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 1hw5_1_B DATA FIRST_RESID 1 DATA SEQUENCE VLGKPQTDPT LEWFLSHCHI HKYPSKSTLI HQGEKAETLY YIVKGSVAVL DATA SEQUENCE IKDEEGKEMI LSYLNQGDFI GELGLFEEGQ ERSAWVRAKT ACEVAEISYK DATA SEQUENCE KFRQLIQVNP DILMRLSAQM ARRLQVLAEK VGNLAFLDVT GRIAQTLLNL DATA SEQUENCE AKQPDAMTHP DGMQIKITRQ EIGQIVGCSR ETVGRILKML EDQNLISAHG DATA SEQUENCE KTIVV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.024 0.000 1.182 1 V CA 0.000 62.312 62.300 0.021 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 L N 0.325 121.562 121.223 0.023 0.000 5.820 2 L HA 0.038 4.378 4.340 0.000 0.000 0.267 2 L C 1.415 178.305 176.870 0.033 0.000 1.167 2 L CA 2.203 57.058 54.840 0.025 0.000 1.356 2 L CB -1.211 40.860 42.059 0.020 0.000 2.143 2 L HN 0.895 nan 8.230 nan 0.000 0.883 3 G N -3.022 105.799 108.800 0.036 0.000 2.870 3 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 3 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 3 G C 0.021 174.948 174.900 0.045 0.000 0.973 3 G CA -0.104 45.023 45.100 0.046 0.000 0.807 3 G HN 0.482 nan 8.290 nan 0.000 0.573 4 K N 0.687 121.109 120.400 0.036 0.000 2.455 4 K HA 0.194 4.514 4.320 0.000 0.000 0.269 4 K C -1.514 175.108 176.600 0.036 0.000 0.972 4 K CA -0.768 55.540 56.287 0.034 0.000 0.938 4 K CB 0.501 33.017 32.500 0.027 0.000 0.931 4 K HN 0.061 nan 8.250 nan 0.000 0.507 5 P HA 0.053 nan 4.420 nan 0.000 0.253 5 P C -0.499 176.822 177.300 0.034 0.000 1.281 5 P CA 0.441 63.559 63.100 0.030 0.000 0.792 5 P CB 0.602 32.318 31.700 0.027 0.000 1.193 6 Q N -1.823 118.001 119.800 0.041 0.000 2.889 6 Q HA 0.089 4.429 4.340 0.000 0.000 0.262 6 Q C -1.085 174.950 176.000 0.058 0.000 0.966 6 Q CA -0.093 55.738 55.803 0.047 0.000 0.858 6 Q CB 0.779 29.545 28.738 0.048 0.000 1.845 6 Q HN 0.114 nan 8.270 nan 0.000 0.464 7 T N 1.749 116.341 114.554 0.064 0.000 0.759 7 T HA -0.158 4.192 4.350 0.000 0.000 0.757 7 T C 0.290 175.037 174.700 0.079 0.000 0.992 7 T CA 1.155 63.300 62.100 0.075 0.000 3.964 7 T CB -0.904 68.020 68.868 0.093 0.000 2.229 7 T HN 0.682 nan 8.240 nan 0.000 0.393 8 D N 2.506 122.951 120.400 0.075 0.000 2.528 8 D HA -0.177 4.463 4.640 0.000 0.000 0.092 8 D C -1.711 174.647 176.300 0.097 0.000 0.905 8 D CA -0.033 54.013 54.000 0.077 0.000 0.396 8 D CB 0.004 40.853 40.800 0.082 0.000 0.843 8 D HN 0.319 nan 8.370 nan 0.000 0.326 9 P HA -0.187 nan 4.420 nan 0.000 0.217 9 P C 1.529 178.937 177.300 0.181 0.000 1.158 9 P CA 2.170 65.335 63.100 0.108 0.000 0.887 9 P CB -0.109 31.624 31.700 0.055 0.000 0.792 10 T N -0.694 113.960 114.554 0.168 0.000 2.788 10 T HA -0.067 4.283 4.350 0.000 0.000 0.268 10 T C 1.732 176.658 174.700 0.377 0.000 1.044 10 T CA 1.022 63.286 62.100 0.274 0.000 1.139 10 T CB -0.696 68.284 68.868 0.187 0.000 0.867 10 T HN 0.076 nan 8.240 nan 0.000 0.454 11 L N 0.419 121.784 121.223 0.236 0.000 2.179 11 L HA 0.033 4.373 4.340 0.000 0.000 0.208 11 L C 2.790 179.784 176.870 0.208 0.000 1.096 11 L CA 0.755 55.717 54.840 0.205 0.000 0.779 11 L CB -0.375 41.732 42.059 0.080 0.000 0.922 11 L HN 0.070 nan 8.230 nan 0.000 0.443 12 E N -0.275 120.035 120.200 0.183 0.000 2.077 12 E HA -0.265 4.085 4.350 0.000 0.000 0.193 12 E C 1.711 178.422 176.600 0.185 0.000 0.989 12 E CA 1.218 57.701 56.400 0.139 0.000 0.800 12 E CB -0.375 29.398 29.700 0.121 0.000 0.746 12 E HN 0.549 nan 8.360 nan 0.000 0.452 13 W N 1.229 122.589 121.300 0.101 0.000 2.335 13 W HA -0.266 4.394 4.660 0.000 0.000 0.311 13 W C 2.177 178.858 176.519 0.269 0.000 1.213 13 W CA 1.919 59.358 57.345 0.157 0.000 1.274 13 W CB -0.866 28.687 29.460 0.156 0.000 1.148 13 W HN 0.105 nan 8.180 nan 0.000 0.498 14 F N 0.819 120.730 119.950 -0.065 0.000 2.134 14 F HA -0.157 4.370 4.527 0.000 0.000 0.299 14 F C 1.974 177.682 175.800 -0.153 0.000 1.097 14 F CA 2.189 60.011 58.000 -0.297 0.000 1.264 14 F CB -0.856 38.077 39.000 -0.112 0.000 1.001 14 F HN -0.092 nan 8.300 nan 0.000 0.479 15 L N 0.375 121.324 121.223 -0.458 0.000 2.141 15 L HA -0.169 4.171 4.340 0.000 0.000 0.209 15 L C 2.716 179.357 176.870 -0.382 0.000 1.094 15 L CA 1.281 55.781 54.840 -0.566 0.000 0.763 15 L CB -0.866 41.035 42.059 -0.264 0.000 0.908 15 L HN 0.369 nan 8.230 nan 0.000 0.437 16 S N -1.614 113.918 115.700 -0.280 0.000 2.469 16 S HA -0.195 4.276 4.470 0.000 0.000 0.238 16 S C 1.349 175.677 174.600 -0.454 0.000 0.998 16 S CA 0.897 58.910 58.200 -0.310 0.000 0.957 16 S CB -0.589 62.444 63.200 -0.279 0.000 0.764 16 S HN 0.535 nan 8.310 nan 0.000 0.514 17 H N -0.609 118.261 119.070 -0.333 0.000 2.529 17 H HA 0.457 5.013 4.556 0.000 0.000 0.277 17 H C 0.309 175.479 175.328 -0.262 0.000 1.004 17 H CA -0.274 55.610 56.048 -0.273 0.000 1.167 17 H CB -0.075 29.496 29.762 -0.319 0.000 1.445 17 H HN 0.364 nan 8.280 nan 0.000 0.554 18 C N 0.375 119.513 119.300 -0.270 0.000 2.423 18 C HA 0.404 4.865 4.460 0.000 0.000 0.378 18 C C 0.153 175.049 174.990 -0.157 0.000 1.244 18 C CA -0.771 58.080 59.018 -0.278 0.000 1.978 18 C CB 0.818 28.266 27.740 -0.487 0.000 2.252 18 C HN 0.679 nan 8.230 nan 0.000 0.526 19 H N -0.801 118.106 119.070 -0.272 0.000 2.489 19 H HA 0.777 5.333 4.556 0.000 0.000 0.343 19 H C -1.427 173.595 175.328 -0.509 0.000 1.086 19 H CA -0.737 55.104 56.048 -0.344 0.000 1.198 19 H CB 0.475 30.040 29.762 -0.328 0.000 1.490 19 H HN 0.350 nan 8.280 nan 0.000 0.504 20 I N 4.285 124.635 120.570 -0.366 0.000 2.321 20 I HA 0.191 4.361 4.170 0.000 0.000 0.291 20 I C -0.391 175.643 176.117 -0.139 0.000 0.998 20 I CA -0.158 60.993 61.300 -0.249 0.000 1.227 20 I CB 0.473 38.428 38.000 -0.075 0.000 1.368 20 I HN 0.673 nan 8.210 nan 0.000 0.466 21 H N 5.072 124.166 119.070 0.041 0.000 2.731 21 H HA 0.574 5.130 4.556 0.000 0.000 0.368 21 H C -0.649 174.646 175.328 -0.056 0.000 1.168 21 H CA -1.081 54.954 56.048 -0.022 0.000 1.181 21 H CB 1.635 31.372 29.762 -0.042 0.000 1.743 21 H HN 0.349 nan 8.280 nan 0.000 0.547 22 K N 1.904 122.279 120.400 -0.042 0.000 2.244 22 K HA 0.363 4.683 4.320 0.000 0.000 0.260 22 K C -1.099 175.368 176.600 -0.222 0.000 0.951 22 K CA -0.516 55.747 56.287 -0.040 0.000 0.826 22 K CB 1.399 33.898 32.500 -0.001 0.000 1.108 22 K HN 0.400 nan 8.250 nan 0.000 0.433 23 Y N 2.938 123.276 120.300 0.064 0.000 2.335 23 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 23 Y C -2.125 173.794 175.900 0.032 0.000 0.977 23 Y CA -2.458 55.672 58.100 0.049 0.000 1.114 23 Y CB 1.330 39.817 38.460 0.044 0.000 1.182 23 Y HN 0.466 nan 8.280 nan 0.000 0.463 24 P HA 0.158 nan 4.420 nan 0.000 0.277 24 P C -0.614 176.746 177.300 0.100 0.000 1.240 24 P CA -0.559 62.597 63.100 0.094 0.000 0.798 24 P CB 0.838 32.574 31.700 0.060 0.000 0.979 25 S N 2.057 117.797 115.700 0.065 0.000 2.558 25 S HA -0.001 4.469 4.470 0.000 0.000 0.287 25 S C 0.717 175.343 174.600 0.044 0.000 1.321 25 S CA -0.117 58.113 58.200 0.050 0.000 1.048 25 S CB -0.290 62.930 63.200 0.033 0.000 0.844 25 S HN 0.500 nan 8.310 nan 0.000 0.512 26 K N -1.979 118.440 120.400 0.031 0.000 3.587 26 K HA -0.158 4.162 4.320 0.000 0.000 0.294 26 K C 0.311 176.925 176.600 0.023 0.000 1.279 26 K CA 1.284 57.580 56.287 0.014 0.000 1.004 26 K CB -2.428 30.077 32.500 0.010 0.000 1.276 26 K HN 0.930 nan 8.250 nan 