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 1ty0_1_C DATA FIRST_RESID 4 DATA SEQUENCE SENIKDVKLQ LNYAYEIIPV DYTNCNIDYL TTHDFYIDIS SYKKKNFSVD DATA SEQUENCE SEVESYITTK FTKNQKVNIF GLPYIFTRYD VYYIYGGVTP SVNSNSENSK DATA SEQUENCE IVGNLLIDGV QQKTLINPIK IDKPIFTIQE FDFKIRQYLM QTYKIYDPNS DATA SEQUENCE PYIKGQLEIA INGNKHESFN LYDATSSSTR SDIFKKYKDN KTINMKDFSH DATA SEQUENCE FDIYLWTK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.206 58.200 0.010 0.000 1.107 4 S CB 0.000 63.203 63.200 0.006 0.000 0.593 5 E N -0.553 119.661 120.200 0.022 0.000 4.347 5 E HA 0.727 5.077 4.350 -0.000 0.000 0.170 5 E C 0.413 177.030 176.600 0.028 0.000 1.224 5 E CA 0.744 57.162 56.400 0.029 0.000 0.735 5 E CB -0.179 29.547 29.700 0.043 0.000 2.611 5 E HN 0.795 nan 8.360 nan 0.000 0.520 6 N N -1.260 117.462 118.700 0.036 0.000 3.383 6 N HA 0.555 5.295 4.740 -0.000 0.000 0.296 6 N C 0.784 176.314 175.510 0.033 0.000 1.501 6 N CA 0.807 53.877 53.050 0.033 0.000 0.768 6 N CB 1.417 39.927 38.487 0.040 0.000 2.751 6 N HN 0.787 nan 8.380 nan 0.000 0.490 7 I N -1.788 118.806 120.570 0.041 0.000 3.100 7 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 7 I C 1.023 177.177 176.117 0.061 0.000 0.842 7 I CA -0.247 61.075 61.300 0.037 0.000 2.545 7 I CB -0.178 37.837 38.000 0.025 0.000 1.614 7 I HN 0.177 nan 8.210 nan 0.000 0.481 8 K N 1.008 121.445 120.400 0.061 0.000 2.418 8 K HA 0.175 4.495 4.320 -0.000 0.000 0.195 8 K C 0.956 177.608 176.600 0.087 0.000 1.035 8 K CA 1.166 57.500 56.287 0.079 0.000 1.003 8 K CB -0.431 32.107 32.500 0.063 0.000 0.793 8 K HN 0.305 nan 8.250 nan 0.000 0.494 9 D N 0.867 121.313 120.400 0.078 0.000 2.149 9 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 9 D C 1.976 178.329 176.300 0.088 0.000 0.972 9 D CA 1.531 55.579 54.000 0.080 0.000 0.835 9 D CB -0.015 40.823 40.800 0.064 0.000 0.966 9 D HN 0.203 nan 8.370 nan 0.000 0.476 10 V N -0.602 119.370 119.914 0.097 0.000 2.427 10 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 10 V C 1.986 178.150 176.094 0.116 0.000 1.051 10 V CA 1.255 63.623 62.300 0.112 0.000 1.048 10 V CB -0.554 31.358 31.823 0.149 0.000 0.666 10 V HN -0.019 nan 8.190 nan 0.000 0.456 11 K N -0.149 120.351 120.400 0.167 0.000 2.057 11 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 11 K C 2.157 178.776 176.600 0.030 0.000 1.050 11 K CA 1.645 58.044 56.287 0.187 0.000 0.935 11 K CB -0.412 32.262 32.500 0.289 0.000 0.715 11 K HN 0.381 nan 8.250 nan 0.000 0.439 12 L N 1.657 122.904 121.223 0.040 0.000 2.012 12 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 12 L C 2.368 179.250 176.870 0.020 0.000 1.073 12 L CA 1.733 56.560 54.840 -0.022 0.000 0.748 12 L CB -0.352 41.781 42.059 0.123 0.000 0.891 12 L HN 0.185 nan 8.230 nan 0.000 0.431 13 Q N -0.766 119.091 119.800 0.095 0.000 2.084 13 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 13 Q C 2.380 178.385 176.000 0.009 0.000 0.978 13 Q CA 1.630 57.501 55.803 0.113 0.000 0.844 13 Q CB -0.489 28.285 28.738 0.060 0.000 0.898 13 Q HN 0.506 nan 8.270 nan 0.000 0.426 14 L N 0.570 121.708 121.223 -0.142 0.000 2.093 14 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 14 L C 2.308 179.010 176.870 -0.279 0.000 1.085 14 L CA 0.891 55.532 54.840 -0.331 0.000 0.755 14 L CB -0.471 41.020 42.059 -0.948 0.000 0.904 14 L HN 0.334 nan 8.230 nan 0.000 0.435 15 N N -0.804 117.741 118.700 -0.260 0.000 2.069 15 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 15 N C 1.981 177.465 175.510 -0.043 0.000 1.031 15 N CA 1.235 54.243 53.050 -0.070 0.000 0.852 15 N CB 0.006 38.370 38.487 -0.205 0.000 1.018 15 N HN 0.171 nan 8.380 nan 0.000 0.423 16 Y N 0.821 121.155 120.300 0.057 0.000 2.200 16 Y HA 0.005 4.555 4.550 -0.000 0.000 0.290 16 Y C 2.439 178.352 175.900 0.021 0.000 1.137 16 Y CA 0.939 59.063 58.100 0.040 0.000 1.163 16 Y CB -0.859 37.604 38.460 0.005 0.000 0.988 16 Y HN 0.129 nan 8.280 nan 0.000 0.518 17 A N -0.780 122.106 122.820 0.109 0.000 1.877 17 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 17 A C 1.620 179.227 177.584 0.038 0.000 1.186 17 A CA 1.645 53.630 52.037 -0.086 0.000 0.620 17 A CB -1.256 17.576 19.000 -0.280 0.000 0.822 17 A HN 0.520 nan 8.150 nan 0.000 0.443 18 Y N 0.223 120.711 120.300 0.313 0.000 2.490 18 Y HA 0.133 4.683 4.550 -0.000 0.000 0.281 18 Y C 0.492 176.610 175.900 0.364 0.000 1.174 18 Y CA 0.122 58.482 58.100 0.435 0.000 1.295 18 Y CB 0.410 39.111 38.460 0.402 0.000 1.062 18 Y HN 0.172 nan 8.280 nan 0.000 0.522 19 E N 1.398 121.806 120.200 0.348 0.000 1.932 19 E HA 0.250 4.600 4.350 -0.000 0.000 0.259 19 E C -0.900 175.834 176.600 0.223 0.000 1.099 19 E CA -0.076 56.478 56.400 0.258 0.000 0.970 19 E CB 0.109 29.926 29.700 0.196 0.000 1.143 19 E HN 0.238 nan 8.360 nan 0.000 0.441 20 I N 1.485 122.216 120.570 0.269 0.000 3.004 20 I HA 0.277 4.447 4.170 -0.000 0.000 0.305 20 I C -1.562 174.599 176.117 0.074 0.000 1.312 20 I CA -0.915 60.467 61.300 0.137 0.000 0.992 20 I CB 1.723 39.799 38.000 0.127 0.000 1.282 20 I HN 0.024 nan 8.210 nan 0.000 0.449 21 I N 6.757 127.274 120.570 -0.087 0.000 2.353 21 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 21 I C -2.210 173.665 176.117 -0.402 0.000 0.992 21 I CA -2.011 59.181 61.300 -0.179 0.000 1.268 21 I CB 0.682 38.562 38.000 -0.199 0.000 1.387 21 I HN 0.403 nan 8.210 nan 0.000 0.478 22 P HA 0.224 nan 4.420 nan 0.000 0.281 22 P C -0.613 176.191 177.300 -0.828 0.000 1.249 22 P CA -0.406 62.166 63.100 -0.881 0.000 0.810 22 P CB 1.699 32.628 31.700 -1.285 0.000 1.008 23 V N 3.341 122.767 119.914 -0.813 0.000 2.389 23 V HA 0.148 4.268 4.120 -0.000 0.000 0.264 23 V C 0.398 176.029 176.094 -0.772 0.000 1.049 23 V CA 0.454 62.352 62.300 -0.669 0.000 0.932 23 V CB 0.179 31.735 31.823 -0.444 0.000 1.011 23 V HN 0.589 nan 8.190 nan 0.000 0.475 24 D N 4.976 124.815 120.400 -0.936 0.000 2.469 24 D HA 0.391 5.031 4.640 -0.000 0.000 0.251 24 D C -1.586 174.075 176.300 -1.065 0.000 1.173 24 D CA -0.253 53.255 54.000 -0.820 0.000 0.882 24 D CB 1.067 41.461 40.800 -0.676 0.000 1.129 24 D HN 0.392 nan 8.370 nan 0.000 0.549 25 Y N 0.640 120.746 120.300 -0.322 0.000 2.470 25 Y HA 0.306 4.856 4.550 -0.000 0.000 0.341 25 Y C 0.516 176.298 175.900 -0.198 0.000 1.021 25 Y CA -0.860 56.968 58.100 -0.454 0.000 1.025 25 Y CB 2.137 40.253 38.460 -0.573 0.000 1.266 25 Y HN 0.140 nan 8.280 nan 0.000 0.448 26 T N -0.527 114.061 114.554 0.057 0.000 2.925 26 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 26 T C -0.293 174.559 174.700 0.253 0.000 1.021 26 T CA -0.928 61.261 62.100 0.148 0.000 1.042 26 T CB 1.109 70.051 68.868 0.124 0.000 1.037 26 T HN 0.686 nan 8.240 nan 0.000 0.481 27 N N -0.268 118.536 118.700 0.174 0.000 2.708 27 N HA -0.140 4.600 4.740 -0.000 0.000 0.255 27 N C -0.741 174.873 175.510 0.173 0.000 1.046 27 N CA 0.366 53.509 53.050 0.155 0.000 0.715 27 N CB -1.991 36.579 38.487 0.138 0.000 0.895 27 N HN 0.735 nan 8.380 nan 0.000 0.545 28 C N 0.774 120.168 119.300 0.158 0.000 2.411 28 C HA 0.396 4.856 4.460 -0.000 0.000 0.330 28 C C 1.150 176.204 174.990 0.107 0.000 1.224 28 C CA -0.985 58.119 59.018 0.142 0.000 1.770 28 C CB 1.175 28.997 27.740 0.138 0.000 2.297 28 C HN 0.487 nan 8.230 nan 0.000 0.507 29 N N 1.208 119.964 118.700 0.094 0.000 2.520 29 N HA 0.343 5.083 4.740 -0.000 0.000 0.273 29 N C -0.669 174.900 175.510 0.099 0.000 1.155 29 N CA -0.120 52.986 53.050 0.093 0.000 