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 3mel_1_C DATA FIRST_RESID 2 DATA SEQUENCE SRVLLVAGGN PSDWPTIEPA TYDYFVGIDR GCLHLLEADL PLQLAVGDFD DATA SEQUENCE SLSREEYHFV QETTETLIQA PAEKDDTDTQ LALQEALQRF PQAEXTIIGA DATA SEQUENCE TGGRIDHLLA NLWLPFEPRF QGVLRQIRLC DRQNSIQYYA PGSYIVPKEP DATA SEQUENCE DKEYLAYCCL TPVENLTLRR SKYLLTNQDV PYPTSYASNE FIEEAAAFSF DATA SEQUENCE DAGXIAVIQS KDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.270 63.200 0.117 0.000 0.593 3 R N 1.663 122.125 120.500 -0.062 0.000 2.507 3 R HA 0.584 4.928 4.340 0.008 0.000 0.298 3 R C -1.291 174.925 176.300 -0.140 0.000 1.087 3 R CA -0.633 55.414 56.100 -0.087 0.000 0.917 3 R CB 2.030 32.255 30.300 -0.124 0.000 1.173 3 R HN 0.483 nan 8.270 nan 0.000 0.472 4 V N 4.732 124.517 119.914 -0.214 0.000 2.370 4 V HA 0.283 4.408 4.120 0.008 0.000 0.279 4 V C -0.358 175.576 176.094 -0.267 0.000 1.029 4 V CA -0.798 61.317 62.300 -0.309 0.000 0.870 4 V CB 1.459 33.074 31.823 -0.347 0.000 0.984 4 V HN 0.476 nan 8.190 nan 0.000 0.451 5 L N 7.024 127.956 121.223 -0.485 0.000 2.275 5 L HA 0.621 4.966 4.340 0.008 0.000 0.288 5 L C -0.758 175.871 176.870 -0.401 0.000 1.046 5 L CA 0.107 54.586 54.840 -0.601 0.000 0.805 5 L CB 1.094 42.430 42.059 -1.204 0.000 1.193 5 L HN 0.470 nan 8.230 nan 0.000 0.426 6 L N 6.050 127.099 121.223 -0.290 0.000 2.307 6 L HA 0.618 4.963 4.340 0.008 0.000 0.284 6 L C -0.563 176.192 176.870 -0.191 0.000 1.023 6 L CA -0.291 54.432 54.840 -0.194 0.000 0.810 6 L CB 1.919 43.898 42.059 -0.134 0.000 1.231 6 L HN 0.347 nan 8.230 nan 0.000 0.423 7 V N 2.441 122.281 119.914 -0.123 0.000 2.448 7 V HA 0.860 4.984 4.120 0.008 0.000 0.295 7 V C 0.293 176.409 176.094 0.037 0.000 1.025 7 V CA -0.632 61.641 62.300 -0.045 0.000 0.859 7 V CB 1.263 33.102 31.823 0.026 0.000 0.988 7 V HN 0.904 nan 8.190 nan 0.000 0.431 8 A N 3.424 126.294 122.820 0.085 0.000 2.326 8 A HA 0.790 5.115 4.320 0.008 0.000 0.303 8 A C 1.535 179.218 177.584 0.166 0.000 1.164 8 A CA 0.166 52.247 52.037 0.073 0.000 0.929 8 A CB 0.422 19.441 19.000 0.032 0.000 1.363 8 A HN 0.999 nan 8.150 nan 0.000 0.498 9 G N -0.412 108.435 108.800 0.079 0.000 2.443 9 G HA2 0.269 4.233 3.960 0.008 0.000 0.219 9 G HA3 0.269 4.233 3.960 0.008 0.000 0.219 9 G C 0.966 176.022 174.900 0.259 0.000 1.131 9 G CA 0.844 46.006 45.100 0.102 0.000 0.775 9 G HN 1.274 nan 8.290 nan 0.000 0.547 10 G N 0.119 109.016 108.800 0.161 0.000 2.818 10 G HA2 0.041 4.006 3.960 0.008 0.000 0.235 10 G HA3 0.041 4.006 3.960 0.008 0.000 0.235 10 G C 0.114 175.026 174.900 0.020 0.000 1.244 10 G CA -0.272 44.886 45.100 0.098 0.000 0.853 10 G HN 0.333 nan 8.290 nan 0.000 0.596 11 N N 1.043 119.689 118.700 -0.090 0.000 2.438 11 N HA 0.140 4.885 4.740 0.008 0.000 0.267 11 N C -1.267 173.961 175.510 -0.470 0.000 1.222 11 N CA -1.833 51.055 53.050 -0.269 0.000 0.930 11 N CB 1.249 39.630 38.487 -0.176 0.000 1.083 11 N HN 0.013 nan 8.380 nan 0.000 0.476 12 P HA -0.088 nan 4.420 nan 0.000 0.228 12 P C 0.757 177.501 177.300 -0.927 0.000 1.151 12 P CA 0.939 62.949 63.100 -1.817 0.000 0.770 12 P CB 0.089 30.590 31.700 -1.998 0.000 0.786 13 S N -1.962 113.451 115.700 -0.477 0.000 2.522 13 S HA -0.050 4.425 4.470 0.008 0.000 0.227 13 S C 1.034 175.584 174.600 -0.083 0.000 0.986 13 S CA 0.652 58.722 58.200 -0.216 0.000 0.929 13 S CB -0.705 62.397 63.200 -0.164 0.000 0.769 13 S HN 0.056 nan 8.310 nan 0.000 0.529 14 D N 0.881 121.238 120.400 -0.073 0.000 2.706 14 D HA 0.224 4.869 4.640 0.008 0.000 0.236 14 D C -0.942 175.502 176.300 0.241 0.000 1.231 14 D CA -0.107 53.928 54.000 0.058 0.000 0.828 14 D CB -0.145 40.679 40.800 0.040 0.000 1.015 14 D HN 0.401 nan 8.370 nan 0.000 0.484 15 W N 1.485 122.768 121.300 -0.029 0.000 2.516 15 W HA 0.369 5.033 4.660 0.007 0.000 0.343 15 W C -2.104 174.413 176.519 -0.002 0.000 1.094 15 W CA -2.693 54.641 57.345 -0.019 0.000 1.250 15 W CB 0.478 29.923 29.460 -0.025 0.000 1.308 15 W HN -0.141 nan 8.180 nan 0.000 0.588 16 P HA 0.166 nan 4.420 nan 0.000 0.281 16 P C -0.350 177.015 177.300 0.109 0.000 1.249 16 P CA -0.356 62.804 63.100 0.100 0.000 0.810 16 P CB 0.553 32.277 31.700 0.041 0.000 1.008 17 T N 2.629 117.240 114.554 0.095 0.000 2.765 17 T HA 0.009 4.363 4.350 0.008 0.000 0.275 17 T C 0.518 175.273 174.700 0.092 0.000 1.007 17 T CA 0.801 62.956 62.100 0.091 0.000 1.175 17 T CB -0.751 68.157 68.868 0.067 0.000 0.993 17 T HN 0.336 nan 8.240 nan 0.000 0.510 18 I N 2.366 123.004 120.570 0.113 0.000 2.433 18 I HA 0.476 4.651 4.170 0.008 0.000 0.292 18 I C -0.498 175.724 176.117 0.175 0.000 1.001 18 I CA -1.006 60.386 61.300 0.153 0.000 1.119 18 I CB 1.649 39.705 38.000 0.093 0.000 1.289 18 I HN 0.369 nan 8.210 nan 0.000 0.438 19 E N 9.590 129.899 120.200 0.182 0.000 2.079 19 E HA 0.292 4.647 4.350 0.008 0.000 0.252 19 E C -1.781 174.916 176.600 0.162 0.000 0.992 19 E CA -1.925 54.539 56.400 0.105 0.000 0.829 19 E CB 0.789 30.488 29.700 -0.002 0.000 1.158 19 E HN 0.469 nan 8.360 nan 0.000 0.435 20 P HA -0.302 nan 4.420 nan 0.000 0.217 20 P C 0.854 178.360 177.300 0.344 0.000 1.151 20 P CA 1.225 64.561 63.100 0.393 0.000 0.849 20 P CB 0.339 32.173 31.700 0.222 0.000 0.787 21 A N -0.233 122.681 122.820 0.155 0.000 2.168 21 A HA -0.060 4.265 4.320 0.008 0.000 0.215 21 A C 1.995 179.586 177.584 0.011 0.000 1.152 21 A CA 1.759 53.855 52.037 0.097 0.000 0.716 21 A CB -1.560 17.472 19.000 0.053 0.000 0.794 21 A HN 0.402 nan 8.150 nan 0.000 0.465 22 T N -3.512 110.971 114.554 -0.119 0.000 3.169 22 T HA 0.306 4.661 4.350 0.008 0.000 0.250 22 T C -0.039 174.300 174.700 -0.601 0.000 1.111 22 T CA -0.189 61.701 62.100 -0.350 0.000 1.010 22 T CB -0.593 68.008 68.868 -0.446 0.000 0.984 22 T HN 0.305 nan 8.240 nan 0.000 0.537 23 Y N 0.158 120.407 120.300 -0.084 0.000 2.485 23 Y HA 0.565 5.120 4.550 0.008 0.000 0.345 23 Y C 0.499 176.311 175.900 -0.146 0.000 0.998 23 Y CA -1.590 56.348 58.100 -0.269 0.000 1.059 23 Y CB 1.642 39.674 38.460 -0.714 0.000 1.234 23 Y HN -0.042 nan 8.280 nan 0.000 0.461 24 D N 0.532 120.921 120.400 -0.018 0.000 2.398 24 D HA 0.044 4.688 4.640 0.008 0.000 0.210 24 D C -1.131 175.275 176.300 0.177 0.000 1.094 24 D CA 0.713 54.772 54.000 0.098 0.000 0.839 24 D CB 0.590 41.458 40.800 0.113 0.000 0.963 24 D HN 0.409 nan 8.370 nan 0.000 0.506 25 Y N -0.099 120.063 120.300 -0.229 0.000 2.474 25 Y HA 0.307 4.861 4.550 0.007 0.000 0.326 25 Y C -2.021 173.671 175.900 -0.346 0.000 1.160 25 Y CA -1.247 56.746 58.100 -0.178 0.000 1.056 25 Y CB 0.762 38.939 38.460 -0.471 0.000 1.330 25 Y HN -0.323 nan 8.280 nan 0.000 0.447 26 F N 5.437 125.136 119.950 -0.418 0.000 2.460 26 F HA 0.641 5.172 4.527 0.007 0.000 0.341 26 F C -0.552 174.985 175.800 -0.437 0.000 1.130 26 F CA -1.062 56.722 58.000 -0.361 0.000 0.962 26 F CB 1.517 40.365 39.000 -0.252 0.000 1.171 26 F HN 0.154 nan 8.300 nan 0.000 0.436 27 V N 2.580 122.361 119.914 -0.221 0.000 2.472 27 V HA 0.738 4.862 4.120 0.008 0.000 0.290 27 V C 0.305 176.348 176.094 -0.086 0.000 1.037 27 V CA -0.717 61.484 62.300 -0.166 0.000 0.908 27 V CB 1.639 33.393 31.823 -0.116 0.000 0.985 27 V HN 0.854 nan 8.190 nan 0.000 0.454 28 G N 4.290 