 R CB 0.097 30.503 30.300 0.176 0.000 0.883 225 R HN 0.127 nan 8.270 nan 0.000 0.457 226 L N 0.337 121.743 121.223 0.306 0.000 2.638 226 L HA 0.115 4.467 4.340 0.021 0.000 0.232 226 L C 0.442 177.456 176.870 0.240 0.000 1.099 226 L CA 0.387 55.409 54.840 0.302 0.000 0.883 226 L CB 0.051 42.245 42.059 0.225 0.000 1.136 226 L HN 0.007 nan 8.230 nan 0.000 0.492 227 Q N 0.543 120.497 119.800 0.256 0.000 2.269 227 Q HA 0.236 4.588 4.340 0.021 0.000 0.300 227 Q C 1.198 177.300 176.000 0.169 0.000 1.070 227 Q CA 1.021 56.977 55.803 0.255 0.000 0.957 227 Q CB 0.141 29.051 28.738 0.287 0.000 1.131 227 Q HN 0.421 nan 8.270 nan 0.000 0.377 228 G N 3.025 111.906 108.800 0.135 0.000 2.153 228 G HA2 -0.327 3.646 3.960 0.021 0.000 0.252 228 G HA3 -0.327 3.646 3.960 0.021 0.000 0.252 228 G C 0.453 175.386 174.900 0.055 0.000 0.994 228 G CA 0.545 45.693 45.100 0.081 0.000 0.698 228 G HN 0.727 nan 8.290 nan 0.000 0.521 229 R N -1.341 119.193 120.500 0.057 0.000 2.521 229 R HA 0.336 4.688 4.340 0.021 0.000 0.289 229 R C 0.370 176.663 176.300 -0.011 0.000 0.936 229 R CA -0.012 56.085 56.100 -0.004 0.000 1.089 229 R CB 1.199 31.470 30.300 -0.049 0.000 1.348 229 R HN 0.285 nan 8.270 nan 0.000 0.536 230 V N 2.906 122.841 119.914 0.034 0.000 2.465 230 V HA 0.144 4.276 4.120 0.021 0.000 0.279 230 V C 0.327 176.441 176.094 0.033 0.000 1.045 230 V CA -0.675 61.644 62.300 0.032 0.000 0.938 230 V CB 1.577 33.442 31.823 0.071 0.000 0.986 230 V HN 0.100 nan 8.190 nan 0.000 0.467 231 Q N 5.245 125.053 119.800 0.014 0.000 2.373 231 Q HA 0.198 4.550 4.340 0.021 0.000 0.255 231 Q C -1.590 174.430 176.000 0.034 0.000 0.980 231 Q CA -1.780 54.033 55.803 0.017 0.000 0.882 231 Q CB 0.898 29.636 28.738 0.000 0.000 1.249 231 Q HN 0.393 nan 8.270 nan 0.000 0.438 232 P HA -0.151 nan 4.420 nan 0.000 0.216 232 P C 0.983 178.300 177.300 0.027 0.000 1.153 232 P CA 1.655 64.788 63.100 0.055 0.000 0.858 232 P CB 0.127 31.855 31.700 0.046 0.000 0.789 233 G N -0.681 108.126 108.800 0.011 0.000 2.848 233 G HA2 -0.154 3.819 3.960 0.021 0.000 0.208 233 G HA3 -0.154 3.819 3.960 0.021 0.000 0.208 233 G C 1.135 176.031 174.900 -0.006 0.000 1.152 233 G CA 0.167 45.266 45.100 -0.002 0.000 0.789 233 G HN 0.315 nan 8.290 nan 0.000 0.531 234 E N -0.436 119.764 120.200 0.000 0.000 2.474 234 E HA 0.199 4.561 4.350 0.021 0.000 0.195 234 E C 0.213 176.811 176.600 -0.002 0.000 1.039 234 E CA -0.361 56.036 56.400 -0.005 0.000 0.881 234 E CB 0.416 30.112 29.700 -0.007 0.000 0.970 234 E HN 0.365 nan 8.360 nan 0.000 0.486 235 I N 1.837 122.405 120.570 -0.003 0.000 2.311 235 I HA 0.001 4.183 4.170 0.021 0.000 0.297 235 I C 0.816 176.912 176.117 -0.035 0.000 1.131 235 I CA 0.052 61.339 61.300 -0.022 0.000 1.289 235 I CB 0.983 38.956 38.000 -0.045 0.000 1.446 235 I HN 0.011 nan 8.210 nan 0.000 0.524 236 S N 5.759 121.454 115.700 -0.008 0.000 2.470 236 S HA 0.184 4.667 4.470 0.021 0.000 0.222 236 S C 0.133 174.802 174.600 0.114 0.000 1.024 236 S CA 0.156 58.389 58.200 0.055 0.000 0.931 236 S CB 0.205 63.451 63.200 0.076 0.000 0.791 236 S HN 0.504 nan 8.310 nan 0.000 0.513 237 L N 0.358 121.562 121.223 -0.032 0.000 2.592 237 L HA 0.690 5.043 4.340 0.021 0.000 0.258 237 L C -1.807 174.847 176.870 -0.360 0.000 0.926 237 L CA -0.406 54.311 54.840 -0.204 0.000 0.885 237 L CB 1.278 43.144 42.059 -0.321 0.000 1.380 237 L HN -0.037 nan 8.230 nan 0.000 0.415 238 A N 4.046 126.536 122.820 -0.550 0.000 2.342 238 A HA 0.904 5.237 4.320 0.021 0.000 0.323 238 A C -1.428 175.535 177.584 -1.036 0.000 1.125 238 A CA -0.551 50.974 52.037 -0.853 0.000 0.785 238 A CB 1.717 19.975 19.000 -1.236 0.000 1.221 238 A HN 0.592 nan 8.150 nan 0.000 0.463 239 V N 0.978 120.327 119.914 -0.941 0.000 2.656 239 V HA 0.754 4.886 4.120 0.021 0.000 0.307 239 V C 0.194 175.763 176.094 -0.875 0.000 1.051 239 V CA -0.367 61.351 62.300 -0.971 0.000 0.893 239 V CB 1.763 32.885 31.823 -1.169 0.000 0.999 239 V HN 1.282 nan 8.190 nan 0.000 0.426 240 A N 4.147 126.574 