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 1t60_1_X DATA FIRST_RESID 4 DATA SEQUENCE GYLLVKHSQT DQEPMcPVGM NKLWSGYSLL YFEGQEKAHN QDLGLAGScL DATA SEQUENCE ARFSTMPFLY cNPGDVcYYA SRNDKSYWLS TTAPLPMMPV AEEDIRPYIS DATA SEQUENCE RcSVcEAPAV AIAVHSQDVS IPHcPAGWRS LWIGYSFLMH TAAGDEGGGQ DATA SEQUENCE SLVSPGScLE DFRATPFIEc NGARGTcHYY ANKYSFWLTT IPEQSFQGTP DATA SEQUENCE SADTLKAGLI RTHISRcQVc MKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.955 174.900 0.092 0.000 0.946 4 G CA 0.000 45.143 45.100 0.071 0.000 0.502 5 Y N 1.828 122.132 120.300 0.006 0.000 2.903 5 Y HA 0.301 4.851 4.550 0.000 0.000 0.338 5 Y C 0.252 176.156 175.900 0.006 0.000 1.265 5 Y CA 0.398 58.505 58.100 0.012 0.000 1.532 5 Y CB 0.492 38.958 38.460 0.009 0.000 1.293 5 Y HN 0.347 nan 8.280 nan 0.000 0.609 6 L N 8.425 129.195 121.223 -0.755 0.000 2.277 6 L HA 0.264 4.604 4.340 0.000 0.000 0.284 6 L C -0.867 175.624 176.870 -0.632 0.000 1.028 6 L CA -0.845 53.682 54.840 -0.523 0.000 0.835 6 L CB 0.853 42.693 42.059 -0.366 0.000 1.215 6 L HN 0.547 nan 8.230 nan 0.000 0.425 7 L N 5.235 126.357 121.223 -0.169 0.000 2.290 7 L HA 0.403 4.743 4.340 0.000 0.000 0.284 7 L C -0.333 176.530 176.870 -0.011 0.000 1.078 7 L CA 0.131 55.027 54.840 0.094 0.000 0.815 7 L CB 1.347 43.560 42.059 0.257 0.000 1.162 7 L HN 0.235 nan 8.230 nan 0.000 0.435 8 V N 5.661 125.600 119.914 0.042 0.000 2.417 8 V HA 0.524 4.644 4.120 0.000 0.000 0.291 8 V C -0.122 175.963 176.094 -0.015 0.000 1.024 8 V CA -0.842 61.418 62.300 -0.066 0.000 0.861 8 V CB 1.386 33.164 31.823 -0.076 0.000 0.985 8 V HN 0.655 nan 8.190 nan 0.000 0.436 9 K N 3.663 123.941 120.400 -0.204 0.000 2.324 9 K HA 0.573 4.893 4.320 0.000 0.000 0.253 9 K C -1.197 175.151 176.600 -0.419 0.000 0.932 9 K CA -0.794 55.329 56.287 -0.273 0.000 0.799 9 K CB 2.176 34.537 32.500 -0.233 0.000 1.154 9 K HN 0.681 nan 8.250 nan 0.000 0.425 10 H N 1.163 120.160 119.070 -0.122 0.000 2.539 10 H HA 0.069 4.625 4.556 0.000 0.000 0.332 10 H C 1.000 176.267 175.328 -0.102 0.000 1.031 10 H CA -0.218 55.798 56.048 -0.054 0.000 1.206 10 H CB 1.944 31.718 29.762 0.020 0.000 1.446 10 H HN 0.769 nan 8.280 nan 0.000 0.496 11 S N 2.278 117.986 115.700 0.014 0.000 2.428 11 S HA -0.142 4.328 4.470 0.000 0.000 0.230 11 S C 0.819 175.421 174.600 0.004 0.000 1.014 11 S CA 0.613 58.796 58.200 -0.027 0.000 0.957 11 S CB 0.069 63.248 63.200 -0.036 0.000 0.784 11 S HN 0.773 nan 8.310 nan 0.000 0.499 12 Q N 0.845 120.678 119.800 0.056 0.000 2.481 12 Q HA -0.168 4.172 4.340 0.000 0.000 0.258 12 Q C 0.122 176.139 176.000 0.028 0.000 0.961 12 Q CA 1.083 56.917 55.803 0.053 0.000 1.121 12 Q CB -2.524 26.234 28.738 0.034 0.000 1.503 12 Q HN 0.948 nan 8.270 nan 0.000 0.544 13 T N -4.310 110.254 114.554 0.016 0.000 2.778 13 T HA 0.430 4.780 4.350 0.000 0.000 0.293 13 T C 0.093 174.785 174.700 -0.014 0.000 1.144 13 T CA -0.275 61.819 62.100 -0.010 0.000 1.010 13 T CB 1.369 70.222 68.868 -0.025 0.000 1.325 13 T HN 0.061 nan 8.240 nan 0.000 0.515 14 D N -0.531 119.848 120.400 -0.036 0.000 2.325 14 D HA 0.116 4.756 4.640 0.000 0.000 0.225 14 D C 0.061 176.331 176.300 -0.051 0.000 1.096 14 D CA -0.118 53.857 54.000 -0.042 0.000 0.844 14 D CB 0.014 40.781 40.800 -0.056 0.000 0.925 14 D HN 0.374 nan 8.370 nan 0.000 0.513 15 Q N 0.717 120.488 119.800 -0.048 0.000 2.274 15 Q HA 0.308 4.648 4.340 0.000 0.000 0.260 15 Q C -0.217 175.746 176.000 -0.062 0.000 0.974 15 Q CA -0.452 55.320 55.803 -0.051 0.000 0.876 15 Q CB 1.864 30.577 28.738 -0.042 0.000 1.297 15 Q HN 0.313 nan 8.270 nan 0.000 0.446 16 E N 3.610 123.768 120.200 -0.070 0.000 2.384 16 E HA 0.134 4.484 4.350 0.000 0.000 0.266 16 E C -1.994 174.565 176.600 -0.069 0.000 1.012 16 E CA -1.344 55.008 56.400 -0.080 0.000 0.901 16 E CB 0.320 29.976 29.700 -0.075 0.000 0.967 16 E HN 0.264 nan 8.360 nan 0.000 0.435 17 P HA 0.032 nan 4.420 nan 0.000 0.277 17 P C -0.744 176.512 177.300 -0.073 0.000 1.240 17 P CA -0.075 62.973 63.100 -0.087 0.000 0.798 17 P CB 0.745 32.370 31.700 -0.125 0.000 0.979 18 M N 1.107 120.674 119.600 -0.055 0.000 2.216 18 M HA 0.229 4.709 4.480 0.000 0.000 0.356 18 M C 0.269 176.553 176.300 -0.026 0.000 1.205 18 M CA -0.373 54.907 55.300 -0.035 0.000 1.122 18 M CB 0.633 33.222 32.600 -0.019 0.000 1.571 18 M HN 0.280 nan 8.290 nan 0.000 0.464 19 c N 3.945 122.533 118.600 -0.021 0.000 2.644 19 c HA 0.287 4.857 4.570 0.000 0.000 0.417 19 c C -1.430 172.673 174.090 0.022 0.000 1.304 19 c CA -0.762 55.564 56.329 -0.004 0.000 2.035 19 c CB -0.529 41.972 42.510 -0.015 0.000 2.673 19 c HN 0.594 nan 8.230 nan 0.000 0.602 20 P HA -0.005 nan 4.420 nan 0.000 0.272 20 P C -0.300 177.024 177.300 0.041 0.000 1.243 20 P CA -0.205 62.933 63.100 0.064 0.000 0.803 20 P CB 0.249 32.007 31.700 0.096 0.000 0.974 21 V N 1.656 121.593 119.914 0.038 0.000 2.725 21 V HA 0.061 4.181 4.120 0.000 0.000 0.283 21 V C 1.142 177.248 176.094 0.020 0.000 0.977 21 V CA 1.405 63.720 62.300 0.025 0.000 1.184 21 V CB -1.732 30.104 31.823 0.021 0.000 0.863 21 V HN 0.944 nan 8.190 nan 0.000 0.459 22 G N 5.787 114.597 108.800 0.016 0.000 2.323 22 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 22 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 22 G C -0.044 174.866 174.900 0.016 0.000 1.040 22 G CA 0.592 45.700 45.100 0.013 0.000 0.942 22 G HN 0.874 nan 8.290 nan 0.000 0.506 23 M N 1.238 120.849 119.600 0.018 0.000 2.044 23 M HA 0.189 4.669 4.480 0.000 0.000 0.333 23 M C -0.099 176.207 176.300 0.009 0.000 1.004 23 M CA -0.893 54.419 55.300 0.020 0.000 0.954 23 M CB 0.851 33.470 32.600 0.032 0.000 1.468 23 M HN 0.258 nan 8.290 nan 0.000 0.414 24 N N 3.591 122.297 118.700 0.010 0.000 2.315 24 N HA -0.071 4.669 4.740 0.000 0.000 0.270 24 N C -0.419 175.087 175.510 -0.007 0.000 1.329 24 N CA 0.396 53.451 53.050 0.008 0.000 0.860 24 N CB 0.215 38.712 38.487 0.017 0.000 1.095 24 N HN 0.526 nan 8.380 nan 0.000 0.487 25 K N 2.610 123.006 120.400 -0.007 0.000 2.292 25 K HA 0.075 4.395 4.320 0.000 0.000 0.290 25 K C 0.594 177.196 176.600 0.005 0.000 1.083 25 K CA -0.539 55.731 56.287 -0.029 0.000 0.918 25 K CB 0.289 32.777 32.500 -0.020 0.000 1.089 25 K HN 0.272 nan 8.250 nan 0.000 0.473 26 L N 4.414 125.621 121.223 -0.027 0.000 2.109 26 L HA 0.076 4.416 4.340 0.000 0.000 0.207 26 L C 0.110 177.173 176.870 0.322 0.000 1.086 26 L CA 1.131 56.042 54.840 0.118 0.000 0.760 26 L CB -0.732 41.380 42.059 0.088 0.000 0.910 26 L HN 0.845 nan 8.230 nan 0.000 0.437 27 W N -4.733 116.575 121.300 0.012 0.000 3.079 27 W HA 0.566 5.226 4.660 0.000 0.000 0.329 27 W C -1.125 175.396 176.519 0.004 0.000 1.181 27 W CA -1.086 56.269 57.345 0.016 0.000 1.160 27 W CB -0.014 29.466 29.460 0.033 0.000 1.423 27 W HN -0.382 nan 8.180 nan 0.000 0.566 28 S N 0.479 116.339 115.700 0.267 0.000 2.648 28 S HA 0.968 5.439 4.470 0.000 0.000 0.305 28 S C -0.087 174.664 174.600 0.251 0.000 1.094 28 S CA 0.022 58.288 58.200 0.110 0.000 0.983 28 S CB 1.686 64.894 63.200 0.014 0.000 1.101 28 S HN 1.283 nan 8.310 nan 0.000 0.514 29 G N 0.185 109.042 108.800 0.095 0.000 2.510 29 G HA2 0.503 4.464 3.960 0.000 0.000 0.277 29 G HA3 0.503 4.464 3.960 0.000 0.000 0.277 29 G C -2.342 172.479 174.900 -0.132 0.000 1.223 29 G CA -0.523 44.643 45.100 0.110 0.000 0.887 29 G HN 0.503 nan 8.290 nan 0.000 0.485 30 Y N 0.677 121.190 120.300 0.356 0.000 2.377 30 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 30 Y C 0.664 176.921 175.900 0.596 0.000 1.011 30 Y CA -0.666 57.670 58.100 0.394 0.000 1.093 30 Y CB 2.328 40.976 38.460 0.312 0.000 1.201 30 Y HN 0.271 nan 8.280 nan 0.000 0.455 31 S N 4.045 120.145 115.700 0.667 0.000 2.519 31 S HA 0.085 4.555 4.470 0.000 0.000 0.320 31 S C -0.387 174.575 174.600 0.605 0.000 1.179 