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 2pyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KQEVTQIPAA LSVPEGENLV LNcSFTDSAI YNLQWFRQDP GKGLTSLLLI DATA SEQUENCE QSSQREQTSG RLNASLDKSS GSSTLYIAAS QPGDSATYLc AVRPLLDGTY DATA SEQUENCE IPTFGRGTSL IVHPYIQNPD PAVYQLRDSK SSDKSVcLFT DFDSQTNVSQ DATA SEQUENCE SKDSDVYITD KCVLDMRSMD FKSNSAVAWS NKSDFAcANA FNNSIIPDTF DATA SEQUENCE FPSPE 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 Q N 2.423 122.236 119.800 0.022 0.000 2.348 2 Q HA -0.089 4.273 4.340 0.037 0.000 0.331 2 Q C -1.309 174.711 176.000 0.035 0.000 1.099 2 Q CA 1.356 57.178 55.803 0.032 0.000 1.021 2 Q CB 0.282 29.026 28.738 0.010 0.000 1.166 2 Q HN 0.436 nan 8.270 nan 0.000 0.393 3 E N 1.536 121.768 120.200 0.053 0.000 2.343 3 E HA 0.467 4.839 4.350 0.037 0.000 0.288 3 E C -1.651 174.992 176.600 0.071 0.000 0.907 3 E CA -0.917 55.512 56.400 0.050 0.000 0.792 3 E CB 1.126 30.850 29.700 0.039 0.000 1.275 3 E HN 0.335 nan 8.360 nan 0.000 0.402 4 V N 2.755 122.706 119.914 0.061 0.000 2.459 4 V HA 0.691 4.834 4.120 0.037 0.000 0.295 4 V C -0.711 175.416 176.094 0.056 0.000 1.029 4 V CA 0.205 62.549 62.300 0.074 0.000 0.874 4 V CB 1.688 33.531 31.823 0.033 0.000 0.985 4 V HN 0.884 nan 8.190 nan 0.000 0.438 5 T N 3.735 118.323 114.554 0.058 0.000 2.841 5 T HA 0.657 5.030 4.350 0.037 0.000 0.283 5 T C -0.783 173.951 174.700 0.057 0.000 1.000 5 T CA -0.721 61.410 62.100 0.050 0.000 0.977 5 T CB 1.725 70.616 68.868 0.039 0.000 0.979 5 T HN 0.740 nan 8.240 nan 0.000 0.446 6 Q N 2.276 122.117 119.800 0.068 0.000 2.337 6 Q HA 0.729 5.092 4.340 0.037 0.000 0.266 6 Q C -0.492 175.565 176.000 0.095 0.000 1.023 6 Q CA -0.986 54.874 55.803 0.097 0.000 0.829 6 Q CB 2.571 31.383 28.738 0.123 0.000 1.306 6 Q HN 0.881 nan 8.270 nan 0.000 0.449 7 I N -1.431 119.198 120.570 0.098 0.000 2.686 7 I HA 0.687 4.879 4.170 0.037 0.000 0.295 7 I C -2.857 173.304 176.117 0.075 0.000 1.114 7 I CA -2.900 58.446 61.300 0.076 0.000 1.038 7 I CB 2.149 40.179 38.000 0.051 0.000 1.238 7 I HN 0.331 nan 8.210 nan 0.000 0.420 8 P HA 0.322 nan 4.420 nan 0.000 0.276 8 P C 0.352 177.700 177.300 0.081 0.000 1.261 8 P CA -0.433 62.705 63.100 0.062 0.000 0.800 8 P CB 1.178 32.909 31.700 0.052 0.000 1.066 9 A N 0.379 123.243 122.820 0.073 0.000 1.968 9 A HA 0.360 4.702 4.320 0.037 0.000 0.217 9 A C 0.993 178.629 177.584 0.087 0.000 1.169 9 A CA 1.571 53.656 52.037 0.080 0.000 0.638 9 A CB -0.800 18.239 19.000 0.065 0.000 0.812 9 A HN 0.656 nan 8.150 nan 0.000 0.446 10 A N -0.882 121.985 122.820 0.078 0.000 2.427 10 A HA 0.625 4.967 4.320 0.037 0.000 0.298 10 A C -1.393 176.235 177.584 0.073 0.000 1.036 10 A CA -0.383 51.703 52.037 0.081 0.000 0.701 10 A CB 1.129 20.174 19.000 0.074 0.000 1.250 10 A HN 0.753 nan 8.150 nan 0.000 0.412 11 L N 1.870 123.137 121.223 0.073 0.000 2.381 11 L HA 0.815 5.178 4.340 0.037 0.000 0.274 11 L C -0.351 176.557 176.870 0.063 0.000 0.988 11 L CA -0.002 54.873 54.840 0.060 0.000 0.824 11 L CB 2.068 44.148 42.059 0.036 0.000 1.263 11 L HN 0.644 nan 8.230 nan 0.000 0.410 12 S N 4.073 119.826 115.700 0.088 0.000 2.498 12 S HA 0.863 5.356 4.470 0.037 0.000 0.317 12 S C -1.394 173.300 174.600 0.158 0.000 1.090 12 S CA -0.399 57.884 58.200 0.137 0.000 1.089 12 S CB 1.181 64.531 63.200 0.250 0.000 0.997 12 S HN 0.770 nan 8.310 nan 0.000 0.470 13 V N 6.113 126.121 119.914 0.158 0.000 3.012 13 V HA 0.752 4.894 4.120 0.037 0.000 0.307 13 V C -2.833 173.377 176.094 0.194 0.000 1.166 13 V CA -2.291 60.098 62.300 0.148 0.000 0.974 13 V CB 2.621 34.480 31.823 0.061 0.000 1.040 13 V HN 0.758 nan 8.190 nan 0.000 0.428 14 P HA 0.298 nan 4.420 nan 0.000 0.280 14 P C -0.879 176.480 177.300 0.099 0.000 1.244 14 P CA -0.205 62.987 63.100 0.153 0.000 0.784 14 P CB 0.368 32.139 31.700 0.117 0.000 0.913 15 E N 1.624 121.882 120.200 0.097 0.000 2.436 15 E HA 0.246 4.618 4.350 0.037 0.000 0.262 15 E C 0.839 177.451 176.600 0.019 0.000 1.063 15 E CA -0.105 56.325 56.400 0.050 0.000 0.944 15 E CB -0.433 29.297 29.700 0.050 0.000 0.950 15 E HN 0.707 nan 8.360 nan 0.000 0.444 16 G N 1.801 110.598 108.800 -0.005 0.000 2.279 16 G HA2 -0.283 3.699 3.960 0.037 0.000 0.223 16 G HA3 -0.283 3.699 3.960 0.037 0.000 0.223 16 G C -0.062 174.826 174.900 -0.020 0.000 1.015 16 G CA 0.151 45.234 45.100 -0.029 0.000 0.621 16 G HN 0.617 nan 8.290 nan 0.000 0.506 17 E N 1.416 121.613 120.200 -0.005 0.000 2.366 17 E HA 0.394 4.766 4.350 0.037 0.000 0.266 17 E C -0.170 176.425 176.600 -0.008 0.000 1.051 17 E CA -0.644 55.754 56.400 -0.002 0.000 0.884 17 E CB 0.441 30.148 29.700 0.012 0.000 1.006 17 E HN 0.319 nan 8.360 nan 0.000 0.417 18 N N 1.608 120.304 118.700 -0.007 0.000 2.513 18 N HA 0.293 5.055 4.740 0.037 0.000 0.274 18 N C -0.599 174.906 175.510 -0.007 0.000 1.189 18 N CA -0.046 53.000 53.050 -0.007 0.000 0.975 18 N CB 0.655 39.142 38.487 0.001 0.000 1.157 18 N HN 0.294 nan 8.380 nan 0.000 0.465 19 L N 0.454 121.662 121.223 -0.025 0.000 2.341 19 L HA 0.630 4.992 4.340 0.037 0.000 0.267 19 L C -0.658 176.170 176.870 -0.070 0.000 1.009 19 L CA -1.094 53.712 54.840 -0.056 0.000 0.819 19 L CB 2.039 44.030 42.059 -0.113 0.000 1.323 19 L HN 0.048 nan 8.230 nan 0.000 0.425 20 V N 3.522 123.381 119.914 -0.092 0.000 2.525 20 V HA 0.470 4.612 4.120 0.037 0.000 0.299 20 V C -0.360 175.623 176.094 -0.185 0.000 1.034 20 V CA -0.376 61.828 62.300 -0.161 0.000 0.863 20 V CB 2.048 33.827 31.823 -0.074 0.000 0.999 20 V HN 0.488 nan 8.190 nan 0.000 0.423 21 L N 4.638 125.692 121.223 -0.283 0.000 2.346 21 L HA 0.605 4.967 4.340 0.037 0.000 0.276 21 L C -0.269 176.573 176.870 -0.046 0.000 1.006 21 L CA -0.457 54.292 54.840 -0.152 0.000 0.817 21 L CB 2.029 43.955 42.059 -0.221 0.000 1.272 21 L HN 0.633 nan 8.230 nan 0.000 0.421 22 N N 1.498 120.258 118.700 0.100 0.000 2.361 22 N HA 0.552 5.314 4.740 0.037 0.000 0.302 22 N C -1.398 174.262 175.510 0.249 0.000 1.074 22 N CA -0.543 52.594 53.050 0.145 0.000 0.850 22 N CB 2.439 40.959 38.487 0.054 0.000 1.228 22 N HN 0.389 nan 8.380 nan 0.000 0.491 23 c N 2.368 121.114 118.600 0.243 0.000 2.442 23 c HA 0.511 5.103 4.570 0.037 0.000 0.335 23 c C -0.398 173.773 174.090 0.135 0.000 1.134 23 c CA -0.467 55.954 56.329 0.153 0.000 1.344 23 c CB -0.845 41.655 42.510 -0.016 0.000 1.956 23 c HN 0.811 nan 8.230 nan 0.000 0.438 24 S N 4.319 120.056 115.700 0.061 0.000 2.549 24 S HA 0.928 5.420 4.470 0.037 0.000 0.297 24 S C -0.836 173.781 174.600 0.028 0.000 1.115 24 S CA -0.515 57.637 58.200 -0.080 0.000 1.059 24 S CB 1.289 64.430 63.200 -0.099 0.000 1.046 24 S HN 0.938 nan 8.310 nan 0.000 0.506 25 F N -1.530 118.407 119.950 -0.021 0.000 2.569 25 F HA 0.645 5.195 4.527 0.039 0.000 0.312 25 F C 1.146 176.936 175.800 -0.017 0.000 1.109 25 F CA -1.063 56.920 58.000 -0.028 0.000 0.919 25 F CB 1.274 40.246 39.000 -0.047 0.000 1.211 25 F HN 0.533 nan 8.300 nan 0.000 0.446 26 T N -0.869 113.757 114.554 0.119 0.000 2.788 26 T HA -0.136 4.237 4.350 0.037 0.000 0.268 26 T C 0.104 174.855 174.700 0.085 0.000 1.044 26 T CA 1.804 63.937 62.100 0.055 0.000 1.139 26 T