122.820 -0.655 0.000 2.318 240 A HA 0.885 5.217 4.320 0.021 0.000 0.317 240 A C -1.116 176.175 177.584 -0.489 0.000 1.159 240 A CA -0.320 51.490 52.037 -0.379 0.000 0.799 240 A CB 0.471 19.491 19.000 0.032 0.000 1.194 240 A HN 0.589 nan 8.150 nan 0.000 0.479 241 F N 1.534 121.426 119.950 -0.097 0.000 2.410 241 F HA 0.514 5.054 4.527 0.022 0.000 0.349 241 F C 0.594 176.510 175.800 0.194 0.000 1.117 241 F CA -0.037 57.943 58.000 -0.033 0.000 1.104 241 F CB 1.866 40.659 39.000 -0.345 0.000 1.122 241 F HN 0.426 nan 8.300 nan 0.000 0.483 242 K N 3.113 123.838 120.400 0.542 0.000 2.640 242 K HA 0.271 4.603 4.320 0.021 0.000 0.245 242 K C 0.699 177.496 176.600 0.329 0.000 0.962 242 K CA -0.750 55.761 56.287 0.375 0.000 0.896 242 K CB 2.225 34.852 32.500 0.212 0.000 1.147 242 K HN 0.567 nan 8.250 nan 0.000 0.445 243 R N 1.016 121.637 120.500 0.201 0.000 2.091 243 R HA -0.090 4.262 4.340 0.021 0.000 0.238 243 R C 0.610 176.780 176.300 -0.216 0.000 1.136 243 R CA 1.804 57.718 56.100 -0.309 0.000 0.959 243 R CB 0.190 30.353 30.300 -0.229 0.000 0.856 243 R HN 0.690 nan 8.270 nan 0.000 0.437 244 S N -1.357 114.308 115.700 -0.057 0.000 2.667 244 S HA 0.562 5.045 4.470 0.021 0.000 0.292 244 S C -0.613 173.993 174.600 0.011 0.000 1.126 244 S CA -1.127 57.051 58.200 -0.036 0.000 0.881 244 S CB 2.073 65.253 63.200 -0.033 0.000 1.132 244 S HN 0.073 nan 8.310 nan 0.000 0.492 245 L N 1.072 122.297 121.223 0.004 0.000 2.342 245 L HA 0.724 5.076 4.340 0.021 0.000 0.271 245 L C -0.063 176.810 176.870 0.004 0.000 1.008 245 L CA -1.007 53.839 54.840 0.008 0.000 0.818 245 L CB 1.714 43.765 42.059 -0.014 0.000 1.296 245 L HN 0.602 nan 8.230 nan 0.000 0.427 246 R N 0.026 120.531 120.500 0.008 0.000 2.837 246 R HA 0.285 4.637 4.340 0.021 0.000 0.271 246 R C 0.792 177.095 176.300 0.005 0.000 0.993 246 R CA -0.381 55.725 56.100 0.011 0.000 0.931 246 R CB 1.899 32.213 30.300 0.023 0.000 1.206 246 R HN 0.777 nan 8.270 nan 0.000 0.474 247 S N 0.037 115.745 115.700 0.013 0.000 2.400 247 S HA -0.183 4.300 4.470 0.021 0.000 0.232 247 S C 1.047 175.709 174.600 0.104 0.000 1.025 247 S CA 1.765 59.980 58.200 0.024 0.000 0.993 247 S CB -0.192 63.031 63.200 0.039 0.000 0.808 247 S HN 0.711 nan 8.310 nan 0.000 0.478 248 D N 0.918 121.382 120.400 0.106 0.000 2.347 248 D HA -0.071 4.582 4.640 0.021 0.000 0.213 248 D C 1.371 177.778 176.300 0.178 0.000 0.985 248 D CA 0.235 54.331 54.000 0.159 0.000 0.879 248 D CB -0.387 40.463 40.800 0.083 0.000 0.919 248 D HN 0.443 nan 8.370 nan 0.000 0.526 249 R N 0.338 120.898 120.500 0.101 0.000 2.586 249 R HA 0.329 4.681 4.340 0.021 0.000 0.306 249 R C 1.247 177.573 176.300 0.044 0.000 1.079 249 R CA -0.139 56.012 56.100 0.085 0.000 1.083 249 R CB 0.370 30.710 30.300 0.066 0.000 1.306 249 R HN 0.216 nan 8.270 nan 0.000 0.567 250 L N -1.185 119.996 121.223 -0.070 0.000 2.513 250 L HA 0.119 4.472 4.340 0.021 0.000 0.222 250 L C 1.015 177.730 176.870 -0.258 0.000 1.096 250 L CA 0.513 55.185 54.840 -0.281 0.000 0.857 250 L CB 0.050 41.644 42.059 -0.776 0.000 1.026 250 L HN 0.186 nan 8.230 nan 0.000 0.469 251 Y N -0.540 119.796 120.300 0.060 0.000 2.517 251 Y HA -0.028 4.535 4.550 0.021 0.000 0.281 251 Y C 2.733 178.698 175.900 0.108 0.000 1.125 251 Y CA 0.316 58.458 58.100 0.070 0.000 1.283 251 Y CB 0.019 38.498 38.460 0.030 0.000 1.042 251 Y HN 0.125 nan 8.280 nan 0.000 0.547 252 Q N 1.185 121.106 119.800 0.202 0.000 2.050 252 Q HA -0.135 4.218 4.340 0.021 0.000 0.202 252 Q C -0.937 175.140 176.000 0.128 0.000 0.980 252 Q CA 1.690 57.603 55.803 0.183 0.000 0.840 252 Q CB -1.144 27.688 28.738 0.156 0.000 0.898 252 Q HN 0.294 nan 8.270 nan 0.000 0.424 253 P HA -0.105 nan 4.420 nan 0.000 0.217 253 P C 1.549 178.590 177.300 -0.432 0.000 1.151 253 P CA 0.677 63.656 63.100 -0.203 0.000 0.828 253 P CB -0.206 31.422 31.700 -0.121 0.000 0.788 254 L N -1.253 119.906 121.223 -0.105 0.000 2.017 254 L HA -0.169 4.183 4.340 0.021 0.000 0.208 254 L C 2.374 179.222 176.870 -0.035 