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 1sh7_1_B DATA FIRST_RESID 1 DATA SEQUENCE QSNAIWGLDR IDQRNLPLDR NYNANFDGFG VTAYVIDTGV NNNHEEFGGR DATA SEQUENCE SVSGYDFVDN DADSSDcNGH GTHVAGTIGG SQYGVAKNVN IVGVRVLScS DATA SEQUENCE GSGTTSGVIS GVDWVAQNAS GPSVANMSLG GGQSTALDSA VQGAIQSGVS DATA SEQUENCE FMLAAGNSNA DAcNTSPARV PSGVTVGSTT SSDSRSSFSN WGScVDLFAP DATA SEQUENCE GSQIKSAWYD GGYKTISGTS MATPHVAGVA ALYLQENNGL TPLQLTGLLN DATA SEQUENCE SRASENKVSD TRGTTNKLLY SLAD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.033 176.000 0.056 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 S N -0.233 115.491 115.700 0.040 0.000 2.738 2 S HA 0.380 4.850 4.470 -0.000 0.000 0.284 2 S C -0.003 174.629 174.600 0.053 0.000 1.146 2 S CA 0.133 58.363 58.200 0.050 0.000 0.997 2 S CB 0.345 63.566 63.200 0.034 0.000 1.081 2 S HN 0.572 nan 8.310 nan 0.000 0.553 3 N N -0.308 118.426 118.700 0.057 0.000 2.714 3 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 3 N C -0.240 175.323 175.510 0.088 0.000 1.117 3 N CA 0.486 53.573 53.050 0.062 0.000 0.719 3 N CB -1.153 37.360 38.487 0.044 0.000 1.081 3 N HN 0.728 nan 8.380 nan 0.000 0.557 4 A N 0.878 123.761 122.820 0.105 0.000 2.425 4 A HA 0.422 4.742 4.320 -0.000 0.000 0.249 4 A C 1.098 178.759 177.584 0.128 0.000 1.084 4 A CA -0.424 51.689 52.037 0.127 0.000 0.781 4 A CB 0.251 19.347 19.000 0.161 0.000 1.019 4 A HN 0.417 nan 8.150 nan 0.000 0.490 5 I N 0.370 121.014 120.570 0.123 0.000 3.060 5 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 5 I C 1.338 177.514 176.117 0.098 0.000 1.190 5 I CA -0.591 60.770 61.300 0.100 0.000 1.363 5 I CB 0.452 38.464 38.000 0.019 0.000 1.396 5 I HN 0.988 nan 8.210 nan 0.000 0.607 6 W N 3.520 124.842 121.300 0.036 0.000 2.402 6 W HA 0.011 4.671 4.660 -0.000 0.000 0.286 6 W C 1.552 178.095 176.519 0.040 0.000 1.221 6 W CA 0.876 58.243 57.345 0.037 0.000 1.257 6 W CB -1.391 28.083 29.460 0.023 0.000 1.120 6 W HN 0.722 nan 8.180 nan 0.000 0.551 7 G N 2.426 110.647 108.800 -0.966 0.000 2.433 7 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 7 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 7 G C 1.825 176.501 174.900 -0.373 0.000 1.186 7 G CA 1.671 46.150 45.100 -1.036 0.000 0.779 7 G HN 0.284 nan 8.290 nan 0.000 0.543 8 L N 0.418 121.499 121.223 -0.237 0.000 2.046 8 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 8 L C 2.559 179.390 176.870 -0.066 0.000 1.077 8 L CA 1.340 55.976 54.840 -0.339 0.000 0.747 8 L CB -0.453 41.301 42.059 -0.509 0.000 0.896 8 L HN 0.167 nan 8.230 nan 0.000 0.432 9 D N 0.383 120.813 120.400 0.049 0.000 2.149 9 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 9 D C 2.254 178.663 176.300 0.182 0.000 0.990 9 D CA 1.175 55.278 54.000 0.171 0.000 0.839 9 D CB 0.134 41.044 40.800 0.184 0.000 0.948 9 D HN 0.008 nan 8.370 nan 0.000 0.460 10 R N 0.497 121.088 120.500 0.152 0.000 2.119 10 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 10 R C 2.323 178.722 176.300 0.166 0.000 1.088 10 R CA 1.063 57.276 56.100 0.190 0.000 0.984 10 R CB -0.602 29.855 30.300 0.261 0.000 0.884 10 R HN 0.455 nan 8.270 nan 0.000 0.447 11 I N -1.237 119.402 120.570 0.115 0.000 3.251 11 I HA 0.111 4.281 4.170 -0.000 0.000 0.277 11 I C 0.360 176.532 176.117 0.091 0.000 1.268 11 I CA 0.853 62.226 61.300 0.122 0.000 1.449 11 I CB -0.217 37.824 38.000 0.068 0.000 1.083 11 I HN 0.009 nan 8.210 nan 0.000 0.464 12 D N 1.643 122.121 120.400 0.130 0.000 2.342 12 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 12 D C 0.356 176.716 176.300 0.101 0.000 1.101 12 D CA -0.139 53.853 54.000 -0.012 0.000 0.837 12 D CB 0.028 40.862 40.800 0.057 0.000 0.938 12 D HN 0.758 nan 8.370 nan 0.000 0.508 13 Q N -1.460 118.515 119.800 0.291 0.000 2.418 13 Q HA 0.454 4.794 4.340 -0.000 0.000 0.282 13 Q C -0.006 176.218 176.000 0.374 0.000 1.044 13 Q CA -1.034 54.986 55.803 0.362 0.000 0.813 13 Q CB 1.491 30.354 28.738 0.208 0.000 1.428 13 Q HN -0.332 nan 8.270 nan 0.000 0.402 14 R N 0.581 121.220 120.500 0.232 0.000 2.062 14 R HA 0.232 4.572 4.340 -0.000 0.000 0.226 14 R C 0.064 176.415 176.300 0.085 0.000 1.125 14 R CA 0.931 57.082 56.100 0.085 0.000 0.966 14 R CB -0.316 29.976 30.300 -0.014 0.000 0.861 14 R HN 0.644 nan 8.270 nan 0.000 0.433 15 N N 0.151 118.902 118.700 0.084 0.000 2.312 15 N HA 0.288 5.028 4.740 -0.000 0.000 0.296 15 N C -0.397 175.156 175.510 0.072 0.000 1.193 15 N CA -0.615 52.472 53.050 0.063 0.000 0.773 15 N CB 2.137 40.647 38.487 0.039 0.000 1.435 15 N HN -0.120 nan 8.380 nan 0.000 0.484 16 L N 1.772 123.028 121.223 0.054 0.000 2.467 16 L HA 0.239 4.579 4.340 -0.000 0.000 0.270 16 L C -1.461 175.430 176.870 0.036 0.000 1.205 16 L CA -1.066 53.801 54.840 0.046 0.000 0.828 16 L CB -0.193 41.879 42.059 0.021 0.000 1.101 16 L HN 0.332 nan 8.230 nan 0.000 0.479 17 P HA 0.287 nan 4.420 nan 0.000 0.282 17 P C -0.719 176.619 177.300 0.063 0.000 1.259 17 P CA -0.714 62.409 63.100 0.038 0.000 0.826 17 P CB 0.990 32.706 31.700 0.027 0.000 1.064 18 L N 1.679 122.946 121.223 0.074 0.000 2.483 18 L HA 0.017 4.357 4.340 -0.000 0.000 0.276 18 L C 1.382 178.304 176.870 0.086 0.000 1.213 18 L CA 0.363 55.266 54.840 0.105 0.000 0.843 18 L CB 0.025 42.161 42.059 0.128 0.000 1.107 18 L HN 0.542 nan 8.230 nan 0.000 0.487 19 D N 1.772 122.229 120.400 0.095 0.000 2.479 19 D HA 0.013 4.653 4.640 -0.000 0.000 0.218 19 D C 0.654 177.002 176.300 0.079 0.000 1.177 19 D CA -0.396 53.650 54.000 0.076 0.000 0.830 19 D CB 0.327 41.169 40.800 0.070 0.000 1.014 19 D HN 0.415 nan 8.370 nan 0.000 0.503 20 R N -0.302 120.256 120.500 0.097 0.000 3.946 20 R HA -0.136 4.204 4.340 -0.000 0.000 0.329 20 R C -0.771 175.589 176.300 0.100 0.000 1.209 20 R CA 0.576 56.735 56.100 0.098 0.000 0.909 20 R CB -2.692 27.653 30.300 0.076 0.000 1.355 20 R HN 0.374 nan 8.270 nan 0.000 0.539 21 N N 0.279 119.043 118.700 0.107 0.000 2.321 21 N HA 0.235 4.975 4.740 -0.000 0.000 0.299 21 N C -1.148 174.464 175.510 0.170 0.000 1.048 21 N CA -0.446 52.667 53.050 0.106 0.000 0.836 21 N CB 1.321 39.845 38.487 0.061 0.000 1.269 21 N HN 0.041 nan 8.380 nan 0.000 0.486 22 Y N 1.561 121.878 120.300 0.029 0.000 2.345 22 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 22 Y C -0.887 175.018 175.900 0.009 0.000 0.959 22 Y CA -0.906 57.207 58.100 0.020 0.000 1.204 22 Y CB 0.347 38.819 38.460 0.020 0.000 1.135 22 Y HN 0.433 nan 8.280 nan 0.000 0.477 23 N N 4.005 122.423 118.700 -0.469 0.000 2.443 23 N HA 0.801 5.541 4.740 -0.000 0.000 0.295 23 N C -1.399 173.712 175.510 -0.665 0.000 1.076 23 N CA -0.581 52.210 53.050 -0.431 0.000 0.919 23 N CB 1.554 39.923 38.487 -0.196 0.000 1.176 23 N HN 0.674 nan 8.380 nan 0.000 0.487 24 A N 1.256 123.800 122.820 -0.461 0.000 2.486 24 A HA 0.438 4.758 4.320 -0.000 0.000 0.300 24 A C -0.479 176.997 177.584 -0.179 0.000 1.048 24 A CA -0.800 51.044 52.037 -0.322 0.000 0.696 24 A CB 0.965 19.777 19.000 -0.313 0.000 1.278 24 A HN 0.892 nan 8.150 nan 0.000 0.405 25 N N -0.174 118.458 118.700 -0.113 0.000 2.282 25 N HA 0.348 5.088 4.740 -0.000 0.000 0.185 25 N C -0.854 174.296 175.510 -0.600 0.000 1.099 25 N CA 0.525 53.399 53.050 -0.293 0.000 0.878 25 N CB 0.399 38.747 38.487 -0.231 0.000 0.993 25 N HN 0.594 nan 8.380 nan 0.000 0.481 26 F N -0.491 119.461 119.950 0.005 0.000 2.650 26 F HA 0.280 4.807 4.527 -0.000 0.000 0.320 26 F C -0.364 175.469 175.800 0.055 0.000 1.091 26 F CA -1.100 56.926 58.000 0.043 0.000 0.962 26 F CB 1.512 40.559 39.000 0.077 0.000 1.363 26 F HN -0.104 nan 8.300 nan 0.000 0.482 27 D N -1.675 118.897 120.400 0.287 0.000 2.538 27 D HA 0.266 4.906 4.640 -0.000 0.000 0.241 27 D C 1.164 177.586 176.300 0.203 0.000 1.297 27 D CA 0.425 54.548 54.000 0.205 0.000 0.804 27 D CB 0.608 41.495 40.800 0.145 0.000 1.122 27 D HN 0.852 nan 8.370 nan 0.000 0.519 28 G N 0.381 109.314 108.800 0.221 0.000 2.159 28 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 28 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 28 G C 0.009 174.999 174.900 0.150 0.000 0.977 28 G CA -0.089 45.099 45.100 0.147 0.000 0.652 28 G HN 0.400 nan 8.290 nan 0.000 0.531 29 F N 1.504 121.500 119.950 0.077 0.000 2.623 29 F HA 0.364 4.891 4.527 -0.000 0.000 0.383 29 F C 1.621 177.452 175.800 0.051 0.000 1.077 29 F CA 1.867 59.902 58.000 0.058 0.000 1.268 29 F CB 0.519 39.557 39.000 0.063 0.000 1.053 29 F HN 1.185 nan 8.300 nan 0.000 0.571 30 G N 3.432 111.856 108.800 -0.627 0.000 2.184 30 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.264 30 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.264 30 G C -0.484 174.313 174.900 -0.172 0.000 0.975 30 G CA 0.106 44.968 45.100 -0.397 0.000 0.642 30 G HN 0.824 nan 8.290 nan 0.000 0.536 31 V N 0.370 120.207 119.914 -0.127 0.000 2.667 31 V HA 0.804 4.924 4.120 -0.000 0.000 0.308 31 V C 0.267 176.296 176.094 -0.110 