0.967 29 N CB 0.393 38.928 38.487 0.079 0.000 1.092 29 N HN 0.572 nan 8.380 nan 0.000 0.457 30 I N 3.261 123.901 120.570 0.118 0.000 2.278 30 I HA 0.023 4.193 4.170 -0.000 0.000 0.296 30 I C 0.589 176.777 176.117 0.118 0.000 1.121 30 I CA -0.330 61.044 61.300 0.124 0.000 1.267 30 I CB 0.533 38.632 38.000 0.165 0.000 1.447 30 I HN 0.607 nan 8.210 nan 0.000 0.509 31 D N 5.545 126.012 120.400 0.112 0.000 2.123 31 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 31 D C -0.129 176.348 176.300 0.295 0.000 0.992 31 D CA 1.974 56.083 54.000 0.182 0.000 0.833 31 D CB 0.089 41.021 40.800 0.219 0.000 0.954 31 D HN 0.608 nan 8.370 nan 0.000 0.455 32 Y N -2.933 117.441 120.300 0.124 0.000 2.732 32 Y HA 0.500 5.050 4.550 -0.000 0.000 0.342 32 Y C -1.960 174.042 175.900 0.170 0.000 1.203 32 Y CA -1.323 56.834 58.100 0.095 0.000 1.092 32 Y CB 0.544 39.019 38.460 0.024 0.000 1.345 32 Y HN -0.274 nan 8.280 nan 0.000 0.458 33 L N 2.189 123.541 121.223 0.216 0.000 2.333 33 L HA 0.912 5.252 4.340 -0.000 0.000 0.263 33 L C -0.227 176.758 176.870 0.192 0.000 1.014 33 L CA -0.772 54.113 54.840 0.075 0.000 0.820 33 L CB 2.753 44.728 42.059 -0.140 0.000 1.352 33 L HN 1.034 nan 8.230 nan 0.000 0.421 34 T N -4.680 109.966 114.554 0.152 0.000 2.773 34 T HA 0.247 4.597 4.350 -0.000 0.000 0.278 34 T C 1.001 175.693 174.700 -0.013 0.000 1.011 34 T CA 0.124 62.311 62.100 0.145 0.000 1.014 34 T CB 1.351 70.397 68.868 0.297 0.000 1.293 34 T HN 0.730 nan 8.240 nan 0.000 0.554 35 T N -1.042 113.462 114.554 -0.083 0.000 2.720 35 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 35 T C 1.166 175.651 174.700 -0.358 0.000 1.037 35 T CA 1.392 63.323 62.100 -0.282 0.000 1.144 35 T CB -0.683 67.902 68.868 -0.471 0.000 0.864 35 T HN 0.773 nan 8.240 nan 0.000 0.444 36 H N 0.481 119.587 119.070 0.060 0.000 2.893 36 H HA 0.448 5.004 4.556 -0.000 0.000 0.270 36 H C -0.594 174.766 175.328 0.053 0.000 1.095 36 H CA -0.400 55.685 56.048 0.063 0.000 1.186 36 H CB 0.456 30.273 29.762 0.091 0.000 1.562 36 H HN 0.515 nan 8.280 nan 0.000 0.536 37 D N -0.212 120.232 120.400 0.074 0.000 2.732 37 D HA 0.332 4.972 4.640 -0.000 0.000 0.229 37 D C -0.965 175.172 176.300 -0.272 0.000 1.152 37 D CA -0.432 53.519 54.000 -0.082 0.000 0.854 37 D CB 1.860 42.491 40.800 -0.282 0.000 1.590 37 D HN -0.155 nan 8.370 nan 0.000 0.468 38 F N 1.219 120.914 119.950 -0.425 0.000 2.436 38 F HA 0.431 4.958 4.527 -0.000 0.000 0.340 38 F C -0.571 174.852 175.800 -0.628 0.000 1.113 38 F CA -0.608 57.168 58.000 -0.373 0.000 1.022 38 F CB 0.984 39.805 39.000 -0.298 0.000 1.128 38 F HN 0.252 nan 8.300 nan 0.000 0.466 39 Y N 4.409 124.591 120.300 -0.196 0.000 2.575 39 Y HA 0.521 5.071 4.550 -0.000 0.000 0.326 39 Y C -0.221 175.567 175.900 -0.187 0.000 0.979 39 Y CA -0.697 57.210 58.100 -0.322 0.000 1.286 39 Y CB 0.670 38.599 38.460 -0.886 0.000 1.093 39 Y HN 0.330 nan 8.280 nan 0.000 0.501 40 I N 2.453 123.024 120.570 0.003 0.000 2.392 40 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 40 I C -0.305 175.838 176.117 0.043 0.000 0.985 40 I CA -0.761 60.559 61.300 0.033 0.000 1.221 40 I CB 1.380 39.387 38.000 0.012 0.000 1.366 40 I HN 0.441 nan 8.210 nan 0.000 0.467 41 D N 6.566 127.002 120.400 0.060 0.000 2.295 41 D HA 0.321 4.961 4.640 -0.000 0.000 0.248 41 D C 0.333 176.664 176.300 0.052 0.000 1.154 41 D CA -0.258 53.779 54.000 0.061 0.000 0.857 41 D CB 0.898 41.738 40.800 0.066 0.000 1.117 41 D HN 0.520 nan 8.370 nan 0.000 0.468 42 I N 0.891 121.478 120.570 0.027 0.000 3.966 42 I HA 0.189 4.359 4.170 -0.000 0.000 0.324 42 I C 1.139 177.233 176.117 -0.039 0.000 1.517 42 I CA -0.412 60.868 61.300 -0.032 0.000 1.117 42 I CB 0.277 38.081 38.000 -0.327 0.000 1.190 42 I HN 0.228 nan 8.210 nan 0.000 0.466 43 S N 1.302 117.014 115.700 0.020 0.000 2.419 43 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 43 S C 2.053 176.634 174.600 -0.032 0.000 1.019 43 S CA 1.548 59.763 58.200 0.025 0.000 0.982 43 S CB -0.801 62.424 63.200 0.043 0.000 0.789 43 S HN 0.733 nan 8.310 nan 0.000 0.490 44 S N 0.081 115.733 115.700 -0.080 0.000 2.447 44 S HA -0.012 4.458 4.470 -0.000 0.000 0.233 44 S C 1.391 175.834 174.600 -0.261 0.000 1.006 44 S CA 0.493 58.584 58.200 -0.182 0.000 0.957 44 S CB -0.801 62.242 63.200 -0.261 0.000 0.773 44 S HN 0.647 nan 8.310 nan 0.000 0.507 45 Y N 0.992 121.203 120.300 -0.148 0.000 2.478 45 Y HA 0.419 4.969 4.550 -0.000 0.000 0.261 45 Y C 2.136 177.924 175.900 -0.186 0.000 1.127 45 Y CA 0.132 58.133 58.100 -0.165 0.000 1.288 45 Y CB 0.351 38.618 38.460 -0.323 0.000 1.084 45 Y HN 0.126 nan 8.280 nan 0.000 0.530 46 K N -0.374 119.983 120.400 -0.071 0.000 2.380 46 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 46 K C 0.242 176.841 176.600 -0.001 0.000 1.070 46 K CA 0.236 56.467 56.287 -0.093 0.000 1.040 46 K CB 0.618 32.988 32.500 -0.217 0.000 0.903 46 K HN -0.061 nan 8.250 nan 0.000 0.549 47 K N 1.079 121.477 120.400 -0.003 0.000 3.160 47 K HA -0.200 4.120 4.320 -0.000 0.000 0.280 47 K C -0.285 176.335 176.600 0.032 0.000 1.154 47 K CA 1.097 57.389 56.287 0.008 0.000 0.822 47 K CB -2.067 30.439 32.500 0.010 0.000 1.239 47 K HN 0.647 nan 8.250 nan 0.000 0.489 48 K N -1.906 118.528 120.400 0.056 0.000 2.685 48 K HA 0.297 4.617 4.320 -0.000 0.000 0.290 48 K C -1.115 175.544 176.600 0.098 0.000 1.018 48 K CA -1.047 55.282 56.287 0.071 0.000 0.860 48 K CB 0.521 33.075 32.500 0.090 0.000 1.498 48 K HN -0.171 nan 8.250 nan 0.000 0.390 49 N N 0.870 119.605 118.700 0.059 0.000 2.374 49 N HA 0.114 4.854 4.740 -0.000 0.000 0.269 49 N C -1.314 174.235 175.510 0.064 0.000 1.310 49 N CA 0.676 53.751 53.050 0.042 0.000 0.877 49 N CB -0.300 38.184 38.487 -0.005 0.000 1.096 49 N HN 0.420 nan 8.380 nan 0.000 0.484 50 F N 0.476 120.379 119.950 -0.079 0.000 2.635 50 F HA 0.321 4.848 4.527 -0.000 0.000 0.314 50 F C -0.499 175.217 175.800 -0.140 0.000 1.119 50 F CA -0.672 57.244 58.000 -0.140 0.000 1.000 50 F CB 1.199 40.096 39.000 -0.173 0.000 1.278 50 F HN 0.423 nan 8.300 nan 0.000 0.446 51 S N 2.531 118.294 115.700 0.106 0.000 2.685 51 S HA 0.944 5.414 4.470 -0.000 0.000 0.282 51 S C -1.910 172.701 174.600 0.018 0.000 1.159 51 S CA -0.850 57.387 58.200 0.061 0.000 0.833 51 S CB 2.012 65.224 63.200 0.020 0.000 1.151 51 S HN 0.477 nan 8.310 nan 0.000 0.485 52 V N 1.605 121.515 119.914 -0.007 0.000 2.531 52 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 52 V C -1.340 174.680 176.094 -0.124 0.000 1.034 52 V CA -0.512 61.764 62.300 -0.040 0.000 0.865 52 V CB 1.674 33.509 31.823 0.021 0.000 0.995 52 V HN 1.004 nan 8.190 nan 0.000 0.424 53 D N 3.158 123.432 120.400 -0.210 0.000 2.427 53 D HA 0.280 4.920 4.640 -0.000 0.000 0.226 53 D C -0.312 175.924 176.300 -0.107 0.000 1.076 53 D CA 0.130 53.986 54.000 -0.241 0.000 0.849 53 D CB 1.709 42.427 40.800 -0.136 0.000 1.052 53 D HN 0.475 nan 8.370 nan 0.000 0.515 54 S N 3.499 119.131 115.700 -0.112 0.000 2.422 54 S HA 0.241 4.711 4.470 -0.000 0.000 0.308 54 S C -0.253 174.411 174.600 0.107 0.000 1.097 54 S CA -0.736 57.454 58.200 -0.017 0.000 1.099 54 S CB 0.631 63.724 63.200 -0.179 0.000 0.976 54 S HN 0.505 nan 8.310 nan 0.000 0.471 55 E N 4.018 124.334 120.200 0.193 0.000 2.227 55 E HA 0.569 4.919 4.350 -0.000 0.000 0.282 55 E C -0.427 176.343 176.600 0.284 0.000 1.015 55 E CA -0.718 55.836 56.400 0.257 0.000 0.823 55 E CB 1.076 30.962 29.700 0.312 0.000 1.081 55 E HN 