0.000 1.073 254 L CA 1.876 56.688 54.840 -0.047 0.000 0.745 254 L CB -1.646 40.483 42.059 0.117 0.000 0.894 254 L HN -0.090 nan 8.230 nan 0.000 0.432 255 Y N 0.288 120.582 120.300 -0.009 0.000 2.163 255 Y HA -0.243 4.316 4.550 0.015 0.000 0.288 255 Y C 2.631 178.521 175.900 -0.016 0.000 1.136 255 Y CA 2.113 60.227 58.100 0.022 0.000 1.147 255 Y CB -0.198 38.306 38.460 0.073 0.000 0.987 255 Y HN 0.370 nan 8.280 nan 0.000 0.509 256 E N 0.360 120.529 120.200 -0.052 0.000 2.110 256 E HA -0.151 4.211 4.350 0.021 0.000 0.193 256 E C 2.202 178.669 176.600 -0.222 0.000 0.988 256 E CA 1.317 57.679 56.400 -0.063 0.000 0.804 256 E CB -0.526 29.259 29.700 0.142 0.000 0.745 256 E HN 0.510 nan 8.360 nan 0.000 0.458 257 A N 0.786 123.305 122.820 -0.501 0.000 1.902 257 A HA -0.214 4.118 4.320 0.021 0.000 0.217 257 A C 2.076 179.516 177.584 -0.240 0.000 1.181 257 A CA 1.622 53.375 52.037 -0.473 0.000 0.623 257 A CB -0.691 17.846 19.000 -0.770 0.000 0.818 257 A HN 0.272 nan 8.150 nan 0.000 0.443 258 N N 0.159 118.712 118.700 -0.244 0.000 2.069 258 N HA -0.148 4.604 4.740 0.021 0.000 0.191 258 N C 1.802 177.199 175.510 -0.187 0.000 1.031 258 N CA 1.845 54.794 53.050 -0.168 0.000 0.852 258 N CB -0.364 38.021 38.487 -0.170 0.000 1.018 258 N HN 0.284 nan 8.380 nan 0.000 0.423 259 V N 2.009 121.751 119.914 -0.287 0.000 2.343 259 V HA -0.201 3.931 4.120 0.021 0.000 0.247 259 V C 2.443 178.542 176.094 0.008 0.000 1.051 259 V CA 1.351 63.570 62.300 -0.135 0.000 1.036 259 V CB -0.422 31.339 31.823 -0.104 0.000 0.654 259 V HN 0.284 nan 8.190 nan 0.000 0.451 260 M N -0.756 118.817 119.600 -0.045 0.000 2.149 260 M HA -0.270 4.222 4.480 0.021 0.000 0.261 260 M C 2.348 178.541 176.300 -0.178 0.000 1.064 260 M CA 1.909 57.086 55.300 -0.205 0.000 1.102 260 M CB -0.497 31.807 32.600 -0.494 0.000 1.369 260 M HN 0.389 nan 8.290 nan 0.000 0.408 261 Q N 0.188 119.886 119.800 -0.171 0.000 2.079 261 Q HA -0.123 4.229 4.340 0.021 0.000 0.200 261 Q C 2.171 177.843 176.000 -0.546 0.000 0.974 261 Q CA 1.135 56.814 55.803 -0.206 0.000 0.840 261 Q CB -0.166 28.552 28.738 -0.032 0.000 0.898 261 Q HN 0.531 nan 8.270 nan 0.000 0.430 262 L N 0.465 121.361 121.223 -0.546 0.000 2.017 262 L HA -0.219 4.133 4.340 0.021 0.000 0.208 262 L C 2.025 178.605 176.870 -0.484 0.000 1.073 262 L CA 1.275 55.665 54.840 -0.750 0.000 0.745 262 L CB -0.066 41.830 42.059 -0.272 0.000 0.894 262 L HN 0.237 nan 8.230 nan 0.000 0.432 263 L N -1.042 120.068 121.223 -0.188 0.000 2.068 263 L HA -0.170 4.182 4.340 0.021 0.000 0.204 263 L C 2.440 179.288 176.870 -0.038 0.000 1.076 263 L CA 0.900 55.705 54.840 -0.058 0.000 0.753 263 L CB -0.416 41.750 42.059 0.177 0.000 0.910 263 L HN 0.275 nan 8.230 nan 0.000 0.439 264 L N -0.551 120.668 121.223 -0.006 0.000 2.044 264 L HA -0.138 4.214 4.340 0.021 0.000 0.205 264 L C 2.542 179.374 176.870 -0.063 0.000 1.075 264 L CA 1.294 56.130 54.840 -0.006 0.000 0.747 264 L CB -0.378 41.657 42.059 -0.039 0.000 0.903 264 L HN 0.245 nan 8.230 nan 0.000 0.435 265 E N -0.142 119.981 120.200 -0.127 0.000 2.051 265 E HA -0.093 4.269 4.350 0.021 0.000 0.189 265 E C 2.202 178.757 176.600 -0.074 0.000 0.979 265 E CA 0.986 57.343 56.400 -0.072 0.000 0.803 265 E CB -0.261 29.438 29.700 -0.003 0.000 0.761 265 E HN 0.495 nan 8.360 nan 0.000 0.451 266 G N 1.413 110.052 108.800 -0.268 0.000 2.395 266 G HA2 -0.175 3.797 3.960 0.021 0.000 0.214 266 G HA3 -0.175 3.797 3.960 0.021 0.000 0.214 266 G C 1.633 176.458 174.900 -0.126 0.000 1.177 266 G CA 0.375 45.387 45.100 -0.147 0.000 0.794 266 G HN -0.032 nan 8.290 nan 0.000 0.532 267 K N -0.138 120.149 120.400 -0.189 0.000 2.284 267 K HA 0.321 4.654 4.320 0.021 0.000 0.198 267 K C 1.902 178.454 176.600 -0.081 0.000 1.048 267 K CA 0.265 56.449 56.287 -0.171 0.000 0.987 267 K CB 0.204 32.552 32.500 -0.254 0.000 0.800 267 K HN 0.329 nan 8.250 nan 0.000 0.486 268 L N -0.493 120.697 121.223 -0.054 0.000 2.858 268 L HA 0.251 4.603 4.340 0.021 0.000 0.251 268 L C 0.641 