0.000 0.459 27 S N 0.657 116.394 115.700 0.060 0.000 2.601 27 S HA 0.422 4.892 4.470 0.000 0.000 0.271 27 S C 0.230 174.868 174.600 0.064 0.000 1.305 27 S CA -0.395 57.866 58.200 0.102 0.000 1.022 27 S CB 1.760 65.078 63.200 0.196 0.000 0.940 27 S HN 0.114 nan 8.310 nan 0.000 0.525 28 T N 3.455 118.059 114.554 0.084 0.000 2.733 28 T HA 0.337 4.687 4.350 0.000 0.000 0.294 28 T C 0.885 175.598 174.700 0.022 0.000 0.956 28 T CA -0.500 61.614 62.100 0.022 0.000 0.987 28 T CB 0.656 69.516 68.868 -0.014 0.000 0.920 28 T HN 0.455 nan 8.240 nan 0.000 0.470 29 L N 3.739 124.833 121.223 -0.215 0.000 2.095 29 L HA 0.341 4.681 4.340 0.000 0.000 0.204 29 L C 0.637 177.392 176.870 -0.192 0.000 1.080 29 L CA 1.362 55.935 54.840 -0.445 0.000 0.759 29 L CB -0.196 41.365 42.059 -0.830 0.000 0.914 29 L HN 0.595 nan 8.230 nan 0.000 0.439 30 I N -1.516 118.964 120.570 -0.150 0.000 2.533 30 I HA 0.227 4.397 4.170 0.000 0.000 0.290 30 I C -0.649 175.432 176.117 -0.059 0.000 1.056 30 I CA -0.507 60.750 61.300 -0.071 0.000 1.057 30 I CB 1.805 39.695 38.000 -0.183 0.000 1.240 30 I HN 0.037 nan 8.210 nan 0.000 0.423 31 H N 5.440 124.378 119.070 -0.220 0.000 2.488 31 H HA 0.237 4.793 4.556 0.000 0.000 0.322 31 H C -0.502 174.310 175.328 -0.859 0.000 1.078 31 H CA -0.573 55.104 56.048 -0.619 0.000 1.260 31 H CB 1.947 31.492 29.762 -0.363 0.000 1.425 31 H HN 0.549 nan 8.280 nan 0.000 0.471 32 Q N 1.231 120.115 119.800 -1.526 0.000 2.330 32 Q HA 0.120 4.460 4.340 0.000 0.000 0.279 32 Q C 0.767 176.449 176.000 -0.530 0.000 1.024 32 Q CA 1.079 56.307 55.803 -0.957 0.000 0.900 32 Q CB 0.379 28.470 28.738 -1.079 0.000 1.221 32 Q HN 1.068 nan 8.270 nan 0.000 0.396 33 G N 2.989 111.624 108.800 -0.275 0.000 2.254 33 G HA2 -0.225 3.735 3.960 0.000 0.000 0.225 33 G HA3 -0.225 3.735 3.960 0.000 0.000 0.225 33 G C -0.186 174.650 174.900 -0.107 0.000 1.003 33 G CA 0.025 45.037 45.100 -0.147 0.000 0.622 33 G HN 0.631 nan 8.290 nan 0.000 0.507 34 E N 0.962 121.084 120.200 -0.131 0.000 2.373 34 E HA 0.408 4.758 4.350 0.000 0.000 0.263 34 E C 0.403 176.972 176.600 -0.052 0.000 1.073 34 E CA -0.566 55.783 56.400 -0.084 0.000 0.894 34 E CB 0.769 30.416 29.700 -0.087 0.000 1.008 34 E HN 0.127 nan 8.360 nan 0.000 0.420 35 K N 1.397 121.776 120.400 -0.036 0.000 2.484 35 K HA 0.045 4.365 4.320 0.000 0.000 0.280 35 K C -1.140 175.446 176.600 -0.023 0.000 1.013 35 K CA 0.107 56.384 56.287 -0.018 0.000 1.029 35 K CB 0.490 32.981 32.500 -0.016 0.000 0.902 35 K HN 0.492 nan 8.250 nan 0.000 0.481 36 A N 4.792 127.616 122.820 0.006 0.000 2.260 36 A HA 0.339 4.659 4.320 0.000 0.000 0.308 36 A C -0.199 177.298 177.584 -0.145 0.000 1.254 36 A CA -0.410 51.617 52.037 -0.017 0.000 0.874 36 A CB 0.173 19.259 19.000 0.142 0.000 1.153 36 A HN 0.914 nan 8.150 nan 0.000 0.527 37 E N 0.920 120.849 120.200 -0.451 0.000 2.702 37 E HA 0.092 4.442 4.350 0.000 0.000 0.225 37 E C -0.134 175.837 176.600 -1.048 0.000 0.942 37 E CA 0.484 56.510 56.400 -0.624 0.000 1.210 37 E CB 1.090 30.653 29.700 -0.229 0.000 1.143 37 E HN 0.790 nan 8.360 nan 0.000 0.544 38 T N -1.223 112.707 114.554 -1.040 0.000 2.896 38 T HA 0.643 4.993 4.350 0.000 0.000 0.297 38 T C -1.010 173.381 174.700 -0.515 0.000 1.108 38 T CA -0.896 60.769 62.100 -0.726 0.000 1.004 38 T CB 2.164 70.761 68.868 -0.451 0.000 1.159 38 T HN -0.007 nan 8.240 nan 0.000 0.499 39 L N 1.469 122.544 121.223 -0.246 0.000 2.334 39 L HA 0.749 5.089 4.340 0.000 0.000 0.276 39 L C -1.709 175.099 176.870 -0.104 0.000 1.014 39 L CA -0.739 54.096 54.840 -0.008 0.000 0.815 39 L CB 1.119 43.141 42.059 -0.062 0.000 1.268 39 L HN 0.817 nan 8.230 nan 0.000 0.428 40 Y N 3.347 123.714 120.300 0.112 0.000 2.562 40 Y HA 0.537 5.087 4.550 0.000 0.000 0.343 40 Y C -1.281 174.750 175.900 0.219 0.000 1.025 40 Y CA -0.530 57.639 58.100 0.115 0.000 1.082 40 Y CB 1.901 40.377 38.460 0.027 0.000 1.264 40 Y HN 0.546 nan 8.280 nan 0.000 0.478 41 Y N 2.013 122.424 120.300 0.185 0.000 2.421 41 Y HA 0.569 5.119 4.550 0.000 0.000 0.339 41 Y C -1.274 174.634 175.900 0.014 0.000 0.996 41 Y CA -1.278 56.821 58.100 -0.003 0.000 1.046 41 Y CB 1.092 39.546 38.460 -0.010 0.000 1.226 41 Y HN 0.517 nan 8.280 nan 0.000 0.445 42 I N 7.467 127.702 120.570 -0.558 0.000 2.363 42 I HA 0.083 4.253 4.170 0.000 0.000 0.292 42 I C 0.438 176.350 176.117 -0.342 0.000 1.075 42 I CA -0.138 60.962 61.300 -0.333 0.000 1.333 42 I CB 1.082 38.922 38.000 -0.267 0.000 1.415 42 I HN 0.652 nan 8.210 nan 0.000 0.502 43 V N 5.773 125.658 119.914 -0.048 0.000 2.649 43 V HA -0.004 4.116 4.120 0.000 0.000 0.248 43 V C 0.650 176.750 176.094 0.010 0.000 1.054 43 V CA 1.415 63.743 62.300 0.047 0.000 1.073 43 V CB -0.462 31.423 31.823 0.105 0.000 0.699 43 V HN 0.683 nan 8.190 nan 0.000 0.463 44 K N -2.002 118.398 120.400 0.001 0.000 2.562 44 K HA 0.595 4.915 4.320 0.000 0.000 0.267 44 K C -0.228 176.372 176.600 0.001 0.000 0.938 44 K CA 0.355 56.643 56.287 0.003 0.000 0.840 44 K CB 2.164 34.678 32.500 0.024 0.000 1.390 44 K HN 0.326 nan 8.250 nan 0.000 0.428 45 G N 0.396 109.193 108.800 -0.005 0.000 2.549 45 G HA2 0.082 4.042 3.960 0.000 0.000 0.404 45 G HA3 0.082 4.042 3.960 0.000 0.000 0.404 45 G C -1.260 173.632 174.900 -0.013 0.000 1.292 45 G CA -0.414 44.686 45.100 0.000 0.000 0.935 45 G HN 1.129 nan 8.290 nan 0.000 0.512 46 S N -1.603 114.096 115.700 -0.000 0.000 2.569 46 S HA 0.943 5.414 4.470 0.000 0.000 0.280 46 S C -0.243 174.376 174.600 0.032 0.000 1.111 46 S CA 0.205 58.414 58.200 0.014 0.000 0.887 46 S CB 1.959 65.169 63.200 0.018 0.000 1.095 46 S HN 2.370 nan 8.310 nan 0.000 0.476 47 V N -1.707 118.234 119.914 0.044 0.000 3.141 47 V HA 1.037 5.157 4.120 0.000 0.000 0.312 47 V C -0.238 175.886 176.094 0.050 0.000 1.157 47 V CA -1.033 61.273 62.300 0.012 0.000 1.041 47 V CB 1.151 32.928 31.823 -0.077 0.000 1.071 47 V HN 1.543 nan 8.190 nan 0.000 0.441 48 A N 1.338 124.139 122.820 -0.032 0.000 2.318 48 A HA 0.824 5.144 4.320 0.000 0.000 0.324 48 A C -0.590 176.901 177.584 -0.154 0.000 1.170 48 A CA -0.682 51.246 52.037 -0.181 0.000 0.810 48 A CB 1.443 20.293 19.000 -0.251 0.000 1.198 48 A HN 1.282 nan 8.150 nan 0.000 0.484 49 V N 3.709 123.516 119.914 -0.179 0.000 2.406 49 V HA 0.553 4.673 4.120 0.000 0.000 0.272 49 V C -0.115 175.917 176.094 -0.103 0.000 1.043 49 V CA -0.036 62.201 62.300 -0.106 0.000 0.915 49 V CB 0.135 31.909 31.823 -0.082 0.000 0.988 49 V HN 0.938 nan 8.190 nan 0.000 0.466 50 L N 4.950 126.161 121.223 -0.020 0.000 2.568 50 L HA 0.904 5.244 4.340 0.000 0.000 0.257 50 L C -0.798 176.149 176.870 0.129 0.000 1.024 50 L CA -0.810 54.028 54.840 -0.003 0.000 0.854 50 L CB 2.228 44.248 42.059 -0.065 0.000 1.460 50 L HN 0.597 nan 8.230 nan 0.000 0.409 51 I N -1.764 118.860 120.570 0.090 0.000 3.042 51 I HA 0.867 5.037 4.170 0.000 0.000 0.310 51 I C -1.092 175.064 176.117 0.064 0.000 1.117 51 I CA -0.855 60.537 61.300 0.153 0.000 1.003 51 I CB 2.398 40.449 38.000 0.085 0.000 1.228 51 I HN 0.702 nan 8.210 nan 0.000 0.443 52 K N 1.096 121.544 120.400 0.080 0.000 2.509 52 K HA 0.406 4.726 4.320 0.000 0.000 0.266 52 K C -1.443 175.172 176.600 0.026 0.000 0.987 52 K CA -0.760 55.529 56.287 0.003 0.000 0.868 52 K CB 1.377 33.831 32.500 -0.076 0.000 1.421 52 K HN 0.788 nan 8.250 nan 0.000 0.444 53 D N -0.034 120.367 120.400 0.000 0.000 2.451 53 D HA -0.042 4.598 4.640 0.000 0.000 0.259 53 D C 0.729 177.037 176.300 0.013 0.000 1.201 53 D CA -0.353 53.651 54.000 0.008 0.000 1.028 53 D CB 0.451 41.249 40.800 -0.003 0.000 1.095 53 D HN 0.708 nan 8.370 nan 0.000 0.539 54 E N -0.455 119.754 120.200 0.015 0.000 2.219 54 E HA -0.294 4.057 4.350 0.000 0.000 0.198 54 E C 0.605 177.210 176.600 0.008 0.000 0.998 54 E CA 1.364 57.775 56.400 0.018 0.000 0.818 54 E CB -0.304 29.404 29.700 0.014 0.000 0.741 54 E HN 0.616 nan 8.360 nan 0.000 0.477 55 E N -0.393 119.805 120.200 -0.004 0.000 2.496 55 E HA 0.203 4.553 4.350 0.000 0.000 0.200 55 E C 0.521 177.102 176.600 -0.032 0.000 1.016 55 E CA 0.188 56.580 56.400 -0.014 0.000 0.962 55 E CB 0.928 30.620 29.700 -0.013 0.000 1.071 55 E HN 0.483 nan 8.360 nan 0.000 0.457 56 G N 2.273 111.048 108.800 -0.042 0.000 2.179 56 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 56 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 56 G C 0.430 175.277 174.900 -0.089 0.000 0.977 56 G CA 0.553 45.603 45.100 -0.083 0.000 0.641 56 G HN 0.286 nan 8.290 nan 0.000 0.533 57 K N 1.258 121.624 120.400 -0.058 0.000 2.489 57 K HA 0.348 4.668 4.320 0.000 0.000 0.278 57 K C 0.321 176.883 176.600 -0.064 0.000 1.000 57 K CA 0.421 56.676 56.287 -0.054 0.000 1.012 57 K CB 0.177 32.657 32.500 -0.035 0.000 0.903 57 K HN 0.457 nan 8.250 nan 0.000 0.485 58 E N 3.221 123.378 120.200 -0.072 0.000 2.191 58 E HA 0.300 4.650 4.350 0.000 0.000 0.274 58 E C -1.014 175.550 176.600 -0.059 0.000 0.948 58 E CA -0.952 55.399 56.400 -0.082 0.000 0.802 58 E CB 1.664 31.298 29.700 -0.110 0.000 1.137 58 E HN 0.445 nan 8.360 nan 0.000 0.397 59 M N 3.774 123.342 119.600 -0.054 0.000 2.204 59 M HA 0.348 4.828 4.480 0.000 0.000 0.293 59 M C -1.757 174.501 176.300 -0.069 0.000 0.994 59 M CA -0.474 54.797 55.300 -0.049 0.000 0.925 59 M CB 1.078 33.659 32.600 -0.031 0.000 1.577 59 M HN 0.356 nan 8.290 nan 0.000 0.439 60 I N 6.750 127.262 120.570 -0.097 0.000 2.396 60 I HA 0.066 4.236 4.170 0.000 0.000 0.289 60 I C 0.806 176.847 176.117 -0.127 0.000 1.056 60 I CA 0.142 61.344 61.300 -0.164 0.000 1.365 60 I CB 0.665 38.501 38.000 -0.273 0.000 1.407 60 I HN 0.955 nan 8.210 nan 0.000 0.509 61 L N 4.038 125.191 121.223 -0.115 0.000 2.095 61 L HA 0.007 4.347 4.340 0.000 0.000 0.204 61 L C 1.007 177.829 176.870 -0.080 0.000 1.080 61 L CA 1.050 55.846 54.840 -0.074 0.000 0.759 61 L CB -0.061 41.969 42.059 -0.049 0.000 0.914 61 L HN 0.713 nan 8.230 nan 0.000 0.439 62 S N -2.858 112.760 115.700 -0.136 0.000 2.597 62 S HA 0.404 4.874 4.470 0.000 0.000 0.274 62 S C -1.585 172.886 174.600 -0.215 0.000 1.132 62 S CA -0.716 57.421 58.200 -0.105 0.000 0.835 62 S CB 0.712 63.896 63.200 -0.026 0.000 1.092 62 S HN -0.005 nan 8.310 nan 0.000 0.457 63 Y N 1.832 122.124 120.300 -0.013 0.000 2.335 63 Y HA 0.707 5.257 4.550 0.000 0.000 0.323 63 Y C 0.333 176.220 175.900 -0.022 0.000 1.224 63 Y CA -0.412 57.675 58.100 -0.020 0.000 1.241 63 Y CB 0.982 39.431 38.460 -0.019 0.000 1.235 63 Y HN 0.506 nan 8.280 nan 0.000 0.492 64 L N 2.657 123.955 121.223 0.125 0.000 2.350 64 L HA 0.557 4.898 4.340 0.000 0.000 0.260 64 L C -0.733 176.151 176.870 0.023 0.000 1.015 64 L CA -0.924 53.944 54.840 0.047 0.000 0.821 64 L CB 2.275 44.335 42.059 0.002 0.000 1.370 64 L HN 0.706 nan 8.230 nan 0.000 0.416 65 N N 0.007 118.696 118.700 -0.019 0.000 2.831 65 N HA 0.191 4.931 4.740 0.000 0.000 0.276 65 N C -1.317 174.128 175.510 -0.108 0.000 1.416 65 N CA -0.832 52.192 53.050 -0.043 0.000 0.799 65 N CB 1.644 40.116 38.487 -0.025 0.000 1.554 65 N HN 0.552 nan 8.380 nan 0.000 0.541 66 Q N 0.001 119.739 119.800 -0.104 0.000 2.398 66 Q HA 0.055 4.395 4.340 0.000 0.000 0.329 66 Q C 0.780 176.662 176.000 -0.196 0.000 1.079 66 Q CA 1.685 57.398 55.803 -0.149 0.000 1.041 66 Q CB -0.239 28.460 28.738 -0.066 0.000 1.084 66 Q HN 0.884 nan 8.270 nan 0.000 0.386 67 G N 3.535 112.079 108.800 -0.426 0.000 2.232 67 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 67 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 67 G C -0.482 174.175 174.900 -0.404 0.000 0.996 67 G CA -0.002 44.907 45.100 -0.318 0.000 0.626 67 G HN 0.684 nan 8.290 nan 0.000 0.509 68 D N 0.888 121.044 120.400 -0.407 0.000 2.264 68 D HA 0.533 5.173 4.640 0.000 0.000 0.250 68 D C 0.476 176.609 176.300 -0.278 0.000 1.113 68 D CA -0.161 53.722 54.000 -0.196 0.000 0.871 68 D CB 0.540 41.289 40.800 -0.086 0.000 1.167 68 D HN 0.103 nan 8.370 nan 0.000 0.447 69 F N 1.793 121.752 119.950 0.015 0.000 2.450 69 F HA 0.272 4.799 4.527 0.000 0.000 0.339 69 F C 0.989 176.812 175.800 0.038 0.000 1.146 69 F CA -0.045 58.006 58.000 0.084 0.000 1.267 69 F CB 0.470 39.512 39.000 0.069 0.000 1.178 69 F HN 0.098 nan 8.300 nan 0.000 0.585 70 I N -0.234 120.508 120.570 0.287 0.000 2.802 70 I HA 0.581 4.751 4.170 0.000 0.000 0.298 70 I C 0.438 176.703 176.117 0.246 0.000 1.176 70 I CA -1.161 60.237 61.300 0.163 0.000 1.025 70 I CB 1.903 39.903 38.000 -0.001 0.000 1.243 70 I HN 0.671 nan 8.210 nan 0.000 0.424 71 G N 2.825 111.724 108.800 0.165 0.000 2.143 71 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 71 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 71 G C 0.777 175.816 174.900 0.232 0.000 0.991 71 G CA 0.545 45.777 45.100 0.221 0.000 0.689 71 G HN 0.933 nan 8.290 nan 0.000 0.522 72 E N 0.490 120.778 120.200 0.146 0.000 2.371 72 E HA 0.045 4.395 4.350 0.000 0.000 0.194 72 E C 2.367 178.990 176.600 0.038 0.000 1.012 72 E CA 0.650 57.078 56.400 0.046 0.000 0.860 72 E CB -0.443 29.237 29.700 -0.034 0.000 0.811 72 E HN 0.580 nan 8.360 nan 0.000 0.502 73 L N 0.710 121.998 121.223 0.108 0.000 2.456 73 L HA 0.059 4.399 4.340 0.000 0.000 0.224 73 L C 2.264 179.201 176.870 0.112 0.000 1.148 73 L CA 0.944 55.862 54.840 0.130 0.000 0.825 73 L CB -0.375 41.739 42.059 0.092 0.000 0.937 73 L HN 0.220 nan 8.230 nan 0.000 0.450 74 G N -0.203 108.655 108.800 0.096 0.000 2.880 74 G HA2 -0.088 3.872 3.960 0.000 0.000 0.209 74 G HA3 -0.088 3.872 3.960 0.000 0.000 0.209 74 G C 1.429 176.151 174.900 -0.297 0.000 1.157 74 G CA -0.191 44.973 45.100 0.106 0.000 0.779 74 G HN 0.237 nan 8.290 nan 0.000 0.539 75 L N -0.878 119.833 121.223 -0.853 0.000 2.376 75 L HA 0.331 4.671 4.340 0.000 0.000 0.219 75 L C 1.470 177.795 176.870 -0.909 0.000 1.133 75 L CA 1.268 55.221 54.840 -1.479 0.000 0.816 75 L CB -0.216 40.900 42.059 -1.571 0.000 0.933 75 L HN 0.149 nan 8.230 nan 0.000 0.449 76 F N -0.662 119.145 119.950 -0.238 0.000 2.721 76 F HA 0.353 4.880 4.527 0.000 0.000 0.301 76 F C 0.780 176.532 175.800 -0.080 0.000 1.096 76 F CA -0.282 57.638 58.000 -0.133 0.000 1.308 76 F CB 0.293 39.231 39.000 -0.102 0.000 1.086 76 F HN 0.043 nan 8.300 nan 0.000 0.587 77 E N 0.535 120.774 120.200 0.065 0.000 2.321 77 E HA 0.163 4.513 4.350 0.000 0.000 0.281 77 E C -1.007 175.613 176.600 0.034 0.000 0.910 77 E CA -0.362 56.069 56.400 0.052 0.000 0.770 77 E CB 1.658 31.396 29.700 0.064 0.000 1.225 77 E HN 0.093 nan 8.360 nan 0.000 0.417 78 E N 0.578 120.799 120.200 0.035 0.000 2.349 78 E HA 0.371 4.721 4.350 0.000 0.000 0.262 78 E C 