0.570 nan 8.360 nan 0.000 0.396 56 V N 0.335 120.400 119.914 0.251 0.000 3.182 56 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 56 V C -0.534 175.660 176.094 0.166 0.000 1.240 56 V CA -1.187 61.231 62.300 0.196 0.000 1.063 56 V CB 1.523 33.475 31.823 0.214 0.000 1.076 56 V HN 0.698 nan 8.190 nan 0.000 0.446 57 E N 1.439 121.703 120.200 0.108 0.000 2.415 57 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 57 E C 1.373 178.047 176.600 0.123 0.000 0.995 57 E CA 0.610 57.095 56.400 0.142 0.000 0.915 57 E CB 1.136 30.953 29.700 0.194 0.000 0.951 57 E HN 0.927 nan 8.360 nan 0.000 0.449 58 S N 3.694 119.560 115.700 0.276 0.000 2.393 58 S HA -0.386 4.084 4.470 -0.000 0.000 0.234 58 S C 2.054 176.701 174.600 0.079 0.000 1.064 58 S CA 2.139 60.450 58.200 0.185 0.000 1.088 58 S CB -0.912 62.402 63.200 0.189 0.000 0.939 58 S HN 0.773 nan 8.310 nan 0.000 0.448 59 Y N 2.037 122.401 120.300 0.106 0.000 2.256 59 Y HA -0.033 4.517 4.550 0.000 0.000 0.288 59 Y C 2.055 178.028 175.900 0.121 0.000 1.155 59 Y CA 0.716 58.870 58.100 0.090 0.000 1.203 59 Y CB -0.605 37.906 38.460 0.085 0.000 0.980 59 Y HN 0.164 nan 8.280 nan 0.000 0.530 60 I N 1.695 121.843 120.570 -0.704 0.000 2.264 60 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 60 I C 2.392 178.539 176.117 0.049 0.000 1.111 60 I CA 2.214 63.296 61.300 -0.362 0.000 1.382 60 I CB -1.718 36.165 38.000 -0.195 0.000 1.060 60 I HN 0.577 nan 8.210 nan 0.000 0.418 61 T N -2.432 112.081 114.554 -0.067 0.000 3.155 61 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 61 T C 1.537 176.212 174.700 -0.041 0.000 1.160 61 T CA 1.205 63.187 62.100 -0.197 0.000 1.075 61 T CB -0.848 67.835 68.868 -0.307 0.000 0.921 61 T HN 0.492 nan 8.240 nan 0.000 0.533 62 T N -1.428 113.151 114.554 0.043 0.000 3.065 62 T HA 0.228 4.578 4.350 -0.000 0.000 0.252 62 T C 1.642 176.391 174.700 0.082 0.000 1.099 62 T CA -0.282 61.855 62.100 0.063 0.000 1.063 62 T CB -0.026 68.893 68.868 0.085 0.000 0.948 62 T HN 0.160 nan 8.240 nan 0.000 0.506 63 K N 0.305 120.780 120.400 0.125 0.000 2.379 63 K HA 0.346 4.666 4.320 -0.000 0.000 0.194 63 K C -0.332 176.181 176.600 -0.145 0.000 1.031 63 K CA 0.046 56.341 56.287 0.013 0.000 1.037 63 K CB -0.019 32.484 32.500 0.007 0.000 0.824 63 K HN 0.423 nan 8.250 nan 0.000 0.516 64 F N 0.033 120.011 119.950 0.047 0.000 2.594 64 F HA 0.382 4.909 4.527 -0.000 0.000 0.335 64 F C 0.582 176.395 175.800 0.022 0.000 1.058 64 F CA -0.694 57.350 58.000 0.074 0.000 0.981 64 F CB 1.655 40.768 39.000 0.188 0.000 1.289 64 F HN -0.385 nan 8.300 nan 0.000 0.490 65 T N -0.014 114.690 114.554 0.249 0.000 2.906 65 T HA 0.277 4.627 4.350 -0.000 0.000 0.295 65 T C -0.892 173.894 174.700 0.144 0.000 1.061 65 T CA -1.037 61.148 62.100 0.142 0.000 1.000 65 T CB 1.933 70.859 68.868 0.096 0.000 1.103 65 T HN 0.449 nan 8.240 nan 0.000 0.486 66 K N 1.680 122.144 120.400 0.107 0.000 2.448 66 K HA 0.032 4.352 4.320 -0.000 0.000 0.278 66 K C 0.224 176.889 176.600 0.109 0.000 1.009 66 K CA 0.172 56.527 56.287 0.113 0.000 0.995 66 K CB 0.103 32.667 32.500 0.107 0.000 0.917 66 K HN 0.623 nan 8.250 nan 0.000 0.481 67 N N 1.165 119.935 118.700 0.115 0.000 2.878 67 N HA -0.224 4.516 4.740 -0.000 0.000 0.247 67 N C -0.664 174.910 175.510 0.107 0.000 1.021 67 N CA 0.993 54.103 53.050 0.101 0.000 0.873 67 N CB -1.060 37.475 38.487 0.080 0.000 1.128 67 N HN 0.805 nan 8.380 nan 0.000 0.571 68 Q N 0.920 120.803 119.800 0.138 0.000 2.306 68 Q HA 0.214 4.554 4.340 -0.000 0.000 0.241 68 Q C -0.437 175.657 176.000 0.157 0.000 0.948 68 Q CA -0.114 55.782 55.803 0.156 0.000 0.886 68 Q CB 0.710 29.584 28.738 0.226 0.000 1.227 68 Q HN -0.107 nan 8.270 nan 0.000 0.457 69 K N 2.639 123.123 120.400 0.140 0.000 2.211 69 K HA 0.370 4.690 4.320 -0.000 0.000 0.275 69 K C -0.592 176.097 176.600 0.148 0.000 1.024 69 K CA -0.354 56.009 56.287 0.127 0.000 0.887 69 K CB 1.347 33.907 32.500 0.101 0.000 1.084 69 K HN 0.551 nan 8.250 nan 0.000 0.463 70 V N -0.507 119.486 119.914 0.131 0.000 3.102 70 V HA 0.589 4.709 4.120 -0.000 0.000 0.312 70 V C -0.601 175.540 176.094 0.079 0.000 1.135 70 V CA -1.187 61.183 62.300 0.116 0.000 1.022 70 V CB 2.248 34.113 31.823 0.069 0.000 1.056 70 V HN 0.522 nan 8.190 nan 0.000 0.436 71 N N 0.965 119.701 118.700 0.060 0.000 2.417 71 N HA 0.775 5.515 4.740 -0.000 0.000 0.300 71 N C -1.173 174.339 175.510 0.004 0.000 1.102 71 N CA -0.255 52.825 53.050 0.051 0.000 0.886 71 N CB 1.699 40.224 38.487 0.063 0.000 1.203 71 N HN 0.696 nan 8.380 nan 0.000 0.496 72 I N 1.354 121.927 120.570 0.004 0.000 2.465 72 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 72 I C -0.984 175.113 176.117 -0.034 0.000 1.014 72 I CA -0.533 60.742 61.300 -0.041 0.000 1.093 72 I CB 1.211 39.185 38.000 -0.042 0.000 1.267 72 I HN 0.340 nan 8.210 nan 0.000 0.431 73 F N 5.226 125.065 119.950 -0.185 0.000 3.090 73 F HA 0.755 5.282 4.527 -0.000 0.000 0.381 73 F C -0.148 175.483 175.800 -0.281 0.000 1.231 73 F CA -0.363 57.496 58.000 -0.235 0.000 1.177 73 F CB 1.154 40.037 39.000 -0.195 0.000 1.598 73 F HN 0.493 nan 8.300 nan 0.000 0.589 74 G N 4.527 113.096 108.800 -0.385 0.000 2.619 74 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 74 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 74 G C -1.907 172.701 174.900 -0.486 0.000 1.334 74 G CA -0.910 43.993 45.100 -0.328 0.000 0.934 74 G HN 0.448 nan 8.290 nan 0.000 0.476 75 L N 2.515 123.461 121.223 -0.461 0.000 2.257 75 L HA 0.355 4.695 4.340 -0.000 0.000 0.290 75 L C -1.930 174.880 176.870 -0.101 0.000 1.044 75 L CA -1.898 52.654 54.840 -0.481 0.000 0.810 75 L CB 1.851 43.362 42.059 -0.914 0.000 1.193 75 L HN 0.292 nan 8.230 nan 0.000 0.425 76 P HA -0.064 nan 4.420 nan 0.000 0.267 76 P C -0.363 177.025 177.300 0.146 0.000 1.209 76 P CA 0.081 63.150 63.100 -0.052 0.000 0.763 76 P CB 0.364 31.967 31.700 -0.162 0.000 0.816 77 Y N 4.221 124.589 120.300 0.113 0.000 2.500 77 Y HA 0.303 4.853 4.550 0.000 0.000 0.270 77 Y C 0.869 176.766 175.900 -0.005 0.000 1.134 77 Y CA -0.510 57.627 58.100 0.062 0.000 1.293 77 Y CB 0.019 38.487 38.460 0.013 0.000 1.063 77 Y HN 0.185 nan 8.280 nan 0.000 0.534 78 I N -2.539 117.892 120.570 -0.232 0.000 2.984 78 I HA 0.520 4.690 4.170 -0.000 0.000 0.303 78 I C -2.467 173.671 176.117 0.035 0.000 1.381 78 I CA -1.859 59.388 61.300 -0.087 0.000 0.988 78 I CB 2.023 39.952 38.000 -0.117 0.000 1.307 78 I HN -0.020 nan 8.210 nan 0.000 0.460 79 F N 3.480 123.382 119.950 -0.081 0.000 2.553 79 F HA 0.667 5.194 4.527 -0.000 0.000 0.335 79 F C 0.318 176.092 175.800 -0.043 0.000 1.148 79 F CA 0.359 58.333 58.000 -0.044 0.000 0.963 79 F CB 1.829 40.784 39.000 -0.076 0.000 1.217 79 F HN 0.860 nan 8.300 nan 0.000 0.441 80 T N 1.884 116.143 114.554 -0.492 0.000 3.400 80 T HA 0.384 4.734 4.350 -0.000 0.000 0.228 80 T C 0.695 175.066 174.700 -0.548 0.000 0.992 80 T CA -0.360 61.480 62.100 -0.432 0.000 1.222 80 T CB -0.050 68.700 68.868 -0.197 0.000 1.236 80 T HN 0.393 nan 8.240 nan 0.000 0.357 81 R N 0.669 120.997 120.500 -0.286 0.000 2.594 81 R HA 0.306 4.646 4.340 -0.000 0.000 0.272 81 R C 0.011 176.083 176.300 -0.380 0.000 1.074 81 R CA -0.212 55.761 56.100 -0.212 0.000 1.105 81 R CB 0.270 30.522 30.300 -0.081 0.000 1.008 81 R HN 0.375 nan 8.270 nan 0.000 0.472 82 Y N 0.622 120.734 120.300 -0.314 0.000 2.490 82 Y HA -0.034 4.516 4.550 -0.000 0.000 0.281 82 Y C 0.796 176.442 175.900 -0.422 0.000 1.174 82 Y CA 0.521 58.538 58.100 -0.140 0.000 1.295 82 Y CB 0.194 38.643 38.460 -0.017 0.000 1.062 82 Y HN 0.610 nan 8.280 nan 0.000 0.522 83 D N -1.948 118.068 120.400 -0.640 0.000 2.599 83 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 83 D C -0.655 174.822 176.300 -1.372 0.000 1.313 83 D CA 0.153 53.259 54.000 -1.491 0.000 0.815 83 D CB -0.331 40.002 40.800 -0.780 0.000 1.077 83 D HN -0.080 nan 8.370 nan 0.000 0.492 84 V N 1.236 120.603 119.914 -0.911 0.000 2.697 84 V HA 0.261 4.381 4.120 -0.000 0.000 0.300 84 V C -1.501 174.245 176.094 -0.579 0.000 1.115 84 V CA -0.889 61.019 62.300 -0.653 0.000 0.912 84 V CB 1.571 33.054 31.823 -0.567 0.000 1.024 84 V HN -0.037 nan 8.190 nan 0.000 0.431 85 Y N 3.840 123.967 120.300 -0.289 0.000 2.320 85 Y HA 0.632 5.182 4.550 -0.000 0.000 0.334 85 Y C -0.292 175.313 175.900 -0.491 0.000 1.055 85 Y CA -1.303 56.659 58.100 -0.230 0.000 1.143 85 Y CB 1.155 39.595 38.460 -0.034 0.000 1.193 85 Y HN 0.540 nan 8.280 nan 0.000 0.477 86 Y N 4.603 124.878 120.300 -0.042 0.000 2.342 86 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 86 Y C 0.275 175.935 175.900 -0.400 0.000 0.965 86 Y CA -0.940 56.987 58.100 -0.288 0.000 1.159 86 Y CB 0.842 38.963 38.460 -0.566 0.000 1.157 86 Y HN 0.452 nan 8.280 nan 0.000 0.486 87 I N -1.211 119.368 120.570 0.014 0.000 3.145 87 I HA 0.658 4.828 4.170 -0.000 0.000 0.313 87 I C -1.848 174.369 176.117 0.167 0.000 1.122 87 I CA -1.513 59.842 61.300 0.093 0.000 0.987 87 I CB 2.565 40.552 38.000 -0.022 0.000 1.236 87 I HN 0.196 nan 8.210 nan 0.000 0.453 88 Y N 1.781 122.259 120.300 0.298 0.000 2.341 88 Y HA 0.674 5.224 4.550 0.000 0.000 0.337 88 Y C 1.087 177.037 175.900 0.082 0.000 1.014 88 Y CA 0.325 58.530 58.100 0.174 0.000 1.111 88 Y CB 1.237 39.796 38.460 0.166 0.000 1.194 88 Y HN 1.063 nan 8.280 nan 0.000 0.462 89 G N 2.086 110.988 108.800 0.170 0.000 2.614 89 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.303 89 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.303 89 G C 1.017 175.848 174.900 -0.116 0.000 1.270 89 G CA 0.526 45.625 45.100 -0.002 0.000 0.988 89 G HN 1.929 nan 8.290 nan 0.000 0.551 90 G N -2.964 105.774 108.800 -0.103 0.000 2.153 90 G HA2 0.102 4.062 3.960 -0.000 0.000 0.252 90 G HA3 0.102 4.062 3.960 -0.000 0.000 0.252 90 G C 0.270 175.072 174.900 -0.163 0.000 0.994 90 G CA 1.039 46.074 45.100 -0.109 0.000 0.698 90 G HN 1.835 nan 8.290 nan 0.000 0.521 91 V N 1.333 121.074 119.914 -0.288 0.000 2.398 91 V HA 0.830 4.950 4.120 -0.000 0.000 0.286 91 V C 0.518 176.504 176.094 -0.180 0.000 1.026 91 V CA 0.231 62.293 62.300 -0.398 0.000 0.868 91 V CB 1.673 32.887 31.823 -1.014 0.000 0.982 91 V HN 0.859 nan 8.190 nan 0.000 0.443 92 T N 3.291 117.827 114.554 -0.030 0.000 2.903 92 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 92 T C -3.149 171.672 174.700 0.201 0.000 1.093 92 T CA -2.516 59.663 62.100 0.133 0.000 1.002 92 T CB 2.266 71.179 68.868 0.076 0.000 1.127 92 T HN 0.323 nan 8.240 nan 0.000 0.488 93 P HA 0.220 nan 4.420 nan 0.000 0.266 93 P C -0.373 177.002 177.300 0.126 0.000 1.195 93 P CA -0.173 63.049 63.100 0.204 0.000 0.768 93 P CB 0.486 32.251 31.700 0.107 0.000 0.838 94 S N 2.954 118.726 115.700 0.120 0.000 2.642 94 S HA 0.438 4.908 4.470 -0.000 0.000 0.309 94 S C -0.550 174.094 174.600 0.074 0.000 1.125 94 S CA -0.325 57.931 58.200 0.094 0.000 1.055 94 S CB -0.935 62.324 63.200 0.099 0.000 1.157 94 S HN 0.160 nan 8.310 nan 0.000 0.513 95 V N 4.541 124.492 119.914 0.061 0.000 3.120 95 V HA 0.515 4.635 4.120 -0.000 0.000 0.303 95 V C -0.484 175.635 176.094 0.042 0.000 1.238 95 V CA -1.317 61.011 62.300 0.047 0.000 1.008 95 V CB 1.995 33.841 31.823 0.039 0.000 1.064 95 V HN 0.802 nan 8.190 nan 0.000 0.434 96 N N 1.270 119.992 118.700 0.036 0.000 2.727 96 N HA -0.139 4.601 4.740 -0.000 0.000 0.251 96 N C 0.159 175.691 175.510 0.036 0.000 1.040 96 N CA 1.127 54.196 53.050 0.033 0.000 0.712 96 N CB -0.673 37.832 38.487 0.030 0.000 0.912 96 N HN 1.007 nan 8.380 nan 0.000 0.545 97 S N 0.341 116.064 115.700 0.039 0.000 2.584 97 S HA 0.730 5.200 4.470 -0.000 0.000 0.273 97 S C 0.544 175.165 174.600 0.034 0.000 1.311 97 S CA -0.281 57.943 58.200 0.041 0.000 1.034 97 S CB 2.347 65.576 63.200 0.048 0.000 0.939 97 S HN 0.662 nan 8.310 nan 0.000 0.513 98 N N -0.772 117.947 118.700 0.032 0.000 3.717 98 N HA 0.141 4.881 4.740 -0.000 0.000 0.239 98 N C -0.226 175.297 175.510 0.021 0.000 1.388 98 N CA -0.301 52.764 53.050 0.025 0.000 0.828 98 N CB 0.565 39.065 38.487 0.022 0.000 1.468 98 N HN 0.410 nan 8.380 nan 0.000 0.445 99 S N -1.434 114.276 115.700 0.016 0.000 2.593 99 S HA 0.087 4.557 4.470 -0.000 0.000 0.217 99 S C -0.436 174.166 174.600 0.004 0.000 0.966 99 S CA -0.112 58.093 58.200 0.010 0.000 0.914 99 S CB -0.560 62.645 63.200 0.008 0.000 0.776 99 S HN 0.419 nan 8.310 nan 0.000 0.523 100 E N 2.433 122.638 120.200 0.008 0.000 2.465 100 E HA 0.040 4.390 4.350 -0.000 0.000 0.260 100 E C -0.576 176.023 176.600 -0.001 0.000 0.980 100 E CA 0.080 56.484 56.400 0.007 0.000 0.927 100 E CB 0.233 29.941 29.700 0.014 0.000 0.934 100 E HN 0.360 nan 8.360 nan 0.000 0.459 101 N N 1.080 119.775 118.700 -0.007 0.000 2.509 101 N HA 0.155 4.895 4.740 -0.000 0.000 0.287 101 N C -0.859 174.645 175.510 -0.011 0.000 1.121 101 N CA -0.210 52.826 53.050 -0.022 0.000 0.977 101 N CB 1.361 39.830 38.487 -0.031 0.000 1.167 101 N HN 0.197 nan 8.380 nan 0.000 0.476 102 S N 0.418 116.103 115.700 -0.024 0.000 2.617 102 S HA 0.241 4.711 4.470 -0.000 0.000 0.269 102 S C -0.058 174.552 174.600 0.016 0.000 1.292 102 S CA -0.750 57.453 58.200 0.005 0.000 1.010 102 S CB 0.424 63.617 63.200 -0.013 0.000 0.944 102 S HN 0.489 nan 8.310 nan 0.000 0.536 103 K N 1.381 121.825 120.400 0.073 0.000 2.263 103 K HA 0.437 4.757 4.320 -0.000 0.000 0.282 103 K C -1.146 175.571 176.600 0.194 0.000 1.089 103 K CA -0.098 56.249 56.287 0.101 0.000 0.907 103 K CB -0.052 32.508 32.500 0.101 0.000 1.148 103 K HN 0.444 nan 8.250 nan 0.000 0.470 104 I N 4.673 125.346 120.570 0.171 0.000 2.371 104 I HA 0.138 4.308 4.170 -0.000 0.000 0.282 104 I C -0.283 176.043 176.117 0.348 0.000 1.031 104 I CA -1.187 60.318 61.300 0.341 0.000 1.180 104 I CB 1.448 39.553 38.000 0.175 0.000 1.336 104 I HN 0.498 nan 8.210 nan 0.000 0.467 105 V N 2.804 122.928 119.914 0.351 0.000 2.715 105 V HA 1.094 5.214 4.120 -0.000 0.000 0.310 105 V C -0.004 175.984 176.094 -0.176 0.000 1.054 105 V CA -0.203 62.158 62.300 0.102 0.000 0.928 105 V CB 1.508 33.341 31.823 0.016 0.000 1.007 105 V HN 0.770 nan 8.190 nan 0.000 0.437 106 G N 2.153 110.586 108.800 -0.611 0.000 2.619 106 G HA2 0.525 4.485 3.960 -0.000 0.000 0.305 106 G HA3 0.525 4.485 3.960 -0.000 0.000 0.305 106 G C -1.903 172.553 174.900 -0.740 0.000 1.330 106 G CA -0.938 43.384 45.100 -1.296 0.000 0.789 106 G HN 0.785 nan 8.290 nan 0.000 0.487 107 N N -0.728 117.602 118.700 -0.616 0.000 2.265 107 N HA 0.577 5.316 4.740 -0.000 0.000 0.300 107 N C -1.618 173.762 175.510 -0.217 0.000 1.148 107 N CA -0.491 52.376 53.050 -0.305 0.000 0.772 107 N CB 2.756 41.103 38.487 -0.233 0.000 1.434 107 N HN 0.476 nan 8.380 nan 0.000 0.481 108 L N 1.836 122.969 121.223 -0.150 0.000 2.305 108 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 108 L C -1.679 175.065 176.870 -0.210 0.000 1.013 108 L CA -0.406 54.334 54.840 -0.167 0.000 0.819 108 L CB 0.805 42.779 