CB -0.457 68.439 68.868 0.047 0.000 0.867 26 T HN 0.666 nan 8.240 nan 0.000 0.454 27 D N 0.275 120.777 120.400 0.171 0.000 2.329 27 D HA 0.316 4.978 4.640 0.037 0.000 0.232 27 D C 1.193 177.656 176.300 0.273 0.000 1.088 27 D CA -0.073 54.018 54.000 0.152 0.000 0.835 27 D CB 1.583 42.437 40.800 0.091 0.000 1.078 27 D HN 0.260 nan 8.370 nan 0.000 0.495 28 S N 2.335 118.151 115.700 0.193 0.000 2.481 28 S HA -0.003 4.489 4.470 0.037 0.000 0.231 28 S C 1.202 175.900 174.600 0.163 0.000 0.996 28 S CA 0.096 58.440 58.200 0.240 0.000 0.942 28 S CB -0.023 63.243 63.200 0.111 0.000 0.768 28 S HN 0.468 nan 8.310 nan 0.000 0.520 29 A N 3.329 126.204 122.820 0.091 0.000 2.990 29 A HA 0.530 4.872 4.320 0.037 0.000 0.282 29 A C 0.380 177.970 177.584 0.010 0.000 1.688 29 A CA -0.702 51.358 52.037 0.038 0.000 1.391 29 A CB -0.916 18.098 19.000 0.022 0.000 1.112 29 A HN 0.645 nan 8.150 nan 0.000 0.588 30 I N -1.982 118.579 120.570 -0.015 0.000 2.646 30 I HA 0.378 4.570 4.170 0.037 0.000 0.299 30 I C 0.240 176.341 176.117 -0.028 0.000 1.036 30 I CA -0.982 60.278 61.300 -0.066 0.000 1.074 30 I CB 0.866 38.719 38.000 -0.244 0.000 1.258 30 I HN 0.486 nan 8.210 nan 0.000 0.430 31 Y N 5.383 125.630 120.300 -0.089 0.000 2.184 31 Y HA 0.084 4.655 4.550 0.036 0.000 0.290 31 Y C 0.733 176.598 175.900 -0.059 0.000 1.129 31 Y CA 1.694 59.762 58.100 -0.053 0.000 1.144 31 Y CB 0.415 38.858 38.460 -0.028 0.000 0.995 31 Y HN 0.825 nan 8.280 nan 0.000 0.513 32 N N -0.989 117.788 118.700 0.128 0.000 2.961 32 N HA 0.236 4.998 4.740 0.037 0.000 0.245 32 N C -2.340 173.113 175.510 -0.095 0.000 1.404 32 N CA -0.908 52.164 53.050 0.037 0.000 0.880 32 N CB 1.511 40.098 38.487 0.167 0.000 1.461 32 N HN 0.020 nan 8.380 nan 0.000 0.510 33 L N 0.743 121.898 121.223 -0.114 0.000 2.346 33 L HA 0.517 4.879 4.340 0.037 0.000 0.276 33 L C -1.038 175.745 176.870 -0.145 0.000 1.006 33 L CA -0.202 54.518 54.840 -0.200 0.000 0.817 33 L CB 1.588 43.541 42.059 -0.177 0.000 1.272 33 L HN 0.937 nan 8.230 nan 0.000 0.421 34 Q N 3.601 123.254 119.800 -0.245 0.000 2.331 34 Q HA 0.388 4.750 4.340 0.037 0.000 0.272 34 Q C -2.114 173.650 176.000 -0.394 0.000 1.062 34 Q CA -0.598 55.046 55.803 -0.266 0.000 0.806 34 Q CB 2.009 30.572 28.738 -0.292 0.000 1.312 34 Q HN 0.682 nan 8.270 nan 0.000 0.431 35 W N 3.263 124.370 121.300 -0.322 0.000 2.520 35 W HA 0.582 5.258 4.660 0.027 0.000 0.323 35 W C -0.856 175.453 176.519 -0.349 0.000 1.062 35 W CA -0.206 57.039 57.345 -0.167 0.000 1.215 35 W CB 1.010 30.462 29.460 -0.013 0.000 1.340 35 W HN 0.494 nan 8.180 nan 0.000 0.516 36 F N 1.428 121.590 119.950 0.354 0.000 2.611 36 F HA 0.617 5.153 4.527 0.015 0.000 0.324 36 F C 0.038 175.934 175.800 0.161 0.000 1.061 36 F CA -1.494 56.641 58.000 0.225 0.000 0.954 36 F CB 1.969 41.075 39.000 0.178 0.000 1.301 36 F HN 0.092 nan 8.300 nan 0.000 0.482 37 R N 1.768 122.408 120.500 0.233 0.000 2.561 37 R HA 0.448 4.810 4.340 0.037 0.000 0.297 37 R C -1.655 174.614 176.300 -0.052 0.000 0.969 37 R CA -0.577 55.465 56.100 -0.097 0.000 0.879 37 R CB 1.866 32.064 30.300 -0.170 0.000 1.178 37 R HN 0.834 nan 8.270 nan 0.000 0.445 38 Q N 3.464 123.184 119.800 -0.133 0.000 2.310 38 Q HA 0.278 4.640 4.340 0.037 0.000 0.270 38 Q C -1.532 174.414 176.000 -0.090 0.000 1.025 38 Q CA -0.840 54.916 55.803 -0.079 0.000 0.772 38 Q CB 1.829 30.531 28.738 -0.060 0.000 1.253 38 Q HN 0.574 nan 8.270 nan 0.000 0.450 39 D N 5.195 125.560 120.400 -0.059 0.000 2.175 39 D HA 0.361 5.023 4.640 0.037 0.000 0.248 39 D C -2.453 173.831 176.300 -0.026 0.000 1.047 39 D CA -1.625 52.350 54.000 -0.041 0.000 0.883 39 D CB 1.413 42.197 40.800 -0.026 0.000 1.180 39 D HN 0.336 nan 8.370 nan 0.000 0.438 40 P HA 0.111 nan 4.420 nan 0.000 0.261 40 P C 0.909 178.204 177.300 -0.009 0.000 1.173 40 P CA 0.635 63.731 63.100 -0.008 0.000 0.760 40 P CB 0.463 32.167 31.700 0.006 0.000 0.783 41 G N 1.177 109.969 108.800 -0.013 0.000 2.179 41 G HA2 -0.215 3.767 3.960 0.037 0.000 0.260 41 G HA3 -0.215 3.767 3.960 0.037 0.000 0.260 41 G C 0.238 175.127 174.900 -0.018 0.000 0.977 41 G CA 0.129 45.221 45.100 -0.013 0.000 0.641 41 G HN 0.516 nan 8.290 nan 0.000 0.533 42 K N -0.171 120.216 120.400 -0.022 0.000 2.331 42 K HA 0.745 5.087 4.320 0.037 0.000 0.238 42 K C 0.963 177.541 176.600 -0.036 0.000 1.058 42 K CA -0.077 56.196 56.287 -0.024 0.000 0.871 42 K CB 0.961 33.451 32.500 -0.017 0.000 1.292 42 K HN 0.306 nan 8.250 nan 0.000 0.470 43 G N 0.044 108.823 108.800 -0.033 0.000 2.531 43 G HA2 0.466 4.448 3.960 0.037 0.000 0.253 43 G HA3 0.466 4.448 3.960 0.037 0.000 0.253 43 G C -0.927 173.946 174.900 -0.043 0.000 1.439 43 G CA -0.426 44.644 45.100 -0.050 0.000 1.056 43 G HN 0.168 nan 8.290 nan 0.000 0.555 44 L N 0.186 121.377 121.223 -0.054 0.000 2.282 44 L HA 0.426 4.788 4.340 0.037 0.000 0.288 44 L C 0.367 177.326 176.870 0.148 0.000 1.033 44 L CA -0.133 54.705 54.840 -0.002 0.000 0.807 44 L CB 1.675 43.612 42.059 -0.202 0.000 1.209 44 L HN 0.264 nan 8.230 nan 0.000 0.423 45 T N 1.368 116.044 114.554 0.204 0.000 2.767 45 T HA 0.267 4.639 4.350 0.037 0.000 0.284 45 T C 0.213 175.087 174.700 0.290 0.000 0.973 45 T CA -0.400 61.824 62.100 0.206 0.000 0.996 45 T CB 1.261 70.191 68.868 0.104 0.000 0.927 45 T HN 0.545 nan 8.240 nan 0.000 0.456 46 S N 3.003 118.843 115.700 0.234 0.000 2.533 46 S HA 0.270 4.762 4.470 0.037 0.000 0.282 46 S C 1.005 175.608 174.600 0.005 0.000 1.304 46 S CA -0.561 57.644 58.200 0.007 0.000 1.063 46 S CB -0.020 63.175 63.200 -0.008 0.000 0.881 46 S HN 0.607 nan 8.310 nan 0.000 0.493 47 L N 4.044 125.251 121.223 -0.027 0.000 2.356 47 L HA 0.477 4.839 4.340 0.037 0.000 0.193 47 L C -0.123 176.760 176.870 0.022 0.000 1.087 47 L CA 0.261 55.128 54.840 0.046 0.000 0.817 47 L CB -0.045 42.091 42.059 0.128 0.000 1.035 47 L HN 0.478 nan 8.230 nan 0.000 0.482 48 L N -0.062 121.176 121.223 0.025 0.000 2.465 48 L HA 0.513 4.875 4.340 0.037 0.000 0.257 48 L C -1.399 175.485 176.870 0.023 0.000 0.988 48 L CA -0.401 54.462 54.840 0.039 0.000 0.827 48 L CB 3.282 45.385 42.059 0.073 0.000 1.397 48 L HN -0.047 nan 8.230 nan 0.000 0.410 49 L N 3.052 124.287 121.223 0.020 0.000 2.406 49 L HA 0.643 5.005 4.340 0.037 0.000 0.272 49 L C -1.411 175.483 176.870 0.041 0.000 0.980 49 L CA -0.309 54.536 54.840 0.008 0.000 0.831 49 L CB 1.706 43.760 42.059 -0.008 0.000 1.253 49 L HN 0.507 nan 8.230 nan 0.000 0.406 50 I N 4.591 125.190 120.570 0.047 0.000 2.378 50 I HA 0.331 4.523 4.170 0.037 0.000 0.291 50 I C -0.209 175.923 176.117 0.024 0.000 0.992 50 I CA -0.816 60.513 61.300 0.049 0.000 1.154 50 I CB 1.708 39.757 38.000 0.080 0.000 1.315 50 I HN 0.566 nan 8.210 nan 0.000 0.448 51 Q N 2.973 122.780 119.800 0.012 0.000 2.417 51 Q HA 0.100 4.463 4.340 0.037 0.000 0.241 51 Q C 1.224 177.182 176.000 -0.070 0.000 1.008 51 Q CA 0.041 55.822 55.803 -0.037 0.000 0.901 51 Q CB 1.179 29.886 28.738 -0.052 0.000 1.259 51 Q HN 0.762 nan 8.270 nan 0.000 0.489 52 S N 1.067 116.675 115.700 -0.154 0.000 2.359 52 S HA -0.124 4.368 4.470 0.037 0.000 0.222 52 S C 0.692 175.251 174.600 -0.068 