0.500 177.129 176.600 0.048 0.000 1.088 78 E CA 0.763 57.191 56.400 0.047 0.000 0.899 78 E CB 1.004 30.729 29.700 0.042 0.000 1.044 78 E HN 0.816 nan 8.360 nan 0.000 0.420 79 G N 1.576 110.410 108.800 0.057 0.000 2.143 79 G HA2 -0.220 3.740 3.960 0.000 0.000 0.249 79 G HA3 -0.220 3.740 3.960 0.000 0.000 0.249 79 G C 0.138 175.065 174.900 0.045 0.000 0.981 79 G CA -0.131 44.995 45.100 0.044 0.000 0.665 79 G HN 0.341 nan 8.290 nan 0.000 0.528 80 Q N 0.331 120.169 119.800 0.065 0.000 2.417 80 Q HA 0.521 4.861 4.340 0.000 0.000 0.241 80 Q C 0.468 176.498 176.000 0.050 0.000 1.008 80 Q CA 0.338 56.177 55.803 0.059 0.000 0.901 80 Q CB 0.846 29.631 28.738 0.079 0.000 1.259 80 Q HN 0.703 nan 8.270 nan 0.000 0.489 81 E N 0.672 120.888 120.200 0.027 0.000 2.299 81 E HA 0.343 4.693 4.350 0.000 0.000 0.265 81 E C -0.675 175.919 176.600 -0.010 0.000 0.911 81 E CA -1.027 55.373 56.400 -0.000 0.000 0.789 81 E CB 1.278 30.965 29.700 -0.022 0.000 1.246 81 E HN 0.131 nan 8.360 nan 0.000 0.427 82 R N 1.236 121.710 120.500 -0.043 0.000 2.480 82 R HA -0.013 4.327 4.340 0.000 0.000 0.303 82 R C 0.884 177.126 176.300 -0.096 0.000 0.985 82 R CA 0.197 56.257 56.100 -0.067 0.000 1.051 82 R CB 0.037 30.264 30.300 -0.121 0.000 0.935 82 R HN 0.689 nan 8.270 nan 0.000 0.410 83 S N 1.105 116.772 115.700 -0.055 0.000 2.481 83 S HA 0.131 4.601 4.470 0.000 0.000 0.231 83 S C 0.788 175.347 174.600 -0.069 0.000 0.996 83 S CA 0.384 58.555 58.200 -0.047 0.000 0.942 83 S CB 0.281 63.473 63.200 -0.013 0.000 0.768 83 S HN 0.730 nan 8.310 nan 0.000 0.520 84 A N -0.472 122.282 122.820 -0.111 0.000 2.586 84 A HA 0.595 4.915 4.320 0.000 0.000 0.290 84 A C -1.784 175.701 177.584 -0.166 0.000 1.086 84 A CA -1.204 50.782 52.037 -0.085 0.000 0.665 84 A CB -0.048 18.952 19.000 -0.001 0.000 1.279 84 A HN 0.352 nan 8.150 nan 0.000 0.423 85 W N 0.013 121.262 121.300 -0.084 0.000 2.237 85 W HA 0.543 5.203 4.660 0.000 0.000 0.335 85 W C -0.187 176.242 176.519 -0.149 0.000 1.230 85 W CA -0.051 57.218 57.345 -0.128 0.000 1.253 85 W CB 1.124 30.492 29.460 -0.154 0.000 1.129 85 W HN 0.386 nan 8.180 nan 0.000 0.590 86 V N 2.794 122.741 119.914 0.056 0.000 2.577 86 V HA 0.526 4.647 4.120 0.000 0.000 0.303 86 V C -0.512 175.528 176.094 -0.091 0.000 1.042 86 V CA -1.337 60.925 62.300 -0.063 0.000 0.872 86 V CB 1.549 33.273 31.823 -0.166 0.000 0.998 86 V HN 0.543 nan 8.190 nan 0.000 0.423 87 R N 3.515 123.962 120.500 -0.087 0.000 2.628 87 R HA 0.811 5.151 4.340 0.000 0.000 0.288 87 R C -0.234 176.025 176.300 -0.068 0.000 0.980 87 R CA -0.393 55.659 56.100 -0.079 0.000 0.891 87 R CB 1.869 32.131 30.300 -0.064 0.000 1.188 87 R HN 0.882 nan 8.270 nan 0.000 0.450 88 A N 3.534 126.320 122.820 -0.057 0.000 2.524 88 A HA 0.079 4.399 4.320 0.000 0.000 0.250 88 A C 0.529 178.123 177.584 0.016 0.000 1.078 88 A CA -0.084 51.943 52.037 -0.016 0.000 0.761 88 A CB 0.562 19.582 19.000 0.034 0.000 1.012 88 A HN 0.857 nan 8.150 nan 0.000 0.500 89 K N 1.594 122.016 120.400 0.037 0.000 2.044 89 K HA 0.020 4.341 4.320 0.000 0.000 0.204 89 K C 1.117 177.740 176.600 0.038 0.000 1.045 89 K CA 1.950 58.273 56.287 0.061 0.000 0.951 89 K CB -0.213 32.353 32.500 0.110 0.000 0.738 89 K HN 0.836 nan 8.250 nan 0.000 0.443 90 T N -2.192 112.380 114.554 0.031 0.000 2.919 90 T HA 0.736 5.087 4.350 0.000 0.000 0.282 90 T C -0.150 174.574 174.700 0.041 0.000 1.020 90 T CA -0.666 61.450 62.100 0.027 0.000 0.994 90 T CB 1.238 70.116 68.868 0.016 0.000 1.180 90 T HN 0.192 nan 8.240 nan 0.000 0.566 91 A N 0.025 122.871 122.820 0.043 0.000 2.546 91 A HA 0.480 4.800 4.320 0.000 0.000 0.243 91 A C 0.338 177.964 177.584 0.070 0.000 1.063 91 A CA -0.554 51.521 52.037 0.063 0.000 0.757 91 A CB -1.097 17.933 19.000 0.050 0.000 0.991 91 A HN 0.952 nan 8.150 nan 0.000 0.503 92 C N 1.650 121.018 119.300 0.113 0.000 2.561 92 C HA 0.560 5.020 4.460 0.000 0.000 0.319 92 C C 0.297 175.382 174.990 0.158 0.000 1.198 92 C CA -0.626 58.460 59.018 0.114 0.000 1.665 92 C CB 1.252 29.051 27.740 0.098 0.000 2.258 92 C HN 0.894 nan 8.230 nan 0.000 0.493 93 E N 1.421 121.689 120.200 0.113 0.000 2.092 93 E HA 0.497 4.847 4.350 0.000 0.000 0.271 93 E C -1.341 175.335 176.600 0.127 0.000 0.919 93 E CA -0.061 56.411 56.400 0.120 0.000 0.760 93 E CB 1.258 31.004 29.700 0.076 0.000 1.106 93 E HN 0.496 nan 8.360 nan 0.000 0.408 94 V N 3.064 123.099 119.914 0.201 0.000 2.407 94 V HA 0.413 4.534 4.120 0.000 0.000 0.291 94 V C 0.174 176.353 176.094 0.141 0.000 1.018 94 V CA -0.832 61.593 62.300 0.208 0.000 0.842 94 V CB 1.389 33.402 31.823 0.318 0.000 0.996 94 V HN 0.743 nan 8.190 nan 0.000 0.426 95 A N 4.217 127.091 122.820 0.089 0.000 2.371 95 A HA 0.673 4.993 4.320 0.000 0.000 0.257 95 A C 0.006 177.508 177.584 -0.136 0.000 1.089 95 A CA -0.108 51.887 52.037 -0.071 0.000 0.794 95 A CB 0.547 19.502 19.000 -0.075 0.000 1.029 95 A HN 0.936 nan 8.150 nan 0.000 0.488 96 E N 0.918 120.852 120.200 -0.444 0.000 2.356 96 E HA 0.709 5.060 4.350 0.000 0.000 0.275 96 E C -1.743 174.552 176.600 -0.508 0.000 0.904 96 E CA -0.607 55.454 56.400 -0.564 0.000 0.757 96 E CB 1.628 30.864 29.700 -0.774 0.000 1.232 96 E HN 0.691 nan 8.360 nan 0.000 0.442 97 I N 2.218 122.611 120.570 -0.295 0.000 2.827 97 I HA 0.337 4.507 4.170 0.000 0.000 0.298 97 I C -0.843 175.240 176.117 -0.056 0.000 1.235 97 I CA -0.607 60.639 61.300 -0.091 0.000 1.021 97 I CB 2.120 40.147 38.000 0.045 0.000 1.259 97 I HN 0.742 nan 8.210 nan 0.000 0.427 98 S N 5.143 120.849 115.700 0.011 0.000 2.576 98 S HA 0.190 4.661 4.470 0.000 0.000 0.276 98 S C 0.946 175.620 174.600 0.124 0.000 1.339 98 S CA -0.053 58.142 58.200 -0.008 0.000 1.039 98 S CB 0.555 63.765 63.200 0.017 0.000 0.902 98 S HN 0.710 nan 8.310 nan 0.000 0.516 99 Y N 1.698 122.001 120.300 0.005 0.000 2.193 99 Y HA -0.231 4.319 4.550 0.000 0.000 0.285 99 Y C 2.669 178.604 175.900 0.058 0.000 1.166 99 Y CA 1.500 59.612 58.100 0.021 0.000 1.181 99 Y CB -0.180 38.259 38.460 -0.034 0.000 0.976 99 Y HN 0.752 nan 8.280 nan 0.000 0.520 100 K N 0.853 121.371 120.400 0.197 0.000 2.057 100 K HA -0.188 4.132 4.320 0.000 0.000 0.207 100 K C 2.073 178.729 176.600 0.093 0.000 1.049 100 K CA 1.260 57.615 56.287 0.114 0.000 0.931 100 K CB -0.033 32.511 32.500 0.074 0.000 0.714 100 K HN 0.068 nan 8.250 nan 0.000 0.440 101 K N -0.094 120.367 120.400 0.101 0.000 2.057 101 K HA -0.169 4.151 4.320 0.000 0.000 0.207 101 K C 2.041 178.687 176.600 0.076 0.000 1.049 101 K CA 1.550 57.879 56.287 0.070 0.000 0.931 101 K CB -0.302 32.243 32.500 0.075 0.000 0.714 101 K HN 0.216 nan 8.250 nan 0.000 0.440 102 F N 2.022 121.983 119.950 0.018 0.000 2.216 102 F HA -0.170 4.357 4.527 0.000 0.000 0.300 102 F C 2.172 177.958 175.800 -0.023 0.000 1.085 102 F CA 1.243 59.252 58.000 0.016 0.000 1.326 102 F CB 0.166 39.210 39.000 0.074 0.000 1.027 102 F HN -0.049 nan 8.300 nan 0.000 0.497 103 R N -0.044 120.462 120.500 0.011 0.000 2.115 103 R HA -0.125 4.215 4.340 0.000 0.000 0.226 103 R C 2.062 178.304 176.300 -0.097 0.000 1.100 103 R CA 1.488 57.543 56.100 -0.075 0.000 0.980 103 R CB -0.511 29.782 30.300 -0.011 0.000 0.875 103 R HN 0.465 nan 8.270 nan 0.000 0.445 104 Q N 0.748 120.508 119.800 -0.067 0.000 2.119 