42.059 -0.142 0.000 1.227 108 L HN 0.368 nan 8.230 nan 0.000 0.417 109 L N 6.081 127.144 121.223 -0.267 0.000 2.362 109 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 109 L C -0.706 175.997 176.870 -0.277 0.000 1.002 109 L CA -0.213 54.491 54.840 -0.227 0.000 0.818 109 L CB 2.037 43.996 42.059 -0.167 0.000 1.298 109 L HN 0.467 nan 8.230 nan 0.000 0.420 110 I N 2.184 122.592 120.570 -0.270 0.000 2.447 110 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 110 I C -0.649 175.218 176.117 -0.417 0.000 1.023 110 I CA -0.533 60.584 61.300 -0.305 0.000 1.083 110 I CB 1.706 39.630 38.000 -0.126 0.000 1.245 110 I HN 0.620 nan 8.210 nan 0.000 0.434 111 D N 5.155 125.080 120.400 -0.792 0.000 2.772 111 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 111 D C 1.129 176.891 176.300 -0.896 0.000 1.143 111 D CA 1.661 55.082 54.000 -0.966 0.000 0.700 111 D CB -0.986 39.675 40.800 -0.231 0.000 1.076 111 D HN 1.162 nan 8.370 nan 0.000 0.430 112 G N -2.229 105.992 108.800 -0.965 0.000 2.179 112 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 112 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 112 G C 0.366 175.195 174.900 -0.118 0.000 0.977 112 G CA 0.339 45.254 45.100 -0.307 0.000 0.641 112 G HN 0.644 nan 8.290 nan 0.000 0.533 113 V N 1.320 121.135 119.914 -0.165 0.000 2.394 113 V HA 0.541 4.661 4.120 -0.000 0.000 0.282 113 V C 0.706 176.748 176.094 -0.087 0.000 1.031 113 V CA -0.543 61.705 62.300 -0.088 0.000 0.881 113 V CB 1.681 33.459 31.823 -0.074 0.000 0.982 113 V HN 0.497 nan 8.190 nan 0.000 0.451 114 Q N 4.142 123.908 119.800 -0.057 0.000 2.269 114 Q HA 0.009 4.349 4.340 -0.000 0.000 0.300 114 Q C 0.547 176.509 176.000 -0.063 0.000 1.070 114 Q CA 0.954 56.718 55.803 -0.066 0.000 0.957 114 Q CB 0.734 29.442 28.738 -0.050 0.000 1.131 114 Q HN 0.665 nan 8.270 nan 0.000 0.377 115 Q N 3.017 122.773 119.800 -0.074 0.000 2.422 115 Q HA 0.270 4.610 4.340 -0.000 0.000 0.255 115 Q C -0.407 175.585 176.000 -0.015 0.000 0.864 115 Q CA 0.568 56.345 55.803 -0.044 0.000 0.968 115 Q CB 0.781 29.482 28.738 -0.062 0.000 1.130 115 Q HN 0.666 nan 8.270 nan 0.000 0.556 116 K N -0.088 120.295 120.400 -0.029 0.000 2.598 116 K HA 0.267 4.587 4.320 -0.000 0.000 0.271 116 K C -1.495 175.085 176.600 -0.033 0.000 0.947 116 K CA -0.083 56.203 56.287 -0.002 0.000 0.854 116 K CB 1.620 34.160 32.500 0.066 0.000 1.401 116 K HN -0.184 nan 8.250 nan 0.000 0.415 117 T N 4.059 118.590 114.554 -0.038 0.000 2.743 117 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 117 T C -0.218 174.453 174.700 -0.047 0.000 0.945 117 T CA -0.419 61.636 62.100 -0.075 0.000 1.030 117 T CB 0.105 68.927 68.868 -0.076 0.000 0.912 117 T HN 0.296 nan 8.240 nan 0.000 0.483 118 L N 4.857 126.036 121.223 -0.074 0.000 2.264 118 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 118 L C -0.100 176.750 176.870 -0.034 0.000 1.044 118 L CA -0.609 54.218 54.840 -0.021 0.000 0.807 118 L CB 0.803 42.901 42.059 0.066 0.000 1.192 118 L HN 0.518 nan 8.230 nan 0.000 0.425 119 I N 4.469 125.024 120.570 -0.025 0.000 2.359 119 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 119 I C -0.119 175.982 176.117 -0.027 0.000 1.018 119 I CA -0.540 60.751 61.300 -0.016 0.000 1.173 119 I CB 0.817 38.806 38.000 -0.019 0.000 1.326 119 I HN 0.679 nan 8.210 nan 0.000 0.462 120 N N 6.050 124.746 118.700 -0.005 0.000 2.696 120 N HA -0.134 4.606 4.740 -0.000 0.000 0.256 120 N C -1.592 173.825 175.510 -0.154 0.000 1.031 120 N CA 0.284 53.301 53.050 -0.056 0.000 0.730 120 N CB -0.445 38.013 38.487 -0.047 0.000 0.894 120 N HN 0.525 nan 8.380 nan 0.000 0.544 121 P HA -0.021 nan 4.420 nan 0.000 0.225 121 P C 0.792 177.795 177.300 -0.494 0.000 1.156 121 P CA 0.971 63.730 63.100 -0.568 0.000 0.787 121 P CB 0.274 31.340 31.700 -1.056 0.000 0.802 122 I N -3.047 117.280 120.570 -0.405 0.000 3.042 122 I HA 0.602 4.772 4.170 -0.000 0.000 0.310 122 I C -0.891 175.051 176.117 -0.292 0.000 1.117 122 I CA -1.991 59.083 61.300 -0.376 0.000 1.003 122 I CB 2.299 39.969 38.000 -0.550 0.000 1.228 122 I HN -0.302 nan 8.210 nan 0.000 0.443 123 K N 2.962 123.203 120.400 -0.264 0.000 2.358 123 K HA 0.697 5.017 4.320 -0.000 0.000 0.260 123 K C -1.986 174.457 176.600 -0.261 0.000 0.956 123 K CA -0.476 55.684 56.287 -0.212 0.000 0.834 123 K CB 1.449 33.865 32.500 -0.140 0.000 1.102 123 K HN 0.600 nan 8.250 nan 0.000 0.431 124 I N 3.830 124.238 120.570 -0.270 0.000 2.466 124 I HA 0.173 4.342 4.170 -0.000 0.000 0.289 124 I C -0.639 175.370 176.117 -0.181 0.000 1.026 124 I CA -0.519 60.591 61.300 -0.316 0.000 1.078 124 I CB 2.000 39.675 38.000 -0.542 0.000 1.249 124 I HN 0.676 nan 8.210 nan 0.000 0.429 125 D N 3.947 124.275 120.400 -0.121 0.000 2.623 125 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 125 D C -0.226 176.069 176.300 -0.009 0.000 1.294 125 D CA -0.415 53.554 54.000 -0.051 0.000 0.824 125 D CB 0.145 40.923 40.800 -0.037 0.000 1.070 125 D HN 0.217 nan 8.370 nan 0.000 0.487 126 K N 0.914 121.320 120.400 0.012 0.000 2.259 126 K HA 0.340 4.660 4.320 -0.000 0.000 0.249 126 K C -1.912 174.767 176.600 0.132 0.000 0.942 126 K CA -1.993 54.339 56.287 0.075 0.000 0.816 126 K CB 2.616 35.179 32.500 0.104 0.000 1.155 126 K HN -0.191 nan 8.250 nan 0.000 0.428 127 P HA 0.019 nan 4.420 nan 0.000 0.227 127 P C -0.090 177.236 177.300 0.044 0.000 1.161 127 P CA 0.884 64.029 63.100 0.076 0.000 0.788 127 P CB 0.634 32.361 31.700 0.045 0.000 0.822 128 I N 0.394 120.984 120.570 0.034 0.000 2.499 128 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 128 I C -0.709 175.398 176.117 -0.016 0.000 1.048 128 I CA -1.248 59.997 61.300 -0.092 0.000 1.062 128 I CB 1.823 39.789 38.000 -0.057 0.000 1.238 128 I HN -0.206 nan 8.210 nan 0.000 0.426 129 F N 2.254 122.161 119.950 -0.073 0.000 2.626 129 F HA 0.758 5.285 4.527 0.000 0.000 0.311 129 F C 0.016 175.757 175.800 -0.098 0.000 1.088 129 F CA -1.036 56.901 58.000 -0.104 0.000 0.949 129 F CB 0.936 39.838 39.000 -0.163 0.000 1.322 129 F HN 0.409 nan 8.300 nan 0.000 0.461 130 T N -0.497 114.133 114.554 0.127 0.000 2.904 130 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 130 T C 0.806 175.579 174.700 0.121 0.000 1.018 130 T CA -0.399 61.732 62.100 0.051 0.000 1.075 130 T CB 1.144 70.012 68.868 -0.000 0.000 0.986 130 T HN 0.564 nan 8.240 nan 0.000 0.523 131 I N 1.136 121.730 120.570 0.040 0.000 2.361 131 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 131 I C 2.817 178.910 176.117 -0.040 0.000 1.133 131 I CA 1.198 62.487 61.300 -0.018 0.000 1.413 131 I CB -0.979 36.902 38.000 -0.199 0.000 1.073 131 I HN 0.860 nan 8.210 nan 0.000 0.424 132 Q N 0.638 120.370 119.800 -0.115 0.000 2.077 132 Q HA -0.308 4.032 4.340 -0.000 0.000 0.206 132 Q C 2.281 178.120 176.000 -0.267 0.000 0.989 132 Q CA 2.249 57.770 55.803 -0.470 0.000 0.853 132 Q CB -0.163 28.140 28.738 -0.726 0.000 0.907 132 Q HN 0.612 nan 8.270 nan 0.000 0.418 133 E N -0.726 119.336 120.200 -0.230 0.000 2.051 133 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 133 E C 1.769 178.133 176.600 -0.394 0.000 0.991 133 E CA 1.233 57.303 56.400 -0.549 0.000 0.799 133 E CB -0.279 28.888 29.700 -0.889 0.000 0.748 133 E HN 0.449 nan 8.360 nan 0.000 0.449 134 F N 1.642 121.350 119.950 -0.404 0.000 2.102 134 F HA -0.204 4.323 4.527 0.000 0.000 0.298 134 F C 2.082 177.695 175.800 -0.310 0.000 1.105 134 F CA 2.096 59.841 58.000 -0.426 0.000 