0.000 1.038 52 S CA 1.532 59.662 58.200 -0.117 0.000 1.051 52 S CB 0.085 63.172 63.200 -0.187 0.000 0.944 52 S HN 0.545 nan 8.310 nan 0.000 0.433 53 S N 1.567 117.212 115.700 -0.093 0.000 3.700 53 S HA 0.389 4.881 4.470 0.037 0.000 0.192 53 S C 0.251 174.832 174.600 -0.032 0.000 1.430 53 S CA -0.553 57.615 58.200 -0.053 0.000 0.999 53 S CB 0.560 63.723 63.200 -0.061 0.000 1.411 53 S HN 0.416 nan 8.310 nan 0.000 0.491 54 Q N 0.464 120.257 119.800 -0.012 0.000 2.427 54 Q HA 0.280 4.642 4.340 0.037 0.000 0.249 54 Q C 1.265 177.276 176.000 0.018 0.000 0.783 54 Q CA 0.101 55.905 55.803 0.002 0.000 0.978 54 Q CB 0.156 28.897 28.738 0.005 0.000 1.273 54 Q HN 0.588 nan 8.270 nan 0.000 0.524 55 R N 0.108 120.627 120.500 0.031 0.000 1.234 55 R HA -0.229 4.133 4.340 0.037 0.000 0.032 55 R C -0.138 176.199 176.300 0.063 0.000 0.957 55 R CA 1.971 58.099 56.100 0.047 0.000 1.983 55 R CB -0.985 29.334 30.300 0.033 0.000 0.180 55 R HN 0.190 nan 8.270 nan 0.000 0.729 56 E N 0.703 120.932 120.200 0.049 0.000 2.263 56 E HA 0.565 4.937 4.350 0.037 0.000 0.264 56 E C -1.755 174.873 176.600 0.046 0.000 0.923 56 E CA -0.539 55.894 56.400 0.054 0.000 0.802 56 E CB 1.775 31.495 29.700 0.033 0.000 1.228 56 E HN 0.268 nan 8.360 nan 0.000 0.417 57 Q N 1.020 120.850 119.800 0.050 0.000 2.313 57 Q HA 0.416 4.778 4.340 0.037 0.000 0.255 57 Q C -1.714 174.305 176.000 0.031 0.000 0.944 57 Q CA -0.336 55.491 55.803 0.040 0.000 0.881 57 Q CB 1.751 30.519 28.738 0.051 0.000 1.375 57 Q HN 0.577 nan 8.270 nan 0.000 0.422 58 T N 1.561 116.126 114.554 0.018 0.000 2.940 58 T HA 0.774 5.146 4.350 0.037 0.000 0.288 58 T C -0.732 173.972 174.700 0.007 0.000 1.033 58 T CA -0.640 61.465 62.100 0.008 0.000 1.033 58 T CB 1.501 70.369 68.868 -0.001 0.000 1.079 58 T HN 0.384 nan 8.240 nan 0.000 0.496 59 S N 0.693 116.394 115.700 0.002 0.000 2.787 59 S HA 0.502 4.994 4.470 0.037 0.000 0.140 59 S C 0.590 175.191 174.600 0.002 0.000 1.240 59 S CA 0.433 58.636 58.200 0.005 0.000 1.163 59 S CB -0.854 62.351 63.200 0.010 0.000 1.652 59 S HN 1.383 nan 8.310 nan 0.000 0.443 60 G N 4.069 112.868 108.800 -0.001 0.000 2.609 60 G HA2 -0.314 3.668 3.960 0.037 0.000 0.288 60 G HA3 -0.314 3.668 3.960 0.037 0.000 0.288 60 G C 0.608 175.502 174.900 -0.010 0.000 1.211 60 G CA 0.385 45.483 45.100 -0.003 0.000 0.963 60 G HN 0.619 nan 8.290 nan 0.000 0.541 61 R N 0.214 120.709 120.500 -0.009 0.000 2.276 61 R HA 0.331 4.694 4.340 0.037 0.000 0.196 61 R C 0.770 177.057 176.300 -0.021 0.000 0.961 61 R CA 0.052 56.143 56.100 -0.016 0.000 1.024 61 R CB -0.024 30.267 30.300 -0.014 0.000 0.940 61 R HN 0.375 nan 8.270 nan 0.000 0.480 62 L N 2.469 123.679 121.223 -0.021 0.000 2.278 62 L HA 0.229 4.592 4.340 0.037 0.000 0.287 62 L C -0.672 176.183 176.870 -0.025 0.000 1.072 62 L CA -0.393 54.422 54.840 -0.041 0.000 0.819 62 L CB 0.729 42.764 42.059 -0.040 0.000 1.176 62 L HN 0.002 nan 8.230 nan 0.000 0.435 63 N N 3.045 121.743 118.700 -0.003 0.000 2.346 63 N HA 0.666 5.428 4.740 0.037 0.000 0.289 63 N C -0.937 174.632 175.510 0.099 0.000 1.027 63 N CA -0.413 52.667 53.050 0.051 0.000 0.864 63 N CB 2.358 40.874 38.487 0.048 0.000 1.370 63 N HN 0.591 nan 8.380 nan 0.000 0.481 64 A N 0.969 123.828 122.820 0.066 0.000 2.343 64 A HA 0.810 5.152 4.320 0.037 0.000 0.316 64 A C -0.389 177.284 177.584 0.148 0.000 1.104 64 A CA -0.475 51.594 52.037 0.053 0.000 0.768 64 A CB 0.855 19.865 19.000 0.015 0.000 1.213 64 A HN 0.464 nan 8.150 nan 0.000 0.456 65 S N 0.592 116.405 115.700 0.188 0.000 2.648 65 S HA 0.827 5.319 4.470 0.037 0.000 0.305 65 S C -0.954 173.754 174.600 0.180 0.000 1.094 65 S CA -0.570 57.746 58.200 0.193 0.000 0.983 65 S CB 1.549 64.909 63.200 0.267 0.000 1.101 65 S HN 0.853 nan 8.310 nan 0.000 0.514 66 L N 1.764 123.080 121.223 0.155 0.000 2.562 66 L HA 0.500 4.862 4.340 0.037 0.000 0.266 66 L C -2.087 174.862 176.870 0.131 0.000 0.949 66 L CA -0.556 54.387 54.840 0.172 0.000 0.879 66 L CB 1.754 43.918 42.059 0.176 0.000 1.278 66 L HN 0.502 nan 8.230 nan 0.000 0.404 67 D N 4.673 125.142 120.400 0.114 0.000 2.472 67 D HA 0.178 4.840 4.640 0.037 0.000 0.234 67 D C 0.805 177.144 176.300 0.066 0.000 1.088 67 D CA -0.354 53.684 54.000 0.064 0.000 0.882 67 D CB 1.691 42.506 40.800 0.025 0.000 1.037 67 D HN 0.556 nan 8.370 nan 0.000 0.520 68 K N 0.293 120.753 120.400 0.101 0.000 2.057 68 K HA -0.190 4.152 4.320 0.037 0.000 0.207 68 K C 1.629 178.267 176.600 0.063 0.000 1.049 68 K CA 1.379 57.747 56.287 0.136 0.000 0.931 68 K CB -0.195 32.371 32.500 0.109 0.000 0.714 68 K HN 0.227 nan 8.250 nan 0.000 0.440 69 S N 1.811 117.527 115.700 0.026 0.000 2.353 69 S HA -0.240 4.252 4.470 0.037 0.000 0.222 69 S C 2.369 176.951 174.600 -0.031 0.000 1.035 69 S CA 1.750 59.952 58.200 0.003 0.000 1.025 69 S CB -0.931 62.270 63.200 0.001 0.000 0.902 69 S HN 0.591 nan 8.310 nan 0.000 0.440 70 S N 1.144 116.811 115.700 -0.056 0.000 2.406 70 S HA 0.318 4.810 4.470 0.037 0.000 0.228 70 S C 1.630 176.108 174.600 -0.203 0.000 1.020 70 S CA 0.638 58.779 58.200 -0.099 0.000 0.965 70 S CB -1.168 61.981 63.200 -0.085 0.000 0.798 70 S HN 1.863 nan 8.310 nan 0.000 0.488 71 G N 0.832 109.445 108.800 -0.312 0.000 2.325 71 G HA2 -0.033 3.949 3.960 0.037 0.000 0.248 71 G HA3 -0.033 3.949 3.960 0.037 0.000 0.248 71 G C -0.112 173.970 174.900 -1.365 0.000 1.108 71 G CA 0.055 44.672 45.100 -0.805 0.000 0.881 71 G HN 1.665 nan 8.290 nan 0.000 0.494 72 S N -1.734 113.460 115.700 -0.844 0.000 2.547 72 S HA 0.900 5.392 4.470 0.037 0.000 0.270 72 S C -0.456 174.150 174.600 0.010 0.000 1.150 72 S CA 0.287 58.219 58.200 -0.446 0.000 0.850 72 S CB 2.198 65.257 63.200 -0.234 0.000 1.118 72 S HN 1.928 nan 8.310 nan 0.000 0.461 73 S N 0.547 116.369 115.700 0.203 0.000 2.599 73 S HA 0.910 5.402 4.470 0.037 0.000 0.294 73 S C -0.908 173.832 174.600 0.233 0.000 1.094 73 S CA -0.775 57.593 58.200 0.280 0.000 0.931 73 S CB 1.729 65.184 63.200 0.424 0.000 1.093 73 S HN 0.892 nan 8.310 nan 0.000 0.488 74 T N 1.989 116.604 114.554 0.103 0.000 2.921 74 T HA 0.506 4.878 4.350 0.037 0.000 0.297 74 T C -1.366 173.038 174.700 -0.494 0.000 1.013 74 T CA -0.463 61.511 62.100 -0.208 0.000 0.990 74 T CB 1.272 69.846 68.868 -0.490 0.000 1.023 74 T HN 0.644 nan 8.240 nan 0.000 0.447 75 L N 4.244 125.038 121.223 -0.715 0.000 2.264 75 L HA 0.555 4.917 4.340 0.037 0.000 0.289 75 L C -1.564 174.881 176.870 -0.709 0.000 1.044 75 L CA -0.501 53.782 54.840 -0.927 0.000 0.807 75 L CB 0.043 41.118 42.059 -1.641 0.000 1.192 75 L HN 0.608 nan 8.230 nan 0.000 0.425 76 Y N 5.837 125.958 120.300 -0.298 0.000 2.331 76 Y HA 0.529 5.100 4.550 0.035 0.000 0.338 76 Y C -0.004 175.770 175.900 -0.210 0.000 0.976 76 Y CA -0.562 57.413 58.100 -0.208 0.000 1.137 76 Y CB 1.151 39.532 38.460 -0.133 0.000 1.172 76 Y HN 0.389 nan 8.280 nan 0.000 0.478 77 I N 3.897 124.423 120.570 -0.074 0.000 2.359 77 I HA 0.476 4.669 4.170 0.037 0.000 0.284 77 I C 0.014 176.106 176.117 -0.042 0.000 1.018 77 I CA -0.748 60.495 61.300 -0.094 0.000 1.173 77 I CB 0.961 38.856 38.000 -0.175 0.000 1.326 77 I HN 0.686 nan 8.210 