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 2q4e_1_A DATA FIRST_RESID 6 DATA SEQUENCE QIRIGVXGCA DIARKVSRAI HLAPNATISG VASRSLEKAK AFATANNYPE DATA SEQUENCE STKIHGSYES LLEDPEIDAL YVPLPTSLHV EWAIKAAEKG KHILLEKPVA DATA SEQUENCE XNVTEFDKIV DACEANGVQI XDGTXWVHNP RTALLKEFLS DSERFGQLKT DATA SEQUENCE VQSCFSFAGD EDFLKNDIRV KPGLDGLGAL GDAGWYAIRA TLLANNFELP DATA SEQUENCE KTVTAFPGAV LNEAGVILSC GASLSWEDGR TATIYCSFLA NLTXEITAIG DATA SEQUENCE TKGTLRVHDF IIPYKETEAS FTTSTKAWFN DLVTAWVSPP SEHTVKTELP DATA SEQUENCE QEACXVREFA RLVXXXXXXX XXXXXYWPSI SRKTQLVVDA VKESVDKNYQ DATA SEQUENCE QISLS 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.002 176.000 0.003 0.000 1.003 6 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 6 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 7 I N 4.262 124.834 120.570 0.004 0.000 2.505 7 I HA 0.139 4.303 4.170 -0.010 0.000 0.287 7 I C -0.156 175.980 176.117 0.031 0.000 1.104 7 I CA 0.528 61.837 61.300 0.014 0.000 1.387 7 I CB 0.426 38.431 38.000 0.007 0.000 1.404 7 I HN 0.285 nan 8.210 nan 0.000 0.528 8 R N 7.371 127.890 120.500 0.032 0.000 2.343 8 R HA 0.373 4.707 4.340 -0.010 0.000 0.326 8 R C -0.368 175.960 176.300 0.046 0.000 1.055 8 R CA -0.175 55.942 56.100 0.028 0.000 0.961 8 R CB 0.395 30.709 30.300 0.024 0.000 0.978 8 R HN 0.483 nan 8.270 nan 0.000 0.443 9 I N 1.548 122.137 120.570 0.033 0.000 2.359 9 I HA 0.289 4.453 4.170 -0.010 0.000 0.294 9 I C 0.789 176.915 176.117 0.014 0.000 0.987 9 I CA -0.529 60.801 61.300 0.049 0.000 1.225 9 I CB 1.948 39.972 38.000 0.039 0.000 1.366 9 I HN 0.596 nan 8.210 nan 0.000 0.466 10 G N 5.525 114.341 108.800 0.026 0.000 2.478 10 G HA2 0.581 4.534 3.960 -0.010 0.000 0.317 10 G HA3 0.581 4.534 3.960 -0.010 0.000 0.317 10 G C -0.475 174.424 174.900 -0.001 0.000 1.259 10 G CA -0.284 44.808 45.100 -0.014 0.000 0.933 10 G HN 0.341 nan 8.290 nan 0.000 0.478 14 C N 2.922 122.022 119.300 -0.334 0.000 2.865 14 C HA 0.634 5.088 4.460 -0.010 0.000 0.545 14 C C 1.471 176.231 174.990 -0.383 0.000 1.154 14 C CA -0.072 58.609 59.018 -0.561 0.000 1.375 14 C CB -1.937 25.576 27.740 -0.378 0.000 1.627 14 C HN 0.922 nan 8.230 nan 0.000 0.623 15 A N 0.779 123.404 122.820 -0.325 0.000 2.340 15 A HA 0.319 4.633 4.320 -0.010 0.000 0.268 15 A C 1.184 178.764 177.584 -0.006 0.000 1.100 15 A CA -0.125 51.831 52.037 -0.135 0.000 0.803 15 A CB 0.336 19.264 19.000 -0.121 0.000 1.043 15 A HN 0.628 nan 8.150 nan 0.000 0.488 16 D N 1.059 121.498 120.400 0.065 0.000 2.182 16 D HA -0.184 4.450 4.640 -0.010 0.000 0.201 16 D C 1.202 177.601 176.300 0.165 0.000 0.986 16 D CA 1.541 55.626 54.000 0.142 0.000 0.847 16 D CB -0.033 40.819 40.800 0.088 0.000 0.942 16 D HN 0.435 nan 8.370 nan 0.000 0.467 17 I N -0.145 120.504 120.570 0.132 0.000 3.334 17 I HA 0.119 4.283 4.170 -0.010 0.000 0.282 17 I C 1.705 177.965 176.117 0.239 0.000 1.313 17 I CA 0.470 61.866 61.300 0.160 0.000 1.396 17 I CB -0.452 37.638 38.000 0.151 0.000 1.054 17 I HN 0.061 nan 8.210 nan 0.000 0.495 18 A N 0.104 123.092 122.820 0.279 0.000 2.119 18 A HA -0.036 4.278 4.320 -0.010 0.000 0.216 18 A C 2.328 180.214 177.584 0.504 0.000 1.152 18 A CA 0.636 52.920 52.037 0.411 0.000 0.708 18 A CB -0.491 18.635 19.000 0.210 0.000 0.805 18 A HN 0.425 nan 8.150 nan 0.000 0.460 19 R N -0.327 120.418 120.500 0.408 0.000 2.115 19 R HA -0.054 4.280 4.340 -0.010 0.000 0.226 19 R C 2.162 178.549 176.300 0.145 0.000 1.100 19 R CA 1.422 57.656 56.100 0.223 0.000 0.980 19 R CB -0.134 30.229 30.300 0.105 0.000 0.875 19 R HN 0.547 nan 8.270 nan 0.000 0.445 20 K N 0.789 121.270 120.400 0.134 0.000 2.098 20 K HA -0.016 4.298 4.320 -0.010 0.000 0.203 20 K C 1.870 178.497 176.600 0.044 0.000 1.051 20 K CA 0.658 56.990 56.287 0.076 0.000 0.957 20 K CB 0.307 32.845 32.500 0.063 0.000 0.738 20 K HN -0.053 nan 8.250 nan 0.000 0.447 21 V N 1.261 121.197 119.914 0.036 0.000 2.515 21 V HA -0.184 3.930 4.120 -0.010 0.000 0.250 21 V C 2.089 178.148 176.094 -0.058 0.000 1.058 21 V CA 1.781 64.010 62.300 -0.117 0.000 1.064 21 V CB -0.207 31.373 31.823 -0.405 0.000 0.675 21 V HN 0.311 nan 8.190 nan 0.000 0.461 22 S N -0.063 115.690 115.700 0.088 0.000 2.383 22 S HA -0.283 4.180 4.470 -0.010 0.000 0.229 22 S C 2.088 176.727 174.600 0.065 0.000 1.030 22 S CA 2.050 60.308 58.200 0.096 0.000 1.002 22 S CB -0.377 62.983 63.200 0.267 0.000 0.829 22 S HN 0.589 nan 8.310 nan 0.000 0.467 23 R N 1.888 122.436 120.500 0.080 0.000 2.073 23 R HA -0.034 4.300 4.340 -0.010 0.000 0.234 23 R C 2.238 178.559 176.300 0.035 0.000 1.134 23 R CA 1.639 57.792 56.100 0.089 0.000 0.952 23 R CB -0.929 29.404 30.300 0.055 0.000 0.850 23 R HN 0.288 nan 8.270 nan 0.000 0.433 24 A N 1.061 123.866 122.820 -0.025 0.000 1.849 24 A HA -0.213 4.101 4.320 -0.010 0.000 0.217 24 A C 2.283 179.831 177.584 -0.060 0.000 1.202 24 A CA 2.083 54.077 52.037 -0.072 0.000 0.629 24 A CB -0.987 17.925 19.000 -0.146 0.000 0.834 24 A HN 0.415 nan 8.150 nan 0.000 0.447 25 I N -1.338 119.186 120.570 -0.077 0.000 2.091 25 I HA -0.410 3.753 4.170 -0.010 0.000 0.240 25 I C 2.532 178.665 176.117 0.027 0.000 1.046 25 I CA 2.268 63.537 61.300 -0.051 0.000 1.306 25 I CB -0.869 37.087 38.000 -0.074 0.000 1.018 25 I HN 0.644 nan 8.210 nan 0.000 0.404 26 H N 1.326 120.350 119.070 -0.075 0.000 2.257 26 H HA -0.236 4.314 4.556 -0.010 0.000 0.292 26 H C 2.400 177.702 175.328 -0.044 0.000 1.075 26 H CA 2.043 58.056 56.048 -0.058 0.000 1.212 26 H CB -0.123 29.612 29.762 -0.045 0.000 1.354 26 H HN 0.201 nan 8.280 nan 0.000 0.497 27 L N 0.793 121.960 121.223 -0.093 0.000 2.351 27 L HA -0.113 4.220 4.340 -0.010 0.000 0.220 27 L C 1.291 178.112 176.870 -0.081 0.000 1.127 27 L CA 0.288 55.028 54.840 -0.167 0.000 0.786 27 L CB -0.355 41.625 42.059 -0.130 0.000 0.914 27 L HN 0.297 nan 8.230 nan 0.000 0.443 28 A N 1.037 123.832 122.820 -0.042 0.000 2.410 28 A HA 0.225 4.538 4.320 -0.010 0.000 0.292 28 A C -1.091 176.483 177.584 -0.017 0.000 1.232 28 A CA -1.179 50.839 52.037 -0.032 0.000 0.893 28 A CB -0.194 18.786 19.000 -0.033 0.000 1.131 28 A HN 0.035 nan 8.150 nan 0.000 0.530 29 P HA -0.171 nan 4.420 nan 0.000 0.224 29 P C 0.395 177.692 177.300 -0.005 0.000 1.142 29 P CA 1.231 64.324 63.100 -0.012 0.000 0.778 29 P CB 0.089 31.779 31.700 -0.016 0.000 0.764 30 N N -0.643 118.053 118.700 -0.007 0.000 2.214 30 N HA 0.279 5.013 4.740 -0.010 0.000 0.214 30 N C -0.061 175.449 175.510 -0.001 0.000 1.132 30 N CA -0.433 52.613 53.050 -0.006 0.000 0.856 30 N CB 0.576 39.055 38.487 -0.013 0.000 1.020 30 N HN -0.018 nan 8.380 nan 0.000 0.509 31 A N -0.735 122.088 122.820 0.005 0.000 2.539 31 A HA 0.725 5.039 4.320 -0.010 0.000 0.296 31 A C -1.101 176.489 177.584 0.010 0.000 1.073 31 A CA -0.533 51.511 52.037 0.012 0.000 0.700 31 A CB 1.801 20.812 19.000 0.018 0.000 1.296 31 A HN 0.080 nan 8.150 nan 0.000 0.405 32 T N 0.897 115.451 114.554 -0.001 0.000 2.900 32 T HA 0.476 4.819 4.350 -0.010 0.000 0.303 32 T C -1.217 173.447 174.700 -0.060 0.000 1.142 32 T CA -0.366 61.720 62.100 -0.024 0.000 1.007 32 T CB 0.983 69.840 68.868 -0.019 0.000 1.156 32 T HN 0.853 nan 8.240 nan 0.000 0.490 33 I N 4.639 125.131 120.570 -0.131 0.000 2.278 33 I HA 0.332 4.496 4.170 -0.010 0.000 0.296 33 I C 0.842 176.861 176.117 -0.163 0.000 1.121 33 I CA 0.512 61.688 61.300 -0.205 0.000 1.267 33 I CB 0.286 38.020 38.000 -0.444 0.000 1.447 33 I HN 0.693 nan 8.210 nan 0.000 0.509 34 S N 5.247 120.898 115.700 -0.081 0.000 2.412 34 S HA 0.251 4.714 4.470 -0.010 0.000 0.223 34 S C 0.847 175.440 174.600 -0.011 0.000 1.048 34 S CA 0.364 58.543 58.200 -0.036 0.000 0.954 34 S CB 0.274 63.469 63.200 -0.008 0.000 0.840 34 S HN 0.748 nan 8.310 nan 0.000 0.503 35 G N 0.135 108.922 108.800 -0.021 0.000 2.630 35 G HA2 0.661 4.615 3.960 -0.010 0.000 0.296 35 G HA3 0.661 4.615 3.960 -0.010 0.000 0.296 35 G C -1.736 173.162 174.900 -0.002 0.000 1.285 35 G CA -0.609 44.475 45.100 -0.027 0.000 0.958 35 G HN 0.444 nan 8.290 nan 0.000 0.479 36 V N -0.851 119.055 119.914 -0.012 0.000 2.915 36 V HA 0.736 4.850 4.120 -0.010 0.000 0.282 36 V C -0.750 175.351 176.094 0.012 0.000 1.445 36 V CA 0.317 62.648 62.300 0.051 0.000 0.953 36 V CB 1.206 33.210 31.823 0.301 0.000 1.140 36 V HN 1.926 nan 8.190 nan 0.000 0.440 37 A N 4.260 127.064 122.820 -0.028 0.000 2.578 37 A HA 1.066 5.380 4.320 -0.010 0.000 0.255 37 A C -0.032 177.575 177.584 0.039 0.000 1.251 37 A CA -0.019 52.045 52.037 0.045 0.000 0.882 37 A CB 1.877 20.921 19.000 0.072 0.000 1.416 37 A HN 2.334 nan 8.150 nan 0.000 0.462 38 S N -2.586 113.169 115.700 0.091 0.000 2.688 38 S HA 0.304 4.767 4.470 -0.010 0.000 0.266 38 S C 0.168 174.703 174.600 -0.109 0.000 1.061 38 S CA -0.200 58.029 58.200 0.047 0.000 0.844 38 S CB 0.306 63.491 63.200 -0.025 0.000 1.103 38 S HN 0.644 nan 8.310 nan 0.000 0.471 39 R N 0.692 121.077 120.500 -0.192 0.000 2.148 39 R HA 0.089 4.423 4.340 -0.010 0.000 0.227 39 R C 0.242 176.445 176.300 -0.163 0.000 1.103 39 R CA 1.297 57.222 56.100 -0.290 0.000 0.983 39 R CB -0.095 30.062 30.300 -0.237 0.000 0.874 39 R HN 0.646 nan 8.270 nan 0.000 0.451 40 S N -0.305 115.337 115.700 -0.096 0.000 2.614 40 S HA 0.189 4.652 4.470 -0.010 0.000 0.288 40 S C 0.637 175.219 174.600 -0.030 0.000 1.137 40 S CA -0.987 57.178 58.200 -0.059 0.000 0.992 40 S CB 1.678 64.849 63.200 -0.048 0.000 1.026 40 S HN 0.285 nan 8.310 nan 0.000 0.486 41 L N 0.322 121.535 121.223 -0.015 0.000 2.450 41 L HA 0.070 4.404 4.340 -0.010 0.000 0.224 41 L C 2.065 178.939 176.870 0.008 0.000 1.149 41 L CA 1.457 56.302 54.840 0.009 0.000 0.816 41 L CB -0.498 41.568 42.059 0.012 0.000 0.932 41 L HN 0.889 nan 8.230 nan 0.000 0.449 42 E N 1.549 121.746 120.200 -0.004 0.000 2.031 42 E HA -0.310 4.034 4.350 -0.010 0.000 0.193 42 E C 2.211 178.814 176.600 0.005 0.000 0.994 42 E CA 1.684 58.083 56.400 -0.003 0.000 0.800 42 E CB -0.014 29.680 29.700 -0.010 0.000 0.752 42 E HN 0.634 nan 8.360 nan 0.000 0.447 43 K N -0.141 120.261 120.400 0.002 0.000 2.097 43 K HA -0.070 4.244 4.320 -0.010 0.000 0.205 43 K C 2.009 178.634 176.600 0.040 0.000 1.050 43 K CA 1.000 57.296 56.287 0.015 0.000 0.938 43 K CB -0.137 32.361 32.500 -0.005 0.000 0.718 43 K HN 0.169 nan 8.250 nan 0.000 0.442 44 A N 1.534 124.371 122.820 0.027 0.000 1.972 44 A HA -0.188 4.126 4.320 -0.010 0.000 0.219 44 A C 2.017 179.638 177.584 0.062 0.000 1.169 44 A CA 1.613 53.678 52.037 0.047 0.000 0.635 44 A CB -0.423 18.607 19.000 0.050 0.000 0.810 44 A HN 0.338 nan 8.150 nan 0.000 0.446 45 K N -0.299 120.124 120.400 0.039 0.000 2.025 45 K HA -0.054 4.259 4.320 -0.010 0.000 0.207 45 K C 2.177 178.776 176.600 -0.000 0.000 1.049 45 K CA 1.157 57.458 56.287 0.023 0.000 0.933 45 K CB -0.312 32.197 32.500 0.016 0.000 0.714 45 K HN 0.350 nan 8.250 nan 0.000 0.438 46 A N 0.677 123.502 122.820 0.009 0.000 1.898 46 A HA -0.146 4.168 4.320 -0.010 0.000 0.216 46 A C 1.986 179.545 177.584 -0.042 0.000 1.181 46 A CA 1.173 53.203 52.037 -0.012 0.000 0.620 46 A CB -0.766 18.238 19.000 0.006 0.000 0.819 46 A HN 0.490 nan 8.150 nan 0.000 0.442 47 F N 0.977 120.836 119.950 -0.151 0.000 2.102 47 F HA -0.072 4.450 4.527 -0.007 0.000 0.298 47 F C 2.517 178.064 175.800 -0.422 0.000 1.105 47 F CA 1.340 59.202 58.000 -0.231 0.000 1.239 47 F CB -0.337 38.534 39.000 -0.215 0.000 0.991 47 F HN 0.237 nan 8.300 nan 0.000 0.474 48 A N -0.753 121.885 122.820 -0.303 0.000 2.019 48 