113.059 108.800 -0.052 0.000 2.478 28 G HA2 0.711 4.675 3.960 0.008 0.000 0.317 28 G HA3 0.711 4.675 3.960 0.008 0.000 0.317 28 G C -0.887 173.991 174.900 -0.037 0.000 1.259 28 G CA -0.559 44.529 45.100 -0.021 0.000 0.933 28 G HN 0.634 nan 8.290 nan 0.000 0.478 29 I N 2.851 123.385 120.570 -0.059 0.000 2.312 29 I HA 0.251 4.426 4.170 0.008 0.000 0.290 29 I C 0.369 176.379 176.117 -0.177 0.000 1.008 29 I CA -0.567 60.659 61.300 -0.123 0.000 1.226 29 I CB 1.367 39.314 38.000 -0.088 0.000 1.371 29 I HN 0.475 nan 8.210 nan 0.000 0.468 30 D N 3.179 123.357 120.400 -0.370 0.000 3.910 30 D HA -0.341 4.304 4.640 0.008 0.000 0.153 30 D C 1.573 177.794 176.300 -0.131 0.000 0.802 30 D CA 1.865 55.639 54.000 -0.376 0.000 1.009 30 D CB -0.230 40.401 40.800 -0.281 0.000 0.453 30 D HN 0.621 nan 8.370 nan 0.000 0.422 31 R N 0.552 120.969 120.500 -0.138 0.000 2.200 31 R HA -0.045 4.300 4.340 0.008 0.000 0.234 31 R C 2.315 178.378 176.300 -0.395 0.000 1.127 31 R CA 1.921 57.884 56.100 -0.228 0.000 0.989 31 R CB -0.758 29.393 30.300 -0.248 0.000 0.869 31 R HN 0.439 nan 8.270 nan 0.000 0.459 32 G N -0.023 108.662 108.800 -0.192 0.000 2.475 32 G HA2 -0.320 3.645 3.960 0.008 0.000 0.220 32 G HA3 -0.320 3.645 3.960 0.008 0.000 0.220 32 G C 1.475 176.382 174.900 0.013 0.000 1.125 32 G CA 1.107 46.194 45.100 -0.022 0.000 0.755 32 G HN 0.437 nan 8.290 nan 0.000 0.565 33 C N 0.318 119.610 119.300 -0.015 0.000 2.413 33 C HA -0.013 4.451 4.460 0.008 0.000 0.276 33 C C 2.861 177.853 174.990 0.003 0.000 1.236 33 C CA 0.667 59.692 59.018 0.012 0.000 1.735 33 C CB -1.231 26.549 27.740 0.065 0.000 2.031 33 C HN 0.436 nan 8.230 nan 0.000 0.474 34 L N -0.293 120.919 121.223 -0.019 0.000 2.083 34 L HA -0.177 4.167 4.340 0.008 0.000 0.209 34 L C 2.537 179.484 176.870 0.130 0.000 1.083 34 L CA 1.729 56.596 54.840 0.045 0.000 0.752 34 L CB -0.893 41.185 42.059 0.031 0.000 0.899 34 L HN 0.563 nan 8.230 nan 0.000 0.433 35 H N -0.599 118.540 119.070 0.114 0.000 2.421 35 H HA -0.135 4.426 4.556 0.008 0.000 0.298 35 H C 2.337 177.799 175.328 0.225 0.000 1.087 35 H CA 0.699 56.820 56.048 0.121 0.000 1.330 35 H CB 0.159 30.015 29.762 0.156 0.000 1.388 35 H HN 0.242 nan 8.280 nan 0.000 0.526 36 L N 0.302 121.721 121.223 0.326 0.000 1.948 36 L HA -0.209 4.135 4.340 0.008 0.000 0.212 36 L C 2.359 179.292 176.870 0.105 0.000 1.074 36 L CA 1.086 56.047 54.840 0.201 0.000 0.753 36 L CB -0.498 41.604 42.059 0.072 0.000 0.888 36 L HN 0.252 nan 8.230 nan 0.000 0.432 37 L N -0.324 120.929 121.223 0.050 0.000 2.021 37 L HA -0.302 4.043 4.340 0.008 0.000 0.215 37 L C 2.620 179.568 176.870 0.129 0.000 1.074 37 L CA 1.772 56.640 54.840 0.047 0.000 0.760 37 L CB -0.769 41.285 42.059 -0.008 0.000 0.889 37 L HN 0.423 nan 8.230 nan 0.000 0.433 38 E N 0.428 120.729 120.200 0.168 0.000 2.219 38 E HA -0.230 4.125 4.350 0.008 0.000 0.198 38 E C 1.455 178.114 176.600 0.098 0.000 0.998 38 E CA 1.207 57.693 56.400 0.143 0.000 0.818 38 E CB 0.070 29.861 29.700 0.152 0.000 0.741 38 E HN 0.499 nan 8.360 nan 0.000 0.477 39 A N 0.509 123.401 122.820 0.120 0.000 2.574 39 A HA 0.197 4.521 4.320 0.008 0.000 0.283 39 A C -0.210 177.423 177.584 0.083 0.000 1.270 39 A CA 0.285 52.391 52.037 0.116 0.000 0.945 39 A CB 0.146 19.278 19.000 0.220 0.000 1.127 39 A HN 0.331 nan 8.150 nan 0.000 0.522 40 D N -1.032 119.397 120.400 0.048 0.000 2.870 40 D HA -0.140 4.505 4.640 0.008 0.000 0.228 40 D C -0.308 175.954 176.300 -0.062 0.000 1.147 40 D CA 0.956 54.959 54.000 0.004 0.000 0.757 40 D CB -1.325 39.484 40.800 0.014 0.000 1.091 40 D HN 0.518 nan 8.370 nan 0.000 0.429 41 L N -0.523 120.638 121.223 -0.104 0.000 2.334 41 L HA 0.598 4.943 4.340 0.008 0.000 0.272 41 L C -1.856 174.779 176.870 -0.393 0.000 1.020 41 L CA -2.120 52.533 54.840 -0.313 0.000 0.812 41 L CB 1.199 43.088 42.059 -0.284 0.000 1.264 41 L HN -0.257 nan 8.230 nan 0.000 0.439 42 P HA 0.086 nan 4.420 nan 0.000 0.269 42 P C -1.085 176.034 177.300 -0.301 0.000 1.209 42 P CA -0.214 62.618 63.100 -0.446 0.000 0.776 42 P CB 0.593 32.004 31.700 -0.481 0.000 0.876 43 L N 2.989 124.102 121.223 -0.184 0.000 2.319 43 L HA 0.280 4.624 4.340 0.008 0.000 0.281 43 L C 0.550 177.340 176.870 -0.133 0.000 1.005 43 L CA 0.506 55.264 54.840 -0.138 0.000 0.828 43 L CB 1.069 43.040 42.059 -0.147 0.000 1.227 43 L HN 0.332 nan 8.230 nan 0.000 0.415 44 Q N 3.879 123.577 119.800 -0.170 0.000 2.471 44 Q HA 0.291 4.635 4.340 0.008 0.000 0.241 44 Q C -0.618 175.285 176.000 -0.160 0.000 0.886 44 Q CA -0.068 55.627 55.803 -0.181 0.000 0.953 44 Q CB 1.121 29.676 28.738 -0.304 0.000 1.108 44 Q HN 0.539 nan 8.270 nan 0.000 0.575 45 L N 0.618 121.703 121.223 -0.231 0.000 2.381 45 L HA 0.697 5.042 4.340 0.008 0.000 0.274 45 L C -1.686 175.171 176.870 -0.021 0.000 0.988 45 L CA -0.641 54.159 54.840 -0.067 0.000 0.824 45 L CB 1.758 43.812 42.059 -0.009 0.000 1.263 45 L HN -0.012 nan 8.230 nan 0.000 0.410 46 A N 5.267 128.122 122.820 0.058 0.000 2.303 46 A HA 0.828 5.152 4.320 0.008 0.000 0.320 46 A C -1.272 176.487 177.584 0.293 0.000 1.192 46 A CA -0.483 51.654 52.037 0.167 0.000 0.821 46 A CB 1.158 20.279 19.000 0.200 0.000 1.188 46 A HN 0.565 nan 8.150 nan 0.000 0.492 47 V N 1.434 121.447 119.914 0.165 0.000 2.789 47 V HA 0.968 5.092 4.120 0.008 0.000 0.311 47 V C 0.572 176.478 176.094 -0.314 0.000 1.073 47 V CA 0.272 62.616 62.300 0.074 0.000 0.921 47 V CB 1.258 33.105 31.823 0.041 0.000 1.009 47 V HN 1.907 nan 8.190 nan 0.000 0.426 48 G N 3.346 111.984 108.800 -0.270 0.000 2.350 48 G HA2 0.222 4.187 3.960 0.008 0.000 0.276 48 G HA3 0.222 4.187 3.960 0.008 0.000 0.276 48 G C -0.543 174.268 174.900 -0.148 0.000 1.313 48 G CA 0.245 45.090 45.100 -0.424 0.000 0.903 48 G HN 0.728 nan 8.290 nan 0.000 0.490 49 D N -1.653 118.664 120.400 -0.140 0.000 2.338 49 D HA 0.258 4.903 4.640 0.008 0.000 0.208 49 D C 1.346 177.782 176.300 0.226 0.000 0.997 49 D CA 0.720 54.772 54.000 0.085 0.000 0.880 49 D CB -0.157 40.656 40.800 0.021 0.000 0.980 49 D HN 0.693 nan 8.370 nan 0.000 0.509 50 F N 0.579 120.514 119.950 -0.026 0.000 2.914 50 F HA -0.237 4.294 4.527 0.006 0.000 0.304 50 F C 0.559 176.294 175.800 -0.108 0.000 0.712 50 F CA 0.689 58.661 58.000 -0.045 0.000 1.211 50 F CB -1.991 36.992 39.000 -0.028 0.000 1.515 50 F HN 0.145 nan 8.300 nan 0.000 0.350 51 D N 0.282 120.700 120.400 0.030 0.000 2.355 51 D HA 0.014 4.659 4.640 0.008 0.000 0.253 51 D C 1.108 177.407 176.300 -0.002 0.000 1.187 51 D CA 0.971 54.966 54.000 -0.008 0.000 0.900 51 D CB -0.521 40.270 40.800 -0.015 0.000 0.915 51 D HN 0.389 nan 8.370 nan 0.000 0.516 52 S N -1.296 114.410 115.700 0.011 0.000 2.603 52 S HA 0.278 4.752 4.470 0.008 0.000 0.232 52 S C 0.333 174.953 174.600 0.034 0.000 1.016 52 S CA -0.673 57.531 58.200 0.006 0.000 0.976 52 S CB 0.191 63.379 63.200 -0.020 0.000 0.921 52 S HN 0.048 nan 8.310 nan 0.000 0.516 53 L N 2.676 123.940 121.223 0.069 0.000 2.331 53 L HA 0.603 4.947 4.340 0.008 0.000 0.275 53 L C 0.477 177.396 176.870 0.082 0.000 1.022 53 L CA -0.373 54.531 54.840 0.106 0.000 0.812 53 L CB 1.804 43.993 42.059 0.216 0.000 1.257 53 L HN 0.270 nan 8.230 nan 0.000 0.435 54 S