nan 0.000 0.462 78 A N 5.068 127.873 122.820 -0.026 0.000 2.371 78 A HA 0.653 4.995 4.320 0.037 0.000 0.257 78 A C 1.030 178.599 177.584 -0.025 0.000 1.089 78 A CA 0.118 52.141 52.037 -0.023 0.000 0.794 78 A CB 0.386 19.370 19.000 -0.028 0.000 1.029 78 A HN 1.256 nan 8.150 nan 0.000 0.488 79 A N 2.030 124.836 122.820 -0.024 0.000 1.999 79 A HA 0.052 4.394 4.320 0.037 0.000 0.261 79 A C 0.884 178.457 177.584 -0.018 0.000 1.316 79 A CA 0.724 52.748 52.037 -0.023 0.000 0.752 79 A CB -2.340 16.645 19.000 -0.025 0.000 1.166 79 A HN 2.364 nan 8.150 nan 0.000 0.311 80 S N 0.734 116.423 115.700 -0.018 0.000 2.580 80 S HA 0.514 5.006 4.470 0.037 0.000 0.266 80 S C 0.031 174.630 174.600 -0.001 0.000 1.354 80 S CA 0.390 58.582 58.200 -0.014 0.000 1.008 80 S CB 0.935 64.122 63.200 -0.020 0.000 0.898 80 S HN 0.871 nan 8.310 nan 0.000 0.555 81 Q N -0.032 119.772 119.800 0.007 0.000 2.462 81 Q HA 0.328 4.690 4.340 0.037 0.000 0.285 81 Q C -2.406 173.604 176.000 0.016 0.000 1.035 81 Q CA -2.217 53.594 55.803 0.013 0.000 0.799 81 Q CB 1.955 30.700 28.738 0.012 0.000 1.452 81 Q HN 0.299 nan 8.270 nan 0.000 0.404 82 P HA -0.196 nan 4.420 nan 0.000 0.219 82 P C 1.024 178.334 177.300 0.016 0.000 1.144 82 P CA 1.669 64.771 63.100 0.005 0.000 0.806 82 P CB 0.048 31.748 31.700 0.001 0.000 0.771 83 G N -0.639 108.176 108.800 0.024 0.000 2.509 83 G HA2 -0.178 3.805 3.960 0.037 0.000 0.218 83 G HA3 -0.178 3.805 3.960 0.037 0.000 0.218 83 G C 0.992 175.928 174.900 0.061 0.000 1.124 83 G CA 0.409 45.529 45.100 0.034 0.000 0.776 83 G HN 0.208 nan 8.290 nan 0.000 0.547 84 D N 0.519 120.966 120.400 0.078 0.000 2.355 84 D HA 0.055 4.717 4.640 0.037 0.000 0.218 84 D C 0.926 177.357 176.300 0.218 0.000 1.004 84 D CA 0.170 54.265 54.000 0.157 0.000 0.880 84 D CB 0.193 41.054 40.800 0.103 0.000 0.911 84 D HN 0.071 nan 8.370 nan 0.000 0.528 85 S N 0.755 116.524 115.700 0.115 0.000 2.509 85 S HA 0.444 4.936 4.470 0.037 0.000 0.287 85 S C 0.365 175.020 174.600 0.091 0.000 1.248 85 S CA -0.182 58.079 58.200 0.100 0.000 1.089 85 S CB 0.772 63.988 63.200 0.027 0.000 0.900 85 S HN 0.372 nan 8.310 nan 0.000 0.496 86 A N 3.416 126.310 122.820 0.124 0.000 2.415 86 A HA 0.610 4.952 4.320 0.037 0.000 0.294 86 A C -0.672 176.911 177.584 -0.001 0.000 1.019 86 A CA -0.982 51.041 52.037 -0.023 0.000 0.603 86 A CB 0.366 19.235 19.000 -0.219 0.000 1.382 86 A HN 0.485 nan 8.150 nan 0.000 0.483 87 T N 1.138 115.633 114.554 -0.097 0.000 2.799 87 T HA 0.605 4.978 4.350 0.037 0.000 0.286 87 T C -1.329 173.307 174.700 -0.107 0.000 0.973 87 T CA 0.473 62.584 62.100 0.018 0.000 1.035 87 T CB 0.119 69.005 68.868 0.030 0.000 0.932 87 T HN 0.345 nan 8.240 nan 0.000 0.469 88 Y N 2.554 122.966 120.300 0.187 0.000 2.335 88 Y HA 0.585 5.159 4.550 0.039 0.000 0.338 88 Y C -0.006 176.097 175.900 0.340 0.000 0.977 88 Y CA -1.019 57.262 58.100 0.302 0.000 1.114 88 Y CB 1.004 39.654 38.460 0.317 0.000 1.182 88 Y HN 0.380 nan 8.280 nan 0.000 0.463 89 L N 4.262 125.758 121.223 0.454 0.000 2.365 89 L HA 0.666 5.028 4.340 0.037 0.000 0.273 89 L C -0.582 176.375 176.870 0.146 0.000 1.000 89 L CA -0.899 54.124 54.840 0.305 0.000 0.819 89 L CB 1.678 43.939 42.059 0.337 0.000 1.284 89 L HN 0.779 nan 8.230 nan 0.000 0.418 90 c N 1.842 120.274 118.600 -0.280 0.000 2.529 90 c HA 1.004 5.596 4.570 0.037 0.000 0.329 90 c C -0.072 173.774 174.090 -0.407 0.000 1.194 90 c CA -0.362 55.515 56.329 -0.754 0.000 1.779 90 c CB 1.048 42.662 42.510 -1.493 0.000 2.322 90 c HN 0.967 nan 8.230 nan 0.000 0.500 91 A N 2.763 125.297 122.820 -0.477 0.000 2.515 91 A HA 0.861 5.204 4.320 0.037 0.000 0.298 91 A C -0.554 176.737 177.584 -0.487 0.000 1.059 91 A CA -0.026 51.618 52.037 -0.655 0.000 0.698 91 A CB 1.395 19.635 19.000 -1.266 0.000 1.289 91 A HN 2.377 nan 8.150 nan 0.000 0.404 92 V N -0.730 118.915 119.914 -0.448 0.000 2.864 92 V HA 0.851 4.994 4.120 0.037 0.000 0.314 92 V C -0.457 175.479 176.094 -0.263 0.000 1.073 92 V CA -1.011 61.053 62.300 -0.395 0.000 0.956 92 V CB 1.785 33.267 31.823 -0.569 0.000 1.023 92 V HN 0.917 nan 8.190 nan 0.000 0.435 93 R N 2.575 122.969 120.500 -0.177 0.000 2.670 93 R HA 0.574 4.936 4.340 0.037 0.000 0.289 93 R C -2.880 173.390 176.300 -0.050 0.000 0.965 93 R CA -2.048 54.003 56.100 -0.081 0.000 0.899 93 R CB 2.533 32.822 30.300 -0.018 0.000 1.173 93 R HN 0.541 nan 8.270 nan 0.000 0.456 94 P HA -0.035 nan 4.420 nan 0.000 0.267 94 P C 0.200 177.488 177.300 -0.021 0.000 1.205 94 P CA -0.088 62.978 63.100 -0.057 0.000 0.765 94 P CB 0.591 32.234 31.700 -0.096 0.000 0.828 95 L N 5.066 126.305 121.223 0.026 0.000 2.313 95 L HA -0.043 4.319 4.340 0.037 0.000 0.214 95 L C 1.787 178.674 176.870 0.028 0.000 1.119 95 L CA 1.216 56.118 54.840 0.103 0.000 0.809 95 L CB -1.300 40.789 42.059 0.049 0.000 0.933 95 L HN 0.224 nan 8.230 nan 0.000 0.449 96 L N 0.371 121.569 121.223 -0.042 0.000 1.997 96 L HA -0.238 4.124 4.340 0.037 0.000 0.227 96 L C -0.149 176.655 176.870 -0.111 0.000 1.087 96 L CA 2.034 56.831 54.840 -0.072 0.000 0.797 96 L CB -0.491 41.513 42.059 -0.092 0.000 0.902 96 L HN 0.609 nan 8.230 nan 0.000 0.441 97 D N -3.667 116.580 120.400 -0.255 0.000 10.674 97 D HA 0.198 4.860 4.640 0.037 0.000 0.314 97 D C 0.480 176.596 176.300 -0.307 0.000 3.155 97 D CA 1.375 55.160 54.000 -0.358 0.000 2.814 97 D CB -1.184 39.548 40.800 -0.112 0.000 1.233 97 D HN 0.831 nan 8.370 nan 0.000 0.952 98 G N -0.140 108.467 108.800 -0.321 0.000 2.199 98 G HA2 -0.191 3.791 3.960 0.037 0.000 0.254 98 G HA3 -0.191 3.791 3.960 0.037 0.000 0.254 98 G C 0.242 175.062 174.900 -0.135 0.000 0.982 98 G CA 0.865 45.909 45.100 -0.093 0.000 0.632 98 G HN 0.952 nan 8.290 nan 0.000 0.529 99 T N -0.619 113.699 114.554 -0.392 0.000 3.109 99 T HA 0.545 4.917 4.350 0.037 0.000 0.311 99 T C -0.573 173.836 174.700 -0.485 0.000 1.011 99 T CA -0.384 61.563 62.100 -0.255 0.000 1.026 99 T CB 1.325 70.097 68.868 -0.160 0.000 1.047 99 T HN 0.203 nan 8.240 nan 0.000 0.448 100 Y N 0.991 121.273 120.300 -0.029 0.000 2.675 100 Y HA 0.445 5.017 4.550 0.038 0.000 0.248 100 Y C 0.662 176.542 175.900 -0.033 0.000 1.161 100 Y CA -0.678 57.395 58.100 -0.045 0.000 1.203 100 Y CB 0.202 38.627 38.460 -0.058 0.000 1.262 100 Y HN 0.534 nan 8.280 nan 0.000 0.544 101 I N 5.360 125.974 120.570 0.074 0.000 2.494 101 I HA 0.073 4.265 4.170 0.037 0.000 0.289 101 I C -2.022 174.106 176.117 0.018 0.000 1.106 101 I CA -1.562 59.770 61.300 0.053 0.000 1.369 101 I CB 0.402 38.425 38.000 0.037 0.000 1.410 101 I HN -0.047 nan 8.210 nan 0.000 0.523 102 P HA 0.279 nan 4.420 nan 0.000 0.278 102 P C -0.722 176.541 177.300 -0.061 0.000 1.266 102 P CA -0.419 62.639 63.100 -0.069 0.000 0.807 102 P CB 0.998 32.625 31.700 -0.122 0.000 1.094 103 T N 0.988 115.441 114.554 -0.169 0.000 2.841 103 T HA 0.507 4.880 4.350 0.037 0.000 0.285 103 T C -0.515 174.060 174.700 -0.208 0.000 0.991 103 T CA -0.034 62.016 62.100 -0.083 0.000 0.966 103 T CB 0.121 68.960 68.868 -0.049 0.000 0.962 103 T HN 0.102 nan 8.240 nan 0.000 0.438 104 F N 1.287 121.216 119.950 -0.036 0.000 2.399 104 F HA 0.650 