0.000 1.048 31 V CA -0.232 62.024 62.300 -0.073 0.000 0.928 31 V CB 2.048 33.856 31.823 -0.025 0.000 1.004 31 V HN 0.250 nan 8.190 nan 0.000 0.444 32 T N 3.004 117.493 114.554 -0.108 0.000 2.812 32 T HA 0.684 5.033 4.350 -0.000 0.000 0.282 32 T C -0.225 174.323 174.700 -0.254 0.000 0.990 32 T CA -0.293 61.672 62.100 -0.225 0.000 0.960 32 T CB 1.555 70.257 68.868 -0.277 0.000 0.948 32 T HN 0.956 nan 8.240 nan 0.000 0.438 33 A N 3.229 125.866 122.820 -0.303 0.000 2.260 33 A HA 0.675 4.995 4.320 -0.000 0.000 0.314 33 A C -1.139 176.225 177.584 -0.367 0.000 1.257 33 A CA -0.559 51.338 52.037 -0.233 0.000 0.871 33 A CB 0.139 19.048 19.000 -0.152 0.000 1.166 33 A HN 0.844 nan 8.150 nan 0.000 0.522 34 Y N 2.071 122.326 120.300 -0.076 0.000 2.404 34 Y HA 0.382 4.932 4.550 -0.000 0.000 0.344 34 Y C 0.160 176.016 175.900 -0.072 0.000 0.970 34 Y CA -0.303 57.775 58.100 -0.037 0.000 1.180 34 Y CB 1.498 39.963 38.460 0.008 0.000 1.138 34 Y HN 0.354 nan 8.280 nan 0.000 0.510 35 V N 6.437 126.368 119.914 0.028 0.000 2.318 35 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 35 V C 0.113 176.230 176.094 0.038 0.000 1.030 35 V CA -0.613 61.686 62.300 -0.001 0.000 0.844 35 V CB 0.189 31.978 31.823 -0.056 0.000 1.015 35 V HN 0.603 nan 8.190 nan 0.000 0.460 36 I N 5.376 125.980 120.570 0.056 0.000 2.287 36 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 36 I C 0.213 176.378 176.117 0.080 0.000 1.069 36 I CA 0.495 61.845 61.300 0.083 0.000 1.237 36 I CB 0.366 38.431 38.000 0.108 0.000 1.418 36 I HN 0.656 nan 8.210 nan 0.000 0.481 37 D N 2.434 122.875 120.400 0.068 0.000 4.142 37 D HA 0.021 4.661 4.640 -0.000 0.000 0.356 37 D C 0.635 176.958 176.300 0.039 0.000 1.601 37 D CA 0.022 54.072 54.000 0.082 0.000 0.970 37 D CB 1.086 41.958 40.800 0.119 0.000 1.490 37 D HN 0.369 nan 8.370 nan 0.000 0.621 38 T N -0.720 113.856 114.554 0.037 0.000 3.194 38 T HA 0.506 4.856 4.350 -0.000 0.000 0.251 38 T C 0.992 175.653 174.700 -0.064 0.000 1.132 38 T CA 1.028 63.110 62.100 -0.030 0.000 1.028 38 T CB -0.012 68.823 68.868 -0.055 0.000 0.976 38 T HN 0.857 nan 8.240 nan 0.000 0.535 39 G N -0.018 108.752 108.800 -0.050 0.000 2.434 39 G HA2 0.220 4.180 3.960 -0.000 0.000 0.671 39 G HA3 0.220 4.180 3.960 -0.000 0.000 0.671 39 G C -1.376 173.486 174.900 -0.065 0.000 1.280 39 G CA -0.605 44.449 45.100 -0.078 0.000 0.975 39 G HN 0.740 nan 8.290 nan 0.000 0.510 40 V N 0.051 119.919 119.914 -0.076 0.000 2.808 40 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 40 V C 0.321 176.410 176.094 -0.009 0.000 1.099 40 V CA -0.578 61.689 62.300 -0.055 0.000 0.920 40 V CB 1.977 33.700 31.823 -0.167 0.000 1.014 40 V HN 0.983 nan 8.190 nan 0.000 0.425 41 N N 2.833 121.593 118.700 0.099 0.000 2.402 41 N HA 0.124 4.864 4.740 -0.000 0.000 0.259 41 N C 0.760 176.405 175.510 0.224 0.000 1.167 41 N CA -0.125 53.015 53.050 0.150 0.000 0.949 41 N CB 0.334 38.942 38.487 0.201 0.000 1.212 41 N HN 0.705 nan 8.380 nan 0.000 0.493 42 N N 2.559 121.318 118.700 0.099 0.000 2.309 42 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 42 N C 0.411 176.033 175.510 0.187 0.000 1.018 42 N CA 0.938 54.040 53.050 0.086 0.000 0.876 42 N CB 0.055 38.542 38.487 0.001 0.000 0.972 42 N HN 0.620 nan 8.380 nan 0.000 0.434 43 N N -0.184 118.605 118.700 0.148 0.000 2.461 43 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 43 N C -0.137 175.439 175.510 0.110 0.000 1.134 43 N CA -0.018 53.096 53.050 0.107 0.000 0.878 43 N CB 0.131 38.643 38.487 0.043 0.000 0.972 43 N HN 0.290 nan 8.380 nan 0.000 0.456 44 H N 2.043 121.180 119.070 0.111 0.000 2.848 44 H HA -0.037 4.519 4.556 -0.000 0.000 0.341 44 H C 1.009 176.268 175.328 -0.116 0.000 1.060 44 H CA 0.599 56.612 56.048 -0.059 0.000 1.444 44 H CB 0.907 30.546 29.762 -0.205 0.000 1.446 44 H HN 0.393 nan 8.280 nan 0.000 0.583 45 E N 3.207 123.274 120.200 -0.222 0.000 2.265 45 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 45 E C 0.953 177.567 176.600 0.023 0.000 0.996 45 E CA 0.802 57.166 56.400 -0.060 0.000 0.832 45 E CB 0.112 29.755 29.700 -0.096 0.000 0.756 45 E HN 0.577 nan 8.360 nan 0.000 0.491 46 E N 0.237 120.496 120.200 0.097 0.000 2.209 46 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 46 E C 1.503 177.957 176.600 -0.245 0.000 0.993 46 E CA 0.959 57.243 56.400 -0.194 0.000 0.819 46 E CB -0.127 29.267 29.700 -0.509 0.000 0.745 46 E HN 0.440 nan 8.360 nan 0.000 0.477 47 F N -0.339 119.670 119.950 0.097 0.000 2.619 47 F HA 0.242 4.769 4.527 -0.000 0.000 0.293 47 F C 1.750 177.572 175.800 0.036 0.000 1.119 47 F CA 0.499 58.524 58.000 0.042 0.000 1.445 47 F CB -0.516 38.500 39.000 0.027 0.000 1.119 47 F HN -0.006 nan 8.300 nan 0.000 0.573 48 G N 0.540 109.443 108.800 0.171 0.000 2.341 48 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.292 48 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.292 48 G C 1.340 176.305 174.900 0.108 0.000 1.021 48 G CA 0.491 45.656 45.100 0.108 0.000 0.905 48 G HN 1.223 nan 8.290 nan 0.000 0.508 49 G N -1.375 107.502 108.800 0.129 0.000 2.176 49 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 49 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 49 G C 1.036 175.975 174.900 0.066 0.000 0.979 49 G CA 1.048 46.200 45.100 0.087 0.000 0.641 49 G HN 0.963 nan 8.290 nan 0.000 0.530 50 R N 0.207 120.760 120.500 0.089 0.000 2.299 50 R HA 0.299 4.639 4.340 -0.000 0.000 0.197 50 R C 1.205 177.461 176.300 -0.074 0.000 0.971 50 R CA 0.775 56.890 56.100 0.025 0.000 1.030 50 R CB 0.282 30.616 30.300 0.056 0.000 0.932 50 R HN 0.306 nan 8.270 nan 0.000 0.477 51 S N 0.849 116.483 115.700 -0.109 0.000 2.480 51 S HA 0.442 4.912 4.470 -0.000 0.000 0.286 51 S C -0.306 174.205 174.600 -0.147 0.000 1.180 51 S CA -0.766 57.269 58.200 -0.274 0.000 1.075 51 S CB 1.105 63.939 63.200 -0.611 0.000 0.996 51 S HN 0.098 nan 8.310 nan 0.000 0.487 52 V N 2.129 121.957 119.914 -0.143 0.000 3.102 52 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 52 V C -0.033 176.009 176.094 -0.087 0.000 1.135 52 V CA -0.922 61.329 62.300 -0.082 0.000 1.022 52 V CB 1.468 33.268 31.823 -0.039 0.000 1.056 52 V HN 0.712 nan 8.190 nan 0.000 0.436 53 S N 1.407 117.066 115.700 -0.069 0.000 2.564 53 S HA 0.540 5.010 4.470 -0.000 0.000 0.278 53 S C 0.969 175.537 174.600 -0.055 0.000 1.333 53 S CA 0.363 58.507 58.200 -0.093 0.000 1.048 53 S CB 1.180 64.316 63.200 -0.108 0.000 0.900 53 S HN 1.308 nan 8.310 nan 0.000 0.505 54 G N 0.998 109.719 108.800 -0.132 0.000 2.728 54 G HA2 0.303 4.263 3.960 -0.000 0.000 0.223 54 G HA3 0.303 4.263 3.960 -0.000 0.000 0.223 54 G C -0.690 173.952 174.900 -0.429 0.000 1.379 54 G CA 0.332 45.306 45.100 -0.211 0.000 0.870 54 G HN 0.605 nan 8.290 nan 0.000 0.591 55 Y N -0.377 119.400 120.300 -0.873 0.000 2.592 55 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 55 Y C -2.190 173.259 175.900 -0.752 0.000 1.136 55 Y CA -1.233 56.347 58.100 -0.865 0.000 1.042 55 Y CB 2.383 40.078 38.460 -1.275 0.000 1.325 55 Y HN 0.194 nan 8.280 nan 0.000 0.457 56 D N 3.742 123.399 120.400 -1.238 0.000 2.460 56 D HA 0.221 4.861 4.640 -0.000 0.000 0.232 56 D C -0.445 175.466 176.300 -0.649 0.000 1.079 56 D CA -0.175 53.389 54.000 -0.726 0.000 0.864 56 D CB 0.236 40.703 40.800 -0.555 0.000 1.048 56 D HN 0.441 nan 8.370 nan 0.000 0.523 57 F N 2.095 122.019 119.950 -0.044 0.000 2.780 57 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 57 F C 2.159 177.960 175.800 0.002 0.000 1.146 57 F CA -0.045 57.996 58.000 0.069 0.000 1.428 57 F CB 0.148 39.198 39.000 0.084 0.000 1.115 57 F HN 0.279 nan 8.300 nan 0.000 0.583 58 V N -0.495 119.455 119.914 0.061 0.000 2.346 58 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 58 V C 1.296 177.380 176.094 -0.017 0.000 1.037 58 V CA 1.782 64.092 62.300 0.017 0.000 1.029 58 V CB -0.213 31.593 31.823 -0.028 0.000 0.663 58 V HN 0.191 nan 8.190 nan 0.000 0.454 59 D N -0.997 119.356 120.400 -0.078 0.000 2.469 59 D HA 0.129 4.769 4.640 -0.000 0.000 0.215 59 D C -0.096 176.139 176.300 -0.108 0.000 1.154 59 D CA -0.059 53.888 54.000 -0.087 0.000 0.832 59 D CB 0.020 40.753 40.800 -0.113 0.000 1.008 59 D HN 0.309 nan 8.370 nan 0.000 0.506 60 N N 2.870 121.496 118.700 -0.125 0.000 2.671 60 N HA -0.170 4.570 4.740 -0.000 0.000 0.261 60 N C -0.811 174.563 175.510 -0.228 0.000 1.053 60 N CA 1.319 54.314 53.050 -0.092 0.000 0.732 60 N CB -0.825 37.703 38.487 0.067 0.000 0.887 60 N HN 0.485 nan 8.380 nan 0.000 0.546 61 D N -2.651 117.405 120.400 -0.574 0.000 2.652 61 D HA 0.678 5.318 4.640 -0.000 0.000 0.285 61 D C 0.275 176.079 176.300 -0.827 0.000 1.173 61 D CA -0.367 53.332 54.000 -0.502 0.000 0.981 61 D CB 0.264 40.895 40.800 -0.282 0.000 1.440 61 D HN -0.059 nan 8.370 nan 0.000 0.485 62 A N -0.713 121.835 122.820 -0.453 0.000 2.345 62 A HA 0.200 4.520 4.320 -0.000 0.000 