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 3jqp_1_A DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE QXXXXXXXTN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLXXRN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQNSDA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GLKSIRYKVM DILKSHXXXD DATA SEQUENCE EKKKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.308 175.510 -0.337 0.000 1.280 5 N CA 0.000 52.855 53.050 -0.326 0.000 0.885 5 N CB 0.000 38.349 38.487 -0.229 0.000 1.341 6 F N 0.813 120.738 119.950 -0.042 0.000 2.754 6 F HA 0.428 4.954 4.527 -0.001 0.000 0.297 6 F C 1.344 177.016 175.800 -0.213 0.000 1.122 6 F CA -0.287 57.640 58.000 -0.122 0.000 1.400 6 F CB 0.454 39.376 39.000 -0.131 0.000 1.117 6 F HN 0.102 nan 8.300 nan 0.000 0.587 7 I N 1.738 122.257 120.570 -0.086 0.000 2.752 7 I HA -0.188 3.982 4.170 -0.001 0.000 0.289 7 I C 0.449 176.469 176.117 -0.162 0.000 1.197 7 I CA 0.890 62.063 61.300 -0.210 0.000 1.432 7 I CB 0.098 37.974 38.000 -0.206 0.000 1.359 7 I HN 0.402 nan 8.210 nan 0.000 0.571 8 N N 3.246 121.809 118.700 -0.228 0.000 2.850 8 N HA -0.216 4.524 4.740 -0.001 0.000 0.249 8 N C 0.839 176.277 175.510 -0.120 0.000 1.060 8 N CA 0.315 53.269 53.050 -0.160 0.000 0.825 8 N CB -1.051 37.379 38.487 -0.096 0.000 1.132 8 N HN 0.541 nan 8.380 nan 0.000 0.564 9 L N -1.329 119.801 121.223 -0.156 0.000 2.129 9 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 9 L C 0.216 176.790 176.870 -0.493 0.000 1.087 9 L CA 1.564 56.206 54.840 -0.330 0.000 0.757 9 L CB -0.182 41.632 42.059 -0.409 0.000 0.896 9 L HN 0.263 nan 8.230 nan 0.000 0.434 10 Y N -1.403 118.929 120.300 0.052 0.000 2.499 10 Y HA 0.451 5.001 4.550 -0.001 0.000 0.347 10 Y C 0.260 176.189 175.900 0.049 0.000 0.987 10 Y CA -1.038 57.104 58.100 0.070 0.000 1.044 10 Y CB 1.958 40.491 38.460 0.120 0.000 1.245 10 Y HN -0.186 nan 8.280 nan 0.000 0.461 11 T N -3.097 111.576 114.554 0.199 0.000 2.864 11 T HA 0.305 4.655 4.350 -0.001 0.000 0.299 11 T C 0.630 175.387 174.700 0.096 0.000 1.166 11 T CA -0.583 61.596 62.100 0.131 0.000 1.007 11 T CB 0.895 69.816 68.868 0.089 0.000 1.219 11 T HN 0.582 nan 8.240 nan 0.000 0.506 12 V N -0.291 119.667 119.914 0.075 0.000 2.636 12 V HA -0.253 3.867 4.120 -0.001 0.000 0.258 12 V C 2.275 178.406 176.094 0.061 0.000 1.092 12 V CA 1.898 64.224 62.300 0.042 0.000 1.110 12 V CB -1.567 30.291 31.823 0.058 0.000 0.685 12 V HN 1.010 nan 8.190 nan 0.000 0.481 13 K N 0.451 120.896 120.400 0.075 0.000 2.186 13 K HA 0.011 4.331 4.320 -0.001 0.000 0.202 13 K C 0.515 177.173 176.600 0.097 0.000 1.052 13 K CA 1.207 57.544 56.287 0.084 0.000 0.965 13 K CB -0.174 32.367 32.500 0.069 0.000 0.746 13 K HN 0.527 nan 8.250 nan 0.000 0.457 14 N N 2.480 121.244 118.700 0.106 0.000 2.757 14 N HA 0.261 5.000 4.740 -0.001 0.000 0.296 14 N C -2.802 172.821 175.510 0.188 0.000 1.874 14 N CA -1.186 51.953 53.050 0.148 0.000 0.885 14 N CB 1.546 40.129 38.487 0.159 0.000 1.242 14 N HN 0.208 nan 8.380 nan 0.000 0.488 15 P HA 0.070 nan 4.420 nan 0.000 0.275 15 P C 0.011 177.299 177.300 -0.020 0.000 1.227 15 P CA -0.612 62.470 63.100 -0.029 0.000 0.781 15 P CB 1.259 32.769 31.700 -0.316 0.000 0.906 16 L N 3.172 124.234 121.223 -0.267 0.000 2.315 16 L HA 0.217 4.557 4.340 -0.001 0.000 0.283 16 L C 0.583 177.261 176.870 -0.320 0.000 1.089 16 L CA -0.064 54.501 54.840 -0.459 0.000 0.833 16 L CB -0.304 41.112 42.059 -1.071 0.000 1.170 16 L HN 0.281 nan 8.230 nan 0.000 0.442 17 K N 5.447 125.697 120.400 -0.251 0.000 2.363 17 K HA 0.230 4.549 4.320 -0.001 0.000 0.289 17 K C -1.004 175.352 176.600 -0.408 0.000 1.063 17 K CA -0.289 55.663 56.287 -0.559 0.000 0.967 17 K CB -0.057 32.231 32.500 -0.353 0.000 0.987 17 K HN 0.785 nan 8.250 nan 0.000 0.473 18 C N 3.248 122.280 119.300 -0.448 0.000 2.710 18 C HA 0.568 5.028 4.460 -0.001 0.000 0.367 18 C C -0.556 174.284 174.990 -0.250 0.000 1.315 18 C CA -0.958 57.896 59.018 -0.274 0.000 1.764 18 C CB 1.465 29.049 27.740 -0.260 0.000 2.182 18 C HN 0.728 nan 8.230 nan 0.000 0.491 19 K N 0.905 121.208 120.400 -0.161 0.000 2.427 19 K HA 0.504 4.824 4.320 -0.001 0.000 0.252 19 K C -1.259 175.270 176.600 -0.118 0.000 0.931 19 K CA -0.501 55.703 56.287 -0.137 0.000 0.793 19 K CB 1.544 33.983 32.500 -0.102 0.000 1.211 19 K HN 0.407 nan 8.250 nan 0.000 0.426 20 I N 3.941 124.434 120.570 -0.129 0.000 2.421 20 I HA -0.035 4.135 4.170 -0.001 0.000 0.291 20 I C 1.290 177.352 176.117 -0.091 0.000 1.089 20 I CA 0.384 61.607 61.300 -0.128 0.000 1.354 20 I CB 0.773 38.675 38.000 -0.164 0.000 1.413 20 I HN 0.502 nan 8.210 nan 0.000 0.513 21 V N 5.274 125.147 119.914 -0.069 0.000 2.500 21 V HA 0.062 4.181 4.120 -0.001 0.000 0.243 21 V C 0.589 176.666 176.094 -0.028 0.000 1.039 21 V CA 1.180 63.457 62.300 -0.038 0.000 1.053 21 V CB -0.165 31.650 31.823 -0.013 0.000 0.695 21 V HN 0.701 nan 8.190 nan 0.000 0.463 22 D N -1.218 119.166 120.400 -0.026 0.000 2.602 22 D HA 0.412 5.052 4.640 -0.001 0.000 0.236 22 D C -0.956 175.342 176.300 -0.003 0.000 1.209 22 D CA -0.542 53.460 54.000 0.004 0.000 0.831 22 D CB 2.177 43.012 40.800 0.058 0.000 1.478 22 D HN -0.004 nan 8.370 nan 0.000 0.438 23 K N 2.599 123.018 120.400 0.031 0.000 2.803 23 K HA 0.374 4.694 4.320 -0.001 0.000 0.229 23 K C -1.247 175.450 176.600 0.162 0.000 1.084 23 K CA -0.378 55.950 56.287 0.068 0.000 1.063 23 K CB 0.367 32.856 32.500 -0.018 0.000 1.254 23 K HN 0.411 nan 8.250 nan 0.000 0.551 24 I N 2.521 123.191 120.570 0.167 0.000 2.353 24 I HA 0.114 4.284 4.170 -0.001 0.000 0.293 24 I C 0.367 176.461 176.117 -0.039 0.000 0.992 24 I CA -0.817 60.529 61.300 0.077 0.000 1.268 24 I CB 1.114 39.140 38.000 0.044 0.000 1.387 24 I HN 0.451 nan 8.210 nan 0.000 0.478 25 N N 6.799 125.396 118.700 -0.172 0.000 2.406 25 N HA 0.021 4.761 4.740 -0.001 0.000 0.265 25 N C 0.406 175.748 175.510 -0.280 0.000 1.203 25 N CA 0.413 53.213 53.050 -0.417 0.000 0.945 25 N CB 0.693 38.957 38.487 -0.372 0.000 1.165 25 N HN 0.666 nan 8.380 nan 0.000 0.485 26 L N 3.109 124.156 121.223 -0.294 0.000 2.599 26 L HA 0.076 4.416 4.340 -0.001 0.000 0.230 26 L C 0.124 176.872 176.870 -0.204 0.000 1.141 26 L CA 0.091 54.780 54.840 -0.252 0.000 0.877 26 L CB 0.071 41.948 42.059 -0.302 0.000 1.009 26 L HN 0.447 nan 8.230 nan 0.000 0.447 27 V N -2.926 116.870 119.914 -0.197 0.000 2.667 27 V HA 0.536 4.656 4.120 -0.001 0.000 0.308 27 V C -0.123 175.895 176.094 -0.126 0.000 1.048 27 V CA -1.165 61.050 62.300 -0.141 0.000 0.928 27 V CB 1.794 33.541 31.823 -0.127 0.000 1.004 27 V HN 0.049 nan 8.190 nan 0.000 0.444 28 R N 3.668 124.108 120.500 -0.101 0.000 2.543 28 R HA 0.524 4.864 4.340 -0.001 0.000 0.268 28 R C -1.877 174.371 176.300 -0.087 0.000 1.067 28 R CA -2.021 54.023 56.100 -0.093 0.000 1.142 28 R CB 0.384 30.630 30.300 -0.090 0.000 1.110 28 R HN 0.628 nan 8.270 nan 0.000 0.549 29 P HA -0.011 nan 4.420 nan 0.000 0.252 29 P C -0.414 176.846 177.300 -0.067 0.000 1.265 29 P CA 0.774 63.832 63.100 -0.070 0.000 0.775 29 P CB 0.323 31.986 31.700 -0.061 0.000 1.128 30 N N -0.610 118.045 118.700 -0.075 0.000 2.282 30 N HA -0.002 4.738 4.740 -0.001 0.000 0.185 30 N C 0.443 175.935 175.510 -0.031 0.000 1.099 30 N CA 0.259 53.267 53.050 -0.069 0.000 0.878 30 N CB 0.118 38.536 38.487 -0.115 0.000 0.993 30 N HN 0.161 nan 8.380 nan 0.000 0.481 31 S N 1.828 117.507 115.700 -0.035 0.000 2.531 31 S HA 0.220 4.689 4.470 -0.001 0.000 0.279 31 S C -1.339 173.225 174.600 -0.060 0.000 1.305 31 S CA -0.916 57.275 58.200 -0.016 0.000 1.058 31 S CB 1.628 64.810 63.200 -0.030 0.000 0.899 31 S HN 0.031 nan 8.310 nan 0.000 0.493 32 P HA 0.020 nan 4.420 nan 0.000 0.230 32 P C -0.337 176.891 177.300 -0.120 0.000 1.158 32 P CA 0.508 63.515 63.100 -0.155 0.000 0.769 32 P CB -0.086 31.428 31.700 -0.309 0.000 0.807 33 N N 0.693 119.333 118.700 -0.100 0.000 2.458 33 N HA 0.206 4.946 4.740 -0.001 0.000 0.271 33 N C -0.182 175.286 175.510 -0.070 0.000 1.210 33 N CA -0.241 52.761 53.050 -0.080 0.000 0.978 33 N CB 0.817 39.266 38.487 -0.063 0.000 1.206 33 N HN 0.031 nan 8.380 nan 0.000 0.536 34 E N 0.600 120.768 120.200 -0.054 0.000 2.279 34 E HA 0.395 4.744 4.350 -0.001 0.000 0.252 34 E C -1.763 174.817 176.600 -0.034 0.000 0.894 34 E CA -0.468 55.903 56.400 -0.048 0.000 0.785 34 E CB 0.796 30.533 29.700 0.061 0.000 1.237 34 E HN 0.214 nan 8.360 nan 0.000 0.418 35 V N 4.602 124.424 119.914 -0.153 0.000 2.588 35 V HA 0.413 4.532 4.120 -0.001 0.000 0.304 35 V C -1.118 174.833 176.094 -0.238 0.000 1.042 35 V CA -0.806 61.441 62.300 -0.088 0.000 0.877 35 V CB 1.194 32.975 31.823 -0.070 0.000 0.996 35 V HN 0.550 nan 8.190 nan 0.000 0.425 36 Y N 2.048 122.311 120.300 -0.063 0.000 2.352 36 Y HA 0.499 5.048 4.550 -0.001 0.000 0.339 36 Y C 0.198 176.061 175.900 -0.060 0.000 0.992 36 Y CA -0.664 57.395 58.100 -0.069 0.000 1.100 36 Y CB 1.362 39.762 38.460 -0.100 0.000 1.192 36 Y HN 0.790 nan 8.280 nan 0.000 0.458 37 H N 3.837 122.898 119.070 -0.015 0.000 2.782 37 H HA 0.451 5.006 4.556 -0.001 0.000 0.285 37 H C -1.191 174.147 175.328 0.017 0.000 1.093 37 H CA -0.250 55.788 56.048 -0.017 0.000 1.410 37 H CB 0.246 29.970 29.762 -0.065 0.000 1.439 37 H HN 0.609 