31 S CA -0.272 58.287 58.200 0.598 0.000 1.173 31 S CB -0.599 62.848 63.200 0.411 0.000 1.224 31 S HN 0.434 nan 8.310 nan 0.000 0.542 32 L N 5.188 126.649 121.223 0.396 0.000 2.281 32 L HA 0.383 4.723 4.340 0.000 0.000 0.285 32 L C 0.508 177.289 176.870 -0.148 0.000 1.074 32 L CA 0.027 54.807 54.840 -0.101 0.000 0.817 32 L CB 0.799 42.691 42.059 -0.278 0.000 1.168 32 L HN 0.517 nan 8.230 nan 0.000 0.434 33 L N 6.016 127.124 121.223 -0.191 0.000 2.185 33 L HA 0.337 4.677 4.340 0.000 0.000 0.198 33 L C -0.499 176.349 176.870 -0.038 0.000 1.079 33 L CA 0.900 55.686 54.840 -0.089 0.000 0.780 33 L CB -0.099 41.928 42.059 -0.053 0.000 0.955 33 L HN 0.763 nan 8.230 nan 0.000 0.462 34 Y N -4.388 115.743 120.300 -0.281 0.000 2.677 34 Y HA 0.595 5.146 4.550 0.000 0.000 0.334 34 Y C -1.403 174.482 175.900 -0.025 0.000 1.196 34 Y CA -2.307 55.637 58.100 -0.260 0.000 1.059 34 Y CB 0.059 38.425 38.460 -0.158 0.000 1.315 34 Y HN -0.179 nan 8.280 nan 0.000 0.455 35 F N 1.195 121.170 119.950 0.043 0.000 2.483 35 F HA 0.631 5.158 4.527 0.000 0.000 0.329 35 F C -0.163 175.696 175.800 0.098 0.000 1.064 35 F CA -1.540 56.446 58.000 -0.023 0.000 0.986 35 F CB 2.068 40.875 39.000 -0.323 0.000 1.218 35 F HN 0.693 nan 8.300 nan 0.000 0.484 36 E N 0.488 120.893 120.200 0.341 0.000 2.255 36 E HA 0.579 4.929 4.350 0.000 0.000 0.256 36 E C -0.883 175.845 176.600 0.214 0.000 0.887 36 E CA -0.411 56.162 56.400 0.289 0.000 0.782 36 E CB 1.305 31.222 29.700 0.361 0.000 1.214 36 E HN 0.795 nan 8.360 nan 0.000 0.417 37 G N 3.169 112.018 108.800 0.082 0.000 2.544 37 G HA2 0.261 4.221 3.960 0.000 0.000 0.313 37 G HA3 0.261 4.221 3.960 0.000 0.000 0.313 37 G C -0.448 174.447 174.900 -0.009 0.000 1.316 37 G CA -0.397 44.732 45.100 0.049 0.000 0.944 37 G HN 0.485 nan 8.290 nan 0.000 0.489 38 Q N 1.466 121.241 119.800 -0.041 0.000 2.463 38 Q HA -0.187 4.153 4.340 0.000 0.000 0.299 38 Q C 0.516 176.507 176.000 -0.014 0.000 1.353 38 Q CA 1.259 57.022 55.803 -0.067 0.000 0.828 38 Q CB -1.559 27.110 28.738 -0.115 0.000 1.157 38 Q HN 1.269 nan 8.270 nan 0.000 0.436 39 E N -1.589 118.628 120.200 0.028 0.000 2.238 39 E HA -0.253 4.097 4.350 0.000 0.000 0.219 39 E C -0.043 176.590 176.600 0.054 0.000 1.275 39 E CA 0.838 57.273 56.400 0.059 0.000 0.714 39 E CB -0.632 29.093 29.700 0.042 0.000 1.154 39 E HN 0.199 nan 8.360 nan 0.000 0.363 40 K N 0.666 121.102 120.400 0.059 0.000 2.507 40 K HA 0.571 4.891 4.320 0.000 0.000 0.252 40 K C -0.713 175.943 176.600 0.092 0.000 0.943 40 K CA -0.232 56.081 56.287 0.043 0.000 0.808 40 K CB 1.904 34.407 32.500 0.005 0.000 1.142 40 K HN 0.245 nan 8.250 nan 0.000 0.426 41 A N 3.042 125.918 122.820 0.094 0.000 2.388 41 A HA 0.317 4.637 4.320 0.000 0.000 0.257 41 A C -0.804 176.853 177.584 0.122 0.000 1.095 41 A CA -0.014 52.121 52.037 0.164 0.000 0.791 41 A CB 0.112 19.092 19.000 -0.033 0.000 1.029 41 A HN 0.756 nan 8.150 nan 0.000 0.489 42 H N 2.134 121.245 119.070 0.068 0.000 2.970 42 H HA 0.350 4.906 4.556 0.000 0.000 0.315 42 H C -0.651 174.651 175.328 -0.043 0.000 0.992 42 H CA -0.625 55.408 56.048 -0.026 0.000 1.363 42 H CB 0.368 30.108 29.762 -0.038 0.000 1.532 42 H HN 0.733 nan 8.280 nan 0.000 0.514 43 N N 3.438 121.837 118.700 -0.502 0.000 2.495 43 N HA 0.187 4.927 4.740 0.000 0.000 0.280 43 N C -0.674 174.514 175.510 -0.537 0.000 1.168 43 N CA -0.634 52.165 53.050 -0.418 0.000 0.978 43 N CB 1.313 39.625 38.487 -0.292 0.000 1.191 43 N HN 0.562 nan 8.380 nan 0.000 0.497 44 Q N 0.945 120.545 119.800 -0.333 0.000 2.333 44 Q HA 0.164 4.504 4.340 0.000 0.000 0.267 44 Q C -1.009 174.927 176.000 -0.106 0.000 1.012 44 Q CA -0.549 55.116 55.803 -0.231 0.000 0.824 44 Q CB 1.801 30.416 28.738 -0.205 0.000 1.290 44 Q HN 0.503 nan 8.270 nan 0.000 0.449 45 D N 3.023 123.390 120.400 -0.055 0.000 2.412 45 D HA -0.012 4.629 4.640 0.000 0.000 0.257 45 D C 0.936 177.282 176.300 0.078 0.000 1.217 45 D CA 0.154 54.156 54.000 0.003 0.000 0.897 45 D CB 0.802 41.613 40.800 0.019 0.000 1.132 45 D HN 0.551 nan 8.370 nan 0.000 0.493 46 L N 3.274 124.561 121.223 0.105 0.000 2.447 46 L HA -0.082 4.258 4.340 0.000 0.000 0.225 46 L C 2.150 179.222 176.870 0.338 0.000 1.148 46 L CA 1.057 56.024 54.840 0.212 0.000 0.808 46 L CB -0.079 42.061 42.059 0.135 0.000 0.928 46 L HN 0.487 nan 8.230 nan 0.000 0.448 47 G N -0.892 108.047 108.800 0.231 0.000 3.088 47 G HA2 0.286 4.246 3.960 0.000 0.000 0.217 47 G HA3 0.286 4.246 3.960 0.000 0.000 0.217 47 G C 0.514 175.499 174.900 0.140 0.000 1.159 47 G CA -0.273 44.964 45.100 0.228 0.000 0.760 47 G HN 0.084 nan 8.290 nan 0.000 0.550 48 L N -0.261 121.029 121.223 0.112 0.000 2.330 48 L HA 0.513 4.853 4.340 0.000 0.000 0.271 48 L C 1.673 178.580 176.870 0.062 0.000 1.013 48 L CA -0.977 53.894 54.840 0.052 0.000 0.816 48 L CB 1.947 44.037 42.059 0.052 0.000 1.287 48 L HN 0.028 nan 8.230 nan 0.000 0.435 49 A N 1.690 124.528 122.820 0.030 0.000 2.076 49 A HA -0.102 4.218 4.320 0.000 0.000 0.220 49 A C 1.987 179.719 177.584 0.247 0.000 1.160 49 A CA 1.745 53.834 52.037 0.086 0.000 0.653 49 A CB -0.883 18.180 19.000 0.105 0.000 0.801 49 A HN 1.017 nan 8.150 nan 0.000 0.455 50 G N 0.042 108.949 108.800 0.178 0.000 2.462 50 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 50 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 50 G C 1.722 176.708 174.900 0.144 0.000 1.121 50 G CA 1.458 46.652 45.100 0.157 0.000 0.758 50 G HN 0.908 nan 8.290 nan 0.000 0.559 51 S N -1.871 113.926 115.700 0.162 0.000 2.603 51 S HA 0.094 4.564 4.470 0.000 0.000 0.220 51 S C 0.837 175.643 174.600 0.344 0.000 0.967 51 S CA 0.061 58.377 58.200 0.194 0.000 0.920 51 S CB -0.317 63.022 63.200 0.231 0.000 0.773 51 S HN 0.192 nan 8.310 nan 0.000 0.529 52 c N 2.408 121.218 118.600 0.351 0.000 2.250 52 c HA 0.666 5.236 4.570 0.000 0.000 0.319 52 c C -0.360 174.068 174.090 0.563 0.000 1.124 52 c CA -1.157 55.422 56.329 0.417 0.000 1.527 52 c CB -1.040 41.598 42.510 0.214 0.000 2.001 52 c HN 0.626 nan 8.230 nan 0.000 0.435 53 L N 5.715 127.268 121.223 0.551 0.000 2.260 53 L HA 0.471 4.811 4.340 0.000 0.000 0.289 53 L C 1.361 178.559 176.870 0.546 0.000 1.057 53 L CA 0.469 55.624 54.840 0.525 0.000 0.811 53 L CB 1.210 43.630 42.059 0.602 0.000 1.184 53 L HN 0.795 nan 8.230 nan 0.000 0.429 54 A N 5.842 128.881 122.820 0.365 0.000 1.917 54 A HA -0.097 4.223 4.320 0.000 0.000 0.219 54 A C 1.018 178.850 177.584 0.413 0.000 1.182 54 A CA 1.339 53.564 52.037 0.313 0.000 0.633 54 A CB -0.258 18.776 19.000 0.057 0.000 0.819 54 A HN 0.694 nan 8.150 nan 0.000 0.448 55 R N -1.653 119.058 120.500 0.351 0.000 2.437 55 R HA 0.520 4.860 4.340 0.000 0.000 0.310 55 R C -1.102 175.330 176.300 0.220 0.000 0.955 55 R CA -0.592 55.677 56.100 0.281 0.000 0.851 55 R CB 1.436 31.828 30.300 0.154 0.000 1.161 55 R HN 0.347 nan 8.270 nan 0.000 0.446 56 F N 1.545 121.335 119.950 -0.268 0.000 2.370 56 F HA 0.521 5.049 4.527 0.000 0.000 0.319 56 F C 0.037 175.665 175.800 -0.287 0.000 1.129 56 F CA 0.232 57.903 58.000 -0.548 0.000 1.109 56 F CB 1.496 39.626 39.000 -1.450 0.000 1.262 56 F HN 0.459 nan 8.300 nan 0.000 0.534 57 S N 1.067 115.902 115.700 -1.442 0.000 2.608 57 S HA 0.175 4.645 4.470 0.000 0.000 0.285 57 S C 0.269 174.296 174.600 -0.956 0.000 1.108 57 S CA -0.130 57.563 58.200 -0.845 0.000 0.858 57 S CB 0.516 63.561 63.200 -0.258 0.000 1.077 57 S HN 1.007 nan 8.310 nan 0.000 0.450 58 T N 0.900 115.146 114.554 -0.513 0.000 2.962 58 T HA 0.080 4.430 4.350 0.000 0.000 0.270 58 T C 0.686 175.262 174.700 -0.205 0.000 1.088 58 T CA 1.107 63.062 62.100 -0.241 0.000 1.127 58 T CB -0.257 68.553 68.868 -0.096 0.000 0.883 58 T HN 0.471 nan 8.240 nan 0.000 0.493 59 M N 2.668 122.102 119.600 -0.276 0.000 1.956 59 M HA 0.404 