A HA -0.125 4.189 4.320 -0.010 0.000 0.219 48 A C 2.100 179.509 177.584 -0.292 0.000 1.164 48 A CA 2.067 53.788 52.037 -0.527 0.000 0.644 48 A CB -1.266 17.668 19.000 -0.111 0.000 0.805 48 A HN 0.463 nan 8.150 nan 0.000 0.449 49 T N 0.225 114.663 114.554 -0.193 0.000 2.623 49 T HA 0.062 4.406 4.350 -0.010 0.000 0.254 49 T C 2.352 176.954 174.700 -0.162 0.000 1.075 49 T CA 1.615 63.642 62.100 -0.121 0.000 1.177 49 T CB -0.737 68.083 68.868 -0.081 0.000 0.869 49 T HN 0.585 nan 8.240 nan 0.000 0.403 50 A N 2.135 124.834 122.820 -0.202 0.000 1.927 50 A HA -0.209 4.105 4.320 -0.010 0.000 0.220 50 A C 1.985 179.419 177.584 -0.250 0.000 1.185 50 A CA 2.115 54.029 52.037 -0.206 0.000 0.639 50 A CB -1.027 17.840 19.000 -0.221 0.000 0.820 50 A HN 0.521 nan 8.150 nan 0.000 0.451 51 N N -0.480 117.964 118.700 -0.427 0.000 2.571 51 N HA -0.047 4.687 4.740 -0.010 0.000 0.189 51 N C 0.518 176.011 175.510 -0.029 0.000 1.154 51 N CA 0.819 53.660 53.050 -0.349 0.000 0.907 51 N CB -0.345 37.698 38.487 -0.739 0.000 0.977 51 N HN 0.664 nan 8.380 nan 0.000 0.449 52 N N -1.167 117.513 118.700 -0.034 0.000 2.741 52 N HA -0.253 4.480 4.740 -0.010 0.000 0.250 52 N C -1.335 174.246 175.510 0.118 0.000 1.115 52 N CA 0.251 53.317 53.050 0.027 0.000 0.724 52 N CB -1.701 36.788 38.487 0.004 0.000 1.090 52 N HN 0.171 nan 8.380 nan 0.000 0.558 53 Y N 0.119 120.364 120.300 -0.091 0.000 2.620 53 Y HA 0.203 4.746 4.550 -0.012 0.000 0.330 53 Y C -1.188 174.678 175.900 -0.056 0.000 1.186 53 Y CA -1.653 56.408 58.100 -0.064 0.000 1.467 53 Y CB -0.267 38.188 38.460 -0.008 0.000 1.262 53 Y HN 0.199 nan 8.280 nan 0.000 0.550 54 P HA -0.029 nan 4.420 nan 0.000 0.273 54 P C 0.338 177.663 177.300 0.041 0.000 1.258 54 P CA 0.117 63.215 63.100 -0.003 0.000 0.802 54 P CB 0.857 32.524 31.700 -0.054 0.000 1.040 55 E N -0.417 119.799 120.200 0.026 0.000 2.076 55 E HA -0.113 4.230 4.350 -0.010 0.000 0.190 55 E C 1.959 178.582 176.600 0.038 0.000 0.979 55 E CA 1.569 57.989 56.400 0.035 0.000 0.807 55 E CB -1.101 28.613 29.700 0.022 0.000 0.761 55 E HN 0.460 nan 8.360 nan 0.000 0.454 56 S N -0.032 115.684 115.700 0.026 0.000 2.419 56 S HA -0.090 4.373 4.470 -0.010 0.000 0.235 56 S C 1.031 175.657 174.600 0.043 0.000 1.019 56 S CA 0.675 58.892 58.200 0.028 0.000 0.982 56 S CB -0.917 62.292 63.200 0.016 0.000 0.789 56 S HN 0.058 nan 8.310 nan 0.000 0.490 57 T N 3.352 117.934 114.554 0.046 0.000 2.822 57 T HA 0.162 4.506 4.350 -0.010 0.000 0.288 57 T C -0.051 174.721 174.700 0.119 0.000 0.991 57 T CA 0.210 62.352 62.100 0.071 0.000 1.176 57 T CB 0.271 69.196 68.868 0.095 0.000 0.951 57 T HN 0.314 nan 8.240 nan 0.000 0.526 58 K N 3.711 124.193 120.400 0.136 0.000 2.249 58 K HA 0.377 4.691 4.320 -0.010 0.000 0.280 58 K C -0.493 176.275 176.600 0.279 0.000 1.033 58 K CA -0.469 55.934 56.287 0.194 0.000 0.946 58 K CB 0.354 33.008 32.500 0.256 0.000 1.005 58 K HN 0.510 nan 8.250 nan 0.000 0.469 59 I N 5.114 125.833 120.570 0.249 0.000 2.354 59 I HA 0.253 4.417 4.170 -0.010 0.000 0.292 59 I C 0.127 176.409 176.117 0.275 0.000 0.989 59 I CA -0.650 60.797 61.300 0.245 0.000 1.188 59 I CB 1.011 39.091 38.000 0.133 0.000 1.342 59 I HN 0.545 nan 8.210 nan 0.000 0.457 60 H N 3.836 122.931 119.070 0.041 0.000 2.529 60 H HA 0.323 4.871 4.556 -0.015 0.000 0.348 60 H C 0.390 175.722 175.328 0.007 0.000 1.152 60 H CA -0.752 55.311 56.048 0.026 0.000 1.202 60 H CB 2.422 32.205 29.762 0.034 0.000 1.562 60 H HN 0.799 nan 8.280 nan 0.000 0.515 61 G N 1.038 109.887 108.800 0.082 0.000 3.707 61 G HA2 0.225 4.179 3.960 -0.010 0.000 0.286 61 G HA3 0.225 4.179 3.960 -0.010 0.000 0.286 61 G C -0.439 174.442 174.900 -0.031 0.000 1.112 61 G CA -0.033 45.074 45.100 0.011 0.000 0.861 61 G HN 0.543 nan 8.290 nan 0.000 0.534 62 S N -1.905 113.796 115.700 0.003 0.000 2.597 62 S HA 0.333 4.797 4.470 -0.010 0.000 0.274 62 S C -0.112 174.509 174.600 0.035 0.000 1.132 62 S CA -0.713 57.434 58.200 -0.087 0.000 0.835 62 S CB 0.796 63.973 63.200 -0.039 0.000 1.092 62 S HN -0.077 nan 8.310 nan 0.000 0.457 63 Y N 0.830 121.005 120.300 -0.208 0.000 2.286 63 Y HA 0.212 4.750 4.550 -0.021 0.000 0.293 63 Y C 2.518 178.396 175.900 -0.037 0.000 1.124 63 Y CA 0.848 58.766 58.100 -0.304 0.000 1.178 63 Y CB -0.695 37.191 38.460 -0.957 0.000 1.010 63 Y HN 0.716 nan 8.280 nan 0.000 0.536 64 E N -0.047 120.293 120.200 0.233 0.000 2.077 64 E HA -0.184 4.160 4.350 -0.010 0.000 0.193 64 E C 2.441 179.156 176.600 0.193 0.000 0.989 64 E CA 1.187 57.746 56.400 0.265 0.000 0.800 64 E CB -0.327 29.508 29.700 0.226 0.000 0.746 64 E HN 0.317 nan 8.360 nan 0.000 0.452 65 S N 0.626 116.433 115.700 0.179 0.000 2.359 65 S HA -0.199 4.265 4.470 -0.010 0.000 0.222 65 S C 2.039 176.838 174.600 0.333 0.000 1.038 65 S CA 1.476 59.811 58.200 0.226 0.000 1.051 65 S CB -0.360 62.977 63.200 0.228 0.000 0.944 65 S HN 0.209 nan 8.310 nan 0.000 0.433 66 L N 1.553 122.953 121.223 0.296 0.000 2.079 66 L HA 0.044 4.378 4.340 -0.010 0.000 0.210 66 L C 2.175 179.069 176.870 0.039 0.000 1.081 66 L CA 1.656 56.489 54.840 -0.011 0.000 0.752 66 L CB -0.609 41.336 42.059 -0.191 0.000 0.896 66 L HN 0.428 nan 8.230 nan 0.000 0.433 67 L N -1.016 120.266 121.223 0.099 0.000 2.201 67 L HA -0.154 4.180 4.340 -0.010 0.000 0.212 67 L C 1.975 178.898 176.870 0.088 0.000 1.105 67 L CA 1.105 56.004 54.840 0.098 0.000 0.775 67 L CB -0.407 41.748 42.059 0.161 0.000 0.913 67 L HN 0.375 nan 8.230 nan 0.000 0.440 68 E N -1.032 119.233 120.200 0.108 0.000 2.479 68 E HA -0.051 4.293 4.350 -0.010 0.000 0.193 68 E C 0.235 176.890 176.600 0.093 0.000 1.049 68 E CA -0.251 56.203 56.400 0.089 0.000 0.870 68 E CB 0.202 29.955 29.700 0.089 0.000 0.944 68 E HN 0.212 nan 8.360 nan 0.000 0.492 69 D N 2.414 122.887 120.400 0.121 0.000 2.348 69 D HA -0.016 4.617 4.640 -0.010 0.000 0.259 69 D C -1.315 175.030 176.300 0.076 0.000 1.296 69 D CA -1.865 52.218 54.000 0.140 0.000 0.931 69 D CB 1.071 41.989 40.800 0.196 0.000 1.067 69 D HN -0.002 nan 8.370 nan 0.000 0.503 70 P HA -0.156 nan 4.420 nan 0.000 0.221 70 P C 0.406 177.727 177.300 0.034 0.000 1.145 70 P CA 0.948 64.071 63.100 0.039 0.000 0.795 70 P CB 0.304 32.025 31.700 0.034 0.000 0.775 71 E N -0.614 119.613 120.200 0.045 0.000 2.494 71 E HA 0.064 4.408 4.350 -0.010 0.000 0.193 71 E C 0.326 176.944 176.600 0.031 0.000 1.074 71 E CA -0.107 56.317 56.400 0.039 0.000 0.867 71 E CB -0.091 29.638 29.700 0.049 0.000 0.924 71 E HN 0.247 nan 8.360 nan 0.000 0.502 72 I N 1.880 122.465 120.570 0.025 0.000 2.287 72 I HA 0.030 4.194 4.170 -0.010 0.000 0.290 72 I C 0.770 176.899 176.117 0.020 0.000 1.069 72 I CA -0.008 61.302 61.300 0.017 0.000 1.237 72 I CB 0.802 38.803 38.000 0.001 0.000 1.418 72 I HN -0.021 nan 8.210 nan 0.000 0.481 73 D N 4.770 125.193 120.400 0.039 0.000 2.183 73 D HA 0.095 4.729 4.640 -0.010 0.000 0.203 73 D C 0.762 177.127 176.300 0.107 0.000 0.969 73 D CA 0.940 54.977 54.000 0.061 0.000 0.842 73 D CB 1.009 41.849 40.800 0.068 0.000 0.957 73 D HN 0.650 nan 8.370 nan 0.000 0.484 74 A N -0.448 122.450 122.820 0.130 0.000 2.599 74 A HA 0.676 4.990 4.320 -0.010 0.000 0.290 74 A C -1.670 176.040 177.584 0.209 0.000 1.101 74 A CA -0.578 51.596 52.037 0.228 0.000 0.674 74 A CB 1.144 20.353 19.000 0.348 0.000 1.277 74 A HN 0.047 nan 8.150 nan 0.000 0.419 75 L N 0.269 121.643 121.223 0.253 0.000 2.393 75 L HA 0.545 4.879 4.340 -0.010 0.000 0.260 75 L C -1.529 175.399 176.870 0.098 0.000 1.002 75 L CA -0.768 54.149 54.840 0.128 0.000 0.818 75 L CB 2.365 44.450 42.059 0.044 0.000 1.369 75 L HN 0.819 nan 8.230 nan 0.000 0.412 76 Y N 2.012 122.238 120.300 -0.124 0.000 2.328 76 Y HA 0.591 5.136 4.550 -0.009 0.000 0.336 76 Y C -0.988 174.808 175.900 -0.174 0.000 0.960 76 Y CA -1.174 56.801 58.100 -0.207 0.000 1.134 76 Y CB 1.592 39.928 38.460 -0.207 0.000 1.166 76 Y HN 0.154 nan 8.280 nan 0.000 0.464 77 V N 9.720 129.344 119.914 -0.484 0.000 2.257 77 V HA 0.305 4.419 4.120 -0.010 0.000 0.269 77 V C -2.232 173.466 176.094 -0.661 0.000 1.040 77 V CA -1.446 60.533 62.300 -0.535 0.000 0.813 77 V CB 0.978 32.605 31.823 -0.326 0.000 1.065 77 V HN 0.702 nan 8.190 nan 0.000 0.457 78 P HA 0.236 nan 4.420 nan 0.000 0.253 78 P C 0.142 177.292 177.300 -0.249 0.000 1.508 78 P CA 0.127 62.903 63.100 -0.539 0.000 0.883 78 P CB 0.128 31.490 31.700 -0.563 0.000 1.519 79 L N 0.399 121.522 121.223 -0.166 0.000 2.418 79 L HA 0.330 4.663 4.340 -0.010 0.000 0.265 79 L C -1.864 175.025 176.870 0.033 0.000 1.143 79 L CA -2.415 52.388 54.840 -0.063 0.000 0.809 79 L CB 0.123 42.142 42.059 -0.066 0.000 1.124 79 L HN -0.182 nan 8.230 nan 0.000 0.456 80 P HA -0.027 nan 4.420 nan 0.000 0.269 80 P C 0.603 177.707 177.300 -0.327 0.000 1.211 80 P CA 0.106 63.140 63.100 -0.109 0.000 0.781 80 P CB 0.398 32.056 31.700 -0.070 0.000 0.877 81 T N -0.142 114.180 114.554 -0.388 0.000 2.778 81 T HA -0.194 4.150 4.350 -0.010 0.000 0.269 81 T C 1.693 176.073 174.700 -0.533 0.000 1.050 81 T CA 2.144 63.857 62.100 -0.645 0.000 1.137 81 T CB -0.806 67.896 68.868 -0.277 0.000 0.860 81 T HN 0.609 nan 8.240 nan 0.000 0.468 82 S N 1.218 116.769 115.700 -0.249 0.000 2.453 82 S HA 0.105 4.569 4.470 -0.010 0.000 0.231 82 S C 1.645 176.235 174.600 -0.016 0.000 1.005 82 S CA 0.460 58.598 58.200 -0.104 0.000 0.949 82 S CB -0.508 62.668 63.200 -0.040 0.000 0.774 82 S HN 0.474 nan 8.310 nan 0.000 0.510 83 L N 0.564 121.800 121.223 0.021 0.000 2.653 83 L HA 0.301 4.635 4.340 -0.010 0.000 0.231 83 L C 1.820 178.925 176.870 0.391 0.000 1.153 83 L CA 0.050 55.066 54.840 0.293 0.000 0.933 83 L CB -0.408 41.898 42.059 0.412 0.000 1.175 83 L HN 0.441 nan 8.230 nan 0.000 0.473 84 H N -1.310 117.831 119.070 0.118 0.000 2.329 84 H HA -0.104 4.444 4.556 -0.013 0.000 0.306 84 H C 2.284 177.655 175.328 0.072 0.000 1.062 84 H CA 0.742 56.846 56.048 0.094 0.000 1.364 84 H CB 0.399 30.198 29.762 0.061 0.000 1.409 84 H HN 0.066 nan 8.280 nan 0.000 0.519 85 V N 1.343 121.366 119.914 0.182 0.000 2.546 85 V HA -0.281 3.833 4.120 -0.010 0.000 0.254 85 V C 2.188 178.278 176.094 -0.007 0.000 1.076 85 V CA 2.353 64.703 62.300 0.084 0.000 1.087 85 V CB -0.285 31.570 31.823 0.053 0.000 0.674 85 V HN 0.497 nan 8.190 nan 0.000 0.470 86 E N -2.018 118.141 120.200 -0.067 0.000 2.099 86 E HA -0.136 4.208 4.350 -0.010 0.000 0.191 86 E C 1.894 178.238 176.600 -0.425 0.000 0.962 86 E CA 0.628 56.846 56.400 -0.303 0.000 0.826 86 E CB -0.327 29.086 29.700 -0.478 0.000 0.788 86 E HN 0.700 nan 8.360 nan 0.000 0.461 87 W N 0.565 121.894 121.300 0.048 0.000 2.770 87 W HA 0.269 4.934 4.660 0.009 0.000 0.256 87 W C 2.108 178.620 176.519 -0.011 0.000 1.291 87 W CA 0.432 57.786 57.345 0.016 0.000 1.396 87 W CB 0.326 29.772 29.460 -0.024 0.000 1.114 87 W HN 0.223 nan 8.180 nan 0.000 0.637 88 A N 0.971 123.874 122.820 0.138 0.000 1.903 88 A HA -0.078 4.236 4.320 -0.010 0.000 0.213 88 A C 1.891 179.499 177.584 0.041 0.000 1.185 88 A CA 1.418 53.504 52.037 0.081 0.000 0.628 88 A CB -1.002 18.043 19.000 0.075 0.000 0.830 88 A HN 0.338 nan 8.150 nan 0.000 0.446 89 I N -2.206 118.367 120.570 0.004 0.000 2.226 89 I HA -0.202 3.962 4.170 -0.010 0.000 0.245 89 I C 1.874 177.977 176.117 -0.023 0.000 1.100 89 I CA 2.020 63.306 61.300 -0.024 0.000 1.374 89 I CB -0.440 37.527 38.000 -0.055 0.000 1.057 89 I HN 0.073 nan 8.210 nan 0.000 0.413 90 K N 1.372 121.753 120.400 -0.032 0.000 2.365 90 K HA 0.090 