nan 8.280 nan 0.000 0.469 38 L N 4.624 125.613 121.223 -0.391 0.000 2.312 38 L HA 0.295 4.635 4.340 -0.001 0.000 0.281 38 L C 0.314 176.890 176.870 -0.490 0.000 1.070 38 L CA -0.455 54.183 54.840 -0.336 0.000 0.805 38 L CB 1.356 43.252 42.059 -0.272 0.000 1.174 38 L HN 0.705 nan 8.230 nan 0.000 0.434 39 E N 4.282 124.345 120.200 -0.227 0.000 2.129 39 E HA 0.473 4.822 4.350 -0.001 0.000 0.268 39 E C -1.287 175.263 176.600 -0.083 0.000 0.900 39 E CA -0.535 55.801 56.400 -0.107 0.000 0.755 39 E CB 1.237 30.970 29.700 0.055 0.000 1.117 39 E HN 0.484 nan 8.360 nan 0.000 0.410 40 I N 4.082 124.603 120.570 -0.082 0.000 2.389 40 I HA 0.233 4.403 4.170 -0.001 0.000 0.288 40 I C -0.180 175.954 176.117 0.029 0.000 0.999 40 I CA -1.054 60.197 61.300 -0.082 0.000 1.129 40 I CB 1.567 39.466 38.000 -0.169 0.000 1.288 40 I HN 0.479 nan 8.210 nan 0.000 0.444 41 N N 4.560 123.273 118.700 0.022 0.000 2.499 41 N HA 0.198 4.937 4.740 -0.001 0.000 0.281 41 N C 0.230 175.796 175.510 0.094 0.000 1.098 41 N CA -0.114 52.978 53.050 0.070 0.000 0.979 41 N CB 0.530 39.014 38.487 -0.005 0.000 1.121 41 N HN 0.687 nan 8.380 nan 0.000 0.466 42 H N 0.785 119.819 119.070 -0.059 0.000 3.398 42 H HA 0.437 4.992 4.556 -0.001 0.000 0.260 42 H C -0.353 174.959 175.328 -0.027 0.000 1.189 42 H CA -0.658 55.346 56.048 -0.073 0.000 1.145 42 H CB 0.005 29.727 29.762 -0.066 0.000 1.599 42 H HN 0.498 nan 8.280 nan 0.000 0.615 43 N N 0.926 119.489 118.700 -0.229 0.000 2.776 43 N HA -0.161 4.578 4.740 -0.001 0.000 0.250 43 N C 1.006 176.372 175.510 -0.239 0.000 1.112 43 N CA 0.954 53.897 53.050 -0.180 0.000 0.733 43 N CB -1.520 36.924 38.487 -0.071 0.000 1.097 43 N HN 0.896 nan 8.380 nan 0.000 0.558 44 G N 0.249 108.704 108.800 -0.576 0.000 2.356 44 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.296 44 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.296 44 G C 0.750 175.636 174.900 -0.023 0.000 1.022 44 G CA 0.653 45.529 45.100 -0.374 0.000 0.961 44 G HN 0.510 nan 8.290 nan 0.000 0.510 45 L N -1.686 119.621 121.223 0.140 0.000 2.590 45 L HA 0.405 4.744 4.340 -0.001 0.000 0.227 45 L C 0.964 178.132 176.870 0.496 0.000 1.099 45 L CA -0.370 54.635 54.840 0.276 0.000 0.872 45 L CB 0.195 42.380 42.059 0.210 0.000 1.088 45 L HN 0.293 nan 8.230 nan 0.000 0.479 46 F N 2.166 122.409 119.950 0.488 0.000 2.411 46 F HA 0.317 4.843 4.527 -0.001 0.000 0.350 46 F C 0.206 176.165 175.800 0.265 0.000 1.114 46 F CA -0.790 57.388 58.000 0.296 0.000 1.135 46 F CB 0.514 39.465 39.000 -0.082 0.000 1.120 46 F HN -0.207 nan 8.300 nan 0.000 0.495 47 K N 7.135 127.393 120.400 -0.237 0.000 2.274 47 K HA 0.479 4.799 4.320 -0.001 0.000 0.262 47 K C -1.648 174.512 176.600 -0.734 0.000 0.961 47 K CA -0.697 55.242 56.287 -0.579 0.000 0.833 47 K CB 1.994 34.146 32.500 -0.579 0.000 1.102 47 K HN 0.629 nan 8.250 nan 0.000 0.436 48 Y N -0.407 119.393 120.300 -0.833 0.000 2.624 48 Y HA 0.496 5.046 4.550 -0.001 0.000 0.334 48 Y C -1.763 174.144 175.900 0.012 0.000 1.155 48 Y CA -1.448 56.479 58.100 -0.288 0.000 1.046 48 Y CB 0.891 39.212 38.460 -0.231 0.000 1.316 48 Y HN 0.305 nan 8.280 nan 0.000 0.457 49 L N 2.316 123.860 121.223 0.535 0.000 2.334 49 L HA 0.474 4.813 4.340 -0.001 0.000 0.275 49 L C -0.355 176.596 176.870 0.135 0.000 1.036 49 L CA -1.159 53.769 54.840 0.147 0.000 0.807 49 L CB 1.433 43.540 42.059 0.079 0.000 1.231 49 L HN 0.651 nan 8.230 nan 0.000 0.438 50 E N 1.632 121.898 120.200 0.110 0.000 2.694 50 E HA 0.213 4.562 4.350 -0.001 0.000 0.250 50 E C 0.846 177.544 176.600 0.164 0.000 0.963 50 E CA 1.407 57.910 56.400 0.172 0.000 0.949 50 E CB 0.084 29.899 29.700 0.192 0.000 0.911 50 E HN 0.790 nan 8.360 nan 0.000 0.500 51 G N 2.637 111.446 108.800 0.016 0.000 2.231 51 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.206 51 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.206 51 G C -0.011 174.962 174.900 0.120 0.000 0.996 51 G CA -0.238 44.844 45.100 -0.030 0.000 0.645 51 G HN 0.673 nan 8.290 nan 0.000 0.498 52 H N 1.432 120.602 119.070 0.167 0.000 2.679 52 H HA 0.505 5.061 4.556 -0.001 0.000 0.369 52 H C 1.147 176.521 175.328 0.078 0.000 1.178 52 H CA 0.846 56.977 56.048 0.137 0.000 1.419 52 H CB 0.933 30.784 29.762 0.149 0.000 1.458 52 H HN 0.377 nan 8.280 nan 0.000 0.605 53 T N -0.756 113.945 114.554 0.245 0.000 2.952 53 T HA 0.516 4.865 4.350 -0.001 0.000 0.286 53 T C 0.101 174.931 174.700 0.216 0.000 1.024 53 T CA -0.977 61.208 62.100 0.142 0.000 1.029 53 T CB 0.800 69.699 68.868 0.052 0.000 1.094 53 T HN 0.780 nan 8.240 nan 0.000 0.515 54 C N -0.242 119.166 119.300 0.180 0.000 2.595 54 C HA 0.989 5.448 4.460 -0.001 0.000 0.338 54 C C 0.692 175.775 174.990 0.157 0.000 1.219 54 C CA -0.631 58.539 59.018 0.254 0.000 1.811 54 C CB 0.557 28.324 27.740 0.044 0.000 2.313 54 C HN 1.260 nan 8.230 nan 0.000 0.499 55 G N 1.331 110.230 108.800 0.165 0.000 2.335 55 G HA2 0.625 4.584 3.960 -0.001 0.000 0.314 55 G HA3 0.625 4.584 3.960 -0.001 0.000 0.314 55 G C -0.936 173.982 174.900 0.030 0.000 1.129 55 G CA -0.500 44.628 45.100 0.046 0.000 0.912 55 G HN 0.856 nan 8.290 nan 0.000 0.443 56 I N 2.078 122.704 120.570 0.094 0.000 2.392 56 I HA 0.350 4.519 4.170 -0.001 0.000 0.295 56 I C -0.152 176.001 176.117 0.060 0.000 0.985 56 I CA -0.620 60.734 61.300 0.090 0.000 1.221 56 I CB 1.979 40.080 38.000 0.169 0.000 1.366 56 I HN 0.233 nan 8.210 nan 0.000 0.467 57 I N 8.382 128.948 120.570 -0.006 0.000 2.359 57 I HA 0.297 4.467 4.170 -0.001 0.000 0.284 57 I C -2.271 173.703 176.117 -0.238 0.000 1.018 57 I CA -1.947 59.323 61.300 -0.050 0.000 1.173 57 I CB 1.269 39.230 38.000 -0.064 0.000 1.326 57 I HN 0.215 nan 8.210 nan 0.000 0.462 58 P HA 0.059 nan 4.420 nan 0.000 0.271 58 P C -0.730 176.111 177.300 -0.766 0.000 1.216 58 P CA 0.183 62.645 63.100 -1.064 0.000 0.771 58 P CB 0.117 31.277 31.700 -0.900 0.000 0.864 59 Y N -1.245 118.214 120.300 -1.403 0.000 3.721 59 Y HA -0.272 4.277 4.550 -0.001 0.000 0.218 59 Y C 0.261 176.035 175.900 -0.210 0.000 1.188 59 Y CA 0.476 58.272 58.100 -0.507 0.000 1.607 59 Y CB -2.976 35.317 38.460 -0.278 0.000 1.496 59 Y HN 0.372 nan 8.280 nan 0.000 0.626 60 Y N 2.559 122.730 120.300 -0.215 0.000 2.377 60 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 60 Y C 1.042 176.806 175.900 -0.227 0.000 1.108 60 Y CA 0.033 58.004 58.100 -0.215 0.000 1.308 60 Y CB 0.287 38.561 38.460 -0.310 0.000 1.216 60 Y HN 0.404 nan 8.280 nan 0.000 0.518 97 Q N 2.787 122.625 119.800 0.064 0.000 2.368 97 Q HA 0.046 4.385 4.340 -0.001 0.000 0.331 97 Q C -0.700 175.383 176.000 0.138 0.000 1.086 97 Q CA 0.666 56.492 55.803 0.037 0.000 1.031 97 Q CB -0.009 28.671 28.738 -0.096 0.000 1.125 97 Q HN 0.164 nan 8.270 nan 0.000 0.389 98 R N 2.650 123.208 120.500 0.096 0.000 3.710 98 R HA 0.217 4.556 4.340 -0.001 0.000 0.201 98 R C -1.012 175.357 176.300 0.115 0.000 1.641 98 R CA -0.294 55.889 56.100 0.139 0.000 1.390 98 R CB -0.166 30.216 30.300 0.137 0.000 1.341 98 R HN 0.551 nan 8.270 nan 0.000 0.728 99 C N 1.849 121.241 119.300 0.152 0.000 2.455 99 C HA 0.507 4.967 4.460 -0.001 0.000 0.321 99 C C 0.705 175.769 174.990 0.124 0.000 1.102 99 C CA -1.156 57.935 59.018 0.122 0.000 1.413 99 C CB 0.544 28.352 27.740 0.113 0.000 1.952 99 C HN 0.723 nan 8.230 nan 0.000 0.428 100 A N 4.493 127.344 122.820 0.052 0.000 2.340 100 A HA 0.800 5.120 4.320 -0.001 0.000 0.268 100 A C 0.032 177.601 177.584 -0.025 0.000 1.100 100 A CA -0.181 51.867 52.037 0.019 0.000 0.803 100 A CB 0.561 19.553 19.000 -0.013 0.000 1.043 100 A HN 0.807 nan 8.150 nan 0.000 0.488 101 R N 1.072 121.556 120.500 -0.026 0.000 2.732 101 R HA 0.590 4.929 4.340 -0.001 0.000 0.278 101 R C -1.133 174.947 176.300 -0.368 0.000 0.976 101 R CA -0.688 55.295 56.100 -0.196 0.000 0.963 101 R CB 0.945 31.147 30.300 -0.164 0.000 1.150 101 R HN 0.667 nan 8.270 nan 0.000 0.478 102 L N 2.371 123.240 121.223 -0.590 0.000 2.309 102 L HA 0.481 4.821 4.340 -0.001 0.000 0.282 102 L C -0.845 175.542 176.870 -0.805 0.000 1.036 102 L CA -0.666 53.856 54.840 -0.529 0.000 0.806 102 L CB 0.638 42.444 42.059 -0.423 0.000 1.220 102 L HN 0.431 nan 8.230 nan 0.000 0.429 103 Y N 0.516 120.738 120.300 -0.129 0.000 2.373 103 Y HA 0.262 4.812 4.550 -0.001 0.000 0.336 103 Y C 0.336 176.184 175.900 -0.087 0.000 0.979 103 Y CA -0.738 57.295 58.100 -0.112 0.000 1.080 103 Y CB 2.141 40.556 38.460 -0.075 0.000 1.190 103 Y HN 0.447 nan 8.280 nan 0.000 0.446 104 S N 3.788 119.513 115.700 0.041 0.000 2.525 104 S HA 0.216 4.685 4.470 -0.001 0.000 0.285 104 S C 0.102 174.696 174.600 -0.010 0.000 1.283 104 S CA -0.303 57.899 58.200 0.003 0.000 1.072 104 S CB -0.155 63.029 63.200 -0.027 0.000 0.867 104 S HN 0.420 nan 8.310 nan 0.000 0.492 105 I N 3.437 123.974 120.570 -0.055 0.000 2.517 105 I HA 0.021 4.190 4.170 -0.001 0.000 0.285 105 I C 1.104 177.143 176.117 -0.130 0.000 1.106 105 I CA 0.012 61.237 61.300 -0.125 0.000 1.402 105 I CB 0.874 38.713 38.000 -0.269 0.000 1.399 105 I HN 0.680 nan 8.210 nan 0.000 0.535 106 S N 2.930 118.556 115.700 -0.123 0.000 2.573 106 S HA 0.228 4.698 4.470 -0.001 0.000 0.244 106 S C 0.296 174.789 174.600 -0.177 0.000 0.984 106 S CA -0.537 57.529 58.200 -0.223 0.000 1.001 