4.884 4.480 0.000 0.000 0.256 59 M C -2.669 173.449 176.300 -0.303 0.000 0.869 59 M CA -3.145 51.890 55.300 -0.442 0.000 0.886 59 M CB 1.991 34.246 32.600 -0.573 0.000 1.739 59 M HN -0.219 nan 8.290 nan 0.000 0.381 60 P HA 0.157 nan 4.420 nan 0.000 0.255 60 P C -0.534 176.760 177.300 -0.011 0.000 1.248 60 P CA 0.387 63.464 63.100 -0.040 0.000 0.807 60 P CB -0.288 31.524 31.700 0.187 0.000 1.150 61 F N 0.332 120.178 119.950 -0.173 0.000 2.664 61 F HA 0.752 5.279 4.527 0.000 0.000 0.329 61 F C -0.915 174.957 175.800 0.120 0.000 1.090 61 F CA -1.900 56.049 58.000 -0.085 0.000 0.978 61 F CB 0.462 39.285 39.000 -0.296 0.000 1.378 61 F HN -0.288 nan 8.300 nan 0.000 0.495 62 L N 0.169 121.615 121.223 0.371 0.000 2.341 62 L HA 0.860 5.200 4.340 0.000 0.000 0.254 62 L C -1.418 175.692 176.870 0.400 0.000 1.040 62 L CA -1.413 53.626 54.840 0.331 0.000 0.837 62 L CB 1.610 43.825 42.059 0.260 0.000 1.425 62 L HN 0.923 nan 8.230 nan 0.000 0.414 63 Y N -1.651 118.781 120.300 0.220 0.000 2.588 63 Y HA 0.915 5.465 4.550 0.000 0.000 0.343 63 Y C -1.220 174.769 175.900 0.148 0.000 1.065 63 Y CA -1.500 56.709 58.100 0.181 0.000 1.038 63 Y CB 1.548 40.120 38.460 0.186 0.000 1.297 63 Y HN 0.905 nan 8.280 nan 0.000 0.467 64 c N 2.418 121.136 118.600 0.197 0.000 2.889 64 c HA 0.712 5.282 4.570 0.000 0.000 0.307 64 c C -0.798 173.419 174.090 0.212 0.000 1.251 64 c CA -0.868 55.502 56.329 0.069 0.000 1.593 64 c CB 1.332 43.860 42.510 0.030 0.000 2.104 64 c HN 1.012 nan 8.230 nan 0.000 0.476 65 N N -0.103 118.683 118.700 0.144 0.000 2.457 65 N HA 0.592 5.332 4.740 0.000 0.000 0.290 65 N C -2.516 173.041 175.510 0.078 0.000 1.232 65 N CA -1.562 51.581 53.050 0.155 0.000 0.852 65 N CB 0.261 38.868 38.487 0.199 0.000 1.313 65 N HN 0.190 nan 8.380 nan 0.000 0.522 66 P HA -0.011 nan 4.420 nan 0.000 0.220 66 P C 1.051 178.367 177.300 0.027 0.000 1.144 66 P CA 1.274 64.398 63.100 0.040 0.000 0.800 66 P CB -0.115 31.607 31.700 0.038 0.000 0.772 67 G N -0.845 107.974 108.800 0.031 0.000 2.708 67 G HA2 -0.140 3.820 3.960 0.000 0.000 0.210 67 G HA3 -0.140 3.820 3.960 0.000 0.000 0.210 67 G C 0.017 174.912 174.900 -0.008 0.000 1.141 67 G CA 0.243 45.351 45.100 0.014 0.000 0.788 67 G HN 0.168 nan 8.290 nan 0.000 0.531 68 D N -1.580 118.814 120.400 -0.011 0.000 2.746 68 D HA -0.156 4.484 4.640 0.000 0.000 0.236 68 D C -0.363 175.897 176.300 -0.066 0.000 1.129 68 D CA 0.563 54.545 54.000 -0.030 0.000 0.691 68 D CB -1.162 39.623 40.800 -0.025 0.000 1.077 68 D HN 0.190 nan 8.370 nan 0.000 0.432 69 V N 0.059 119.919 119.914 -0.091 0.000 2.709 69 V HA 0.606 4.726 4.120 0.000 0.000 0.308 69 V C 0.400 176.339 176.094 -0.258 0.000 1.062 69 V CA -0.785 61.398 62.300 -0.194 0.000 0.901 69 V CB 2.256 33.950 31.823 -0.216 0.000 1.003 69 V HN 0.353 nan 8.190 nan 0.000 0.425 70 c N 3.392 121.779 118.600 -0.356 0.000 2.614 70 c HA 0.808 5.378 4.570 0.000 0.000 0.320 70 c C -1.043 172.726 174.090 -0.536 0.000 1.200 70 c CA -1.035 55.080 56.329 -0.357 0.000 1.700 70 c CB 1.463 43.864 42.510 -0.182 0.000 2.275 70 c HN 0.782 nan 8.230 nan 0.000 0.492 71 Y N 0.279 120.321 120.300 -0.430 0.000 2.406 71 Y HA 0.499 5.050 4.550 0.000 0.000 0.340 71 Y C -0.518 175.283 175.900 -0.164 0.000 0.975 71 Y CA -0.534 57.370 58.100 -0.327 0.000 1.056 71 Y CB 1.236 39.412 38.460 -0.475 0.000 1.210 71 Y HN 0.730 nan 8.280 nan 0.000 0.448 72 Y N 2.174 122.474 120.300 0.000 0.000 2.341 72 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 72 Y C 0.457 176.333 175.900 -0.039 0.000 0.965 72 Y CA -0.716 57.358 58.100 -0.043 0.000 1.108 72 Y CB 1.425 39.844 38.460 -0.068 0.000 1.180 72 Y HN 0.833 nan 8.280 nan 0.000 0.458 73 A N 3.628 125.951 122.820 -0.829 0.000 2.704 73 A HA -0.245 4.075 4.320 0.000 0.000 0.299 73 A C 0.480 177.892 177.584 -0.285 0.000 1.507 73 A CA 1.478 53.115 52.037 -0.666 0.000 0.776 73 A CB -2.110 16.358 19.000 -0.886 0.000 1.027 73 A HN 0.689 nan 8.150 nan 0.000 0.475 74 S N -1.806 113.804 115.700 -0.149 0.000 2.664 74 S HA 0.411 4.881 4.470 0.000 0.000 0.245 74 S C 0.676 175.207 174.600 -0.116 0.000 1.019 74 S CA 0.371 58.520 58.200 -0.085 0.000 0.996 74 S CB 0.358 63.573 63.200 0.024 0.000 0.878 74 S HN 0.805 nan 8.310 nan 0.000 0.493 75 R N 1.072 121.518 120.500 -0.090 0.000 2.892 75 R HA 0.393 4.733 4.340 0.000 0.000 0.093 75 R C -0.894 175.363 176.300 -0.072 0.000 0.584 75 R CA -0.340 55.716 56.100 -0.074 0.000 0.395 75 R CB 0.226 30.514 30.300 -0.019 0.000 0.346 75 R HN 0.130 nan 8.270 nan 0.000 0.322 76 N N 0.371 119.038 118.700 -0.054 0.000 2.547 76 N HA 0.169 4.909 4.740 0.000 0.000 0.285 76 N C -1.566 173.927 175.510 -0.028 0.000 1.600 76 N CA -0.169 52.851 53.050 -0.049 0.000 0.872 76 N CB 0.724 39.187 38.487 -0.041 0.000 1.412 76 N HN 0.224 nan 8.380 nan 0.000 0.489 77 D N 1.399 121.783 120.400 -0.027 0.000 2.423 77 D HA 0.352 4.992 4.640 0.000 0.000 0.255 77 D C 0.244 176.545 176.300 0.002 0.000 1.174 77 D CA 0.327 54.353 54.000 0.044 0.000 1.008 77 D CB 1.221 42.106 40.800 0.142 0.000 1.101 77 D HN 0.272 nan 8.370 nan 0.000 0.516 78 K N -2.027 118.434 120.400 0.102 0.000 2.507 78 K HA 0.677 4.997 4.320 0.000 0.000 0.284 78 K C -1.353 175.307 176.600 0.100 0.000 1.038 78 K CA -0.925 55.367 56.287 0.007 0.000 0.903 78 K CB 1.361 33.808 32.500 -0.089 0.000 1.531 78 K HN 0.387 nan 8.250 nan 0.000 0.430 79 S N -0.500 115.172 115.700 -0.047 0.000 2.569 79 S HA 0.613 5.083 4.470 0.000 0.000 0.280 79 S C -1.521 172.894 174.600 -0.308 0.000 1.111 79 S CA -0.784 57.425 58.200 0.014 0.000 0.887 79 S CB 0.729 64.054 63.200 0.209 0.000 1.095 79 S HN 0.539 nan 8.310 nan 0.000 0.476 80 Y N 0.009 120.070 120.300 -0.399 0.000 2.425 80 Y HA 0.685 5.235 4.550 0.000 0.000 0.344 80 Y C -1.145 174.530 175.900 -0.375 0.000 0.969 80 Y CA -0.495 57.435 58.100 -0.283 0.000 1.052 80 Y CB 1.660 39.743 38.460 -0.628 0.000 1.215 80 Y HN 0.806 nan 8.280 nan 0.000 0.451 81 W N 3.106 124.586 121.300 0.299 0.000 2.936 81 W HA 0.643 5.303 4.660 0.000 0.000 0.338 81 W C -1.215 175.470 176.519 0.277 0.000 1.121 81 W CA -1.009 56.506 57.345 0.283 0.000 1.209 81 W CB 0.936 30.601 29.460 0.341 0.000 1.420 81 W HN 0.224 nan 8.180 nan 0.000 0.516 82 L N 2.938 124.412 121.223 0.418 0.000 2.483 82 L HA 0.210 4.550 4.340 0.000 0.000 0.276 82 L C 0.949 178.011 176.870 0.320 0.000 1.213 82 L CA 0.468 55.486 54.840 0.298 0.000 0.843 82 L CB 0.347 42.487 42.059 0.134 0.000 1.107 82 L HN 0.648 nan 8.230 nan 0.000 0.487 83 S N 0.268 116.130 115.700 0.270 0.000 2.759 83 S HA 0.710 5.180 4.470 0.000 0.000 0.310 83 S C -0.171 174.533 174.600 0.174 0.000 1.123 83 S CA -0.436 57.917 58.200 0.256 0.000 0.959 83 S CB 1.944 65.355 63.200 0.351 0.000 1.172 83 S HN 0.684 nan 8.310 nan 0.000 0.539 84 T N -2.243 112.401 114.554 0.150 0.000 2.893 84 T HA 0.476 4.826 4.350 0.000 0.000 0.281 84 T C 1.056 175.777 174.700 0.035 0.000 1.027 84 T CA 0.113 62.246 62.100 0.054 0.000 0.953 84 T CB 0.181 69.038 68.868 -0.018 0.000 1.434 84 T HN 0.925 nan 8.240 nan 0.000 0.597 85 T N -1.794 112.745 114.554 -0.026 0.000 3.188 85 T HA 0.508 4.859 4.350 0.000 0.000 0.250 85 T C 0.878 175.534 174.700 -0.073 0.000 1.077 85 T CA -0.189 61.884 62.100 -0.045 0.000 0.967 85 T CB -0.890 67.948 68.868 -0.050 0.000 1.006 85 T HN 0.943 nan 8.240 nan 0.000 0.552 86 A N 3.703 126.445 122.820 -0.130 0.000 2.531 86 A HA 0.437 4.757 4.320 0.000 0.000 0.236 86 A C -1.465 176.101 177.584 -0.031 0.000 1.062 86 A CA -1.151 50.732 52.037 -0.257 0.000 0.760 86 A CB -0.253 18.216 19.000 -0.884 0.000 0.995 86 A HN 0.424 nan 8.150 nan 0.000 0.501 87 P HA -0.022 nan 4.420 nan 0.000 0.267 87 P C -0.261 177.148 177.300 0.182 0.000 1.200 87 P CA -0.335 62.802 63.100 0.061 0.000 0.772 87 P CB 0.428 