0.225 62 A C 0.168 177.581 177.584 -0.285 0.000 1.243 62 A CA 0.077 51.903 52.037 -0.351 0.000 0.875 62 A CB -0.366 18.557 19.000 -0.127 0.000 0.929 62 A HN 0.446 nan 8.150 nan 0.000 0.502 63 D N 0.495 120.715 120.400 -0.299 0.000 2.461 63 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 63 D C 0.254 176.413 176.300 -0.236 0.000 1.094 63 D CA 0.036 53.910 54.000 -0.210 0.000 0.868 63 D CB 1.090 41.798 40.800 -0.154 0.000 1.062 63 D HN 0.082 nan 8.370 nan 0.000 0.530 64 S N 1.392 116.961 115.700 -0.220 0.000 2.667 64 S HA 0.190 4.660 4.470 -0.000 0.000 0.251 64 S C 0.567 175.080 174.600 -0.144 0.000 1.075 64 S CA -0.673 57.403 58.200 -0.207 0.000 1.130 64 S CB -0.290 62.780 63.200 -0.217 0.000 0.795 64 S HN 0.196 nan 8.310 nan 0.000 0.462 65 S N 2.708 118.335 115.700 -0.122 0.000 2.566 65 S HA 0.114 4.584 4.470 -0.000 0.000 0.280 65 S C 0.019 174.560 174.600 -0.097 0.000 1.343 65 S CA -0.078 58.071 58.200 -0.084 0.000 1.036 65 S CB 0.333 63.493 63.200 -0.066 0.000 0.866 65 S HN 0.646 nan 8.310 nan 0.000 0.526 66 D N 0.245 120.598 120.400 -0.078 0.000 2.232 66 D HA 0.311 4.951 4.640 -0.000 0.000 0.242 66 D C 0.289 176.459 176.300 -0.216 0.000 1.093 66 D CA -0.878 53.045 54.000 -0.127 0.000 0.845 66 D CB 0.670 41.419 40.800 -0.085 0.000 1.124 66 D HN 0.579 nan 8.370 nan 0.000 0.467 67 c N 3.188 121.587 118.600 -0.334 0.000 2.863 67 c HA 0.464 5.034 4.570 -0.000 0.000 0.284 67 c C 0.974 174.593 174.090 -0.785 0.000 1.426 67 c CA -0.843 55.153 56.329 -0.554 0.000 1.782 67 c CB -1.112 41.205 42.510 -0.322 0.000 2.554 67 c HN 0.653 nan 8.230 nan 0.000 0.566 68 N N 0.659 118.921 118.700 -0.730 0.000 2.594 68 N HA 0.240 4.980 4.740 -0.000 0.000 0.237 68 N C 1.544 176.667 175.510 -0.646 0.000 1.057 68 N CA 1.459 54.178 53.050 -0.552 0.000 0.883 68 N CB 1.110 39.439 38.487 -0.262 0.000 1.538 68 N HN 0.621 nan 8.380 nan 0.000 0.451 69 G N 0.279 108.670 108.800 -0.682 0.000 2.391 69 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.204 69 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.204 69 G C 0.893 175.467 174.900 -0.544 0.000 1.012 69 G CA 0.611 44.952 45.100 -1.265 0.000 0.651 69 G HN 0.572 nan 8.290 nan 0.000 0.494 70 H N 0.893 119.807 119.070 -0.260 0.000 2.321 70 H HA 0.132 4.688 4.556 -0.000 0.000 0.300 70 H C 2.690 178.056 175.328 0.064 0.000 1.087 70 H CA 3.016 59.083 56.048 0.030 0.000 1.319 70 H CB -0.479 29.297 29.762 0.025 0.000 1.379 70 H HN 0.462 nan 8.280 nan 0.000 0.501 71 G N -1.174 107.686 108.800 0.101 0.000 2.422 71 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 71 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 71 G C 1.710 176.628 174.900 0.030 0.000 1.146 71 G CA 1.202 46.331 45.100 0.048 0.000 0.769 71 G HN 0.452 nan 8.290 nan 0.000 0.547 72 T N -0.360 114.218 114.554 0.039 0.000 2.777 72 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 72 T C 2.014 176.797 174.700 0.138 0.000 1.040 72 T CA 1.126 63.292 62.100 0.109 0.000 1.141 72 T CB -0.362 68.547 68.868 0.069 0.000 0.868 72 T HN 0.377 nan 8.240 nan 0.000 0.444 73 H N 0.796 119.901 119.070 0.059 0.000 2.293 73 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 73 H C 2.279 177.608 175.328 0.002 0.000 1.082 73 H CA 1.579 57.682 56.048 0.092 0.000 1.308 73 H CB -0.369 29.520 29.762 0.212 0.000 1.375 73 H HN 0.145 nan 8.280 nan 0.000 0.495 74 V N 1.313 121.275 119.914 0.080 0.000 2.287 74 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 74 V C 3.062 179.149 176.094 -0.012 0.000 1.053 74 V CA 1.772 64.066 62.300 -0.010 0.000 1.027 74 V CB -1.259 30.517 31.823 -0.080 0.000 0.646 74 V HN 0.576 nan 8.190 nan 0.000 0.447 75 A N 0.449 123.285 122.820 0.025 0.000 1.940 75 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 75 A C 2.409 180.117 177.584 0.206 0.000 1.176 75 A CA 1.963 54.025 52.037 0.042 0.000 0.631 75 A CB -1.223 17.740 19.000 -0.062 0.000 0.814 75 A HN 0.558 nan 8.150 nan 0.000 0.446 76 G N -1.319 107.599 108.800 0.197 0.000 2.422 76 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 76 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 76 G C 1.524 176.389 174.900 -0.059 0.000 1.146 76 G CA 1.614 46.734 45.100 0.034 0.000 0.769 76 G HN 0.441 nan 8.290 nan 0.000 0.547 77 T N 1.078 115.548 114.554 -0.140 0.000 2.904 77 T HA 0.057 4.407 4.350 -0.000 0.000 0.267 77 T C 2.382 176.946 174.700 -0.227 0.000 1.059 77 T CA 0.581 62.525 62.100 -0.261 0.000 1.137 77 T CB -0.061 68.590 68.868 -0.362 0.000 0.879 77 T HN 0.262 nan 8.240 nan 0.000 0.467 78 I N 0.618 121.115 120.570 -0.121 0.000 2.163 78 I HA -0.017 4.153 4.170 -0.000 0.000 0.240 78 I C 2.360 178.455 176.117 -0.037 0.000 1.081 78 I CA 1.488 62.737 61.300 -0.086 0.000 1.353 78 I CB -0.190 37.772 38.000 -0.063 0.000 1.054 78 I HN 0.339 nan 8.210 nan 0.000 0.407 79 G N -0.122 108.699 108.800 0.034 0.000 4.008 79 G HA2 0.297 4.257 3.960 -0.000 0.000 0.278 79 G HA3 0.297 4.257 3.960 -0.000 0.000 0.278 79 G C 0.487 175.476 174.900 0.149 0.000 1.021 79 G CA 0.069 45.223 45.100 0.090 0.000 0.833 79 G HN 0.392 nan 8.290 nan 0.000 0.454 80 G N 0.623 109.474 108.800 0.085 0.000 2.491 80 G HA2 0.366 4.326 3.960 -0.000 0.000 0.242 80 G HA3 0.366 4.326 3.960 -0.000 0.000 0.242 80 G C 0.967 175.842 174.900 -0.041 0.000 1.266 80 G CA 0.433 45.516 45.100 -0.028 0.000 0.844 80 G HN 0.101 nan 8.290 nan 0.000 0.571 81 S N 0.894 116.557 115.700 -0.062 0.000 2.353 81 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 81 S C 2.272 176.789 174.600 -0.140 0.000 1.035 81 S CA 1.749 59.911 58.200 -0.063 0.000 1.025 81 S CB -0.203 62.965 63.200 -0.054 0.000 0.902 81 S HN 0.687 nan 8.310 nan 0.000 0.440 82 Q N -0.266 119.352 119.800 -0.304 0.000 2.123 82 Q HA 0.112 4.452 4.340 -0.000 0.000 0.196 82 Q C 0.670 176.359 176.000 -0.518 0.000 0.958 82 Q CA 1.307 56.772 55.803 -0.563 0.000 0.841 82 Q CB 0.003 28.081 28.738 -1.099 0.000 0.915 82 Q HN 0.742 nan 8.270 nan 0.000 0.455 83 Y N -1.373 118.872 120.300 -0.091 0.000 2.612 83 Y HA 0.484 5.034 4.550 -0.000 0.000 0.250 83 Y C 0.605 176.387 175.900 -0.197 0.000 1.175 83 Y CA -0.665 57.349 58.100 -0.143 0.000 1.205 83 Y CB 1.089 39.464 38.460 -0.141 0.000 1.201 83 Y HN 0.047 nan 8.280 nan 0.000 0.532 84 G N -0.349 108.413 108.800 -0.064 0.000 2.471 84 G HA2 0.396 4.356 3.960 -0.000 0.000 0.332 84 G HA3 0.396 4.356 3.960 -0.000 0.000 0.332 84 G C 0.440 175.257 174.900 -0.139 0.000 1.176 84 G CA -0.367 44.668 45.100 -0.107 0.000 0.949 84 G HN -0.024 nan 8.290 nan 0.000 0.488 85 V N 0.701 120.519 119.914 -0.159 0.000 2.446 85 V HA 0.196 4.316 4.120 -0.000 0.000 0.244 85 V C 1.724 177.889 176.094 0.120 0.000 1.039 85 V CA 1.764 63.997 62.300 -0.113 0.000 1.045 85 V CB -0.104 31.648 31.823 -0.119 0.000 0.681 85 V HN 0.819 nan 8.190 nan 0.000 0.459 86 A N -0.229 122.632 122.820 0.070 0.000 2.508 86 A HA 0.429 4.749 4.320 -0.000 0.000 0.336 86 A C 0.796 178.439 177.584 0.099 0.000 1.360 86 A CA -0.454 51.645 52.037 0.104 0.000 0.841 86 A CB 0.282 19.322 19.000 0.066 0.000 1.136 86 A HN 0.336 nan 8.150 nan 0.000 0.489 87 K N 0.558 121.030 120.400 0.119 0.000 2.504 87 K HA -0.019 4.301 4.320 -0.000 0.000 0.195 87 K C 0.350 177.014 176.600 0.107 0.000 1.036 87 K CA 0.984 57.330 56.287 0.098 0.000 0.984 87 K CB 0.079 32.633 32.500 0.090 0.000 0.788 87 K HN 0.686 nan 8.250 nan 0.000 0.488 88 N N 0.083 118.862 118.700 0.132 0.000 2.299 88 N HA 0.052 4.792 4.740 -0.000 0.000 0.246 88 N C -1.007 174.587 175.510 0.140 0.000 1.254 88 N CA -0.177 52.974 53.050 0.168 0.000 0.879 88 N CB 1.321 39.953 38.487 0.241 0.000 1.214 88 N HN -0.139 nan 8.380 nan 0.000 0.510 89 V N 0.857 120.819 119.914 0.081 0.000 3.003 89 V HA 0.191 4.311 4.120 -0.000 0.000 0.305 89 V C -0.258 175.813 176.094 -0.038 0.000 1.078 89 V CA -0.403 61.902 62.300 0.009 0.000 1.083 89 V CB 0.876 32.693 31.823 -0.010 0.000 1.039 89 V HN 0.302 nan 8.190 nan 0.000 0.481 90 N N 4.896 123.532 118.700 -0.106 0.000 2.499 90 N HA 0.379 5.119 4.740 -0.000 0.000 0.281 90 N C -0.800 174.582 175.510 -0.212 0.000 1.098 90 N CA -0.368 52.593 53.050 -0.148 0.000 0.979 90 N CB 1.485 39.870 38.487 -0.171 0.000 1.121 90 N HN 0.396 nan 8.380 nan 0.000 0.466 91 I N 1.948 122.369 120.570 -0.248 0.000 2.441 91 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 91 I C -0.151 175.777 176.117 -0.315 0.000 0.994 91 I CA -0.767 60.337 61.300 -0.328 0.000 1.144 91 I CB 1.697 39.412 38.000 -0.474 0.000 1.314 91 I HN 0.053 nan 8.210 nan 0.000 0.445 92 V N 4.530 124.249 119.914 -0.325 0.000 2.483 92 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 92 V C 0.518 176.547 176.094 -0.109 0.000 1.027 92 V CA -0.735 61.450 62.300 -0.192 0.000 0.855 92 V CB 1.832 33.570 31.823 -0.141 0.000 0.995 92 V HN 0.920 nan 8.190 nan 0.000 0.424 93 G N 3.368 112.097 108.800 -0.118 0.000 2.355 93 G HA2 0.491 