5.195 4.527 0.029 0.000 0.328 104 F C 1.266 177.047 175.800 -0.031 0.000 1.084 104 F CA -0.392 57.583 58.000 -0.042 0.000 1.053 104 F CB 1.174 40.142 39.000 -0.053 0.000 1.209 104 F HN 0.666 nan 8.300 nan 0.000 0.502 105 G N 1.095 109.978 108.800 0.139 0.000 2.535 105 G HA2 0.293 4.275 3.960 0.037 0.000 0.303 105 G HA3 0.293 4.275 3.960 0.037 0.000 0.303 105 G C 0.552 175.521 174.900 0.115 0.000 1.237 105 G CA -0.628 44.525 45.100 0.087 0.000 0.986 105 G HN 0.497 nan 8.290 nan 0.000 0.494 106 R N -0.222 120.330 120.500 0.086 0.000 2.236 106 R HA 0.180 4.542 4.340 0.037 0.000 0.208 106 R C 1.381 177.736 176.300 0.092 0.000 1.036 106 R CA 0.527 56.673 56.100 0.076 0.000 1.001 106 R CB -0.968 29.369 30.300 0.061 0.000 0.896 106 R HN 1.193 nan 8.270 nan 0.000 0.464 107 G N 0.174 109.045 108.800 0.119 0.000 2.730 107 G HA2 -0.216 3.766 3.960 0.037 0.000 0.686 107 G HA3 -0.216 3.766 3.960 0.037 0.000 0.686 107 G C -0.809 174.194 174.900 0.173 0.000 1.343 107 G CA -0.475 44.723 45.100 0.164 0.000 0.826 107 G HN 0.102 nan 8.290 nan 0.000 0.582 108 T N 0.791 115.490 114.554 0.242 0.000 2.770 108 T HA 0.577 4.949 4.350 0.037 0.000 0.283 108 T C 0.452 175.296 174.700 0.240 0.000 0.988 108 T CA 0.400 62.631 62.100 0.219 0.000 0.957 108 T CB 1.511 70.515 68.868 0.227 0.000 0.930 108 T HN 1.176 nan 8.240 nan 0.000 0.443 109 S N 3.850 119.650 115.700 0.168 0.000 2.416 109 S HA 0.432 4.925 4.470 0.037 0.000 0.287 109 S C -0.263 174.428 174.600 0.153 0.000 1.139 109 S CA -0.796 57.496 58.200 0.153 0.000 1.058 109 S CB -0.379 62.883 63.200 0.103 0.000 0.967 109 S HN 0.520 nan 8.310 nan 0.000 0.495 110 L N 6.539 127.888 121.223 0.209 0.000 2.334 110 L HA 0.731 5.093 4.340 0.037 0.000 0.275 110 L C -0.983 175.941 176.870 0.090 0.000 1.036 110 L CA -0.294 54.637 54.840 0.151 0.000 0.807 110 L CB 1.269 43.440 42.059 0.186 0.000 1.231 110 L HN 0.683 nan 8.230 nan 0.000 0.438 111 I N 5.275 125.847 120.570 0.004 0.000 2.529 111 I HA 0.281 4.473 4.170 0.037 0.000 0.284 111 I C -1.170 174.824 176.117 -0.204 0.000 1.088 111 I CA -0.680 60.553 61.300 -0.111 0.000 1.062 111 I CB 2.035 39.926 38.000 -0.181 0.000 1.218 111 I HN 0.208 nan 8.210 nan 0.000 0.442 112 V N 5.601 125.423 119.914 -0.153 0.000 2.333 112 V HA 0.306 4.448 4.120 0.037 0.000 0.274 112 V C 0.236 176.247 176.094 -0.138 0.000 1.028 112 V CA -0.594 61.645 62.300 -0.102 0.000 0.851 112 V CB 0.693 32.504 31.823 -0.019 0.000 1.000 112 V HN 0.540 nan 8.190 nan 0.000 0.456 113 H N 6.268 125.364 119.070 0.044 0.000 2.629 113 H HA 0.287 4.866 4.556 0.039 0.000 0.357 113 H C -2.221 173.124 175.328 0.028 0.000 1.121 113 H CA -1.633 54.437 56.048 0.036 0.000 1.406 113 H CB 1.556 31.346 29.762 0.046 0.000 1.456 113 H HN 0.404 nan 8.280 nan 0.000 0.579 114 P HA 0.005 nan 4.420 nan 0.000 0.277 114 P C -0.708 176.636 177.300 0.073 0.000 1.240 114 P CA -0.360 62.776 63.100 0.059 0.000 0.798 114 P CB 0.700 32.383 31.700 -0.029 0.000 0.979 115 Y N 3.255 123.530 120.300 -0.041 0.000 2.404 115 Y HA 0.254 4.826 4.550 0.036 0.000 0.344 115 Y C -0.114 175.732 175.900 -0.090 0.000 0.995 115 Y CA -0.488 57.584 58.100 -0.046 0.000 1.201 115 Y CB 0.035 38.475 38.460 -0.034 0.000 1.151 115 Y HN 0.124 nan 8.280 nan 0.000 0.517 116 I N 7.810 128.027 120.570 -0.589 0.000 2.282 116 I HA 0.073 4.266 4.170 0.037 0.000 0.290 116 I C 1.159 176.809 176.117 -0.779 0.000 1.090 116 I CA 0.010 60.983 61.300 -0.545 0.000 1.231 116 I CB 0.807 38.593 38.000 -0.357 0.000 1.434 116 I HN 0.837 nan 8.210 nan 0.000 0.487 117 Q N 5.072 124.453 119.800 -0.698 0.000 2.096 117 Q HA -0.116 4.246 4.340 0.037 0.000 0.204 117 Q C -0.081 175.793 176.000 -0.209 0.000 0.982 117 Q CA 1.537 57.075 55.803 -0.441 0.000 0.850 117 Q CB 0.386 29.112 28.738 -0.020 0.000 0.901 117 Q HN 0.540 nan 8.270 nan 0.000 0.422 118 N N 1.551 120.167 118.700 -0.141 0.000 2.746 118 N HA 0.321 5.083 4.740 0.037 0.000 0.250 118 N C -2.712 172.762 175.510 -0.061 0.000 1.146 118 N CA -1.258 51.756 53.050 -0.060 0.000 0.828 118 N CB 1.632 40.127 38.487 0.013 0.000 1.158 118 N HN 0.125 nan 8.380 nan 0.000 0.519 119 P HA 0.151 nan 4.420 nan 0.000 0.268 119 P C -0.343 176.945 177.300 -0.019 0.000 1.204 119 P CA 0.139 63.199 63.100 -0.066 0.000 0.768 119 P CB 0.797 32.465 31.700 -0.054 0.000 0.842 120 D N 2.809 123.204 120.400 -0.008 0.000 2.846 120 D HA 0.173 4.835 4.640 0.037 0.000 0.279 120 D C -2.582 173.729 176.300 0.018 0.000 1.222 120 D CA -2.113 51.897 54.000 0.016 0.000 0.769 120 D CB 0.310 41.134 40.800 0.039 0.000 1.299 120 D HN 0.112 nan 8.370 nan 0.000 0.537 121 P HA 0.375 nan 4.420 nan 0.000 0.265 121 P C -0.776 176.515 177.300 -0.016 0.000 1.193 121 P CA -0.037 63.076 63.100 0.022 0.000 0.765 121 P CB 1.208 32.992 31.700 0.140 0.000 0.823 122 A N 2.705 125.449 122.820 -0.126 0.000 2.599 122 A HA 0.536 4.878 4.320 0.037 0.000 0.294 122 A C -1.531 175.725 177.584 -0.547 0.000 1.055 122 A CA -0.538 51.261 52.037 -0.395 0.000 0.683 122 A CB 1.264 20.026 19.000 -0.398 0.000 1.278 122 A HN 0.244 nan 8.150 nan 0.000 0.412 123 V N 2.071 121.481 119.914 -0.839 0.000 2.444 123 V HA 0.586 4.728 4.120 0.037 0.000 0.294 123 V C -1.347 174.414 176.094 -0.555 0.000 1.022 123 V CA -0.320 61.636 62.300 -0.572 0.000 0.850 123 V CB 0.966 32.495 31.823 -0.489 0.000 0.992 123 V HN 0.750 nan 8.190 nan 0.000 0.426 124 Y N 2.284 122.576 120.300 -0.013 0.000 2.468 124 Y HA 0.603 5.175 4.550 0.037 0.000 0.342 124 Y C 0.187 176.133 175.900 0.076 0.000 1.021 124 Y CA -0.793 57.310 58.100 0.006 0.000 1.079 124 Y CB 1.697 40.167 38.460 0.018 0.000 1.226 124 Y HN 0.556 nan 8.280 nan 0.000 0.460 125 Q N 2.084 122.025 119.800 0.235 0.000 2.271 125 Q HA 0.607 4.970 4.340 0.037 0.000 0.258 125 Q C -1.900 174.195 176.000 0.158 0.000 0.936 125 Q CA -0.768 55.148 55.803 0.189 0.000 0.909 125 Q CB 0.970 29.794 28.738 0.142 0.000 1.253 125 Q HN 0.629 nan 8.270 nan 0.000 0.440 126 L N 2.614 123.926 121.223 0.148 0.000 2.322 126 L HA 0.605 4.967 4.340 0.037 0.000 0.269 126 L C -0.161 176.761 176.870 0.087 0.000 1.012 126 L CA -0.648 54.254 54.840 0.103 0.000 0.815 126 L CB 1.407 43.525 42.059 0.098 0.000 1.295 126 L HN 0.595 nan 8.230 nan 0.000 0.438 127 R N 0.124 120.661 120.500 0.060 0.000 2.732 127 R HA 0.371 4.733 4.340 0.037 0.000 0.278 127 R C -1.102 175.220 176.300 0.036 0.000 0.976 127 R CA -1.025 55.105 56.100 0.051 0.000 0.963 127 R CB 1.331 31.656 30.300 0.041 0.000 1.150 127 R HN 0.555 nan 8.270 nan 0.000 0.478 128 D N 0.062 120.481 120.400 0.031 0.000 2.350 128 D HA -0.005 4.658 4.640 0.037 0.000 0.249 128 D C 1.006 177.313 176.300 0.012 0.000 1.119 128 D CA 0.210 54.220 54.000 0.016 0.000 0.886 128 D CB 1.115 41.923 40.800 0.014 0.000 1.195 128 D HN 0.469 nan 8.370 nan 0.000 0.437 129 S N 3.596 119.298 115.700 0.004 0.000 2.382 129 S HA -0.201 4.291 4.470 0.037 0.000 0.228 129 S C 1.486 176.087 174.600 0.003 0.000 1.027 129 S CA 0.878 59.079 58.200 0.003 0.000 0.991 129 S CB -0.250 62.949 63.200 -0.002 0.000 0.823 129 S HN 0.569 nan 8.310 nan 0.000 0.469 130 K N 1.200 121.601 120.400 0.001 0.000 2.362 