1.239 134 F CB -0.266 38.532 39.000 -0.337 0.000 0.991 134 F HN 0.098 nan 8.300 nan 0.000 0.474 135 D N -0.344 120.056 120.400 -0.001 0.000 2.104 135 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 135 D C 2.153 178.406 176.300 -0.079 0.000 0.994 135 D CA 1.532 55.519 54.000 -0.022 0.000 0.830 135 D CB -0.597 40.257 40.800 0.089 0.000 0.959 135 D HN 0.304 nan 8.370 nan 0.000 0.452 136 F N 1.422 121.289 119.950 -0.139 0.000 2.095 136 F HA -0.101 4.425 4.527 -0.000 0.000 0.298 136 F C 2.114 177.831 175.800 -0.138 0.000 1.104 136 F CA 1.607 59.572 58.000 -0.057 0.000 1.232 136 F CB -0.225 38.802 39.000 0.045 0.000 0.987 136 F HN -0.117 nan 8.300 nan 0.000 0.475 137 K N -0.064 120.101 120.400 -0.392 0.000 2.097 137 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 137 K C 2.067 178.345 176.600 -0.538 0.000 1.049 137 K CA 1.346 57.311 56.287 -0.538 0.000 0.933 137 K CB -0.188 32.016 32.500 -0.494 0.000 0.717 137 K HN 0.281 nan 8.250 nan 0.000 0.442 138 I N 1.181 121.399 120.570 -0.586 0.000 2.286 138 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 138 I C 2.155 178.078 176.117 -0.324 0.000 1.104 138 I CA 1.366 62.360 61.300 -0.510 0.000 1.397 138 I CB -0.729 36.918 38.000 -0.587 0.000 1.072 138 I HN 0.179 nan 8.210 nan 0.000 0.417 139 R N 0.180 120.460 120.500 -0.367 0.000 2.092 139 R HA -0.209 4.131 4.340 -0.000 0.000 0.231 139 R C 2.199 178.295 176.300 -0.340 0.000 1.119 139 R CA 1.137 57.016 56.100 -0.369 0.000 0.970 139 R CB -0.326 29.699 30.300 -0.460 0.000 0.864 139 R HN 0.306 nan 8.270 nan 0.000 0.440 140 Q N 0.174 119.721 119.800 -0.423 0.000 2.061 140 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 140 Q C 1.801 177.665 176.000 -0.227 0.000 0.984 140 Q CA 1.705 57.285 55.803 -0.371 0.000 0.846 140 Q CB -0.374 28.015 28.738 -0.582 0.000 0.902 140 Q HN 0.391 nan 8.270 nan 0.000 0.421 141 Y N 0.001 120.113 120.300 -0.312 0.000 2.181 141 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 141 Y C 1.556 177.368 175.900 -0.148 0.000 1.146 141 Y CA 1.684 59.652 58.100 -0.219 0.000 1.164 141 Y CB -0.154 38.167 38.460 -0.231 0.000 0.982 141 Y HN 0.138 nan 8.280 nan 0.000 0.515 142 L N -0.715 120.370 121.223 -0.229 0.000 2.141 142 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 142 L C 2.432 179.149 176.870 -0.256 0.000 1.094 142 L CA 1.263 55.967 54.840 -0.228 0.000 0.763 142 L CB -0.454 41.472 42.059 -0.221 0.000 0.908 142 L HN 0.328 nan 8.230 nan 0.000 0.437 143 M N -0.986 118.446 119.600 -0.280 0.000 2.099 143 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 143 M C 2.303 178.502 176.300 -0.169 0.000 1.067 143 M CA 1.780 56.952 55.300 -0.212 0.000 1.124 143 M CB -0.223 32.299 32.600 -0.129 0.000 1.353 143 M HN 0.221 nan 8.290 nan 0.000 0.410 144 Q N -1.010 118.663 119.800 -0.210 0.000 2.123 144 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 144 Q C 1.849 177.678 176.000 -0.286 0.000 0.966 144 Q CA 1.665 57.346 55.803 -0.204 0.000 0.845 144 Q CB -0.030 28.598 28.738 -0.184 0.000 0.907 144 Q HN 0.502 nan 8.270 nan 0.000 0.439 145 T N -0.800 113.480 114.554 -0.456 0.000 2.983 145 T HA -0.011 4.339 4.350 -0.000 0.000 0.250 145 T C 0.730 175.017 174.700 -0.689 0.000 1.037 145 T CA 0.808 62.523 62.100 -0.641 0.000 1.142 145 T CB -0.003 68.249 68.868 -1.027 0.000 0.876 145 T HN 0.240 nan 8.240 nan 0.000 0.455 146 Y N 0.832 120.988 120.300 -0.241 0.000 2.481 146 Y HA 0.323 4.873 4.550 0.000 0.000 0.247 146 Y C 0.295 176.205 175.900 0.017 0.000 1.151 146 Y CA -0.803 57.248 58.100 -0.082 0.000 1.238 146 Y CB 0.377 38.763 38.460 -0.124 0.000 1.179 146 Y HN -0.112 nan 8.280 nan 0.000 0.524 147 K N 0.882 121.297 120.400 0.024 0.000 3.156 147 K HA -0.216 4.104 4.320 -0.000 0.000 0.266 147 K C 0.937 177.604 176.600 0.113 0.000 0.966 147 K CA 0.833 57.141 56.287 0.035 0.000 0.719 147 K CB -1.975 30.552 32.500 0.044 0.000 1.333 147 K HN 0.574 nan 8.250 nan 0.000 0.468 148 I N -3.426 117.148 120.570 0.006 0.000 2.700 148 I HA -0.191 3.979 4.170 -0.000 0.000 0.261 148 I C 1.010 177.200 176.117 0.123 0.000 1.219 148 I CA 1.424 62.756 61.300 0.054 0.000 1.463 148 I CB -0.786 37.036 38.000 -0.298 0.000 1.092 148 I HN 0.154 nan 8.210 nan 0.000 0.452 149 Y N 1.528 121.913 120.300 0.142 0.000 2.507 149 Y HA 0.355 4.905 4.550 -0.000 0.000 0.254 149 Y C -0.080 175.870 175.900 0.084 0.000 1.171 149 Y CA -1.808 56.367 58.100 0.125 0.000 1.238 149 Y CB -0.635 37.849 38.460 0.040 0.000 1.148 149 Y HN 0.183 nan 8.280 nan 0.000 0.525 150 D N 2.831 123.352 120.400 0.203 0.000 2.348 150 D HA 0.075 4.715 4.640 -0.000 0.000 0.253 150 D C -1.408 174.962 176.300 0.117 0.000 1.161 150 D CA -1.549 52.520 54.000 0.114 0.000 0.876 150 D CB 1.040 41.884 40.800 0.073 0.000 1.160 150 D HN 0.041 nan 8.370 nan 0.000 0.459 151 P HA -0.178 nan 4.420 nan 0.000 0.223 151 P C 0.313 177.642 177.300 0.049 0.000 1.144 151 P CA 0.947 64.093 63.100 0.075 0.000 0.783 151 P CB 0.432 32.167 31.700 0.058 0.000 0.771 152 N N -0.219 118.502 118.700 0.035 0.000 2.412 152 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 152 N C 0.743 176.242 175.510 -0.019 0.000 1.101 152 N CA 0.280 53.335 53.050 0.008 0.000 0.881 152 N CB -0.131 38.359 38.487 0.005 0.000 0.969 152 N HN 0.272 nan 8.380 nan 0.000 0.459 153 S N 1.342 117.039 115.700 -0.005 0.000 2.585 153 S HA 0.225 4.695 4.470 -0.000 0.000 0.273 153 S C -1.399 173.090 174.600 -0.184 0.000 1.339 153 S CA -0.907 57.241 58.200 -0.088 0.000 1.028 153 S CB 1.637 64.867 63.200 0.049 0.000 0.906 153 S HN 0.041 nan 8.310 nan 0.000 0.528 154 P HA 0.065 nan 4.420 nan 0.000 0.240 154 P C -0.517 176.611 177.300 -0.287 0.000 1.190 154 P CA 0.300 63.190 63.100 -0.350 0.000 0.781 154 P CB -0.134 31.342 31.700 -0.374 0.000 0.931 155 Y N 1.891 122.216 120.300 0.042 0.000 2.465 155 Y HA 0.058 4.608 4.550 -0.000 0.000 0.331 155 Y C 2.060 177.884 175.900 -0.127 0.000 1.102 155 Y CA -0.554 57.558 58.100 0.020 0.000 1.358 155 Y CB 0.182 38.709 38.460 0.112 0.000 1.213 155 Y HN -0.071 nan 8.280 nan 0.000 0.525 156 I N -1.152 119.399 120.570 -0.032 0.000 4.323 156 I HA 0.380 4.550 4.170 -0.000 0.000 0.328 156 I C -0.361 175.529 176.117 -0.379 0.000 1.310 156 I CA 0.155 61.324 61.300 -0.217 0.000 1.186 156 I CB 0.043 38.000 38.000 -0.071 0.000 1.130 156 I HN 0.396 nan 8.210 nan 0.000 0.411 157 K N 0.780 121.074 120.400 -0.177 0.000 2.482 157 K HA 0.780 5.100 4.320 -0.000 0.000 0.257 157 K C -0.712 176.085 176.600 0.329 0.000 0.969 157 K CA -0.593 55.696 56.287 0.003 0.000 0.842 157 K CB 2.672 35.213 32.500 0.068 0.000 1.359 157 K HN 0.199 nan 8.250 nan 0.000 0.441 158 G N 1.109 110.224 108.800 0.525 0.000 2.691 158 G HA2 0.348 4.308 3.960 -0.000 0.000 0.298 158 G HA3 0.348 4.308 3.960 -0.000 0.000 0.298 158 G C -1.855 173.303 174.900 0.429 0.000 1.471 158 G CA -0.515 44.916 45.100 0.551 0.000 0.912 158 G HN 0.207 nan 8.290 nan 0.000 0.553 159 Q N 0.238 120.277 119.800 0.398 0.000 2.359 159 Q HA 0.486 4.826 4.340 -0.000 0.000 0.274 159 Q C -1.527 174.691 176.000 0.365 0.000 1.074 159 Q CA -0.966 55.052 55.803 0.359 0.000 0.810 159 Q CB 3.041 31.988 28.738 0.350 0.000 1.342 159 Q HN 0.617 nan 8.270 nan 0.000 0.427 160 L N 1.490 122.923 121.223 0.351 0.000 2.280 160 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 160 L C -0.773 176.371 176.870 0.456 0.000 1.023 160 L CA 0.189 55.251 54.840 0.369 0.000 0.819 160 L CB 1.144 43.402 