177.506 176.870 -0.008 0.000 1.149 268 L CA 0.109 54.939 54.840 -0.017 0.000 0.955 268 L CB 0.442 42.507 42.059 0.010 0.000 1.289 268 L HN 0.261 nan 8.230 nan 0.000 0.542 269 G N 1.205 109.998 108.800 -0.011 0.000 2.198 269 G HA2 -0.290 3.682 3.960 0.021 0.000 0.260 269 G HA3 -0.290 3.682 3.960 0.021 0.000 0.260 269 G C 0.444 175.348 174.900 0.007 0.000 1.025 269 G CA 0.279 45.381 45.100 0.004 0.000 0.769 269 G HN 0.493 nan 8.290 nan 0.000 0.507 270 A N -0.012 122.808 122.820 0.000 0.000 2.366 270 A HA 0.740 5.072 4.320 0.021 0.000 0.249 270 A C -0.845 176.742 177.584 0.004 0.000 1.084 270 A CA -0.557 51.479 52.037 -0.001 0.000 0.794 270 A CB 0.322 19.316 19.000 -0.010 0.000 1.034 270 A HN 0.265 nan 8.150 nan 0.000 0.491 271 P HA 0.124 nan 4.420 nan 0.000 0.274 271 P C -0.369 176.923 177.300 -0.013 0.000 1.260 271 P CA -0.569 62.527 63.100 -0.006 0.000 0.793 271 P CB 0.297 31.983 31.700 -0.022 0.000 1.048 272 K N 0.655 121.035 120.400 -0.032 0.000 2.511 272 K HA -0.012 4.320 4.320 0.021 0.000 0.277 272 K C -0.806 175.768 176.600 -0.044 0.000 1.025 272 K CA 0.102 56.353 56.287 -0.061 0.000 1.112 272 K CB -0.211 32.154 32.500 -0.225 0.000 0.859 272 K HN 0.101 nan 8.250 nan 0.000 0.485 273 V N 5.625 125.522 119.914 -0.027 0.000 2.455 273 V HA 0.058 4.190 4.120 0.021 0.000 0.273 273 V C 0.120 176.209 176.094 -0.009 0.000 1.045 273 V CA -0.137 62.140 62.300 -0.037 0.000 0.976 273 V CB 1.070 32.851 31.823 -0.070 0.000 0.993 273 V HN 0.748 nan 8.190 nan 0.000 0.475 274 E N 5.014 125.211 120.200 -0.005 0.000 2.146 274 E HA 0.420 4.782 4.350 0.021 0.000 0.282 274 E C -1.006 175.567 176.600 -0.046 0.000 0.989 274 E CA -0.153 56.251 56.400 0.006 0.000 0.799 274 E CB 2.162 31.911 29.700 0.083 0.000 1.088 274 E HN 0.610 nan 8.360 nan 0.000 0.397 275 F N 2.766 122.604 119.950 -0.186 0.000 2.585 275 F HA 0.187 4.728 4.527 0.023 0.000 0.319 275 F C -0.435 175.214 175.800 -0.251 0.000 1.165 275 F CA -0.601 57.256 58.000 -0.239 0.000 0.949 275 F CB 1.373 40.243 39.000 -0.217 0.000 1.218 275 F HN 0.370 nan 8.300 nan 0.000 0.453 276 E N 4.352 124.559 120.200 0.013 0.000 2.359 276 E HA 0.723 5.085 4.350 0.021 0.000 0.266 276 E C -1.926 174.623 176.600 -0.084 0.000 0.920 276 E CA -1.089 55.282 56.400 -0.049 0.000 0.788 276 E CB 2.846 32.485 29.700 -0.103 0.000 1.279 276 E HN 0.308 nan 8.360 nan 0.000 0.438 277 V N 1.443 121.292 119.914 -0.109 0.000 2.495 277 V HA 0.312 4.444 4.120 0.021 0.000 0.298 277 V C -0.661 175.529 176.094 0.160 0.000 1.031 277 V CA -0.675 61.555 62.300 -0.117 0.000 0.871 277 V CB 1.363 32.970 31.823 -0.360 0.000 0.988 277 V HN 0.641 nan 8.190 nan 0.000 0.432 278 H N 1.916 120.961 119.070 -0.042 0.000 2.469 278 H HA 0.657 5.225 4.556 0.020 0.000 0.342 278 H C -0.361 175.193 175.328 0.377 0.000 1.115 278 H CA -0.383 55.783 56.048 0.198 0.000 1.204 278 H CB 2.300 32.242 29.762 0.301 0.000 1.492 278 H HN 0.635 nan 8.280 nan 0.000 0.499 279 T N 2.276 117.059 114.554 0.380 0.000 2.883 279 T HA 0.275 4.637 4.350 0.021 0.000 0.301 279 T C 0.472 175.183 174.700 0.017 0.000 1.158 279 T CA -0.611 61.621 62.100 0.221 0.000 1.007 279 T CB 1.291 70.213 68.868 0.089 0.000 1.186 279 T HN 0.502 nan 8.240 nan 0.000 0.499 280 L N 1.526 122.613 121.223 -0.227 0.000 2.590 280 L HA 0.547 4.899 4.340 0.021 0.000 0.227 280 L C 0.918 177.728 176.870 -0.101 0.000 1.099 280 L CA -0.012 54.708 54.840 -0.201 0.000 0.872 280 L CB 0.439 42.271 42.059 -0.378 0.000 1.088 280 L HN 0.684 nan 8.230 nan 0.000 0.479 281 A N 0.192 122.965 122.820 -0.078 0.000 3.005 281 A HA 0.423 4.756 4.320 0.021 0.000 0.308 281 A C -2.150 175.429 177.584 -0.007 0.000 1.173 281 A CA -0.607 51.410 52.037 -0.032 0.000 0.796 281 A CB 0.354 19.324 19.000 -0.049 0.000 1.325 281 A HN -0.151 nan 8.150 nan 0.000 0.467 282 P HA -0.061 nan 4.420 nan 0.000 0.229 282 P C -0.120 177.198 177.300 0.030 0.000 1.160 282 P CA 0.767 63.870 63.100 0.005 0.000 0.777 282 P CB 0.121 31.852 31.700 0.052 0.000 0.814 283 E N -0.213 