130 K HA 0.136 4.478 4.320 0.037 0.000 0.200 130 K C -0.014 176.591 176.600 0.007 0.000 1.046 130 K CA 0.640 56.928 56.287 0.002 0.000 0.952 130 K CB -0.266 32.234 32.500 -0.000 0.000 0.753 130 K HN 0.349 nan 8.250 nan 0.000 0.466 131 S N 0.560 116.267 115.700 0.011 0.000 3.727 131 S HA -0.088 4.404 4.470 0.037 0.000 0.444 131 S C 0.079 174.689 174.600 0.017 0.000 0.867 131 S CA 0.324 58.533 58.200 0.016 0.000 1.324 131 S CB -1.345 61.863 63.200 0.014 0.000 0.890 131 S HN 0.320 nan 8.310 nan 0.000 0.599 132 S N 0.703 116.415 115.700 0.020 0.000 2.601 132 S HA 0.274 4.767 4.470 0.037 0.000 0.244 132 S C 0.795 175.414 174.600 0.032 0.000 1.001 132 S CA 0.175 58.388 58.200 0.022 0.000 0.984 132 S CB 0.223 63.435 63.200 0.019 0.000 0.842 132 S HN 0.781 nan 8.310 nan 0.000 0.474 133 D N 1.402 121.823 120.400 0.035 0.000 2.911 133 D HA -0.178 4.484 4.640 0.037 0.000 0.199 133 D C -0.089 176.246 176.300 0.059 0.000 1.041 133 D CA 1.312 55.339 54.000 0.044 0.000 1.013 133 D CB -1.127 39.699 40.800 0.043 0.000 1.093 133 D HN 0.422 nan 8.370 nan 0.000 0.431 134 K N 0.117 120.551 120.400 0.056 0.000 2.219 134 K HA 0.484 4.826 4.320 0.037 0.000 0.258 134 K C 0.461 177.109 176.600 0.081 0.000 1.008 134 K CA 0.500 56.830 56.287 0.071 0.000 0.928 134 K CB 1.094 33.625 32.500 0.051 0.000 0.983 134 K HN 0.305 nan 8.250 nan 0.000 0.484 135 S N -0.948 114.818 115.700 0.111 0.000 2.611 135 S HA 0.612 5.105 4.470 0.037 0.000 0.268 135 S C -1.204 173.504 174.600 0.179 0.000 1.156 135 S CA -1.033 57.243 58.200 0.127 0.000 0.817 135 S CB 1.376 64.653 63.200 0.128 0.000 1.122 135 S HN 0.235 nan 8.310 nan 0.000 0.466 136 V N -0.186 119.844 119.914 0.193 0.000 3.147 136 V HA 0.615 4.757 4.120 0.037 0.000 0.306 136 V C -0.703 175.559 176.094 0.280 0.000 1.209 136 V CA -0.716 61.744 62.300 0.267 0.000 1.023 136 V CB 1.933 33.881 31.823 0.209 0.000 1.059 136 V HN 1.267 nan 8.190 nan 0.000 0.435 137 c N 2.931 121.747 118.600 0.360 0.000 2.435 137 c HA 0.800 5.393 4.570 0.037 0.000 0.333 137 c C -0.433 173.930 174.090 0.453 0.000 1.202 137 c CA -0.511 56.059 56.329 0.401 0.000 1.830 137 c CB 1.102 43.918 42.510 0.510 0.000 2.326 137 c HN 0.693 nan 8.230 nan 0.000 0.507 138 L N 3.524 124.970 121.223 0.371 0.000 2.372 138 L HA 0.581 4.944 4.340 0.037 0.000 0.274 138 L C -1.049 175.962 176.870 0.235 0.000 0.988 138 L CA -0.212 54.835 54.840 0.345 0.000 0.833 138 L CB 0.700 42.941 42.059 0.304 0.000 1.236 138 L HN 0.613 nan 8.230 nan 0.000 0.410 139 F N 4.833 124.776 119.950 -0.011 0.000 2.391 139 F HA 0.700 5.249 4.527 0.037 0.000 0.359 139 F C 0.014 175.913 175.800 0.166 0.000 1.122 139 F CA 0.068 57.913 58.000 -0.259 0.000 1.120 139 F CB 0.953 39.461 39.000 -0.821 0.000 1.142 139 F HN 0.604 nan 8.300 nan 0.000 0.483 140 T N 3.303 117.746 114.554 -0.185 0.000 2.838 140 T HA 0.356 4.729 4.350 0.037 0.000 0.292 140 T C -0.621 173.913 174.700 -0.275 0.000 1.113 140 T CA -0.259 61.737 62.100 -0.173 0.000 1.008 140 T CB 1.083 69.978 68.868 0.044 0.000 1.259 140 T HN 0.556 nan 8.240 nan 0.000 0.520 141 D N -0.219 119.992 120.400 -0.316 0.000 3.077 141 D HA -0.146 4.516 4.640 0.037 0.000 0.217 141 D C -0.031 176.103 176.300 -0.278 0.000 1.162 141 D CA 1.436 55.294 54.000 -0.236 0.000 0.943 141 D CB -2.095 38.696 40.800 -0.015 0.000 1.122 141 D HN 0.503 nan 8.370 nan 0.000 0.413 142 F N 0.127 119.856 119.950 -0.369 0.000 2.406 142 F HA 0.515 5.065 4.527 0.037 0.000 0.327 142 F C 0.983 176.677 175.800 -0.177 0.000 1.153 142 F CA -1.365 56.460 58.000 -0.292 0.000 1.218 142 F CB 0.494 39.243 39.000 -0.418 0.000 1.215 142 F HN -0.285 nan 8.300 nan 0.000 0.570 143 D N 0.564 121.013 120.400 0.082 0.000 2.382 143 D HA 0.059 4.722 4.640 0.037 0.000 0.240 143 D C 0.707 177.048 176.300 0.069 0.000 1.146 143 D CA -0.048 53.949 54.000 -0.004 0.000 0.897 143 D CB 1.372 42.175 40.800 0.005 0.000 1.197 143 D HN 0.590 nan 8.370 nan 0.000 0.432 144 S N 1.150 116.833 115.700 -0.028 0.000 2.660 144 S HA -0.084 4.408 4.470 0.037 0.000 0.228 144 S C 1.287 175.815 174.600 -0.120 0.000 0.966 144 S CA 0.407 58.582 58.200 -0.042 0.000 0.940 144 S CB -0.117 63.058 63.200 -0.042 0.000 0.773 144 S HN 0.494 nan 8.310 nan 0.000 0.535 145 Q N 0.373 120.157 119.800 -0.027 0.000 2.384 145 Q HA 0.099 4.461 4.340 0.037 0.000 0.207 145 Q C 0.004 176.012 176.000 0.013 0.000 0.904 145 Q CA 0.311 56.091 55.803 -0.038 0.000 0.933 145 Q CB 0.223 28.956 28.738 -0.008 0.000 1.077 145 Q HN 0.274 nan 8.270 nan 0.000 0.522 146 T N 2.170 116.779 114.554 0.091 0.000 2.814 146 T HA 0.176 4.548 4.350 0.037 0.000 0.297 146 T C -0.265 174.469 174.700 0.057 0.000 0.956 146 T CA -0.006 62.143 62.100 0.083 0.000 1.123 146 T CB 0.311 69.250 68.868 0.119 0.000 0.902 146 T HN 0.152 nan 8.240 nan 0.000 0.528 147 N N 1.358 120.072 118.700 0.022 0.000 2.361 147 N HA 0.535 5.297 4.740 0.037 0.000 0.302 147 N C -1.097 174.421 175.510 0.013 0.000 1.074 147 N CA -0.822 52.251 53.050 0.039 0.000 0.850 147 N CB 1.766 40.278 38.487 0.042 0.000 1.228 147 N HN 0.254 nan 8.380 nan 0.000 0.491 148 V N 1.651 121.594 119.914 0.048 0.000 2.398 148 V HA 0.346 4.488 4.120 0.037 0.000 0.286 148 V C -0.121 176.003 176.094 0.049 0.000 1.026 148 V CA -0.415 61.919 62.300 0.057 0.000 0.868 148 V CB 1.385 33.295 31.823 0.145 0.000 0.982 148 V HN 0.651 nan 8.190 nan 0.000 0.443 149 S N 2.853 118.561 115.700 0.015 0.000 2.549 149 S HA 0.462 4.954 4.470 0.037 0.000 0.297 149 S C -0.369 174.208 174.600 -0.039 0.000 1.115 149 S CA -0.541 57.655 58.200 -0.005 0.000 1.059 149 S CB 1.638 64.828 63.200 -0.017 0.000 1.046 149 S HN 0.777 nan 8.310 nan 0.000 0.506 150 Q N 2.403 122.177 119.800 -0.043 0.000 2.330 150 Q HA 0.198 4.560 4.340 0.037 0.000 0.279 150 Q C 0.123 176.049 176.000 -0.124 0.000 1.024 150 Q CA -0.012 55.740 55.803 -0.085 0.000 0.900 150 Q CB 0.387 29.086 28.738 -0.065 0.000 1.221 150 Q HN 0.743 nan 8.270 nan 0.000 0.396 151 S N 3.329 118.917 115.700 -0.187 0.000 2.576 151 S HA 0.130 4.622 4.470 0.037 0.000 0.272 151 S C -0.172 174.319 174.600 -0.182 0.000 1.352 151 S CA -0.321 57.759 58.200 -0.199 0.000 1.021 151 S CB 0.603 63.642 63.200 -0.269 0.000 0.887 151 S HN 0.640 nan 8.310 nan 0.000 0.542 152 K N 1.209 121.517 120.400 -0.152 0.000 3.016 152 K HA 0.296 4.638 4.320 0.037 0.000 0.226 152 K C -0.977 175.532 176.600 -0.152 0.000 1.245 152 K CA -0.209 55.997 56.287 -0.134 0.000 1.174 152 K CB 0.013 32.457 32.500 -0.094 0.000 1.572 152 K HN 0.582 nan 8.250 nan 0.000 0.462 153 D N -0.293 119.977 120.400 -0.216 0.000 2.934 153 D HA 0.062 4.724 4.640 0.037 0.000 0.230 153 D C 0.986 177.091 176.300 -0.325 0.000 1.204 153 D CA -0.379 53.474 54.000 -0.245 0.000 0.873 153 D CB 1.784 42.424 40.800 -0.266 0.000 1.645 153 D HN 0.114 nan 8.370 nan 0.000 0.502 154 S N 2.582 118.116 115.700 -0.277 0.000 2.351 154 S HA -0.204 4.288 4.470 0.037 0.000 0.220 154 S C 0.796 175.153 174.600 -0.405 0.000 1.035 154 S CA 1.162 59.192 58.200 -0.283 0.000 1.031 154 S CB -0.210 62.881 63.200 -0.183 0.000 0.928 154 S HN 0.492 nan 8.310 nan 0.000 0.433 155 D N 1.304 121.470 