4.404 4.320 -0.010 0.000 0.199 90 K C 2.184 178.822 176.600 0.062 0.000 1.045 90 K CA 0.987 57.273 56.287 -0.003 0.000 0.962 90 K CB -0.047 32.431 32.500 -0.036 0.000 0.759 90 K HN 0.533 nan 8.250 nan 0.000 0.469 91 A N 1.197 124.059 122.820 0.071 0.000 1.903 91 A HA 0.082 4.396 4.320 -0.010 0.000 0.213 91 A C 2.311 179.905 177.584 0.017 0.000 1.185 91 A CA 1.198 53.272 52.037 0.061 0.000 0.628 91 A CB -0.363 18.675 19.000 0.064 0.000 0.830 91 A HN 0.253 nan 8.150 nan 0.000 0.446 92 A N 0.256 123.080 122.820 0.007 0.000 1.898 92 A HA -0.125 4.189 4.320 -0.010 0.000 0.216 92 A C 1.802 179.369 177.584 -0.028 0.000 1.181 92 A CA 1.450 53.476 52.037 -0.019 0.000 0.620 92 A CB -0.565 18.431 19.000 -0.008 0.000 0.819 92 A HN 0.595 nan 8.150 nan 0.000 0.442 93 E N -0.121 120.070 120.200 -0.015 0.000 2.267 93 E HA -0.149 4.194 4.350 -0.010 0.000 0.197 93 E C 0.631 177.223 176.600 -0.013 0.000 0.998 93 E CA 0.788 57.178 56.400 -0.016 0.000 0.830 93 E CB -0.037 29.654 29.700 -0.015 0.000 0.751 93 E HN 0.286 nan 8.360 nan 0.000 0.491 94 K N -0.071 120.324 120.400 -0.009 0.000 2.500 94 K HA 0.104 4.417 4.320 -0.010 0.000 0.206 94 K C 0.619 177.197 176.600 -0.036 0.000 1.034 94 K CA 0.284 56.567 56.287 -0.007 0.000 1.179 94 K CB 0.592 33.103 32.500 0.019 0.000 0.884 94 K HN 0.219 nan 8.250 nan 0.000 0.493 95 G N 2.137 110.899 108.800 -0.064 0.000 2.283 95 G HA2 -0.321 3.633 3.960 -0.010 0.000 0.280 95 G HA3 -0.321 3.633 3.960 -0.010 0.000 0.280 95 G C -0.320 174.447 174.900 -0.223 0.000 1.029 95 G CA 0.498 45.524 45.100 -0.123 0.000 0.840 95 G HN 0.332 nan 8.290 nan 0.000 0.505 96 K N 0.441 120.731 120.400 -0.184 0.000 2.221 96 K HA 0.436 4.750 4.320 -0.010 0.000 0.258 96 K C 0.008 176.489 176.600 -0.198 0.000 0.944 96 K CA -1.015 55.151 56.287 -0.203 0.000 0.823 96 K CB 1.263 33.730 32.500 -0.054 0.000 1.113 96 K HN 0.338 nan 8.250 nan 0.000 0.431 97 H N 2.437 121.533 119.070 0.044 0.000 2.652 97 H HA 0.238 4.791 4.556 -0.004 0.000 0.349 97 H C 0.099 175.567 175.328 0.234 0.000 1.099 97 H CA 0.165 56.251 56.048 0.064 0.000 1.417 97 H CB 0.696 30.396 29.762 -0.103 0.000 1.457 97 H HN 0.382 nan 8.280 nan 0.000 0.568 98 I N 3.037 123.846 120.570 0.399 0.000 2.474 98 I HA 0.183 4.347 4.170 -0.010 0.000 0.294 98 I C -0.043 176.282 176.117 0.346 0.000 1.005 98 I CA -0.528 60.973 61.300 0.335 0.000 1.113 98 I CB 2.296 40.389 38.000 0.154 0.000 1.289 98 I HN 0.226 nan 8.210 nan 0.000 0.436 99 L N 6.841 128.072 121.223 0.014 0.000 2.313 99 L HA 0.441 4.774 4.340 -0.010 0.000 0.273 99 L C -1.201 175.634 176.870 -0.057 0.000 1.028 99 L CA -0.798 53.872 54.840 -0.284 0.000 0.871 99 L CB 1.065 42.627 42.059 -0.828 0.000 1.242 99 L HN 0.488 nan 8.230 nan 0.000 0.434 100 L N 4.334 125.535 121.223 -0.036 0.000 2.265 100 L HA 0.335 4.668 4.340 -0.010 0.000 0.288 100 L C 0.414 177.199 176.870 -0.142 0.000 1.058 100 L CA 0.078 54.835 54.840 -0.140 0.000 0.809 100 L CB 0.900 42.886 42.059 -0.122 0.000 1.179 100 L HN 0.452 nan 8.230 nan 0.000 0.429 101 E N 4.355 124.441 120.200 -0.191 0.000 2.418 101 E HA 0.097 4.441 4.350 -0.010 0.000 0.261 101 E C -0.327 176.175 176.600 -0.164 0.000 1.070 101 E CA -0.070 56.272 56.400 -0.095 0.000 0.931 101 E CB 0.680 30.349 29.700 -0.052 0.000 0.954 101 E HN 0.420 nan 8.360 nan 0.000 0.439 102 K N 1.778 122.008 120.400 -0.283 0.000 2.238 102 K HA 0.506 4.819 4.320 -0.010 0.000 0.239 102 K C -2.682 173.571 176.600 -0.579 0.000 0.987 102 K CA -2.012 53.870 56.287 -0.676 0.000 0.857 102 K CB 0.555 32.186 32.500 -1.448 0.000 1.154 102 K HN 0.103 nan 8.250 nan 0.000 0.439 103 P HA -0.060 nan 4.420 nan 0.000 0.265 103 P C 1.333 178.386 177.300 -0.412 0.000 1.193 103 P CA -0.249 62.340 63.100 -0.852 0.000 0.765 103 P CB 0.488 31.990 31.700 -0.330 0.000 0.823 104 V N 0.660 120.307 119.914 -0.445 0.000 2.469 104 V HA 0.017 4.131 4.120 -0.010 0.000 0.251 104 V C 0.890 177.125 176.094 0.235 0.000 1.064 104 V CA 1.789 64.032 62.300 -0.095 0.000 1.066 104 V CB -1.534 30.102 31.823 -0.311 0.000 0.667 104 V HN 0.852 nan 8.190 nan 0.000 0.461 108 V N 0.716 120.717 119.914 0.145 0.000 2.380 108 V HA -0.256 3.857 4.120 -0.010 0.000 0.251 108 V C 1.599 177.806 176.094 0.188 0.000 1.063 108 V CA 3.022 65.447 62.300 0.209 0.000 1.055 108 V CB -1.018 30.898 31.823 0.156 0.000 0.657 108 V HN 0.855 nan 8.190 nan 0.000 0.455 109 T N 0.189 114.812 114.554 0.115 0.000 2.665 109 T HA -0.266 4.077 4.350 -0.010 0.000 0.268 109 T C 1.667 176.418 174.700 0.084 0.000 1.035 109 T CA 2.285 64.432 62.100 0.078 0.000 1.151 109 T CB -0.371 68.528 68.868 0.052 0.000 0.862 109 T HN 0.712 nan 8.240 nan 0.000 0.438 110 E N -0.075 120.191 120.200 0.109 0.000 2.106 110 E HA -0.058 4.286 4.350 -0.010 0.000 0.192 110 E C 1.932 178.632 176.600 0.167 0.000 0.984 110 E CA 0.725 57.191 56.400 0.111 0.000 0.806 110 E CB -0.243 29.524 29.700 0.112 0.000 0.750 110 E HN 0.428 nan 8.360 nan 0.000 0.458 111 F N 2.738 122.725 119.950 0.062 0.000 2.102 111 F HA -0.195 4.327 4.527 -0.010 0.000 0.298 111 F C 1.744 177.577 175.800 0.055 0.000 1.105 111 F CA 1.493 59.536 58.000 0.072 0.000 1.239 111 F CB -0.241 38.817 39.000 0.097 0.000 0.991 111 F HN -0.108 nan 8.300 nan 0.000 0.474 112 D N 0.583 120.943 120.400 -0.066 0.000 2.133 112 D HA -0.212 4.421 4.640 -0.010 0.000 0.195 112 D C 2.197 178.402 176.300 -0.159 0.000 0.997 112 D CA 1.540 55.433 54.000 -0.178 0.000 0.840 112 D CB -0.315 40.461 40.800 -0.040 0.000 0.947 112 D HN 0.380 nan 8.370 nan 0.000 0.452 113 K N 0.220 120.577 120.400 -0.072 0.000 2.103 113 K HA -0.110 4.204 4.320 -0.010 0.000 0.207 113 K C 2.280 178.832 176.600 -0.080 0.000 1.048 113 K CA 0.746 56.999 56.287 -0.056 0.000 0.930 113 K CB -0.052 32.437 32.500 -0.019 0.000 0.716 113 K HN 0.234 nan 8.250 nan 0.000 0.444 114 I N 0.294 120.803 120.570 -0.101 0.000 2.500 114 I HA -0.195 3.969 4.170 -0.010 0.000 0.252 114 I C 2.085 178.094 176.117 -0.180 0.000 1.142 114 I CA 0.559 61.803 61.300 -0.093 0.000 1.451 114 I CB -0.081 37.914 38.000 -0.008 0.000 1.093 114 I HN -0.092 nan 8.210 nan 0.000 0.430 115 V N 0.771 120.472 119.914 -0.355 0.000 2.244 115 V HA -0.256 3.857 4.120 -0.010 0.000 0.244 115 V C 2.126 178.123 176.094 -0.163 0.000 1.042 115 V CA 1.933 64.026 62.300 -0.344 0.000 1.006 115 V CB -0.641 30.882 31.823 -0.500 0.000 0.641 115 V HN 0.354 nan 8.190 nan 0.000 0.446 116 D N 0.702 121.019 120.400 -0.139 0.000 2.116 116 D HA -0.206 4.427 4.640 -0.010 0.000 0.193 116 D C 2.214 178.480 176.300 -0.056 0.000 0.998 116 D CA 1.911 55.864 54.000 -0.079 0.000 0.836 116 D CB -0.426 40.335 40.800 -0.065 0.000 0.951 116 D HN 0.438 nan 8.370 nan 0.000 0.449 117 A N 0.413 123.198 122.820 -0.059 0.000 1.940 117 A HA -0.209 4.105 4.320 -0.010 0.000 0.219 117 A C 2.564 180.131 177.584 -0.029 0.000 1.176 117 A CA 1.465 53.478 52.037 -0.040 0.000 0.631 117 A CB -0.929 18.048 19.000 -0.039 0.000 0.814 117 A HN 0.373 nan 8.150 nan 0.000 0.446 118 C N -0.840 118.442 119.300 -0.030 0.000 2.446 118 C HA -0.022 4.432 4.460 -0.010 0.000 0.279 118 C C 2.613 177.606 174.990 0.005 0.000 1.366 118 C CA 0.988 60.004 59.018 -0.003 0.000 1.763 118 C CB -1.184 26.564 27.740 0.014 0.000 1.929 118 C HN 0.685 nan 8.230 nan 0.000 0.509 119 E N 1.157 121.350 120.200 -0.012 0.000 2.028 119 E HA -0.101 4.243 4.350 -0.010 0.000 0.190 119 E C 2.417 179.015 176.600 -0.003 0.000 0.984 119 E CA 1.199 57.597 56.400 -0.004 0.000 0.800 119 E CB -0.309 29.381 29.700 -0.017 0.000 0.758 119 E HN 0.598 nan 8.360 nan 0.000 0.448 120 A N 1.748 124.561 122.820 -0.012 0.000 1.986 120 A HA -0.200 4.114 4.320 -0.010 0.000 0.220 120 A C 1.746 179.326 177.584 -0.007 0.000 1.171 120 A CA 1.459 53.490 52.037 -0.011 0.000 0.640 120 A CB -0.363 18.627 19.000 -0.016 0.000 0.811 120 A HN 0.164 nan 8.150 nan 0.000 0.451 121 N N -0.873 117.822 118.700 -0.008 0.000 2.270 121 N HA 0.144 4.878 4.740 -0.010 0.000 0.198 121 N C 0.861 176.371 175.510 -0.000 0.000 1.117 121 N CA 0.740 53.783 53.050 -0.011 0.000 0.845 121 N CB 0.325 38.797 38.487 -0.024 0.000 0.980 121 N HN 0.567 nan 8.380 nan 0.000 0.486 122 G N 1.745 110.555 108.800 0.017 0.000 2.366 122 G HA2 -0.251 3.702 3.960 -0.010 0.000 0.299 122 G HA3 -0.251 3.702 3.960 -0.010 0.000 0.299 122 G C 0.210 175.167 174.900 0.096 0.000 1.020 122 G CA 0.866 45.992 45.100 0.045 0.000 1.026 122 G HN 0.257 nan 8.290 nan 0.000 0.512 123 V N -3.369 116.608 119.914 0.105 0.000 2.994 123 V HA 0.890 5.004 4.120 -0.010 0.000 0.318 123 V C 0.063 176.321 176.094 0.274 0.000 1.085 123 V CA -1.471 60.983 62.300 0.257 0.000 0.998 123 V CB 2.105 33.952 31.823 0.041 0.000 1.063 123 V HN 0.403 nan 8.190 nan 0.000 0.447 124 Q N 1.708 121.736 119.800 0.380 0.000 2.296 124 Q HA 0.636 4.969 4.340 -0.010 0.000 0.257 124 Q C -0.922 175.183 176.000 0.175 0.000 0.942 124 Q CA 0.019 55.879 55.803 0.095 0.000 0.939 124 Q CB 1.177 29.783 28.738 -0.220 0.000 1.198 124 Q HN 0.922 nan 8.270 nan 0.000 0.429 128 G N -0.795 108.038 108.800 0.054 0.000 3.088 128 G HA2 0.208 4.162 3.960 -0.010 0.000 0.212 128 G HA3 0.208 4.162 3.960 -0.010 0.000 0.212 128 G C 0.458 175.450 174.900 0.153 0.000 1.173 128 G CA 0.367 45.509 45.100 0.069 0.000 0.779 128 G HN 0.512 nan 8.290 nan 0.000 0.540 132 V N 0.376 120.002 119.914 -0.479 0.000 3.241 132 V HA -0.045 4.069 4.120 -0.010 0.000 0.269 132 V C 1.447 177.420 176.094 -0.201 0.000 1.151 132 V CA 2.398 64.368 62.300 -0.551 0.000 1.158 132 V CB -1.424 29.996 31.823 -0.671 0.000 0.764 132 V HN 0.278 nan 8.190 nan 0.000 0.508 133 H N -0.242 118.875 119.070 0.079 0.000 2.575 133 H HA 0.306 4.856 4.556 -0.011 0.000 0.267 133 H C 1.185 176.586 175.328 0.121 0.000 0.966 133 H CA 0.046 56.158 56.048 0.106 0.000 1.165 133 H CB 0.015 29.805 29.762 0.047 0.000 1.433 133 H HN 0.425 nan 8.280 nan 0.000 0.544 134 N N 1.809 120.660 118.700 0.251 0.000 2.492 134 N HA -0.051 4.683 4.740 -0.010 0.000 0.262 134 N C -1.768 173.854 175.510 0.186 0.000 1.202 134 N CA -1.221 51.957 53.050 0.213 0.000 0.926 134 N CB 1.314 39.944 38.487 0.239 0.000 1.078 134 N HN -0.015 nan 8.380 nan 0.000 0.454 135 P HA -0.185 nan 4.420 nan 0.000 0.216 135 P C 1.218 178.607 177.300 0.148 0.000 1.153 135 P CA 1.483 64.661 63.100 0.129 0.000 0.858 135 P CB 0.059 31.821 31.700 0.105 0.000 0.789 136 R N -0.503 120.103 120.500 0.177 0.000 2.139 136 R HA -0.137 4.197 4.340 -0.010 0.000 0.243 136 R C 1.381 177.781 176.300 0.167 0.000 1.145 136 R CA 1.976 58.212 56.100 0.227 0.000 0.976 136 R CB -1.039 29.418 30.300 0.261 0.000 0.866 136 R HN 0.104 nan 8.270 nan 0.000 0.449 137 T N -0.039 114.628 114.554 0.187 0.000 3.072 137 T HA 0.051 4.395 4.350 -0.010 0.000 0.266 137 T C 1.439 176.200 174.700 0.101 0.000 1.127 137 T CA 0.841 63.053 62.100 0.187 0.000 1.107 137 T CB 0.136 69.186 68.868 0.303 0.000 0.910 137 T HN 0.486 nan 8.240 nan 0.000 0.513 138 A N 2.039 124.913 122.820 0.091 0.000 1.862 138 A HA 0.282 4.596 4.320 -0.010 0.000 0.211 138 A C 1.380 178.991 177.584 0.044 0.000 1.220 138 A CA 0.225 52.299 52.037 0.062 0.000 0.616 138 A CB -0.528 18.513 19.000 0.069 0.000 0.878 138 A HN 0.573 nan 8.150 nan 0.000 0.453 139 L N -1.448 119.821 121.223 0.077 0.000 2.391 139 L HA 0.635 4.969 4.340 -0.010 0.000 0.249 139 L C 0.225 177.114 176.870 0.032 0.000 1.308 139 L CA 0.209 55.111 54.840 0.105 0.000 1.209 139 L CB 0.188 42.346 42.059 0.166 0.000 1.401 139 L