32.151 31.700 0.038 0.000 0.855 88 L N 5.126 126.364 121.223 0.025 0.000 2.565 88 L HA 0.134 4.474 4.340 0.000 0.000 0.275 88 L C -1.621 175.294 176.870 0.076 0.000 1.137 88 L CA -1.276 53.548 54.840 -0.026 0.000 0.915 88 L CB -0.534 41.434 42.059 -0.152 0.000 1.232 88 L HN 0.356 nan 8.230 nan 0.000 0.473 89 P HA 0.057 nan 4.420 nan 0.000 0.272 89 P C 0.612 177.992 177.300 0.133 0.000 1.223 89 P CA -0.492 62.685 63.100 0.128 0.000 0.784 89 P CB 0.862 32.608 31.700 0.076 0.000 0.923 90 M N 0.290 119.932 119.600 0.070 0.000 2.236 90 M HA 0.111 4.591 4.480 0.000 0.000 0.266 90 M C 1.197 177.505 176.300 0.013 0.000 1.070 90 M CA 1.612 56.941 55.300 0.049 0.000 1.137 90 M CB -0.604 32.005 32.600 0.015 0.000 1.378 90 M HN 0.413 nan 8.290 nan 0.000 0.426 91 M N -0.795 118.754 119.600 -0.085 0.000 2.644 91 M HA 0.395 4.875 4.480 0.000 0.000 0.304 91 M C -2.279 173.732 176.300 -0.481 0.000 1.215 91 M CA -1.818 53.305 55.300 -0.295 0.000 0.871 91 M CB 1.975 34.471 32.600 -0.173 0.000 1.740 91 M HN -0.271 nan 8.290 nan 0.000 0.464 92 P HA 0.025 nan 4.420 nan 0.000 0.265 92 P C -1.008 176.144 177.300 -0.247 0.000 1.187 92 P CA -0.327 62.453 63.100 -0.534 0.000 0.766 92 P CB 0.163 31.635 31.700 -0.379 0.000 0.820 93 V N 0.226 120.021 119.914 -0.198 0.000 2.509 93 V HA 0.787 4.907 4.120 0.000 0.000 0.284 93 V C -0.032 176.008 176.094 -0.089 0.000 1.047 93 V CA -1.014 61.207 62.300 -0.132 0.000 0.952 93 V CB 0.930 32.654 31.823 -0.165 0.000 0.988 93 V HN 0.593 nan 8.190 nan 0.000 0.469 94 A N 2.525 125.313 122.820 -0.053 0.000 2.337 94 A HA 0.730 5.050 4.320 0.000 0.000 0.329 94 A C 0.386 177.958 177.584 -0.019 0.000 1.146 94 A CA -0.094 51.920 52.037 -0.037 0.000 0.800 94 A CB 0.640 19.618 19.000 -0.037 0.000 1.220 94 A HN 1.165 nan 8.150 nan 0.000 0.472 95 E N -0.056 120.138 120.200 -0.010 0.000 3.422 95 E HA -0.314 4.036 4.350 0.000 0.000 0.426 95 E C 0.873 177.465 176.600 -0.013 0.000 1.588 95 E CA 1.652 58.051 56.400 -0.002 0.000 1.437 95 E CB -0.720 28.978 29.700 -0.004 0.000 1.496 95 E HN 0.763 nan 8.360 nan 0.000 0.445 96 E N 0.669 120.862 120.200 -0.012 0.000 2.171 96 E HA -0.187 4.163 4.350 0.000 0.000 0.197 96 E C 1.494 178.088 176.600 -0.010 0.000 0.997 96 E CA 1.488 57.878 56.400 -0.017 0.000 0.810 96 E CB -0.402 29.292 29.700 -0.009 0.000 0.738 96 E HN 0.309 nan 8.360 nan 0.000 0.467 97 D N -0.135 120.270 120.400 0.008 0.000 2.378 97 D HA -0.081 4.559 4.640 0.000 0.000 0.222 97 D C 1.890 178.251 176.300 0.103 0.000 0.980 97 D CA 0.313 54.343 54.000 0.049 0.000 0.907 97 D CB -0.042 40.785 40.800 0.045 0.000 0.899 97 D HN 0.316 nan 8.370 nan 0.000 0.527 98 I N 0.374 120.959 120.570 0.026 0.000 2.333 98 I HA -0.154 4.016 4.170 0.000 0.000 0.246 98 I C 2.602 178.704 176.117 -0.026 0.000 1.106 98 I CA 0.292 61.593 61.300 0.003 0.000 1.411 98 I CB -0.134 37.800 38.000 -0.108 0.000 1.082 98 I HN -0.119 nan 8.210 nan 0.000 0.420 99 R N 1.439 121.866 120.500 -0.122 0.000 2.159 99 R HA -0.221 4.119 4.340 0.000 0.000 0.252 99 R C -0.613 175.631 176.300 -0.094 0.000 1.144 99 R CA 2.327 58.332 56.100 -0.157 0.000 0.961 99 R CB -1.320 28.921 30.300 -0.099 0.000 0.877 99 R HN 0.241 nan 8.270 nan 0.000 0.444 100 P HA -0.106 nan 4.420 nan 0.000 0.228 100 P C 0.068 177.198 177.300 -0.284 0.000 1.151 100 P CA 1.185 64.170 63.100 -0.192 0.000 0.770 100 P CB -0.003 31.536 31.700 -0.269 0.000 0.786 101 Y N -1.475 118.789 120.300 -0.059 0.000 2.497 101 Y HA 0.103 4.653 4.550 0.000 0.000 0.265 101 Y C 1.112 177.001 175.900 -0.019 0.000 1.111 101 Y CA -0.203 57.886 58.100 -0.018 0.000 1.288 101 Y CB 0.119 38.565 38.460 -0.024 0.000 1.082 101 Y HN -0.163 nan 8.280 nan 0.000 0.536 102 I N 0.244 120.831 120.570 0.028 0.000 2.325 102 I HA 0.088 4.258 4.170 0.000 0.000 0.291 102 I C 0.685 176.869 176.117 0.111 0.000 1.019 102 I CA -0.564 60.752 61.300 0.027 0.000 1.302 102 I CB 0.880 38.722 38.000 -0.263 0.000 1.401 102 I HN -0.092 nan 8.210 nan 0.000 0.485 103 S N 7.339 123.152 115.700 0.189 0.000 2.572 103 S HA 0.255 4.725 4.470 0.000 0.000 0.279 103 S C 0.203 174.905 174.600 0.170 0.000 1.341 103 S CA -0.381 57.921 58.200 0.169 0.000 1.043 103 S CB 0.404 63.726 63.200 0.203 0.000 0.887 103 S HN 0.433 nan 8.310 nan 0.000 0.516 104 R N 1.854 122.396 120.500 0.070 0.000 2.668 104 R HA 0.631 4.971 4.340 0.000 0.000 0.279 104 R C -0.212 176.104 176.300 0.025 0.000 0.976 104 R CA -0.577 55.505 56.100 -0.029 0.000 0.978 104 R CB 0.577 30.803 30.300 -0.122 0.000 1.133 104 R HN 0.861 nan 8.270 nan 0.000 0.484 105 c N -1.786 116.800 118.600 -0.024 0.000 3.154 105 c HA 0.861 5.431 4.570 0.000 0.000 0.312 105 c C -0.283 173.713 174.090 -0.158 0.000 1.349 105 c CA -0.879 55.380 56.329 -0.118 0.000 1.518 105 c CB 1.941 44.358 42.510 -0.156 0.000 1.934 105 c HN 0.665 nan 8.230 nan 0.000 0.462 106 S N 0.018 115.574 115.700 -0.240 0.000 2.548 106 S HA 0.692 5.162 4.470 0.000 0.000 0.276 106 S C -1.054 173.338 174.600 -0.347 0.000 1.129 106 S CA -0.420 57.631 58.200 -0.248 0.000 0.931 106 S CB 1.771 64.871 63.200 -0.166 0.000 1.068 106 S HN 0.790 nan 8.310 nan 0.000 0.480 107 V N 2.617 122.213 119.914 -0.530 0.000 2.370 107 V HA 0.439 4.559 4.120 0.000 0.000 0.283 107 V C -0.351 175.499 176.094 -0.407 0.000 1.023 107 V CA -0.548 61.373 62.300 -0.631 0.000 0.857 107 V CB 0.627 31.644 31.823 -1.344 0.000 0.985 107 V HN 1.051 nan 8.190 nan 0.000 0.443 108 c N 3.506 121.962 118.600 -0.240 0.000 2.417 108 c HA 0.509 5.079 4.570 0.000 0.000 0.324 108 c C 0.316 174.359 174.090 -0.078 0.000 1.240 108 c CA -1.101 55.155 56.329 -0.120 0.000 1.632 108 c CB 0.938 43.422 42.510 -0.044 0.000 2.241 108 c HN 0.895 nan 8.230 nan 0.000 0.499 109 E N 1.488 121.664 120.200 -0.040 0.000 2.217 109 E HA 0.485 4.835 4.350 0.000 0.000 0.279 109 E C -0.125 176.497 176.600 0.037 0.000 1.068 109 E CA 0.001 56.398 56.400 -0.005 0.000 0.882 109 E CB 0.581 30.286 29.700 0.009 0.000 1.039 109 E HN 0.861 nan 8.360 nan 0.000 0.418 110 A N 5.432 128.304 122.820 0.087 0.000 2.337 110 A HA 0.484 4.804 4.320 0.000 0.000 0.331 110 A C -1.801 175.840 177.584 0.095 0.000 1.137 110 A CA -1.294 50.815 52.037 0.120 0.000 0.807 110 A CB 0.884 20.025 19.000 0.235 0.000 1.250 110 A HN 0.609 nan 8.150 nan 0.000 0.468 111 P HA 0.068 nan 4.420 nan 0.000 0.219 111 P C 0.442 177.726 177.300 -0.027 0.000 1.150 111 P CA 1.815 64.916 63.100 0.001 0.000 0.814 111 P CB 0.300 31.984 31.700 -0.026 0.000 0.787 112 A N -1.092 121.692 122.820 -0.059 0.000 2.583 112 A HA 0.527 4.847 4.320 0.000 0.000 0.289 112 A C -0.778 176.629 177.584 -0.295 0.000 1.151 112 A CA -0.603 51.341 52.037 -0.155 0.000 0.695 112 A CB 1.059 19.896 19.000 -0.272 0.000 1.290 112 A HN -0.166 nan 8.150 nan 0.000 0.419 113 V N 0.480 120.152 119.914 -0.404 0.000 2.843 113 V HA 0.466 4.586 4.120 0.000 0.000 0.305 113 V C 0.826 176.479 176.094 -0.736 0.000 1.065 113 V CA 0.645 62.467 62.300 -0.798 0.000 1.116 113 V CB 1.075 32.742 31.823 -0.259 0.000 0.968 113 V HN 1.327 nan 8.190 nan 0.000 0.487 114 A N 5.809 127.959 122.820 -1.117 0.000 2.355 114 A HA 0.943 5.263 4.320 0.000 0.000 0.324 114 A C -0.605 176.916 177.584 -0.105 0.000 1.117 114 A CA -0.640 51.180 52.037 -0.361 0.000 0.785 114 A CB 1.157 20.008 19.000 -0.248 0.000 1.254 114 A HN 0.954 nan 8.150 nan 0.000 0.453 115 I N -2.081 118.455 120.570 -0.057 0.000 3.174 115 I HA 0.931 5.101 4.170 0.000 0.000 0.313 115 I C -0.309 175.696 176.117 -0.186 0.000 1.155 115 I CA -1.293 59.940 61.300 -0.111 0.000 0.977 115 I CB 2.226 40.089 38.000 -0.228 0.000 1.248 115 I HN 0.730 nan 8.210 nan 0.000 0.453 116 A N 2.359 125.082 122.820 -0.161 0.000 2.365 116 A HA 0.844 5.164 4.320 0.000 0.000 0.318 116 A C -0.644 176.769 177.584 -0.286 0.000 1.091 116 