106 S CB -0.318 62.675 63.200 -0.344 0.000 0.788 106 S HN 0.675 nan 8.310 nan 0.000 0.456 107 S N 0.719 116.388 115.700 -0.052 0.000 2.667 107 S HA 0.832 5.302 4.470 -0.001 0.000 0.292 107 S C -0.450 174.255 174.600 0.174 0.000 1.126 107 S CA -0.620 57.612 58.200 0.053 0.000 0.881 107 S CB 1.522 64.790 63.200 0.114 0.000 1.132 107 S HN 0.478 nan 8.310 nan 0.000 0.492 108 S N 0.711 116.516 115.700 0.176 0.000 2.578 108 S HA 0.452 4.922 4.470 -0.001 0.000 0.301 108 S C 0.503 175.160 174.600 0.094 0.000 1.091 108 S CA -0.840 57.447 58.200 0.145 0.000 1.032 108 S CB 0.935 64.190 63.200 0.091 0.000 1.064 108 S HN 0.675 nan 8.310 nan 0.000 0.508 109 N N 3.112 121.742 118.700 -0.116 0.000 2.122 109 N HA -0.267 4.473 4.740 -0.001 0.000 0.199 109 N C 1.584 177.054 175.510 -0.067 0.000 1.007 109 N CA 2.242 55.132 53.050 -0.267 0.000 0.892 109 N CB -0.803 37.523 38.487 -0.269 0.000 1.050 109 N HN 0.822 nan 8.380 nan 0.000 0.468 110 N N 0.539 119.238 118.700 -0.002 0.000 2.094 110 N HA -0.182 4.558 4.740 -0.001 0.000 0.191 110 N C 0.410 175.956 175.510 0.059 0.000 1.023 110 N CA 0.890 53.959 53.050 0.031 0.000 0.857 110 N CB -0.495 38.024 38.487 0.054 0.000 1.013 110 N HN 0.366 nan 8.380 nan 0.000 0.426 111 M N 1.086 120.746 119.600 0.100 0.000 2.233 111 M HA 0.080 4.560 4.480 -0.001 0.000 0.350 111 M C 1.459 177.832 176.300 0.121 0.000 1.176 111 M CA -0.045 55.326 55.300 0.118 0.000 1.150 111 M CB 1.173 33.865 32.600 0.153 0.000 1.530 111 M HN 0.028 nan 8.290 nan 0.000 0.459 112 E N 1.458 121.708 120.200 0.083 0.000 2.038 112 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 112 E C 0.105 176.750 176.600 0.076 0.000 1.000 112 E CA 1.127 57.552 56.400 0.041 0.000 0.803 112 E CB 0.142 29.851 29.700 0.015 0.000 0.750 112 E HN 0.602 nan 8.360 nan 0.000 0.448 113 N N 0.752 119.533 118.700 0.136 0.000 2.492 113 N HA 0.218 4.958 4.740 -0.001 0.000 0.289 113 N C -0.371 175.304 175.510 0.275 0.000 1.133 113 N CA -0.370 52.811 53.050 0.219 0.000 0.961 113 N CB 1.368 39.931 38.487 0.127 0.000 1.186 113 N HN -0.028 nan 8.380 nan 0.000 0.493 114 L N -0.904 120.467 121.223 0.246 0.000 2.343 114 L HA 0.694 5.033 4.340 -0.001 0.000 0.275 114 L C 0.469 177.314 176.870 -0.042 0.000 1.056 114 L CA -0.477 54.395 54.840 0.053 0.000 0.804 114 L CB 1.260 43.197 42.059 -0.204 0.000 1.203 114 L HN 0.535 nan 8.230 nan 0.000 0.440 115 S N 2.124 117.792 115.700 -0.054 0.000 2.704 115 S HA 0.943 5.412 4.470 -0.001 0.000 0.305 115 S C -0.656 173.848 174.600 -0.161 0.000 1.107 115 S CA -0.532 57.588 58.200 -0.133 0.000 0.993 115 S CB 1.925 65.151 63.200 0.044 0.000 1.110 115 S HN 1.017 nan 8.310 nan 0.000 0.534 116 V N -0.210 119.566 119.914 -0.230 0.000 3.167 116 V HA 0.754 4.874 4.120 -0.001 0.000 0.293 116 V C -1.300 174.756 176.094 -0.064 0.000 1.379 116 V CA -0.168 62.071 62.300 -0.103 0.000 1.019 116 V CB 2.116 33.859 31.823 -0.133 0.000 1.115 116 V HN 1.525 nan 8.190 nan 0.000 0.442 117 A N 5.491 128.362 122.820 0.085 0.000 2.318 117 A HA 0.930 5.250 4.320 -0.001 0.000 0.317 117 A C -1.117 176.503 177.584 0.061 0.000 1.159 117 A CA -0.445 51.653 52.037 0.102 0.000 0.799 117 A CB 0.946 20.081 19.000 0.225 0.000 1.194 117 A HN 0.725 nan 8.150 nan 0.000 0.479 118 I N 2.213 122.787 120.570 0.007 0.000 2.439 118 I HA 0.298 4.467 4.170 -0.001 0.000 0.285 118 I C 0.067 176.246 176.117 0.102 0.000 1.021 118 I CA -0.571 60.735 61.300 0.011 0.000 1.091 118 I CB 1.998 39.863 38.000 -0.224 0.000 1.242 118 I HN 0.755 nan 8.210 nan 0.000 0.439 119 K N 7.043 127.532 120.400 0.149 0.000 2.298 119 K HA 0.348 4.668 4.320 -0.001 0.000 0.280 119 K C -0.592 176.046 176.600 0.064 0.000 1.032 119 K CA -0.332 55.989 56.287 0.056 0.000 0.958 119 K CB 0.751 33.234 32.500 -0.028 0.000 0.978 119 K HN 0.476 nan 8.250 nan 0.000 0.472 120 I N 6.097 126.701 120.570 0.056 0.000 2.287 120 I HA 0.100 4.270 4.170 -0.001 0.000 0.290 120 I C 0.217 176.389 176.117 0.091 0.000 1.069 120 I CA -0.360 61.038 61.300 0.164 0.000 1.237 120 I CB 0.043 38.194 38.000 0.252 0.000 1.418 120 I HN 0.622 nan 8.210 nan 0.000 0.481 121 H N 6.158 125.347 119.070 0.198 0.000 2.722 121 H HA 0.318 4.874 4.556 -0.001 0.000 0.328 121 H C -0.131 175.271 175.328 0.123 0.000 1.067 121 H CA 0.123 56.270 56.048 0.165 0.000 1.447 121 H CB 1.394 31.273 29.762 0.195 0.000 1.469 121 H HN 0.441 nan 8.280 nan 0.000 0.544 122 K N 2.548 123.023 120.400 0.125 0.000 2.350 122 K HA 0.471 4.791 4.320 -0.001 0.000 0.241 122 K C -1.224 175.456 176.600 0.135 0.000 0.994 122 K CA -0.821 55.417 56.287 -0.082 0.000 0.839 122 K CB 2.378 34.712 32.500 -0.277 0.000 1.244 122 K HN 0.568 nan 8.250 nan 0.000 0.443 123 Y N -2.189 118.049 120.300 -0.105 0.000 2.592 123 Y HA 0.338 4.888 4.550 -0.001 0.000 0.334 123 Y C -0.025 175.838 175.900 -0.063 0.000 1.136 123 Y CA -0.986 57.082 58.100 -0.053 0.000 1.042 123 Y CB 1.286 39.740 38.460 -0.010 0.000 1.325 123 Y HN 0.524 nan 8.280 nan 0.000 0.457 124 E N 1.235 121.477 120.200 0.070 0.000 2.079 124 E HA 0.218 4.567 4.350 -0.001 0.000 0.191 124 E C 0.700 177.318 176.600 0.030 0.000 0.961 124 E CA 1.309 57.705 56.400 -0.007 0.000 0.823 124 E CB 0.248 29.950 29.700 0.004 0.000 0.789 124 E HN 0.756 nan 8.360 nan 0.000 0.459 134 N N 0.878 119.352 118.700 -0.376 0.000 2.295 134 N HA 0.670 5.410 4.740 -0.001 0.000 0.293 134 N C -1.626 173.439 175.510 -0.742 0.000 1.040 134 N CA -0.121 52.647 53.050 -0.469 0.000 0.840 134 N CB 1.989 40.067 38.487 -0.682 0.000 1.468 134 N HN 0.298 nan 8.380 nan 0.000 0.478 135 Y N -0.219 119.888 120.300 -0.321 0.000 2.587 135 Y HA 0.491 5.040 4.550 -0.001 0.000 0.337 135 Y C 1.203 177.206 175.900 0.172 0.000 1.065 135 Y CA -0.534 57.527 58.100 -0.065 0.000 1.126 135 Y CB 1.210 39.686 38.460 0.028 0.000 1.279 135 Y HN 0.454 nan 8.280 nan 0.000 0.489 136 G N -0.219 108.859 108.800 0.462 0.000 2.667 136 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.250 136 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.250 136 G C 0.152 175.304 174.900 0.419 0.000 1.212 136 G CA 0.024 45.391 45.100 0.445 0.000 0.874 136 G HN 0.770 nan 8.290 nan 0.000 0.561 137 Y N -0.294 120.148 120.300 0.237 0.000 2.133 137 Y HA -0.143 4.406 4.550 -0.001 0.000 0.287 137 Y C 2.700 178.781 175.900 0.303 0.000 1.134 137 Y CA 1.780 60.011 58.100 0.219 0.000 1.133 137 Y CB -0.584 37.957 38.460 0.135 0.000 0.987 137 Y HN 0.420 nan 8.280 nan 0.000 0.502 138 C N -0.543 118.874 119.300 0.195 0.000 2.485 138 C HA 0.020 4.479 4.460 -0.001 0.000 0.278 138 C C 2.808 177.929 174.990 0.219 0.000 1.356 138 C CA 1.242 60.356 59.018 0.159 0.000 1.747 138 C CB -1.480 26.419 27.740 0.264 0.000 2.001 138 C HN 0.664 nan 8.230 nan 0.000 0.501 139 S N 0.914 116.775 115.700 0.268 0.000 2.351 139 S HA -0.077 4.392 4.470 -0.001 0.000 0.220 139 S C 2.088 176.781 174.600 0.155 0.000 1.035 139 S CA 1.733 60.085 58.200 0.254 0.000 1.031 139 S CB -1.121 62.311 63.200 0.388 0.000 0.928 139 S HN 0.802 nan 8.310 nan 0.000 0.433 140 G N 0.978 109.904 108.800 0.211 0.000 2.503 140 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.221 140 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.221 140 G C 1.234 176.154 174.900 0.033 0.000 1.131 140 G CA 1.096 46.236 45.100 0.068 0.000 0.756 140 G HN 0.453 nan 8.290 nan 0.000 0.572 141 F N 1.463 121.357 119.950 -0.094 0.000 2.084 141 F HA -0.002 4.525 4.527 -0.001 0.000 0.296 141 F C 2.445 178.033 175.800 -0.354 0.000 1.111 141 F CA 0.718 58.491 58.000 -0.378 0.000 1.224 141 F CB -0.235 38.471 39.000 -0.491 0.000 0.991 141 F HN 0.020 nan 8.300 nan 0.000 0.471 142 I N 0.706 121.012 120.570 -0.441 0.000 2.226 142 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 142 I C 2.451 178.244 176.117 -0.540 0.000 1.100 142 I CA 1.236 62.206 61.300 -0.550 0.000 1.374 142 I CB -1.478 36.316 38.000 -0.344 0.000 1.057 142 I HN 0.194 nan 8.210 nan 0.000 0.413 143 K N 1.129 121.285 120.400 -0.405 0.000 2.032 143 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 143 K C 1.597 177.924 176.600 -0.455 0.000 1.048 143 K CA 1.323 57.342 56.287 -0.446 0.000 0.927 143 K CB -0.233 32.039 32.500 -0.381 0.000 0.712 143 K HN 0.345 nan 8.250 nan 0.000 0.441 144 N N 0.949 119.409 118.700 -0.400 0.000 2.521 144 N HA -0.078 4.662 4.740 -0.001 0.000 0.188 144 N C 0.096 175.378 175.510 -0.380 0.000 1.146 144 N CA 0.014 52.866 53.050 -0.329 0.000 0.893 144 N CB 0.032 38.385 38.487 -0.222 0.000 0.975 144 N HN 0.035 nan 8.380 nan 0.000 0.451 145 L N 1.737 122.648 121.223 -0.519 0.000 2.453 145 L HA 0.070 4.410 4.340 -0.001 0.000 0.272 145 L C 0.433 177.083 176.870 -0.365 0.000 1.182 145 L CA 0.738 55.257 54.840 -0.535 0.000 0.858 145 L CB 0.463 42.116 42.059 -0.676 0.000 1.120 145 L HN -0.131 nan 8.230 nan 0.000 0.474 146 K N 3.212 123.444 120.400 -0.281 0.000 2.313 146 K HA 0.465 4.785 4.320 -0.001 0.000 0.235 146 K C -0.966 175.537 176.600 -0.162 0.000 1.035 146 K CA -1.304 54.868 56.287 -0.193 0.000 0.868 146 K CB 1.679 34.092 32.500 -0.144 0.000 1.232 146 K HN 0.246 nan 8.250 nan 0.000 0.459 147 I N 2.299 122.799 120.570 -0.116 0.000 2.529 147 I HA -0.051 4.119 4.170 -0.001 0.000 0.284 147 I C 0.652 176.720 176.117 -0.082 0.000 1.082 