N 1.323 117.077 115.700 0.090 0.000 2.601 54 S HA 0.321 4.795 4.470 0.008 0.000 0.271 54 S C 1.149 175.820 174.600 0.117 0.000 1.305 54 S CA -0.566 57.681 58.200 0.078 0.000 1.022 54 S CB 1.201 64.440 63.200 0.065 0.000 0.940 54 S HN 0.520 nan 8.310 nan 0.000 0.525 55 R N 1.615 122.174 120.500 0.098 0.000 2.091 55 R HA -0.058 4.287 4.340 0.008 0.000 0.238 55 R C 2.233 178.641 176.300 0.181 0.000 1.136 55 R CA 1.939 58.123 56.100 0.141 0.000 0.959 55 R CB -1.479 28.877 30.300 0.094 0.000 0.856 55 R HN 0.986 nan 8.270 nan 0.000 0.437 56 E N 0.852 121.128 120.200 0.127 0.000 2.147 56 E HA -0.239 4.115 4.350 0.008 0.000 0.199 56 E C 1.441 178.189 176.600 0.245 0.000 1.005 56 E CA 1.686 58.175 56.400 0.149 0.000 0.810 56 E CB 0.071 29.814 29.700 0.071 0.000 0.736 56 E HN 0.471 nan 8.360 nan 0.000 0.460 57 E N -0.893 119.434 120.200 0.211 0.000 2.072 57 E HA -0.177 4.177 4.350 0.008 0.000 0.190 57 E C 1.723 178.481 176.600 0.264 0.000 0.982 57 E CA 0.905 57.453 56.400 0.247 0.000 0.803 57 E CB -0.160 29.656 29.700 0.193 0.000 0.755 57 E HN 0.344 nan 8.360 nan 0.000 0.453 58 Y N 0.865 121.222 120.300 0.094 0.000 2.439 58 Y HA -0.170 4.384 4.550 0.006 0.000 0.292 58 Y C 2.167 178.061 175.900 -0.010 0.000 1.130 58 Y CA 1.339 59.434 58.100 -0.008 0.000 1.254 58 Y CB -0.102 38.336 38.460 -0.036 0.000 1.000 58 Y HN 0.186 nan 8.280 nan 0.000 0.554 59 H N -1.118 117.979 119.070 0.045 0.000 2.307 59 H HA -0.189 4.371 4.556 0.007 0.000 0.303 59 H C 1.965 177.297 175.328 0.007 0.000 1.073 59 H CA 1.759 57.794 56.048 -0.022 0.000 1.338 59 H CB -0.909 28.881 29.762 0.047 0.000 1.389 59 H HN 0.348 nan 8.280 nan 0.000 0.503 60 F N 1.914 121.662 119.950 -0.337 0.000 2.069 60 F HA -0.171 4.361 4.527 0.007 0.000 0.298 60 F C 2.546 178.186 175.800 -0.266 0.000 1.113 60 F CA 1.405 59.207 58.000 -0.330 0.000 1.214 60 F CB -0.983 37.972 39.000 -0.074 0.000 0.978 60 F HN 0.015 nan 8.300 nan 0.000 0.474 61 V N 1.232 120.967 119.914 -0.298 0.000 2.255 61 V HA -0.375 3.750 4.120 0.008 0.000 0.247 61 V C 2.522 178.357 176.094 -0.433 0.000 1.051 61 V CA 2.427 64.494 62.300 -0.388 0.000 1.018 61 V CB -1.063 30.663 31.823 -0.162 0.000 0.641 61 V HN 0.609 nan 8.190 nan 0.000 0.445 62 Q N -0.223 119.266 119.800 -0.518 0.000 2.364 62 Q HA -0.253 4.092 4.340 0.008 0.000 0.209 62 Q C 1.841 177.623 176.000 -0.363 0.000 0.977 62 Q CA 2.113 57.602 55.803 -0.523 0.000 0.885 62 Q CB -0.186 28.113 28.738 -0.731 0.000 0.941 62 Q HN 0.642 nan 8.270 nan 0.000 0.464 63 E N 0.452 120.426 120.200 -0.376 0.000 2.075 63 E HA -0.022 4.332 4.350 0.008 0.000 0.190 63 E C 1.630 178.085 176.600 -0.243 0.000 0.969 63 E CA 1.761 57.990 56.400 -0.285 0.000 0.815 63 E CB -0.232 29.278 29.700 -0.316 0.000 0.776 63 E HN 0.380 nan 8.360 nan 0.000 0.457 64 T N -0.112 114.240 114.554 -0.337 0.000 2.904 64 T HA -0.039 4.315 4.350 0.008 0.000 0.267 64 T C 0.960 175.527 174.700 -0.221 0.000 1.059 64 T CA 1.132 63.054 62.100 -0.296 0.000 1.137 64 T CB -0.341 68.243 68.868 -0.472 0.000 0.879 64 T HN 0.146 nan 8.240 nan 0.000 0.467 65 T N 1.391 115.808 114.554 -0.228 0.000 2.903 65 T HA 0.019 4.374 4.350 0.008 0.000 0.314 65 T C 1.093 175.733 174.700 -0.101 0.000 1.078 65 T CA 0.185 62.193 62.100 -0.154 0.000 1.114 65 T CB 0.668 69.452 68.868 -0.141 0.000 0.987 65 T HN 0.331 nan 8.240 nan 0.000 0.548 66 E N 0.603 120.769 120.200 -0.056 0.000 2.340 66 E HA 0.117 4.471 4.350 0.008 0.000 0.194 66 E C 0.075 176.681 176.600 0.010 0.000 0.996 66 E CA 0.319 56.712 56.400 -0.012 0.000 0.869 66 E CB 0.581 30.299 29.700 0.030 0.000 0.835 66 E HN 0.522 nan 8.360 nan 0.000 0.493 67 T N 0.951 115.513 114.554 0.014 0.000 2.916 67 T HA 0.463 4.818 4.350 0.008 0.000 0.298 67 T C -1.351 173.363 174.700 0.024 0.000 1.031 67 T CA -0.687 61.435 62.100 0.036 0.000 0.993 67 T CB 2.102 71.028 68.868 0.096 0.000 1.045 67 T HN -0.089 nan 8.240 nan 0.000 0.454 68 L N 3.510 124.743 121.223 0.017 0.000 2.349 68 L HA 0.680 5.024 4.340 0.008 0.000 0.278 68 L C -1.341 175.584 176.870 0.092 0.000 0.996 68 L CA -0.606 54.254 54.840 0.033 0.000 0.825 68 L CB 0.911 42.915 42.059 -0.092 0.000 1.243 68 L HN 0.710 nan 8.230 nan 0.000 0.412 69 I N 5.198 125.871 120.570 0.172 0.000 2.361 69 I HA 0.285 4.459 4.170 0.008 0.000 0.282 69 I C -0.099 176.177 176.117 0.264 0.000 1.075 69 I CA -0.376 61.028 61.300 0.173 0.000 1.205 69 I CB 0.932 39.019 38.000 0.146 0.000 1.406 69 I HN 0.573 nan 8.210 nan 0.000 0.481 70 Q N 4.880 124.825 119.800 0.241 0.000 2.293 70 Q HA 0.449 4.793 4.340 0.008 0.000 0.263 70 Q C -0.472 175.652 176.000 0.206 0.000 1.002 70 Q CA -0.125 55.862 55.803 0.307 0.000 0.910 70 Q CB 1.693 30.571 28.738 0.233 0.000 1.185 70 Q HN 0.742 nan 8.270 nan 0.000 0.401 71 A N 5.988 128.928 122.820 0.201 0.000 2.294 71 A HA 0.753 5.078 4.320 0.008 0.000 0.330 71 A C -2.358 175.284 177.584 0.097 0.000 1.133 71 A CA -1.568 50.539 52.037 0.117 0.000 0.836 71 A CB 0.568 19.618 19.000 0.083 0.000 1.190 71 A HN 0.529 nan 8.150 nan 0.000 0.492 72 P HA 0.263 nan 4.420 nan 0.000 0.272 72 P C 0.622 177.946 177.300 0.041 0.000 1.254 72 P CA 0.572 63.702 63.100 0.049 0.000 0.795 72 P CB 0.630 32.354 31.700 0.040 0.000 1.022 73 A N -0.468 122.369 122.820 0.029 0.000 1.943 73 A HA 0.028 4.353 4.320 0.008 0.000 0.213 73 A C 0.753 178.350 177.584 0.022 0.000 1.181 73 A CA 1.040 53.090 52.037 0.021 0.000 0.653 73 A CB -0.616 18.391 19.000 0.012 0.000 0.833 73 A HN 0.529 nan 8.150 nan 0.000 0.451 74 E N 0.890 121.104 120.200 0.023 0.000 2.081 74 E HA 0.431 4.786 4.350 0.008 0.000 0.281 74 E C -0.512 176.104 176.600 0.026 0.000 0.986 74 E CA -0.117 56.297 56.400 0.023 0.000 0.796 74 E CB 0.485 30.197 29.700 0.019 0.000 1.085 74 E HN 0.566 nan 8.360 nan 0.000 0.398 75 K N 1.728 122.145 120.400 0.028 0.000 2.578 75 K HA 0.376 4.700 4.320 0.008 0.000 0.287 75 K C -0.506 176.113 176.600 0.032 0.000 1.010 75 K CA -0.854 55.451 56.287 0.031 0.000 0.889 75 K CB 1.041 33.562 32.500 0.035 0.000 1.514 75 K HN -0.020 nan 8.250 nan 0.000 0.424 76 D N 0.975 121.394 120.400 0.032 0.000 2.077 76 D HA -0.084 4.561 4.640 0.008 0.000 0.197 76 D C -0.202 176.123 176.300 0.043 0.000 0.983 76 D CA 1.548 55.568 54.000 0.033 0.000 0.841 76 D CB -0.135 40.683 40.800 0.030 0.000 0.992 76 D HN 0.467 nan 8.370 nan 0.000 0.450 77 D N 0.362 120.792 120.400 0.050 0.000 2.372 77 D HA 0.063 4.708 4.640 0.008 0.000 0.243 77 D C 0.470 176.808 176.300 0.063 0.000 1.121 77 D CA 0.198 54.237 54.000 0.066 0.000 0.898 77 D CB 0.814 41.660 40.800 0.078 0.000 1.202 77 D HN -0.125 nan 8.370 nan 0.000 0.428 78 T N 0.098 114.695 114.554 0.072 0.000 2.726 78 T HA -0.009 4.346 4.350 0.008 0.000 0.294 78 T C 0.900 175.633 174.700 0.054 0.000 1.013 78 T CA -0.509 61.636 62.100 0.074 0.000 0.996 78 T CB 0.581 69.506 68.868 0.096 0.000 1.016 78 T HN 0.127 nan 8.240 nan 0.000 0.529 79 D N 0.798 121.214 120.400 0.027 0.000 2.144 79 D HA -0.034 4.611 4.640 0.008 0.000 0.199 79 D C 2.162 178.457 176.300 -0.008 0.000 0.984 79 D CA 1.381 55.369 54.000 -0.020 0.000 0.834 79 D CB -0.391 40.354 40.800 -0.091 0.000 0.955 79 D HN 0.578 nan 8.370 nan 0.000 0.465 80 T N 0.560 