A CA -0.596 51.300 52.037 -0.234 0.000 0.763 116 A CB 1.613 20.541 19.000 -0.120 0.000 1.248 116 A HN 1.149 nan 8.150 nan 0.000 0.442 117 V N 0.180 119.858 119.914 -0.394 0.000 2.680 117 V HA 0.702 4.822 4.120 0.000 0.000 0.309 117 V C -0.726 175.104 176.094 -0.440 0.000 1.052 117 V CA -0.692 61.424 62.300 -0.307 0.000 0.908 117 V CB 1.608 33.291 31.823 -0.234 0.000 1.001 117 V HN 0.873 nan 8.190 nan 0.000 0.431 118 H N 2.809 121.863 119.070 -0.026 0.000 2.538 118 H HA 0.446 5.002 4.556 0.000 0.000 0.353 118 H C 0.572 175.899 175.328 -0.001 0.000 1.109 118 H CA 0.141 56.194 56.048 0.008 0.000 1.192 118 H CB 2.471 32.254 29.762 0.035 0.000 1.555 118 H HN 0.885 nan 8.280 nan 0.000 0.518 119 S N 1.602 117.365 115.700 0.105 0.000 2.470 119 S HA -0.071 4.399 4.470 0.000 0.000 0.222 119 S C 0.565 175.200 174.600 0.058 0.000 1.024 119 S CA -0.021 58.210 58.200 0.052 0.000 0.931 119 S CB 0.193 63.403 63.200 0.018 0.000 0.791 119 S HN 0.734 nan 8.310 nan 0.000 0.513 120 Q N 1.139 120.993 119.800 0.090 0.000 2.475 120 Q HA -0.158 4.182 4.340 0.000 0.000 0.280 120 Q C -0.796 175.225 176.000 0.035 0.000 1.234 120 Q CA 1.065 56.908 55.803 0.067 0.000 0.873 120 Q CB -1.741 27.022 28.738 0.042 0.000 1.256 120 Q HN 0.770 nan 8.270 nan 0.000 0.475 121 D N -1.372 119.048 120.400 0.032 0.000 2.599 121 D HA 0.255 4.896 4.640 0.000 0.000 0.252 121 D C 0.863 177.163 176.300 0.001 0.000 1.232 121 D CA 0.224 54.226 54.000 0.004 0.000 0.819 121 D CB 1.882 42.679 40.800 -0.006 0.000 1.401 121 D HN -0.035 nan 8.370 nan 0.000 0.429 122 V N -0.429 119.474 119.914 -0.018 0.000 2.809 122 V HA 0.089 4.209 4.120 0.000 0.000 0.256 122 V C 0.902 176.986 176.094 -0.017 0.000 1.080 122 V CA 0.693 62.983 62.300 -0.018 0.000 1.102 122 V CB -0.400 31.404 31.823 -0.032 0.000 0.705 122 V HN 0.266 nan 8.190 nan 0.000 0.475 123 S N 1.196 116.884 115.700 -0.019 0.000 2.528 123 S HA 0.540 5.010 4.470 0.000 0.000 0.277 123 S C 0.071 174.660 174.600 -0.018 0.000 1.297 123 S CA -0.314 57.873 58.200 -0.021 0.000 1.052 123 S CB 0.651 63.831 63.200 -0.033 0.000 0.917 123 S HN 0.405 nan 8.310 nan 0.000 0.492 124 I N 6.192 126.756 120.570 -0.011 0.000 2.533 124 I HA 0.133 4.303 4.170 0.000 0.000 0.284 124 I C -1.619 174.511 176.117 0.021 0.000 1.109 124 I CA -1.624 59.672 61.300 -0.006 0.000 1.412 124 I CB 0.237 38.237 38.000 0.001 0.000 1.396 124 I HN 0.362 nan 8.210 nan 0.000 0.543 125 P HA 0.090 nan 4.420 nan 0.000 0.276 125 P C -0.591 176.758 177.300 0.080 0.000 1.230 125 P CA 0.049 63.153 63.100 0.007 0.000 0.776 125 P CB 0.493 32.172 31.700 -0.034 0.000 0.888 126 H N 0.469 119.499 119.070 -0.066 0.000 2.690 126 H HA 0.128 4.684 4.556 0.000 0.000 0.365 126 H C 0.442 175.714 175.328 -0.093 0.000 1.142 126 H CA -0.676 55.334 56.048 -0.063 0.000 1.417 126 H CB 0.789 30.525 29.762 -0.044 0.000 1.446 126 H HN 0.464 nan 8.280 nan 0.000 0.599 127 c N 3.394 121.985 118.600 -0.015 0.000 2.656 127 c HA 0.117 4.687 4.570 0.000 0.000 0.391 127 c C -1.510 172.534 174.090 -0.077 0.000 1.300 127 c CA -1.019 55.259 56.329 -0.084 0.000 2.302 127 c CB -0.097 42.389 42.510 -0.040 0.000 2.655 127 c HN 0.655 nan 8.230 nan 0.000 0.656 128 P HA 0.251 nan 4.420 nan 0.000 0.272 128 P C -0.873 176.461 177.300 0.057 0.000 1.230 128 P CA -0.024 62.959 63.100 -0.195 0.000 0.788 128 P CB 0.342 31.701 31.700 -0.568 0.000 0.949 129 A N 1.723 124.600 122.820 0.096 0.000 2.545 129 A HA 0.414 4.734 4.320 0.000 0.000 0.253 129 A C 1.384 179.130 177.584 0.270 0.000 1.074 129 A CA 0.832 52.955 52.037 0.143 0.000 0.760 129 A CB -1.611 17.444 19.000 0.091 0.000 1.005 129 A HN 0.871 nan 8.150 nan 0.000 0.506 130 G N 1.019 109.944 108.800 0.210 0.000 2.179 130 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 130 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 130 G C -0.345 174.587 174.900 0.053 0.000 0.990 130 G CA 0.093 45.265 45.100 0.121 0.000 0.646 130 G HN 0.809 nan 8.290 nan 0.000 0.517 131 W N 0.952 122.215 121.300 -0.062 0.000 2.761 131 W HA 0.803 5.463 4.660 0.000 0.000 0.340 131 W C 0.548 177.014 176.519 -0.088 0.000 1.072 131 W CA -1.140 56.156 57.345 -0.082 0.000 1.215 131 W CB 0.921 30.324 29.460 -0.095 0.000 1.420 131 W HN 0.376 nan 8.180 nan 0.000 0.519 132 R N 0.495 121.066 120.500 0.119 0.000 2.732 132 R HA 0.792 5.132 4.340 0.000 0.000 0.278 132 R C -0.193 176.117 176.300 0.017 0.000 0.976 132 R CA -0.857 55.264 56.100 0.035 0.000 0.963 132 R CB 1.816 32.113 30.300 -0.004 0.000 1.150 132 R HN 0.321 nan 8.270 nan 0.000 0.478 133 S N 1.694 117.383 115.700 -0.020 0.000 2.548 133 S HA 0.209 4.679 4.470 0.000 0.000 0.277 133 S C 0.711 175.293 174.600 -0.029 0.000 1.315 133 S CA -0.762 57.407 58.200 -0.052 0.000 1.050 133 S CB 0.487 63.656 63.200 -0.052 0.000 0.918 133 S HN 0.694 nan 8.310 nan 0.000 0.497 134 L N 2.921 124.094 121.223 -0.084 0.000 2.425 134 L HA 0.409 4.749 4.340 0.000 0.000 0.215 134 L C -0.027 176.998 176.870 0.259 0.000 1.065 134 L CA -0.142 54.721 54.840 0.038 0.000 0.842 134 L CB 0.148 42.169 42.059 -0.063 0.000 1.033 134 L HN 0.884 nan 8.230 nan 0.000 0.474 135 W N 0.126 121.443 121.300 0.028 0.000 3.002 135 W HA 0.490 5.151 4.660 0.000 0.000 0.346 135 W C -1.865 174.665 176.519 0.018 0.000 1.158 135 W CA -1.863 55.499 57.345 0.029 0.000 1.150 135 W CB -0.200 29.289 29.460 0.048 0.000 1.446 135 W HN -0.088 nan 8.180 nan 0.000 0.564 136 I N 0.763 121.554 120.570 0.369 0.000 2.910 136 I HA 1.110 5.280 4.170 0.000 0.000 0.310 136 I C 0.233 176.543 176.117 0.321 0.000 1.043 136 I CA -0.714 60.708 61.300 0.204 0.000 1.053 136 I CB 1.884 39.929 38.000 0.075 0.000 1.242 136 I HN 1.093 nan 8.210 nan 0.000 0.452 137 G N 1.648 110.540 108.800 0.154 0.000 2.510 137 G HA2 0.475 4.435 3.960 0.000 0.000 0.277 137 G HA3 0.475 4.435 3.960 0.000 0.000 0.277 137 G C -2.288 172.575 174.900 -0.062 0.000 1.223 137 G CA -0.649 44.559 45.100 0.179 0.000 0.887 137 G HN 0.581 nan 8.290 nan 0.000 0.485 138 Y N 0.325 120.871 120.300 0.410 0.000 2.446 138 Y HA 0.563 5.113 4.550 0.000 0.000 0.345 138 Y C 0.523 176.844 175.900 0.701 0.000 0.984 138 Y CA -0.640 57.754 58.100 0.491 0.000 1.058 138 Y CB 2.559 41.286 38.460 0.446 0.000 1.220 138 Y HN 0.306 nan 8.280 nan 0.000 0.455 139 S N 3.725 119.903 115.700 0.796 0.000 2.686 139 S HA 0.067 4.537 4.470 0.000 0.000 0.324 139 S C -0.724 174.265 174.600 0.648 0.000 1.172 139 S CA -0.224 58.382 58.200 0.677 0.000 1.127 139 S CB -0.872 62.601 63.200 0.455 0.000 1.338 139 S HN 0.403 nan 8.310 nan 0.000 0.547 140 F N 4.629 124.698 119.950 0.197 0.000 2.413 140 F HA 0.368 4.895 4.527 0.000 0.000 0.359 140 F C 0.437 176.100 175.800 -0.229 0.000 1.122 140 F CA -1.327 56.428 58.000 -0.408 0.000 1.160 140 F CB 0.521 39.254 39.000 -0.445 0.000 1.146 140 F HN 0.393 nan 8.300 nan 0.000 0.514 141 L N 7.000 127.956 121.223 -0.446 0.000 2.262 141 L HA 0.379 4.719 4.340 0.000 0.000 0.197 141 L C 0.149 176.659 176.870 -0.599 0.000 1.073 141 L CA 1.277 55.868 54.840 -0.414 0.000 0.800 141 L CB -0.174 41.773 42.059 -0.188 0.000 0.987 141 L HN 0.698 nan 8.230 nan 0.000 0.470 142 M N -2.371 116.869 119.600 -0.599 0.000 3.331 142 M HA 0.430 4.910 4.480 0.000 0.000 0.281 142 M C -1.672 174.470 176.300 -0.263 0.000 1.338 142 M CA -0.828 54.103 55.300 -0.614 0.000 0.827 142 M CB 2.265 34.477 32.600 -0.647 0.000 1.674 142 M HN 0.173 nan 8.290 nan 0.000 0.477 143 H N -1.302 117.625 119.070 -0.238 0.000 3.037 143 H HA 0.736 5.292 4.556 0.000 0.000 0.336 143 H C -2.080 173.239 175.328 -0.015 0.000 1.323 143 H CA -0.310 55.788 56.048 0.084 0.000 1.159 143 H CB 1.679 31.331 29.762 -0.184 0.000 1.882 143 H HN 1.016 nan 8.280 nan 0.000 0.535 144 T N -1.220 113.580 114.554 0.410 0.000 2.883 144 T HA 0.846 5.196 4.350 