4.451 3.960 -0.000 0.000 0.276 93 G HA3 0.491 4.451 3.960 -0.000 0.000 0.276 93 G C -0.606 174.227 174.900 -0.112 0.000 1.198 93 G CA -0.162 44.872 45.100 -0.110 0.000 0.876 93 G HN 0.598 nan 8.290 nan 0.000 0.478 94 V N 3.888 123.769 119.914 -0.055 0.000 2.305 94 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 94 V C 0.409 176.505 176.094 0.002 0.000 1.020 94 V CA -0.866 61.401 62.300 -0.056 0.000 0.811 94 V CB 0.930 32.806 31.823 0.089 0.000 1.031 94 V HN 0.825 nan 8.190 nan 0.000 0.439 95 R N 3.640 124.109 120.500 -0.051 0.000 2.210 95 R HA 0.442 4.782 4.340 -0.000 0.000 0.338 95 R C 0.538 176.875 176.300 0.062 0.000 1.062 95 R CA -0.032 56.049 56.100 -0.032 0.000 0.902 95 R CB 1.196 31.427 30.300 -0.115 0.000 1.050 95 R HN 0.648 nan 8.270 nan 0.000 0.461 96 V N 2.546 122.505 119.914 0.075 0.000 3.502 96 V HA 0.330 4.450 4.120 -0.000 0.000 0.288 96 V C -0.056 176.061 176.094 0.038 0.000 1.461 96 V CA -0.213 62.145 62.300 0.096 0.000 1.029 96 V CB 0.093 31.970 31.823 0.090 0.000 0.843 96 V HN 0.457 nan 8.190 nan 0.000 0.438 97 L N 2.359 123.586 121.223 0.007 0.000 2.329 97 L HA 0.697 5.037 4.340 -0.000 0.000 0.279 97 L C 0.702 177.544 176.870 -0.047 0.000 1.014 97 L CA -0.326 54.500 54.840 -0.023 0.000 0.814 97 L CB 2.107 44.143 42.059 -0.038 0.000 1.257 97 L HN 0.356 nan 8.230 nan 0.000 0.424 98 S N 0.057 115.725 115.700 -0.053 0.000 2.626 98 S HA 0.057 4.527 4.470 -0.000 0.000 0.257 98 S C 1.197 175.739 174.600 -0.097 0.000 1.288 98 S CA -0.694 57.465 58.200 -0.069 0.000 0.980 98 S CB 0.934 64.100 63.200 -0.057 0.000 0.975 98 S HN 0.728 nan 8.310 nan 0.000 0.577 99 c N 1.292 119.824 118.600 -0.113 0.000 2.410 99 c HA -0.014 4.556 4.570 -0.000 0.000 0.281 99 c C 2.946 176.956 174.090 -0.134 0.000 1.318 99 c CA 0.991 57.226 56.329 -0.156 0.000 1.776 99 c CB -2.029 40.384 42.510 -0.161 0.000 1.942 99 c HN 0.994 nan 8.230 nan 0.000 0.508 100 S N -0.403 115.241 115.700 -0.093 0.000 2.593 100 S HA 0.363 4.833 4.470 -0.000 0.000 0.217 100 S C 1.450 176.005 174.600 -0.076 0.000 0.966 100 S CA 0.975 59.132 58.200 -0.071 0.000 0.914 100 S CB -0.183 62.986 63.200 -0.051 0.000 0.776 100 S HN 1.047 nan 8.310 nan 0.000 0.523 101 G N 1.130 109.874 108.800 -0.094 0.000 2.175 101 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 101 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 101 G C 0.129 174.972 174.900 -0.096 0.000 0.982 101 G CA 0.138 45.169 45.100 -0.115 0.000 0.641 101 G HN 1.416 nan 8.290 nan 0.000 0.527 102 S N -0.395 115.265 115.700 -0.068 0.000 2.565 102 S HA 0.872 5.342 4.470 -0.000 0.000 0.290 102 S C 0.218 174.795 174.600 -0.037 0.000 1.150 102 S CA 0.431 58.600 58.200 -0.051 0.000 1.058 102 S CB 2.456 65.632 63.200 -0.040 0.000 1.032 102 S HN 1.787 nan 8.310 nan 0.000 0.510 103 G N 0.822 109.606 108.800 -0.027 0.000 2.642 103 G HA2 0.642 4.602 3.960 -0.000 0.000 0.293 103 G HA3 0.642 4.602 3.960 -0.000 0.000 0.293 103 G C -0.471 174.423 174.900 -0.010 0.000 1.341 103 G CA -0.531 44.561 45.100 -0.013 0.000 0.916 103 G HN 1.050 nan 8.290 nan 0.000 0.474 104 T N -2.108 112.444 114.554 -0.002 0.000 2.918 104 T HA 0.436 4.786 4.350 -0.000 0.000 0.283 104 T C 1.375 176.070 174.700 -0.009 0.000 1.001 104 T CA 0.181 62.278 62.100 -0.004 0.000 1.041 104 T CB 1.436 70.304 68.868 0.001 0.000 1.028 104 T HN 0.262 nan 8.240 nan 0.000 0.511 105 T N 1.635 116.181 114.554 -0.013 0.000 2.708 105 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 105 T C 2.404 177.087 174.700 -0.029 0.000 1.037 105 T CA 1.869 63.957 62.100 -0.020 0.000 1.146 105 T CB -0.695 68.160 68.868 -0.021 0.000 0.865 105 T HN 0.893 nan 8.240 nan 0.000 0.435 106 S N 1.343 117.029 115.700 -0.025 0.000 2.382 106 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 106 S C 2.377 176.948 174.600 -0.049 0.000 1.027 106 S CA 1.344 59.524 58.200 -0.034 0.000 0.991 106 S CB -1.096 62.093 63.200 -0.017 0.000 0.823 106 S HN 0.519 nan 8.310 nan 0.000 0.469 107 G N 1.281 110.069 108.800 -0.020 0.000 2.402 107 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.216 107 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.216 107 G C 1.451 176.316 174.900 -0.058 0.000 1.162 107 G CA 0.909 46.007 45.100 -0.004 0.000 0.777 107 G HN 0.483 nan 8.290 nan 0.000 0.539 108 V N 1.210 121.102 119.914 -0.036 0.000 2.343 108 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 108 V C 2.775 178.826 176.094 -0.073 0.000 1.051 108 V CA 1.384 63.667 62.300 -0.029 0.000 1.036 108 V CB -0.396 31.425 31.823 -0.003 0.000 0.654 108 V HN 0.378 nan 8.190 nan 0.000 0.451 109 I N 0.094 120.611 120.570 -0.089 0.000 2.208 109 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 109 I C 2.591 178.591 176.117 -0.194 0.000 1.097 109 I CA 1.658 62.894 61.300 -0.108 0.000 1.363 109 I CB -0.416 37.531 38.000 -0.090 0.000 1.051 109 I HN 0.266 nan 8.210 nan 0.000 0.413 110 S N 0.657 116.158 115.700 -0.332 0.000 2.383 110 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 110 S C 2.073 176.115 174.600 -0.930 0.000 1.030 110 S CA 1.462 59.252 58.200 -0.684 0.000 1.002 110 S CB -0.678 61.943 63.200 -0.965 0.000 0.829 110 S HN 0.672 nan 8.310 nan 0.000 0.467 111 G N 0.967 109.367 108.800 -0.667 0.000 2.403 111 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 111 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 111 G C 1.443 176.398 174.900 0.092 0.000 1.154 111 G CA 0.766 45.756 45.100 -0.184 0.000 0.784 111 G HN 0.420 nan 8.290 nan 0.000 0.538 112 V N 1.444 121.390 119.914 0.054 0.000 2.295 112 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 112 V C 2.577 178.742 176.094 0.117 0.000 1.049 112 V CA 2.208 64.608 62.300 0.166 0.000 1.024 112 V CB -0.402 31.459 31.823 0.064 0.000 0.648 112 V HN 0.252 nan 8.190 nan 0.000 0.447 113 D N -1.386 119.018 120.400 0.006 0.000 2.144 113 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 113 D C 1.700 178.025 176.300 0.043 0.000 0.984 113 D CA 1.296 55.288 54.000 -0.012 0.000 0.834 113 D CB -0.305 40.458 40.800 -0.061 0.000 0.955 113 D HN 0.658 nan 8.370 nan 0.000 0.465 114 W N 1.213 122.467 121.300 -0.077 0.000 2.358 114 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 114 W C 2.064 178.563 176.519 -0.033 0.000 1.208 114 W CA 1.136 58.490 57.345 0.014 0.000 1.274 114 W CB -0.172 29.422 29.460 0.223 0.000 1.138 114 W HN -0.236 nan 8.180 nan 0.000 0.515 115 V N 1.180 121.230 119.914 0.226 0.000 2.295 115 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 115 V C 2.527 178.468 176.094 -0.256 0.000 1.049 115 V CA 2.126 64.351 62.300 -0.126 0.000 1.024 115 V CB -1.700 30.109 31.823 -0.022 0.000 0.648 115 V HN 0.323 nan 8.190 nan 0.000 0.447 116 A N -0.697 122.078 122.820 -0.075 0.000 1.917 116 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 116 A C 2.144 179.618 177.584 -0.183 0.000 1.182 116 A CA 2.254 54.238 52.037 -0.090 0.000 0.633 116 A CB -0.475 18.495 19.000 -0.049 0.000 0.819 116 A HN 0.660 nan 8.150 nan 0.000 0.448 117 Q N -1.448 118.202 119.800 -0.250 0.000 2.331 117 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 117 Q C 1.007 176.764 176.000 -0.405 0.000 0.944 117 Q CA 1.286 56.916 55.803 -0.289 0.000 0.892 117 Q CB 0.041 28.615 28.738 -0.274 0.000 0.983 117 Q HN 0.791 nan 8.270 nan 0.000 0.482 118 N N -0.418 117.909 118.700 -0.621 0.000 2.197 118 N HA 0.186 4.926 4.740 -0.000 0.000 0.201 118 N C -0.576 174.656 175.510 -0.463 0.000 1.148 118 N CA 0.014 52.639 53.050 -0.707 0.000 0.883 118 N CB 0.813 38.411 38.487 -1.482 0.000 1.012 118 N HN 0.068 nan 8.380 nan 0.000 0.507 119 A N 0.924 123.476 122.820 -0.447 0.000 2.540 119 A HA 0.435 4.755 4.320 -0.000 0.000 0.239 119 A C 0.388 177.918 177.584 -0.089 0.000 1.061 119 A CA 0.289 52.160 52.037 -0.276 0.000 0.758 119 A CB 0.105 18.951 19.000 -0.257 0.000 0.991 119 A HN 0.145 nan 8.150 nan 0.000 0.502 120 S N 1.963 117.685 115.700 0.037 0.000 2.603 120 S HA 0.655 5.125 4.470 -0.000 0.000 0.274 120 S C -0.024 174.600 174.600 0.040 0.000 1.168 120 S CA 0.790 59.000 58.200 0.018 0.000 0.963 120 S CB 0.496 63.700 63.200 0.007 0.000 1.078 120 S HN 2.882 nan 8.310 nan 0.000 0.477 121 G N 4.208 113.017 108.800 0.015 0.000 2.796 121 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.226 121 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.226 121 G C -3.045 171.870 174.900 0.026 0.000 1.381 121 G CA -0.535 44.571 45.100 0.010 0.000 0.867 121 G HN 0.817 nan 8.290 nan 0.000 0.552 122 P HA 0.420 nan 4.420 nan 0.000 0.263 122 P C -0.325 177.001 177.300 0.042 0.000 1.195 122 P CA 0.469 63.584 63.100 0.024 0.000 0.762 122 P CB 0.953 32.661 31.700 0.012 0.000 0.799 123 S N 1.362 117.104 115.700 0.069 0.000 2.564 123 S HA 0.667 5.137 4.470 -0.000 0.000 0.274 123 S C -1.061 173.592 174.600 0.088 0.000 1.124 123 S CA -0.685 57.592 58.200 0.129 0.000 