147 I CA 0.873 62.118 61.300 -0.092 0.000 1.406 147 I CB -0.224 37.737 38.000 -0.064 0.000 1.405 147 I HN 0.718 nan 8.210 nan 0.000 0.548 148 N N 2.571 121.223 118.700 -0.080 0.000 2.829 148 N HA -0.204 4.536 4.740 -0.001 0.000 0.250 148 N C -0.636 174.827 175.510 -0.078 0.000 1.090 148 N CA 0.762 53.769 53.050 -0.071 0.000 0.781 148 N CB -0.986 37.470 38.487 -0.053 0.000 1.124 148 N HN 0.665 nan 8.380 nan 0.000 0.559 149 D N 0.330 120.669 120.400 -0.102 0.000 2.344 149 D HA 0.182 4.821 4.640 -0.001 0.000 0.244 149 D C -0.100 176.139 176.300 -0.102 0.000 1.134 149 D CA 0.143 54.082 54.000 -0.101 0.000 0.930 149 D CB 0.425 41.136 40.800 -0.149 0.000 1.175 149 D HN 0.112 nan 8.370 nan 0.000 0.437 150 D N 0.478 120.837 120.400 -0.067 0.000 2.302 150 D HA 0.433 5.073 4.640 -0.001 0.000 0.248 150 D C -0.334 175.913 176.300 -0.089 0.000 1.094 150 D CA -0.073 53.854 54.000 -0.121 0.000 0.897 150 D CB 1.048 41.807 40.800 -0.069 0.000 1.200 150 D HN 0.199 nan 8.370 nan 0.000 0.429 151 I N 1.937 122.365 120.570 -0.238 0.000 2.571 151 I HA 0.204 4.374 4.170 -0.001 0.000 0.289 151 I C -1.606 174.335 176.117 -0.293 0.000 1.115 151 I CA -0.782 60.452 61.300 -0.109 0.000 1.045 151 I CB 1.115 39.047 38.000 -0.114 0.000 1.238 151 I HN 0.186 nan 8.210 nan 0.000 0.424 152 Y N 7.259 127.494 120.300 -0.108 0.000 2.385 152 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 152 Y C -0.141 175.594 175.900 -0.274 0.000 0.965 152 Y CA -0.382 57.572 58.100 -0.242 0.000 1.180 152 Y CB 1.050 39.267 38.460 -0.405 0.000 1.139 152 Y HN 0.299 nan 8.280 nan 0.000 0.502 153 L N 2.671 123.744 121.223 -0.249 0.000 2.400 153 L HA 0.582 4.921 4.340 -0.001 0.000 0.264 153 L C 0.686 177.428 176.870 -0.213 0.000 1.061 153 L CA -0.931 53.718 54.840 -0.318 0.000 0.799 153 L CB 1.515 43.169 42.059 -0.675 0.000 1.240 153 L HN 0.585 nan 8.230 nan 0.000 0.461 154 T N -2.788 111.729 114.554 -0.062 0.000 2.897 154 T HA 0.279 4.629 4.350 -0.001 0.000 0.278 154 T C 1.123 176.080 174.700 0.428 0.000 0.981 154 T CA -0.142 62.071 62.100 0.189 0.000 0.973 154 T CB 1.417 70.508 68.868 0.372 0.000 1.092 154 T HN 0.677 nan 8.240 nan 0.000 0.543 155 G N -0.182 108.929 108.800 0.518 0.000 2.448 155 G HA2 0.375 4.335 3.960 -0.001 0.000 0.219 155 G HA3 0.375 4.335 3.960 -0.001 0.000 0.219 155 G C 0.594 175.576 174.900 0.138 0.000 1.127 155 G CA 0.554 45.982 45.100 0.547 0.000 0.766 155 G HN 1.642 nan 8.290 nan 0.000 0.552 156 A N -2.267 120.549 122.820 -0.007 0.000 2.462 156 A HA 0.492 4.811 4.320 -0.001 0.000 0.307 156 A C -1.015 176.206 177.584 -0.605 0.000 0.893 156 A CA -0.435 51.484 52.037 -0.196 0.000 0.531 156 A CB -0.270 18.441 19.000 -0.482 0.000 1.518 156 A HN 0.555 nan 8.150 nan 0.000 0.529 157 H N -1.023 117.954 119.070 -0.154 0.000 2.987 157 H HA 0.582 5.138 4.556 -0.001 0.000 0.316 157 H C 0.127 175.428 175.328 -0.045 0.000 1.380 157 H CA 0.396 56.377 56.048 -0.113 0.000 1.160 157 H CB 1.301 31.042 29.762 -0.035 0.000 1.865 157 H HN 2.751 nan 8.280 nan 0.000 0.521 158 G N -0.055 108.772 108.800 0.045 0.000 2.730 158 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.686 158 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.686 158 G C -1.076 173.805 174.900 -0.032 0.000 1.343 158 G CA -0.199 44.963 45.100 0.103 0.000 0.826 158 G HN 0.603 nan 8.290 nan 0.000 0.582 159 Y N -0.657 119.853 120.300 0.350 0.000 2.641 159 Y HA 0.366 4.915 4.550 -0.001 0.000 0.248 159 Y C 1.247 177.370 175.900 0.372 0.000 1.170 159 Y CA -0.521 57.775 58.100 0.326 0.000 1.201 159 Y CB 0.684 39.296 38.460 0.253 0.000 1.232 159 Y HN 0.493 nan 8.280 nan 0.000 0.537 160 F N 3.212 123.352 119.950 0.316 0.000 2.677 160 F HA 0.176 4.703 4.527 -0.001 0.000 0.358 160 F C 0.036 176.040 175.800 0.340 0.000 1.266 160 F CA -0.358 57.850 58.000 0.348 0.000 1.262 160 F CB -0.786 38.384 39.000 0.284 0.000 1.684 160 F HN 0.078 nan 8.300 nan 0.000 0.671 161 N N 3.021 121.841 118.700 0.200 0.000 2.457 161 N HA 0.419 5.158 4.740 -0.001 0.000 0.290 161 N C -0.673 174.801 175.510 -0.060 0.000 1.232 161 N CA -0.740 52.358 53.050 0.079 0.000 0.852 161 N CB 1.759 40.253 38.487 0.013 0.000 1.313 161 N HN 0.190 nan 8.380 nan 0.000 0.522 162 L N 1.351 122.412 121.223 -0.271 0.000 2.436 162 L HA 0.319 4.659 4.340 -0.001 0.000 0.265 162 L C -1.876 174.942 176.870 -0.088 0.000 1.168 162 L CA -1.456 53.147 54.840 -0.396 0.000 0.815 162 L CB 0.151 41.854 42.059 -0.594 0.000 1.109 162 L HN 0.241 nan 8.230 nan 0.000 0.462 163 P HA 0.059 nan 4.420 nan 0.000 0.271 163 P C -0.086 177.230 177.300 0.026 0.000 1.218 163 P CA -0.388 62.746 63.100 0.056 0.000 0.780 163 P CB 0.385 32.141 31.700 0.093 0.000 0.901 164 N N 1.227 119.944 118.700 0.028 0.000 2.205 164 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 164 N C -0.386 175.132 175.510 0.012 0.000 1.015 164 N CA 1.292 54.351 53.050 0.016 0.000 0.862 164 N CB -1.099 37.398 38.487 0.018 0.000 0.986 164 N HN 0.446 nan 8.380 nan 0.000 0.429 165 D N -1.152 119.258 120.400 0.016 0.000 2.485 165 D HA 0.648 5.288 4.640 -0.001 0.000 0.229 165 D C 0.122 176.436 176.300 0.023 0.000 1.101 165 D CA -0.753 53.255 54.000 0.012 0.000 0.906 165 D CB 1.400 42.202 40.800 0.004 0.000 1.019 165 D HN 0.268 nan 8.370 nan 0.000 0.516 166 A N 1.515 124.356 122.820 0.035 0.000 2.016 166 A HA 0.162 4.481 4.320 -0.001 0.000 0.202 166 A C 1.561 179.226 177.584 0.135 0.000 1.632 166 A CA -0.030 52.057 52.037 0.082 0.000 0.891 166 A CB -0.305 18.746 19.000 0.085 0.000 1.103 166 A HN 0.344 nan 8.150 nan 0.000 0.547 167 I N 1.476 122.099 120.570 0.088 0.000 2.315 167 I HA -0.207 3.962 4.170 -0.001 0.000 0.248 167 I C 2.198 178.371 176.117 0.094 0.000 1.117 167 I CA 1.523 62.907 61.300 0.140 0.000 1.404 167 I CB -0.343 37.681 38.000 0.039 0.000 1.071 167 I HN 0.538 nan 8.210 nan 0.000 0.419 168 Q N 0.080 119.906 119.800 0.044 0.000 2.246 168 Q HA 0.092 4.431 4.340 -0.001 0.000 0.202 168 Q C 0.842 176.843 176.000 0.002 0.000 0.883 168 Q CA 0.339 56.151 55.803 0.016 0.000 0.952 168 Q CB 0.205 28.948 28.738 0.008 0.000 1.078 168 Q HN 0.393 nan 8.270 nan 0.000 0.493 169 K N 0.959 121.364 120.400 0.009 0.000 2.477 169 K HA 0.134 4.453 4.320 -0.001 0.000 0.208 169 K C -0.260 176.319 176.600 -0.035 0.000 1.117 169 K CA -0.298 55.979 56.287 -0.018 0.000 1.039 169 K CB 0.607 33.096 32.500 -0.019 0.000 0.937 169 K HN 0.159 nan 8.250 nan 0.000 0.570 170 N N 2.725 121.417 118.700 -0.014 0.000 2.707 170 N HA -0.136 4.604 4.740 -0.001 0.000 0.253 170 N C -0.503 174.950 175.510 -0.094 0.000 0.998 170 N CA 1.376 54.365 53.050 -0.101 0.000 0.751 170 N CB -1.570 36.799 38.487 -0.196 0.000 0.920 170 N HN 0.326 nan 8.380 nan 0.000 0.539 171 T N -1.557 112.981 114.554 -0.027 0.000 2.884 171 T HA 0.326 4.676 4.350 -0.001 0.000 0.298 171 T C 0.778 175.239 174.700 -0.400 0.000 0.998 171 T CA -0.742 61.224 62.100 -0.223 0.000 1.124 171 T CB 1.366 70.047 68.868 -0.313 0.000 0.931 171 T HN 0.087 nan 8.240 nan 0.000 0.531 172 N N 1.114 119.594 118.700 -0.366 0.000 2.317 172 N HA 0.615 5.354 4.740 -0.001 0.000 0.245 172 N C -0.906 174.207 175.510 -0.663 0.000 1.294 172 N CA -0.367 52.516 53.050 -0.278 0.000 0.924 172 N CB 0.133 38.600 38.487 -0.034 0.000 1.186 172 N HN 0.681 nan 8.380 nan 0.000 0.495 173 F N -0.567 119.334 119.950 -0.082 0.000 2.635 173 F HA 0.460 4.986 4.527 -0.001 0.000 0.314 173 F C -0.816 174.736 175.800 -0.413 0.000 1.119 173 F CA -0.732 57.064 58.000 -0.341 0.000 1.000 173 F CB 1.420 39.955 39.000 -0.774 0.000 1.278 173 F HN 0.091 nan 8.300 nan 0.000 0.446 174 I N 3.643 124.154 120.570 -0.099 0.000 2.439 174 I HA 0.370 4.539 4.170 -0.001 0.000 0.285 174 I C -1.288 174.865 176.117 0.059 0.000 1.021 174 I CA -0.366 60.928 61.300 -0.010 0.000 1.091 174 I CB 1.466 39.560 38.000 0.157 0.000 1.242 174 I HN 0.423 nan 8.210 nan 0.000 0.439 175 F N 6.766 126.753 119.950 0.060 0.000 2.426 175 F HA 0.580 5.107 4.527 -0.001 0.000 0.348 175 F C 0.101 175.891 175.800 -0.017 0.000 1.124 175 F CA -0.919 56.877 58.000 -0.340 0.000 1.008 175 F CB 1.432 39.781 39.000 -1.085 0.000 1.139 175 F HN 0.177 nan 8.300 nan 0.000 0.452 176 I N 3.409 124.238 120.570 0.432 0.000 2.404 176 I HA 0.796 4.965 4.170 -0.001 0.000 0.293 176 I C -0.360 176.147 176.117 0.649 0.000 0.992 176 I CA -0.713 60.894 61.300 0.513 0.000 1.149 176 I CB 1.751 39.988 38.000 0.395 0.000 1.315 176 I HN 0.618 nan 8.210 nan 0.000 0.446 177 A N 3.564 126.711 122.820 0.545 0.000 2.549 177 A HA 0.849 5.168 4.320 -0.001 0.000 0.297 177 A C -0.504 177.347 177.584 0.444 0.000 1.061 177 A CA -0.593 51.699 52.037 0.423 0.000 0.690 177 A CB 1.986 21.157 19.000 0.284 0.000 1.287 177 A HN 0.716 nan 8.150 nan 0.000 0.402 178 T N -0.610 114.134 114.554 0.315 0.000 2.841 178 T HA 0.698 5.047 4.350 -0.001 0.000 0.283 178 T C 0.904 175.819 174.700 0.359 0.000 1.000 178 T CA 0.542 62.848 62.100 0.343 0.000 0.977 178 T CB 1.119 70.071 68.868 0.139 0.000 0.979 178 T HN 2.642 nan 8.240 nan 0.000 0.446 179 G N 3.035 112.106 108.800 0.451 0.000 2.652 179 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.318 179 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.318 179 G C 1.305 176.435 174.900 0.385 0.000 1.295 