0.000 0.000 0.301 144 T C -0.241 174.714 174.700 0.425 0.000 1.158 144 T CA -0.018 62.240 62.100 0.264 0.000 1.007 144 T CB 2.351 71.400 68.868 0.301 0.000 1.186 144 T HN 1.073 nan 8.240 nan 0.000 0.499 145 A N 1.356 124.358 122.820 0.304 0.000 2.686 145 A HA 0.973 5.293 4.320 0.000 0.000 0.178 145 A C 0.586 178.320 177.584 0.249 0.000 1.076 145 A CA -0.163 52.089 52.037 0.358 0.000 1.681 145 A CB -0.309 18.977 19.000 0.476 0.000 2.250 145 A HN 1.815 nan 8.150 nan 0.000 0.846 146 A N -0.083 122.906 122.820 0.281 0.000 2.540 146 A HA 0.495 4.816 4.320 0.000 0.000 0.239 146 A C 1.574 179.241 177.584 0.139 0.000 1.061 146 A CA 1.271 53.419 52.037 0.185 0.000 0.758 146 A CB -1.290 17.838 19.000 0.213 0.000 0.991 146 A HN 2.706 nan 8.150 nan 0.000 0.502 147 G N 2.365 111.221 108.800 0.093 0.000 2.596 147 G HA2 -0.310 3.650 3.960 0.000 0.000 0.295 147 G HA3 -0.310 3.650 3.960 0.000 0.000 0.295 147 G C 0.268 175.217 174.900 0.082 0.000 1.240 147 G CA 1.016 46.160 45.100 0.074 0.000 0.985 147 G HN 1.740 nan 8.290 nan 0.000 0.555 148 D N 0.519 120.951 120.400 0.053 0.000 2.462 148 D HA 0.289 4.929 4.640 0.000 0.000 0.221 148 D C 0.383 176.674 176.300 -0.015 0.000 1.173 148 D CA 0.012 54.033 54.000 0.036 0.000 0.831 148 D CB 0.185 40.993 40.800 0.014 0.000 1.001 148 D HN 0.408 nan 8.370 nan 0.000 0.499 149 E N 0.372 120.575 120.200 0.005 0.000 2.349 149 E HA 0.608 4.958 4.350 0.000 0.000 0.262 149 E C 0.823 177.324 176.600 -0.165 0.000 1.088 149 E CA -0.061 56.307 56.400 -0.053 0.000 0.899 149 E CB 1.567 31.302 29.700 0.057 0.000 1.044 149 E HN 0.361 nan 8.360 nan 0.000 0.420 150 G N -0.678 107.846 108.800 -0.459 0.000 2.513 150 G HA2 0.460 4.420 3.960 0.000 0.000 0.182 150 G HA3 0.460 4.420 3.960 0.000 0.000 0.182 150 G C -0.340 173.913 174.900 -1.079 0.000 1.190 150 G CA 0.158 44.730 45.100 -0.880 0.000 0.987 150 G HN 0.808 nan 8.290 nan 0.000 0.479 151 G N -2.118 105.870 108.800 -1.354 0.000 2.348 151 G HA2 0.826 4.786 3.960 0.000 0.000 0.296 151 G HA3 0.826 4.786 3.960 0.000 0.000 0.296 151 G C -0.395 173.829 174.900 -1.126 0.000 1.258 151 G CA 0.847 45.333 45.100 -1.023 0.000 0.868 151 G HN 2.204 nan 8.290 nan 0.000 0.488 152 G N -1.459 106.950 108.800 -0.652 0.000 2.608 152 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 152 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 152 G C -1.643 173.047 174.900 -0.350 0.000 1.425 152 G CA -0.470 44.302 45.100 -0.546 0.000 0.787 152 G HN 0.514 nan 8.290 nan 0.000 0.484 153 Q N -0.191 119.399 119.800 -0.350 0.000 2.215 153 Q HA 0.607 4.947 4.340 0.000 0.000 0.256 153 Q C -0.041 175.874 176.000 -0.141 0.000 0.972 153 Q CA -0.755 54.930 55.803 -0.196 0.000 0.889 153 Q CB 1.715 30.363 28.738 -0.151 0.000 1.281 153 Q HN 0.518 nan 8.270 nan 0.000 0.456 154 S N 0.897 116.562 115.700 -0.059 0.000 2.489 154 S HA 0.221 4.691 4.470 0.000 0.000 0.277 154 S C 1.116 175.725 174.600 0.014 0.000 1.230 154 S CA -0.458 57.722 58.200 -0.033 0.000 1.053 154 S CB 0.097 63.296 63.200 -0.000 0.000 0.955 154 S HN 0.581 nan 8.310 nan 0.000 0.488 155 L N 4.855 126.072 121.223 -0.009 0.000 2.450 155 L HA 0.007 4.347 4.340 0.000 0.000 0.224 155 L C 2.023 179.006 176.870 0.188 0.000 1.149 155 L CA 0.506 55.379 54.840 0.054 0.000 0.816 155 L CB -0.265 41.748 42.059 -0.077 0.000 0.932 155 L HN 0.631 nan 8.230 nan 0.000 0.449 156 V N -1.863 118.106 119.914 0.092 0.000 3.650 156 V HA 0.080 4.200 4.120 0.000 0.000 0.271 156 V C 1.169 177.303 176.094 0.067 0.000 1.281 156 V CA 0.102 62.437 62.300 0.058 0.000 1.120 156 V CB 0.627 32.462 31.823 0.020 0.000 0.856 156 V HN 0.332 nan 8.190 nan 0.000 0.443 157 S N 0.136 115.898 115.700 0.105 0.000 2.586 157 S HA 0.387 4.857 4.470 0.000 0.000 0.274 157 S C -1.467 173.232 174.600 0.165 0.000 1.281 157 S CA -1.020 57.259 58.200 0.132 0.000 1.035 157 S CB 1.516 64.792 63.200 0.128 0.000 0.962 157 S HN 0.230 nan 8.310 nan 0.000 0.512 158 P HA 0.067 nan 4.420 nan 0.000 0.225 158 P C 1.274 178.811 177.300 0.396 0.000 1.148 158 P CA 0.718 63.959 63.100 0.235 0.000 0.779 158 P CB -0.138 31.715 31.700 0.254 0.000 0.780 159 G N 0.007 109.004 108.800 0.327 0.000 2.509 159 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 159 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 159 G C 1.365 176.467 174.900 0.338 0.000 1.124 159 G CA 0.833 46.133 45.100 0.333 0.000 0.776 159 G HN 0.408 nan 8.290 nan 0.000 0.547 160 S N -1.943 113.944 115.700 0.313 0.000 2.575 160 S HA 0.166 4.636 4.470 0.000 0.000 0.215 160 S C 0.599 175.498 174.600 0.498 0.000 0.966 160 S CA -0.251 58.147 58.200 0.329 0.000 0.911 160 S CB -0.147 63.205 63.200 0.253 0.000 0.780 160 S HN 0.158 nan 8.310 nan 0.000 0.514 161 c N 2.688 121.583 118.600 0.490 0.000 2.647 161 c HA 0.575 5.146 4.570 0.000 0.000 0.273 161 c C -0.284 174.173 174.090 0.612 0.000 1.088 161 c CA -1.126 55.520 56.329 0.530 0.000 1.529 161 c CB -1.335 41.388 42.510 0.354 0.000 1.810 161 c HN 0.614 nan 8.230 nan 0.000 0.422 162 L N 4.975 126.529 121.223 0.553 0.000 2.326 162 L HA 0.329 4.669 4.340 0.000 0.000 0.278 162 L C 1.440 178.567 176.870 0.428 0.000 1.092 162 L CA 0.042 55.134 54.840 0.419 0.000 0.810 162 L CB 1.071 43.331 42.059 0.335 0.000 1.153 162 L HN 0.651 nan 8.230 nan 0.000 0.439 163 E N 0.762 121.094 120.200 0.221 0.000 2.106 163 E HA -0.145 4.205 4.350 0.000 0.000 0.192 163 E C -0.155 176.628 176.600 0.306 0.000 0.984 163 E CA 0.970 57.490 56.400 0.200 0.000 0.806 163 E CB 0.188 29.872 29.700 -0.027 0.000 0.750 163 E HN 0.502 nan 8.360 nan 0.000 0.458 164 D N -0.457 120.082 120.400 0.231 0.000 2.344 164 D HA 0.116 4.756 4.640 0.000 0.000 0.239 164 D C -1.276 175.094 176.300 0.116 0.000 1.064 164 D CA -0.667 53.438 54.000 0.176 0.000 0.829 164 D CB 0.592 41.432 40.800 0.066 0.000 1.129 164 D HN -0.174 nan 8.370 nan 0.000 0.506 165 F N 4.016 123.816 119.950 -0.250 0.000 2.471 165 F HA 0.472 4.999 4.527 0.000 0.000 0.353 165 F C -0.260 175.314 175.800 -0.377 0.000 1.113 165 F CA 0.019 57.658 58.000 -0.603 0.000 1.262 165 F CB 0.483 38.655 39.000 -1.379 0.000 1.146 165 F HN 0.254 nan 8.300 nan 0.000 0.578 166 R N 4.136 123.709 120.500 -1.545 0.000 2.535 166 R HA 0.442 4.782 4.340 0.000 0.000 0.274 166 R C 0.328 176.047 176.300 -0.968 0.000 1.090 166 R CA -0.268 55.220 56.100 -1.019 0.000 0.930 166 R CB 1.667 31.752 30.300 -0.358 0.000 1.223 166 R HN 0.795 nan 8.270 nan 0.000 0.441 167 A N 1.476 123.885 122.820 -0.685 0.000 1.940 167 A HA -0.083 4.237 4.320 0.000 0.000 0.219 167 A C 0.691 178.261 177.584 -0.023 0.000 1.176 167 A CA 1.496 53.401 52.037 -0.220 0.000 0.631 167 A CB 0.055 19.012 19.000 -0.072 0.000 0.814 167 A HN 0.554 nan 8.150 nan 0.000 0.446 168 T N 0.529 115.021 114.554 -0.102 0.000 3.241 168 T HA 0.391 4.741 4.350 0.000 0.000 0.387 168 T C -2.313 172.371 174.700 -0.026 0.000 1.451 168 T CA -0.783 61.276 62.100 -0.069 0.000 1.363 168 T CB 1.639 70.393 68.868 -0.189 0.000 1.074 168 T HN 0.284 nan 8.240 nan 0.000 0.598 169 P HA 0.129 nan 4.420 nan 0.000 0.245 169 P C -0.174 177.296 177.300 0.284 0.000 1.212 169 P CA 0.102 63.266 63.100 0.107 0.000 0.774 169 P CB -0.203 31.451 31.700 -0.076 0.000 0.999 170 F N -1.361 118.708 119.950 0.199 0.000 2.643 170 F HA 0.710 5.237 4.527 0.000 0.000 0.314 170 F C -1.183 174.778 175.800 0.269 0.000 1.096 170 F CA -2.280 55.858 58.000 0.229 0.000 0.953 170 F CB 0.840 39.951 39.000 0.185 0.000 1.345 170 F HN -0.307 nan 8.300 nan 0.000 0.468 171 I N 0.963 121.659 120.570 0.211 0.000 2.785 171 I HA 0.441 4.611 4.170 0.000 0.000 0.302 171 I C -1.276 174.897 176.117 0.093 0.000 1.069 171 I CA -0.707 60.475 61.300 -0.198 0.000 1.045 171 I CB 2.144 39.904 38.000 -0.400 0.000 1.236 171 I HN 0.937 nan 8.210 nan 0.000 