120.400 -0.390 0.000 2.352 155 D HA 0.354 5.016 4.640 0.037 0.000 0.236 155 D C -0.561 175.410 176.300 -0.548 0.000 1.148 155 D CA 0.030 53.803 54.000 -0.379 0.000 0.844 155 D CB 0.261 40.904 40.800 -0.261 0.000 0.933 155 D HN 0.263 nan 8.370 nan 0.000 0.507 156 V N 0.858 120.315 119.914 -0.760 0.000 2.495 156 V HA 0.396 4.539 4.120 0.037 0.000 0.298 156 V C -0.808 174.676 176.094 -1.017 0.000 1.031 156 V CA -0.893 60.973 62.300 -0.724 0.000 0.871 156 V CB 1.330 32.839 31.823 -0.524 0.000 0.988 156 V HN -0.025 nan 8.190 nan 0.000 0.432 157 Y N 4.092 123.935 120.300 -0.761 0.000 2.462 157 Y HA 0.750 5.322 4.550 0.037 0.000 0.346 157 Y C -0.104 175.317 175.900 -0.798 0.000 0.976 157 Y CA -0.860 56.710 58.100 -0.883 0.000 1.044 157 Y CB 2.106 39.716 38.460 -1.418 0.000 1.230 157 Y HN 0.414 nan 8.280 nan 0.000 0.455 158 I N 2.328 122.708 120.570 -0.316 0.000 2.569 158 I HA 0.351 4.544 4.170 0.037 0.000 0.290 158 I C -0.325 175.813 176.117 0.035 0.000 1.088 158 I CA -0.856 60.351 61.300 -0.155 0.000 1.047 158 I CB 2.418 40.298 38.000 -0.199 0.000 1.237 158 I HN 0.676 nan 8.210 nan 0.000 0.421 159 T N 0.008 114.679 114.554 0.196 0.000 2.847 159 T HA 0.298 4.670 4.350 0.037 0.000 0.279 159 T C -0.166 174.660 174.700 0.211 0.000 0.984 159 T CA -0.657 61.586 62.100 0.238 0.000 0.988 159 T CB 1.909 70.966 68.868 0.315 0.000 1.040 159 T HN 0.466 nan 8.240 nan 0.000 0.528 160 D N 0.070 120.582 120.400 0.187 0.000 2.384 160 D HA 0.191 4.853 4.640 0.037 0.000 0.244 160 D C 0.078 176.514 176.300 0.227 0.000 1.251 160 D CA -0.529 53.582 54.000 0.184 0.000 0.961 160 D CB 0.703 41.591 40.800 0.146 0.000 1.116 160 D HN 0.730 nan 8.370 nan 0.000 0.484 161 K N -0.408 120.142 120.400 0.250 0.000 2.143 161 K HA 0.528 4.870 4.320 0.037 0.000 0.272 161 K C -0.400 176.318 176.600 0.196 0.000 1.001 161 K CA -0.795 55.667 56.287 0.292 0.000 0.915 161 K CB 0.766 33.525 32.500 0.431 0.000 1.047 161 K HN 0.498 nan 8.250 nan 0.000 0.458 162 C N -0.789 118.600 119.300 0.148 0.000 2.971 162 C HA 0.769 5.251 4.460 0.037 0.000 0.310 162 C C -0.357 174.649 174.990 0.026 0.000 1.285 162 C CA -0.985 58.083 59.018 0.083 0.000 1.593 162 C CB 0.876 28.662 27.740 0.076 0.000 2.076 162 C HN 0.617 nan 8.230 nan 0.000 0.472 163 V N 2.259 122.175 119.914 0.004 0.000 2.459 163 V HA 0.687 4.829 4.120 0.037 0.000 0.295 163 V C -0.277 175.802 176.094 -0.025 0.000 1.029 163 V CA -0.238 62.039 62.300 -0.038 0.000 0.874 163 V CB 1.238 33.038 31.823 -0.039 0.000 0.985 163 V HN 0.935 nan 8.190 nan 0.000 0.438 164 L N 1.515 122.715 121.223 -0.039 0.000 2.362 164 L HA 0.875 5.237 4.340 0.037 0.000 0.275 164 L C -0.857 176.002 176.870 -0.018 0.000 0.998 164 L CA -0.511 54.322 54.840 -0.010 0.000 0.820 164 L CB 1.696 43.763 42.059 0.014 0.000 1.270 164 L HN 0.497 nan 8.230 nan 0.000 0.415 165 D N 3.796 124.196 120.400 0.000 0.000 2.381 165 D HA 0.445 5.107 4.640 0.037 0.000 0.235 165 D C -0.774 175.555 176.300 0.048 0.000 1.068 165 D CA -0.253 53.751 54.000 0.008 0.000 0.832 165 D CB 1.279 42.078 40.800 -0.002 0.000 1.101 165 D HN 0.711 nan 8.370 nan 0.000 0.515 166 M N 4.649 124.310 119.600 0.100 0.000 2.725 166 M HA 0.239 4.742 4.480 0.037 0.000 0.322 166 M C 1.500 177.851 176.300 0.085 0.000 1.393 166 M CA -0.329 55.035 55.300 0.106 0.000 1.452 166 M CB 0.708 33.403 32.600 0.158 0.000 1.242 166 M HN 0.273 nan 8.290 nan 0.000 0.487 167 R N 0.528 121.059 120.500 0.052 0.000 2.112 167 R HA -0.202 4.160 4.340 0.037 0.000 0.242 167 R C 2.368 178.692 176.300 0.040 0.000 1.137 167 R CA 2.200 58.324 56.100 0.040 0.000 0.944 167 R CB -0.746 29.570 30.300 0.027 0.000 0.857 167 R HN 0.760 nan 8.270 nan 0.000 0.435 168 S N 1.456 117.176 115.700 0.034 0.000 2.380 168 S HA -0.240 4.252 4.470 0.037 0.000 0.229 168 S C 1.878 176.495 174.600 0.029 0.000 1.043 168 S CA 1.951 60.165 58.200 0.024 0.000 1.038 168 S CB -0.391 62.817 63.200 0.014 0.000 0.872 168 S HN 0.563 nan 8.310 nan 0.000 0.456 169 M N -0.654 118.974 119.600 0.047 0.000 2.496 169 M HA 0.446 4.948 4.480 0.037 0.000 0.330 169 M C -0.041 176.323 176.300 0.106 0.000 1.133 169 M CA 0.216 55.549 55.300 0.056 0.000 0.964 169 M CB 0.030 32.643 32.600 0.021 0.000 1.401 169 M HN 0.035 nan 8.290 nan 0.000 0.520 170 D N 2.403 122.862 120.400 0.098 0.000 2.697 170 D HA -0.254 4.408 4.640 0.037 0.000 0.235 170 D C -1.575 174.816 176.300 0.152 0.000 1.167 170 D CA 0.889 54.946 54.000 0.095 0.000 0.656 170 D CB -1.092 39.749 40.800 0.068 0.000 1.025 170 D HN 0.636 nan 8.370 nan 0.000 0.419 171 F N 0.980 120.927 119.950 -0.005 0.000 2.507 171 F HA 0.446 4.995 4.527 0.037 0.000 0.328 171 F C -0.373 175.413 175.800 -0.022 0.000 1.136 171 F CA -0.837 57.154 58.000 -0.014 0.000 0.930 171 F CB 0.993 39.980 39.000 -0.021 0.000 1.166 171 F HN -0.004 nan 8.300 nan 0.000 0.436 172 K N 3.688 123.745 120.400 -0.572 0.000 2.259 172 K HA 0.857 5.199 4.320 0.037 0.000 0.252 172 K C -1.305 174.891 176.600 -0.673 0.000 0.936 172 K CA -0.716 55.318 56.287 -0.422 0.000 0.810 172 K CB 2.036 34.406 32.500 -0.217 0.000 1.143 172 K HN 0.581 nan 8.250 nan 0.000 0.427 173 S N 1.405 116.861 115.700 -0.405 0.000 2.588 173 S HA 0.472 4.965 4.470 0.037 0.000 0.275 173 S C -1.051 173.362 174.600 -0.311 0.000 1.130 173 S CA -1.140 56.829 58.200 -0.384 0.000 0.855 173 S CB 1.180 64.256 63.200 -0.205 0.000 1.116 173 S HN 0.633 nan 8.310 nan 0.000 0.472 174 N N 1.102 119.510 118.700 -0.486 0.000 2.492 174 N HA 0.759 5.521 4.740 0.037 0.000 0.289 174 N C -0.678 174.458 175.510 -0.622 0.000 1.133 174 N CA -0.329 52.355 53.050 -0.611 0.000 0.961 174 N CB 1.798 39.629 38.487 -1.093 0.000 1.186 174 N HN 0.938 nan 8.380 nan 0.000 0.493 175 S N -1.077 114.476 115.700 -0.244 0.000 2.565 175 S HA 0.864 5.356 4.470 0.037 0.000 0.269 175 S C -1.575 173.232 174.600 0.345 0.000 1.153 175 S CA -0.968 57.271 58.200 0.066 0.000 0.835 175 S CB 1.786 65.025 63.200 0.066 0.000 1.122 175 S HN 0.694 nan 8.310 nan 0.000 0.462 176 A N 1.005 124.102 122.820 0.461 0.000 2.488 176 A HA 0.771 5.113 4.320 0.037 0.000 0.298 176 A C -1.193 176.713 177.584 0.537 0.000 1.044 176 A CA -0.728 51.614 52.037 0.507 0.000 0.693 176 A CB 1.586 20.962 19.000 0.627 0.000 1.272 176 A HN 1.156 nan 8.150 nan 0.000 0.402 177 V N 0.940 121.137 119.914 0.472 0.000 2.547 177 V HA 0.852 4.994 4.120 0.037 0.000 0.299 177 V C 0.426 176.826 176.094 0.509 0.000 1.040 177 V CA 0.105 62.704 62.300 0.499 0.000 0.913 177 V CB 1.602 33.667 31.823 0.405 0.000 0.992 177 V HN 1.540 nan 8.190 nan 0.000 0.449 178 A N 4.087 127.209 122.820 0.503 0.000 2.486 178 A HA 0.977 5.319 4.320 0.037 0.000 0.300 178 A C -1.422 176.429 177.584 0.446 0.000 1.048 178 A CA -0.592 51.588 52.037 0.238 0.000 0.696 178 A CB 1.541 20.378 19.000 -0.272 0.000 1.278 178 A HN 1.326 nan 8.150 nan 0.000 0.405 179 W N 0.513 121.880 121.300 0.111 0.000 3.005 179 W HA 0.748 5.430 4.660 0.036 0.000 0.343 179 W C -0.806 175.795 176.519 0.136 0.000 1.243 179 W CA -0.244 57.185 57.345 0.140 0.000 1.186 179 W CB 0.808 30.345 29.460 0.128 0.000 1.453 179 W HN 1.233 nan 8.180 nan 0.000 