179 G CA 1.960 47.275 45.100 0.358 0.000 0.999 179 G HN 2.092 nan 8.290 nan 0.000 0.548 180 T N -0.880 113.834 114.554 0.267 0.000 2.996 180 T HA 0.150 4.499 4.350 -0.001 0.000 0.271 180 T C 2.387 177.207 174.700 0.200 0.000 1.126 180 T CA 1.689 63.944 62.100 0.258 0.000 1.103 180 T CB -0.691 68.352 68.868 0.293 0.000 0.870 180 T HN 1.809 nan 8.240 nan 0.000 0.528 181 G N 0.875 109.763 108.800 0.146 0.000 2.586 181 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.215 181 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.215 181 G C 1.245 176.019 174.900 -0.209 0.000 1.128 181 G CA 0.514 45.611 45.100 -0.004 0.000 0.774 181 G HN 0.580 nan 8.290 nan 0.000 0.543 182 I N 0.296 120.773 120.570 -0.155 0.000 2.546 182 I HA -0.021 4.149 4.170 -0.001 0.000 0.255 182 I C 2.731 178.683 176.117 -0.275 0.000 1.163 182 I CA 0.787 61.900 61.300 -0.312 0.000 1.457 182 I CB -0.075 37.669 38.000 -0.426 0.000 1.092 182 I HN 0.075 nan 8.210 nan 0.000 0.434 183 S N 1.609 117.228 115.700 -0.135 0.000 2.380 183 S HA -0.167 4.303 4.470 -0.001 0.000 0.229 183 S C -0.427 173.946 174.600 -0.378 0.000 1.050 183 S CA 2.362 60.467 58.200 -0.158 0.000 1.100 183 S CB -1.444 61.752 63.200 -0.006 0.000 0.984 183 S HN 0.422 nan 8.310 nan 0.000 0.434 184 P HA -0.122 nan 4.420 nan 0.000 0.215 184 P C 0.846 177.467 177.300 -1.132 0.000 1.153 184 P CA 1.392 64.040 63.100 -0.753 0.000 0.853 184 P CB -0.275 31.065 31.700 -0.600 0.000 0.788 185 Y N -0.101 119.681 120.300 -0.863 0.000 2.224 185 Y HA -0.132 4.417 4.550 -0.001 0.000 0.289 185 Y C 2.647 178.222 175.900 -0.541 0.000 1.146 185 Y CA -0.109 57.446 58.100 -0.908 0.000 1.182 185 Y CB -1.702 36.369 38.460 -0.647 0.000 0.983 185 Y HN -0.116 nan 8.280 nan 0.000 0.524 186 I N -0.714 119.685 120.570 -0.284 0.000 2.142 186 I HA -0.308 3.862 4.170 -0.001 0.000 0.240 186 I C 2.645 178.611 176.117 -0.252 0.000 1.078 186 I CA 1.714 62.874 61.300 -0.234 0.000 1.343 186 I CB -1.584 36.171 38.000 -0.409 0.000 1.046 186 I HN 0.220 nan 8.210 nan 0.000 0.405 187 S N 0.848 116.342 115.700 -0.343 0.000 2.368 187 S HA -0.228 4.241 4.470 -0.001 0.000 0.226 187 S C 2.191 176.722 174.600 -0.114 0.000 1.044 187 S CA 1.620 59.680 58.200 -0.234 0.000 1.062 187 S CB -0.488 62.544 63.200 -0.279 0.000 0.931 187 S HN 0.360 nan 8.310 nan 0.000 0.440 188 F N 1.242 121.021 119.950 -0.285 0.000 2.011 188 F HA -0.164 4.363 4.527 -0.001 0.000 0.296 188 F C 2.411 178.031 175.800 -0.299 0.000 1.144 188 F CA 1.302 59.081 58.000 -0.368 0.000 1.185 188 F CB -0.669 37.967 39.000 -0.606 0.000 0.961 188 F HN 0.189 nan 8.300 nan 0.000 0.485 189 L N 0.149 121.333 121.223 -0.064 0.000 2.064 189 L HA -0.335 4.005 4.340 -0.001 0.000 0.216 189 L C 2.325 179.127 176.870 -0.114 0.000 1.077 189 L CA 1.612 56.345 54.840 -0.177 0.000 0.766 189 L CB -0.759 40.983 42.059 -0.528 0.000 0.890 189 L HN 0.179 nan 8.230 nan 0.000 0.435 190 K N -0.360 120.029 120.400 -0.019 0.000 2.057 190 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 190 K C 2.248 178.948 176.600 0.166 0.000 1.049 190 K CA 1.326 57.712 56.287 0.164 0.000 0.931 190 K CB -0.068 32.481 32.500 0.081 0.000 0.714 190 K HN 0.215 nan 8.250 nan 0.000 0.440 191 K N 1.097 121.529 120.400 0.054 0.000 1.980 191 K HA -0.069 4.250 4.320 -0.001 0.000 0.208 191 K C 2.153 178.710 176.600 -0.072 0.000 1.043 191 K CA 0.921 57.215 56.287 0.011 0.000 0.938 191 K CB -0.181 32.305 32.500 -0.023 0.000 0.724 191 K HN 0.016 nan 8.250 nan 0.000 0.438 192 L N 0.144 121.222 121.223 -0.242 0.000 2.054 192 L HA -0.248 4.091 4.340 -0.001 0.000 0.220 192 L C 2.158 178.719 176.870 -0.515 0.000 1.081 192 L CA 1.723 56.234 54.840 -0.549 0.000 0.780 192 L CB -0.429 41.017 42.059 -1.022 0.000 0.893 192 L HN 0.200 nan 8.230 nan 0.000 0.438 193 F N -1.070 118.772 119.950 -0.180 0.000 2.765 193 F HA 0.354 4.880 4.527 -0.001 0.000 0.302 193 F C 1.418 177.296 175.800 0.130 0.000 1.111 193 F CA 0.264 58.214 58.000 -0.083 0.000 1.359 193 F CB -0.188 38.766 39.000 -0.078 0.000 1.097 193 F HN 0.058 nan 8.300 nan 0.000 0.577 194 A N 0.273 123.242 122.820 0.249 0.000 2.667 194 A HA -0.332 3.987 4.320 -0.001 0.000 0.298 194 A C 0.127 177.913 177.584 0.336 0.000 1.483 194 A CA 0.114 52.292 52.037 0.236 0.000 0.738 194 A CB -2.937 16.159 19.000 0.161 0.000 1.067 194 A HN 0.484 nan 8.150 nan 0.000 0.451 195 Y N 0.448 120.919 120.300 0.286 0.000 2.597 195 Y HA 0.388 4.938 4.550 -0.001 0.000 0.336 195 Y C 0.587 176.575 175.900 0.148 0.000 1.216 195 Y CA 1.154 59.423 58.100 0.282 0.000 1.463 195 Y CB 0.608 39.272 38.460 0.340 0.000 1.303 195 Y HN 0.567 nan 8.280 nan 0.000 0.576 196 D N 5.365 125.591 120.400 -0.289 0.000 2.323 196 D HA 0.115 4.755 4.640 -0.001 0.000 0.242 196 D C 0.432 176.485 176.300 -0.412 0.000 1.347 196 D CA -0.509 53.380 54.000 -0.185 0.000 0.988 196 D CB 0.928 41.690 40.800 -0.063 0.000 1.314 196 D HN 0.676 nan 8.370 nan 0.000 0.564 197 K N 2.396 122.606 120.400 -0.317 0.000 2.107 197 K HA -0.273 4.047 4.320 -0.001 0.000 0.211 197 K C 1.063 177.537 176.600 -0.210 0.000 1.049 197 K CA 1.783 57.914 56.287 -0.261 0.000 0.927 197 K CB 0.173 32.681 32.500 0.015 0.000 0.714 197 K HN 0.288 nan 8.250 nan 0.000 0.452 198 N N 0.523 119.150 118.700 -0.122 0.000 2.142 198 N HA -0.087 4.653 4.740 -0.001 0.000 0.186 198 N C -0.153 175.299 175.510 -0.096 0.000 1.023 198 N CA 1.017 54.017 53.050 -0.083 0.000 0.852 198 N CB -0.232 38.231 38.487 -0.040 0.000 0.998 198 N HN 0.190 nan 8.380 nan 0.000 0.424 199 N N 0.074 118.706 118.700 -0.113 0.000 2.342 199 N HA 0.501 5.240 4.740 -0.001 0.000 0.293 199 N C -0.918 174.519 175.510 -0.122 0.000 1.026 199 N CA -0.397 52.603 53.050 -0.083 0.000 0.857 199 N CB 1.958 40.427 38.487 -0.031 0.000 1.256 199 N HN -0.091 nan 8.380 nan 0.000 0.484 204 N N 2.004 120.819 118.700 0.191 0.000 2.166 204 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 204 N C 0.678 176.273 175.510 0.143 0.000 1.019 204 N CA 1.281 54.419 53.050 0.146 0.000 0.856 204 N CB -0.092 38.468 38.487 0.122 0.000 0.993 204 N HN 0.760 nan 8.380 nan 0.000 0.426 205 S N 0.866 116.676 115.700 0.183 0.000 2.599 205 S HA -0.045 4.424 4.470 -0.001 0.000 0.303 205 S C 0.479 175.121 174.600 0.070 0.000 1.267 205 S CA -0.078 58.187 58.200 0.109 0.000 1.055 205 S CB 0.392 63.632 63.200 0.066 0.000 0.790 205 S HN 0.277 nan 8.310 nan 0.000 0.500 206 N N 0.600 119.322 118.700 0.036 0.000 2.415 206 N HA 0.015 4.754 4.740 -0.001 0.000 0.174 206 N C -0.076 175.427 175.510 -0.011 0.000 1.048 206 N CA -0.017 53.044 53.050 0.019 0.000 0.895 206 N CB -0.049 38.450 38.487 0.019 0.000 1.036 206 N HN 0.762 nan 8.380 nan 0.000 0.449 207 Y N 2.555 122.753 120.300 -0.169 0.000 2.895 207 Y HA -0.153 4.396 4.550 -0.001 0.000 0.334 207 Y C 0.385 176.168 175.900 -0.194 0.000 1.261 207 Y CA 0.601 58.566 58.100 -0.225 0.000 1.560 207 Y CB 0.454 38.674 38.460 -0.401 0.000 1.253 207 Y HN -0.065 nan 8.280 nan 0.000 0.582 208 T N 3.990 118.053 114.554 -0.819 0.000 3.275 208 T HA 0.307 4.657 4.350 -0.001 0.000 0.298 208 T C 0.704 175.026 174.700 -0.630 0.000 0.988 208 T CA 0.044 61.826 62.100 -0.530 0.000 0.936 208 T CB -0.101 68.615 68.868 -0.253 0.000 1.159 208 T HN 0.855 nan 8.240 nan 0.000 0.519 209 G N 0.590 108.586 108.800 -1.339 0.000 2.516 209 G HA2 0.497 4.457 3.960 -0.001 0.000 0.276 209 G HA3 0.497 4.457 3.960 -0.001 0.000 0.276 209 G C -1.309 173.545 174.900 -0.076 0.000 1.390 209 G CA -0.456 44.283 45.100 -0.601 0.000 1.050 209 G HN 0.320 nan 8.290 nan 0.000 0.519 210 Y N -1.133 119.163 120.300 -0.007 0.000 2.446 210 Y HA 0.644 5.194 4.550 -0.001 0.000 0.345 210 Y C -0.412 175.548 175.900 0.099 0.000 0.984 210 Y CA -0.980 57.146 58.100 0.044 0.000 1.058 210 Y CB 1.853 40.288 38.460 -0.043 0.000 1.220 210 Y HN 0.259 nan 8.280 nan 0.000 0.455 211 I N 4.909 125.267 120.570 -0.352 0.000 2.468 211 I HA 0.261 4.431 4.170 -0.001 0.000 0.284 211 I C -0.918 174.975 176.117 -0.374 0.000 1.038 211 I CA -0.398 60.758 61.300 -0.240 0.000 1.083 211 I CB 1.864 39.825 38.000 -0.066 0.000 1.223 211 I HN 0.554 nan 8.210 nan 0.000 0.443 212 T N 7.130 121.551 114.554 -0.222 0.000 2.756 212 T HA 0.559 4.908 4.350 -0.001 0.000 0.290 212 T C -0.032 174.569 174.700 -0.165 0.000 0.985 212 T CA -0.249 61.749 62.100 -0.169 0.000 0.955 212 T CB 0.706 69.585 68.868 0.018 0.000 0.930 212 T HN 0.255 nan 8.240 nan 0.000 0.451 213 I N 3.800 124.249 120.570 -0.202 0.000 2.321 213 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 213 I C -0.765 175.281 176.117 -0.119 0.000 0.998 213 I CA -0.935 60.327 61.300 -0.064 0.000 1.227 213 I CB 0.904 38.903 38.000 -0.003 0.000 1.368 213 I HN 0.580 nan 8.210 nan 0.000 0.466 214 Y N 6.192 126.625 120.300 0.221 0.000 2.326 214 Y HA 0.396 4.945 4.550 -0.001 0.000 0.337 214 Y C -0.487 175.606 175.900 0.320 0.000 1.023 214 Y CA -0.384 57.871 58.100 0.258 0.000 1.143 214 Y CB 0.973 39.580 38.460 0.245 0.000 1.183 214 Y HN 0.371 nan 8.280 nan 0.000 0.485 215 Y N 2.319 122.768 120.300 0.249 0.000 2.331 215 Y HA 0.629 5.178 4.550 -0.001 0.000 0.326 215 Y C -0.372 175.680 175.900 0.254 0.000 1.020 215 Y CA -2.007 56.251 58.100 0.264 0.000 1.136 215 Y CB 1.716 40.335 38.460 0.265 0.000 