0.429 172 E N 5.735 125.885 120.200 -0.083 0.000 2.166 172 E HA 0.415 4.765 4.350 0.000 0.000 0.275 172 E C -1.796 174.724 176.600 -0.135 0.000 0.941 172 E CA -0.640 55.639 56.400 -0.201 0.000 0.784 172 E CB 1.350 31.034 29.700 -0.027 0.000 1.115 172 E HN 0.636 nan 8.360 nan 0.000 0.399 173 c N 4.355 122.856 118.600 -0.166 0.000 2.345 173 c HA 0.341 4.911 4.570 0.000 0.000 0.323 173 c C 0.073 174.116 174.090 -0.077 0.000 1.276 173 c CA -1.128 55.189 56.329 -0.019 0.000 1.543 173 c CB 0.430 43.039 42.510 0.165 0.000 2.211 173 c HN 0.705 nan 8.230 nan 0.000 0.493 174 N N 1.860 120.537 118.700 -0.039 0.000 2.402 174 N HA 0.106 4.846 4.740 0.000 0.000 0.259 174 N C 1.194 176.654 175.510 -0.084 0.000 1.167 174 N CA 0.626 53.643 53.050 -0.054 0.000 0.949 174 N CB 1.089 39.565 38.487 -0.018 0.000 1.212 174 N HN 0.907 nan 8.380 nan 0.000 0.493 175 G N 3.917 112.643 108.800 -0.123 0.000 2.875 175 G HA2 -0.371 3.589 3.960 0.000 0.000 0.220 175 G HA3 -0.371 3.589 3.960 0.000 0.000 0.220 175 G C 1.227 176.006 174.900 -0.202 0.000 1.293 175 G CA 1.633 46.613 45.100 -0.199 0.000 0.789 175 G HN 0.710 nan 8.290 nan 0.000 0.677 176 A N -0.207 122.494 122.820 -0.199 0.000 2.070 176 A HA 0.023 4.343 4.320 0.000 0.000 0.220 176 A C 2.346 179.861 177.584 -0.116 0.000 1.159 176 A CA 1.882 53.811 52.037 -0.180 0.000 0.656 176 A CB -0.356 18.546 19.000 -0.163 0.000 0.800 176 A HN 0.466 nan 8.150 nan 0.000 0.453 177 R N -0.860 119.586 120.500 -0.090 0.000 2.193 177 R HA 0.102 4.442 4.340 0.000 0.000 0.213 177 R C 1.281 177.549 176.300 -0.053 0.000 1.055 177 R CA 0.941 57.005 56.100 -0.061 0.000 0.995 177 R CB -0.299 29.974 30.300 -0.045 0.000 0.893 177 R HN 0.703 nan 8.270 nan 0.000 0.459 178 G N 0.943 109.707 108.800 -0.060 0.000 2.176 178 G HA2 -0.292 3.669 3.960 0.000 0.000 0.252 178 G HA3 -0.292 3.669 3.960 0.000 0.000 0.252 178 G C -0.002 174.887 174.900 -0.019 0.000 1.024 178 G CA 0.725 45.802 45.100 -0.039 0.000 0.755 178 G HN 0.562 nan 8.290 nan 0.000 0.507 179 T N -3.154 111.386 114.554 -0.023 0.000 2.916 179 T HA 0.759 5.109 4.350 0.000 0.000 0.292 179 T C -0.070 174.621 174.700 -0.016 0.000 1.064 179 T CA -0.315 61.768 62.100 -0.028 0.000 1.011 179 T CB 2.908 71.749 68.868 -0.045 0.000 1.152 179 T HN 0.773 nan 8.240 nan 0.000 0.510 180 c N 0.836 119.406 118.600 -0.049 0.000 2.994 180 c HA 0.991 5.561 4.570 0.000 0.000 0.304 180 c C -0.699 173.328 174.090 -0.106 0.000 1.273 180 c CA -0.477 55.813 56.329 -0.065 0.000 1.537 180 c CB 1.279 43.736 42.510 -0.088 0.000 2.001 180 c HN 1.252 nan 8.230 nan 0.000 0.471 181 H N -1.072 117.803 119.070 -0.324 0.000 2.935 181 H HA 0.430 4.986 4.556 0.000 0.000 0.297 181 H C -2.149 172.843 175.328 -0.560 0.000 1.423 181 H CA -0.570 55.196 56.048 -0.471 0.000 1.161 181 H CB 0.624 30.094 29.762 -0.487 0.000 1.841 181 H HN 0.628 nan 8.280 nan 0.000 0.506 182 Y N 2.095 121.793 120.300 -1.003 0.000 2.342 182 Y HA 0.380 4.931 4.550 0.000 0.000 0.338 182 Y C -0.656 174.707 175.900 -0.894 0.000 0.965 182 Y CA -0.340 57.337 58.100 -0.706 0.000 1.159 182 Y CB 0.742 38.901 38.460 -0.502 0.000 1.157 182 Y HN 0.377 nan 8.280 nan 0.000 0.486 183 Y N 0.328 120.545 120.300 -0.139 0.000 2.419 183 Y HA 0.448 4.998 4.550 0.000 0.000 0.328 183 Y C 1.131 176.988 175.900 -0.071 0.000 1.162 183 Y CA -0.738 57.313 58.100 -0.081 0.000 1.174 183 Y CB 1.695 40.159 38.460 0.006 0.000 1.228 183 Y HN 0.722 nan 8.280 nan 0.000 0.473 184 A N 1.399 124.272 122.820 0.088 0.000 2.131 184 A HA -0.216 4.104 4.320 0.000 0.000 0.220 184 A C 1.522 179.048 177.584 -0.097 0.000 1.158 184 A CA 1.770 53.800 52.037 -0.011 0.000 0.665 184 A CB -0.749 18.257 19.000 0.009 0.000 0.795 184 A HN 0.830 nan 8.150 nan 0.000 0.460 185 N N -0.149 118.523 118.700 -0.048 0.000 2.383 185 N HA 0.014 4.754 4.740 0.000 0.000 0.192 185 N C -0.210 175.155 175.510 -0.242 0.000 1.141 185 N CA 0.095 53.038 53.050 -0.178 0.000 0.851 185 N CB -0.273 38.200 38.487 -0.023 0.000 0.976 185 N HN 0.340 nan 8.380 nan 0.000 0.465 186 K N 0.619 120.947 120.400 -0.119 0.000 2.379 186 K HA 0.152 4.472 4.320 0.000 0.000 0.284 186 K C -0.952 175.622 176.600 -0.043 0.000 1.044 186 K CA 0.114 56.420 56.287 0.032 0.000 0.974 186 K CB 0.478 32.943 32.500 -0.059 0.000 0.962 186 K HN 0.173 nan 8.250 nan 0.000 0.474 187 Y N 0.311 120.833 120.300 0.370 0.000 2.462 187 Y HA 0.214 4.764 4.550 0.000 0.000 0.346 187 Y C 0.111 176.251 175.900 0.400 0.000 0.976 187 Y CA -1.044 57.190 58.100 0.223 0.000 1.044 187 Y CB 2.290 40.780 38.460 0.049 0.000 1.230 187 Y HN 0.597 nan 8.280 nan 0.000 0.455 188 S N 2.079 118.051 115.700 0.453 0.000 2.503 188 S HA 0.752 5.222 4.470 0.000 0.000 0.301 188 S C -1.361 173.380 174.600 0.236 0.000 1.087 188 S CA -0.683 57.853 58.200 0.561 0.000 1.042 188 S CB 1.120 64.743 63.200 0.706 0.000 1.043 188 S HN 0.371 nan 8.310 nan 0.000 0.489 189 F N 1.069 121.103 119.950 0.141 0.000 2.495 189 F HA 0.724 5.251 4.527 0.000 0.000 0.327 189 F C -0.754 175.005 175.800 -0.069 0.000 1.103 189 F CA -0.785 57.278 58.000 0.106 0.000 0.949 189 F CB 1.410 40.395 39.000 -0.025 0.000 1.142 189 F HN 0.645 nan 8.300 nan 0.000 0.457 190 W N 3.075 124.588 121.300 0.355 0.000 2.936 190 W HA 0.675 5.335 4.660 0.000 0.000 0.338 190 W C -1.085 175.559 176.519 0.208 0.000 1.121 190 W CA -0.901 56.641 57.345 0.329 0.000 1.209 190 W CB 1.027 30.727 29.460 0.400 0.000 1.420 190 W HN 0.216 nan 8.180 nan 0.000 0.516 191 L N 2.491 123.933 121.223 0.365 0.000 2.461 191 L HA 0.257 4.597 4.340 0.000 0.000 0.272 191 L C 1.089 178.105 176.870 0.242 0.000 1.197 191 L CA 0.143 55.109 54.840 0.209 0.000 0.836 191 L CB 0.343 42.467 42.059 0.108 0.000 1.105 191 L HN 0.547 nan 8.230 nan 0.000 0.477 192 T N -1.722 112.926 114.554 0.157 0.000 2.918 192 T HA 0.371 4.721 4.350 0.000 0.000 0.283 192 T C 0.116 174.867 174.700 0.085 0.000 1.001 192 T CA -0.874 61.303 62.100 0.129 0.000 1.041 192 T CB 1.328 70.251 68.868 0.091 0.000 1.028 192 T HN 0.650 nan 8.240 nan 0.000 0.511 193 T N 0.157 114.743 114.554 0.054 0.000 2.817 193 T HA 0.558 4.908 4.350 0.000 0.000 0.293 193 T C -0.049 174.640 174.700 -0.017 0.000 0.964 193 T CA -0.843 61.263 62.100 0.010 0.000 1.085 193 T CB -0.173 68.674 68.868 -0.036 0.000 0.921 193 T HN 0.601 nan 8.240 nan 0.000 0.502 194 I N 5.322 125.883 120.570 -0.015 0.000 2.330 194 I HA 0.260 4.431 4.170 0.000 0.000 0.289 194 I C -1.517 174.581 176.117 -0.031 0.000 1.001 194 I CA -2.794 58.491 61.300 -0.025 0.000 1.193 194 I CB 2.226 40.212 38.000 -0.024 0.000 1.345 194 I HN 0.455 nan 8.210 nan 0.000 0.461 195 P HA -0.144 nan 4.420 nan 0.000 0.215 195 P C 0.056 177.346 177.300 -0.017 0.000 1.157 195 P CA 1.192 64.271 63.100 -0.034 0.000 0.874 195 P CB 0.177 31.857 31.700 -0.033 0.000 0.790 196 E N -1.075 119.120 120.200 -0.008 0.000 2.442 196 E HA -0.071 4.279 4.350 0.000 0.000 0.260 196 E C 1.294 177.901 176.600 0.012 0.000 1.148 196 E CA 0.275 56.682 56.400 0.011 0.000 0.976 196 E CB 0.017 29.733 29.700 0.027 0.000 0.967 196 E HN -0.014 nan 8.360 nan 0.000 0.454 197 Q N 0.393 120.208 119.800 0.025 0.000 2.096 197 Q HA -0.007 4.333 4.340 0.000 0.000 0.197 197 Q C 1.512 177.531 176.000 0.031 0.000 0.964 197 Q CA 1.847 57.662 55.803 0.020 0.000 0.838 197 Q CB 0.155 28.905 28.738 0.020 0.000 0.906 197 Q HN 0.420 nan 8.270 nan 0.000 0.444 198 S N -2.409 113.329 115.700 0.063 0.000 2.658 198 S HA 0.272 4.742 4.470 0.000 0.000 0.277 198 S C -0.784 173.904 174.600 0.146 0.000 1.078 198 S CA -0.603 57.648 58.200 0.085 0.000 1.124 198 S CB 0.130 63.383 63.200 0.089 0.000 1.016 198 S HN 0.207 nan 8.310 nan 0.000 0.543 199 F N 2.906 122.852 119.950 -0.007 0.000 2.507 199 F HA 0.599 5.126 4.527 0.000 0.000 0.328 199 F C -0.620 175.178 