120.017 120.200 0.050 0.000 2.271 283 E HA -0.157 4.205 4.350 0.021 0.000 0.223 283 E C 0.848 177.484 176.600 0.061 0.000 1.223 283 E CA 1.299 57.725 56.400 0.043 0.000 0.704 283 E CB -2.094 27.618 29.700 0.021 0.000 1.194 283 E HN 0.569 nan 8.360 nan 0.000 0.375 284 G N -1.093 107.769 108.800 0.102 0.000 2.422 284 G HA2 -0.120 3.853 3.960 0.021 0.000 0.607 284 G HA3 -0.120 3.853 3.960 0.021 0.000 0.607 284 G C 0.444 175.476 174.900 0.219 0.000 1.270 284 G CA 0.476 45.646 45.100 0.116 0.000 0.992 284 G HN 0.474 nan 8.290 nan 0.000 0.499 285 T N -2.341 112.331 114.554 0.196 0.000 3.040 285 T HA 0.117 4.479 4.350 0.021 0.000 0.250 285 T C 1.862 176.724 174.700 0.270 0.000 1.058 285 T CA 1.189 63.472 62.100 0.305 0.000 0.988 285 T CB -0.229 68.713 68.868 0.124 0.000 0.993 285 T HN 1.052 nan 8.240 nan 0.000 0.519 286 N N 3.065 121.845 118.700 0.133 0.000 2.094 286 N HA -0.123 4.629 4.740 0.021 0.000 0.191 286 N C 2.104 177.607 175.510 -0.011 0.000 1.023 286 N CA 1.345 54.427 53.050 0.054 0.000 0.857 286 N CB -0.607 37.890 38.487 0.017 0.000 1.013 286 N HN 0.426 nan 8.380 nan 0.000 0.426 287 A N -0.035 122.743 122.820 -0.070 0.000 1.930 287 A HA 0.013 4.345 4.320 0.021 0.000 0.217 287 A C 1.809 179.259 177.584 -0.224 0.000 1.175 287 A CA 0.876 52.746 52.037 -0.278 0.000 0.627 287 A CB -0.968 17.844 19.000 -0.313 0.000 0.815 287 A HN 0.358 nan 8.150 nan 0.000 0.443 288 F N -0.147 119.821 119.950 0.030 0.000 2.134 288 F HA -0.152 4.387 4.527 0.020 0.000 0.299 288 F C 2.422 178.253 175.800 0.052 0.000 1.097 288 F CA 1.507 59.560 58.000 0.088 0.000 1.264 288 F CB -0.683 38.361 39.000 0.073 0.000 1.001 288 F HN 0.026 nan 8.300 nan 0.000 0.479 289 V N -0.537 119.490 119.914 0.187 0.000 2.295 289 V HA -0.297 3.835 4.120 0.021 0.000 0.246 289 V C 2.289 178.399 176.094 0.026 0.000 1.049 289 V CA 2.398 64.756 62.300 0.097 0.000 1.024 289 V CB -1.154 30.709 31.823 0.068 0.000 0.648 289 V HN 0.375 nan 8.190 nan 0.000 0.447 290 T N -0.806 113.698 114.554 -0.083 0.000 2.699 290 T HA -0.230 4.132 4.350 0.021 0.000 0.268 290 T C 1.599 176.191 174.700 -0.180 0.000 1.036 290 T CA 1.916 63.890 62.100 -0.210 0.000 1.147 290 T CB -0.391 68.186 68.868 -0.484 0.000 0.862 290 T HN 0.475 nan 8.240 nan 0.000 0.446 291 Y N 1.416 121.690 120.300 -0.043 0.000 2.502 291 Y HA 0.199 4.761 4.550 0.019 0.000 0.295 291 Y C 1.937 177.844 175.900 0.011 0.000 1.193 291 Y CA -0.598 57.476 58.100 -0.044 0.000 1.295 291 Y CB -0.448 37.971 38.460 -0.070 0.000 1.059 291 Y HN 0.381 nan 8.280 nan 0.000 0.514 292 E N 0.035 120.328 120.200 0.156 0.000 2.489 292 E HA 0.169 4.531 4.350 0.021 0.000 0.193 292 E C 0.836 177.493 176.600 0.094 0.000 1.057 292 E CA -0.108 56.366 56.400 0.123 0.000 0.866 292 E CB 0.148 29.911 29.700 0.105 0.000 0.916 292 E HN 0.270 nan 8.360 nan 0.000 0.500 293 A N 1.590 124.464 122.820 0.091 0.000 2.520 293 A HA 0.374 4.706 4.320 0.021 0.000 0.245 293 A C 0.455 178.081 177.584 0.069 0.000 1.072 293 A CA 0.026 52.107 52.037 0.073 0.000 0.761 293 A CB 0.180 19.226 19.000 0.076 0.000 1.004 293 A HN 0.235 nan 8.150 nan 0.000 0.499 294 A N 2.787 125.639 122.820 0.054 0.000 2.483 294 A HA 0.439 4.771 4.320 0.021 0.000 0.238 294 A C 1.018 178.632 177.584 0.050 0.000 1.070 294 A CA 0.533 52.596 52.037 0.044 0.000 0.770 294 A CB -0.119 18.892 19.000 0.018 0.000 1.008 294 A HN 1.615 nan 8.150 nan 0.000 0.497 295 S N 1.342 117.077 115.700 0.058 0.000 2.575 295 S HA 0.089 4.572 4.470 0.021 0.000 0.295 295 S C 1.342 175.976 174.600 0.058 0.000 1.267 295 S CA -0.333 57.913 58.200 0.076 0.000 1.074 295 S CB -0.446 62.830 63.200 0.127 0.000 0.829 295 S HN 0.520 nan 8.310 nan 0.000 0.497 296 L N 4.955 126.225 121.223 0.077 0.000 2.017 296 L HA -0.100 4.252 4.340 0.021 0.000 0.208 296 L C 2.245 179.160 176.870 0.076 0.000 1.073 296 L CA 1.921 56.804 54.840 0.072 0.000 0.745 296 L CB -0.932 41.182 42.059 0.091 0.000 0.894 296 L HN 0.932 nan 8.230 nan 0.000 0.432 297 Y N 1.248 121.553 120.300 0.007 