0.869 123 S CB 2.096 65.433 63.200 0.227 0.000 1.105 123 S HN 0.307 nan 8.310 nan 0.000 0.472 124 V N 1.062 121.029 119.914 0.089 0.000 2.888 124 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 124 V C -1.206 174.870 176.094 -0.030 0.000 1.114 124 V CA -0.501 61.803 62.300 0.007 0.000 0.940 124 V CB 1.813 33.623 31.823 -0.022 0.000 1.021 124 V HN 1.170 nan 8.190 nan 0.000 0.426 125 A N 4.645 127.308 122.820 -0.262 0.000 2.340 125 A HA 0.795 5.115 4.320 -0.000 0.000 0.331 125 A C -0.682 176.686 177.584 -0.361 0.000 1.140 125 A CA -0.738 51.013 52.037 -0.477 0.000 0.801 125 A CB 1.301 19.445 19.000 -1.426 0.000 1.234 125 A HN 0.831 nan 8.150 nan 0.000 0.469 126 N N 2.265 120.843 118.700 -0.202 0.000 2.399 126 N HA 0.474 5.214 4.740 -0.000 0.000 0.284 126 N C -1.553 173.952 175.510 -0.008 0.000 1.025 126 N CA -0.202 52.804 53.050 -0.072 0.000 0.885 126 N CB 1.182 39.645 38.487 -0.039 0.000 1.339 126 N HN 0.638 nan 8.380 nan 0.000 0.487 127 M N 2.423 122.058 119.600 0.058 0.000 2.065 127 M HA 0.177 4.657 4.480 -0.000 0.000 0.308 127 M C -0.083 176.286 176.300 0.115 0.000 0.939 127 M CA -0.406 54.960 55.300 0.110 0.000 0.890 127 M CB 1.044 33.749 32.600 0.176 0.000 1.383 127 M HN 0.246 nan 8.290 nan 0.000 0.381 128 S N 4.247 120.026 115.700 0.133 0.000 4.120 128 S HA 0.446 4.916 4.470 -0.000 0.000 0.196 128 S C -0.441 174.281 174.600 0.204 0.000 1.447 128 S CA -0.455 57.856 58.200 0.184 0.000 0.939 128 S CB -0.870 62.460 63.200 0.216 0.000 1.496 128 S HN 0.571 nan 8.310 nan 0.000 0.460 129 L N -1.988 119.305 121.223 0.116 0.000 2.775 129 L HA 1.054 5.394 4.340 -0.000 0.000 0.263 129 L C -0.490 176.406 176.870 0.044 0.000 1.017 129 L CA -0.709 54.165 54.840 0.058 0.000 0.891 129 L CB 1.054 43.136 42.059 0.039 0.000 1.482 129 L HN 0.174 nan 8.230 nan 0.000 0.410 130 G N -1.588 107.222 108.800 0.017 0.000 2.451 130 G HA2 0.760 4.720 3.960 -0.000 0.000 0.292 130 G HA3 0.760 4.720 3.960 -0.000 0.000 0.292 130 G C -1.185 173.712 174.900 -0.005 0.000 1.427 130 G CA 0.023 45.130 45.100 0.010 0.000 0.792 130 G HN 1.289 nan 8.290 nan 0.000 0.498 131 G N -1.559 107.235 108.800 -0.009 0.000 2.753 131 G HA2 0.772 4.731 3.960 -0.000 0.000 0.303 131 G HA3 0.772 4.731 3.960 -0.000 0.000 0.303 131 G C 0.305 175.194 174.900 -0.018 0.000 1.242 131 G CA 0.441 45.533 45.100 -0.014 0.000 0.810 131 G HN 1.531 nan 8.290 nan 0.000 0.515 132 G N -0.735 108.053 108.800 -0.019 0.000 2.664 132 G HA2 0.410 4.370 3.960 -0.000 0.000 0.242 132 G HA3 0.410 4.370 3.960 -0.000 0.000 0.242 132 G C 0.206 175.092 174.900 -0.023 0.000 1.225 132 G CA -0.130 44.957 45.100 -0.022 0.000 0.849 132 G HN 0.611 nan 8.290 nan 0.000 0.581 133 Q N -0.509 119.275 119.800 -0.027 0.000 2.304 133 Q HA 0.175 4.515 4.340 -0.000 0.000 0.315 133 Q C 0.161 176.145 176.000 -0.025 0.000 1.075 133 Q CA 0.790 56.577 55.803 -0.028 0.000 0.988 133 Q CB 0.504 29.225 28.738 -0.028 0.000 1.146 133 Q HN 0.401 nan 8.270 nan 0.000 0.383 134 S N 0.950 116.634 115.700 -0.027 0.000 2.750 134 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 134 S C 0.655 175.235 174.600 -0.032 0.000 1.165 134 S CA -0.257 57.926 58.200 -0.028 0.000 1.047 134 S CB 1.158 64.342 63.200 -0.027 0.000 1.056 134 S HN 0.737 nan 8.310 nan 0.000 0.481 135 T N 2.640 117.175 114.554 -0.031 0.000 2.915 135 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 135 T C 1.901 176.577 174.700 -0.040 0.000 1.071 135 T CA 1.286 63.365 62.100 -0.035 0.000 1.132 135 T CB -0.389 68.461 68.868 -0.030 0.000 0.878 135 T HN 0.732 nan 8.240 nan 0.000 0.479 136 A N 1.276 124.073 122.820 -0.038 0.000 1.897 136 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 136 A C 2.292 179.845 177.584 -0.052 0.000 1.181 136 A CA 1.399 53.410 52.037 -0.043 0.000 0.620 136 A CB -0.833 18.144 19.000 -0.038 0.000 0.821 136 A HN 0.496 nan 8.150 nan 0.000 0.443 137 L N 0.217 121.411 121.223 -0.048 0.000 2.027 137 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 137 L C 1.610 178.438 176.870 -0.070 0.000 1.074 137 L CA 2.471 57.279 54.840 -0.054 0.000 0.745 137 L CB -0.839 41.198 42.059 -0.038 0.000 0.898 137 L HN 0.315 nan 8.230 nan 0.000 0.433 138 D N -0.845 119.517 120.400 -0.063 0.000 2.116 138 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 138 D C 2.394 178.639 176.300 -0.092 0.000 0.998 138 D CA 1.667 55.624 54.000 -0.073 0.000 0.836 138 D CB -0.381 40.386 40.800 -0.056 0.000 0.951 138 D HN 0.398 nan 8.370 nan 0.000 0.449 139 S N -0.555 115.097 115.700 -0.079 0.000 2.368 139 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 139 S C 1.969 176.505 174.600 -0.108 0.000 1.030 139 S CA 1.441 59.591 58.200 -0.083 0.000 0.999 139 S CB -0.215 62.946 63.200 -0.065 0.000 0.844 139 S HN 0.287 nan 8.310 nan 0.000 0.459 140 A N 0.560 123.313 122.820 -0.112 0.000 1.930 140 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 140 A C 2.290 179.741 177.584 -0.221 0.000 1.175 140 A CA 1.640 53.597 52.037 -0.134 0.000 0.627 140 A CB -0.847 18.087 19.000 -0.109 0.000 0.815 140 A HN 0.441 nan 8.150 nan 0.000 0.443 141 V N -0.184 119.571 119.914 -0.264 0.000 2.358 141 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 141 V C 2.670 178.501 176.094 -0.439 0.000 1.047 141 V CA 2.182 64.189 62.300 -0.488 0.000 1.035 141 V CB -0.849 30.758 31.823 -0.360 0.000 0.658 141 V HN 0.740 nan 8.190 nan 0.000 0.452 142 Q N 0.172 119.824 119.800 -0.248 0.000 2.112 142 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 142 Q C 2.213 178.114 176.000 -0.167 0.000 0.987 142 Q CA 2.237 57.935 55.803 -0.175 0.000 0.858 142 Q CB -0.487 28.183 28.738 -0.114 0.000 0.905 142 Q HN 0.678 nan 8.270 nan 0.000 0.420 143 G N -0.319 108.382 108.800 -0.166 0.000 2.403 143 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 143 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 143 G C 1.399 176.218 174.900 -0.135 0.000 1.154 143 G CA 0.686 45.710 45.100 -0.127 0.000 0.784 143 G HN 0.481 nan 8.290 nan 0.000 0.538 144 A N 0.710 123.404 122.820 -0.210 0.000 1.930 144 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 144 A C 2.366 179.900 177.584 -0.084 0.000 1.175 144 A CA 1.057 52.999 52.037 -0.157 0.000 0.627 144 A CB -0.299 18.553 19.000 -0.245 0.000 0.815 144 A HN 0.367 nan 8.150 nan 0.000 0.443 145 I N -0.986 119.477 120.570 -0.178 0.000 2.202 145 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 145 I C 2.724 178.828 176.117 -0.022 0.000 1.091 145 I CA 1.691 62.964 61.300 -0.046 0.000 1.368 145 I CB -0.286 37.664 38.000 -0.083 0.000 1.058 145 I HN 0.341 nan 8.210 nan 0.000 0.410 146 Q N 1.029 120.797 119.800 -0.053 0.000 2.181 146 Q HA -0.212 4.128 4.340 -0.000 0.000 0.205 146 Q C 2.273 178.258 176.000 -0.025 0.000 0.980 146 Q CA 2.161 57.943 55.803 -0.036 0.000 0.862 146 Q CB -0.336 28.374 28.738 -0.047 0.000 0.905 146 Q HN 0.562 nan 8.270 nan 0.000 0.429 147 S N -1.975 113.708 115.700 -0.029 0.000 2.507 147 S HA 0.073 4.543 4.470 -0.000 0.000 0.235 147 S C 1.345 175.941 174.600 -0.006 0.000 0.988 147 S CA 0.942 59.128 58.200 -0.023 0.000 0.944 147 S CB -0.042 63.137 63.200 -0.034 0.000 0.762 147 S HN 0.670 nan 8.310 nan 0.000 0.526 148 G N -0.620 108.188 108.800 0.014 0.000 2.183 148 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.168 148 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.168 148 G C -0.194 174.739 174.900 0.056 0.000 1.008 148 G CA -0.199 44.918 45.100 0.027 0.000 0.677 148 G HN 0.688 nan 8.290 nan 0.000 0.498 149 V N 1.912 121.886 119.914 0.099 0.000 2.370 149 V HA 0.632 4.752 4.120 -0.000 0.000 0.283 149 V C 0.780 177.024 176.094 0.250 0.000 1.023 149 V CA -0.426 61.963 62.300 0.147 0.000 0.857 149 V CB 1.576 33.497 31.823 0.163 0.000 0.985 149 V HN 0.316 nan 8.190 nan 0.000 0.443 150 S N 4.581 120.382 115.700 0.168 0.000 2.564 150 S HA 0.531 5.001 4.470 -0.000 0.000 0.278 150 S C -0.592 174.146 174.600 0.231 0.000 1.333 150 S CA 0.017 58.331 58.200 0.190 0.000 1.048 150 S CB 0.141 63.402 63.200 0.102 0.000 0.900 150 S HN 0.447 nan 8.310 nan 0.000 0.505 151 F N 2.661 122.624 119.950 0.023 0.000 2.467 151 F HA 0.467 4.994 4.527 -0.000 0.000 0.336 151 F C 0.123 175.938 175.800 0.025 0.000 1.123 151 F CA -0.909 57.108 58.000 0.028 0.000 0.964 151 F CB 1.291 40.302 39.000 0.019 0.000 1.136 151 F HN 0.269 nan 8.300 nan 0.000 0.447 152 M N 5.782 125.441 119.600 0.099 0.000 2.264 152 M HA 0.518 4.998 4.480 -0.000 0.000 0.352 152 M C -0.936 175.425 176.300 0.100 0.000 1.173 152 M CA -0.404 54.943 55.300 0.078 0.000 1.075 152 M CB 1.329 33.945 32.600 0.028 0.000 1.621 152 M HN 0.411 nan 8.290 nan 0.000 0.457 153 L N 2.065 123.345 121.223 0.095 0.000 2.438 153 L HA 0.669 5.009 4.340 -0.000 0.000 0.270 153 L C 0.060 176.975 176.870 0.074 0.000 0.972 153 L CA -1.029 53.870 54.840 0.099 0.000 0.831 153 L CB 1.981 44.097 42.059 