0.575 180 S N 0.646 116.496 115.700 0.249 0.000 2.546 180 S HA 0.322 4.814 4.470 0.037 0.000 0.272 180 S C -1.028 173.684 174.600 0.187 0.000 1.140 180 S CA -0.971 57.253 58.200 0.040 0.000 0.920 180 S CB 1.388 64.465 63.200 -0.206 0.000 1.083 180 S HN 0.496 nan 8.310 nan 0.000 0.476 181 N N 1.358 120.159 118.700 0.168 0.000 2.509 181 N HA 0.186 4.948 4.740 0.037 0.000 0.239 181 N C -0.385 175.166 175.510 0.068 0.000 1.215 181 N CA -0.022 53.128 53.050 0.167 0.000 0.882 181 N CB -0.047 38.554 38.487 0.189 0.000 1.189 181 N HN 0.576 nan 8.380 nan 0.000 0.490 182 K N -0.103 120.314 120.400 0.028 0.000 2.110 182 K HA 0.277 4.620 4.320 0.037 0.000 0.263 182 K C -0.126 176.528 176.600 0.089 0.000 0.975 182 K CA -0.567 55.723 56.287 0.004 0.000 0.895 182 K CB 1.038 33.463 32.500 -0.125 0.000 1.060 182 K HN -0.119 nan 8.250 nan 0.000 0.448 183 S N 3.702 119.448 115.700 0.076 0.000 2.414 183 S HA 0.120 4.612 4.470 0.037 0.000 0.290 183 S C -1.076 173.592 174.600 0.113 0.000 1.160 183 S CA -0.018 58.233 58.200 0.084 0.000 1.069 183 S CB -0.736 62.499 63.200 0.058 0.000 1.012 183 S HN 0.671 nan 8.310 nan 0.000 0.510 184 D N 2.620 123.094 120.400 0.123 0.000 3.357 184 D HA -0.204 4.458 4.640 0.037 0.000 0.238 184 D C -0.982 175.423 176.300 0.174 0.000 1.126 184 D CA 1.105 55.176 54.000 0.119 0.000 0.984 184 D CB -1.542 39.303 40.800 0.074 0.000 0.925 184 D HN 0.472 nan 8.370 nan 0.000 0.414 185 F N 0.307 120.277 119.950 0.033 0.000 2.556 185 F HA 0.594 5.143 4.527 0.037 0.000 0.314 185 F C -0.561 175.260 175.800 0.035 0.000 1.106 185 F CA -0.928 57.086 58.000 0.023 0.000 0.911 185 F CB 1.435 40.443 39.000 0.014 0.000 1.190 185 F HN 0.164 nan 8.300 nan 0.000 0.448 186 A N 4.526 126.938 122.820 -0.679 0.000 2.410 186 A HA 0.297 4.639 4.320 0.037 0.000 0.292 186 A C 1.118 178.447 177.584 -0.426 0.000 1.232 186 A CA -0.045 51.733 52.037 -0.431 0.000 0.893 186 A CB -0.864 17.902 19.000 -0.390 0.000 1.131 186 A HN 1.212 nan 8.150 nan 0.000 0.530 187 c N 1.083 119.716 118.600 0.056 0.000 2.432 187 c HA 0.137 4.729 4.570 0.037 0.000 0.282 187 c C 2.495 176.711 174.090 0.210 0.000 1.388 187 c CA 0.563 57.041 56.329 0.248 0.000 1.777 187 c CB -1.693 41.000 42.510 0.304 0.000 1.882 187 c HN 0.918 nan 8.230 nan 0.000 0.520 188 A N 2.264 125.192 122.820 0.180 0.000 1.978 188 A HA -0.179 4.163 4.320 0.037 0.000 0.220 188 A C 1.988 179.706 177.584 0.224 0.000 1.170 188 A CA 2.008 54.227 52.037 0.304 0.000 0.636 188 A CB -0.678 18.446 19.000 0.206 0.000 0.810 188 A HN 0.721 nan 8.150 nan 0.000 0.448 189 N N 0.185 118.892 118.700 0.011 0.000 2.512 189 N HA 0.005 4.767 4.740 0.037 0.000 0.183 189 N C 1.611 177.137 175.510 0.026 0.000 1.073 189 N CA 0.997 54.019 53.050 -0.046 0.000 0.911 189 N CB -0.288 38.095 38.487 -0.173 0.000 0.964 189 N HN 0.520 nan 8.380 nan 0.000 0.447 190 A N 0.145 122.978 122.820 0.021 0.000 2.067 190 A HA -0.007 4.335 4.320 0.037 0.000 0.219 190 A C 1.247 178.645 177.584 -0.310 0.000 1.158 190 A CA 0.590 52.522 52.037 -0.176 0.000 0.661 190 A CB -0.620 18.179 19.000 -0.335 0.000 0.801 190 A HN 0.178 nan 8.150 nan 0.000 0.452 191 F N 0.753 120.677 119.950 -0.043 0.000 2.725 191 F HA 0.096 4.645 4.527 0.036 0.000 0.303 191 F C 0.353 176.076 175.800 -0.127 0.000 1.167 191 F CA -0.352 57.578 58.000 -0.117 0.000 1.403 191 F CB -0.345 38.540 39.000 -0.192 0.000 1.077 191 F HN 0.063 nan 8.300 nan 0.000 0.537 192 N N 2.071 120.774 118.700 0.003 0.000 2.814 192 N HA -0.019 4.744 4.740 0.037 0.000 0.304 192 N C -0.000 175.487 175.510 -0.038 0.000 1.211 192 N CA 0.260 53.289 53.050 -0.034 0.000 1.158 192 N CB -0.437 38.018 38.487 -0.054 0.000 1.458 192 N HN 0.344 nan 8.380 nan 0.000 0.519 193 N N -0.665 118.017 118.700 -0.029 0.000 2.342 193 N HA 0.169 4.931 4.740 0.037 0.000 0.128 193 N C -0.510 174.981 175.510 -0.032 0.000 1.745 193 N CA -0.263 52.767 53.050 -0.034 0.000 1.221 193 N CB -0.074 38.394 38.487 -0.032 0.000 1.349 193 N HN 0.072 nan 8.380 nan 0.000 0.294 194 S N 1.087 116.766 115.700 -0.034 0.000 2.252 194 S HA 0.550 5.043 4.470 0.037 0.000 0.187 194 S C -0.388 174.191 174.600 -0.034 0.000 1.587 194 S CA -0.669 57.517 58.200 -0.025 0.000 1.215 194 S CB -1.093 62.099 63.200 -0.012 0.000 1.085 194 S HN 0.353 nan 8.310 nan 0.000 0.466 195 I N -0.129 120.414 120.570 -0.044 0.000 3.100 195 I HA 0.703 4.895 4.170 0.037 0.000 0.312 195 I C -0.560 175.572 176.117 0.025 0.000 1.063 195 I CA -1.550 59.723 61.300 -0.045 0.000 1.031 195 I CB 0.753 38.634 38.000 -0.198 0.000 1.243 195 I HN 0.118 nan 8.210 nan 0.000 0.483 196 I N 2.048 122.660 120.570 0.071 0.000 2.754 196 I HA 0.159 4.351 4.170 0.037 0.000 0.285 196 I C -1.624 174.545 176.117 0.086 0.000 1.166 196 I CA -1.618 59.730 61.300 0.080 0.000 1.417 196 I CB -0.347 37.713 38.000 0.100 0.000 1.382 196 I HN 0.501 nan 8.210 nan 0.000 0.588 197 P HA -0.043 nan 4.420 nan 0.000 0.225 197 P C 0.254 177.613 177.300 0.099 0.000 1.156 197 P CA 0.954 64.100 63.100 0.078 0.000 0.787 197 P CB 0.185 31.916 31.700 0.052 0.000 0.802 198 D N -1.687 118.765 120.400 0.088 0.000 2.328 198 D HA -0.003 4.659 4.640 0.037 0.000 0.221 198 D C 0.508 176.870 176.300 0.104 0.000 1.072 198 D CA 0.449 54.502 54.000 0.088 0.000 0.850 198 D CB -0.777 40.058 40.800 0.058 0.000 0.922 198 D HN 0.057 nan 8.370 nan 0.000 0.516 199 T N 0.441 115.061 114.554 0.110 0.000 2.902 199 T HA -0.033 4.339 4.350 0.037 0.000 0.301 199 T C -0.239 174.453 174.700 -0.014 0.000 1.012 199 T CA -0.424 61.688 62.100 0.020 0.000 1.151 199 T CB -0.144 68.692 68.868 -0.053 0.000 0.946 199 T HN -0.079 nan 8.240 nan 0.000 0.542 200 F N 6.639 126.430 119.950 -0.264 0.000 2.445 200 F HA 0.476 5.025 4.527 0.037 0.000 0.359 200 F C -0.946 174.589 175.800 -0.442 0.000 1.101 200 F CA -1.600 56.269 58.000 -0.219 0.000 1.177 200 F CB -0.048 38.866 39.000 -0.143 0.000 1.110 200 F HN 0.553 nan 8.300 nan 0.000 0.522 201 F N 7.368 127.092 119.950 -0.377 0.000 2.389 201 F HA 0.335 4.885 4.527 0.037 0.000 0.327 201 F C -1.922 173.570 175.800 -0.513 0.000 1.204 201 F CA -1.973 55.773 58.000 -0.423 0.000 1.209 201 F CB -0.281 38.600 39.000 -0.199 0.000 1.460 201 F HN 0.337 nan 8.300 nan 0.000 0.537 202 P HA 0.069 nan 4.420 nan 0.000 0.268 202 P C -0.115 177.106 177.300 -0.132 0.000 1.205 202 P CA -0.066 62.759 63.100 -0.459 0.000 0.771 202 P CB 0.974 32.369 31.700 -0.507 0.000 0.858 203 S N 2.602 118.279 115.700 -0.037 0.000 2.533 203 S HA 0.154 4.646 4.470 0.037 0.000 0.282 203 S C -1.413 173.198 174.600 0.018 0.000 1.304 203 S CA -0.778 57.421 58.200 -0.001 0.000 1.063 203 S CB -0.021 63.186 63.200 0.011 0.000 0.881 203 S HN 0.282 nan 8.310 nan 0.000 0.493 204 P HA -0.193 nan 4.420 nan 0.000 0.217 204 P C 0.723 178.047 177.300 0.040 0.000 1.151 204 P CA 1.436 64.562 63.100 0.043 0.000 0.849 204 P CB -0.217 31.507 31.700 0.040 0.000 0.787 205 E N 0.000 120.219 120.200 0.031 0.000 2.725 205 E HA 0.000 4.372 4.350 0.037 0.000 0.291 205 E CA 0.000 56.418 56.400 0.030 0.000 0.976 205 E CB 0.000 29.715 29.700 0.025 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440