104 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 104 Q C 2.200 178.164 176.000 -0.060 0.000 0.972 104 Q CA 1.058 56.831 55.803 -0.049 0.000 0.847 104 Q CB -0.164 28.557 28.738 -0.029 0.000 0.903 104 Q HN 0.336 nan 8.270 nan 0.000 0.433 105 L N 0.441 121.568 121.223 -0.159 0.000 2.083 105 L HA -0.182 4.158 4.340 0.000 0.000 0.209 105 L C 2.374 179.249 176.870 0.007 0.000 1.083 105 L CA 1.070 55.830 54.840 -0.133 0.000 0.752 105 L CB -0.504 41.240 42.059 -0.525 0.000 0.899 105 L HN 0.278 nan 8.230 nan 0.000 0.433 106 I N -0.705 119.726 120.570 -0.231 0.000 2.226 106 I HA -0.274 3.896 4.170 0.000 0.000 0.245 106 I C 2.760 178.843 176.117 -0.057 0.000 1.100 106 I CA 0.922 62.112 61.300 -0.183 0.000 1.374 106 I CB -0.270 37.588 38.000 -0.236 0.000 1.057 106 I HN 0.321 nan 8.210 nan 0.000 0.413 107 Q N 0.396 120.170 119.800 -0.043 0.000 2.077 107 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 107 Q C 2.426 178.425 176.000 -0.003 0.000 0.989 107 Q CA 1.525 57.317 55.803 -0.017 0.000 0.853 107 Q CB -0.807 27.924 28.738 -0.011 0.000 0.907 107 Q HN 0.392 nan 8.270 nan 0.000 0.418 108 V N 0.884 120.820 119.914 0.037 0.000 2.358 108 V HA -0.123 3.997 4.120 0.000 0.000 0.246 108 V C 0.911 176.955 176.094 -0.083 0.000 1.047 108 V CA 1.466 63.775 62.300 0.015 0.000 1.035 108 V CB -0.302 31.601 31.823 0.134 0.000 0.658 108 V HN 0.354 nan 8.190 nan 0.000 0.452 109 N N -0.476 118.203 118.700 -0.034 0.000 2.747 109 N HA 0.195 4.935 4.740 0.000 0.000 0.262 109 N C -2.328 173.177 175.510 -0.009 0.000 1.261 109 N CA -1.450 51.533 53.050 -0.111 0.000 0.809 109 N CB 1.697 39.962 38.487 -0.369 0.000 1.450 109 N HN -0.056 nan 8.380 nan 0.000 0.560 110 P HA -0.049 nan 4.420 nan 0.000 0.229 110 P C 0.365 177.666 177.300 0.002 0.000 1.150 110 P CA 0.705 63.795 63.100 -0.016 0.000 0.765 110 P CB 0.565 32.255 31.700 -0.018 0.000 0.783 111 D N -0.121 120.284 120.400 0.008 0.000 2.158 111 D HA -0.171 4.469 4.640 0.000 0.000 0.197 111 D C 1.716 178.055 176.300 0.065 0.000 0.995 111 D CA 0.832 54.851 54.000 0.032 0.000 0.846 111 D CB -0.733 40.083 40.800 0.028 0.000 0.941 111 D HN 0.134 nan 8.370 nan 0.000 0.456 112 I N 0.111 120.733 120.570 0.088 0.000 2.546 112 I HA -0.093 4.078 4.170 0.000 0.000 0.255 112 I C 1.854 177.997 176.117 0.043 0.000 1.163 112 I CA 0.720 62.077 61.300 0.095 0.000 1.457 112 I CB 0.017 38.075 38.000 0.096 0.000 1.092 112 I HN 0.064 nan 8.210 nan 0.000 0.434 113 L N -0.880 120.346 121.223 0.004 0.000 2.156 113 L HA -0.154 4.186 4.340 0.000 0.000 0.208 113 L C 2.329 179.218 176.870 0.031 0.000 1.095 113 L CA 1.149 56.008 54.840 0.031 0.000 0.770 113 L CB -0.125 41.953 42.059 0.031 0.000 0.914 113 L HN 0.315 nan 8.230 nan 0.000 0.439 114 M N 0.013 119.631 119.600 0.030 0.000 2.077 114 M HA -0.194 4.286 4.480 0.000 0.000 0.261 114 M C 2.289 178.615 176.300 0.043 0.000 1.070 114 M CA 1.835 57.154 55.300 0.031 0.000 1.125 114 M CB -0.265 32.353 32.600 0.030 0.000 1.339 114 M HN 0.028 nan 8.290 nan 0.000 0.409 115 R N -0.508 120.035 120.500 0.072 0.000 2.091 115 R HA -0.169 4.172 4.340 0.000 0.000 0.238 115 R C 2.114 178.478 176.300 0.107 0.000 1.136 115 R CA 1.670 57.846 56.100 0.127 0.000 0.959 115 R CB -1.222 29.198 30.300 0.201 0.000 0.856 115 R HN 0.359 nan 8.270 nan 0.000 0.437 116 L N 1.013 122.191 121.223 -0.076 0.000 2.012 116 L HA -0.151 4.189 4.340 0.000 0.000 0.210 116 L C 1.928 178.740 176.870 -0.097 0.000 1.073 116 L CA 1.897 56.522 54.840 -0.359 0.000 0.748 116 L CB -0.620 41.084 42.059 -0.590 0.000 0.891 116 L HN -0.009 nan 8.230 nan 0.000 0.431 117 S N 0.050 115.734 115.700 -0.026 0.000 2.368 117 S HA -0.077 4.393 4.470 0.000 0.000 0.224 117 S C 2.122 176.724 174.600 0.004 0.000 1.029 117 S CA 0.993 59.188 58.200 -0.009 0.000 0.988 117 S CB -0.686 62.508 63.200 -0.010 0.000 0.838 117 S HN 0.694 nan 8.310 nan 0.000 0.462 118 A N 1.562 124.397 122.820 0.026 0.000 1.986 118 A HA -0.216 4.104 4.320 0.000 0.000 0.220 118 A C 2.115 179.730 177.584 0.051 0.000 1.171 118 A CA 1.490 53.551 52.037 0.040 0.000 0.640 118 A CB -0.562 18.472 19.000 0.058 0.000 0.811 118 A HN 0.572 nan 8.150 nan 0.000 0.451 119 Q N -1.130 118.714 119.800 0.073 0.000 2.123 119 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 119 Q C 2.184 178.218 176.000 0.057 0.000 0.966 119 Q CA 1.364 57.221 55.803 0.091 0.000 0.845 119 Q CB -0.244 28.594 28.738 0.166 0.000 0.907 119 Q HN 0.740 nan 8.270 nan 0.000 0.439 120 M N 0.220 119.840 119.600 0.033 0.000 2.175 120 M HA -0.107 4.373 4.480 0.000 0.000 0.264 120 M C 2.385 178.687 176.300 0.003 0.000 1.063 120 M CA 1.301 56.610 55.300 0.015 0.000 1.119 120 M CB -0.384 32.213 32.600 -0.005 0.000 1.377 120 M HN 0.194 nan 8.290 nan 0.000 0.415 121 A N 0.698 123.518 122.820 0.000 0.000 1.902 121 A HA -0.213 4.107 4.320 0.000 0.000 0.217 121 A C 2.149 179.738 177.584 0.007 0.000 1.181 121 A CA 2.075 54.109 52.037 -0.004 0.000 0.623 121 A CB -0.661 18.336 19.000 -0.004 0.000 0.818 121 A HN 0.437 nan 8.150 nan 0.000 0.443 122 R N -0.217 120.295 120.500 0.021 0.000 2.075 122 R HA -0.063 4.277 4.340 0.000 0.000 0.232 122 R C 2.231 178.545 176.300 0.023 0.000 1.126 122 R CA 1.701 57.816 56.100 0.026 0.000 0.963 122 R CB -0.345 29.978 30.300 0.039 0.000 0.858 122 R HN 0.508 nan 8.270 nan 0.000 0.435 123 R N -0.163 120.352 120.500 0.025 0.000 2.152 123 R HA -0.060 4.280 4.340 0.000 0.000 0.232 123 R C 2.144 178.450 176.300 0.010 0.000 1.117 123 R CA 1.368 57.480 56.100 0.021 0.000 0.981 123 R CB -0.252 30.062 30.300 0.024 0.000 0.870 123 R HN 0.272 nan 8.270 nan 0.000 0.451 124 L N 0.028 121.253 121.223 0.004 0.000 2.209 124 L HA -0.102 4.238 4.340 0.000 0.000 0.207 124 L C 2.386 179.256 176.870 -0.000 0.000 1.094 124 L CA 1.036 55.874 54.840 -0.003 0.000 0.790 124 L CB -0.170 41.882 42.059 -0.012 0.000 0.932 124 L HN 0.189 nan 8.230 nan 0.000 0.447 125 Q N -0.589 119.214 119.800 0.005 0.000 2.016 125 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 125 Q C 2.296 178.304 176.000 0.012 0.000 0.978 125 Q CA 1.630 57.438 55.803 0.009 0.000 0.833 125 Q CB -0.108 28.637 28.738 0.012 0.000 0.895 125 Q HN 0.305 nan 8.270 nan 0.000 0.427 126 V N 1.050 120.973 119.914 0.015 0.000 2.515 126 V HA -0.207 3.913 4.120 0.000 0.000 0.250 126 V C 2.083 178.185 176.094 0.013 0.000 1.058 126 V CA 1.098 63.409 62.300 0.018 0.000 1.064 126 V CB -0.370 31.467 31.823 0.024 0.000 0.675 126 V HN 0.426 nan 8.190 nan 0.000 0.461 127 L N -0.083 121.144 121.223 0.007 0.000 2.376 127 L HA -0.065 4.275 4.340 0.000 0.000 0.219 127 L C 2.578 179.444 176.870 -0.007 0.000 1.133 127 L CA 1.488 56.328 54.840 -0.002 0.000 0.816 127 L CB -0.865 41.190 42.059 -0.007 0.000 0.933 127 L HN 0.414 nan 8.230 nan 0.000 0.449 128 A N 0.744 123.563 122.820 -0.002 0.000 1.858 128 A HA -0.218 4.103 4.320 0.000 0.000 0.216 128 A C 2.098 179.683 177.584 0.002 0.000 1.190 128 A CA 1.742 53.778 52.037 -0.003 0.000 0.617 128 A CB -0.412 18.591 19.000 0.006 0.000 0.827 128 A HN 0.580 nan 8.150 nan 0.000 0.443 129 E N 0.728 120.940 120.200 0.019 0.000 2.051 129 E HA -0.296 4.054 4.350 0.000 0.000 0.192 129 E C 1.932 178.542 176.600 0.016 0.000 0.991 129 E CA 1.716 58.137 56.400 0.036 