HN 0.481 nan 8.230 nan 0.000 0.416 140 L N -0.366 120.803 121.223 -0.090 0.000 1.914 140 L HA -0.037 4.297 4.340 -0.010 0.000 0.219 140 L C 1.661 178.418 176.870 -0.187 0.000 1.231 140 L CA 0.255 54.893 54.840 -0.336 0.000 1.377 140 L CB -0.394 41.187 42.059 -0.797 0.000 2.633 140 L HN 0.399 nan 8.230 nan 0.000 0.500 141 K N 0.598 120.929 120.400 -0.115 0.000 2.217 141 K HA -0.091 4.222 4.320 -0.010 0.000 0.202 141 K C 1.319 177.858 176.600 -0.103 0.000 1.051 141 K CA 1.977 58.202 56.287 -0.104 0.000 0.952 141 K CB 0.160 32.645 32.500 -0.025 0.000 0.736 141 K HN 0.480 nan 8.250 nan 0.000 0.453 142 E N -0.595 119.573 120.200 -0.054 0.000 2.140 142 E HA -0.076 4.268 4.350 -0.010 0.000 0.191 142 E C 1.387 177.960 176.600 -0.046 0.000 0.973 142 E CA 0.434 56.812 56.400 -0.037 0.000 0.829 142 E CB -0.077 29.626 29.700 0.005 0.000 0.781 142 E HN 0.234 nan 8.360 nan 0.000 0.466 143 F N 0.952 120.808 119.950 -0.157 0.000 2.307 143 F HA -0.099 4.422 4.527 -0.011 0.000 0.301 143 F C 1.249 176.875 175.800 -0.289 0.000 1.076 143 F CA 1.137 59.049 58.000 -0.145 0.000 1.383 143 F CB 0.210 39.127 39.000 -0.139 0.000 1.055 143 F HN -0.052 nan 8.300 nan 0.000 0.526 144 L N -1.045 119.909 121.223 -0.449 0.000 2.607 144 L HA 0.120 4.454 4.340 -0.010 0.000 0.228 144 L C 1.624 178.314 176.870 -0.301 0.000 1.123 144 L CA 0.193 54.554 54.840 -0.799 0.000 0.890 144 L CB -0.315 41.281 42.059 -0.772 0.000 1.103 144 L HN -0.051 nan 8.230 nan 0.000 0.468 145 S N -1.511 114.073 115.700 -0.193 0.000 2.535 145 S HA 0.023 4.487 4.470 -0.010 0.000 0.214 145 S C 0.575 175.137 174.600 -0.064 0.000 0.980 145 S CA -0.124 58.020 58.200 -0.094 0.000 0.907 145 S CB -0.003 63.149 63.200 -0.080 0.000 0.790 145 S HN 0.266 nan 8.310 nan 0.000 0.510 146 D N 2.578 122.923 120.400 -0.091 0.000 2.374 146 D HA 0.100 4.734 4.640 -0.010 0.000 0.240 146 D C 1.004 177.285 176.300 -0.032 0.000 1.229 146 D CA 0.006 53.962 54.000 -0.072 0.000 0.895 146 D CB 0.924 41.649 40.800 -0.126 0.000 1.046 146 D HN 0.241 nan 8.370 nan 0.000 0.498 147 S N 2.261 117.940 115.700 -0.035 0.000 2.595 147 S HA -0.109 4.354 4.470 -0.010 0.000 0.235 147 S C 1.196 175.758 174.600 -0.065 0.000 0.974 147 S CA 0.525 58.697 58.200 -0.047 0.000 0.942 147 S CB 0.266 63.438 63.200 -0.048 0.000 0.766 147 S HN 0.658 nan 8.310 nan 0.000 0.536 148 E N 1.008 121.174 120.200 -0.058 0.000 2.419 148 E HA 0.174 4.517 4.350 -0.010 0.000 0.197 148 E C 1.999 178.563 176.600 -0.059 0.000 0.920 148 E CA -0.343 56.022 56.400 -0.058 0.000 1.085 148 E CB 0.106 29.782 29.700 -0.040 0.000 1.084 148 E HN 0.372 nan 8.360 nan 0.000 0.490 149 R N -0.774 119.692 120.500 -0.056 0.000 2.237 149 R HA -0.028 4.306 4.340 -0.010 0.000 0.219 149 R C 1.406 177.655 176.300 -0.085 0.000 1.080 149 R CA 1.188 57.254 56.100 -0.056 0.000 0.995 149 R CB 0.061 30.320 30.300 -0.068 0.000 0.875 149 R HN 0.220 nan 8.270 nan 0.000 0.462 150 F N -1.169 118.608 119.950 -0.288 0.000 2.671 150 F HA 0.323 4.844 4.527 -0.010 0.000 0.303 150 F C 1.040 176.735 175.800 -0.176 0.000 0.935 150 F CA 0.941 58.763 58.000 -0.297 0.000 1.136 150 F CB 0.651 39.379 39.000 -0.453 0.000 0.929 150 F HN 0.084 nan 8.300 nan 0.000 0.659 151 G N 1.332 109.998 108.800 -0.224 0.000 2.542 151 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.235 151 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.235 151 G C -0.919 173.819 174.900 -0.271 0.000 1.286 151 G CA -0.067 44.872 45.100 -0.268 0.000 0.904 151 G HN 0.543 nan 8.290 nan 0.000 0.577 152 Q N -0.255 119.386 119.800 -0.264 0.000 2.296 152 Q HA 0.640 4.974 4.340 -0.010 0.000 0.257 152 Q C 0.180 176.023 176.000 -0.261 0.000 0.942 152 Q CA -0.627 55.055 55.803 -0.202 0.000 0.939 152 Q CB 1.209 29.858 28.738 -0.149 0.000 1.198 152 Q HN 1.289 nan 8.270 nan 0.000 0.429 153 L N 4.333 125.451 121.223 -0.175 0.000 2.540 153 L HA 0.052 4.385 4.340 -0.010 0.000 0.276 153 L C 0.142 176.921 176.870 -0.152 0.000 1.212 153 L CA 0.937 55.695 54.840 -0.137 0.000 0.893 153 L CB 0.475 42.490 42.059 -0.073 0.000 1.138 153 L HN 0.720 nan 8.230 nan 0.000 0.491 154 K N 2.348 122.676 120.400 -0.121 0.000 2.266 154 K HA 0.291 4.605 4.320 -0.010 0.000 0.209 154 K C 0.494 177.085 176.600 -0.014 0.000 1.065 154 K CA 0.684 56.928 56.287 -0.071 0.000 0.946 154 K CB 0.014 32.473 32.500 -0.068 0.000 1.069 154 K HN 0.695 nan 8.250 nan 0.000 0.472 155 T N -0.240 114.320 114.554 0.011 0.000 2.843 155 T HA 0.544 4.888 4.350 -0.010 0.000 0.302 155 T C -2.006 172.740 174.700 0.077 0.000 1.232 155 T CA -0.623 61.522 62.100 0.074 0.000 1.009 155 T CB 1.707 70.628 68.868 0.089 0.000 1.254 155 T HN -0.103 nan 8.240 nan 0.000 0.504 156 V N 3.064 123.050 119.914 0.119 0.000 2.655 156 V HA 0.664 4.778 4.120 -0.010 0.000 0.301 156 V C -1.544 174.619 176.094 0.115 0.000 1.082 156 V CA -0.467 61.889 62.300 0.094 0.000 0.899 156 V CB 1.865 33.722 31.823 0.057 0.000 1.014 156 V HN 0.942 nan 8.190 nan 0.000 0.429 157 Q N 3.054 122.905 119.800 0.085 0.000 2.193 157 Q HA 0.837 5.171 4.340 -0.010 0.000 0.246 157 Q C -0.529 175.515 176.000 0.073 0.000 0.959 157 Q CA -0.050 55.814 55.803 0.102 0.000 0.904 157 Q CB 1.861 30.655 28.738 0.093 0.000 1.238 157 Q HN 0.928 nan 8.270 nan 0.000 0.469 158 S N -0.116 115.659 115.700 0.126 0.000 2.605 158 S HA 0.578 5.042 4.470 -0.010 0.000 0.279 158 S C -1.290 173.465 174.600 0.257 0.000 1.166 158 S CA -0.734 57.541 58.200 0.125 0.000 0.975 158 S CB -0.151 63.101 63.200 0.087 0.000 1.111 158 S HN 0.789 nan 8.310 nan 0.000 0.465 159 C N 3.277 122.758 119.300 0.303 0.000 2.848 159 C HA 1.050 5.503 4.460 -0.010 0.000 0.317 159 C C -1.382 173.900 174.990 0.486 0.000 1.260 159 C CA -0.799 58.457 59.018 0.397 0.000 1.656 159 C CB 1.130 29.097 27.740 0.379 0.000 2.174 159 C HN 0.960 nan 8.230 nan 0.000 0.479 160 F N 2.098 122.164 119.950 0.194 0.000 2.656 160 F HA 0.529 5.049 4.527 -0.011 0.000 0.317 160 F C -0.904 174.919 175.800 0.038 0.000 1.016 160 F CA 0.159 58.244 58.000 0.143 0.000 1.097 160 F CB 0.955 40.073 39.000 0.197 0.000 1.360 160 F HN 1.395 nan 8.300 nan 0.000 0.593 161 S N 5.904 121.484 115.700 -0.201 0.000 2.584 161 S HA 0.672 5.135 4.470 -0.010 0.000 0.282 161 S C -1.119 173.345 174.600 -0.227 0.000 1.138 161 S CA -0.783 57.175 58.200 -0.403 0.000 0.987 161 S CB 0.391 63.435 63.200 -0.260 0.000 1.137 161 S HN 1.031 nan 8.310 nan 0.000 0.457 162 F N 1.467 121.256 119.950 -0.268 0.000 2.403 162 F HA 0.963 5.483 4.527 -0.011 0.000 0.326 162 F C 0.260 175.981 175.800 -0.131 0.000 1.099 162 F CA -1.114 56.794 58.000 -0.153 0.000 1.036 162 F CB 0.420 39.315 39.000 -0.176 0.000 1.336 162 F HN 0.748 nan 8.300 nan 0.000 0.497 163 A N 1.165 124.115 122.820 0.215 0.000 2.690 163 A HA 0.564 4.878 4.320 -0.010 0.000 0.342 163 A C 0.337 177.958 177.584 0.062 0.000 1.410 163 A CA -0.360 51.722 52.037 0.075 0.000 0.958 163 A CB -1.054 17.983 19.000 0.061 0.000 1.153 163 A HN 1.217 nan 8.150 nan 0.000 0.497 164 G N 2.952 111.714 108.800 -0.063 0.000 2.255 164 G HA2 0.330 4.284 3.960 -0.010 0.000 0.267 164 G HA3 0.330 4.284 3.960 -0.010 0.000 0.267 164 G C 0.130 175.080 174.900 0.084 0.000 1.177 164 G CA 0.230 45.235 45.100 -0.157 0.000 1.027 164 G HN 0.855 nan 8.290 nan 0.000 0.437 165 D N 1.352 121.808 120.400 0.094 0.000 2.274 165 D HA 0.039 4.672 4.640 -0.010 0.000 0.256 165 D C 1.288 177.676 176.300 0.147 0.000 1.274 165 D CA -0.220 53.842 54.000 0.103 0.000 0.998 165 D CB 0.708 41.553 40.800 0.076 0.000 1.139 165 D HN 0.406 nan 8.370 nan 0.000 0.540 166 E N -0.953 119.308 120.200 0.101 0.000 2.028 166 E HA -0.197 4.146 4.350 -0.010 0.000 0.191 166 E C 1.464 178.117 176.600 0.087 0.000 0.988 166 E CA 1.407 57.859 56.400 0.087 0.000 0.799 166 E CB -0.199 29.535 29.700 0.056 0.000 0.755 166 E HN 0.589 nan 8.360 nan 0.000 0.447 167 D N 0.259 120.708 120.400 0.083 0.000 2.133 167 D HA -0.212 4.422 4.640 -0.010 0.000 0.195 167 D C 1.694 178.033 176.300 0.065 0.000 0.997 167 D CA 0.976 55.013 54.000 0.061 0.000 0.840 167 D CB -0.170 40.663 40.800 0.056 0.000 0.947 167 D HN 0.114 nan 8.370 nan 0.000 0.452 168 F N 0.733 120.672 119.950 -0.018 0.000 2.051 168 F HA -0.043 4.478 4.527 -0.010 0.000 0.296 168 F C 2.043 177.813 175.800 -0.050 0.000 1.122 168 F CA 1.293 59.270 58.000 -0.039 0.000 1.201 168 F CB -0.389 38.597 39.000 -0.024 0.000 0.978 168 F HN -0.049 nan 8.300 nan 0.000 0.472 169 L N 0.000 121.328 121.223 0.175 0.000 2.349 169 L HA -0.222 4.112 4.340 -0.010 0.000 0.220 169 L C 1.960 178.794 176.870 -0.060 0.000 1.130 169 L CA 1.438 56.316 54.840 0.064 0.000 0.791 169 L CB -0.563 41.596 42.059 0.166 0.000 0.918 169 L HN 0.256 nan 8.230 nan 0.000 0.444 170 K N -1.181 119.180 120.400 -0.066 0.000 2.262 170 K HA 0.098 4.412 4.320 -0.010 0.000 0.200 170 K C 1.540 178.077 176.600 -0.105 0.000 1.058 170 K CA 0.387 56.637 56.287 -0.062 0.000 0.974 170 K CB 0.256 32.744 32.500 -0.020 0.000 0.910 170 K HN 0.171 nan 8.250 nan 0.000 0.484 171 N N 0.613 119.232 118.700 -0.135 0.000 2.407 171 N HA -0.057 4.676 4.740 -0.010 0.000 0.182 171 N C -0.000 175.386 175.510 -0.207 0.000 1.079 171 N CA 0.205 53.174 53.050 -0.135 0.000 0.882 171 N CB 0.191 38.631 38.487 -0.079 0.000 1.106 171 N HN 0.190 nan 8.380 nan 0.000 0.461 172 D N 1.888 122.070 120.400 -0.364 0.000 2.478 172 D HA -0.068 4.566 4.640 -0.010 0.000 0.234 172 D C 1.677 177.772 176.300 -0.343 0.000 1.154 172 D CA -0.008 53.728 54.000 -0.440 0.000 0.874 172 D CB 1.258 41.459 40.800 -0.999 0.000 1.198 172 D HN 0.160 nan 8.370 nan 0.000 0.455 173 I N 0.694 121.138 120.570 -0.210 0.000 2.830 173 I HA -0.092 4.072 4.170 -0.010 0.000 0.263 173 I C 1.714 177.764 176.117 -0.113 0.000 1.230 173 I CA 0.433 61.654 61.300 -0.132 0.000 1.480 173 I CB -0.151 37.804 38.000 -0.075 0.000 1.095 173 I HN 0.159 nan 8.210 nan 0.000 0.455 174 R N 1.274 121.682 120.500 -0.154 0.000 2.328 174 R HA 0.063 4.397 4.340 -0.010 0.000 0.206 174 R C 1.418 177.739 176.300 0.036 0.000 0.990 174 R CA 0.887 56.983 56.100 -0.006 0.000 1.085 174 R CB 0.106 30.467 30.300 0.102 0.000 0.998 174 R HN 0.620 nan 8.270 nan 0.000 0.484 175 V N -3.940 115.912 119.914 -0.103 0.000 3.485 175 V HA 0.241 4.355 4.120 -0.010 0.000 0.280 175 V C 0.032 176.107 176.094 -0.032 0.000 1.495 175 V CA -0.345 61.933 62.300 -0.037 0.000 1.018 175 V CB 0.398 32.140 31.823 -0.135 0.000 0.818 175 V HN -0.135 nan 8.190 nan 0.000 0.436 176 K N 3.290 123.657 120.400 -0.054 0.000 2.316 176 K HA 0.382 4.695 4.320 -0.010 0.000 0.289 176 K C -1.655 174.934 176.600 -0.019 0.000 1.070 176 K CA -2.294 53.970 56.287 -0.040 0.000 0.928 176 K CB 1.447 33.915 32.500 -0.053 0.000 1.039 176 K HN 0.202 nan 8.250 nan 0.000 0.480 177 P HA -0.159 nan 4.420 nan 0.000 0.219 177 P C 1.037 178.331 177.300 -0.011 0.000 1.146 177 P CA 1.157 64.253 63.100 -0.006 0.000 0.808 177 P CB 0.348 32.045 31.700 -0.004 0.000 0.779 178 G N -1.293 107.498 108.800 -0.014 0.000 2.683 178 G HA2 0.085 4.039 3.960 -0.010 0.000 0.213 178 G HA3 0.085 4.039 3.960 -0.010 0.000 0.213 178 G C 1.345 176.233 174.900 -0.019 0.000 1.142 178 G CA 0.157 45.249 45.100 -0.013 0.000 0.793 178 G HN 0.209 nan 8.290 nan 0.000 0.534 179 L N -0.599 120.608 121.223 -0.028 0.000 2.814 179 L HA 0.373 4.706 4.340 -0.010 0.000 0.183 179 L C 0.207 177.044 176.870 -0.055 0.000 1.362 179 L CA -0.076 54.740 54.840 -0.040 0.000 1.674 179 L CB -0.083 41.951 42.059 -0.042 0.000 1.673 179 L HN -0.167 nan 8.230 nan 0.000 0.869 180 D N 0.567 120.941 120.400 -0.042 0.000 2.767 180 D HA 0.173 4.807 4.640 -0.010 0.000 0.241 180 D C 1.088 177.392 176.300 0.006 0.000 1.187 180 D CA 0.069 54.051 54.000 -0.029 0.000 0.999 180 D CB 0.727 41.529 40.800 0.003 0.000 1.042 180 D HN 0.373 nan 8.370 nan 0.000 0.510 181 G N 0.114 108.909 108.800 -0.009 0.000 2.586 181 G HA2 -0.171 3.783 3.960 -0.010 0.000 0.215 181 G HA3 -0.171 3.783 3.960 -0.010 0.000 0.215 181 G C 1.233 176.144 174.900 0.019 0.000 1.128 181 G CA 0.204 45.308 45.100 0.006 0.000 0.774 181 G HN 0.418 nan 8.290 nan 0.000 0.543 182 L N 0.052 121.289 121.223 0.022 0.000 2.599 182 L HA 0.199 4.533 4.340 -0.010 0.000 0.230 182 L C 2.111 178.998 176.870 0.028 0.000 1.141 182 L CA 0.131 54.986 54.840 0.024 0.000 0.877 182 L CB -0.689 41.386 42.059 0.026 0.000 1.009 182 L HN 0.372 nan 8.230 nan 0.000 0.447 183 G N 0.864 109.717 108.800 0.087 0.000 2.614 183 G HA2 -0.458 3.496 3.960 -0.010 0.000 0.303 183 G HA3 -0.458 3.496 3.960 -0.010 0.000 0.303 183 G C 1.036 175.883 174.900 -0.088 0.000 1.270 183 G CA 0.583 45.770 45.100 0.145 0.000 0.988 183 G HN 0.335 nan 8.290 nan 0.000 0.551 184 A N -1.418 120.972 122.820 -0.716 0.000 1.940 184 A HA 0.129 4.443 4.320 -0.010 0.000 0.219 184 A C 2.594 179.927 177.584 -0.419 0.000 1.176 184 A CA 2.780 54.097 52.037 -1.199 0.000 0.631 184 A CB -0.389 17.872 19.000 -1.231 0.000 0.814 184 A HN 1.606 nan 8.150 nan 0.000 0.446 185 L N 0.025 121.113 121.223 -0.225 0.000 1.970 185 L HA -0.067 4.266 4.340 -0.010 0.000 0.212 185 L C 2.489 179.391 176.870 0.053 0.000 1.071 185 L CA 2.595 57.397 54.840 -0.063 0.000 0.751 185 L CB -1.230 40.806 42.059 -0.037 0.000 0.889 185 L HN 0.302 nan 8.230 nan 0.000 0.432 186 G N -1.513 107.321 108.800 0.057 0.000 2.418 186 G HA2 -0.355 3.599 3.960 -0.010 0.000 0.217 186 G HA3 -0.355 3.599 3.960 -0.010 0.000 0.217 186 G C 1.318 176.269 174.900 0.085 0.000 1.158 186 G CA 1.039 46.196 45.100 0.095 0.000 0.771 186 G HN 0.527 nan 8.290 nan 0.000 0.545 187 D N -0.134 120.347 120.400 0.134 0.000 2.183 187 D HA 0.235 4.868 4.640 -0.010 0.000 0.205 187 D C 2.425 178.933 176.300 0.347 0.000 0.962 187 D CA 1.384 55.524 54.000 0.233 0.000 0.849 187 D CB -0.096 40.983 40.800 0.464 0.000 0.978 187 D HN 0.245 nan 8.370 nan 0.000 0.488 188 A N -0.490 122.495 122.820 0.275 0.000 1.970 188 A HA 0.380 4.694 4.320 -0.010 0.000 0.204 188 A C 2.238 180.104 177.584 0.470 0.000 1.325 188 A CA 0.757 53.067 52.037 0.456 0.000 0.767 188 A CB -0.843 18.121 19.000 -0.059 0.000 0.949 188 A HN 0.252 nan 8.150 nan 0.000 0.481 189 G N -0.673 108.256 108.800 0.214 0.000 2.469 189 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.220 189 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.220 189 G C 1.445 176.514 174.900 0.282 0.000 1.136 189 G CA 1.122 46.344 45.100 0.202 0.000 0.759 189 G HN 0.618 nan 8.290 nan 0.000 0.562 190 W N 0.788 122.131 121.300 0.072 0.000 2.302 190 W HA -0.260 4.394 4.660 -0.010 0.000 0.320 190 W C 2.166 178.765 176.519 0.133 0.000 1.241 190 W CA 1.866 59.216 57.345 0.008 0.000 1.264 190 W CB -0.672 28.689 29.460 -0.165 0.000 1.154 190 W HN 0.368 nan 8.180 nan 0.000 0.483 191 Y N 0.687 121.347 120.300 0.600 0.000 2.114 191 Y HA -0.192 4.352 4.550 -0.010 0.000 0.284 191 Y C 2.921 179.155 175.900 0.557 0.000 1.143 191 Y CA 2.347 60.822 58.100 0.626 0.000 1.135 191 Y CB -1.646 37.092 38.460 0.464 0.000 0.980 191 Y HN 0.002 nan 8.280 nan 0.000 0.499 192 A N 0.499 123.684 122.820 0.610 0.000 1.873 192 A HA -0.215 4.098 4.320 -0.010 0.000 0.218 192 A C 2.302 180.030 177.584 0.240 0.000 1.193 192 A CA 2.156 54.429 52.037 0.393 0.000 0.629 192 A CB -1.270 17.930 19.000 0.333 0.000 0.826 192 A HN 0.469 nan 8.150 nan 0.000 0.447 193 I N -0.895 119.774 120.570 0.165 0.000 2.194 193 I HA -0.322 3.841 4.170 -0.010 0.000 0.246 193 I C 2.692 178.837 176.117 0.047 0.000 1.093 193 I CA 1.932 63.260 61.300 0.048 0.000 1.355 193 I CB -0.335 37.620 38.000 -0.074 0.000 1.046 193 I HN 0.340 nan 8.210 nan 0.000 0.413 194 R N 1.728 122.268 120.500 0.066 0.000 2.083 194 R HA -0.147 4.187 4.340 -0.010 0.000 0.237 194 R C 2.183 178.692 176.300 0.348 0.000 1.137 194 R CA 2.098 58.294 56.100 0.160 0.000 0.951 194 R CB -0.904 29.555 30.300 0.265 0.000 0.851 194 R HN 0.355 nan 8.270 nan 0.000 0.434 195 A N -0.949 122.117 122.820 0.409 0.000 1.902 195 A HA -0.113 4.201 4.320 -0.010 0.000 0.217 195 A C 2.281 179.901 177.584 0.060 0.000 1.181 195 A CA 1.987 54.148 52.037 0.208 0.000 0.623 195 A CB -1.137 17.691 19.000 -0.286 0.000 0.818 195 A HN 0.461 nan 8.150 nan 0.000 0.443 196 T N -0.024 114.584 114.554 0.090 0.000 2.946 196 T HA -0.038 4.306 4.350 -0.010 0.000 0.271 196 T C 1.495 176.291 174.700 0.161 0.000 1.104 196 T CA 1.334 63.515 62.100 0.135 0.000 1.114 196 T CB -0.370 68.606 68.868 0.180 0.000 0.867 196 T HN 0.401 nan 8.240 nan 0.000 0.513 197 L N -0.638 120.649 121.223 0.107 0.000 2.286 197 L HA 0.296 4.630 4.340 -0.010 0.000 0.203 197 L C 2.225 178.892 176.870 -0.339 0.000 1.068 197 L CA 0.331 55.218 54.840 0.078 0.000 0.811 197 L CB -0.296 41.904 42.059 0.236 0.000 0.989 197 L HN 0.183 nan 8.230 nan 0.000 0.467 198 L N 0.301 121.260 121.223 -0.440 0.000 2.131 198 L HA -0.144 4.190 4.340 -0.010 0.000 0.210 198 L C 2.610 179.111 176.870 -0.615 0.000 1.092 198 L CA 1.334 55.568 54.840 -1.010 0.000 0.759 198 L CB -0.148 41.785 42.059 -0.210 0.000 0.903 198 L HN 0.220 nan 8.230 nan 0.000 0.435 199 A N -0.621 121.999 122.820 -0.333 0.000 1.968 199 A HA -0.129 4.184 4.320 -0.010 0.000 0.217 199 A C 1.662 179.067 177.584 -0.298 0.000 1.169 199 A CA 1.379 53.252 52.037 -0.273 0.000 0.638 199 A CB -0.416 18.478 19.000 -0.177 0.000 0.812 199 A HN 0.577 nan 8.150 nan 0.000 0.446 200 N N -0.077 118.427 118.700 -0.327 0.000 2.279 200 N HA 0.019 4.753 4.740 -0.010 0.000 0.226 200 N C 0.064 175.414 175.510 -0.268 0.000 1.126 200 N CA 0.297 53.132 53.050 -0.358 0.000 0.846 200 N CB -0.250 37.961 38.487 -0.460 0.000 1.050 200 N HN 0.673 nan 8.380 nan 0.000 0.502 201 N N 0.454 118.948 118.700 -0.343 0.000 2.800 201 N HA -0.253 4.481 4.740 -0.010 0.000 0.250 201 N C -1.044 174.440 175.510 -0.043 0.000 1.078 201 N CA 0.178 53.087 53.050 -0.235 0.000 0.804 201 N CB -0.915 37.519 38.487 -0.089 0.000 1.135 201 N HN 0.166 nan 8.380 nan 0.000 0.565 202 F N -1.132 118.834 119.950 0.028 0.000 3.028 202 F HA -0.183 4.338 4.527 -0.009 0.000 0.306 202 F C -0.251 175.587 175.800 0.064 0.000 0.896 202 F CA 1.026 59.056 58.000 0.049 0.000 1.184 202 F CB -1.974 37.063 39.000 0.062 0.000 1.213 202 F HN 0.189 nan 8.300 nan 0.000 0.629 203 E N 0.881 121.209 120.200 0.213 0.000 2.158 203 E HA 0.501 4.845 4.350 -0.010 0.000 0.271 203 E C -0.114 176.685 176.600 0.332 0.000 0.911 203 E CA -1.281 55.254 56.400 0.225 0.000 0.767 203 E CB 1.627 31.430 29.700 0.173 0.000 1.120 203 E HN -0.044 nan 8.360 nan 0.000 0.405 204 L N 4.841 126.192 121.223 0.214 0.000 2.559 204 L HA 0.060 4.393 4.340 -0.010 0.000 0.282 204 L C -1.661 175.279 176.870 0.117 0.000 1.232 204 L CA -0.872 54.049 54.840 0.135 0.000 0.885 204 L CB -0.742 41.346 42.059 0.049 0.000 1.131 204 L HN 0.449 nan 8.230 nan 0.000 0.498 205 P HA 0.135 nan 4.420 nan 0.000 0.276 205 P C 0.363 177.362 177.300 -0.503 0.000 1.252 205 P CA -0.614 61.844 63.100 -1.070 0.000 0.802 205 P CB 1.191 31.959 31.700 -1.553 0.000 1.035 206 K N -0.038 120.095 120.400 -0.444 0.000 1.978 206 K HA -0.033 4.280 4.320 -0.010 0.000 0.214 206 K C 1.359 177.858 176.600 -0.168 0.000 1.049 206 K CA 1.912 58.096 56.287 -0.171 0.000 0.939 206 K CB -0.871 31.585 32.500 -0.074 0.000 0.721 206 K HN 0.749 nan 8.250 nan 0.000 0.441 207 T N -3.263 111.168 114.554 -0.206 0.000 2.693 207 T HA 0.644 4.988 4.350 -0.010 0.000 0.278 207 T C -0.596 173.991 174.700 -0.188 0.000 0.994 207 T CA -0.935 61.077 62.100 -0.147 0.000 1.033 207 T CB 2.016 70.834 68.868 -0.083 0.000 1.342 207 T HN -0.158 nan 8.240 nan 0.000 0.538 208 V N 0.726 120.568 119.914 -0.120 0.000 2.752 208 V HA 0.609 4.722 4.120 -0.010 0.000 0.302 208 V C -0.968 175.095 176.094 -0.051 0.000 1.133 208 V CA -0.697 61.536 62.300 -0.111 0.000 0.919 208 V CB 2.073 33.827 31.823 -0.115 0.000 1.026 208 V HN 1.224 nan 8.190 nan 0.000 0.429 209 T N 3.479 118.017 114.554 -0.026 0.000 2.881 209 T HA 0.769 5.113 4.350 -0.010 0.000 0.290 209 T C -0.023 174.684 174.700 0.013 0.000 1.000 209 T CA -0.271 61.846 62.100 0.029 0.000 0.978 209 T CB 1.887 70.794 68.868 0.065 0.000 0.997 209 T HN 0.999 nan 8.240 nan 0.000 0.443 210 A N 2.674 125.531 122.820 0.061 0.000 2.302 210 A HA 0.790 5.104 4.320 -0.010 0.000 0.285 210 A C -0.543 177.044 177.584 0.005 0.000 1.105 210 A CA -0.546 51.478 52.037 -0.022 0.000 0.816 210 A CB 0.022 19.143 19.000 0.201 0.000 1.067 210 A HN 0.645 nan 8.150 nan 0.000 0.489 211 F N 0.873 120.781 119.950 -0.070 0.000 2.375 211 F HA 0.497 5.019 4.527 -0.010 0.000 0.333 211 F C -2.006 173.424 175.800 -0.617 0.000 1.104 211 F CA -2.663 55.182 58.000 -0.257 0.000 1.149 211 F CB -0.245 38.681 39.000 -0.122 0.000 1.190 211 F HN 0.282 nan 8.300 nan 0.000 0.533 212 P HA 0.327 nan 4.420 nan 0.000 0.274 212 P C 0.400 177.593 177.300 -0.178 0.000 1.260 212 P CA 0.274 62.863 63.100 -0.851 0.000 0.793 212 P CB 0.657 32.074 31.700 -0.472 0.000 1.048 213 G N -1.387 107.418 108.800 0.008 0.000 2.140 213 G HA2 -0.021 3.933 3.960 -0.010 0.000 0.211 213 G HA3 -0.021 3.933 3.960 -0.010 0.000 0.211 213 G C 0.336 175.317 174.900 0.135 0.000 1.013 213 G CA -0.147 45.004 45.100 0.084 0.000 0.705 213 G HN 0.746 nan 8.290 nan 0.000 0.508 214 A N -0.841 122.094 122.820 0.192 0.000 2.366 214 A HA 0.723 5.037 4.320 -0.010 0.000 0.249 214 A C 0.415 178.062 177.584 0.105 0.000 1.084 214 A CA 0.401 52.533 52.037 0.158 0.000 0.794 214 A CB 1.114 20.231 19.000 0.194 0.000 1.034 214 A HN 1.252 nan 8.150 nan 0.000 0.491 215 V N 2.596 122.547 119.914 0.061 0.000 2.407 215 V HA 0.386 4.500 4.120 -0.010 0.000 0.291 215 V C -0.958 175.153 176.094 0.029 0.000 1.018 215 V CA -0.337 61.990 62.300 0.046 0.000 0.842 215 V CB 0.938 32.785 31.823 0.040 0.000 0.996 215 V HN 0.672 nan 8.190 nan 0.000 0.426 216 L N 4.993 126.236 121.223 0.034 0.000 2.346 216 L HA 0.581 4.915 4.340 -0.010 0.000 0.274 216 L C 0.326 177.217 176.870 0.035 0.000 1.007 216 L CA -0.392 54.465 54.840 0.028 0.000 0.818 216 L CB 1.910 43.981 42.059 0.019 0.000 1.284 216 L HN 0.808 nan 8.230 nan 0.000 0.424 217 N N 0.925 119.649 118.700 0.041 0.000 2.294 217 N HA 0.037 4.771 4.740 -0.010 0.000 0.248 217 N C 0.599 176.125 175.510 0.026 0.000 1.300 217 N CA -0.166 52.908 53.050 0.039 0.000 0.925 217 N CB 0.243 38.756 38.487 0.044 0.000 1.188 217 N HN 0.599 nan 8.380 nan 0.000 0.512 218 E N -0.846 119.367 120.200 0.022 0.000 2.097 218 E HA -0.230 4.114 4.350 -0.010 0.000 0.196 218 E C 1.437 178.044 176.600 0.011 0.000 1.000 218 E CA 1.848 58.257 56.400 0.015 0.000 0.804 218 E CB -0.380 29.328 29.700 0.012 0.000 0.740 218 E HN 0.731 nan 8.360 nan 0.000 0.454 219 A N 0.113 122.939 122.820 0.009 0.000 2.239 219 A HA 0.127 4.441 4.320 -0.010 0.000 0.209 219 A C 1.673 179.261 177.584 0.006 0.000 1.171 219 A CA 1.024 53.064 52.037 0.005 0.000 0.768 219 A CB -0.418 18.583 19.000 0.002 0.000 0.790 219 A HN 0.377 nan 8.150 nan 0.000 0.478 220 G N -1.761 107.045 108.800 0.010 0.000 2.136 