0.096 0.000 1.273 153 L HN 0.815 nan 8.230 nan 0.000 0.405 154 A N 1.814 124.685 122.820 0.084 0.000 2.450 154 A HA 0.538 4.858 4.320 -0.000 0.000 0.255 154 A C 1.158 178.780 177.584 0.063 0.000 1.096 154 A CA 0.437 52.526 52.037 0.087 0.000 0.778 154 A CB 0.950 20.018 19.000 0.113 0.000 1.031 154 A HN 0.974 nan 8.150 nan 0.000 0.494 155 A N 2.476 125.330 122.820 0.057 0.000 1.969 155 A HA 0.437 4.757 4.320 -0.000 0.000 0.218 155 A C 1.545 179.146 177.584 0.029 0.000 1.169 155 A CA 1.734 53.785 52.037 0.024 0.000 0.635 155 A CB -0.893 18.115 19.000 0.013 0.000 0.810 155 A HN 2.847 nan 8.150 nan 0.000 0.445 156 G N -1.731 107.114 108.800 0.075 0.000 2.541 156 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 156 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 156 G C -0.654 174.332 174.900 0.143 0.000 1.286 156 G CA -0.148 44.997 45.100 0.075 0.000 0.894 156 G HN 0.365 nan 8.290 nan 0.000 0.575 157 N N -0.219 118.563 118.700 0.138 0.000 2.517 157 N HA 0.286 5.026 4.740 -0.000 0.000 0.285 157 N C 0.600 176.233 175.510 0.204 0.000 1.528 157 N CA 0.256 53.448 53.050 0.237 0.000 0.892 157 N CB 1.311 39.850 38.487 0.087 0.000 1.356 157 N HN 0.375 nan 8.380 nan 0.000 0.495 158 S N 0.811 116.601 115.700 0.150 0.000 2.602 158 S HA 0.035 4.505 4.470 -0.000 0.000 0.240 158 S C 0.700 175.395 174.600 0.158 0.000 0.992 158 S CA -0.401 57.871 58.200 0.120 0.000 0.971 158 S CB -0.119 63.114 63.200 0.055 0.000 0.855 158 S HN 0.431 nan 8.310 nan 0.000 0.481 159 N N 1.779 120.616 118.700 0.229 0.000 2.716 159 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 159 N C -0.448 175.324 175.510 0.437 0.000 1.033 159 N CA 0.829 54.080 53.050 0.335 0.000 0.727 159 N CB -1.293 37.355 38.487 0.268 0.000 0.950 159 N HN 0.568 nan 8.380 nan 0.000 0.541 160 A N -0.508 122.351 122.820 0.065 0.000 2.485 160 A HA 0.494 4.814 4.320 -0.000 0.000 0.292 160 A C -0.747 176.134 177.584 -1.172 0.000 1.147 160 A CA -0.453 51.421 52.037 -0.272 0.000 0.750 160 A CB 1.004 19.929 19.000 -0.125 0.000 1.331 160 A HN 0.281 nan 8.150 nan 0.000 0.419 161 D N 1.137 120.760 120.400 -1.295 0.000 2.434 161 D HA 0.250 4.890 4.640 -0.000 0.000 0.252 161 D C 1.314 177.261 176.300 -0.589 0.000 1.185 161 D CA 0.807 54.071 54.000 -1.227 0.000 0.886 161 D CB 1.254 41.606 40.800 -0.746 0.000 1.148 161 D HN 0.560 nan 8.370 nan 0.000 0.483 162 A N 3.698 126.244 122.820 -0.457 0.000 2.121 162 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 162 A C 2.308 179.797 177.584 -0.158 0.000 1.154 162 A CA 0.513 52.411 52.037 -0.232 0.000 0.679 162 A CB -0.369 18.540 19.000 -0.152 0.000 0.795 162 A HN 0.781 nan 8.150 nan 0.000 0.458 163 c N 0.356 118.859 118.600 -0.162 0.000 2.449 163 c HA -0.005 4.565 4.570 -0.000 0.000 0.283 163 c C 1.738 175.776 174.090 -0.087 0.000 1.453 163 c CA 0.555 56.823 56.329 -0.102 0.000 1.779 163 c CB -1.364 41.095 42.510 -0.085 0.000 1.779 163 c HN 0.574 nan 8.230 nan 0.000 0.546 164 N N 0.434 119.071 118.700 -0.104 0.000 2.268 164 N HA 0.042 4.782 4.740 -0.000 0.000 0.204 164 N C -0.075 175.397 175.510 -0.063 0.000 1.124 164 N CA 0.408 53.412 53.050 -0.076 0.000 0.838 164 N CB 0.344 38.785 38.487 -0.077 0.000 0.994 164 N HN 0.432 nan 8.380 nan 0.000 0.489 165 T N 0.018 114.533 114.554 -0.064 0.000 2.829 165 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 165 T C -0.108 174.571 174.700 -0.034 0.000 0.999 165 T CA -0.297 61.777 62.100 -0.045 0.000 0.983 165 T CB 2.081 70.922 68.868 -0.045 0.000 0.968 165 T HN -0.206 nan 8.240 nan 0.000 0.446 166 S N 3.669 119.355 115.700 -0.024 0.000 2.501 166 S HA 0.462 4.932 4.470 -0.000 0.000 0.301 166 S C -1.722 172.875 174.600 -0.005 0.000 1.096 166 S CA -1.311 56.877 58.200 -0.020 0.000 1.063 166 S CB 1.727 64.912 63.200 -0.024 0.000 1.042 166 S HN 0.536 nan 8.310 nan 0.000 0.494 167 P HA 0.151 nan 4.420 nan 0.000 0.249 167 P C 1.014 178.314 177.300 0.001 0.000 1.229 167 P CA 0.128 63.227 63.100 -0.002 0.000 0.788 167 P CB -0.012 31.697 31.700 0.014 0.000 1.072 168 A N 2.777 125.599 122.820 0.004 0.000 1.940 168 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 168 A C 2.333 179.906 177.584 -0.018 0.000 1.190 168 A CA 2.133 54.168 52.037 -0.003 0.000 0.647 168 A CB -1.283 17.709 19.000 -0.013 0.000 0.821 168 A HN 0.353 nan 8.150 nan 0.000 0.457 169 R N -0.534 119.948 120.500 -0.029 0.000 2.235 169 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 169 R C -0.055 176.227 176.300 -0.030 0.000 1.059 169 R CA 0.674 56.752 56.100 -0.035 0.000 0.997 169 R CB -0.973 29.302 30.300 -0.041 0.000 0.884 169 R HN 0.200 nan 8.270 nan 0.000 0.462 170 V N 4.129 124.025 119.914 -0.030 0.000 2.434 170 V HA 0.008 4.128 4.120 -0.000 0.000 0.281 170 V C -1.305 174.773 176.094 -0.025 0.000 1.005 170 V CA -0.684 61.594 62.300 -0.037 0.000 1.089 170 V CB 1.033 32.823 31.823 -0.055 0.000 0.978 170 V HN 0.161 nan 8.190 nan 0.000 0.474 171 P HA -0.142 nan 4.420 nan 0.000 0.216 171 P C 1.681 178.977 177.300 -0.006 0.000 1.153 171 P CA 1.609 64.701 63.100 -0.013 0.000 0.858 171 P CB 0.091 31.783 31.700 -0.013 0.000 0.789 172 S N -1.633 114.059 115.700 -0.013 0.000 2.561 172 S HA 0.116 4.586 4.470 -0.000 0.000 0.225 172 S C 1.304 175.914 174.600 0.016 0.000 0.977 172 S CA 0.149 58.347 58.200 -0.002 0.000 0.926 172 S CB -1.228 61.962 63.200 -0.016 0.000 0.769 172 S HN 0.153 nan 8.310 nan 0.000 0.533 173 G N 0.810 109.620 108.800 0.017 0.000 2.634 173 G HA2 0.471 4.431 3.960 -0.000 0.000 0.255 173 G HA3 0.471 4.431 3.960 -0.000 0.000 0.255 173 G C -0.780 174.153 174.900 0.054 0.000 1.205 173 G CA -0.550 44.584 45.100 0.057 0.000 0.884 173 G HN 0.276 nan 8.290 nan 0.000 0.549 174 V N 0.915 120.872 119.914 0.072 0.000 2.311 174 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 174 V C 0.209 176.327 176.094 0.040 0.000 1.022 174 V CA -0.448 61.881 62.300 0.049 0.000 0.830 174 V CB 0.924 32.778 31.823 0.052 0.000 1.012 174 V HN 0.706 nan 8.190 nan 0.000 0.452 175 T N 5.031 119.594 114.554 0.015 0.000 2.749 175 T HA 0.520 4.870 4.350 -0.000 0.000 0.287 175 T C -0.168 174.514 174.700 -0.030 0.000 0.970 175 T CA -0.260 61.841 62.100 0.002 0.000 0.980 175 T CB 1.382 70.243 68.868 -0.012 0.000 0.924 175 T HN 0.324 nan 8.240 nan 0.000 0.456 176 V N 3.301 123.209 119.914 -0.010 0.000 2.384 176 V HA 0.686 4.806 4.120 -0.000 0.000 0.287 176 V C 0.836 176.923 176.094 -0.012 0.000 1.020 176 V CA -0.820 61.469 62.300 -0.018 0.000 0.850 176 V CB 1.557 33.404 31.823 0.040 0.000 0.987 176 V HN 0.992 nan 8.190 nan 0.000 0.436 177 G N 2.413 111.145 108.800 -0.113 0.000 2.522 177 G HA2 0.533 4.493 3.960 -0.000 0.000 0.304 177 G HA3 0.533 4.493 3.960 -0.000 0.000 0.304 177 G C -0.423 174.616 174.900 0.231 0.000 1.210 177 G CA -0.369 44.729 45.100 -0.004 0.000 0.960 177 G HN 0.698 nan 8.290 nan 0.000 0.497 178 S N -1.194 114.710 115.700 0.340 0.000 2.501 178 S HA 0.757 5.227 4.470 -0.000 0.000 0.301 178 S C 0.207 174.952 174.600 0.241 0.000 1.096 178 S CA -0.317 58.062 58.200 0.298 0.000 1.063 178 S CB 1.214 64.597 63.200 0.305 0.000 1.042 178 S HN 1.059 nan 8.310 nan 0.000 0.494 179 T N 0.585 115.267 114.554 0.214 0.000 2.926 179 T HA 0.764 5.114 4.350 -0.000 0.000 0.289 179 T C 0.243 175.067 174.700 0.207 0.000 1.054 179 T CA -0.619 61.552 62.100 0.120 0.000 1.015 179 T CB 1.125 70.060 68.868 0.112 0.000 1.167 179 T HN 0.717 nan 8.240 nan 0.000 0.526 180 T N -1.990 112.575 114.554 0.019 0.000 2.923 180 T HA 0.435 4.785 4.350 -0.000 0.000 0.281 180 T C 1.525 175.869 174.700 -0.593 0.000 0.995 180 T CA -0.080 61.900 62.100 -0.199 0.000 0.985 180 T CB 1.040 69.767 68.868 -0.235 0.000 1.114 180 T HN 0.907 nan 8.240 nan 0.000 0.548 181 S N -0.167 114.743 115.700 -1.317 0.000 2.555 181 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 181 S C 1.774 176.108 174.600 -0.442 0.000 0.978 181 S CA 0.669 58.148 58.200 -1.203 0.000 0.934 181 S CB -0.969 61.431 63.200 -1.335 0.000 0.766 181 S HN 0.957 nan 8.310 nan 0.000 0.533 182 S N 0.404 115.903 115.700 -0.336 0.000 2.605 182 S HA 0.173 4.643 4.470 -0.000 0.000 0.217 182 S C 0.045 174.564 174.600 -0.135 0.000 0.958 182 S CA 0.199 58.285 58.200 -0.190 0.000 0.919 182 S CB -0.472 62.627 63.200 -0.169 0.000 0.780 182 S HN 0.316 nan 8.310 nan 0.000 0.507 183 D N 0.933 121.256 120.400 -0.127 0.000 2.945 183 D HA -0.138 4.502 4.640 -0.000 0.000 0.225 183 D C -0.148 176.066 176.300 -0.143 0.000 1.158 183 D CA 1.190 55.135 54.000 -0.093 0.000 0.805 183 D CB -1.753 39.012 40.800 -0.059 0.000 1.098 183 D HN 0.552 nan 8.370 nan 0.000 0.426 184 S N -0.517 115.088 115.700 -0.157 0.000 2.586 184 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 184 S C 0.355 174.825 174.600 -0.217 0.000 1.281 184 S CA -0.683 57.408 58.200 -0.181 0.000 1.035 184 S CB 1.351 64.460 63.200 -0.151 0.000 0.962 184 S