0.000 0.799 129 E CB -0.699 29.028 29.700 0.046 0.000 0.748 129 E HN 0.658 nan 8.360 nan 0.000 0.449 130 K N 1.365 121.769 120.400 0.006 0.000 2.089 130 K HA -0.154 4.166 4.320 0.000 0.000 0.210 130 K C 2.200 178.778 176.600 -0.038 0.000 1.048 130 K CA 1.845 58.129 56.287 -0.006 0.000 0.926 130 K CB -0.168 32.330 32.500 -0.002 0.000 0.714 130 K HN 0.058 nan 8.250 nan 0.000 0.448 131 V N 0.575 120.457 119.914 -0.053 0.000 2.667 131 V HA -0.094 4.026 4.120 0.000 0.000 0.252 131 V C 2.345 178.334 176.094 -0.174 0.000 1.065 131 V CA 1.785 64.030 62.300 -0.091 0.000 1.083 131 V CB -0.768 31.011 31.823 -0.073 0.000 0.692 131 V HN 0.638 nan 8.190 nan 0.000 0.468 132 G N 0.479 109.173 108.800 -0.176 0.000 2.459 132 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 132 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 132 G C 1.371 175.952 174.900 -0.531 0.000 1.183 132 G CA 1.283 46.157 45.100 -0.376 0.000 0.776 132 G HN 0.598 nan 8.290 nan 0.000 0.552 133 N N -0.106 118.515 118.700 -0.131 0.000 2.061 133 N HA -0.130 4.610 4.740 0.000 0.000 0.193 133 N C 2.040 177.508 175.510 -0.069 0.000 1.030 133 N CA 0.832 53.879 53.050 -0.005 0.000 0.856 133 N CB -0.190 38.317 38.487 0.032 0.000 1.023 133 N HN 0.080 nan 8.380 nan 0.000 0.424 134 L N 0.858 122.017 121.223 -0.107 0.000 2.129 134 L HA -0.164 4.176 4.340 0.000 0.000 0.212 134 L C 2.231 179.031 176.870 -0.116 0.000 1.087 134 L CA 1.437 56.223 54.840 -0.090 0.000 0.757 134 L CB -1.251 40.755 42.059 -0.088 0.000 0.896 134 L HN 0.202 nan 8.230 nan 0.000 0.434 135 A N -2.288 120.384 122.820 -0.245 0.000 1.943 135 A HA -0.035 4.285 4.320 0.000 0.000 0.213 135 A C 1.932 179.449 177.584 -0.111 0.000 1.181 135 A CA 0.439 52.330 52.037 -0.245 0.000 0.653 135 A CB -0.450 18.312 19.000 -0.396 0.000 0.833 135 A HN 0.277 nan 8.150 nan 0.000 0.451 136 F N 0.122 120.072 119.950 -0.000 0.000 2.367 136 F HA 0.288 4.814 4.527 -0.001 0.000 0.298 136 F C 0.709 176.508 175.800 -0.001 0.000 1.094 136 F CA 0.061 58.061 58.000 -0.000 0.000 1.409 136 F CB -0.442 38.558 39.000 0.000 0.000 1.064 136 F HN -0.023 nan 8.300 nan 0.000 0.528 137 L N 0.452 121.768 121.223 0.154 0.000 2.362 137 L HA 0.354 4.694 4.340 0.000 0.000 0.271 137 L C -0.381 176.518 176.870 0.048 0.000 1.002 137 L CA -1.311 53.584 54.840 0.092 0.000 0.818 137 L CB 1.576 43.682 42.059 0.080 0.000 1.298 137 L HN -0.074 nan 8.230 nan 0.000 0.420 138 D N 0.941 121.364 120.400 0.038 0.000 2.433 138 D HA 0.042 4.682 4.640 0.000 0.000 0.255 138 D C 1.038 177.347 176.300 0.016 0.000 1.226 138 D CA -0.583 53.430 54.000 0.022 0.000 1.015 138 D CB 0.969 41.780 40.800 0.018 0.000 1.091 138 D HN 0.230 nan 8.370 nan 0.000 0.527 139 V N 0.263 120.182 119.914 0.009 0.000 2.317 139 V HA -0.300 3.820 4.120 0.000 0.000 0.251 139 V C 1.893 177.991 176.094 0.007 0.000 1.065 139 V CA 3.014 65.318 62.300 0.006 0.000 1.049 139 V CB -0.915 30.909 31.823 0.002 0.000 0.651 139 V HN 0.747 nan 8.190 nan 0.000 0.450 140 T N 0.258 114.816 114.554 0.007 0.000 2.708 140 T HA -0.050 4.300 4.350 0.000 0.000 0.266 140 T C 1.745 176.451 174.700 0.010 0.000 1.037 140 T CA 1.569 63.673 62.100 0.006 0.000 1.146 140 T CB -0.950 67.921 68.868 0.005 0.000 0.865 140 T HN 0.712 nan 8.240 nan 0.000 0.435 141 G N 1.435 110.245 108.800 0.016 0.000 2.440 141 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 141 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 141 G C 1.719 176.634 174.900 0.024 0.000 1.154 141 G CA 0.579 45.693 45.100 0.023 0.000 0.767 141 G HN 0.421 nan 8.290 nan 0.000 0.552 142 R N -0.234 120.280 120.500 0.022 0.000 2.115 142 R HA 0.122 4.462 4.340 0.000 0.000 0.230 142 R C 2.544 178.854 176.300 0.015 0.000 1.111 142 R CA 0.847 56.959 56.100 0.020 0.000 0.976 142 R CB -0.307 30.001 30.300 0.014 0.000 0.870 142 R HN 0.384 nan 8.270 nan 0.000 0.445 143 I N 0.351 120.927 120.570 0.011 0.000 2.252 143 I HA -0.234 3.936 4.170 0.000 0.000 0.245 143 I C 2.524 178.645 176.117 0.007 0.000 1.102 143 I CA 1.071 62.376 61.300 0.007 0.000 1.385 143 I CB -0.361 37.641 38.000 0.003 0.000 1.064 143 I HN 0.207 nan 8.210 nan 0.000 0.414 144 A N 0.167 122.991 122.820 0.007 0.000 1.883 144 A HA -0.302 4.018 4.320 0.000 0.000 0.217 144 A C 2.234 179.823 177.584 0.008 0.000 1.186 144 A CA 1.858 53.897 52.037 0.005 0.000 0.624 144 A CB -0.681 18.321 19.000 0.005 0.000 0.822 144 A HN 0.364 nan 8.150 nan 0.000 0.444 145 Q N -0.245 119.565 119.800 0.015 0.000 2.112 145 Q HA -0.138 4.203 4.340 0.000 0.000 0.206 145 Q C 2.051 178.062 176.000 0.018 0.000 0.987 145 Q CA 2.526 58.341 55.803 0.020 0.000 0.858 145 Q CB -1.145 27.611 28.738 0.030 0.000 0.905 145 Q HN 0.602 nan 8.270 nan 0.000 0.420 146 T N 0.628 115.193 114.554 0.017 0.000 2.821 146 T HA -0.059 4.291 4.350 0.000 0.000 0.267 146 T C 1.744 176.452 174.700 0.013 0.000 1.046 146 T CA 1.227 63.338 62.100 0.018 0.000 1.139 146 T CB -0.167 68.712 68.868 0.019 0.000 0.871 146 T HN 0.227 nan 8.240 nan 0.000 0.454 147 L N 0.360 121.587 121.223 0.007 0.000 2.027 147 L HA -0.017 4.323 4.340 0.000 0.000 0.206 147 L C 2.504 179.374 176.870 0.000 0.000 1.074 147 L CA 1.041 55.882 54.840 0.000 0.000 0.745 147 L CB -0.672 41.383 42.059 -0.006 0.000 0.898 147 L HN 0.234 nan 8.230 nan 0.000 0.433 148 L N -0.077 121.148 121.223 0.003 0.000 1.990 148 L HA -0.292 4.048 4.340 0.000 0.000 0.213 148 L C 2.286 179.160 176.870 0.008 0.000 1.072 148 L CA 1.968 56.811 54.840 0.004 0.000 0.755 148 L CB -0.812 41.252 42.059 0.007 0.000 0.889 148 L HN 0.407 nan 8.230 nan 0.000 0.432 149 N N -0.130 118.577 118.700 0.012 0.000 2.061 149 N HA -0.226 4.514 4.740 0.000 0.000 0.193 149 N C 1.923 177.439 175.510 0.010 0.000 1.030 149 N CA 1.059 54.118 53.050 0.015 0.000 0.856 149 N CB -0.201 38.298 38.487 0.021 0.000 1.023 149 N HN 0.252 nan 8.380 nan 0.000 0.424 150 L N 0.528 121.756 121.223 0.008 0.000 2.131 150 L HA -0.092 4.248 4.340 0.000 0.000 0.210 150 L C 2.299 179.169 176.870 -0.001 0.000 1.092 150 L CA 0.663 55.504 54.840 0.002 0.000 0.759 150 L CB -0.331 41.728 42.059 0.001 0.000 0.903 150 L HN 0.220 nan 8.230 nan 0.000 0.435 151 A N -0.886 121.934 122.820 0.000 0.000 2.206 151 A HA -0.075 4.245 4.320 0.000 0.000 0.211 151 A C 2.050 179.636 177.584 0.004 0.000 1.158 151 A CA 0.834 52.871 52.037 0.000 0.000 0.761 151 A CB -0.172 18.826 19.000 -0.003 0.000 0.801 151 A HN 0.283 nan 8.150 nan 0.000 0.473 152 K N -0.206 120.197 120.400 0.005 0.000 2.358 152 K HA 0.119 4.439 4.320 0.000 0.000 0.197 152 K C -0.046 176.558 176.600 0.005 0.000 1.025 152 K CA -0.107 56.184 56.287 0.007 0.000 1.104 152 K CB 0.320 32.825 32.500 0.009 0.000 0.855 152 K HN 0.597 nan 8.250 nan 0.000 0.531 153 Q N 0.674 120.475 119.800 0.002 0.000 2.373 153 Q HA 0.042 4.382 4.340 0.000 0.000 0.255 153 Q C -1.969 174.030 176.000 -0.002 0.000 0.980 153 Q CA -1.636 54.166 55.803 -0.001 0.000 0.882 153 Q CB 0.560 29.293 28.738 -0.009 0.000 1.249 153 Q HN -0.104 nan 8.270 nan 0.000 0.438 154 P HA -0.217 nan 4.420 nan 0.000 0.218 154 P C 0.375 177.673 177.300 -0.003 0.000 1.146 154 P CA 1.452 64.551 63.100 -0.001 0.000 0.813 154 P CB 0.129 31.828 31.700 -0.002 0.000 0.778 155 D N -1.156 119.239 120.400 -0.009 