1.157 215 Y HN 0.674 nan 8.280 nan 0.000 0.444 216 G N 4.665 113.683 108.800 0.363 0.000 2.368 216 G HA2 0.608 4.567 3.960 -0.001 0.000 0.320 216 G HA3 0.608 4.567 3.960 -0.001 0.000 0.320 216 G C -1.215 173.704 174.900 0.031 0.000 1.158 216 G CA -0.388 44.810 45.100 0.163 0.000 0.912 216 G HN 0.861 nan 8.290 nan 0.000 0.456 217 V N 0.359 120.286 119.914 0.023 0.000 3.202 217 V HA 0.508 4.628 4.120 -0.001 0.000 0.306 217 V C 0.841 177.113 176.094 0.296 0.000 1.283 217 V CA -1.068 61.287 62.300 0.091 0.000 1.065 217 V CB 1.009 32.783 31.823 -0.081 0.000 1.079 217 V HN 0.602 nan 8.190 nan 0.000 0.448 218 Y N 2.312 122.719 120.300 0.178 0.000 2.049 218 Y HA 0.043 4.593 4.550 -0.001 0.000 0.277 218 Y C 1.022 177.112 175.900 0.317 0.000 1.143 218 Y CA 2.432 60.664 58.100 0.219 0.000 1.115 218 Y CB 0.100 38.633 38.460 0.123 0.000 0.975 218 Y HN 1.060 nan 8.280 nan 0.000 0.487 219 N N -1.404 117.399 118.700 0.171 0.000 2.825 219 N HA 0.054 4.794 4.740 -0.001 0.000 0.253 219 N C 0.376 175.723 175.510 -0.273 0.000 1.426 219 N CA 0.033 52.991 53.050 -0.153 0.000 0.851 219 N CB 0.458 38.635 38.487 -0.516 0.000 1.470 219 N HN 0.215 nan 8.380 nan 0.000 0.517 220 E N 0.099 119.808 120.200 -0.818 0.000 2.164 220 E HA -0.279 4.070 4.350 -0.001 0.000 0.206 220 E C -0.226 176.216 176.600 -0.264 0.000 1.032 220 E CA 2.050 58.067 56.400 -0.639 0.000 0.832 220 E CB -0.616 28.692 29.700 -0.653 0.000 0.742 220 E HN 0.668 nan 8.360 nan 0.000 0.460 221 D N 0.065 120.332 120.400 -0.221 0.000 2.371 221 D HA 0.036 4.675 4.640 -0.001 0.000 0.234 221 D C 0.701 176.959 176.300 -0.070 0.000 1.049 221 D CA 0.434 54.355 54.000 -0.131 0.000 0.907 221 D CB 0.152 40.877 40.800 -0.124 0.000 0.891 221 D HN 0.036 nan 8.370 nan 0.000 0.531 222 S N -0.534 115.147 115.700 -0.032 0.000 2.559 222 S HA 0.240 4.710 4.470 -0.001 0.000 0.226 222 S C 0.739 175.352 174.600 0.021 0.000 1.000 222 S CA -0.433 57.779 58.200 0.019 0.000 0.948 222 S CB 0.713 63.973 63.200 0.100 0.000 0.870 222 S HN 0.185 nan 8.310 nan 0.000 0.497 223 I N 3.179 123.750 120.570 0.002 0.000 2.587 223 I HA 0.063 4.233 4.170 -0.001 0.000 0.284 223 I C -0.297 175.924 176.117 0.174 0.000 1.134 223 I CA 0.201 61.544 61.300 0.072 0.000 1.410 223 I CB 0.345 38.353 38.000 0.014 0.000 1.392 223 I HN 0.036 nan 8.210 nan 0.000 0.545 224 L N 7.779 129.206 121.223 0.340 0.000 2.312 224 L HA 0.252 4.591 4.340 -0.001 0.000 0.281 224 L C -0.416 176.614 176.870 0.267 0.000 1.070 224 L CA -0.738 54.205 54.840 0.173 0.000 0.805 224 L CB 0.175 42.335 42.059 0.169 0.000 1.174 224 L HN 0.552 nan 8.230 nan 0.000 0.434 225 Y N 1.027 121.393 120.300 0.110 0.000 3.305 225 Y HA -0.224 4.326 4.550 -0.001 0.000 0.209 225 Y C 0.844 176.805 175.900 0.102 0.000 1.354 225 Y CA 0.281 58.417 58.100 0.061 0.000 1.392 225 Y CB -1.671 36.819 38.460 0.051 0.000 1.446 225 Y HN 0.496 nan 8.280 nan 0.000 0.553 226 L N 0.538 121.865 121.223 0.172 0.000 2.056 226 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 226 L C 1.850 178.792 176.870 0.120 0.000 1.078 226 L CA 2.197 57.132 54.840 0.158 0.000 0.749 226 L CB -0.449 41.650 42.059 0.068 0.000 0.901 226 L HN 0.400 nan 8.230 nan 0.000 0.433 227 N N 0.162 118.901 118.700 0.065 0.000 2.036 227 N HA -0.258 4.482 4.740 -0.001 0.000 0.199 227 N C 1.786 177.308 175.510 0.020 0.000 1.036 227 N CA 2.031 55.101 53.050 0.034 0.000 0.870 227 N CB -0.390 38.096 38.487 -0.002 0.000 1.055 227 N HN 0.419 nan 8.380 nan 0.000 0.436 228 E N 0.521 120.718 120.200 -0.005 0.000 2.047 228 E HA -0.006 4.344 4.350 -0.001 0.000 0.191 228 E C 2.244 178.759 176.600 -0.142 0.000 0.987 228 E CA 0.446 56.726 56.400 -0.200 0.000 0.799 228 E CB -0.353 29.224 29.700 -0.205 0.000 0.752 228 E HN 0.275 nan 8.360 nan 0.000 0.449 229 L N 0.714 122.025 121.223 0.146 0.000 1.989 229 L HA -0.239 4.100 4.340 -0.001 0.000 0.211 229 L C 2.360 179.351 176.870 0.202 0.000 1.071 229 L CA 1.527 56.533 54.840 0.276 0.000 0.749 229 L CB -0.390 41.889 42.059 0.367 0.000 0.890 229 L HN 0.195 nan 8.230 nan 0.000 0.431 230 E N -1.102 119.203 120.200 0.174 0.000 2.160 230 E HA -0.287 4.063 4.350 -0.001 0.000 0.195 230 E C 1.920 178.563 176.600 0.072 0.000 0.991 230 E CA 1.538 58.018 56.400 0.134 0.000 0.810 230 E CB -0.139 29.630 29.700 0.114 0.000 0.742 230 E HN 0.453 nan 8.360 nan 0.000 0.466 231 Y N 0.310 120.545 120.300 -0.109 0.000 2.109 231 Y HA -0.223 4.326 4.550 -0.001 0.000 0.285 231 Y C 1.829 177.630 175.900 -0.165 0.000 1.131 231 Y CA 1.674 59.662 58.100 -0.187 0.000 1.121 231 Y CB -0.564 37.719 38.460 -0.294 0.000 0.987 231 Y HN -0.046 nan 8.280 nan 0.000 0.495 232 F N 0.615 120.574 119.950 0.015 0.000 2.120 232 F HA -0.335 4.192 4.527 -0.001 0.000 0.300 232 F C 2.771 178.452 175.800 -0.198 0.000 1.095 232 F CA 1.658 59.555 58.000 -0.172 0.000 1.249 232 F CB -0.615 38.278 39.000 -0.177 0.000 0.995 232 F HN 0.169 nan 8.300 nan 0.000 0.480 233 Q N 0.630 120.468 119.800 0.064 0.000 2.061 233 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 233 Q C 2.437 178.403 176.000 -0.056 0.000 0.984 233 Q CA 1.544 57.356 55.803 0.015 0.000 0.846 233 Q CB -0.094 28.673 28.738 0.047 0.000 0.902 233 Q HN 0.185 nan 8.270 nan 0.000 0.421 234 K N 0.008 120.330 120.400 -0.129 0.000 2.001 234 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 234 K C 2.013 178.434 176.600 -0.299 0.000 1.048 234 K CA 1.173 57.352 56.287 -0.180 0.000 0.932 234 K CB -0.118 32.276 32.500 -0.177 0.000 0.715 234 K HN 0.262 nan 8.250 nan 0.000 0.437 235 M N -0.062 119.192 119.600 -0.576 0.000 2.229 235 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 235 M C 0.305 176.163 176.300 -0.736 0.000 1.063 235 M CA 1.327 56.131 55.300 -0.826 0.000 1.114 235 M CB -0.146 31.608 32.600 -1.410 0.000 1.387 235 M HN 0.033 nan 8.290 nan 0.000 0.420 236 Y N -1.114 119.128 120.300 -0.097 0.000 2.480 236 Y HA 0.301 4.850 4.550 -0.001 0.000 0.356 236 Y C -1.723 174.194 175.900 0.029 0.000 0.922 236 Y CA -2.510 55.606 58.100 0.026 0.000 1.146 236 Y CB -0.443 38.085 38.460 0.113 0.000 1.185 236 Y HN 0.142 nan 8.280 nan 0.000 0.624 237 P HA -0.015 nan 4.420 nan 0.000 0.237 237 P C 0.154 177.526 177.300 0.118 0.000 1.178 237 P CA 1.174 64.317 63.100 0.073 0.000 0.766 237 P CB 0.309 32.030 31.700 0.035 0.000 0.876 238 N N -1.083 117.717 118.700 0.167 0.000 2.234 238 N HA 0.121 4.861 4.740 -0.001 0.000 0.227 238 N C 0.459 176.126 175.510 0.262 0.000 1.151 238 N CA -0.048 53.132 53.050 0.217 0.000 0.865 238 N CB 0.011 38.599 38.487 0.169 0.000 1.066 238 N HN -0.049 nan 8.380 nan 0.000 0.515 239 N N -0.075 118.730 118.700 0.174 0.000 2.067 239 N HA 0.314 5.054 4.740 -0.001 0.000 0.227 239 N C -1.116 174.330 175.510 -0.106 0.000 1.348 239 N CA -0.030 53.091 53.050 0.119 0.000 0.879 239 N CB 1.894 40.560 38.487 0.298 0.000 1.109 239 N HN 0.117 nan 8.380 nan 0.000 0.501 240 I N -0.362 120.101 120.570 -0.179 0.000 2.644 240 I HA 0.384 4.553 4.170 -0.001 0.000 0.291 240 I C -1.960 173.995 176.117 -0.269 0.000 1.180 240 I CA -0.669 60.479 61.300 -0.254 0.000 1.040 240 I CB 1.757 39.734 38.000 -0.039 0.000 1.255 240 I HN -0.091 nan 8.210 nan 0.000 0.422 241 N N 7.950 126.437 118.700 -0.355 0.000 2.371 241 N HA 0.539 5.279 4.740 -0.001 0.000 0.291 241 N C -1.807 173.438 175.510 -0.441 0.000 1.053 241 N CA -0.546 52.333 53.050 -0.284 0.000 0.870 241 N CB 1.818 40.227 38.487 -0.130 0.000 1.503 241 N HN 0.534 nan 8.380 nan 0.000 0.485 242 I N 2.875 123.149 120.570 -0.493 0.000 2.441 242 I HA 0.284 4.454 4.170 -0.001 0.000 0.295 242 I C -0.471 175.179 176.117 -0.778 0.000 0.994 242 I CA -0.749 60.208 61.300 -0.571 0.000 1.144 242 I CB 1.561 39.287 38.000 -0.457 0.000 1.314 242 I HN 0.420 nan 8.210 nan 0.000 0.445 243 H N 6.350 125.200 119.070 -0.367 0.000 2.786 243 H HA 0.293 4.849 4.556 -0.001 0.000 0.284 243 H C -1.163 174.072 175.328 -0.156 0.000 1.104 243 H CA -0.525 55.394 56.048 -0.215 0.000 1.339 243 H CB 0.431 30.107 29.762 -0.144 0.000 1.427 243 H HN 0.441 nan 8.280 nan 0.000 0.497 244 Y N 1.183 121.502 120.300 0.031 0.000 2.346 244 Y HA 0.193 4.742 4.550 -0.001 0.000 0.330 244 Y C 0.787 176.451 175.900 -0.392 0.000 1.178 244 Y CA -0.526 57.434 58.100 -0.233 0.000 1.331 244 Y CB 1.102 39.264 38.460 -0.496 0.000 1.253 244 Y HN 0.241 nan 8.280 nan 0.000 0.529 245 V N 5.260 125.052 119.914 -0.204 0.000 2.327 245 V HA 0.224 4.343 4.120 -0.001 0.000 0.272 245 V C -0.760 175.265 176.094 -0.114 0.000 1.019 245 V CA -1.072 61.170 62.300 -0.096 0.000 0.814 245 V CB -0.339 31.572 31.823 0.147 0.000 1.040 245 V HN 0.526 nan 8.190 nan 0.000 0.440 246 F N 1.729 121.782 119.950 0.173 0.000 2.467 246 F HA 0.219 4.746 4.527 -0.001 0.000 0.362 246 F C 1.766 177.584 175.800 0.030 0.000 1.090 246 F CA 0.289 58.360 58.000 0.119 0.000 1.202 246 F CB 1.367 40.480 39.000 0.188 0.000 1.113 246 F HN 0.439 nan 8.300 nan 0.000 0.541 247 S N 2.581 118.423 115.700 0.238 0.000 2.402 247 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 247 S C 2.055 176.631 174.600 -0.040 0.000 1.021 247 S CA 1.135 59.420 58.200 0.142 0.000 0.974 247 S CB -0.412 62.995 63.200 0.344 0.000 0.800 247 S HN 0.723 nan 8.310 nan 0.000 0.484 248 Y N 1.928 122.004 120.300 -0.374 0.000 2.333 248 Y HA 0.037 4.587 4.550 -0.001 0.000 0.290 248 Y C 1.876 177.677 175.900 -0.165 0.000 1.144 248 Y CA 1.617 59.441 58.100 -0.460 0.000 1.228 248 Y CB -0.703 37.313 38.460 -0.740 0.000 0.985 248 Y HN 0.189 nan 8.280 nan 0.000 0.542 249 K N 0.124 119.998 120.400 -0.875 0.000 2.147 249 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 249 K C 1.593 178.009 176.600 -0.307 0.000 1.049 249 K CA 1.676 57.546 56.287 -0.696 0.000 0.936 249 K CB -0.076 32.100 32.500 -0.541 0.000 0.722 249 K HN 0.328 nan 8.250 nan 0.000 0.446 250 Q N 0.405 120.085 119.800 -0.201 0.000 2.403 250 Q HA 0.026 4.366 4.340 -0.001 0.000 0.203 250 Q C 1.010 176.973 176.000 -0.062 0.000 0.932 250 Q CA 0.300 56.031 55.803 -0.120 0.000 0.945 250 Q CB 0.174 28.844 28.738 -0.112 0.000 1.045 250 Q HN 0.363 nan 8.270 nan 0.000 0.511 251 N N 0.955 119.633 118.700 -0.037 0.000 2.094 251 N HA -0.127 4.613 4.740 -0.001 0.000 0.191 251 N C 1.063 176.581 175.510 0.013 0.000 1.023 251 N CA 1.186 54.251 53.050 0.026 0.000 0.857 251 N CB -0.151 38.380 38.487 0.072 0.000 1.013 251 N HN 0.287 nan 8.380 nan 0.000 0.426 252 S N 0.726 116.420 115.700 -0.010 0.000 2.549 252 S HA 0.041 4.510 4.470 -0.001 0.000 0.260 252 S C 0.060 174.651 174.600 -0.014 0.000 1.217 252 S CA -0.448 57.748 58.200 -0.008 0.000 1.001 252 S CB -0.147 63.044 63.200 -0.016 0.000 1.059 252 S HN 0.357 nan 8.310 nan 0.000 0.537 253 D N 0.834 121.226 120.400 -0.014 0.000 2.597 253 D HA 0.500 5.139 4.640 -0.001 0.000 0.228 253 D C -0.169 176.117 176.300 -0.023 0.000 1.120 253 D CA -0.165 53.827 54.000 -0.013 0.000 1.083 253 D CB -0.980 39.814 40.800 -0.010 0.000 1.116 253 D HN 0.802 nan 8.370 nan 0.000 0.487 254 A N 1.189 123.994 122.820 -0.025 0.000 2.610 254 A HA 0.708 5.027 4.320 -0.001 0.000 0.291 254 A C 0.128 177.699 177.584 -0.022 0.000 1.086 254 A CA -0.655 51.363 52.037 -0.032 0.000 0.677 254 A CB 0.878 19.843 19.000 -0.058 0.000 1.278 254 A HN 0.377 nan 8.150 nan 0.000 0.414 255 T N -0.620 113.925 114.554 -0.014 0.000 2.816 255 T HA 0.574 4.924 4.350 -0.001 0.000 0.282 255 T C 0.561 175.249 174.700 -0.021 0.000 0.993 255 T CA -0.015 62.081 62.100 -0.005 0.000 0.994 255 T CB 0.591 69.465 68.868 0.010 0.000 1.025 255 T HN 0.710 nan 8.240 nan 0.000 0.529 256 S N 0.700 116.377 115.700 -0.039 0.000 2.549 256 S HA 0.413 4.882 4.470 -0.001 0.000 0.283 256 S C -0.881 173.636 174.600 -0.138 0.000 1.320 256 S CA -0.454 57.650 58.200 -0.160 0.000 1.058 256 S CB -0.440 62.680 63.200 -0.134 0.000 0.882 256 S HN 0.589 nan 8.310 nan 0.000 0.498 257 F N 3.684 123.346 119.950 -0.480 0.000 2.612 257 F HA 0.521 5.048 4.527 -0.001 0.000 0.332 257 F C -1.141 174.413 175.800 -0.411 0.000 1.167 257 F CA -0.644 57.165 58.000 -0.317 0.000 0.970 257 F CB 0.647 39.539 39.000 -0.180 0.000 1.234 257 F HN 0.581 nan 8.300 nan 0.000 0.453 258 Y N 3.346 123.432 120.300 -0.358 0.000 2.730 258 Y HA 0.366 4.915 4.550 -0.001 0.000 0.325 258 Y C 0.861 176.576 175.900 -0.309 0.000 1.132 258 Y CA -0.833 57.146 58.100 -0.201 0.000 1.206 258 Y CB 1.043 39.439 38.460 -0.107 0.000 1.390 258 Y HN 0.268 nan 8.280 nan 0.000 0.555 259 V N 1.548 121.516 119.914 0.090 0.000 2.392 259 V HA -0.271 3.848 4.120 -0.001 0.000 0.249 259 V C 2.031 178.054 176.094 -0.118 0.000 1.059 259 V CA 2.494 64.816 62.300 0.038 0.000 1.051 259 V CB -0.433 31.482 31.823 0.153 0.000 0.658 259 V HN 0.898 nan 8.190 nan 0.000 0.455 260 Q N -1.293 118.427 119.800 -0.134 0.000 2.291 260 Q HA -0.202 4.137 4.340 -0.001 0.000 0.205 260 Q C 1.557 177.398 176.000 -0.265 0.000 0.970 260 Q CA 1.764 57.443 55.803 -0.208 0.000 0.876 260 Q CB -0.588 28.065 28.738 -0.142 0.000 0.935 260 Q HN 0.589 nan 8.270 nan 0.000 0.455 261 D N 1.594 121.754 120.400 -0.400 0.000 2.103 261 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 261 D C 1.877 177.970 176.300 -0.344 0.000 0.978 261 D CA 0.847 54.536 54.000 -0.519 0.000 0.829 261 D CB -0.035 40.066 40.800 -1.166 0.000 0.981 261 D HN 0.228 nan 8.370 nan 0.000 0.464 262 E N 0.679 120.647 120.200 -0.388 0.000 2.097 262 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 262 E C 2.382 178.930 176.600 -0.086 0.000 1.000 262 E CA 0.447 56.871 56.400 0.040 0.000 0.804 262 E CB -0.245 29.556 29.700 0.168 0.000 0.740 262 E HN 0.400 nan 8.360 nan 0.000 0.454 263 I N -0.047 120.333 120.570 -0.316 0.000 2.394 263 I HA -0.266 3.903 4.170 -0.001 0.000 0.251 263 I C 2.354 178.266 176.117 -0.340 0.000 1.136 263 I CA 0.847 61.815 61.300 -0.554 0.000 1.425 263 I CB -0.253 37.190 38.000 -0.929 0.000 1.079 263 I HN 0.106 nan 8.210 nan 0.000 0.425 264 Y N 1.795 121.912 120.300 -0.304 0.000 2.176 264 Y HA -0.204 4.345 4.550 -0.001 0.000 0.291 264 Y C 2.571 178.416 175.900 -0.091 0.000 1.122 264 Y CA 1.590 59.574 58.100 -0.194 0.000 1.128 264 Y CB -0.222 38.142 38.460 -0.159 0.000 1.005 264 Y HN -0.095 nan 8.280 nan 0.000 0.509 265 K N 0.462 120.847 120.400 -0.025 0.000 2.160 265 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 265 K C 1.121 177.654 176.600 -0.112 0.000 1.047 265 K CA 1.591 57.848 56.287 -0.051 0.000 0.930 265 K CB -0.120 32.478 32.500 0.162 0.000 0.720 265 K HN 0.313 nan 8.250 nan 0.000 0.450 266 R N 0.090 120.539 120.500 -0.084 0.000 2.609 266 R HA 0.077 4.416 4.340 -0.001 0.000 0.326 266 R C 1.239 177.520 176.300 -0.033 0.000 1.090 266 R CA -0.165 55.913 56.100 -0.036 0.000 1.072 266 R CB 0.408 30.725 30.300 0.029 0.000 1.330 266 R HN 0.123 nan 8.270 nan 0.000 0.572 267 K N 0.556 120.866 120.400 -0.151 0.000 2.057 267 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 267 K C 1.161 177.758 176.600 -0.005 0.000 1.049 267 K CA 1.664 57.884 56.287 -0.113 0.000 0.931 267 K CB 0.176 32.505 32.500 -0.286 0.000 0.714 267 K HN 0.006 nan 8.250 nan 0.000 0.440 268 T N 1.283 115.803 114.554 -0.057 0.000 2.746 268 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 268 T C 1.410 176.141 174.700 0.052 0.000 1.039 268 T CA 1.667 63.756 62.100 -0.020 0.000 1.142 268 T CB -0.149 68.696 68.868 -0.038 0.000 0.866 268 T HN 0.425 nan 8.240 nan 0.000 0.444 269 E N 0.115 120.356 120.200 0.068 0.000 2.106 269 E HA -0.054 4.296 4.350 -0.001 0.000 0.192 269 E C 1.866 178.549 176.600 0.138 0.000 0.984 269 E CA 0.754 57.207 56.400 0.089 0.000 0.806 269 E CB -0.254 29.496 29.700 0.084 0.000 0.750 269 E HN 0.473 nan 8.360 nan 0.000 0.458 270 F N 1.631 121.607 119.950 0.044 0.000 2.102 270 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 270 F C 1.988 177.856 175.800 0.113 0.000 1.105 270 F CA 1.219 59.266 58.000 0.079 0.000 1.239 270 F CB -0.145 38.860 39.000 0.009 0.000 0.991 270 F HN -0.094 nan 8.300 nan 0.000 0.474 271 L N 0.330 121.713 121.223 0.265 0.000 2.021 271 L HA -0.354 3.986 4.340 -0.001 0.000 0.215 271 L C 2.231 179.181 176.870 0.135 0.000 1.074 271 L CA 1.800 56.769 54.840 0.216 0.000 0.760 271 L CB -0.946 41.236 42.059 0.206 0.000 0.889 271 L HN 0.204 nan 8.230 nan 0.000 0.433 272 N N 0.014 118.772 118.700 0.098 0.000 2.043 272 N HA -0.202 4.537 4.740 -0.001 0.000 0.193 272 N C 1.859 177.414 175.510 0.076 0.000 1.037 272 N CA 1.214 54.316 53.050 0.088 0.000 0.851 272 N CB -0.643 37.893 38.487 0.083 0.000 1.027 272 N HN 0.201 nan 8.380 nan 0.000 0.422 273 L N -0.646 120.563 121.223 -0.024 0.000 2.103 273 L HA -0.234 4.105 4.340 -0.001 0.000 0.215 273 L C 2.075 178.940 176.870 -0.009 0.000 1.080 273 L CA 1.332 56.111 54.840 -0.101 0.000 0.764 273 L CB -0.249 41.712 42.059 -0.164 0.000 0.890 273 L HN 0.146 nan 8.230 nan 0.000 0.435 274 F N -0.279 119.548 119.950 -0.206 0.000 2.220 274 F HA -0.049 4.477 4.527 -0.001 0.000 0.290 274 F C 2.356 178.126 175.800 -0.049 0.000 1.080 274 F CA 1.105 59.010 58.000 -0.158 0.000 1.318 274 F CB -0.220 38.644 39.000 -0.226 0.000 1.063 274 F HN 0.035 nan 8.300 nan 0.000 0.498 275 N N 0.651 119.307 118.700 -0.074 0.000 2.083 275 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 275 N C 1.414 176.853 175.510 -0.118 0.000 1.047 275 N CA 1.399 54.363 53.050 -0.143 0.000 0.845 275 N CB -0.724 37.769 38.487 0.010 0.000 1.025 275 N HN 0.245 nan 8.380 nan 0.000 0.428 276 N N 0.484 119.179 118.700 -0.007 0.000 2.166 276 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 276 N C 0.938 176.381 175.510 -0.110 0.000 1.019 276 N CA 0.977 54.015 53.050 -0.020 0.000 0.856 276 N CB -0.327 38.211 38.487 0.086 0.000 0.993 276 N HN 0.363 nan 8.380 nan 0.000 0.426 277 Y N 0.152 120.365 120.300 -0.144 0.000 2.485 277 Y HA 0.218 4.768 4.550 -0.001 0.000 0.260 277 Y C 0.295 176.086 175.900 -0.182 0.000 1.173 277 Y CA -0.393 57.619 58.100 -0.147 0.000 1.252 277 Y CB 0.240 38.627 38.460 -0.122 0.000 1.123 277 Y HN -0.228 nan 8.280 nan 0.000 0.524 278 K N -0.117 120.194 120.400 -0.147 0.000 3.257 278 K HA -0.206 4.114 4.320 -0.001 0.000 0.270 278 K C -0.966 175.521 176.600 -0.189 0.000 0.984 278 K CA 0.118 56.274 56.287 -0.220 0.000 0.739 278 K CB -2.021 30.368 32.500 -0.185 0.000 1.351 278 K HN 0.341 nan 8.250 nan 0.000 0.463 279 C N 1.690 120.890 119.300 -0.165 0.000 2.452 279 C HA 0.221 4.681 4.460 -0.001 0.000 0.379 279 C C 0.451 175.482 174.990 0.068 0.000 1.275 279 C CA -0.884 58.099 59.018 -0.059 0.000 2.056 279 C CB 0.468 