0.000 2.128 297 Y HA -0.197 4.363 4.550 0.017 0.000 0.284 297 Y C 2.316 178.219 175.900 0.005 0.000 1.154 297 Y CA 1.540 59.644 58.100 0.006 0.000 1.149 297 Y CB -0.939 37.518 38.460 -0.004 0.000 0.976 297 Y HN 0.047 nan 8.280 nan 0.000 0.505 298 G N 1.022 109.592 108.800 -0.383 0.000 2.440 298 G HA2 -0.261 3.711 3.960 0.021 0.000 0.218 298 G HA3 -0.261 3.711 3.960 0.021 0.000 0.218 298 G C 1.719 176.432 174.900 -0.313 0.000 1.154 298 G CA 1.365 46.181 45.100 -0.473 0.000 0.767 298 G HN 0.499 nan 8.290 nan 0.000 0.552 299 L N 0.548 121.672 121.223 -0.164 0.000 2.093 299 L HA -0.034 4.319 4.340 0.021 0.000 0.208 299 L C 3.430 180.232 176.870 -0.114 0.000 1.085 299 L CA 0.906 55.682 54.840 -0.108 0.000 0.755 299 L CB -0.404 41.627 42.059 -0.046 0.000 0.904 299 L HN 0.317 nan 8.230 nan 0.000 0.435 300 A N -0.312 122.439 122.820 -0.116 0.000 1.908 300 A HA -0.201 4.132 4.320 0.021 0.000 0.218 300 A C 2.211 179.726 177.584 -0.116 0.000 1.181 300 A CA 1.586 53.578 52.037 -0.075 0.000 0.627 300 A CB -0.316 18.678 19.000 -0.009 0.000 0.818 300 A HN 0.336 nan 8.150 nan 0.000 0.445 301 E N -1.320 118.733 120.200 -0.245 0.000 2.112 301 E HA 0.059 4.422 4.350 0.021 0.000 0.190 301 E C 1.445 177.955 176.600 -0.149 0.000 0.979 301 E CA 0.842 57.114 56.400 -0.212 0.000 0.814 301 E CB -0.599 28.885 29.700 -0.360 0.000 0.762 301 E HN 0.830 nan 8.360 nan 0.000 0.460 302 G N 2.700 111.402 108.800 -0.164 0.000 2.273 302 G HA2 -0.351 3.621 3.960 0.021 0.000 0.280 302 G HA3 -0.351 3.621 3.960 0.021 0.000 0.280 302 G C 0.189 175.030 174.900 -0.099 0.000 1.047 302 G CA 0.755 45.788 45.100 -0.112 0.000 0.869 302 G HN 0.169 nan 8.290 nan 0.000 0.502 303 R N -0.190 120.238 120.500 -0.121 0.000 2.840 303 R HA 0.449 4.801 4.340 0.021 0.000 0.282 303 R C 2.297 178.549 176.300 -0.080 0.000 1.133 303 R CA 0.272 56.321 56.100 -0.085 0.000 1.208 303 R CB 0.066 30.320 30.300 -0.077 0.000 1.160 303 R HN 0.520 nan 8.270 nan 0.000 0.576 304 S N -0.280 115.386 115.700 -0.057 0.000 2.399 304 S HA -0.082 4.400 4.470 0.021 0.000 0.231 304 S C 0.733 175.283 174.600 -0.084 0.000 1.022 304 S CA 0.805 58.972 58.200 -0.054 0.000 0.983 304 S CB 0.092 63.273 63.200 -0.030 0.000 0.803 304 S HN 0.620 nan 8.310 nan 0.000 0.480 305 A N 1.318 124.068 122.820 -0.118 0.000 2.319 305 A HA 0.704 5.036 4.320 0.021 0.000 0.310 305 A C -0.729 176.622 177.584 -0.387 0.000 1.152 305 A CA -0.667 51.227 52.037 -0.239 0.000 0.783 305 A CB 1.663 20.543 19.000 -0.200 0.000 1.184 305 A HN 0.295 nan 8.150 nan 0.000 0.474 306 V N 4.754 124.436 119.914 -0.386 0.000 2.435 306 V HA 0.412 4.544 4.120 0.021 0.000 0.290 306 V C -0.132 175.714 176.094 -0.414 0.000 1.030 306 V CA -0.535 61.566 62.300 -0.331 0.000 0.881 306 V CB 1.093 32.815 31.823 -0.169 0.000 0.983 306 V HN 0.933 nan 8.190 nan 0.000 0.445 307 H N 3.065 122.141 119.070 0.010 0.000 2.676 307 H HA 0.574 5.142 4.556 0.021 0.000 0.352 307 H C -0.112 175.234 175.328 0.031 0.000 1.193 307 H CA -0.874 55.189 56.048 0.026 0.000 1.243 307 H CB 1.449 31.233 29.762 0.036 0.000 1.751 307 H HN 0.491 nan 8.280 nan 0.000 0.567 308 R N -0.208 120.397 120.500 0.175 0.000 2.641 308 R HA 0.237 4.589 4.340 0.021 0.000 0.269 308 R C 0.975 177.330 176.300 0.093 0.000 1.074 308 R CA 0.162 56.328 56.100 0.110 0.000 1.133 308 R CB 0.603 30.962 30.300 0.098 0.000 1.029 308 R HN 0.721 nan 8.270 nan 0.000 0.488 309 A N 3.267 126.121 122.820 0.056 0.000 1.873 309 A HA -0.013 4.320 4.320 0.021 0.000 0.215 309 A C 0.828 178.383 177.584 -0.049 0.000 1.186 309 A CA 0.970 53.008 52.037 0.001 0.000 0.616 309 A CB 0.066 19.051 19.000 -0.027 0.000 0.823 309 A HN 0.404 nan 8.150 nan 0.000 0.442 310 I N 0.530 121.078 120.570 -0.036 0.000 2.339 310 I HA 0.187 4.370 4.170 0.021 0.000 0.290 310 I C 1.541 177.653 176.117 -0.009 0.000 0.994 310 I CA -0.352 60.899 61.300 -0.083 0.000 1.191 310 I CB 1.318 39.195 38.000 -0.204 0.000 1.343 310 I HN 0.534 nan 8.210 nan 0.000 0.458 311 R N 4.977 125.477 120.500 