175.800 -0.004 0.000 1.136 199 F CA -0.444 57.553 58.000 -0.005 0.000 0.930 199 F CB 1.960 40.957 39.000 -0.006 0.000 1.166 199 F HN 0.142 nan 8.300 nan 0.000 0.436 200 Q N 4.558 124.116 119.800 -0.403 0.000 2.508 200 Q HA 0.342 4.682 4.340 0.000 0.000 0.247 200 Q C 0.436 176.227 176.000 -0.350 0.000 1.047 200 Q CA -0.230 55.435 55.803 -0.230 0.000 0.783 200 Q CB 1.338 29.984 28.738 -0.154 0.000 1.172 200 Q HN 0.982 nan 8.270 nan 0.000 0.515 201 G N 2.099 110.823 108.800 -0.126 0.000 2.511 201 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 201 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 201 G C 0.256 175.151 174.900 -0.008 0.000 1.133 201 G CA 0.477 45.569 45.100 -0.012 0.000 0.792 201 G HN 0.509 nan 8.290 nan 0.000 0.539 202 T N 1.834 116.384 114.554 -0.006 0.000 2.985 202 T HA 0.467 4.817 4.350 0.000 0.000 0.315 202 T C -2.769 171.924 174.700 -0.012 0.000 1.001 202 T CA -0.778 61.321 62.100 -0.002 0.000 1.016 202 T CB 2.507 71.385 68.868 0.018 0.000 0.993 202 T HN -0.102 nan 8.240 nan 0.000 0.454 203 P HA 0.372 nan 4.420 nan 0.000 0.275 203 P C -0.570 176.731 177.300 0.002 0.000 1.227 203 P CA -0.471 62.621 63.100 -0.012 0.000 0.781 203 P CB 0.704 32.396 31.700 -0.014 0.000 0.906 204 S N 2.102 117.807 115.700 0.008 0.000 2.466 204 S HA 0.557 5.027 4.470 0.000 0.000 0.313 204 S C 0.182 174.795 174.600 0.020 0.000 1.078 204 S CA -0.660 57.549 58.200 0.014 0.000 1.115 204 S CB -0.717 62.492 63.200 0.016 0.000 1.006 204 S HN 0.585 nan 8.310 nan 0.000 0.487 205 A N 3.858 126.687 122.820 0.016 0.000 2.547 205 A HA 0.411 4.731 4.320 0.000 0.000 0.233 205 A C 0.320 177.916 177.584 0.020 0.000 1.067 205 A CA 0.260 52.307 52.037 0.017 0.000 0.763 205 A CB 0.117 19.124 19.000 0.012 0.000 1.007 205 A HN 0.832 nan 8.150 nan 0.000 0.506 206 D N -1.442 118.969 120.400 0.017 0.000 2.683 206 D HA 0.480 5.120 4.640 0.000 0.000 0.246 206 D C -1.315 174.982 176.300 -0.006 0.000 1.238 206 D CA -0.100 53.907 54.000 0.011 0.000 0.759 206 D CB 1.319 42.136 40.800 0.027 0.000 1.349 206 D HN 0.414 nan 8.370 nan 0.000 0.426 207 T N 1.785 116.328 114.554 -0.020 0.000 2.792 207 T HA 0.650 5.000 4.350 0.000 0.000 0.280 207 T C -0.496 174.166 174.700 -0.063 0.000 0.990 207 T CA -0.499 61.582 62.100 -0.031 0.000 0.960 207 T CB 0.617 69.475 68.868 -0.017 0.000 0.939 207 T HN 0.191 nan 8.240 nan 0.000 0.439 208 L N 3.352 124.520 121.223 -0.091 0.000 2.325 208 L HA 0.557 4.897 4.340 0.000 0.000 0.281 208 L C 0.247 177.050 176.870 -0.112 0.000 1.004 208 L CA -0.954 53.794 54.840 -0.154 0.000 0.823 208 L CB 1.485 43.373 42.059 -0.285 0.000 1.236 208 L HN 0.342 nan 8.230 nan 0.000 0.415 209 K N 1.730 122.070 120.400 -0.100 0.000 2.087 209 K HA 0.674 4.994 4.320 0.000 0.000 0.255 209 K C 0.126 176.676 176.600 -0.083 0.000 0.988 209 K CA -0.799 55.446 56.287 -0.069 0.000 0.915 209 K CB 1.494 33.964 32.500 -0.050 0.000 1.043 209 K HN 0.687 nan 8.250 nan 0.000 0.457 210 A N 0.929 123.715 122.820 -0.058 0.000 2.616 210 A HA 0.208 4.528 4.320 0.000 0.000 0.234 210 A C 1.203 178.744 177.584 -0.071 0.000 1.024 210 A CA 1.424 53.427 52.037 -0.056 0.000 0.758 210 A CB -0.964 18.014 19.000 -0.036 0.000 0.939 210 A HN 0.945 nan 8.150 nan 0.000 0.510 211 G N 0.487 109.236 108.800 -0.086 0.000 3.211 211 G HA2 -0.204 3.756 3.960 0.000 0.000 0.206 211 G HA3 -0.204 3.756 3.960 0.000 0.000 0.206 211 G C 0.671 175.513 174.900 -0.095 0.000 1.418 211 G CA 0.126 45.181 45.100 -0.075 0.000 0.958 211 G HN 0.969 nan 8.290 nan 0.000 0.567 212 L N 2.206 123.351 121.223 -0.130 0.000 2.650 212 L HA 0.372 4.712 4.340 0.000 0.000 0.235 212 L C 2.580 179.234 176.870 -0.359 0.000 1.149 212 L CA 0.784 55.510 54.840 -0.190 0.000 0.887 212 L CB -1.119 40.796 42.059 -0.241 0.000 1.021 212 L HN 0.508 nan 8.230 nan 0.000 0.441 213 I N -0.621 119.780 120.570 -0.283 0.000 2.188 213 I HA -0.230 3.941 4.170 0.000 0.000 0.237 213 I C 2.504 178.393 176.117 -0.380 0.000 1.073 213 I CA 0.448 61.525 61.300 -0.372 0.000 1.359 213 I CB -0.225 37.538 38.000 -0.394 0.000 1.083 213 I HN 0.118 nan 8.210 nan 0.000 0.412 214 R N 1.141 121.385 120.500 -0.427 0.000 2.134 214 R HA -0.198 4.142 4.340 0.000 0.000 0.248 214 R C 2.233 178.500 176.300 -0.055 0.000 1.143 214 R CA 2.227 58.120 56.100 -0.346 0.000 0.957 214 R CB -1.379 28.808 30.300 -0.190 0.000 0.867 214 R HN 0.571 nan 8.270 nan 0.000 0.441 215 T N -2.850 111.739 114.554 0.058 0.000 3.155 215 T HA -0.061 4.289 4.350 0.000 0.000 0.264 215 T C 0.617 175.338 174.700 0.036 0.000 1.160 215 T CA 1.138 63.290 62.100 0.087 0.000 1.075 215 T CB -0.255 68.667 68.868 0.089 0.000 0.921 215 T HN 0.304 nan 8.240 nan 0.000 0.533 216 H N -0.392 118.621 119.070 -0.096 0.000 2.893 216 H HA 0.449 5.005 4.556 0.000 0.000 0.270 216 H C -0.043 175.259 175.328 -0.044 0.000 1.095 216 H CA -0.934 55.075 56.048 -0.064 0.000 1.186 216 H CB 0.406 30.123 29.762 -0.076 0.000 1.562 216 H HN 0.319 nan 8.280 nan 0.000 0.536 217 I N 0.983 121.576 120.570 0.039 0.000 2.336 217 I HA 0.144 4.314 4.170 0.000 0.000 0.292 217 I C 0.791 177.032 176.117 0.206 0.000 0.991 217 I CA -0.528 60.830 61.300 0.095 0.000 1.227 217 I CB 1.324 39.264 38.000 -0.099 0.000 1.366 217 I HN 0.057 nan 8.210 nan 0.000 0.466 218 S N 6.768 122.612 115.700 0.241 0.000 2.558 218 S HA 0.148 4.618 4.470 0.000 0.000 0.287 218 S C 0.277 175.012 174.600 0.225 0.000 1.321 218 S CA -0.161 58.165 58.200 0.210 0.000 1.048 218 S CB 0.321 63.656 63.200 0.225 0.000 0.844 218 S HN 0.408 nan 8.310 nan 0.000 0.512 219 R N 1.598 122.167 120.500 0.115 0.000 2.643 219 R HA 0.686 5.026 4.340 0.000 0.000 0.272 219 R C -0.088 176.249 176.300 0.061 0.000 0.995 219 R CA -0.634 55.473 56.100 0.012 0.000 1.032 219 R CB 0.333 30.589 30.300 -0.074 0.000 1.126 219 R HN 0.884 nan 8.270 nan 0.000 0.505 220 c N -1.154 117.443 118.600 -0.006 0.000 3.291 220 c HA 0.741 5.311 4.570 0.000 0.000 0.316 220 c C -0.944 173.078 174.090 -0.114 0.000 1.391 220 c CA -0.891 55.371 56.329 -0.113 0.000 1.394 220 c CB 1.896 44.278 42.510 -0.213 0.000 1.744 220 c HN 0.796 nan 8.230 nan 0.000 0.461 221 Q N 0.332 120.010 119.800 -0.203 0.000 2.345 221 Q HA 0.695 5.035 4.340 0.000 0.000 0.275 221 Q C -1.837 173.962 176.000 -0.335 0.000 1.063 221 Q CA -0.425 55.255 55.803 -0.204 0.000 0.819 221 Q CB 2.426 31.077 28.738 -0.146 0.000 1.356 221 Q HN 0.786 nan 8.270 nan 0.000 0.418 222 V N 3.240 122.834 119.914 -0.533 0.000 2.383 222 V HA 0.480 4.600 4.120 0.000 0.000 0.275 222 V C -0.518 175.301 176.094 -0.457 0.000 1.036 222 V CA -0.375 61.515 62.300 -0.683 0.000 0.889 222 V CB 0.904 31.803 31.823 -1.541 0.000 0.985 222 V HN 0.868 nan 8.190 nan 0.000 0.459 223 c N 5.671 124.111 118.600 -0.267 0.000 2.614 223 c HA 0.787 5.357 4.570 0.000 0.000 0.320 223 c C -0.058 174.124 174.090 0.153 0.000 1.200 223 c CA -0.893 55.405 56.329 -0.052 0.000 1.700 223 c CB 1.454 43.951 42.510 -0.021 0.000 2.275 223 c HN 0.918 nan 8.230 nan 0.000 0.492 224 M N 1.930 121.645 119.600 0.191 0.000 2.457 224 M HA 0.412 4.892 4.480 0.000 0.000 0.300 224 M C -0.546 175.648 176.300 -0.177 0.000 1.141 224 M CA -0.390 54.934 55.300 0.040 0.000 0.901 224 M CB 1.468 34.014 32.600 -0.090 0.000 1.687 224 M HN 0.795 nan 8.290 nan 0.000 0.449 225 K N 3.839 123.760 120.400 -0.799 0.000 2.489 225 K HA 0.161 4.481 4.320 0.000 0.000 0.278 225 K C -0.641 175.649 176.600 -0.517 0.000 1.000 225 K CA 0.995 56.604 56.287 -1.130 0.000 1.012 225 K CB 0.226 31.938 32.500 -1.312 0.000 0.903 225 K HN 0.914 nan 8.250 nan 0.000 0.485 226 N N 0.000 118.455 118.700 -0.409 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 52.923 53.050 -0.211 0.000 0.885 226 N CB 0.000 38.378 38.487 -0.181 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667