115.119 114.554 0.009 0.000 2.904 80 T HA -0.097 4.257 4.350 0.008 0.000 0.267 80 T C 1.921 176.622 174.700 0.001 0.000 1.059 80 T CA 0.789 62.886 62.100 -0.005 0.000 1.137 80 T CB -0.012 68.857 68.868 0.002 0.000 0.879 80 T HN 0.209 nan 8.240 nan 0.000 0.467 81 Q N 0.213 120.043 119.800 0.051 0.000 1.993 81 Q HA -0.064 4.281 4.340 0.008 0.000 0.202 81 Q C 2.231 178.338 176.000 0.178 0.000 0.984 81 Q CA 1.100 56.983 55.803 0.133 0.000 0.837 81 Q CB -0.355 28.505 28.738 0.202 0.000 0.902 81 Q HN 0.253 nan 8.270 nan 0.000 0.423 82 L N 0.701 122.000 121.223 0.126 0.000 1.976 82 L HA -0.304 4.040 4.340 0.008 0.000 0.223 82 L C 2.359 179.294 176.870 0.108 0.000 1.081 82 L CA 2.368 57.276 54.840 0.113 0.000 0.784 82 L CB -1.326 40.776 42.059 0.072 0.000 0.896 82 L HN 0.272 nan 8.230 nan 0.000 0.438 83 A N -1.491 121.366 122.820 0.062 0.000 1.997 83 A HA -0.258 4.066 4.320 0.008 0.000 0.221 83 A C 2.276 179.900 177.584 0.067 0.000 1.172 83 A CA 2.191 54.258 52.037 0.050 0.000 0.645 83 A CB -0.849 18.152 19.000 0.001 0.000 0.813 83 A HN 0.407 nan 8.150 nan 0.000 0.454 84 L N -0.905 120.352 121.223 0.058 0.000 2.072 84 L HA -0.088 4.256 4.340 0.008 0.000 0.205 84 L C 2.511 179.518 176.870 0.229 0.000 1.079 84 L CA 2.411 57.279 54.840 0.047 0.000 0.752 84 L CB -0.690 41.247 42.059 -0.203 0.000 0.906 84 L HN 0.539 nan 8.230 nan 0.000 0.436 85 Q N -0.601 119.396 119.800 0.329 0.000 2.077 85 Q HA -0.239 4.106 4.340 0.008 0.000 0.206 85 Q C 2.015 178.122 176.000 0.178 0.000 0.989 85 Q CA 2.156 58.125 55.803 0.278 0.000 0.853 85 Q CB 0.009 28.857 28.738 0.184 0.000 0.907 85 Q HN 0.454 nan 8.270 nan 0.000 0.418 86 E N -0.290 120.004 120.200 0.156 0.000 2.072 86 E HA -0.093 4.261 4.350 0.008 0.000 0.190 86 E C 1.928 178.635 176.600 0.178 0.000 0.982 86 E CA 1.094 57.582 56.400 0.146 0.000 0.803 86 E CB -0.539 29.247 29.700 0.143 0.000 0.755 86 E HN 0.471 nan 8.360 nan 0.000 0.453 87 A N 1.394 124.327 122.820 0.189 0.000 1.933 87 A HA -0.122 4.202 4.320 0.008 0.000 0.218 87 A C 2.366 180.081 177.584 0.218 0.000 1.175 87 A CA 1.015 53.188 52.037 0.227 0.000 0.628 87 A CB -0.683 18.407 19.000 0.150 0.000 0.814 87 A HN 0.175 nan 8.150 nan 0.000 0.444 88 L N -0.924 120.404 121.223 0.175 0.000 2.141 88 L HA -0.208 4.136 4.340 0.008 0.000 0.209 88 L C 2.887 179.832 176.870 0.124 0.000 1.094 88 L CA 1.606 56.542 54.840 0.160 0.000 0.763 88 L CB -0.436 41.726 42.059 0.172 0.000 0.908 88 L HN 0.617 nan 8.230 nan 0.000 0.437 89 Q N 0.550 120.414 119.800 0.107 0.000 2.084 89 Q HA -0.210 4.135 4.340 0.008 0.000 0.202 89 Q C 2.101 178.112 176.000 0.018 0.000 0.978 89 Q CA 1.497 57.334 55.803 0.056 0.000 0.844 89 Q CB 0.115 28.884 28.738 0.053 0.000 0.898 89 Q HN 0.431 nan 8.270 nan 0.000 0.426 90 R N -1.447 119.086 120.500 0.054 0.000 2.299 90 R HA 0.053 4.398 4.340 0.008 0.000 0.197 90 R C -0.214 175.919 176.300 -0.278 0.000 0.971 90 R CA 0.315 56.371 56.100 -0.074 0.000 1.030 90 R CB 0.448 30.756 30.300 0.014 0.000 0.932 90 R HN 0.109 nan 8.270 nan 0.000 0.477 91 F N -1.105 118.792 119.950 -0.088 0.000 2.883 91 F HA 0.253 4.784 4.527 0.007 0.000 0.383 91 F C -2.031 173.752 175.800 -0.029 0.000 1.342 91 F CA -1.702 56.253 58.000 -0.074 0.000 1.150 91 F CB 1.829 40.779 39.000 -0.083 0.000 2.189 91 F HN -0.212 nan 8.300 nan 0.000 0.593 92 P HA -0.185 nan 4.420 nan 0.000 0.219 92 P C 0.887 178.229 177.300 0.070 0.000 1.144 92 P CA 1.594 64.730 63.100 0.060 0.000 0.806 92 P CB 0.248 31.955 31.700 0.013 0.000 0.771 93 Q N -2.494 117.355 119.800 0.082 0.000 2.118 93 Q HA 0.323 4.668 4.340 0.008 0.000 0.219 93 Q C 0.284 176.332 176.000 0.080 0.000 0.794 93 Q CA -0.242 55.601 55.803 0.066 0.000 1.035 93 Q CB 1.063 29.827 28.738 0.043 0.000 1.177 93 Q HN 0.102 nan 8.270 nan 0.000 0.478 94 A N 1.133 124.027 122.820 0.123 0.000 2.332 94 A HA 0.269 4.593 4.320 0.008 0.000 0.258 94 A C 0.323 177.923 177.584 0.028 0.000 1.087 94 A CA -0.239 51.854 52.037 0.094 0.000 0.802 94 A CB 0.692 19.758 19.000 0.110 0.000 1.042 94 A HN 0.251 nan 8.150 nan 0.000 0.489 98 I N 3.436 123.942 120.570 -0.107 0.000 2.365 98 I HA 0.604 4.779 4.170 0.008 0.000 0.291 98 I C -0.312 175.733 176.117 -0.120 0.000 1.004 98 I CA -0.751 60.479 61.300 -0.118 0.000 1.311 98 I CB 1.057 39.005 38.000 -0.087 0.000 1.401 98 I HN 0.461 nan 8.210 nan 0.000 0.491 99 I N 3.163 123.641 120.570 -0.153 0.000 3.042 99 I HA 0.518 4.693 4.170 0.008 0.000 0.310 99 I C 0.829 176.933 176.117 -0.022 0.000 1.117 99 I CA -0.136 61.052 61.300 -0.187 0.000 1.003 99 I CB 2.030 39.734 38.000 -0.493 0.000 1.228 99 I HN 0.720 nan 8.210 nan 0.000 0.443 100 G N 3.704 112.596 108.800 0.153 0.000 2.361 100 G HA2 -0.199 3.765 3.960 0.008 0.000 0.294 100 G HA3 -0.199 3.765 3.960 0.008 0.000 0.294 100 G C 0.576 175.567 174.900 0.153 0.000 1.004 100 G CA 0.833 46.131 45.100 0.330 0.000 0.870 100 G HN 1.092 nan 8.290 nan 0.000 0.510 101 A N -0.947 121.919 122.820 0.077 0.000 2.431 101 A HA 0.555 4.879 4.320 0.008 0.000 0.239 101 A C 1.823 179.423 177.584 0.026 0.000 1.230 101 A CA 1.539 53.599 52.037 0.038 0.000 0.928 101 A CB 0.298 19.304 19.000 0.011 0.000 1.006 101 A HN 1.275 nan 8.150 nan 0.000 0.520 102 T N -2.900 111.674 114.554 0.033 0.000 3.258 102 T HA 0.454 4.809 4.350 0.008 0.000 0.263 102 T C 1.102 175.810 174.700 0.014 0.000 0.983 102 T CA 0.408 62.516 62.100 0.014 0.000 0.907 102 T CB 0.225 69.099 68.868 0.010 0.000 1.096 102 T HN 0.233 nan 8.240 nan 0.000 0.556 103 G N 1.666 110.476 108.800 0.016 0.000 2.611 103 G HA2 0.377 4.341 3.960 0.008 0.000 0.147 103 G HA3 0.377 4.341 3.960 0.008 0.000 0.147 103 G C 1.148 176.045 174.900 -0.006 0.000 1.798 103 G CA 0.163 45.266 45.100 0.004 0.000 0.973 103 G HN 0.511 nan 8.290 nan 0.000 0.416 104 G N -0.518 108.274 108.800 -0.012 0.000 2.615 104 G HA2 0.082 4.046 3.960 0.008 0.000 0.213 104 G HA3 0.082 4.046 3.960 0.008 0.000 0.213 104 G C 0.896 175.793 174.900 -0.005 0.000 1.215 104 G CA -0.298 44.795 45.100 -0.012 0.000 0.843 104 G HN 0.444 nan 8.290 nan 0.000 0.571 105 R N 0.949 121.449 120.500 0.001 0.000 2.513 105 R HA 0.088 4.432 4.340 0.008 0.000 0.333 105 R C 1.333 177.654 176.300 0.033 0.000 0.925 105 R CA -0.111 56.006 56.100 0.028 0.000 1.072 105 R CB 0.215 30.551 30.300 0.060 0.000 0.914 105 R HN 0.333 nan 8.270 nan 0.000 0.408 106 I N 2.578 123.153 120.570 0.008 0.000 2.676 106 I HA -0.233 3.942 4.170 0.008 0.000 0.259 106 I C 1.438 177.523 176.117 -0.053 0.000 1.194 106 I CA 0.877 62.162 61.300 -0.025 0.000 1.473 106 I CB -0.308 37.675 38.000 -0.028 0.000 1.096 106 I HN 0.694 nan 8.210 nan 0.000 0.443 107 D N -0.329 120.058 120.400 -0.021 0.000 2.224 107 D HA -0.203 4.441 4.640 0.008 0.000 0.205 107 D C 1.780 177.992 176.300 -0.148 0.000 0.965 107 D CA 1.436 55.391 54.000 -0.076 0.000 0.852 107 D CB -0.435 40.339 40.800 -0.043 0.000 0.947 107 D HN 0.388 nan 8.370 nan 0.000 0.494 108 H N -0.420 118.601 119.070 -0.082 0.000 2.355 108 H HA 0.154 4.714 4.556 0.007 0.000 0.303 108 H C 1.865 177.123 175.328 -0.117 0.000 1.061 108 H CA 0.740 56.742 56.048 -0.078 0.000 1.368 108 H CB -0.149 29.585 29.762 -0.047 0.000 1.412 108 H HN -0.003 nan 8.280 nan 0.000 0.523 109 L N 0.745 121.970 121.223 0.003 0.000 2.064 109 L HA -0.224 4.121 4.340 0.008 0.000 0.216 109 L C 1.784 178.525 176.870 -0.216 0.000 1.077 109 L CA 1.628 56.422 54.840 -0.077 0.000 0.766 109 L CB -0.838 41.178 42.059 -0.071 0.000 0.890 109 L HN 0.321 nan 8.230 nan 0.000 0.435 110 L N -1.076 119.935 121.223 -0.353 0.000 2.005 110 L HA -0.176 4.168 4.340 0.008 0.000 0.207 110 L C 2.654 179.057 176.870 -0.779 0.000 1.072 110 L CA 1.330 55.697 54.840 -0.788 0.000 0.744 110 L CB -1.001 40.491 42.059 -0.946 0.000 0.895 110 L HN 0.403 nan 8.230 nan 0.000 0.433 111 A N 0.188 122.769 122.820 -0.398 0.000 1.978 111 A HA -0.233 4.092 4.320 0.008 0.000 0.220 111 A C 1.983 179.526 177.584 -0.068 0.000 1.170 111 A CA 2.018 53.967 52.037 -0.146 0.000 0.636 111 A CB -0.546 18.366 19.000 -0.147 0.000 0.810 111 A HN 0.458 nan 8.150 nan 0.000 0.448 112 N N -0.445 118.193 118.700 -0.103 0.000 2.135 112 N HA -0.084 4.660 4.740 0.008 0.000 0.186 112 N C 1.561 177.049 175.510 -0.036 0.000 1.027 112 N CA 1.272 54.288 53.050 -0.058 0.000 0.849 112 N CB -0.601 37.862 38.487 -0.040 0.000 1.002 112 N HN 0.393 nan 8.380 nan 0.000 0.425 113 L N 0.011 121.173 121.223 -0.102 0.000 2.043 113 L HA -0.109 4.236 4.340 0.008 0.000 0.212 113 L C 1.017 178.027 176.870 0.234 0.000 1.075 113 L CA 1.429 56.284 54.840 0.024 0.000 0.752 113 L CB -0.436 41.505 42.059 -0.196 0.000 0.891 113 L HN 0.273 nan 8.230 nan 0.000 0.432 114 W N -0.712 120.693 121.300 0.174 0.000 3.388 114 W HA 0.225 4.889 4.660 0.007 0.000 0.324 114 W C 1.835 178.437 176.519 0.140 0.000 1.250 114 W CA -0.546 56.962 57.345 0.271 0.000 1.809 114 W CB -1.025 28.631 29.460 0.326 0.000 1.083 114 W HN 0.218 nan 8.180 nan 0.000 0.685 115 L N 1.347 122.655 121.223 0.141 0.000 2.021 115 L HA -0.218 4.126 4.340 0.008 0.000 0.215 115 L C -0.177 176.699 176.870 0.011 0.000 1.074 115 L CA 1.730 56.569 54.840 -0.001 0.000 0.760 115 L CB -1.957 39.932 42.059 -0.283 0.000 0.889 115 L HN -0.190 nan 8.230 nan 0.000 0.433 116 P HA -0.119 nan 4.420 nan 0.000 0.239 116 P C 1.064 178.279 177.300 -0.141 0.000 1.184 116 P CA 1.054 63.986 63.100 -0.280 0.000 0.760 116 P CB -0.037 31.236 31.700 -0.711 0.000 0.884 117 F N 0.030 120.021 119.950 0.068 0.000 2.710 117 F HA 0.051 4.582 4.527 0.007 0.000 0.298 117 F C 1.174 177.020 175.800 0.078 0.000 1.137 117 F CA 0.119 58.161 58.000 0.070 0.000 1.444 117 F CB -0.548 38.479 39.000 0.046 0.000 1.111 117 F HN -0.111 nan 8.300 nan 0.000 0.580 118 E N 1.708 122.085 120.200 0.295 0.000 2.324 118 E HA -0.004 4.351 4.350 0.008 0.000 0.271 118 E C -1.646 175.011 176.600 0.094 0.000 1.028 118 E CA -1.469 55.055 56.400 0.206 0.000 0.890 118 E CB 0.505 30.386 29.700 0.302 0.000 1.004 118 E HN 0.032 nan 8.360 nan 0.000 0.431 119 P HA -0.248 nan 4.420 nan 0.000 0.217 119 P C 1.028 178.288 177.300 -0.066 0.000 1.148 119 P CA 1.556 64.656 63.100 0.001 0.000 0.834 119 P CB 0.058 31.750 31.700 -0.012 0.000 0.783 120 R N -2.672 117.715 120.500 -0.188 0.000 2.307 120 R HA 0.107 4.452 4.340 0.008 0.000 0.199 120 R C 0.999 177.033 176.300 -0.442 0.000 1.000 120 R CA 1.019 56.902 56.100 -0.361 0.000 1.023 120 R CB -0.688 29.288 30.300 -0.539 0.000 0.908 120 R HN 0.161 nan 8.270 nan 0.000 0.473 121 F N 0.147 120.096 119.950 -0.002 0.000 2.789 121 F HA 0.289 4.821 4.527 0.007 0.000 0.320 121 F C 2.210 177.979 175.800 -0.051 0.000 1.079 121 F CA -0.612 57.370 58.000 -0.029 0.000 1.205 121 F CB -0.068 38.905 39.000 -0.045 0.000 1.046 121 F HN -0.085 nan 8.300 nan 0.000 0.586 122 Q N 0.598 120.465 119.800 0.113 0.000 2.152 122 Q HA -0.144 4.201 4.340 0.008 0.000 0.206 122 Q C 2.379 178.401 176.000 0.037 0.000 0.985 122 Q CA 1.659 57.491 55.803 0.048 0.000 0.863 122 Q CB -0.458 28.312 28.738 0.053 0.000 0.904 122 Q HN 0.485 nan 8.270 nan 0.000 0.422 123 G N -0.455 108.371 108.800 0.043 0.000 2.509 123 G HA2 -0.138 3.827 3.960 0.008 0.000 0.218 123 G HA3 -0.138 3.827 3.960 0.008 0.000 0.218 123 G C 1.060 175.983 174.900 0.038 0.000 1.124 123 G CA 1.114 46.235 45.100 0.035 0.000 0.776 123 G HN 0.390 nan 8.290 nan 0.000 0.547 124 V N -1.168 118.776 119.914 0.050 0.000 3.253 124 V HA 0.316 4.440 4.120 0.008 0.000 0.320 124 V C 1.991 178.085 176.094 0.000 0.000 1.442 124 V CA 0.239 62.563 62.300 0.039 0.000 1.097 124 V CB -0.051 31.815 31.823 0.073 0.000 1.008 124 V HN 0.167 nan 8.190 nan 0.000 0.463 125 L N -1.257 119.951 121.223 -0.026 0.000 2.197 125 L HA -0.027 4.318 4.340 0.008 0.000 0.215 125 L C 2.297 179.133 176.870 -0.057 0.000 1.095 125 L CA 1.769 56.557 54.840 -0.086 0.000 0.764 125 L CB -1.201 40.801 42.059 -0.096 0.000 0.897 125 L HN 0.156 nan 8.230 nan 0.000 0.436 126 R N 0.358 120.825 120.500 -0.055 0.000 2.235 126 R HA -0.022 4.323 4.340 0.008 0.000 0.213 126 R C 1.991 178.250 176.300 -0.068 0.000 1.059 126 R CA 1.242 57.280 56.100 -0.102 0.000 0.997 126 R CB -0.309 29.944 30.300 -0.079 0.000 0.884 126 R HN 0.699 nan 8.270 nan 0.000 0.462 127 Q N -0.132 119.648 119.800 -0.033 0.000 2.339 127 Q HA 0.189 4.533 4.340 0.008 0.000 0.205 127 Q C 0.528 176.515 176.000 -0.021 0.000 0.925 127 Q CA 0.177 55.968 55.803 -0.020 0.000 0.898 127 Q CB 0.421 29.158 28.738 -0.002 0.000 1.013 127 Q HN 0.214 nan 8.270 nan 0.000 0.504 128 I N 1.763 122.316 120.570 -0.029 0.000 2.588 128 I HA 0.069 4.244 4.170 0.008 0.000 0.283 128 I C 0.273 176.433 176.117 0.072 0.000 1.119 128 I CA 0.299 61.579 61.300 -0.034 0.000 1.419 128 I CB 0.471 38.379 38.000 -0.153 0.000 1.394 128 I HN 0.030 nan 8.210 nan 0.000 0.562 129 R N 6.643 127.170 120.500 0.045 0.000 2.984 129 R HA 0.347 4.692 4.340 0.008 0.000 0.252 129 R C -1.414 174.898 176.300 0.021 0.000 1.842 129 R CA -0.510 55.619 56.100 0.048 0.000 1.389 129 R CB 0.595 30.902 30.300 0.011 0.000 1.454 129 R HN 0.610 nan 8.270 nan 0.000 0.578 130 L N 3.637 124.890 121.223 0.050 0.000 2.462 130 L HA 0.207 4.552 4.340 0.008 0.000 0.272 130 L C -0.330 176.534 176.870 -0.010 0.000 1.166 130 L CA 0.147 54.995 54.840 0.013 0.000 0.880 130 L CB 0.645 42.726 42.059 0.036 0.000 1.142 130 L HN 0.615 nan 8.230 nan 0.000 0.473 131 C N 2.244 121.532 119.300 -0.021 0.000 2.898 131 C HA 0.751 5.215 4.460 0.008 0.000 0.304 131 C C -0.521 174.469 174.990 -0.000 0.000 1.237 131 C CA -0.810 58.200 59.018 -0.013 0.000 1.529 131 C CB 1.774 29.504 27.740 -0.017 0.000 2.021 131 C HN 0.925 nan 8.230 nan 0.000 0.474 132 D N -0.600 119.814 120.400 0.023 0.000 2.692 132 D HA 0.321 4.966 4.640 0.008 0.000 0.303 132 D C 0.680 177.020 176.300 0.065 0.000 1.278 132 D CA -0.908 53.127 54.000 0.060 0.000 0.852 132 D CB 0.442 41.282 40.800 0.067 0.000 1.375 132 D HN 0.406 nan 8.370 nan 0.000 0.453 133 R N -0.713 119.841 120.500 0.089 0.000 2.190 133 R HA -0.287 4.058 4.340 0.008 0.000 0.255 133 R C 1.372 177.705 176.300 0.056 0.000 1.143 133 R CA 2.397 58.542 56.100 0.076 0.000 0.965 133 R CB -0.132 30.208 30.300 0.066 0.000 0.889 133 R HN 0.608 nan 8.270 nan 0.000 0.448 134 Q N -1.238 118.589 119.800 0.044 0.000 2.378 134 Q HA 0.158 4.502 4.340 0.008 0.000 0.216 134 Q C -0.350 175.671 176.000 0.036 0.000 0.892 134 Q CA 0.067 55.894 55.803 