0.001 0.000 2.115 311 R HA 0.072 4.425 4.340 0.021 0.000 0.230 311 R C 0.234 176.554 176.300 0.034 0.000 1.111 311 R CA 0.865 56.981 56.100 0.025 0.000 0.976 311 R CB 0.551 30.860 30.300 0.016 0.000 0.870 311 R HN 0.687 nan 8.270 nan 0.000 0.445 312 E N -0.201 120.002 120.200 0.004 0.000 2.388 312 E HA 0.228 4.590 4.350 0.021 0.000 0.282 312 E C -2.170 174.430 176.600 -0.000 0.000 1.026 312 E CA -0.803 55.627 56.400 0.049 0.000 0.820 312 E CB 1.487 31.224 29.700 0.061 0.000 1.226 312 E HN 0.073 nan 8.360 nan 0.000 0.432 313 L N 4.496 125.765 121.223 0.076 0.000 2.276 313 L HA 0.453 4.805 4.340 0.021 0.000 0.286 313 L C -1.685 175.299 176.870 0.191 0.000 1.024 313 L CA -0.423 54.425 54.840 0.014 0.000 0.826 313 L CB 0.565 42.539 42.059 -0.141 0.000 1.211 313 L HN 0.510 nan 8.230 nan 0.000 0.422 314 Y N 5.094 125.399 120.300 0.008 0.000 2.331 314 Y HA 0.626 5.188 4.550 0.020 0.000 0.338 314 Y C -0.973 174.936 175.900 0.015 0.000 0.992 314 Y CA -1.056 57.029 58.100 -0.025 0.000 1.121 314 Y CB 1.536 39.848 38.460 -0.247 0.000 1.184 314 Y HN 0.316 nan 8.280 nan 0.000 0.469 315 V N 9.345 129.036 119.914 -0.371 0.000 2.275 315 V HA 0.316 4.448 4.120 0.021 0.000 0.272 315 V C -2.254 173.447 176.094 -0.655 0.000 1.028 315 V CA -1.830 60.262 62.300 -0.347 0.000 0.810 315 V CB 0.705 32.516 31.823 -0.021 0.000 1.043 315 V HN 0.692 nan 8.190 nan 0.000 0.453 316 P HA 0.195 nan 4.420 nan 0.000 0.271 316 P C -2.088 175.146 177.300 -0.109 0.000 1.233 316 P CA -1.239 61.506 63.100 -0.592 0.000 0.764 316 P CB 1.268 32.786 31.700 -0.303 0.000 0.825 317 P HA -0.044 nan 4.420 nan 0.000 0.218 317 P C 0.379 177.745 177.300 0.109 0.000 1.152 317 P CA 1.321 64.453 63.100 0.054 0.000 0.826 317 P CB 0.335 32.070 31.700 0.058 0.000 0.790 318 T N -5.818 108.770 114.554 0.056 0.000 2.868 318 T HA 0.664 5.026 4.350 0.021 0.000 0.306 318 T C 0.941 175.540 174.700 -0.169 0.000 1.224 318 T CA -0.188 61.945 62.100 0.055 0.000 1.012 318 T CB 1.494 70.408 68.868 0.078 0.000 1.221 318 T HN -0.060 nan 8.240 nan 0.000 0.499 319 A N 0.969 123.674 122.820 -0.192 0.000 1.933 319 A HA 0.280 4.612 4.320 0.021 0.000 0.218 319 A C 2.517 180.045 177.584 -0.094 0.000 1.175 319 A CA 2.011 53.854 52.037 -0.323 0.000 0.628 319 A CB -1.429 17.554 19.000 -0.027 0.000 0.814 319 A HN 1.417 nan 8.150 nan 0.000 0.444 320 A N -0.114 122.728 122.820 0.037 0.000 1.902 320 A HA -0.204 4.129 4.320 0.021 0.000 0.217 320 A C 1.835 179.531 177.584 0.187 0.000 1.181 320 A CA 2.136 54.286 52.037 0.188 0.000 0.623 320 A CB -0.690 18.414 19.000 0.173 0.000 0.818 320 A HN 0.547 nan 8.150 nan 0.000 0.443 321 D N -0.752 119.715 120.400 0.112 0.000 2.117 321 D HA -0.145 4.507 4.640 0.021 0.000 0.197 321 D C 1.802 178.168 176.300 0.110 0.000 0.987 321 D CA 1.266 55.347 54.000 0.136 0.000 0.829 321 D CB -0.156 40.737 40.800 0.155 0.000 0.961 321 D HN 0.261 nan 8.370 nan 0.000 0.460 322 L N 0.515 121.778 121.223 0.065 0.000 2.012 322 L HA -0.099 4.254 4.340 0.021 0.000 0.210 322 L C 2.104 178.941 176.870 -0.054 0.000 1.073 322 L CA 2.331 57.204 54.840 0.054 0.000 0.748 322 L CB -1.077 40.950 42.059 -0.053 0.000 0.891 322 L HN 0.076 nan 8.230 nan 0.000 0.431 323 A N -0.222 122.518 122.820 -0.133 0.000 1.877 323 A HA -0.247 4.085 4.320 0.021 0.000 0.216 323 A C 2.565 179.897 177.584 -0.419 0.000 1.186 323 A CA 1.829 53.632 52.037 -0.389 0.000 0.620 323 A CB -0.767 17.853 19.000 -0.633 0.000 0.822 323 A HN 0.554 nan 8.150 nan 0.000 0.443 324 R N -0.378 120.057 120.500 -0.108 0.000 2.083 324 R HA -0.197 4.155 4.340 0.021 0.000 0.237 324 R C 2.439 178.793 176.300 0.089 0.000 1.137 324 R CA 1.951 58.136 56.100 0.141 0.000 0.951 324 R CB -0.383 30.066 30.300 0.247 0.000 0.851 324 R HN 0.546 nan 8.270 nan 0.000 0.434 325 R N -0.646 119.856 120.500 0.004 0.000 2.091 325 R HA -0.181 4.171 4.340 0.021 0.000 0.238 325 R C 2.219 178.541 176.300 0.036 0.000 1.136 325 R CA 1.776 57.846 56.100 -0.049 0.000 0.959 325 R CB -0.426 29.697 30.300 -0.295 0.000 0.856 325 R HN 0.262 nan 8.270 nan 0.000 0.437 326 F N 0.557 120.387 119.950 -0.200 0.000 2.146 326 F HA -0.106 4.434 4.527 0.020 0.000 0.298 326 F C 1.531 177.285 175.800 -0.076 0.000 1.096 326 F CA 0.979 58.871 58.000 -0.181 0.000 1.275 326 F CB -0.589 38.241 39.000 -0.282 0.000 1.008 326 F HN -0.078 nan 8.300 nan 0.000 0.480 327 F N 0.758 120.648 119.950 -0.100 0.000 2.095 327 F HA -0.148 4.391 4.527 0.021 0.000 0.298 327 F C 2.704 178.425 175.800 -0.132 0.000 1.104 327 F CA 1.275 59.188 58.000 -0.144 0.000 1.232 327 F CB -1.685 37.357 39.000 0.070 0.000 0.987 327 F HN 0.054 nan 8.300 nan 0.000 0.475 328 A N -0.654 122.256 122.820 0.150 0.000 1.933 328 A HA -0.213 4.119 4.320 0.021 0.000 0.218 328 A C 2.145 179.735 177.584 0.011 0.000 1.175 328 A CA 1.382 53.462 52.037 0.071 0.000 0.628 328 A CB -1.411 17.636 19.000 0.078 0.000 0.814 328 A HN 0.391 nan 8.150 nan 0.000 0.444 329 F N 0.518 120.409 119.950 -0.099 0.000 2.146 329 F HA -0.097 4.442 4.527 0.020 0.000 0.298 329 F C 1.807 177.469 175.800 -0.230 0.000 1.096 329 F CA 1.620 59.551 58.000 -0.116 0.000 1.275 329 F CB -0.224 38.757 39.000 -0.032 0.000 1.008 329 F HN 0.134 nan 8.300 nan 0.000 0.480 330 L N 0.257 121.196 121.223 -0.474 0.000 2.093 330 L HA -0.225 4.127 4.340 0.021 0.000 0.208 330 L C 2.205 178.665 176.870 -0.684 0.000 1.085 330 L CA 1.601 55.898 54.840 -0.905 0.000 0.755 330 L CB -0.943 40.132 42.059 -1.640 0.000 0.904 330 L HN 0.216 nan 8.230 nan 0.000 0.435 331 N N -0.042 118.461 118.700 -0.327 0.000 2.205 331 N HA -0.207 4.546 4.740 0.021 0.000 0.186 331 N C 1.727 177.189 175.510 -0.080 0.000 1.015 331 N CA 1.363 54.425 53.050 0.021 0.000 0.862 331 N CB 0.171 38.685 38.487 0.046 0.000 0.986 331 N HN 0.362 nan 8.380 nan 0.000 0.429 332 E N -0.868 119.198 120.200 -0.223 0.000 2.057 332 E HA -0.055 4.307 4.350 0.021 0.000 0.190 332 E C 1.931 178.351 176.600 -0.301 0.000 0.969 332 E CA 0.289 56.554 56.400 -0.225 0.000 0.812 332 E CB -0.036 29.530 29.700 -0.223 0.000 0.777 332 E HN 0.168 nan 8.360 nan 0.000 0.455 333 R N 0.928 121.093 120.500 -0.558 0.000 2.096 333 R HA -0.083 4.269 4.340 0.021 0.000 0.235 333 R C 1.938 178.061 176.300 -0.294 0.000 1.127 333 R CA 1.386 57.160 56.100 -0.543 0.000 0.968 333 R CB -0.122 29.568 30.300 -1.017 0.000 0.861 333 R HN 0.081 nan 8.270 nan 0.000 0.440 334 M N 0.424 119.879 119.600 -0.241 0.000 2.619 334 M HA 0.011 4.504 4.480 0.021 0.000 0.251 334 M C 1.587 177.879 176.300 -0.014 0.000 1.106 334 M CA 0.943 56.203 55.300 -0.066 0.000 1.086 334 M CB -0.580 32.083 32.600 0.105 0.000 1.465 334 M HN 0.292 nan 8.290 nan 0.000 0.506 335 E N 0.737 120.909 120.200 -0.047 0.000 2.265 335 E HA -0.136 4.226 4.350 0.021 0.000 0.196 335 E C 1.742 178.317 176.600 -0.041 0.000 0.996 335 E CA 0.720 57.098 56.400 -0.036 0.000 0.832 335 E CB 0.007 29.675 29.700 -0.053 0.000 0.756 335 E HN 0.492 nan 8.360 nan 0.000 0.491 336 L N 0.301 121.490 121.223 -0.058 0.000 2.465 336 L HA 0.023 4.376 4.340 0.021 0.000 0.224 336 L C 0.224 177.075 176.870 -0.032 0.000 1.145 336 L CA -0.063 54.748 54.840 -0.048 0.000 0.834 336 L CB 0.311 42.333 42.059 -0.061 0.000 0.944 336 L HN -0.056 nan 8.230 nan 0.000 0.451 337 V N 0.422 120.322 119.914 -0.023 0.000 2.407 337 V HA 0.108 4.240 4.120 0.021 0.000 0.278 337 V C 0.179 176.268 176.094 -0.008 0.000 1.037 337 V CA -0.766 61.528 62.300 -0.011 0.000 0.900 337 V CB 1.171 32.995 31.823 0.002 0.000 0.983 337 V HN 0.260 nan 8.190 nan 0.000 0.459 338 N N 3.224 121.917 118.700 -0.011 0.000 2.483 338 N HA 0.228 4.981 4.740 0.021 0.000 0.264 338 N C 0.769 176.272 175.510 -0.012 0.000 1.197 338 N CA 0.063 53.106 53.050 -0.013 0.000 0.927 338 N CB 0.927 39.406 38.487 -0.013 0.000 1.065 338 N HN 0.903 nan 8.380 nan 0.000 0.461 339 G N 0.000 108.791 108.800 -0.016 0.000 5.446 339 G HA2 0.000 3.972 3.960 0.021 0.000 0.244 339 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 339 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925