HN 0.302 nan 8.310 nan 0.000 0.512 185 R N 2.970 123.301 120.500 -0.282 0.000 2.523 185 R HA 0.003 4.343 4.340 -0.000 0.000 0.281 185 R C -0.231 175.951 176.300 -0.197 0.000 0.969 185 R CA 0.224 56.178 56.100 -0.243 0.000 1.093 185 R CB -0.056 30.141 30.300 -0.172 0.000 0.917 185 R HN 0.690 nan 8.270 nan 0.000 0.408 186 S N 2.304 117.855 115.700 -0.248 0.000 2.549 186 S HA -0.064 4.406 4.470 -0.000 0.000 0.286 186 S C 1.473 175.762 174.600 -0.520 0.000 1.314 186 S CA 0.051 57.947 58.200 -0.507 0.000 1.062 186 S CB 1.338 63.920 63.200 -1.030 0.000 0.865 186 S HN 0.804 nan 8.310 nan 0.000 0.498 187 S N 2.353 117.832 115.700 -0.368 0.000 2.447 187 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 187 S C 1.405 175.974 174.600 -0.050 0.000 1.006 187 S CA 0.943 59.057 58.200 -0.143 0.000 0.957 187 S CB -0.655 62.524 63.200 -0.034 0.000 0.773 187 S HN 0.822 nan 8.310 nan 0.000 0.507 188 F N 1.902 121.915 119.950 0.106 0.000 2.710 188 F HA 0.451 4.978 4.527 0.000 0.000 0.298 188 F C 0.968 176.860 175.800 0.154 0.000 1.137 188 F CA -0.511 57.559 58.000 0.117 0.000 1.444 188 F CB -1.054 38.002 39.000 0.094 0.000 1.111 188 F HN 0.124 nan 8.300 nan 0.000 0.580 189 S N 1.554 117.202 115.700 -0.086 0.000 2.549 189 S HA 0.089 4.559 4.470 -0.000 0.000 0.283 189 S C 0.226 175.000 174.600 0.290 0.000 1.320 189 S CA -0.474 57.831 58.200 0.174 0.000 1.058 189 S CB -0.348 62.913 63.200 0.102 0.000 0.882 189 S HN 0.523 nan 8.310 nan 0.000 0.498 190 N N 3.462 122.294 118.700 0.220 0.000 2.326 190 N HA 0.332 5.071 4.740 -0.000 0.000 0.239 190 N C -0.274 175.319 175.510 0.138 0.000 1.301 190 N CA 0.155 53.238 53.050 0.055 0.000 0.909 190 N CB 0.330 38.776 38.487 -0.069 0.000 1.156 190 N HN 0.724 nan 8.380 nan 0.000 0.462 191 W N -1.452 119.877 121.300 0.048 0.000 2.988 191 W HA 0.604 5.264 4.660 0.000 0.000 0.355 191 W C -0.134 176.395 176.519 0.017 0.000 1.233 191 W CA -0.702 56.667 57.345 0.041 0.000 1.176 191 W CB 0.110 29.625 29.460 0.092 0.000 1.477 191 W HN 0.839 nan 8.180 nan 0.000 0.582 192 G N 0.581 109.636 108.800 0.425 0.000 2.447 192 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 192 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 192 G C 0.569 175.547 174.900 0.129 0.000 1.261 192 G CA 0.668 45.975 45.100 0.344 0.000 1.000 192 G HN 1.431 nan 8.290 nan 0.000 0.515 193 S N -1.449 114.305 115.700 0.090 0.000 2.447 193 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 193 S C 2.027 176.633 174.600 0.011 0.000 1.006 193 S CA 2.277 60.508 58.200 0.051 0.000 0.957 193 S CB -0.458 62.770 63.200 0.047 0.000 0.773 193 S HN 1.241 nan 8.310 nan 0.000 0.507 194 c N 1.579 120.169 118.600 -0.018 0.000 2.618 194 c HA 0.413 4.983 4.570 -0.000 0.000 0.264 194 c C 0.821 174.886 174.090 -0.041 0.000 1.334 194 c CA -0.663 55.647 56.329 -0.032 0.000 1.731 194 c CB -1.146 41.334 42.510 -0.050 0.000 1.852 194 c HN 0.413 nan 8.230 nan 0.000 0.566 195 V N 2.249 122.132 119.914 -0.051 0.000 2.461 195 V HA 0.148 4.268 4.120 -0.000 0.000 0.275 195 V C 0.567 176.602 176.094 -0.098 0.000 1.047 195 V CA 0.482 62.723 62.300 -0.098 0.000 0.955 195 V CB 1.087 32.814 31.823 -0.160 0.000 0.988 195 V HN 0.392 nan 8.190 nan 0.000 0.471 196 D N 3.677 124.023 120.400 -0.090 0.000 2.301 196 D HA 0.217 4.857 4.640 -0.000 0.000 0.206 196 D C 0.333 176.594 176.300 -0.065 0.000 0.979 196 D CA 0.816 54.786 54.000 -0.049 0.000 0.874 196 D CB 1.058 41.851 40.800 -0.012 0.000 0.968 196 D HN 0.555 nan 8.370 nan 0.000 0.510 197 L N -3.356 117.781 121.223 -0.143 0.000 2.947 197 L HA 0.448 4.788 4.340 -0.000 0.000 0.267 197 L C -1.846 174.892 176.870 -0.219 0.000 1.004 197 L CA -0.939 53.834 54.840 -0.111 0.000 0.937 197 L CB 1.186 43.264 42.059 0.031 0.000 1.496 197 L HN -0.349 nan 8.230 nan 0.000 0.409 198 F N 1.160 121.153 119.950 0.071 0.000 2.458 198 F HA 0.933 5.460 4.527 -0.000 0.000 0.330 198 F C 0.624 176.456 175.800 0.054 0.000 1.082 198 F CA 0.166 58.206 58.000 0.067 0.000 0.995 198 F CB 2.119 41.158 39.000 0.065 0.000 1.170 198 F HN 0.837 nan 8.300 nan 0.000 0.478 199 A N 2.428 125.390 122.820 0.236 0.000 2.594 199 A HA 0.764 5.084 4.320 -0.000 0.000 0.291 199 A C -3.020 174.558 177.584 -0.010 0.000 1.105 199 A CA -2.034 50.045 52.037 0.071 0.000 0.694 199 A CB 1.382 20.395 19.000 0.023 0.000 1.291 199 A HN 0.401 nan 8.150 nan 0.000 0.410 200 P HA 0.216 nan 4.420 nan 0.000 0.260 200 P C 0.701 177.884 177.300 -0.195 0.000 1.185 200 P CA 1.150 64.025 63.100 -0.375 0.000 0.763 200 P CB 0.707 31.660 31.700 -1.245 0.000 0.776 201 G N 1.559 110.472 108.800 0.188 0.000 3.040 201 G HA2 0.033 3.993 3.960 -0.000 0.000 0.214 201 G HA3 0.033 3.993 3.960 -0.000 0.000 0.214 201 G C 0.056 175.222 174.900 0.444 0.000 1.093 201 G CA 0.116 45.398 45.100 0.304 0.000 0.931 201 G HN 0.433 nan 8.290 nan 0.000 0.632 202 S N 1.101 117.108 115.700 0.512 0.000 2.499 202 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 202 S C 0.022 174.924 174.600 0.503 0.000 1.219 202 S CA -0.248 58.234 58.200 0.469 0.000 1.062 202 S CB 1.065 64.451 63.200 0.311 0.000 0.978 202 S HN 0.435 nan 8.310 nan 0.000 0.489 203 Q N 1.065 121.072 119.800 0.344 0.000 2.459 203 Q HA -0.148 4.192 4.340 -0.000 0.000 0.322 203 Q C -0.986 175.241 176.000 0.377 0.000 1.427 203 Q CA 0.401 56.386 55.803 0.303 0.000 0.861 203 Q CB -1.249 27.624 28.738 0.225 0.000 1.137 203 Q HN 0.456 nan 8.270 nan 0.000 0.394 204 I N 1.108 121.840 120.570 0.271 0.000 2.330 204 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 204 I C 0.512 176.729 176.117 0.167 0.000 1.001 204 I CA -0.275 61.141 61.300 0.194 0.000 1.193 204 I CB 1.370 39.519 38.000 0.248 0.000 1.345 204 I HN 0.165 nan 8.210 nan 0.000 0.461 205 K N 4.460 124.845 120.400 -0.025 0.000 2.234 205 K HA 0.511 4.831 4.320 -0.000 0.000 0.282 205 K C -0.294 176.097 176.600 -0.347 0.000 1.039 205 K CA 0.035 56.217 56.287 -0.176 0.000 0.928 205 K CB 0.988 33.227 32.500 -0.435 0.000 1.039 205 K HN 0.705 nan 8.250 nan 0.000 0.470 206 S N 2.021 117.524 115.700 -0.330 0.000 2.672 206 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 206 S C -1.464 173.117 174.600 -0.032 0.000 1.171 206 S CA -0.463 57.505 58.200 -0.387 0.000 0.817 206 S CB 0.825 63.442 63.200 -0.972 0.000 1.150 206 S HN 0.792 nan 8.310 nan 0.000 0.478 207 A N 1.337 124.088 122.820 -0.115 0.000 2.507 207 A HA 0.416 4.736 4.320 -0.000 0.000 0.235 207 A C -0.372 177.241 177.584 0.049 0.000 1.070 207 A CA 0.107 51.916 52.037 -0.381 0.000 0.768 207 A CB 0.035 18.417 19.000 -1.030 0.000 1.011 207 A HN 0.688 nan 8.150 nan 0.000 0.502 208 W N 2.283 123.473 121.300 -0.183 0.000 2.902 208 W HA 0.376 5.036 4.660 -0.000 0.000 0.346 208 W C 0.572 177.106 176.519 0.024 0.000 1.139 208 W CA -0.721 56.623 57.345 -0.002 0.000 1.139 208 W CB 1.275 30.718 29.460 -0.029 0.000 1.439 208 W HN 0.903 nan 8.180 nan 0.000 0.558 209 Y N 0.429 120.417 120.300 -0.521 0.000 2.403 209 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 209 Y C 1.737 177.575 175.900 -0.103 0.000 1.143 209 Y CA 2.002 59.918 58.100 -0.306 0.000 1.257 209 Y CB -0.540 37.652 38.460 -0.446 0.000 0.984 209 Y HN 0.207 nan 8.280 nan 0.000 0.550 210 D N -0.515 119.480 120.400 -0.675 0.000 2.340 210 D HA 0.159 4.799 4.640 -0.000 0.000 0.220 210 D C 1.810 178.008 176.300 -0.170 0.000 1.039 210 D CA 0.563 54.312 54.000 -0.419 0.000 0.866 210 D CB -0.066 40.457 40.800 -0.461 0.000 0.913 210 D HN 0.560 nan 8.370 nan 0.000 0.523 211 G N -1.133 107.597 108.800 -0.117 0.000 2.213 211 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.236 211 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.236 211 G C 0.672 175.323 174.900 -0.415 0.000 0.991 211 G CA 0.130 45.055 45.100 -0.292 0.000 0.629 211 G HN 0.809 nan 8.290 nan 0.000 0.517 212 G N -0.972 107.714 108.800 -0.190 0.000 2.945 212 G HA2 0.684 4.644 3.960 -0.000 0.000 0.156 212 G HA3 0.684 4.644 3.960 -0.000 0.000 0.156 212 G C -0.559 174.097 174.900 -0.406 0.000 1.375 212 G CA -0.643 44.328 45.100 -0.215 0.000 1.039 212 G HN 0.441 nan 8.290 nan 0.000 0.586 213 Y N -1.534 118.872 120.300 0.177 0.000 2.609 213 Y HA 0.717 5.267 4.550 0.000 0.000 0.342 213 Y C 0.086 175.969 175.900 -0.029 0.000 1.058 213 Y CA -0.817 57.361 58.100 0.129 0.000 1.055 213 Y CB 2.765 41.271 38.460 0.076 0.000 1.292 213 Y HN 0.516 nan 8.280 nan 0.000 0.476 214 K N -0.188 120.277 120.400 0.108 0.000 2.568 214 K HA 0.626 4.946 4.320 -0.000 0.000 0.273 214 K C -1.817 174.798 176.600 0.025 0.000 0.951 214 K CA -0.597 55.594 56.287 -0.159 0.000 0.854 214 K CB 2.098 34.135 32.500 -0.773 0.000 1.424 214 K HN 0.680 nan 8.250 nan 0.000 0.427 215 T N 3.933 118.444 114.554 -0.072 0.000 2.791 215 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 215 T C -0.538 174.124 174.700 -0.063 0.000 0.999 215 T CA -0.608 61.501 62.100 