0.000 2.355 155 D HA 0.051 4.691 4.640 0.000 0.000 0.218 155 D C 0.563 176.860 176.300 -0.005 0.000 1.004 155 D CA -0.043 53.950 54.000 -0.010 0.000 0.880 155 D CB -0.951 39.836 40.800 -0.021 0.000 0.911 155 D HN 0.033 nan 8.370 nan 0.000 0.528 156 A N 0.434 123.254 122.820 -0.001 0.000 2.511 156 A HA 0.346 4.666 4.320 0.000 0.000 0.242 156 A C 0.273 177.865 177.584 0.014 0.000 1.069 156 A CA -0.161 51.879 52.037 0.005 0.000 0.763 156 A CB -0.092 18.912 19.000 0.006 0.000 1.001 156 A HN 0.275 nan 8.150 nan 0.000 0.498 157 M N 2.193 121.807 119.600 0.023 0.000 2.277 157 M HA 0.256 4.737 4.480 0.000 0.000 0.350 157 M C 1.065 177.397 176.300 0.053 0.000 1.180 157 M CA -0.142 55.178 55.300 0.034 0.000 1.103 157 M CB 1.467 34.091 32.600 0.040 0.000 1.577 157 M HN 0.886 nan 8.290 nan 0.000 0.459 158 T N -0.132 114.449 114.554 0.046 0.000 2.932 158 T HA 0.103 4.453 4.350 0.000 0.000 0.312 158 T C -0.511 174.249 174.700 0.100 0.000 1.071 158 T CA -0.185 61.950 62.100 0.058 0.000 1.128 158 T CB 0.466 69.351 68.868 0.027 0.000 0.984 158 T HN 0.720 nan 8.240 nan 0.000 0.549 159 H N 2.547 121.618 119.070 0.002 0.000 2.851 159 H HA 0.324 4.881 4.556 0.001 0.000 0.372 159 H C -2.321 173.008 175.328 0.003 0.000 1.158 159 H CA -2.023 54.027 56.048 0.003 0.000 1.159 159 H CB 2.408 32.173 29.762 0.004 0.000 1.757 159 H HN 0.388 nan 8.280 nan 0.000 0.546 160 P HA -0.078 nan 4.420 nan 0.000 0.221 160 P C 0.453 177.795 177.300 0.070 0.000 1.145 160 P CA 1.176 64.188 63.100 -0.147 0.000 0.795 160 P CB 0.450 32.012 31.700 -0.231 0.000 0.775 161 D N -2.095 118.545 120.400 0.400 0.000 2.379 161 D HA 0.212 4.852 4.640 0.000 0.000 0.208 161 D C 1.357 177.760 176.300 0.171 0.000 1.065 161 D CA 0.777 54.937 54.000 0.267 0.000 0.848 161 D CB 1.206 42.152 40.800 0.243 0.000 0.949 161 D HN 0.181 nan 8.370 nan 0.000 0.509 162 G N 0.296 109.222 108.800 0.210 0.000 2.458 162 G HA2 0.090 4.050 3.960 0.000 0.000 0.066 162 G HA3 0.090 4.050 3.960 0.000 0.000 0.066 162 G C -1.316 173.640 174.900 0.093 0.000 0.986 162 G CA -0.591 44.564 45.100 0.090 0.000 1.131 162 G HN -0.055 nan 8.290 nan 0.000 0.453 163 M N 1.379 120.998 119.600 0.032 0.000 2.321 163 M HA 0.527 5.007 4.480 0.000 0.000 0.315 163 M C -0.497 175.796 176.300 -0.012 0.000 1.052 163 M CA -0.530 54.789 55.300 0.032 0.000 0.936 163 M CB 1.408 34.018 32.600 0.018 0.000 1.639 163 M HN 0.682 nan 8.290 nan 0.000 0.433 164 Q N 4.001 123.812 119.800 0.019 0.000 2.256 164 Q HA 0.800 5.140 4.340 0.000 0.000 0.257 164 Q C -1.376 174.624 176.000 -0.001 0.000 0.936 164 Q CA -0.533 55.263 55.803 -0.013 0.000 0.903 164 Q CB 1.654 30.424 28.738 0.053 0.000 1.263 164 Q HN 0.807 nan 8.270 nan 0.000 0.440 165 I N 0.201 120.763 120.570 -0.014 0.000 2.934 165 I HA 0.576 4.746 4.170 0.000 0.000 0.306 165 I C -1.321 174.793 176.117 -0.005 0.000 1.110 165 I CA -1.140 60.156 61.300 -0.007 0.000 1.019 165 I CB 2.122 40.115 38.000 -0.011 0.000 1.227 165 I HN 0.461 nan 8.210 nan 0.000 0.434 166 K N 5.355 125.752 120.400 -0.006 0.000 2.339 166 K HA 0.730 5.050 4.320 0.000 0.000 0.264 166 K C -1.885 174.709 176.600 -0.010 0.000 0.986 166 K CA -0.380 55.904 56.287 -0.005 0.000 0.866 166 K CB 2.207 34.704 32.500 -0.005 0.000 1.103 166 K HN 0.939 nan 8.250 nan 0.000 0.441 167 I N 1.508 122.075 120.570 -0.004 0.000 2.785 167 I HA 0.183 4.353 4.170 0.000 0.000 0.293 167 I C -0.616 175.503 176.117 0.004 0.000 1.446 167 I CA -0.159 61.140 61.300 -0.002 0.000 1.028 167 I CB 2.372 40.372 38.000 0.000 0.000 1.349 167 I HN 0.884 nan 8.210 nan 0.000 0.438 168 T N 2.470 117.029 114.554 0.007 0.000 2.824 168 T HA 0.431 4.781 4.350 0.000 0.000 0.277 168 T C 1.059 175.765 174.700 0.009 0.000 0.975 168 T CA -0.173 61.932 62.100 0.008 0.000 0.966 168 T CB 1.291 70.163 68.868 0.007 0.000 1.054 168 T HN 0.738 nan 8.240 nan 0.000 0.533 169 R N -0.343 120.161 120.500 0.007 0.000 2.096 169 R HA -0.052 4.288 4.340 0.000 0.000 0.235 169 R C 2.740 179.042 176.300 0.004 0.000 1.127 169 R CA 1.616 57.719 56.100 0.005 0.000 0.968 169 R CB -0.283 30.019 30.300 0.004 0.000 0.861 169 R HN 0.739 nan 8.270 nan 0.000 0.440 170 Q N -0.041 119.761 119.800 0.004 0.000 2.187 170 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 170 Q C 1.421 177.427 176.000 0.010 0.000 0.957 170 Q CA 1.169 56.972 55.803 0.000 0.000 0.857 170 Q CB 0.316 29.051 28.738 -0.005 0.000 0.929 170 Q HN 0.419 nan 8.270 nan 0.000 0.453 171 E N 0.406 120.620 120.200 0.024 0.000 2.072 171 E HA -0.164 4.186 4.350 0.000 0.000 0.191 171 E C 1.981 178.608 176.600 0.044 0.000 0.985 171 E CA 1.073 57.503 56.400 0.050 0.000 0.801 171 E CB -0.051 29.690 29.700 0.068 0.000 0.750 171 E HN 0.369 nan 8.360 nan 0.000 0.452 172 I N 1.176 121.763 120.570 0.029 0.000 2.194 172 I HA -0.245 3.925 4.170 0.000 0.000 0.246 172 I C 2.578 178.703 176.117 0.013 0.000 1.093 172 I CA 1.373 62.687 61.300 0.022 0.000 1.355 172 I CB -0.857 37.151 38.000 0.013 0.000 1.046 172 I HN 0.203 nan 8.210 nan 0.000 0.413 173 G N 0.156 108.959 108.800 0.005 0.000 2.442 173 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 173 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 173 G C 1.589 176.483 174.900 -0.010 0.000 1.141 173 G CA 0.468 45.566 45.100 -0.004 0.000 0.763 173 G HN 0.451 nan 8.290 nan 0.000 0.554 174 Q N -0.477 119.318 119.800 -0.008 0.000 2.230 174 Q HA 0.144 4.484 4.340 0.000 0.000 0.202 174 Q C 2.548 178.534 176.000 -0.022 0.000 0.963 174 Q CA 0.474 56.262 55.803 -0.024 0.000 0.866 174 Q CB -0.031 28.691 28.738 -0.027 0.000 0.931 174 Q HN 0.530 nan 8.270 nan 0.000 0.452 175 I N 0.233 120.807 120.570 0.007 0.000 2.286 175 I HA -0.165 4.005 4.170 0.000 0.000 0.245 175 I C 2.019 178.137 176.117 0.001 0.000 1.104 175 I CA 0.904 62.212 61.300 0.014 0.000 1.397 175 I CB 0.015 38.044 38.000 0.047 0.000 1.072 175 I HN 0.103 nan 8.210 nan 0.000 0.417 176 V N -1.913 118.001 119.914 0.000 0.000 3.647 176 V HA 0.476 4.596 4.120 0.000 0.000 0.279 176 V C 1.221 177.308 176.094 -0.010 0.000 1.314 176 V CA 0.296 62.594 62.300 -0.003 0.000 1.125 176 V CB -0.412 31.412 31.823 0.002 0.000 0.907 176 V HN 0.528 nan 8.190 nan 0.000 0.434 177 G N 0.609 109.399 108.800 -0.016 0.000 2.182 177 G HA2 -0.231 3.730 3.960 0.000 0.000 0.248 177 G HA3 -0.231 3.730 3.960 0.000 0.000 0.248 177 G C 0.091 174.981 174.900 -0.017 0.000 1.042 177 G CA 0.446 45.534 45.100 -0.019 0.000 0.775 177 G HN 1.673 nan 8.290 nan 0.000 0.501 178 C N -1.108 118.183 119.300 -0.015 0.000 3.044 178 C HA 0.966 5.427 4.460 0.000 0.000 0.315 178 C C 0.987 175.968 174.990 -0.016 0.000 1.320 178 C CA -0.138 58.872 59.018 -0.013 0.000 1.582 178 C CB 1.418 29.153 27.740 -0.009 0.000 2.039 178 C HN 1.745 nan 8.230 nan 0.000 0.466 179 S N 0.977 116.668 115.700 -0.015 0.000 2.585 179 S HA 0.235 4.705 4.470 0.000 0.000 0.273 179 S C 1.315 175.908 174.600 -0.012 0.000 1.339 179 S CA 0.086 58.276 58.200 -0.016 0.000 1.028 179 S CB 0.548 63.739 63.200 -0.015 0.000 0.906 179 S HN 1.159 nan 8.310 nan 0.000 0.528 180 R N 1.481 121.974 120.500 -0.013 0.000 2.159 180 R HA -0.197 4.144 4.340 0.000 0.000 0.237 180 R C 1.861 178.158 176.300 -0.006 0.000 1.131 180 R CA 1.752 57.847 56.100 -0.008 0.000 0.982 180 