42.059 0.333 0.000 1.212 160 L HN 0.517 nan 8.230 nan 0.000 0.420 161 E N 4.991 125.444 120.200 0.422 0.000 2.187 161 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 161 E C -1.206 175.581 176.600 0.312 0.000 0.896 161 E CA -0.735 55.885 56.400 0.366 0.000 0.766 161 E CB 2.160 32.104 29.700 0.407 0.000 1.142 161 E HN 0.469 nan 8.360 nan 0.000 0.408 162 I N 2.323 123.038 120.570 0.242 0.000 2.377 162 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 162 I C -0.093 175.915 176.117 -0.181 0.000 0.987 162 I CA -0.321 61.033 61.300 0.090 0.000 1.185 162 I CB 1.689 39.785 38.000 0.160 0.000 1.341 162 I HN 0.464 nan 8.210 nan 0.000 0.455 163 A N 7.162 129.666 122.820 -0.527 0.000 2.260 163 A HA 0.802 5.122 4.320 -0.000 0.000 0.308 163 A C -0.513 176.700 177.584 -0.619 0.000 1.254 163 A CA -0.287 51.225 52.037 -0.875 0.000 0.874 163 A CB -0.013 18.246 19.000 -1.236 0.000 1.153 163 A HN 0.511 nan 8.150 nan 0.000 0.527 164 I N 1.821 122.136 120.570 -0.425 0.000 2.607 164 I HA 0.213 4.383 4.170 -0.000 0.000 0.305 164 I C 0.222 176.235 176.117 -0.172 0.000 0.995 164 I CA -0.736 60.429 61.300 -0.225 0.000 1.148 164 I CB 1.127 39.062 38.000 -0.108 0.000 1.323 164 I HN 0.551 nan 8.210 nan 0.000 0.461 165 N N 3.849 122.489 118.700 -0.100 0.000 2.131 165 N HA 0.191 4.931 4.740 -0.000 0.000 0.276 165 N C 0.502 175.992 175.510 -0.033 0.000 1.295 165 N CA 1.444 54.462 53.050 -0.053 0.000 0.818 165 N CB 0.035 38.508 38.487 -0.024 0.000 1.049 165 N HN 0.948 nan 8.380 nan 0.000 0.484 166 G N 0.975 109.769 108.800 -0.010 0.000 2.416 166 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.203 166 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.203 166 G C 0.297 175.233 174.900 0.059 0.000 1.227 166 G CA 0.066 45.177 45.100 0.018 0.000 1.041 166 G HN 0.756 nan 8.290 nan 0.000 0.546 167 N N -0.066 118.684 118.700 0.084 0.000 2.295 167 N HA 0.516 5.256 4.740 -0.000 0.000 0.221 167 N C 0.632 176.290 175.510 0.247 0.000 1.129 167 N CA 1.309 54.455 53.050 0.160 0.000 0.836 167 N CB 0.424 38.960 38.487 0.081 0.000 1.040 167 N HN 0.818 nan 8.380 nan 0.000 0.494 168 K N 1.202 121.686 120.400 0.140 0.000 2.312 168 K HA 0.348 4.668 4.320 -0.000 0.000 0.287 168 K C -1.548 175.059 176.600 0.011 0.000 1.062 168 K CA -0.170 56.173 56.287 0.093 0.000 0.934 168 K CB -0.138 32.359 32.500 -0.004 0.000 1.027 168 K HN 0.527 nan 8.250 nan 0.000 0.478 169 H N 1.772 120.826 119.070 -0.026 0.000 2.934 169 H HA 0.303 4.859 4.556 -0.000 0.000 0.340 169 H C -1.244 174.064 175.328 -0.033 0.000 1.008 169 H CA -0.624 55.410 56.048 -0.023 0.000 1.317 169 H CB 1.377 31.138 29.762 -0.002 0.000 1.670 169 H HN 0.676 nan 8.280 nan 0.000 0.516 170 E N 1.907 122.129 120.200 0.036 0.000 2.183 170 E HA 0.517 4.867 4.350 -0.000 0.000 0.271 170 E C -0.726 175.731 176.600 -0.237 0.000 0.919 170 E CA -0.669 55.662 56.400 -0.115 0.000 0.781 170 E CB 1.556 31.187 29.700 -0.116 0.000 1.140 170 E HN 0.440 nan 8.360 nan 0.000 0.402 171 S N 3.239 118.710 115.700 -0.382 0.000 2.549 171 S HA 0.653 5.123 4.470 -0.000 0.000 0.297 171 S C -1.403 172.809 174.600 -0.647 0.000 1.115 171 S CA -0.543 57.478 58.200 -0.298 0.000 1.059 171 S CB 0.368 63.532 63.200 -0.060 0.000 1.046 171 S HN 0.384 nan 8.310 nan 0.000 0.506 172 F N 2.938 122.980 119.950 0.154 0.000 2.539 172 F HA 0.399 4.926 4.527 0.000 0.000 0.318 172 F C 0.255 176.144 175.800 0.148 0.000 1.135 172 F CA -1.097 56.988 58.000 0.141 0.000 0.915 172 F CB 1.267 40.361 39.000 0.157 0.000 1.176 172 F HN 0.479 nan 8.300 nan 0.000 0.440 173 N N 3.054 121.917 118.700 0.271 0.000 2.468 173 N HA 0.122 4.862 4.740 -0.000 0.000 0.265 173 N C 0.431 176.081 175.510 0.234 0.000 1.199 173 N CA 0.323 53.515 53.050 0.236 0.000 0.928 173 N CB 0.811 39.411 38.487 0.189 0.000 1.059 173 N HN 0.767 nan 8.380 nan 0.000 0.467 174 L N 2.961 124.316 121.223 0.221 0.000 2.567 174 L HA 0.089 4.429 4.340 -0.000 0.000 0.225 174 L C -0.003 176.823 176.870 -0.072 0.000 1.119 174 L CA 0.376 55.255 54.840 0.065 0.000 0.871 174 L CB -0.031 42.006 42.059 -0.036 0.000 1.036 174 L HN 0.580 nan 8.230 nan 0.000 0.459 175 Y N -0.264 120.184 120.300 0.246 0.000 2.617 175 Y HA 0.113 4.663 4.550 -0.000 0.000 0.328 175 Y C 0.155 176.143 175.900 0.148 0.000 0.946 175 Y CA -1.544 56.689 58.100 0.222 0.000 1.241 175 Y CB 0.141 38.728 38.460 0.211 0.000 1.226 175 Y HN 0.104 nan 8.280 nan 0.000 0.582 176 D N 0.752 121.278 120.400 0.211 0.000 2.558 176 D HA 0.520 5.160 4.640 -0.000 0.000 0.221 176 D C -0.032 176.341 176.300 0.121 0.000 1.143 176 D CA 0.103 54.198 54.000 0.159 0.000 1.010 176 D CB 0.530 41.417 40.800 0.145 0.000 1.068 176 D HN 0.273 nan 8.370 nan 0.000 0.511 177 A N 1.417 124.304 122.820 0.111 0.000 2.566 177 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 177 A C -0.362 177.263 177.584 0.069 0.000 1.071 177 A CA -0.723 51.357 52.037 0.072 0.000 0.658 177 A CB 1.331 20.364 19.000 0.054 0.000 1.285 177 A HN 0.419 nan 8.150 nan 0.000 0.427 178 T N -2.041 112.540 114.554 0.046 0.000 2.910 178 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 178 T C 1.187 175.912 174.700 0.041 0.000 1.050 178 T CA 0.271 62.396 62.100 0.043 0.000 1.011 178 T CB 1.133 70.018 68.868 0.029 0.000 1.195 178 T HN 1.748 nan 8.240 nan 0.000 0.540 179 S N 0.182 115.906 115.700 0.040 0.000 2.493 179 S HA -0.098 4.372 4.470 -0.000 0.000 0.243 179 S C 1.564 176.184 174.600 0.033 0.000 0.991 179 S CA 1.024 59.249 58.200 0.042 0.000 0.957 179 S CB -0.866 62.356 63.200 0.037 0.000 0.756 179 S HN 1.093 nan 8.310 nan 0.000 0.521 180 S N -0.634 115.079 115.700 0.022 0.000 2.666 180 S HA 0.350 4.820 4.470 -0.000 0.000 0.239 180 S C 0.184 174.784 174.600 0.001 0.000 1.031 180 S CA -0.567 57.640 58.200 0.011 0.000 1.015 180 S CB 0.014 63.218 63.200 0.006 0.000 0.981 180 S HN 0.225 nan 8.310 nan 0.000 0.547 181 S N 3.857 119.559 115.700 0.003 0.000 2.546 181 S HA 0.328 4.798 4.470 -0.000 0.000 0.290 181 S C 0.733 175.312 174.600 -0.036 0.000 1.290 181 S CA 0.144 58.335 58.200 -0.015 0.000 1.069 181 S CB 0.535 63.730 63.200 -0.009 0.000 0.846 181 S HN 0.743 nan 8.310 nan 0.000 0.495 182 T N 0.615 115.136 114.554 -0.055 0.000 2.897 182 T HA 0.396 4.746 4.350 -0.000 0.000 0.278 182 T C 1.153 175.753 174.700 -0.166 0.000 0.981 182 T CA -0.945 61.106 62.100 -0.081 0.000 0.973 182 T CB 0.829 69.666 68.868 -0.052 0.000 1.092 182 T HN 0.542 nan 8.240 nan 0.000 0.543 183 R N -0.018 120.340 120.500 -0.237 0.000 2.120 183 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 183 R C 2.543 178.548 176.300 -0.492 0.000 1.123 183 R CA 1.668 57.441 56.100 -0.545 0.000 0.975 183 R CB -0.682 29.329 30.300 -0.483 0.000 0.866 183 R HN 0.710 nan 8.270 nan 0.000 0.446 184 S N 0.313 115.942 115.700 -0.117 0.000 2.355 184 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 184 S C 1.291 175.902 174.600 0.018 0.000 1.031 184 S CA 1.529 59.779 58.200 0.083 0.000 0.993 184 S CB -0.227 63.047 63.200 0.122 0.000 0.859 184 S HN 0.398 nan 8.310 nan 0.000 0.453 185 D N 1.183 121.551 120.400 -0.054 0.000 2.117 185 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 185 D C 1.902 178.162 176.300 -0.066 0.000 0.987 185 D CA 1.290 55.251 54.000 -0.066 0.000 0.829 185 D CB -0.324 40.445 40.800 -0.051 0.000 0.961 185 D HN 0.484 nan 8.370 nan 0.000 0.460 186 I N 0.148 120.671 120.570 -0.078 0.000 2.353 186 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 