0.039 0.000 0.931 134 Q CB 0.830 29.583 28.738 0.026 0.000 1.086 134 Q HN 0.343 nan 8.270 nan 0.000 0.528 135 N N 0.035 118.750 118.700 0.026 0.000 2.235 135 N HA 0.281 5.026 4.740 0.008 0.000 0.293 135 N C -1.464 174.050 175.510 0.006 0.000 1.083 135 N CA -0.239 52.818 53.050 0.010 0.000 0.801 135 N CB 2.371 40.852 38.487 -0.010 0.000 1.559 135 N HN -0.189 nan 8.380 nan 0.000 0.472 136 S N 1.579 117.278 115.700 -0.001 0.000 2.640 136 S HA 0.519 4.993 4.470 0.008 0.000 0.320 136 S C 0.100 174.673 174.600 -0.045 0.000 1.097 136 S CA -0.610 57.584 58.200 -0.010 0.000 1.092 136 S CB 0.678 63.885 63.200 0.012 0.000 0.988 136 S HN 0.350 nan 8.310 nan 0.000 0.470 137 I N 2.794 123.320 120.570 -0.073 0.000 2.437 137 I HA 0.508 4.683 4.170 0.008 0.000 0.298 137 I C 0.081 176.081 176.117 -0.196 0.000 0.984 137 I CA -0.481 60.721 61.300 -0.163 0.000 1.214 137 I CB 1.490 39.380 38.000 -0.183 0.000 1.365 137 I HN 0.462 nan 8.210 nan 0.000 0.469 138 Q N 4.312 123.928 119.800 -0.305 0.000 2.340 138 Q HA 0.440 4.784 4.340 0.008 0.000 0.276 138 Q C -2.056 173.736 176.000 -0.347 0.000 1.048 138 Q CA -0.722 54.947 55.803 -0.222 0.000 0.832 138 Q CB 2.883 31.591 28.738 -0.049 0.000 1.373 138 Q HN 0.518 nan 8.270 nan 0.000 0.409 139 Y N 1.202 121.383 120.300 -0.198 0.000 2.409 139 Y HA 0.548 5.103 4.550 0.008 0.000 0.339 139 Y C -0.957 174.730 175.900 -0.355 0.000 1.033 139 Y CA -0.383 57.631 58.100 -0.144 0.000 1.094 139 Y CB 1.440 39.826 38.460 -0.123 0.000 1.210 139 Y HN 0.480 nan 8.280 nan 0.000 0.456 140 Y N 0.545 120.957 120.300 0.186 0.000 2.553 140 Y HA 0.762 5.317 4.550 0.008 0.000 0.347 140 Y C -0.144 175.961 175.900 0.342 0.000 1.019 140 Y CA -1.334 56.858 58.100 0.153 0.000 1.032 140 Y CB 1.960 40.517 38.460 0.163 0.000 1.284 140 Y HN 0.662 nan 8.280 nan 0.000 0.466 141 A N 1.937 125.017 122.820 0.433 0.000 2.313 141 A HA 0.838 5.163 4.320 0.008 0.000 0.323 141 A C -2.914 174.740 177.584 0.117 0.000 1.133 141 A CA -2.351 49.905 52.037 0.364 0.000 0.847 141 A CB 0.651 19.772 19.000 0.201 0.000 1.308 141 A HN 0.460 nan 8.150 nan 0.000 0.475 142 P HA 0.353 nan 4.420 nan 0.000 0.263 142 P C 0.468 177.499 177.300 -0.449 0.000 1.175 142 P CA 1.547 64.227 63.100 -0.700 0.000 0.761 142 P CB 0.487 32.042 31.700 -0.241 0.000 0.794 143 G N 0.793 109.211 108.800 -0.637 0.000 2.367 143 G HA2 0.396 4.361 3.960 0.008 0.000 0.272 143 G HA3 0.396 4.361 3.960 0.008 0.000 0.272 143 G C -1.562 172.931 174.900 -0.677 0.000 1.271 143 G CA -0.231 44.548 45.100 -0.534 0.000 0.893 143 G HN 0.526 nan 8.290 nan 0.000 0.485 144 S N -0.736 114.365 115.700 -0.998 0.000 2.614 144 S HA 0.840 5.315 4.470 0.008 0.000 0.288 144 S C -1.495 172.518 174.600 -0.978 0.000 1.137 144 S CA -0.601 57.142 58.200 -0.761 0.000 0.992 144 S CB 0.670 63.624 63.200 -0.411 0.000 1.026 144 S HN 0.748 nan 8.310 nan 0.000 0.486 145 Y N 2.532 122.584 120.300 -0.414 0.000 2.638 145 Y HA 0.671 5.226 4.550 0.008 0.000 0.339 145 Y C -0.046 175.789 175.900 -0.108 0.000 1.084 145 Y CA -1.405 56.565 58.100 -0.217 0.000 1.068 145 Y CB 1.010 39.372 38.460 -0.164 0.000 1.294 145 Y HN 0.704 nan 8.280 nan 0.000 0.480 146 I N -1.029 119.670 120.570 0.214 0.000 2.707 146 I HA 0.840 5.015 4.170 0.008 0.000 0.309 146 I C -1.274 175.020 176.117 0.295 0.000 1.001 146 I CA -1.049 60.385 61.300 0.223 0.000 1.129 146 I CB 1.855 39.943 38.000 0.147 0.000 1.308 146 I HN 0.266 nan 8.210 nan 0.000 0.466 147 V N 4.738 124.837 119.914 0.307 0.000 2.419 147 V HA 0.467 4.592 4.120 0.008 0.000 0.287 147 V C -2.429 173.776 176.094 0.186 0.000 1.017 147 V CA -1.292 61.192 62.300 0.306 0.000 0.844 147 V CB 1.196 33.246 31.823 0.379 0.000 1.011 147 V HN 0.707 nan 8.190 nan 0.000 0.429 148 P HA 0.184 nan 4.420 nan 0.000 0.276 148 P C -0.336 176.802 177.300 -0.270 0.000 1.235 148 P CA -0.356 62.688 63.100 -0.094 0.000 0.772 148 P CB 0.604 32.281 31.700 -0.039 0.000 0.871 149 K N 3.308 123.281 120.400 -0.712 0.000 2.448 149 K HA 0.025 4.350 4.320 0.008 0.000 0.278 149 K C -0.111 176.302 176.600 -0.311 0.000 1.009 149 K CA 0.049 55.771 56.287 -0.941 0.000 0.995 149 K CB 0.306 31.989 32.500 -1.363 0.000 0.917 149 K HN 0.435 nan 8.250 nan 0.000 0.481 150 E N 4.986 125.118 120.200 -0.114 0.000 2.313 150 E HA 0.042 4.396 4.350 0.008 0.000 0.276 150 E C -1.868 174.712 176.600 -0.033 0.000 1.031 150 E CA -2.030 54.346 56.400 -0.039 0.000 0.857 150 E CB 1.108 30.821 29.700 0.022 0.000 1.040 150 E HN 0.507 nan 8.360 nan 0.000 0.408 151 P HA -0.220 nan 4.420 nan 0.000 0.216 151 P C 0.719 178.020 177.300 0.002 0.000 1.153 151 P CA 1.363 64.448 63.100 -0.024 0.000 0.858 151 P CB 0.132 31.821 31.700 -0.019 0.000 0.789 152 D N -2.325 118.085 120.400 0.016 0.000 2.339 152 D HA -0.020 4.625 4.640 0.008 0.000 0.217 152 D C 0.149 176.475 176.300 0.044 0.000 1.050 152 D CA 0.428 54.444 54.000 0.027 0.000 0.856 152 D CB -0.044 40.774 40.800 0.030 0.000 0.922 152 D HN 0.048 nan 8.370 nan 0.000 0.518 153 K N 1.268 121.704 120.400 0.060 0.000 2.213 153 K HA 0.253 4.577 4.320 0.008 0.000 0.270 153 K C 0.683 177.327 176.600 0.073 0.000 1.002 153 K CA -0.300 56.041 56.287 0.090 0.000 0.868 153 K CB 2.104 34.683 32.500 0.130 0.000 1.093 153 K HN 0.112 nan 8.250 nan 0.000 0.454 154 E N 1.406 121.603 120.200 -0.004 0.000 2.250 154 E HA -0.013 4.342 4.350 0.008 0.000 0.192 154 E C -0.279 176.065 176.600 -0.427 0.000 0.986 154 E CA 0.813 57.059 56.400 -0.256 0.000 0.849 154 E CB 0.179 29.587 29.700 -0.487 0.000 0.797 154 E HN 0.410 nan 8.360 nan 0.000 0.482 155 Y N 0.106 120.411 120.300 0.009 0.000 2.485 155 Y HA 0.485 5.039 4.550 0.007 0.000 0.345 155 Y C -0.441 175.362 175.900 -0.161 0.000 0.998 155 Y CA -1.301 56.757 58.100 -0.070 0.000 1.059 155 Y CB 1.663 40.089 38.460 -0.056 0.000 1.234 155 Y HN -0.106 nan 8.280 nan 0.000 0.461 156 L N 1.928 123.065 121.223 -0.143 0.000 2.370 156 L HA 1.038 5.383 4.340 0.008 0.000 0.266 156 L C -1.328 175.362 176.870 -0.300 0.000 1.002 156 L CA -0.511 54.118 54.840 -0.351 0.000 0.818 156 L CB 2.011 43.574 42.059 -0.826 0.000 1.325 156 L HN 0.711 nan 8.230 nan 0.000 0.418 157 A N 2.755 125.315 122.820 -0.433 0.000 2.574 157 A HA 0.704 5.028 4.320 0.008 0.000 0.297 157 A C -2.149 175.062 177.584 -0.621 0.000 1.062 157 A CA -0.381 51.440 52.037 -0.360 0.000 0.686 157 A CB 1.075 19.970 19.000 -0.175 0.000 1.285 157 A HN 0.619 nan 8.150 nan 0.000 0.403 158 Y N 0.448 120.660 120.300 -0.147 0.000 2.402 158 Y HA 0.441 4.996 4.550 0.008 0.000 0.332 158 Y C -0.073 175.787 175.900 -0.065 0.000 0.960 158 Y CA -0.586 57.387 58.100 -0.212 0.000 1.228 158 Y CB 1.503 39.762 38.460 -0.334 0.000 1.120 158 Y HN 0.645 nan 8.280 nan 0.000 0.491 159 C N 2.759 122.053 119.300 -0.009 0.000 2.251 159 C HA 0.397 4.861 4.460 0.008 0.000 0.323 159 C C 0.225 175.236 174.990 0.035 0.000 1.241 159 C CA -1.252 57.776 59.018 0.016 0.000 1.601 159 C CB -0.915 26.817 27.740 -0.014 0.000 2.251 159 C HN 0.879 nan 8.230 nan 0.000 0.488 160 C N 4.526 123.859 119.300 0.055 0.000 2.383 160 C HA 0.146 4.610 4.460 0.008 0.000 0.350 160 C C 1.825 176.885 174.990 0.118 0.000 1.173 160 C CA -0.343 58.709 59.018 0.056 0.000 