220 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.242 220 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.242 220 G C 0.100 175.006 174.900 0.010 0.000 0.989 220 G CA 0.122 45.227 45.100 0.008 0.000 0.682 220 G HN 0.756 nan 8.290 nan 0.000 0.522 221 V N 1.788 121.714 119.914 0.020 0.000 2.498 221 V HA 0.414 4.528 4.120 -0.010 0.000 0.279 221 V C 1.358 177.470 176.094 0.031 0.000 1.048 221 V CA -0.613 61.704 62.300 0.030 0.000 0.967 221 V CB 1.357 33.211 31.823 0.050 0.000 0.988 221 V HN 0.334 nan 8.190 nan 0.000 0.473 222 I N 5.492 126.064 120.570 0.003 0.000 2.648 222 I HA 0.029 4.193 4.170 -0.010 0.000 0.284 222 I C 0.903 176.974 176.117 -0.076 0.000 1.153 222 I CA 0.438 61.714 61.300 -0.039 0.000 1.426 222 I CB 0.430 38.384 38.000 -0.076 0.000 1.381 222 I HN 0.582 nan 8.210 nan 0.000 0.571 223 L N 4.565 125.743 121.223 -0.075 0.000 2.717 223 L HA 0.204 4.538 4.340 -0.010 0.000 0.239 223 L C 0.227 176.960 176.870 -0.228 0.000 1.086 223 L CA 0.190 54.980 54.840 -0.084 0.000 0.897 223 L CB 0.313 42.407 42.059 0.059 0.000 1.214 223 L HN 0.791 nan 8.230 nan 0.000 0.508 224 S N -0.208 115.385 115.700 -0.178 0.000 2.560 224 S HA 0.586 5.050 4.470 -0.010 0.000 0.283 224 S C -0.794 173.747 174.600 -0.100 0.000 1.141 224 S CA -0.973 57.100 58.200 -0.212 0.000 0.902 224 S CB 1.398 64.512 63.200 -0.144 0.000 1.104 224 S HN 0.253 nan 8.310 nan 0.000 0.454 225 C N 0.058 119.283 119.300 -0.125 0.000 3.224 225 C HA 0.971 5.425 4.460 -0.010 0.000 0.348 225 C C 0.206 175.207 174.990 0.019 0.000 1.242 225 C CA 0.273 59.304 59.018 0.021 0.000 1.180 225 C CB 0.768 28.506 27.740 -0.003 0.000 1.458 225 C HN 1.908 nan 8.230 nan 0.000 0.485 226 G N 0.108 108.884 108.800 -0.039 0.000 3.022 226 G HA2 1.164 5.117 3.960 -0.010 0.000 0.284 226 G HA3 1.164 5.117 3.960 -0.010 0.000 0.284 226 G C -0.829 173.306 174.900 -1.274 0.000 1.375 226 G CA -0.181 44.698 45.100 -0.367 0.000 0.902 226 G HN 2.590 nan 8.290 nan 0.000 0.538 227 A N -0.860 121.032 122.820 -1.547 0.000 2.581 227 A HA 0.722 5.036 4.320 -0.010 0.000 0.294 227 A C -0.475 176.989 177.584 -0.200 0.000 1.035 227 A CA 0.182 51.629 52.037 -0.983 0.000 0.684 227 A CB 0.835 19.602 19.000 -0.388 0.000 1.282 227 A HN 2.083 nan 8.150 nan 0.000 0.417 228 S N 0.548 116.306 115.700 0.096 0.000 2.475 228 S HA 0.785 5.248 4.470 -0.010 0.000 0.298 228 S C -0.616 173.989 174.600 0.010 0.000 1.119 228 S CA -0.650 57.656 58.200 0.177 0.000 1.085 228 S CB 0.735 64.085 63.200 0.250 0.000 1.028 228 S HN 1.082 nan 8.310 nan 0.000 0.489 229 L N 2.444 123.634 121.223 -0.056 0.000 2.417 229 L HA 0.501 4.835 4.340 -0.010 0.000 0.259 229 L C 0.011 176.636 176.870 -0.408 0.000 1.023 229 L CA -0.758 53.917 54.840 -0.275 0.000 0.901 229 L CB 1.115 42.943 42.059 -0.385 0.000 1.227 229 L HN 0.800 nan 8.230 nan 0.000 0.454 230 S N 0.331 115.890 115.700 -0.235 0.000 2.475 230 S HA 0.304 4.768 4.470 -0.010 0.000 0.281 230 S C 0.357 174.877 174.600 -0.132 0.000 1.198 230 S CA -0.745 57.415 58.200 -0.066 0.000 1.063 230 S CB 0.682 63.905 63.200 0.038 0.000 0.972 230 S HN 0.638 nan 8.310 nan 0.000 0.486 231 W N 1.683 122.992 121.300 0.015 0.000 3.310 231 W HA 0.083 4.737 4.660 -0.011 0.000 0.259 231 W C 0.693 177.217 176.519 0.009 0.000 1.324 231 W CA 0.048 57.400 57.345 0.010 0.000 1.636 231 W CB -0.958 28.506 29.460 0.006 0.000 1.104 231 W HN 0.935 nan 8.180 nan 0.000 0.722 232 E N -0.356 119.940 120.200 0.160 0.000 3.449 232 E HA -0.291 4.053 4.350 -0.010 0.000 0.289 232 E C 0.304 176.965 176.600 0.102 0.000 0.870 232 E CA 1.619 58.079 56.400 0.100 0.000 0.946 232 E CB -1.265 28.469 29.700 0.058 0.000 1.476 232 E HN 0.408 nan 8.360 nan 0.000 0.466 233 D N -1.044 119.438 120.400 0.136 0.000 2.559 233 D HA 0.318 4.951 4.640 -0.010 0.000 0.234 233 D C 1.090 177.428 176.300 0.063 0.000 1.226 233 D CA 0.338 54.390 54.000 0.086 0.000 0.830 233 D CB 0.591 41.439 40.800 0.079 0.000 1.028 233 D HN 0.237 nan 8.370 nan 0.000 0.492 234 G N 0.161 109.007 108.800 0.076 0.000 2.238 234 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.217 234 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.217 234 G C 0.250 175.192 174.900 0.070 0.000 0.996 234 G CA -0.573 44.557 45.100 0.050 0.000 0.632 234 G HN 0.397 nan 8.290 nan 0.000 0.503 235 R N 1.196 121.773 120.500 0.129 0.000 2.428 235 R HA 0.659 4.993 4.340 -0.010 0.000 0.294 235 R C 0.356 176.905 176.300 0.416 0.000 1.000 235 R CA 0.465 56.675 56.100 0.183 0.000 0.960 235 R CB 1.407 31.730 30.300 0.038 0.000 1.076 235 R HN 0.429 nan 8.270 nan 0.000 0.475 236 T N -1.587 113.205 114.554 0.397 0.000 2.754 236 T HA 0.881 5.225 4.350 -0.010 0.000 0.296 236 T C -1.005 173.968 174.700 0.455 0.000 1.205 236 T CA -0.842 61.489 62.100 0.385 0.000 1.009 236 T CB 2.094 71.078 68.868 0.192 0.000 1.368 236 T HN 0.699 nan 8.240 nan 0.000 0.509 237 A N 0.301 123.311 122.820 0.317 0.000 2.544 237 A HA 0.890 5.203 4.320 -0.010 0.000 0.291 237 A C -0.585 177.125 177.584 0.210 0.000 1.055 237 A CA -0.355 51.854 52.037 0.288 0.000 0.651 237 A CB 0.948 20.209 19.000 0.434 0.000 1.296 237 A HN 2.040 nan 8.150 nan 0.000 0.431 238 T N -1.241 113.440 114.554 0.211 0.000 2.923 238 T HA 0.751 5.095 4.350 -0.010 0.000 0.311 238 T C -0.409 174.433 174.700 0.236 0.000 1.183 238 T CA 0.045 62.305 62.100 0.267 0.000 1.020 238 T CB 0.878 69.961 68.868 0.359 0.000 1.165 238 T HN 1.896 nan 8.240 nan 0.000 0.482 239 I N -0.906 119.801 120.570 0.229 0.000 3.206 239 I HA 0.976 5.139 4.170 -0.010 0.000 0.313 239 I C -1.753 174.573 176.117 0.350 0.000 1.103 239 I CA -1.709 59.729 61.300 0.230 0.000 0.985 239 I CB 2.422 40.510 38.000 0.147 0.000 1.240 239 I HN 0.785 nan 8.210 nan 0.000 0.464 240 Y N 2.563 122.957 120.300 0.157 0.000 2.357 240 Y HA 0.563 5.107 4.550 -0.010 0.000 0.319 240 Y C -1.179 174.799 175.900 0.131 0.000 1.225 240 Y CA -1.371 56.818 58.100 0.149 0.000 1.095 240 Y CB 1.367 39.950 38.460 0.206 0.000 1.302 240 Y HN 1.149 nan 8.280 nan 0.000 0.429 241 C N 2.590 121.647 119.300 -0.405 0.000 2.898 241 C HA 1.005 5.459 4.460 -0.010 0.000 0.304 241 C C -0.658 173.943 174.990 -0.647 0.000 1.237 241 C CA -0.593 58.182 59.018 -0.405 0.000 1.529 241 C CB 1.293 28.909 27.740 -0.206 0.000 2.021 241 C HN 1.114 nan 8.230 nan 0.000 0.474 242 S N 0.429 115.756 115.700 -0.621 0.000 2.558 242 S HA 0.693 5.157 4.470 -0.010 0.000 0.277 242 S C -1.012 173.245 174.600 -0.572 0.000 1.143 242 S CA -0.351 57.510 58.200 -0.564 0.000 0.865 242 S CB 1.023 63.963 63.200 -0.432 0.000 1.102 242 S HN 0.732 nan 8.310 nan 0.000 0.454 243 F N 2.283 121.942 119.950 -0.485 0.000 2.695 243 F HA 0.450 4.971 4.527 -0.011 0.000 0.303 243 F C 1.092 176.660 175.800 -0.387 0.000 1.091 243 F CA -0.210 57.385 58.000 -0.675 0.000 1.300 243 F CB 0.109 38.932 39.000 -0.295 0.000 1.071 243 F HN 0.458 nan 8.300 nan 0.000 0.578 244 L N -1.152 120.021 121.223 -0.084 0.000 2.766 244 L HA 0.500 4.834 4.340 -0.010 0.000 0.242 244 L C 0.721 177.578 176.870 -0.021 0.000 1.136 244 L CA -0.082 54.746 54.840 -0.021 0.000 0.933 244 L CB -0.113 41.954 42.059 0.014 0.000 1.241 244 L HN -0.053 nan 8.230 nan 0.000 0.522 245 A N -0.087 122.698 122.820 -0.058 0.000 2.384 245 A HA 0.518 4.831 4.320 -0.010 0.000 0.312 245 A C -0.579 177.016 177.584 0.018 0.000 1.113 245 A CA -0.566 51.471 52.037 -0.001 0.000 0.779 245 A CB 0.901 19.916 19.000 0.026 0.000 1.307 245 A HN 0.131 nan 8.150 nan 0.000 0.436 246 N N -0.169 118.565 118.700 0.057 0.000 2.407 246 N HA 0.175 4.909 4.740 -0.010 0.000 0.250 246 N C -0.073 175.505 175.510 0.113 0.000 1.236 246 N CA -0.169 52.930 53.050 0.081 0.000 0.879 246 N CB 0.130 38.663 38.487 0.078 0.000 1.088 246 N HN 0.635 nan 8.380 nan 0.000 0.450 247 L N 2.847 124.156 121.223 0.143 0.000 2.706 247 L HA 0.016 4.350 4.340 -0.010 0.000 0.282 247 L C -0.312 176.684 176.870 0.210 0.000 1.219 247 L CA 1.387 56.349 54.840 0.203 0.000 0.935 247 L CB -0.629 41.542 42.059 0.187 0.000 1.204 247 L HN 0.682 nan 8.230 nan 0.000 0.491 251 I N 1.731 122.212 120.570 -0.148 0.000 2.439 251 I HA 0.270 4.434 4.170 -0.010 0.000 0.285 251 I C -0.534 175.500 176.117 -0.138 0.000 1.021 251 I CA -0.325 60.808 61.300 -0.278 0.000 1.091 251 I CB 2.158 39.832 38.000 -0.543 0.000 1.242 251 I HN 0.207 nan 8.210 nan 0.000 0.439 252 T N 5.560 120.081 114.554 -0.055 0.000 2.770 252 T HA 0.665 5.009 4.350 -0.010 0.000 0.283 252 T C -0.327 174.386 174.700 0.021 0.000 0.988 252 T CA -0.503 61.597 62.100 0.001 0.000 0.957 252 T CB 1.377 70.272 68.868 0.045 0.000 0.930 252 T HN 0.621 nan 8.240 nan 0.000 0.443 253 A N 4.353 127.206 122.820 0.054 0.000 2.332 253 A HA 0.753 5.067 4.320 -0.010 0.000 0.300 253 A C -0.459 177.258 177.584 0.221 0.000 1.153 253 A CA -0.681 51.430 52.037 0.123 0.000 0.764 253 A CB 0.443 19.498 19.000 0.091 0.000 1.174 253 A HN 0.875 nan 8.150 nan 0.000 0.467 254 I N 3.396 124.055 120.570 0.147 0.000 2.359 254 I HA 0.458 4.622 4.170 -0.010 0.000 0.284 254 I C 0.886 176.951 176.117 -0.087 0.000 1.018 254 I CA -0.270 61.068 61.300 0.064 0.000 1.173 254 I CB 1.621 39.642 38.000 0.034 0.000 1.326 254 I HN 0.704 nan 8.210 nan 0.000 0.462 255 G N 2.916 111.487 108.800 -0.382 0.000 2.552 255 G HA2 0.263 4.217 3.960 -0.010 0.000 0.318 255 G HA3 0.263 4.217 3.960 -0.010 0.000 0.318 255 G C 0.583 175.161 174.900 -0.536 0.000 1.240 255 G CA -0.203 44.392 45.100 -0.842 0.000 1.002 255 G HN 0.461 nan 8.290 nan 0.000 0.493 256 T N -0.608 113.658 114.554 -0.481 0.000 2.867 256 T HA -0.038 4.305 4.350 -0.010 0.000 0.268 256 T C 1.868 176.402 174.700 -0.276 0.000 1.057 256 T CA 1.427 63.347 62.100 -0.300 0.000 1.136 256 T CB -0.159 68.566 68.868 -0.237 0.000 0.874 256 T HN 0.488 nan 8.240 nan 0.000 0.466 257 K N -0.744 119.450 120.400 -0.343 0.000 2.440 257 K HA 0.356 4.669 4.320 -0.010 0.000 0.207 257 K C 0.666 177.163 176.600 -0.171 0.000 1.112 257 K CA -0.192 55.962 56.287 -0.221 0.000 1.036 257 K CB 1.688 34.085 32.500 -0.172 0.000 0.935 257 K HN 0.193 nan 8.250 nan 0.000 0.564 258 G N 0.296 108.917 108.800 -0.298 0.000 2.694 258 G HA2 0.497 4.451 3.960 -0.010 0.000 0.290 258 G HA3 0.497 4.451 3.960 -0.010 0.000 0.290 258 G C -1.289 173.680 174.900 0.116 0.000 1.386 258 G CA -0.315 44.794 45.100 0.015 0.000 0.872 258 G HN -0.136 nan 8.290 nan 0.000 0.475 259 T N 0.440 115.230 114.554 0.393 0.000 2.879 259 T HA 0.507 4.851 4.350 -0.010 0.000 0.290 259 T C -1.154 173.808 174.700 0.435 0.000 0.993 259 T CA -0.290 62.037 62.100 0.378 0.000 0.975 259 T CB 1.573 70.578 68.868 0.228 0.000 0.981 259 T HN 0.525 nan 8.240 nan 0.000 0.439 260 L N 3.714 125.162 121.223 0.375 0.000 2.346 260 L HA 0.767 5.100 4.340 -0.010 0.000 0.276 260 L C -0.721 176.164 176.870 0.025 0.000 1.006 260 L CA -0.319 54.622 54.840 0.169 0.000 0.817 260 L CB 1.092 43.182 42.059 0.053 0.000 1.272 260 L HN 0.546 nan 8.230 nan 0.000 0.421 261 R N 3.907 124.375 120.500 -0.054 0.000 2.673 261 R HA 0.769 5.103 4.340 -0.010 0.000 0.281 261 R C -1.788 174.365 176.300 -0.245 0.000 0.991 261 R CA -0.948 55.063 56.100 -0.149 0.000 0.896 261 R CB 2.453 32.661 30.300 -0.154 0.000 1.201 261 R HN 0.444 nan 8.270 nan 0.000 0.457 262 V N 3.224 122.964 119.914 -0.289 0.000 2.482 262 V HA 0.211 4.325 4.120 -0.010 0.000 0.295 262 V C 0.482 176.448 176.094 -0.215 0.000 1.026 262 V CA -0.817 61.337 62.300 -0.245 0.000 0.856 262 V CB 1.431 33.140 31.823 -0.190 0.000 1.001 262 V HN 0.833 nan 8.190 nan 0.000 0.424 263 H N 2.070 121.160 119.070 0.032 0.000 2.547 263 H HA 0.029 4.579 4.556 -0.010 0.000 0.272 263 H C 0.645 175.950 175.328 -0.038 0.000 0.989 263 H CA 1.371 57.449 56.048 0.050 0.000 1.214 263 H CB 0.400 30.238 29.762 0.127 0.000 1.389 263 H HN 0.895 nan 8.280 nan 0.000 0.577 264 D N -1.205 119.153 120.400 -0.070 0.000 3.505 264 D HA 0.114 4.748 4.640 -0.010 0.000 0.197 264 D C 1.056 177.280 176.300 -0.128 0.000 1.138 264 D CA 0.187 54.033 54.000 -0.256 0.000 1.372 264 D CB 0.018 40.491 40.800 -0.546 0.000 0.945 264 D HN 0.146 nan 8.370 nan 0.000 0.175 265 F N -0.873 118.844 119.950 -0.390 0.000 2.391 265 F HA -0.177 4.344 4.527 -0.011 0.000 0.656 265 F C -1.288 174.137 175.800 -0.624 0.000 0.493 265 F CA 0.232 57.917 58.000 -0.525 0.000 1.253 265 F CB -1.252 37.348 39.000 -0.667 0.000 2.036 265 F HN 0.167 nan 8.300 nan 0.000 0.261 266 I N 4.643 124.409 120.570 -1.340 0.000 2.328 266 I HA 0.452 4.616 4.170 -0.010 0.000 0.287 266 I C -0.226 175.519 176.117 -0.619 0.000 1.012 266 I CA -1.042 59.533 61.300 -1.208 0.000 1.195 266 I CB 1.127 38.072 38.000 -1.758 0.000 1.350 266 I HN 0.198 nan 8.210 nan 0.000 0.464 267 I N 6.677 127.058 120.570 -0.315 0.000 8.182 267 I HA -0.154 4.010 4.170 -0.010 0.000 0.126 267 I C -2.094 173.900 176.117 -0.205 0.000 1.835 267 I CA -0.302 60.886 61.300 -0.185 0.000 2.072 267 I CB -1.590 36.309 38.000 -0.169 0.000 3.753 267 I HN 0.464 nan 8.210 nan 0.000 0.180 268 P HA 0.100 nan 4.420 nan 0.000 0.275 268 P C 0.914 178.143 177.300 -0.118 0.000 1.270 268 P CA 0.108 63.099 63.100 -0.182 0.000 0.791 268 P CB 0.590 32.252 31.700 -0.063 0.000 1.089 269 Y N -0.641 119.663 120.300 0.006 0.000 2.181 269 Y HA -0.047 4.497 4.550 -0.010 0.000 0.288 269 Y C 1.357 177.260 175.900 0.004 0.000 1.146 269 Y CA 1.549 59.652 58.100 0.005 0.000 1.164 269 Y CB -0.346 38.120 38.460 0.010 0.000 0.982 269 Y HN 0.204 nan 8.280 nan 0.000 0.515 270 K N 0.336 120.833 120.400 0.162 0.000 2.443 270 K HA 0.126 4.440 4.320 -0.010 0.000 0.252 270 K C 0.535 177.171 176.600 0.061 0.000 0.933 270 K CA -0.337 56.006 56.287 0.093 0.000 0.792 270 K CB 1.979 34.529 32.500 0.084 0.000 1.185 270 K HN 0.175 nan 8.250 nan 0.000 0.425 271 E N 1.114 121.339 120.200 0.043 0.000 2.401 271 E HA -0.184 4.160 4.350 -0.010 0.000 0.199 271 E C 0.844 177.466 176.600 0.036 0.000 1.023 271 E CA 1.733 58.154 56.400 0.034 0.000 0.859 271 E CB -0.084 29.631 29.700 0.025 0.000 0.780 271 E HN 0.663 nan 8.360 nan 0.000 0.523 272 T N -1.042 113.534 114.554 0.037 0.000 2.852 272 T HA -0.109 4.235 4.350 -0.010 0.000 0.256 272 T C 0.901 175.625 174.700 0.040 0.000 1.038 272 T CA 0.721 62.840 62.100 0.033 0.000 1.141 272 T CB -0.271 68.613 68.868 0.026 0.000 0.869 272 T HN 0.485 nan 8.240 nan 0.000 0.439 273 E N 0.590 120.820 120.200 0.049 0.000 2.263 273 E HA 0.709 5.053 4.350 -0.010 0.000 0.264 273 E C -1.424 175.214 176.600 0.064 0.000 0.923 273 E CA -1.647 54.784 56.400 0.052 0.000 0.802 273 E CB 2.147 31.874 29.700 0.045 0.000 1.228 273 E HN 0.339 nan 8.360 nan 0.000 0.417 274 A N 1.331 124.190 122.820 0.065 0.000 2.427 274 A HA 0.626 4.940 4.320 -0.010 0.000 0.298 274 A C -1.072 176.551 177.584 0.064 0.000 1.036 274 A CA -0.690 51.392 52.037 0.077 0.000 0.701 274 A CB 1.972 21.036 19.000 0.107 0.000 1.250 274 A HN 0.478 nan 8.150 nan 0.000 0.412 275 S N 0.317 116.051 115.700 0.056 0.000 2.632 275 S HA 0.957 5.421 4.470 -0.010 0.000 0.289 275 S C -0.999 173.622 174.600 0.036 0.000 1.115 275 S CA -0.441 57.733 58.200 -0.044 0.000 0.889 275 S CB 1.430 64.609 63.200 -0.035 0.000 1.116 275 S HN 1.327 nan 8.310 nan 0.000 0.486 276 F N -1.815 118.098 119.950 -0.061 0.000 2.713 276 F HA 0.703 5.224 4.527 -0.010 0.000 0.311 276 F C -0.315 175.358 175.800 -0.212 0.000 1.141 276 F CA -0.998 56.912 58.000 -0.150 0.000 0.939 276 F CB 0.229 39.123 39.000 -0.176 0.000 1.325 276 F HN 0.406 nan 8.300 nan 0.000 0.453 277 T N 0.371 114.925 114.554 -0.000 0.000 2.754 277 T HA 0.613 4.957 4.350 -0.010 0.000 0.286 277 T C -0.741 173.870 174.700 -0.147 0.000 0.997 277 T CA -0.135 61.903 62.100 -0.104 0.000 0.982 277 T CB 1.012 69.836 68.868 -0.073 0.000 1.027 277 T HN 0.760 nan 8.240 nan 0.000 0.529 278 T N 1.197 115.635 114.554 -0.194 0.000 3.435 278 T HA 0.512 4.856 4.350 -0.010 0.000 0.344 278 T C -1.332 173.410 174.700 0.071 0.000 1.211 278 T CA -0.634 61.356 62.100 -0.184 0.000 1.104 278 T CB 1.430 69.956 68.868 -0.570 0.000 1.196 278 T HN 0.611 nan 8.240 nan 0.000 0.471 279 S N 2.401 118.279 115.700 0.297 0.000 2.566 279 S HA 0.811 5.275 4.470 -0.010 0.000 0.273 279 S C -1.273 173.497 174.600 0.283 0.000 1.157 279 S CA -0.360 57.994 58.200 0.256 0.000 0.938 279 S CB 1.519 64.855 63.200 0.226 0.000 1.087 279 S HN 0.682 nan 8.310 nan 0.000 0.474 280 T N 3.987 118.666 114.554 0.208 0.000 2.900 280 T HA 0.511 4.855 4.350 -0.010 0.000 0.303 280 T C -0.614 174.139 174.700 0.089 0.000 1.142 280 T CA -0.810 61.372 62.100 0.136 0.000 1.007 280 T CB 1.586 70.534 68.868 0.133 0.000 1.156 280 T HN 0.702 nan 8.240 nan 0.000 0.490 281 K N 0.549 120.966 120.400 0.029 0.000 2.975 281 K HA -0.186 4.128 4.320 -0.010 0.000 0.257 281 K C 0.069 176.694 176.600 0.041 0.000 1.005 281 K CA 0.604 56.891 56.287 0.001 0.000 0.738 281 K CB -1.433 31.071 32.500 0.007 0.000 1.236 281 K HN 0.914 nan 8.250 nan 0.000 0.483 282 A N 0.199 123.057 122.820 0.064 0.000 2.388 282 A HA 0.498 4.811 4.320 -0.010 0.000 0.257 282 A C 0.019 177.628 177.584 0.042 0.000 1.095 282 A CA 0.235 52.325 52.037 0.089 0.000 0.791 282 A CB 0.355 19.456 19.000 0.169 0.000 1.029 282 A HN 0.528 nan 8.150 nan 0.000 0.489 283 W N 1.590 122.661 121.300 -0.382 0.000 2.803 283 W HA 0.538 5.192 4.660 -0.011 0.000 0.424 283 W C -2.019 174.098 176.519 -0.669 0.000 1.092 283 W CA -0.837 56.136 57.345 -0.619 0.000 1.184 283 W CB 0.969 30.251 29.460 -0.298 0.000 1.470 283 W HN 0.556 nan 8.180 nan 0.000 0.598 284 F N 1.700 121.069 119.950 -0.968 0.000 2.509 284 F HA 0.306 4.827 4.527 -0.010 0.000 0.334 284 F C 0.752 176.319 175.800 -0.389 0.000 1.060 284 F CA -0.757 56.814 58.000 -0.715 0.000 0.997 284 F CB 0.355 38.803 39.000 -0.921 0.000 1.271 284 F HN 0.150 nan 8.300 nan 0.000 0.488 285 N N -0.580 118.129 118.700 0.015 0.000 2.347 285 N HA 0.056 4.790 4.740 -0.010 0.000 0.253 285 N C 0.422 175.940 175.510 0.012 0.000 1.274 285 N CA -0.312 52.761 53.050 0.038 0.000 0.941 285 N CB -0.004 38.511 38.487 0.045 0.000 1.200 285 N HN 0.711 nan 8.380 nan 0.000 0.514 286 D N -0.818 119.608 120.400 0.044 0.000 2.170 286 D HA -0.230 4.404 4.640 -0.010 0.000 0.193 286 D C 1.071 177.369 176.300 -0.002 0.000 1.004 286 D CA 1.354 55.379 54.000 0.042 0.000 0.860 286 D CB -0.069 40.756 40.800 0.042 0.000 0.931 286 D HN 0.437 nan 8.370 nan 0.000 0.448 287 L N -0.198 121.008 121.223 -0.028 0.000 2.629 287 L HA 0.209 4.543 4.340 -0.010 0.000 0.230 287 L C 0.287 177.080 176.870 -0.128 0.000 1.151 287 L CA 0.147 54.951 54.840 -0.060 0.000 0.924 287 L CB 0.193 42.227 42.059 -0.043 0.000 1.137 287 L HN 0.034 nan 8.230 nan 0.000 0.457 288 V N -0.459 119.348 119.914 -0.178 0.000 5.175 288 V HA -0.355 3.759 4.120 -0.010 0.000 0.279 288 V C 1.582 177.483 176.094 -0.321 0.000 0.571 288 V CA 1.451 63.523 62.300 -0.380 0.000 0.694 288 V CB -2.849 28.647 31.823 -0.544 0.000 0.525 288 V HN 0.640 nan 8.190 nan 0.000 1.093 289 T N -1.637 112.825 114.554 -0.153 0.000 3.081 289 T HA 0.600 4.944 4.350 -0.010 0.000 0.250 289 T C 0.521 175.207 174.700 -0.023 0.000 1.100 289 T CA 1.384 63.430 62.100 -0.090 0.000 1.038 289 T CB 0.154 68.995 68.868 -0.044 0.000 0.962 289 T HN 1.617 nan 8.240 nan 0.000 0.516 290 A N -0.460 122.374 122.820 0.024 0.000 2.544 290 A HA 0.535 4.849 4.320 -0.010 0.000 0.291 290 A C -2.191 175.588 177.584 0.324 0.000 1.055 290 A CA -0.987 51.165 52.037 0.192 0.000 0.651 290 A CB 0.074 19.164 19.000 0.151 0.000 1.296 290 A HN 0.284 nan 8.150 nan 0.000 0.431 291 W N 1.090 122.477 121.300 0.145 0.000 2.287 291 W HA 0.414 5.068 4.660 -0.011 0.000 0.313 291 W C 1.535 178.086 176.519 0.053 0.000 1.267 291 W CA 0.497 57.904 57.345 0.104 0.000 1.201 291 W CB 1.122 30.620 29.460 0.062 0.000 1.196 291 W HN 0.707 nan 8.180 nan 0.000 0.536 292 V N 0.367 120.407 119.914 0.210 0.000 2.407 292 V HA -0.030 4.084 4.120 -0.010 0.000 0.245 292 V C 0.687 176.881 176.094 0.167 0.000 1.041 292 V CA 1.324 63.720 62.300 0.160 0.000 1.040 292 V CB -0.759 31.141 31.823 0.128 0.000 0.671 292 V HN 0.514 nan 8.190 nan 0.000 0.455 293 S N 1.055 116.875 115.700 0.200 0.000 2.496 293 S HA 0.558 5.022 4.470 -0.010 0.000 0.221 293 S C -2.412 172.326 174.600 0.231 0.000 1.260 293 S CA -1.021 57.283 58.200 0.173 0.000 1.181 293 S CB 1.051 64.330 63.200 0.132 0.000 1.136 293 S HN 0.505 nan 8.310 nan 0.000 0.467 294 P HA 0.310 nan 4.420 nan 0.000 0.272 294 P C -2.428 174.909 177.300 0.062 0.000 1.230 294 P CA -1.015 62.157 63.100 0.119 0.000 0.788 294 P CB -0.506 31.143 31.700 -0.085 0.000 0.949 295 P HA 0.010 nan 4.420 nan 0.000 0.266 295 P C -0.090 177.178 177.300 -0.053 0.000 1.195 295 P CA 0.227 63.337 63.100 0.018 0.000 0.768 295 P CB 0.335 32.047 31.700 0.021 0.000 0.838 296 S N 1.330 116.977 115.700 -0.089 0.000 2.608 296 S HA 0.438 4.902 4.470 -0.010 0.000 0.291 296 S C -0.267 174.143 174.600 -0.316 0.000 1.146 296 S CA -0.818 57.282 58.200 -0.166 0.000 1.043 296 S CB 1.482 64.595 63.200 -0.146 0.000 1.037 296 S HN 0.330 nan 8.310 nan 0.000 0.520 297 E N 2.219 122.249 120.200 -0.283 0.000 2.113 297 E HA 0.379 4.722 4.350 -0.010 0.000 0.273 297 E C -0.117 176.256 176.600 -0.378 0.000 0.924 297 E CA -0.532 55.667 56.400 -0.335 0.000 0.764 297 E CB 0.569 30.168 29.700 -0.168 0.000 1.104 297 E HN 0.643 nan 8.360 nan 0.000 0.406 298 H N 1.050 119.814 119.070 -0.509 0.000 2.277 298 H HA 0.563 5.112 4.556 -0.011 0.000 0.301 298 H C 0.183 175.206 175.328 -0.508 0.000 1.655 298 H CA -0.231 55.491 56.048 -0.544 0.000 1.483 298 H CB 0.835 30.127 29.762 -0.782 0.000 1.741 298 H HN 0.321 nan 8.280 nan 0.000 0.712 299 T N 0.039 114.448 114.554 -0.241 0.000 3.033 299 T HA 0.305 4.649 4.350 -0.010 0.000 0.362 299 T C -1.480 173.183 174.700 -0.062 0.000 1.723 299 T CA -0.573 61.435 62.100 -0.153 0.000 1.110 299 T CB 1.357 70.177 68.868 -0.081 0.000 1.515 299 T HN 0.403 nan 8.240 nan 0.000 0.484 300 V N 2.578 122.490 119.914 -0.003 0.000 2.888 300 V HA 0.774 4.888 4.120 -0.010 0.000 0.309 300 V C -1.535 174.584 176.094 0.041 0.000 1.114 300 V CA -0.879 61.442 62.300 0.034 0.000 0.940 300 V CB 2.159 34.032 31.823 0.084 0.000 1.021 300 V HN 0.730 nan 8.190 nan 0.000 0.426 301 K N 2.893 123.314 120.400 0.034 0.000 2.249 301 K HA 0.565 4.879 4.320 -0.010 0.000 0.280 301 K C -0.014 176.612 176.600 0.043 0.000 1.033 301 K CA 0.175 56.482 56.287 0.033 0.000 0.946 301 K CB 1.203 33.717 32.500 0.023 0.000 1.005 301 K HN 0.873 nan 8.250 nan 0.000 0.469 302 T N -0.708 113.872 114.554 0.044 0.000 3.250 302 T HA 0.158 4.502 4.350 -0.010 0.000 0.391 302 T C 0.686 175.406 174.700 0.033 0.000 1.502 302 T CA -0.779 61.350 62.100 0.047 0.000 1.320 302 T CB 0.160 69.065 68.868 0.062 0.000 1.102 302 T HN 0.658 nan 8.240 nan 0.000 0.610 303 E N 1.993 122.208 120.200 0.025 0.000 2.209 303 E HA -0.099 4.245 4.350 -0.010 0.000 0.196 303 E C 0.431 177.036 176.600 0.008 0.000 0.993 303 E CA 0.410 56.818 