28.243 27.740 0.059 0.000 2.506 279 C HN 0.374 nan 8.230 nan 0.000 0.560 280 E N 2.477 122.710 120.200 0.054 0.000 2.290 280 E HA 0.220 4.570 4.350 -0.001 0.000 0.277 280 E C -0.542 176.327 176.600 0.449 0.000 1.035 280 E CA -0.246 56.332 56.400 0.296 0.000 0.873 280 E CB 1.200 31.141 29.700 0.401 0.000 1.029 280 E HN 0.473 nan 8.360 nan 0.000 0.419 281 L N 4.660 126.125 121.223 0.403 0.000 2.282 281 L HA 0.310 4.650 4.340 -0.001 0.000 0.288 281 L C -1.517 175.585 176.870 0.387 0.000 1.033 281 L CA -0.526 54.536 54.840 0.369 0.000 0.807 281 L CB 0.385 42.535 42.059 0.152 0.000 1.209 281 L HN 0.285 nan 8.230 nan 0.000 0.423 282 Y N 5.482 126.109 120.300 0.545 0.000 2.364 282 Y HA 0.631 5.180 4.550 -0.001 0.000 0.340 282 Y C -0.259 176.056 175.900 0.691 0.000 0.975 282 Y CA -0.523 57.993 58.100 0.694 0.000 1.089 282 Y CB 1.732 40.643 38.460 0.751 0.000 1.192 282 Y HN 0.429 nan 8.280 nan 0.000 0.454 283 I N 3.449 124.499 120.570 0.799 0.000 2.418 283 I HA 0.405 4.575 4.170 -0.001 0.000 0.287 283 I C -1.079 175.301 176.117 0.437 0.000 1.008 283 I CA -0.638 60.999 61.300 0.561 0.000 1.104 283 I CB 1.618 39.804 38.000 0.309 0.000 1.264 283 I HN 0.601 nan 8.210 nan 0.000 0.438 284 C N 5.923 125.431 119.300 0.347 0.000 2.789 284 C HA 0.873 5.333 4.460 -0.001 0.000 0.324 284 C C 0.331 175.294 174.990 -0.046 0.000 1.042 284 C CA 0.416 59.430 59.018 -0.007 0.000 1.396 284 C CB -0.544 27.085 27.740 -0.184 0.000 1.870 284 C HN 1.102 nan 8.230 nan 0.000 0.470 285 G N 4.536 113.240 108.800 -0.159 0.000 2.492 285 G HA2 0.225 4.184 3.960 -0.001 0.000 0.065 285 G HA3 0.225 4.184 3.960 -0.001 0.000 0.065 285 G C -1.218 173.471 174.900 -0.352 0.000 0.956 285 G CA -0.473 44.457 45.100 -0.283 0.000 1.223 285 G HN 0.682 nan 8.290 nan 0.000 0.511 286 L N 1.375 122.479 121.223 -0.197 0.000 2.418 286 L HA 0.326 4.666 4.340 -0.001 0.000 0.265 286 L C 1.657 178.467 176.870 -0.102 0.000 1.143 286 L CA -0.748 53.989 54.840 -0.171 0.000 0.809 286 L CB 1.360 43.329 42.059 -0.149 0.000 1.124 286 L HN 0.526 nan 8.230 nan 0.000 0.456 287 K N 0.695 121.048 120.400 -0.078 0.000 2.034 287 K HA -0.191 4.129 4.320 -0.001 0.000 0.214 287 K C 1.960 178.558 176.600 -0.003 0.000 1.051 287 K CA 1.921 58.193 56.287 -0.024 0.000 0.931 287 K CB -0.649 31.839 32.500 -0.020 0.000 0.715 287 K HN 0.545 nan 8.250 nan 0.000 0.446 288 S N 0.930 116.606 115.700 -0.040 0.000 2.374 288 S HA -0.149 4.320 4.470 -0.001 0.000 0.227 288 S C 1.932 176.531 174.600 -0.002 0.000 1.037 288 S CA 1.581 59.762 58.200 -0.031 0.000 1.024 288 S CB -0.611 62.534 63.200 -0.092 0.000 0.861 288 S HN 0.235 nan 8.310 nan 0.000 0.456 289 I N 2.000 122.558 120.570 -0.019 0.000 2.229 289 I HA -0.342 3.828 4.170 -0.001 0.000 0.250 289 I C 2.710 178.830 176.117 0.004 0.000 1.096 289 I CA 1.801 63.095 61.300 -0.009 0.000 1.358 289 I CB -0.578 37.436 38.000 0.023 0.000 1.047 289 I HN 0.353 nan 8.210 nan 0.000 0.422 290 R N 0.600 121.124 120.500 0.040 0.000 2.073 290 R HA -0.184 4.156 4.340 -0.001 0.000 0.229 290 R C 2.355 178.656 176.300 0.001 0.000 1.120 290 R CA 1.475 57.591 56.100 0.026 0.000 0.967 290 R CB -0.626 29.695 30.300 0.034 0.000 0.862 290 R HN 0.220 nan 8.270 nan 0.000 0.436 291 Y N 1.561 121.833 120.300 -0.047 0.000 2.145 291 Y HA -0.149 4.401 4.550 -0.001 0.000 0.286 291 Y C 2.450 178.310 175.900 -0.068 0.000 1.145 291 Y CA 2.074 60.145 58.100 -0.049 0.000 1.148 291 Y CB -0.111 38.321 38.460 -0.046 0.000 0.981 291 Y HN 0.084 nan 8.280 nan 0.000 0.507 292 K N -0.424 120.007 120.400 0.051 0.000 2.504 292 K HA -0.038 4.281 4.320 -0.001 0.000 0.195 292 K C 1.303 177.844 176.600 -0.097 0.000 1.036 292 K CA 0.663 56.924 56.287 -0.044 0.000 0.984 292 K CB 0.060 32.500 32.500 -0.101 0.000 0.788 292 K HN 0.183 nan 8.250 nan 0.000 0.488 293 V N 0.393 120.237 119.914 -0.117 0.000 2.627 293 V HA -0.098 4.022 4.120 -0.001 0.000 0.239 293 V C 2.036 178.056 176.094 -0.124 0.000 1.077 293 V CA 0.680 62.865 62.300 -0.191 0.000 1.103 293 V CB -0.083 31.615 31.823 -0.208 0.000 0.802 293 V HN 0.243 nan 8.190 nan 0.000 0.482 294 M N 0.648 120.177 119.600 -0.118 0.000 2.088 294 M HA -0.237 4.243 4.480 -0.001 0.000 0.256 294 M C 1.808 178.045 176.300 -0.106 0.000 1.071 294 M CA 2.037 57.253 55.300 -0.141 0.000 1.097 294 M CB -0.699 31.753 32.600 -0.247 0.000 1.315 294 M HN 0.301 nan 8.290 nan 0.000 0.406 295 D N -0.535 119.811 120.400 -0.089 0.000 2.350 295 D HA -0.102 4.538 4.640 -0.001 0.000 0.216 295 D C 1.915 178.214 176.300 -0.002 0.000 0.968 295 D CA 0.617 54.599 54.000 -0.031 0.000 0.894 295 D CB -0.041 40.769 40.800 0.017 0.000 0.909 295 D HN 0.360 nan 8.370 nan 0.000 0.520 296 I N 0.611 121.169 120.570 -0.020 0.000 2.252 296 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 296 I C 2.163 178.312 176.117 0.054 0.000 1.102 296 I CA 0.604 61.911 61.300 0.011 0.000 1.385 296 I CB -0.265 37.695 38.000 -0.068 0.000 1.064 296 I HN 0.115 nan 8.210 nan 0.000 0.414 297 L N 0.338 121.579 121.223 0.030 0.000 2.362 297 L HA -0.127 4.213 4.340 -0.001 0.000 0.219 297 L C 0.791 177.713 176.870 0.086 0.000 1.134 297 L CA 0.875 55.751 54.840 0.059 0.000 0.807 297 L CB -0.729 41.312 42.059 -0.031 0.000 0.927 297 L HN 0.131 nan 8.230 nan 0.000 0.447 298 K N 1.373 121.810 120.400 0.062 0.000 2.758 298 K HA 0.260 4.580 4.320 -0.001 0.000 0.250 298 K C -0.239 176.424 176.600 0.105 0.000 1.268 298 K CA 0.099 56.430 56.287 0.074 0.000 1.228 298 K CB 0.354 32.881 32.500 0.046 0.000 1.715 298 K HN -0.026 nan 8.250 nan 0.000 0.334 299 S N 1.080 116.870 115.700 0.150 0.000 2.769 299 S HA 0.230 4.700 4.470 -0.001 0.000 0.150 299 S C -0.816 174.024 174.600 0.400 0.000 1.034 299 S CA -0.683 57.660 58.200 0.237 0.000 1.096 299 S CB 0.131 63.433 63.200 0.170 0.000 1.567 299 S HN 0.643 nan 8.310 nan 0.000 0.435 305 E N 0.346 120.576 120.200 0.050 0.000 3.188 305 E HA 0.394 4.744 4.350 -0.001 0.000 0.262 305 E C -0.164 176.457 176.600 0.035 0.000 1.341 305 E CA -0.462 55.967 56.400 0.048 0.000 1.140 305 E CB 0.654 30.370 29.700 0.027 0.000 1.306 305 E HN 0.231 nan 8.360 nan 0.000 0.694 306 K N -1.084 119.332 120.400 0.026 0.000 3.553 306 K HA -0.172 4.148 4.320 -0.001 0.000 0.303 306 K C 0.602 177.211 176.600 0.015 0.000 1.327 306 K CA 1.718 58.013 56.287 0.013 0.000 0.983 306 K CB -1.545 30.957 32.500 0.004 0.000 1.275 306 K HN 0.671 nan 8.250 nan 0.000 0.453 307 K N 0.724 121.150 120.400 0.043 0.000 2.444 307 K HA 0.126 4.446 4.320 -0.001 0.000 0.193 307 K C 1.495 178.144 176.600 0.082 0.000 1.024 307 K CA 0.164 56.486 56.287 0.059 0.000 1.077 307 K CB 0.128 32.696 32.500 0.114 0.000 0.833 307 K HN 0.146 nan 8.250 nan 0.000 0.517 308 K N 1.392 121.820 120.400 0.047 0.000 2.097 308 K HA -0.257 4.063 4.320 -0.001 0.000 0.214 308 K C 1.694 178.267 176.600 -0.046 0.000 1.052 308 K CA 1.641 57.932 56.287 0.006 0.000 0.932 308 K CB -0.072 32.421 32.500 -0.011 0.000 0.716 308 K HN -0.093 nan 8.250 nan 0.000 0.455 309 K N 0.766 121.140 120.400 -0.045 0.000 2.585 309 K HA -0.081 4.239 4.320 -0.001 0.000 0.194 309 K C 1.280 177.794 176.600 -0.144 0.000 1.037 309 K CA 0.892 57.127 56.287 -0.086 0.000 0.964 309 K CB 0.103 32.584 32.500 -0.033 0.000 0.787 309 K HN 0.127 nan 8.250 nan 0.000 0.488 310 R N -0.753 119.700 120.500 -0.078 0.000 2.362 310 R HA 0.163 4.503 4.340 -0.001 0.000 0.227 310 R C -0.503 175.757 176.300 -0.066 0.000 0.905 310 R CA 0.016 56.119 56.100 0.005 0.000 1.067 310 R CB 0.908 31.297 30.300 0.148 0.000 1.078 310 R HN -0.111 nan 8.270 nan 0.000 0.516 311 V N 2.609 122.379 119.914 -0.240 0.000 2.384 311 V HA 0.255 4.375 4.120 -0.001 0.000 0.287 311 V C -0.267 175.605 176.094 -0.369 0.000 1.020 311 V CA -0.730 61.456 62.300 -0.190 0.000 0.850 311 V CB 1.474 33.247 31.823 -0.084 0.000 0.987 311 V HN 0.209 nan 8.190 nan 0.000 0.436 312 H N 3.485 122.534 119.070 -0.035 0.000 2.547 312 H HA 0.692 5.247 4.556 -0.001 0.000 0.342 312 H C -1.100 174.462 175.328 0.390 0.000 1.048 312 H CA -0.565 55.538 56.048 0.091 0.000 1.204 312 H CB 2.437 32.049 29.762 -0.249 0.000 1.493 312 H HN 0.434 nan 8.280 nan 0.000 0.511 313 V N 2.299 122.478 119.914 0.442 0.000 2.656 313 V HA 0.297 4.416 4.120 -0.001 0.000 0.307 313 V C -0.031 176.125 176.094 0.104 0.000 1.051 313 V CA -0.790 61.676 62.300 0.277 0.000 0.893 313 V CB 2.567 34.479 31.823 0.148 0.000 0.999 313 V HN 0.831 nan 8.190 nan 0.000 0.426 314 E N 3.141 123.252 120.200 -0.149 0.000 2.542 314 E HA 0.534 4.883 4.350 -0.001 0.000 0.298 314 E C -1.479 175.047 176.600 -0.124 0.000 0.980 314 E CA -0.332 55.921 56.400 -0.245 0.000 0.792 314 E CB 1.888 31.163 29.700 -0.709 0.000 1.463 314 E HN 0.712 nan 8.360 nan 0.000 0.389 315 V N 1.213 121.125 119.914 -0.003 0.000 2.919 315 V HA 0.876 4.995 4.120 -0.001 0.000 0.316 315 V C -0.775 175.381 176.094 0.104 0.000 1.077 315 V CA -0.524 61.758 62.300 -0.030 0.000 0.977 315 V CB 0.991 32.784 31.823 -0.049 0.000 1.039 315 V HN 0.610 nan 8.190 nan 0.000 0.441 316 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 316 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 316 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 316 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758