1.645 160 C CB -1.497 26.267 27.740 0.040 0.000 2.221 160 C HN 0.923 nan 8.230 nan 0.000 0.528 161 L N 2.737 124.078 121.223 0.196 0.000 2.291 161 L HA 0.006 4.351 4.340 0.008 0.000 0.214 161 L C 1.604 178.630 176.870 0.259 0.000 1.120 161 L CA 1.000 56.028 54.840 0.314 0.000 0.799 161 L CB -0.677 41.698 42.059 0.527 0.000 0.925 161 L HN 0.818 nan 8.230 nan 0.000 0.446 162 T N -4.733 109.958 114.554 0.229 0.000 2.907 162 T HA 0.501 4.855 4.350 0.008 0.000 0.290 162 T C -2.807 171.951 174.700 0.098 0.000 1.066 162 T CA -2.371 59.818 62.100 0.149 0.000 1.012 162 T CB 1.619 70.611 68.868 0.207 0.000 1.184 162 T HN -0.363 nan 8.240 nan 0.000 0.522 163 P HA 0.253 nan 4.420 nan 0.000 0.261 163 P C -0.556 176.788 177.300 0.072 0.000 1.183 163 P CA -0.186 62.941 63.100 0.045 0.000 0.761 163 P CB 0.381 32.109 31.700 0.047 0.000 0.785 164 V N 4.047 123.992 119.914 0.052 0.000 3.096 164 V HA 0.362 4.487 4.120 0.008 0.000 0.319 164 V C -0.040 176.114 176.094 0.100 0.000 1.082 164 V CA -0.549 61.806 62.300 0.092 0.000 1.022 164 V CB 1.744 33.576 31.823 0.016 0.000 1.103 164 V HN 0.477 nan 8.190 nan 0.000 0.455 165 E N 2.530 122.831 120.200 0.167 0.000 2.256 165 E HA 0.324 4.679 4.350 0.008 0.000 0.268 165 E C -0.673 176.013 176.600 0.143 0.000 0.877 165 E CA -0.621 55.855 56.400 0.128 0.000 0.757 165 E CB 1.311 31.081 29.700 0.115 0.000 1.183 165 E HN 0.728 nan 8.360 nan 0.000 0.418 166 N N 2.046 120.796 118.700 0.084 0.000 2.696 166 N HA -0.204 4.541 4.740 0.008 0.000 0.256 166 N C -1.565 174.005 175.510 0.099 0.000 1.031 166 N CA 0.148 53.239 53.050 0.069 0.000 0.730 166 N CB -0.764 37.758 38.487 0.059 0.000 0.894 166 N HN 0.410 nan 8.380 nan 0.000 0.544 167 L N 0.791 122.052 121.223 0.064 0.000 2.292 167 L HA 0.670 5.014 4.340 0.008 0.000 0.284 167 L C -0.266 176.587 176.870 -0.029 0.000 1.065 167 L CA 0.155 55.029 54.840 0.056 0.000 0.806 167 L CB 1.510 43.537 42.059 -0.052 0.000 1.175 167 L HN 0.233 nan 8.230 nan 0.000 0.431 168 T N 6.484 121.042 114.554 0.006 0.000 2.881 168 T HA 0.579 4.933 4.350 0.008 0.000 0.291 168 T C -0.563 174.105 174.700 -0.054 0.000 0.990 168 T CA -0.369 61.709 62.100 -0.037 0.000 0.976 168 T CB 0.880 69.744 68.868 -0.006 0.000 0.970 168 T HN 0.489 nan 8.240 nan 0.000 0.438 169 L N 2.901 124.043 121.223 -0.134 0.000 2.334 169 L HA 0.876 5.221 4.340 0.008 0.000 0.273 169 L C 0.105 176.950 176.870 -0.042 0.000 1.013 169 L CA -1.064 53.684 54.840 -0.153 0.000 0.816 169 L CB 1.792 43.657 42.059 -0.323 0.000 1.278 169 L HN 0.407 nan 8.230 nan 0.000 0.431 170 R N -0.162 120.352 120.500 0.023 0.000 2.766 170 R HA 0.482 4.826 4.340 0.008 0.000 0.270 170 R C -0.759 175.591 176.300 0.084 0.000 1.035 170 R CA -0.934 55.192 56.100 0.042 0.000 0.911 170 R CB 1.263 31.586 30.300 0.037 0.000 1.243 170 R HN 0.470 nan 8.270 nan 0.000 0.460 171 R N -0.436 120.106 120.500 0.071 0.000 3.610 171 R HA -0.159 4.185 4.340 0.008 0.000 0.274 171 R C -0.955 175.418 176.300 0.121 0.000 1.123 171 R CA 1.399 57.555 56.100 0.093 0.000 0.747 171 R CB -2.107 28.265 30.300 0.120 0.000 1.149 171 R HN 0.658 nan 8.270 nan 0.000 0.471 172 S N -2.182 113.568 115.700 0.084 0.000 2.595 172 S HA 0.383 4.858 4.470 0.008 0.000 0.281 172 S C 0.600 175.206 174.600 0.011 0.000 1.117 172 S CA -1.138 57.108 58.200 0.076 0.000 0.873 172 S CB 2.481 65.742 63.200 0.101 0.000 1.108 172 S HN 0.176 nan 8.310 nan 0.000 0.477 173 K N -0.310 120.074 120.400 -0.026 0.000 2.113 173 K HA -0.090 4.234 4.320 0.008 0.000 0.208 173 K C -0.617 175.729 176.600 -0.424 0.000 1.047 173 K CA 1.520 57.672 56.287 -0.225 0.000 0.928 173 K CB -0.151 32.201 32.500 -0.247 0.000 0.716 173 K HN 0.664 nan 8.250 nan 0.000 0.446 174 Y N -0.814 119.491 120.300 0.009 0.000 2.598 174 Y HA 0.552 5.106 4.550 0.008 0.000 0.340 174 Y C -0.215 175.671 175.900 -0.022 0.000 1.038 174 Y CA -1.319 56.783 58.100 0.003 0.000 1.100 174 Y CB 1.592 40.062 38.460 0.018 0.000 1.281 174 Y HN -0.237 nan 8.280 nan 0.000 0.488 175 L N 1.352 122.644 121.223 0.115 0.000 2.491 175 L HA 0.719 5.064 4.340 0.008 0.000 0.254 175 L C -1.474 175.362 176.870 -0.058 0.000 1.048 175 L CA -0.901 53.940 54.840 0.000 0.000 0.855 175 L CB 2.752 44.809 42.059 -0.002 0.000 1.466 175 L HN 0.468 nan 8.230 nan 0.000 0.409 176 L N -0.052 121.106 121.223 -0.110 0.000 2.540 176 L HA 0.686 5.031 4.340 0.008 0.000 0.256 176 L C -1.065 175.752 176.870 -0.089 0.000 1.001 176 L CA -0.561 54.204 54.840 -0.125 0.000 0.843 176 L CB 2.678 44.591 42.059 -0.243 0.000 1.436 176 L HN 0.661 nan 8.230 nan 0.000 0.410 177 T N -2.011 112.506 114.554 -0.062 0.000 2.890 177 T HA 0.402 4.757 4.350 0.008 0.000 0.295 177 T C -0.211 174.471 174.700 -0.031 0.000 0.993 177 T CA -0.727 61.349 62.100 -0.040 0.000 0.979 177 T CB 1.130 69.983 68.868 -0.024 0.000 0.967 177 T HN 0.619 nan 8.240 nan 0.000 0.441 178 N N 0.689 119.376 118.700 -0.022 0.000 2.725 178 N HA -0.173 4.572 4.740 0.008 0.000 0.251 178 N C -0.302 175.203 175.510 -0.008 0.000 1.031 178 N CA 0.675 53.722 53.050 -0.006 0.000 0.720 178 N CB -0.724 37.762 38.487 -0.002 0.000 0.930 178 N HN 0.889 nan 8.380 nan 0.000 0.543 179 Q N 1.465 121.249 119.800 -0.027 0.000 2.288 179 Q HA 0.190 4.535 4.340 0.008 0.000 0.258 179 Q C -0.494 175.499 176.000 -0.011 0.000 0.957 179 Q CA -0.119 55.663 55.803 -0.035 0.000 0.919 179 Q CB 0.720 29.400 28.738 -0.098 0.000 1.185 179 Q HN 0.197 nan 8.270 nan 0.000 0.408 180 D N 3.453 123.852 120.400 -0.001 0.000 2.295 180 D HA 0.186 4.830 4.640 0.008 0.000 0.248 180 D C -1.112 175.174 176.300 -0.024 0.000 1.154 180 D CA -0.321 53.680 54.000 0.001 0.000 0.857 180 D CB 0.912 41.715 40.800 0.006 0.000 1.117 180 D HN 0.348 nan 8.370 nan 0.000 0.468 181 V N 7.235 127.131 119.914 -0.030 0.000 2.275 181 V HA 0.175 4.300 4.120 0.008 0.000 0.272 181 V C -1.568 174.432 176.094 -0.156 0.000 1.028 181 V CA -1.315 60.922 62.300 -0.105 0.000 0.810 181 V CB 1.295 33.101 31.823 -0.028 0.000 1.043 181 V HN 0.499 nan 8.190 nan 0.000 0.453 182 P HA -0.000 nan 4.420 nan 0.000 0.219 182 P C -0.430 176.854 177.300 -0.027 0.000 1.150 182 P CA 1.131 64.165 63.100 -0.111 0.000 0.814 182 P CB 0.064 31.753 31.700 -0.019 0.000 0.787 183 Y N -5.936 114.378 120.300 0.022 0.000 2.571 183 Y HA 0.670 5.225 4.550 0.007 0.000 0.341 183 Y C -3.118 172.787 175.900 0.008 0.000 1.076 183 Y CA -4.199 53.907 58.100 0.008 0.000 1.029 183 Y CB -0.653 37.804 38.460 -0.004 0.000 1.308 183 Y HN -0.367 nan 8.280 nan 0.000 0.461 184 P HA 0.056 nan 4.420 nan 0.000 0.255 184 P C -0.617 176.740 177.300 0.096 0.000 1.161 184 P CA 0.931 64.095 63.100 0.106 0.000 0.768 184 P CB 0.367 32.140 31.700 0.122 0.000 0.746 185 T N 1.671 116.210 114.554 -0.025 0.000 2.900 185 T HA 0.450 4.805 4.350 0.008 0.000 0.295 185 T C -0.511 174.069 174.700 -0.199 0.000 1.044 185 T CA -0.573 61.432 62.100 -0.158 0.000 0.995 185 T CB 1.462 70.099 68.868 -0.386 0.000 1.072 185 T HN 0.104 nan 8.240 nan 0.000 0.473 186 S N 2.085 117.630 115.700 -0.258 0.000 2.532 186 S HA 0.411 4.885 4.470 0.008 0.000 0.256 186 S C -1.113 173.353 174.600 -0.224 0.000 1.298 186 S CA -0.662 57.438 58.200 -0.168 0.000 1.166 186 