186 I C 1.793 178.013 176.117 0.171 0.000 1.119 186 I CA 0.582 61.883 61.300 0.002 0.000 1.417 186 I CB -0.074 37.894 38.000 -0.053 0.000 1.078 186 I HN -0.121 nan 8.210 nan 0.000 0.421 187 F N 1.028 120.979 119.950 0.002 0.000 2.710 187 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 187 F C 2.292 178.027 175.800 -0.109 0.000 1.137 187 F CA 0.319 58.392 58.000 0.122 0.000 1.444 187 F CB -0.961 38.323 39.000 0.474 0.000 1.111 187 F HN 0.000 nan 8.300 nan 0.000 0.580 188 K N 1.685 121.922 120.400 -0.272 0.000 2.152 188 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 188 K C 2.049 178.364 176.600 -0.475 0.000 1.048 188 K CA 1.601 57.370 56.287 -0.864 0.000 0.933 188 K CB -0.021 32.112 32.500 -0.611 0.000 0.721 188 K HN 0.318 nan 8.250 nan 0.000 0.447 189 K N -0.747 119.466 120.400 -0.311 0.000 2.218 189 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 189 K C 1.220 177.740 176.600 -0.135 0.000 1.046 189 K CA 1.578 57.732 56.287 -0.221 0.000 0.933 189 K CB -0.452 31.908 32.500 -0.234 0.000 0.728 189 K HN 0.142 nan 8.250 nan 0.000 0.454 190 Y N 1.915 122.228 120.300 0.022 0.000 2.639 190 Y HA 0.047 4.597 4.550 -0.000 0.000 0.297 190 Y C 1.522 177.454 175.900 0.054 0.000 1.151 190 Y CA 0.232 58.368 58.100 0.059 0.000 1.335 190 Y CB -0.195 38.323 38.460 0.097 0.000 0.994 190 Y HN 0.058 nan 8.280 nan 0.000 0.548 191 K N 0.303 120.760 120.400 0.095 0.000 2.442 191 K HA -0.153 4.167 4.320 -0.000 0.000 0.198 191 K C 1.106 177.770 176.600 0.108 0.000 1.044 191 K CA 1.284 57.623 56.287 0.088 0.000 0.948 191 K CB -0.173 32.304 32.500 -0.039 0.000 0.762 191 K HN 0.473 nan 8.250 nan 0.000 0.472 192 D N -0.102 120.374 120.400 0.126 0.000 2.347 192 D HA -0.182 4.458 4.640 -0.000 0.000 0.215 192 D C 0.361 176.749 176.300 0.148 0.000 0.976 192 D CA 0.233 54.328 54.000 0.158 0.000 0.884 192 D CB -0.560 40.350 40.800 0.182 0.000 0.915 192 D HN 0.111 nan 8.370 nan 0.000 0.526 193 N N 0.369 119.147 118.700 0.131 0.000 2.708 193 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 193 N C -0.925 174.650 175.510 0.110 0.000 1.097 193 N CA 0.289 53.394 53.050 0.091 0.000 0.710 193 N CB -0.660 37.856 38.487 0.049 0.000 1.032 193 N HN 0.386 nan 8.380 nan 0.000 0.551 194 K N 0.908 121.392 120.400 0.140 0.000 2.511 194 K HA 0.009 4.329 4.320 -0.000 0.000 0.280 194 K C 0.007 176.646 176.600 0.065 0.000 1.008 194 K CA 0.773 57.139 56.287 0.132 0.000 1.050 194 K CB 0.521 33.130 32.500 0.181 0.000 0.889 194 K HN 0.096 nan 8.250 nan 0.000 0.484 195 T N 3.130 117.700 114.554 0.026 0.000 2.907 195 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 195 T C -0.195 174.401 174.700 -0.173 0.000 1.043 195 T CA -0.705 61.350 62.100 -0.075 0.000 1.003 195 T CB 1.213 70.056 68.868 -0.041 0.000 1.084 195 T HN 0.340 nan 8.240 nan 0.000 0.483 196 I N 2.578 122.886 120.570 -0.437 0.000 2.465 196 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 196 I C -0.303 175.405 176.117 -0.682 0.000 1.014 196 I CA -0.974 60.007 61.300 -0.532 0.000 1.093 196 I CB 1.884 39.505 38.000 -0.632 0.000 1.267 196 I HN 0.451 nan 8.210 nan 0.000 0.431 197 N N 6.063 124.558 118.700 -0.342 0.000 2.434 197 N HA 0.193 4.933 4.740 -0.000 0.000 0.272 197 N C 0.734 176.162 175.510 -0.137 0.000 1.040 197 N CA -0.367 52.547 53.050 -0.226 0.000 0.956 197 N CB 1.398 39.823 38.487 -0.103 0.000 1.108 197 N HN 0.590 nan 8.380 nan 0.000 0.481 198 M N 3.282 122.843 119.600 -0.064 0.000 2.260 198 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 198 M C 1.681 178.059 176.300 0.129 0.000 1.066 198 M CA 1.442 56.810 55.300 0.114 0.000 1.082 198 M CB -0.660 32.030 32.600 0.151 0.000 1.388 198 M HN 0.678 nan 8.290 nan 0.000 0.419 199 K N -0.982 119.454 120.400 0.060 0.000 2.280 199 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 199 K C 0.668 177.298 176.600 0.050 0.000 1.047 199 K CA 1.489 57.808 56.287 0.053 0.000 0.942 199 K CB -0.144 32.371 32.500 0.025 0.000 0.739 199 K HN 0.282 nan 8.250 nan 0.000 0.457 200 D N -0.058 120.371 120.400 0.049 0.000 2.389 200 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 200 D C -0.373 175.958 176.300 0.051 0.000 1.055 200 D CA -0.072 53.945 54.000 0.029 0.000 0.856 200 D CB 0.063 40.861 40.800 -0.002 0.000 0.957 200 D HN 0.124 nan 8.370 nan 0.000 0.509 201 F N 1.808 121.737 119.950 -0.034 0.000 2.472 201 F HA 0.103 4.630 4.527 -0.000 0.000 0.364 201 F C 1.487 177.296 175.800 0.015 0.000 1.090 201 F CA -0.071 57.920 58.000 -0.014 0.000 1.188 201 F CB 1.353 40.394 39.000 0.067 0.000 1.105 201 F HN -0.291 nan 8.300 nan 0.000 0.536 202 S N 4.718 120.024 115.700 -0.656 0.000 2.433 202 S HA 0.146 4.616 4.470 -0.000 0.000 0.216 202 S C 0.041 174.323 174.600 -0.530 0.000 1.031 202 S CA 0.748 58.706 58.200 -0.402 0.000 0.931 202 S CB -0.210 62.856 63.200 -0.223 0.000 0.875 202 S HN 0.866 nan 8.310 nan 0.000 0.553 203 H N -1.244 117.262 119.070 -0.939 0.000 2.863 203 H HA 0.428 4.984 4.556 -0.000 0.000 0.274 203 H C -1.348 173.751 175.328 -0.382 0.000 1.457 203 H CA -0.745 54.935 56.048 -0.612 0.000 1.151 203 H CB 0.133 29.697 29.762 -0.330 0.000 1.844 203 H HN 0.412 nan 8.280 nan 0.000 0.562 204 F N -0.157 119.787 119.950 -0.010 0.000 2.620 204 F HA 0.743 5.269 4.527 -0.000 0.000 0.320 204 F C -1.584 174.282 175.800 0.110 0.000 1.069 204 F CA -0.925 57.115 58.000 0.068 0.000 0.953 204 F CB 2.080 41.320 39.000 0.401 0.000 1.322 204 F HN 0.369 nan 8.300 nan 0.000 0.479 205 D N 2.285 122.844 120.400 0.264 0.000 2.896 205 D HA 0.444 5.084 4.640 -0.000 0.000 0.241 205 D C -1.021 175.273 176.300 -0.009 0.000 1.188 205 D CA -0.026 53.946 54.000 -0.047 0.000 0.879 205 D CB 3.009 43.681 40.800 -0.213 0.000 1.553 205 D HN 0.541 nan 8.370 nan 0.000 0.515 206 I N 2.336 122.841 120.570 -0.109 0.000 2.339 206 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 206 I C -0.903 175.044 176.117 -0.284 0.000 0.994 206 I CA -0.714 60.550 61.300 -0.059 0.000 1.191 206 I CB 0.820 38.839 38.000 0.032 0.000 1.343 206 I HN 0.176 nan 8.210 nan 0.000 0.458 207 Y N 6.871 127.222 120.300 0.085 0.000 2.402 207 Y HA 0.510 5.060 4.550 0.000 0.000 0.332 207 Y C -0.183 175.733 175.900 0.027 0.000 0.960 207 Y CA -0.531 57.590 58.100 0.036 0.000 1.228 207 Y CB 0.929 39.539 38.460 0.249 0.000 1.120 207 Y HN 0.318 nan 8.280 nan 0.000 0.491 208 L N 2.885 124.052 121.223 -0.094 0.000 2.331 208 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 208 L C -1.056 175.711 176.870 -0.172 0.000 1.022 208 L CA -0.746 54.041 54.840 -0.088 0.000 0.812 208 L CB 1.544 43.318 42.059 -0.476 0.000 1.257 208 L HN 0.560 nan 8.230 nan 0.000 0.435 209 W N -0.157 121.233 121.300 0.150 0.000 2.915 209 W HA 0.419 5.079 4.660 0.000 0.000 0.337 209 W C 0.681 177.304 176.519 0.172 0.000 1.102 209 W CA -0.547 56.885 57.345 0.145 0.000 1.224 209 W CB 1.925 31.434 29.460 0.083 0.000 1.416 209 W HN 0.537 nan 8.180 nan 0.000 0.503 210 T N -2.180 112.576 114.554 0.337 0.000 3.023 210 T HA 0.256 4.606 4.350 -0.000 0.000 0.253 210 T C 0.185 174.974 174.700 0.148 0.000 1.038 210 T CA 0.008 62.218 62.100 0.183 0.000 0.962 210 T CB 0.113 69.030 68.868 0.082 0.000 1.018 210 T HN 0.411 nan 8.240 nan 0.000 0.521 211 K N 0.000 120.535 120.400 0.225 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.379 56.287 0.153 0.000 0.838 211 K CB 0.000 32.583 32.500 0.139 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543