56.400 0.014 0.000 0.819 303 E CB 0.016 29.721 29.700 0.009 0.000 0.745 303 E HN 0.503 nan 8.360 nan 0.000 0.477 304 L N 1.248 122.479 121.223 0.013 0.000 2.333 304 L HA 0.454 4.787 4.340 -0.010 0.000 0.280 304 L C -2.654 174.225 176.870 0.015 0.000 1.004 304 L CA -2.759 52.084 54.840 0.004 0.000 0.820 304 L CB 1.817 43.876 42.059 0.001 0.000 1.247 304 L HN -0.210 nan 8.230 nan 0.000 0.416 305 P HA -0.002 nan 4.420 nan 0.000 0.269 305 P C -0.131 177.185 177.300 0.027 0.000 1.211 305 P CA -0.027 63.083 63.100 0.017 0.000 0.781 305 P CB 0.381 32.083 31.700 0.003 0.000 0.877 306 Q N 1.938 121.768 119.800 0.049 0.000 2.084 306 Q HA -0.208 4.125 4.340 -0.010 0.000 0.202 306 Q C 1.440 177.458 176.000 0.029 0.000 0.978 306 Q CA 1.240 57.090 55.803 0.078 0.000 0.844 306 Q CB -0.714 28.101 28.738 0.129 0.000 0.898 306 Q HN 0.511 nan 8.270 nan 0.000 0.426 307 E N 1.384 121.583 120.200 -0.001 0.000 2.204 307 E HA -0.135 4.209 4.350 -0.010 0.000 0.194 307 E C 1.819 178.360 176.600 -0.098 0.000 0.989 307 E CA 1.215 57.578 56.400 -0.062 0.000 0.824 307 E CB -0.169 29.498 29.700 -0.055 0.000 0.756 307 E HN 0.442 nan 8.360 nan 0.000 0.477 308 A N 1.598 124.384 122.820 -0.058 0.000 1.874 308 A HA 0.003 4.316 4.320 -0.010 0.000 0.214 308 A C 1.789 179.335 177.584 -0.064 0.000 1.189 308 A CA 0.769 52.770 52.037 -0.061 0.000 0.615 308 A CB -0.639 18.337 19.000 -0.040 0.000 0.830 308 A HN 0.388 nan 8.150 nan 0.000 0.443 312 R N 0.655 121.103 120.500 -0.087 0.000 2.323 312 R HA -0.041 4.293 4.340 -0.010 0.000 0.198 312 R C 1.578 177.852 176.300 -0.043 0.000 0.988 312 R CA 1.632 57.705 56.100 -0.046 0.000 1.041 312 R CB 0.329 30.608 30.300 -0.034 0.000 0.926 312 R HN 0.540 nan 8.270 nan 0.000 0.476 313 E N -1.051 119.100 120.200 -0.081 0.000 2.490 313 E HA -0.015 4.329 4.350 -0.010 0.000 0.209 313 E C 0.836 177.382 176.600 -0.089 0.000 0.971 313 E CA -0.068 56.286 56.400 -0.076 0.000 0.988 313 E CB -0.178 29.475 29.700 -0.079 0.000 1.029 313 E HN 0.208 nan 8.360 nan 0.000 0.496 314 F N 1.627 121.419 119.950 -0.263 0.000 2.269 314 F HA 0.165 4.684 4.527 -0.014 0.000 0.301 314 F C 0.925 176.616 175.800 -0.182 0.000 1.082 314 F CA 0.827 58.675 58.000 -0.253 0.000 1.360 314 F CB -0.466 38.405 39.000 -0.216 0.000 1.041 314 F HN 0.019 nan 8.300 nan 0.000 0.512 315 A N 2.065 124.792 122.820 -0.154 0.000 2.752 315 A HA 0.112 4.425 4.320 -0.010 0.000 0.292 315 A C 0.520 177.970 177.584 -0.223 0.000 1.597 315 A CA -0.081 51.827 52.037 -0.216 0.000 1.241 315 A CB -0.725 18.212 19.000 -0.105 0.000 1.061 315 A HN 0.232 nan 8.150 nan 0.000 0.576 316 R N 3.336 123.628 120.500 -0.347 0.000 3.220 316 R HA 0.194 4.527 4.340 -0.010 0.000 0.324 316 R C 0.774 176.903 176.300 -0.285 0.000 1.283 316 R CA -0.660 55.292 56.100 -0.248 0.000 1.387 316 R CB -0.352 29.816 30.300 -0.221 0.000 1.413 316 R HN 0.685 nan 8.270 nan 0.000 0.610 317 L N 0.023 121.105 121.223 -0.236 0.000 3.483 317 L HA -0.461 3.872 4.340 -0.010 0.000 0.151 317 L C 1.506 178.231 176.870 -0.242 0.000 4.092 317 L CA 2.727 57.451 54.840 -0.194 0.000 0.973 317 L CB -2.306 39.693 42.059 -0.100 0.000 3.295 317 L HN 0.465 nan 8.230 nan 0.000 0.581 332 W N 3.923 125.244 121.300 0.035 0.000 2.315 332 W HA -0.123 4.530 4.660 -0.011 0.000 0.323 332 W C -0.556 175.957 176.519 -0.009 0.000 1.233 332 W CA 2.310 59.647 57.345 -0.014 0.000 1.267 332 W CB -1.913 27.652 29.460 0.175 0.000 1.160 332 W HN 0.183 nan 8.180 nan 0.000 0.474 333 P HA -0.114 nan 4.420 nan 0.000 0.223 333 P C 1.553 179.024 177.300 0.285 0.000 1.151 333 P CA 1.934 65.256 63.100 0.370 0.000 0.787 333 P CB 0.046 31.885 31.700 0.232 0.000 0.788 334 S N -0.127 115.598 115.700 0.041 0.000 2.335 334 S HA -0.099 4.365 4.470 -0.010 0.000 0.217 334 S C 1.838 176.351 174.600 -0.145 0.000 1.032 334 S CA 0.565 58.738 58.200 -0.045 0.000 0.985 334 S CB -0.915 62.208 63.200 -0.129 0.000 0.896 334 S HN -0.040 nan 8.310 nan 0.000 0.445 335 I N 1.704 122.000 120.570 -0.458 0.000 2.567 335 I HA -0.030 4.134 4.170 -0.010 0.000 0.257 335 I C 2.102 178.071 176.117 -0.247 0.000 1.184 335 I CA 1.044 62.054 61.300 -0.484 0.000 1.451 335 I CB -0.579 36.824 38.000 -0.994 0.000 1.089 335 I HN 0.208 nan 8.210 nan 0.000 0.441 336 S N 0.343 115.981 115.700 -0.104 0.000 2.355 336 S HA -0.156 4.308 4.470 -0.010 0.000 0.222 336 S C 2.124 176.617 174.600 -0.178 0.000 1.031 336 S CA 1.225 59.386 58.200 -0.064 0.000 0.993 336 S CB -0.342 62.859 63.200 0.002 0.000 0.859 336 S HN 0.508 nan 8.310 nan 0.000 0.453 337 R N 1.321 121.842 120.500 0.035 0.000 2.148 337 R HA 0.006 4.340 4.340 -0.010 0.000 0.227 337 R C 1.911 178.226 176.300 0.024 0.000 1.103 337 R CA 1.045 57.239 56.100 0.158 0.000 0.983 337 R CB -0.019 30.553 30.300 0.454 0.000 0.874 337 R HN 0.280 nan 8.270 nan 0.000 0.451 338 K N -0.784 119.589 120.400 -0.044 0.000 2.057 338 K HA -0.108 4.205 4.320 -0.010 0.000 0.206 338 K C 2.101 178.623 176.600 -0.129 0.000 1.050 338 K CA 1.796 58.046 56.287 -0.061 0.000 0.935 338 K CB -0.195 32.272 32.500 -0.056 0.000 0.715 338 K HN 0.152 nan 8.250 nan 0.000 0.439 339 T N 0.229 114.617 114.554 -0.276 0.000 2.896 339 T HA -0.143 4.201 4.350 -0.010 0.000 0.263 339 T C 1.988 176.436 174.700 -0.419 0.000 1.050 339 T CA 1.134 62.949 62.100 -0.476 0.000 1.140 339 T CB 0.037 68.336 68.868 -0.949 0.000 0.877 339 T HN 0.065 nan 8.240 nan 0.000 0.457 340 Q N 0.371 120.007 119.800 -0.273 0.000 2.096 340 Q HA -0.028 4.306 4.340 -0.010 0.000 0.204 340 Q C 2.093 178.112 176.000 0.032 0.000 0.982 340 Q CA 1.571 57.416 55.803 0.069 0.000 0.850 340 Q CB -0.914 27.861 28.738 0.061 0.000 0.901 340 Q HN 0.523 nan 8.270 nan 0.000 0.422 341 L N -0.735 120.485 121.223 -0.005 0.000 1.970 341 L HA -0.142 4.192 4.340 -0.010 0.000 0.212 341 L C 2.267 179.125 176.870 -0.019 0.000 1.071 341 L CA 1.638 56.483 54.840 0.008 0.000 0.751 341 L CB -0.854 41.211 42.059 0.009 0.000 0.889 341 L HN 0.182 nan 8.230 nan 0.000 0.432 342 V N -1.401 118.480 119.914 -0.056 0.000 2.469 342 V HA -0.292 3.822 4.120 -0.010 0.000 0.251 342 V C 2.488 178.556 176.094 -0.044 0.000 1.064 342 V CA 1.445 63.705 62.300 -0.066 0.000 1.066 342 V CB -0.552 31.217 31.823 -0.090 0.000 0.667 342 V HN 0.325 nan 8.190 nan 0.000 0.461 343 V N 0.429 120.328 119.914 -0.025 0.000 2.255 343 V HA -0.316 3.797 4.120 -0.010 0.000 0.247 343 V C 2.226 178.337 176.094 0.028 0.000 1.051 343 V CA 2.574 64.895 62.300 0.034 0.000 1.018 343 V CB -0.653 31.257 31.823 0.144 0.000 0.641 343 V HN 0.577 nan 8.190 nan 0.000 0.445 344 D N 0.042 120.459 120.400 0.028 0.000 2.117 344 D HA -0.092 4.542 4.640 -0.010 0.000 0.198 344 D C 2.194 178.491 176.300 -0.005 0.000 0.982 344 D CA 1.467 55.478 54.000 0.018 0.000 0.828 344 D CB -0.452 40.365 40.800 0.028 0.000 0.967 344 D HN 0.425 nan 8.370 nan 0.000 0.464 345 A N 0.416 123.227 122.820 -0.015 0.000 1.873 345 A HA -0.213 4.100 4.320 -0.010 0.000 0.218 345 A C 2.418 179.982 177.584 -0.034 0.000 1.193 345 A CA 1.775 53.794 52.037 -0.030 0.000 0.629 345 A CB -0.984 17.988 19.000 -0.046 0.000 0.826 345 A HN 0.164 nan 8.150 nan 0.000 0.447 346 V N 0.288 120.180 119.914 -0.037 0.000 2.407 346 V HA -0.265 3.849 4.120 -0.010 0.000 0.248 346 V C 2.529 178.603 176.094 -0.033 0.000 1.055 346 V CA 2.400 64.675 62.300 -0.042 0.000 1.049 346 V CB -0.718 31.075 31.823 -0.050 0.000 0.662 346 V HN 0.719 nan 8.190 nan 0.000 0.455 347 K N 0.152 120.537 120.400 -0.025 0.000 2.103 347 K HA -0.190 4.124 4.320 -0.010 0.000 0.204 347 K C 2.241 178.815 176.600 -0.043 0.000 1.052 347 K CA 1.523 57.793 56.287 -0.028 0.000 0.945 347 K CB -0.077 32.416 32.500 -0.011 0.000 0.722 347 K HN 0.545 nan 8.250 nan 0.000 0.443 348 E N 0.160 120.338 120.200 -0.036 0.000 2.077 348 E HA -0.177 4.167 4.350 -0.010 0.000 0.193 348 E C 1.907 178.466 176.600 -0.068 0.000 0.989 348 E CA 1.210 57.584 56.400 -0.044 0.000 0.800 348 E CB -0.058 29.625 29.700 -0.029 0.000 0.746 348 E HN 0.262 nan 8.360 nan 0.000 0.452 349 S N -0.381 115.284 115.700 -0.059 0.000 2.368 349 S HA -0.126 4.338 4.470 -0.010 0.000 0.225 349 S C 2.056 176.543 174.600 -0.188 0.000 1.030 349 S CA 1.177 59.338 58.200 -0.065 0.000 0.999 349 S CB -0.207 62.995 63.200 0.004 0.000 0.844 349 S HN 0.205 nan 8.310 nan 0.000 0.459 350 V N 2.030 121.835 119.914 -0.182 0.000 2.287 350 V HA -0.164 3.949 4.120 -0.010 0.000 0.248 350 V C 2.116 177.938 176.094 -0.454 0.000 1.053 350 V CA 2.309 64.398 62.300 -0.352 0.000 1.027 350 V CB -0.519 31.233 31.823 -0.119 0.000 0.646 350 V HN 0.539 nan 8.190 nan 0.000 0.447 351 D N -0.953 119.301 120.400 -0.243 0.000 2.346 351 D HA 0.002 4.636 4.640 -0.010 0.000 0.206 351 D C 1.288 177.490 176.300 -0.164 0.000 1.001 351 D CA 0.341 54.229 54.000 -0.187 0.000 0.871 351 D CB 0.048 40.784 40.800 -0.106 0.000 0.943 351 D HN 0.292 nan 8.370 nan 0.000 0.518 352 K N 1.660 121.968 120.400 -0.154 0.000 3.173 352 K HA 0.053 4.367 4.320 -0.010 0.000 0.255 352 K C -0.180 176.351 176.600 -0.115 0.000 1.235 352 K CA -0.358 55.867 56.287 -0.103 0.000 1.250 352 K CB -0.505 31.955 32.500 -0.066 0.000 1.382 352 K HN -0.052 nan 8.250 nan 0.000 0.421 353 N N 1.199 119.793 118.700 -0.177 0.000 2.667 353 N HA -0.256 4.478 4.740 -0.010 0.000 0.263 353 N C -0.975 174.497 175.510 -0.063 0.000 1.038 353 N CA 0.313 53.276 53.050 -0.146 0.000 0.749 353 N CB -1.484 36.980 38.487 -0.039 0.000 0.892 353 N HN 0.317 nan 8.380 nan 0.000 0.546 354 Y N -2.165 118.140 120.300 0.008 0.000 3.140 354 Y HA -0.357 4.187 4.550 -0.010 0.000 0.216 354 Y C 1.120 177.025 175.900 0.009 0.000 1.147 354 Y CA 1.302 59.409 58.100 0.011 0.000 1.214 354 Y CB -1.887 36.591 38.460 0.030 0.000 1.280 354 Y HN 0.514 nan 8.280 nan 0.000 0.588 355 Q N -0.316 119.527 119.800 0.072 0.000 2.368 355 Q HA 0.163 4.496 4.340 -0.010 0.000 0.237 355 Q C 0.501 176.527 176.000 0.044 0.000 0.987 355 Q CA -0.555 55.278 55.803 0.050 0.000 0.896 355 Q CB 0.550 29.297 28.738 0.014 0.000 1.241 355 Q HN 0.411 nan 8.270 nan 0.000 0.485 356 Q N 1.645 121.463 119.800 0.030 0.000 2.293 356 Q HA 0.120 4.454 4.340 -0.010 0.000 0.263 356 Q C -0.855 175.141 176.000 -0.007 0.000 1.002 356 Q CA -0.247 55.563 55.803 0.012 0.000 0.910 356 Q CB 0.518 29.261 28.738 0.008 0.000 1.185 356 Q HN 0.447 nan 8.270 nan 0.000 0.401 357 I N 3.823 124.379 120.570 -0.022 0.000 2.257 357 I HA 0.053 4.217 4.170 -0.010 0.000 0.290 357 I C 0.381 176.471 176.117 -0.046 0.000 1.137 357 I CA 0.076 61.358 61.300 -0.031 0.000 1.255 357 I CB -0.071 37.909 38.000 -0.033 0.000 1.485 357 I HN 0.521 nan 8.210 nan 0.000 0.534 358 S N 6.535 122.212 115.700 -0.038 0.000 2.563 358 S HA 0.157 4.621 4.470 -0.010 0.000 0.294 358 S C 0.183 174.757 174.600 -0.043 0.000 1.279 358 S CA -0.131 58.043 58.200 -0.044 0.000 1.069 358 S CB 0.164 63.348 63.200 -0.027 0.000 0.828 358 S HN 0.441 nan 8.310 nan 0.000 0.497 359 L N 5.296 126.485 121.223 -0.056 0.000 2.417 359 L HA 0.314 4.647 4.340 -0.010 0.000 0.258 359 L C 0.835 177.690 176.870 -0.023 0.000 1.088 359 L CA -0.601 54.213 54.840 -0.043 0.000 0.975 359 L CB -0.230 41.791 42.059 -0.063 0.000 1.341 359 L HN 0.793 nan 8.230 nan 0.000 0.431 360 S N 0.000 115.693 115.700 -0.012 0.000 2.498 360 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 360 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 360 S CB 0.000 63.203 63.200 0.005 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517