R CB -0.788 29.507 30.300 -0.009 0.000 0.868 180 R HN 0.930 nan 8.270 nan 0.000 0.453 181 E N 1.276 121.472 120.200 -0.007 0.000 2.047 181 E HA -0.136 4.214 4.350 0.000 0.000 0.191 181 E C 1.312 177.909 176.600 -0.005 0.000 0.987 181 E CA 1.710 58.107 56.400 -0.005 0.000 0.799 181 E CB -0.246 29.450 29.700 -0.006 0.000 0.752 181 E HN 0.289 nan 8.360 nan 0.000 0.449 182 T N 0.914 115.464 114.554 -0.006 0.000 2.759 182 T HA -0.116 4.234 4.350 0.000 0.000 0.269 182 T C 1.944 176.641 174.700 -0.004 0.000 1.042 182 T CA 1.393 63.490 62.100 -0.005 0.000 1.140 182 T CB -0.162 68.702 68.868 -0.006 0.000 0.864 182 T HN 0.052 nan 8.240 nan 0.000 0.455 183 V N 1.187 121.099 119.914 -0.004 0.000 2.427 183 V HA -0.074 4.046 4.120 0.000 0.000 0.248 183 V C 2.818 178.911 176.094 -0.003 0.000 1.051 183 V CA 1.905 64.204 62.300 -0.003 0.000 1.048 183 V CB -1.243 30.579 31.823 -0.001 0.000 0.666 183 V HN 0.586 nan 8.190 nan 0.000 0.456 184 G N -0.401 108.398 108.800 -0.002 0.000 2.418 184 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 184 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 184 G C 1.756 176.654 174.900 -0.002 0.000 1.158 184 G CA 0.562 45.661 45.100 -0.000 0.000 0.771 184 G HN 0.390 nan 8.290 nan 0.000 0.545 185 R N -0.262 120.236 120.500 -0.003 0.000 2.073 185 R HA 0.030 4.370 4.340 0.000 0.000 0.234 185 R C 2.599 178.895 176.300 -0.006 0.000 1.134 185 R CA 1.254 57.352 56.100 -0.004 0.000 0.952 185 R CB -0.401 29.897 30.300 -0.003 0.000 0.850 185 R HN 0.380 nan 8.270 nan 0.000 0.433 186 I N 0.760 121.327 120.570 -0.006 0.000 2.353 186 I HA -0.240 3.930 4.170 0.000 0.000 0.248 186 I C 2.257 178.368 176.117 -0.010 0.000 1.119 186 I CA 0.885 62.181 61.300 -0.007 0.000 1.417 186 I CB -0.124 37.873 38.000 -0.004 0.000 1.078 186 I HN 0.155 nan 8.210 nan 0.000 0.421 187 L N 0.687 121.903 121.223 -0.011 0.000 2.081 187 L HA -0.264 4.076 4.340 0.000 0.000 0.212 187 L C 2.573 179.428 176.870 -0.024 0.000 1.080 187 L CA 1.385 56.215 54.840 -0.017 0.000 0.754 187 L CB -0.544 41.507 42.059 -0.015 0.000 0.893 187 L HN 0.227 nan 8.230 nan 0.000 0.433 188 K N 0.493 120.881 120.400 -0.019 0.000 2.097 188 K HA -0.184 4.136 4.320 0.000 0.000 0.205 188 K C 2.083 178.670 176.600 -0.023 0.000 1.050 188 K CA 1.417 57.691 56.287 -0.023 0.000 0.938 188 K CB -0.223 32.269 32.500 -0.014 0.000 0.718 188 K HN 0.144 nan 8.250 nan 0.000 0.442 189 M N 0.009 119.599 119.600 -0.017 0.000 2.086 189 M HA -0.126 4.355 4.480 0.000 0.000 0.261 189 M C 1.653 177.942 176.300 -0.018 0.000 1.067 189 M CA 1.598 56.889 55.300 -0.015 0.000 1.116 189 M CB -0.098 32.496 32.600 -0.010 0.000 1.348 189 M HN 0.203 nan 8.290 nan 0.000 0.407 190 L N -0.133 121.078 121.223 -0.020 0.000 2.083 190 L HA -0.223 4.117 4.340 0.000 0.000 0.209 190 L C 2.368 179.219 176.870 -0.031 0.000 1.083 190 L CA 1.510 56.337 54.840 -0.022 0.000 0.752 190 L CB -0.824 41.222 42.059 -0.021 0.000 0.899 190 L HN 0.439 nan 8.230 nan 0.000 0.433 191 E N 0.394 120.570 120.200 -0.040 0.000 2.038 191 E HA -0.260 4.090 4.350 0.000 0.000 0.195 191 E C 1.674 178.248 176.600 -0.044 0.000 1.000 191 E CA 1.720 58.088 56.400 -0.054 0.000 0.803 191 E CB 0.114 29.773 29.700 -0.070 0.000 0.750 191 E HN 0.385 nan 8.360 nan 0.000 0.448 192 D N 0.030 120.410 120.400 -0.034 0.000 2.263 192 D HA -0.125 4.516 4.640 0.000 0.000 0.208 192 D C 1.320 177.607 176.300 -0.021 0.000 0.971 192 D CA 0.781 54.765 54.000 -0.026 0.000 0.867 192 D CB -0.074 40.715 40.800 -0.020 0.000 0.929 192 D HN 0.283 nan 8.370 nan 0.000 0.492 193 Q N -0.061 119.726 119.800 -0.021 0.000 2.444 193 Q HA 0.050 4.390 4.340 0.000 0.000 0.206 193 Q C -0.445 175.543 176.000 -0.019 0.000 0.948 193 Q CA -0.148 55.644 55.803 -0.017 0.000 0.946 193 Q CB -0.205 28.524 28.738 -0.015 0.000 1.027 193 Q HN 0.303 nan 8.270 nan 0.000 0.513 194 N N -0.351 118.335 118.700 -0.024 0.000 2.725 194 N HA -0.221 4.519 4.740 0.000 0.000 0.251 194 N C 0.021 175.516 175.510 -0.025 0.000 1.031 194 N CA 0.096 53.131 53.050 -0.025 0.000 0.720 194 N CB -0.879 37.598 38.487 -0.018 0.000 0.930 194 N HN 0.280 nan 8.380 nan 0.000 0.543 195 L N -0.807 120.398 121.223 -0.030 0.000 2.500 195 L HA 0.389 4.729 4.340 0.000 0.000 0.219 195 L C 0.995 177.842 176.870 -0.038 0.000 1.057 195 L CA 0.369 55.192 54.840 -0.028 0.000 0.854 195 L CB 0.177 42.223 42.059 -0.022 0.000 1.078 195 L HN 0.374 nan 8.230 nan 0.000 0.480 196 I N -4.762 115.778 120.570 -0.050 0.000 3.095 196 I HA 0.529 4.699 4.170 0.000 0.000 0.310 196 I C -0.658 175.405 176.117 -0.091 0.000 1.196 196 I CA -0.650 60.609 61.300 -0.068 0.000 0.985 196 I CB 2.351 40.314 38.000 -0.061 0.000 1.250 196 I HN -0.263 nan 8.210 nan 0.000 0.446 197 S N 2.795 118.425 115.700 -0.118 0.000 2.456 197 S HA 0.837 5.307 4.470 0.000 0.000 0.316 197 S C -0.473 174.037 174.600 -0.149 0.000 1.089 197 S CA -0.281 57.827 58.200 -0.153 0.000 1.101 197 S CB 1.066 64.171 63.200 -0.159 0.000 0.995 197 S HN 1.025 nan 8.310 nan 0.000 0.468 198 A N 4.642 127.352 122.820 -0.183 0.000 2.271 198 A HA 0.770 5.090 4.320 0.000 0.000 0.317 198 A C -0.231 177.297 177.584 -0.094 0.000 1.245 198 A CA -0.360 51.614 52.037 -0.105 0.000 0.857 198 A CB 0.351 19.311 19.000 -0.067 0.000 1.175 198 A HN 1.120 nan 8.150 nan 0.000 0.512 199 H N 1.120 120.178 119.070 -0.020 0.000 4.915 199 H HA 0.252 4.808 4.556 0.000 0.000 0.308 199 H C 1.595 176.917 175.328 -0.009 0.000 1.250 199 H CA -0.352 55.688 56.048 -0.012 0.000 0.355 199 H CB 0.456 30.213 29.762 -0.009 0.000 1.442 199 H HN 0.701 nan 8.280 nan 0.000 0.543 200 G N 0.561 109.434 108.800 0.121 0.000 2.679 200 G HA2 0.099 4.059 3.960 0.000 0.000 0.212 200 G HA3 0.099 4.059 3.960 0.000 0.000 0.212 200 G C 0.200 175.124 174.900 0.039 0.000 1.137 200 G CA 0.738 45.861 45.100 0.038 0.000 0.787 200 G HN 0.138 nan 8.290 nan 0.000 0.534 201 K N -1.806 118.626 120.400 0.053 0.000 2.614 201 K HA 0.349 4.669 4.320 0.000 0.000 0.293 201 K C -1.595 175.013 176.600 0.014 0.000 1.045 201 K CA -0.632 55.671 56.287 0.028 0.000 0.880 201 K CB 1.324 33.839 32.500 0.023 0.000 1.552 201 K HN -0.082 nan 8.250 nan 0.000 0.404 202 T N 1.601 116.147 114.554 -0.013 0.000 2.792 202 T HA 0.512 4.862 4.350 0.000 0.000 0.280 202 T C -0.261 174.393 174.700 -0.076 0.000 0.990 202 T CA -0.515 61.562 62.100 -0.038 0.000 0.960 202 T CB 0.398 69.249 68.868 -0.028 0.000 0.939 202 T HN 0.266 nan 8.240 nan 0.000 0.439 203 I N 3.526 124.019 120.570 -0.129 0.000 2.312 203 I HA 0.348 4.519 4.170 0.000 0.000 0.290 203 I C -0.162 175.871 176.117 -0.140 0.000 1.008 203 I CA -0.879 60.297 61.300 -0.208 0.000 1.226 203 I CB 1.373 39.121 38.000 -0.421 0.000 1.371 203 I HN 0.246 nan 8.210 nan 0.000 0.468 204 V N 7.458 127.313 119.914 -0.098 0.000 2.465 204 V HA 0.240 4.360 4.120 0.000 0.000 0.279 204 V C 0.534 176.598 176.094 -0.050 0.000 1.045 204 V CA -0.643 61.621 62.300 -0.060 0.000 0.938 204 V CB 1.242 33.045 31.823 -0.034 0.000 0.986 204 V HN 0.705 nan 8.190 nan 0.000 0.467 205 V N 0.000 119.890 119.914 -0.041 0.000 2.409 205 V HA 0.000 4.120 4.120 0.000 0.000 0.244 205 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 205 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556