S CB -0.369 62.778 63.200 -0.088 0.000 1.022 186 S HN 0.535 nan 8.310 nan 0.000 0.480 187 Y N 3.240 123.519 120.300 -0.035 0.000 2.637 187 Y HA 0.361 4.916 4.550 0.007 0.000 0.350 187 Y C 1.209 177.073 175.900 -0.060 0.000 1.069 187 Y CA 0.083 58.159 58.100 -0.040 0.000 1.397 187 Y CB 0.437 38.894 38.460 -0.004 0.000 1.163 187 Y HN 0.779 nan 8.280 nan 0.000 0.527 188 A N 1.409 124.227 122.820 -0.003 0.000 1.944 188 A HA 0.074 4.398 4.320 0.008 0.000 0.209 188 A C 1.297 178.833 177.584 -0.081 0.000 1.328 188 A CA 0.199 52.196 52.037 -0.068 0.000 0.693 188 A CB -0.143 18.793 19.000 -0.107 0.000 0.994 188 A HN 0.471 nan 8.150 nan 0.000 0.485 189 S N 1.722 117.357 115.700 -0.108 0.000 2.738 189 S HA 0.204 4.678 4.470 0.008 0.000 0.227 189 S C 0.028 174.659 174.600 0.052 0.000 1.311 189 S CA -0.589 57.585 58.200 -0.042 0.000 1.249 189 S CB -0.692 62.448 63.200 -0.100 0.000 1.030 189 S HN 0.488 nan 8.310 nan 0.000 0.512 190 N N 2.552 121.282 118.700 0.050 0.000 2.445 190 N HA 0.212 4.957 4.740 0.008 0.000 0.264 190 N C -0.272 175.295 175.510 0.095 0.000 1.227 190 N CA 0.207 53.351 53.050 0.156 0.000 0.963 190 N CB 0.707 39.266 38.487 0.120 0.000 1.188 190 N HN 0.382 nan 8.380 nan 0.000 0.491 191 E N 0.425 120.676 120.200 0.084 0.000 2.343 191 E HA 0.293 4.648 4.350 0.008 0.000 0.270 191 E C -0.844 175.681 176.600 -0.125 0.000 0.895 191 E CA -0.664 55.692 56.400 -0.073 0.000 0.767 191 E CB 1.321 31.025 29.700 0.007 0.000 1.248 191 E HN 0.343 nan 8.360 nan 0.000 0.440 192 F N 1.369 121.333 119.950 0.024 0.000 2.471 192 F HA 0.146 4.677 4.527 0.007 0.000 0.353 192 F C 1.453 177.257 175.800 0.008 0.000 1.113 192 F CA 0.129 58.143 58.000 0.024 0.000 1.262 192 F CB 0.358 39.364 39.000 0.010 0.000 1.146 192 F HN 0.450 nan 8.300 nan 0.000 0.578 193 I N 0.852 121.558 120.570 0.227 0.000 3.081 193 I HA -0.008 4.166 4.170 0.008 0.000 0.274 193 I C 0.361 176.536 176.117 0.097 0.000 1.178 193 I CA 0.582 61.951 61.300 0.115 0.000 1.460 193 I CB 0.003 38.047 38.000 0.074 0.000 1.137 193 I HN 0.602 nan 8.210 nan 0.000 0.443 194 E N 0.500 120.768 120.200 0.115 0.000 4.230 194 E HA 0.159 4.513 4.350 0.008 0.000 0.218 194 E C -0.441 176.151 176.600 -0.013 0.000 1.140 194 E CA -0.178 56.250 56.400 0.046 0.000 1.405 194 E CB 0.381 30.108 29.700 0.045 0.000 1.193 194 E HN 0.011 nan 8.360 nan 0.000 0.423 195 E N -0.842 119.310 120.200 -0.080 0.000 3.313 195 E HA -0.299 4.055 4.350 0.008 0.000 0.283 195 E C -0.019 176.412 176.600 -0.282 0.000 0.941 195 E CA 1.565 57.841 56.400 -0.208 0.000 0.907 195 E CB -1.527 28.104 29.700 -0.115 0.000 1.458 195 E HN 0.704 nan 8.360 nan 0.000 0.463 196 A N -1.516 121.187 122.820 -0.195 0.000 2.549 196 A HA 0.840 5.165 4.320 0.008 0.000 0.291 196 A C -1.133 176.553 177.584 0.169 0.000 1.034 196 A CA 0.031 52.006 52.037 -0.102 0.000 0.655 196 A CB 1.046 20.028 19.000 -0.031 0.000 1.299 196 A HN 0.724 nan 8.150 nan 0.000 0.427 197 A N -0.603 122.402 122.820 0.308 0.000 2.593 197 A HA 1.162 5.487 4.320 0.008 0.000 0.304 197 A C -0.375 177.394 177.584 0.308 0.000 1.233 197 A CA 0.019 52.249 52.037 0.321 0.000 0.661 197 A CB 0.530 19.775 19.000 0.409 0.000 1.338 197 A HN 2.809 nan 8.150 nan 0.000 0.495 198 A N -1.128 121.872 122.820 0.300 0.000 2.608 198 A HA 0.872 5.196 4.320 0.008 0.000 0.292 198 A C -1.030 176.743 177.584 0.315 0.000 1.066 198 A CA 0.109 52.319 52.037 0.289 0.000 0.676 198 A CB 0.652 19.738 19.000 0.144 0.000 1.277 198 A HN 2.317 nan 8.150 nan 0.000 0.413 199 F N -0.677 119.315 119.950 0.071 0.000 2.779 199 F HA 0.879 5.411 4.527 0.007 0.000 0.316 199 F C -0.484 175.370 175.800 0.090 0.000 1.164 199 F CA -0.188 57.804 58.000 -0.014 0.000 0.924 199 F CB 1.439 40.324 39.000 -0.193 0.000 1.348 199 F HN 1.274 nan 8.300 nan 0.000 0.467 200 S N 1.051 116.755 115.700 0.007 0.000 2.535 200 S HA 0.837 5.312 4.470 0.008 0.000 0.272 200 S C -1.417 173.333 174.600 0.251 0.000 1.149 200 S CA -0.662 57.500 58.200 -0.064 0.000 0.888 200 S CB 1.554 64.675 63.200 -0.132 0.000 1.110 200 S HN 1.697 nan 8.310 nan 0.000 0.463 201 F N -0.449 119.504 119.950 0.005 0.000 2.741 201 F HA 0.768 5.299 4.527 0.007 0.000 0.313 201 F C -0.870 174.965 175.800 0.058 0.000 1.153 201 F CA -1.030 57.010 58.000 0.066 0.000 0.931 201 F CB 0.746 39.839 39.000 0.155 0.000 1.335 201 F HN 0.396 nan 8.300 nan 0.000 0.460 202 D N 0.821 121.292 120.400 0.119 0.000 2.441 202 D HA 0.501 5.145 4.640 0.008 0.000 0.210 202 D C 0.003 176.352 176.300 0.081 0.000 1.102 202 D CA 0.665 54.668 54.000 0.004 0.000 0.840 202 D CB 1.436 42.251 40.800 0.025 0.000 0.990 202 D HN 0.803 nan 8.370 nan 0.000 0.505 203 A N -0.440 122.547 122.820 0.278 0.000 2.601 203 A HA 0.665 4.989 4.320 0.008 0.000 0.291 203 A C 0.140 177.970 177.584 0.410 0.000 1.075 203 A CA -0.093 52.107 52.037 0.272 0.000 0.671 203 A CB 1.082 20.181 19.000 0.165 0.000 1.277 203 A HN 0.321 nan 8.150 nan 0.000 0.417 207 A N 5.333 128.134 122.820 -0.032 0.000 2.260 207 A HA 0.817 5.141 4.320 0.008 0.000 0.314 207 A C -0.741 176.731 177.584 -0.188 0.000 1.257 207 A CA -0.568 51.345 52.037 -0.207 0.000 0.871 207 A CB 0.833 19.653 19.000 -0.300 0.000 1.166 207 A HN 0.456 nan 8.150 nan 0.000 0.522 208 V N 4.828 124.649 119.914 -0.154 0.000 2.364 208 V HA 0.315 4.440 4.120 0.008 0.000 0.272 208 V C -0.169 175.796 176.094 -0.214 0.000 1.036 208 V CA 0.028 62.176 62.300 -0.254 0.000 0.880 208 V CB 0.756 32.489 31.823 -0.151 0.000 0.991 208 V HN 0.710 nan 8.190 nan 0.000 0.460 209 I N 5.219 125.635 120.570 -0.256 0.000 2.410 209 I HA 0.411 4.586 4.170 0.008 0.000 0.286 209 I C -0.083 175.956 176.117 -0.130 0.000 1.009 209 I CA -0.499 60.704 61.300 -0.162 0.000 1.111 209 I CB 1.803 39.719 38.000 -0.140 0.000 1.262 209 I HN 0.564 nan 8.210 nan 0.000 0.443 210 Q N 4.196 123.969 119.800 -0.046 0.000 2.259 210 Q HA 0.624 4.968 4.340 0.008 0.000 0.246 210 Q C -0.509 175.516 176.000 0.042 0.000 0.920 210 Q CA -0.318 55.500 55.803 0.026 0.000 0.895 210 Q CB 1.952 30.765 28.738 0.125 0.000 1.220 210 Q HN 0.820 nan 8.270 nan 0.000 0.439 211 S N 0.559 116.315 115.700 0.094 0.000 2.611 211 S HA 0.756 5.231 4.470 0.008 0.000 0.268 211 S C -1.461 173.269 174.600 0.217 0.000 1.156 211 S CA -1.204 57.061 58.200 0.107 0.000 0.817 211 S CB 1.715 64.945 63.200 0.050 0.000 1.122 211 S HN 0.673 nan 8.310 nan 0.000 0.466 212 K N -0.332 120.179 120.400 0.185 0.000 2.533 212 K HA 0.674 4.998 4.320 0.008 0.000 0.284 212 K C -1.865 174.829 176.600 0.156 0.000 1.025 212 K CA -0.944 55.492 56.287 0.249 0.000 0.900 212 K CB 0.783 33.371 32.500 0.147 0.000 1.519 212 K HN 0.444 nan 8.250 nan 0.000 0.432 213 D N 0.538 121.038 120.400 0.167 0.000 2.478 213 D HA 0.303 4.948 4.640 0.008 0.000 0.263 213 D C -0.398 175.940 176.300 0.063 0.000 1.153 213 D CA -0.422 53.630 54.000 0.087 0.000 1.038 213 D CB 1.031 41.886 40.800 0.092 0.000 1.120 213 D HN 0.343 nan 8.370 nan 0.000 0.564 214 K N 0.000 120.424 120.400 0.040 0.000 2.780 214 K HA 0.000 4.325 4.320 0.008 0.000 0.191 214 K CA 0.000 56.305 56.287 0.031 0.000 0.838 214 K CB 0.000 32.510 32.500 0.017 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543