0.015 0.000 0.952 215 T CB 0.041 68.908 68.868 -0.001 0.000 0.938 215 T HN 0.513 nan 8.240 nan 0.000 0.444 216 I N -0.816 119.723 120.570 -0.051 0.000 3.191 216 I HA 0.874 5.044 4.170 -0.000 0.000 0.313 216 I C -0.806 175.312 176.117 0.001 0.000 1.193 216 I CA -1.053 60.179 61.300 -0.114 0.000 0.968 216 I CB 2.479 40.316 38.000 -0.272 0.000 1.262 216 I HN 0.330 nan 8.210 nan 0.000 0.456 217 S N 0.487 116.177 115.700 -0.016 0.000 2.526 217 S HA 0.975 5.445 4.470 -0.000 0.000 0.293 217 S C -0.294 174.226 174.600 -0.134 0.000 1.092 217 S CA -0.367 57.860 58.200 0.045 0.000 0.980 217 S CB 1.764 65.025 63.200 0.102 0.000 1.048 217 S HN 1.280 nan 8.310 nan 0.000 0.483 218 G N 0.401 109.211 108.800 0.018 0.000 2.340 218 G HA2 0.317 4.277 3.960 -0.000 0.000 0.298 218 G HA3 0.317 4.277 3.960 -0.000 0.000 0.298 218 G C 0.355 175.431 174.900 0.294 0.000 1.498 218 G CA -0.034 45.029 45.100 -0.062 0.000 0.847 218 G HN 0.649 nan 8.290 nan 0.000 0.594 219 T N -1.764 112.992 114.554 0.337 0.000 2.962 219 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 219 T C 2.299 177.121 174.700 0.204 0.000 1.088 219 T CA 2.175 64.448 62.100 0.289 0.000 1.127 219 T CB -0.121 68.894 68.868 0.246 0.000 0.883 219 T HN 0.431 nan 8.240 nan 0.000 0.493 220 S N 1.288 117.102 115.700 0.191 0.000 2.419 220 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 220 S C 1.737 176.409 174.600 0.119 0.000 1.019 220 S CA 1.289 59.600 58.200 0.185 0.000 0.982 220 S CB -0.389 63.021 63.200 0.350 0.000 0.789 220 S HN 0.385 nan 8.310 nan 0.000 0.490 221 M N 0.593 120.288 119.600 0.157 0.000 2.435 221 M HA 0.299 4.779 4.480 -0.000 0.000 0.265 221 M C 2.141 178.606 176.300 0.276 0.000 1.104 221 M CA 0.584 56.003 55.300 0.198 0.000 1.140 221 M CB -0.790 31.950 32.600 0.234 0.000 1.372 221 M HN 0.264 nan 8.290 nan 0.000 0.456 222 A N -0.451 122.512 122.820 0.238 0.000 1.873 222 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 222 A C 2.269 179.967 177.584 0.190 0.000 1.186 222 A CA 2.175 54.332 52.037 0.201 0.000 0.616 222 A CB -1.239 17.866 19.000 0.175 0.000 0.823 222 A HN 0.433 nan 8.150 nan 0.000 0.442 223 T N 0.929 115.571 114.554 0.147 0.000 2.665 223 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 223 T C -0.278 174.467 174.700 0.075 0.000 1.035 223 T CA 1.830 63.990 62.100 0.100 0.000 1.151 223 T CB -1.203 67.720 68.868 0.092 0.000 0.862 223 T HN 0.504 nan 8.240 nan 0.000 0.438 224 P HA -0.096 nan 4.420 nan 0.000 0.222 224 P C 1.162 178.433 177.300 -0.049 0.000 1.147 224 P CA 1.192 64.282 63.100 -0.016 0.000 0.790 224 P CB -0.219 31.450 31.700 -0.052 0.000 0.780 225 H N -0.252 118.787 119.070 -0.052 0.000 2.353 225 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 225 H C 2.044 177.327 175.328 -0.074 0.000 1.090 225 H CA 1.234 57.232 56.048 -0.083 0.000 1.327 225 H CB -0.559 29.144 29.762 -0.098 0.000 1.383 225 H HN -0.005 nan 8.280 nan 0.000 0.508 226 V N 1.201 121.163 119.914 0.079 0.000 2.358 226 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 226 V C 2.866 178.928 176.094 -0.054 0.000 1.047 226 V CA 1.457 63.758 62.300 0.001 0.000 1.035 226 V CB -0.966 30.868 31.823 0.019 0.000 0.658 226 V HN 0.451 nan 8.190 nan 0.000 0.452 227 A N 0.724 123.522 122.820 -0.036 0.000 1.902 227 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 227 A C 2.436 179.974 177.584 -0.077 0.000 1.181 227 A CA 1.980 53.983 52.037 -0.058 0.000 0.623 227 A CB -1.272 17.698 19.000 -0.049 0.000 0.818 227 A HN 0.525 nan 8.150 nan 0.000 0.443 228 G N -0.550 108.205 108.800 -0.075 0.000 2.446 228 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 228 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 228 G C 1.511 176.365 174.900 -0.077 0.000 1.168 228 G CA 1.323 46.381 45.100 -0.070 0.000 0.771 228 G HN 0.336 nan 8.290 nan 0.000 0.551 229 V N 1.484 121.322 119.914 -0.127 0.000 2.427 229 V HA -0.085 4.035 4.120 -0.000 0.000 0.248 229 V C 3.310 179.118 176.094 -0.477 0.000 1.051 229 V CA 1.819 63.963 62.300 -0.260 0.000 1.048 229 V CB -0.724 30.923 31.823 -0.294 0.000 0.666 229 V HN 0.487 nan 8.190 nan 0.000 0.456 230 A N 0.145 122.758 122.820 -0.346 0.000 1.940 230 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 230 A C 2.406 179.922 177.584 -0.114 0.000 1.176 230 A CA 2.204 54.090 52.037 -0.252 0.000 0.631 230 A CB -0.698 18.232 19.000 -0.116 0.000 0.814 230 A HN 0.578 nan 8.150 nan 0.000 0.446 231 A N -0.392 122.380 122.820 -0.080 0.000 1.930 231 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 231 A C 2.128 179.722 177.584 0.016 0.000 1.175 231 A CA 1.310 53.335 52.037 -0.021 0.000 0.627 231 A CB -0.524 18.466 19.000 -0.016 0.000 0.815 231 A HN 0.479 nan 8.150 nan 0.000 0.443 232 L N -1.730 119.507 121.223 0.024 0.000 2.046 232 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 232 L C 2.515 179.411 176.870 0.043 0.000 1.077 232 L CA 1.146 56.042 54.840 0.094 0.000 0.747 232 L CB -0.733 41.431 42.059 0.175 0.000 0.896 232 L HN 0.382 nan 8.230 nan 0.000 0.432 233 Y N 0.078 120.303 120.300 -0.126 0.000 2.242 233 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 233 Y C 2.437 178.237 175.900 -0.166 0.000 1.137 233 Y CA 0.518 58.517 58.100 -0.170 0.000 1.181 233 Y CB -0.840 37.576 38.460 -0.073 0.000 0.989 233 Y HN 0.098 nan 8.280 nan 0.000 0.527 234 L N -0.302 120.959 121.223 0.063 0.000 2.141 234 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 234 L C 2.614 179.474 176.870 -0.015 0.000 1.094 234 L CA 1.418 56.270 54.840 0.020 0.000 0.763 234 L CB -0.464 41.609 42.059 0.024 0.000 0.908 234 L HN 0.227 nan 8.230 nan 0.000 0.437 235 Q N 0.246 120.029 119.800 -0.029 0.000 2.079 235 Q HA -0.267 4.073 4.340 -0.000 0.000 0.200 235 Q C 2.118 178.058 176.000 -0.100 0.000 0.974 235 Q CA 1.696 57.505 55.803 0.010 0.000 0.840 235 Q CB 0.012 28.835 28.738 0.140 0.000 0.898 235 Q HN 0.490 nan 8.270 nan 0.000 0.430 236 E N 0.029 119.941 120.200 -0.479 0.000 2.085 236 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 236 E C 0.097 176.586 176.600 -0.185 0.000 0.994 236 E CA 0.905 56.939 56.400 -0.609 0.000 0.801 236 E CB 0.235 29.354 29.700 -0.968 0.000 0.743 236 E HN 0.113 nan 8.360 nan 0.000 0.453 237 N N -0.188 118.436 118.700 -0.127 0.000 2.640 237 N HA 0.114 4.854 4.740 -0.000 0.000 0.262 237 N C -0.740 174.761 175.510 -0.015 0.000 1.174 237 N CA -0.158 52.862 53.050 -0.049 0.000 0.791 237 N CB 0.298 38.754 38.487 -0.051 0.000 1.279 237 N HN 0.116 nan 8.380 nan 0.000 0.535 238 N N 0.788 119.489 118.700 0.002 0.000 2.258 238 N HA -0.134 4.606 4.740 -0.000 0.000 0.187 238 N C 1.174 176.693 175.510 0.015 0.000 1.012 238 N CA 1.111 54.168 53.050 0.013 0.000 0.870 238 N CB 0.258 38.757 38.487 0.021 0.000 0.977 238 N HN 0.476 nan 8.380 nan 0.000 0.434 239 G N 0.251 109.058 108.800 0.012 0.000 3.284 239 G HA2 0.182 4.142 3.960 -0.000 0.000 0.236 239 G HA3 0.182 4.142 3.960 -0.000 0.000 0.236 239 G C 0.269 175.179 174.900 0.017 0.000 1.158 239 G CA -0.349 44.759 45.100 0.014 0.000 0.774 239 G HN 0.084 nan 8.290 nan 0.000 0.545 240 L N 2.829 124.065 121.223 0.021 0.000 2.513 240 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 240 L C 1.387 178.278 176.870 0.034 0.000 1.187 240 L CA -0.357 54.501 54.840 0.030 0.000 0.895 240 L CB 0.321 42.408 42.059 0.046 0.000 1.147 240 L HN 0.165 nan 8.230 nan 0.000 0.483 241 T N 0.478 115.051 114.554 0.031 0.000 2.788 241 T HA 0.181 4.531 4.350 -0.000 0.000 0.287 241 T C -1.769 172.958 174.700 0.045 0.000 1.007 241 T CA -1.621 60.499 62.100 0.033 0.000 1.005 241 T CB 0.970 69.853 68.868 0.025 0.000 1.012 241 T HN 0.331 nan 8.240 nan 0.000 0.530 242 P HA -0.086 nan 4.420 nan 0.000 0.216 242 P C 1.885 179.217 177.300 0.053 0.000 1.153 242 P CA 0.666 63.802 63.100 0.061 0.000 0.858 242 P CB -0.051 31.687 31.700 0.064 0.000 0.789 243 L N -0.650 120.597 121.223 0.040 0.000 1.990 243 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 243 L C 2.414 179.309 176.870 0.041 0.000 1.072 243 L CA 1.997 56.859 54.840 0.035 0.000 0.755 243 L CB -0.698 41.376 42.059 0.025 0.000 0.889 243 L HN 0.058 nan 8.230 nan 0.000 0.432 244 Q N -0.880 118.944 119.800 0.040 0.000 2.124 244 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 244 Q C 2.167 178.206 176.000 0.065 0.000 0.977 244 Q CA 1.203 57.031 55.803 0.042 0.000 0.850 244 Q CB -0.093 28.664 28.738 0.031 0.000 0.901 244 Q HN 0.484 nan 8.270 nan 0.000 0.429 245 L N 0.476 121.747 121.223 0.081 0.000 2.072 245 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 245 L C 1.913 178.862 176.870 0.131 0.000 1.079 245 L CA 1.736 56.651 54.840 0.125 0.000 0.752 245 L CB -0.865 41.259 42.059 0.108 0.000 0.906 245 L HN 0.270 nan 8.230 nan 0.000 0.436 246 T N 0.068 114.678 114.554 0.093 0.000 2.665 246 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 246 T C 1.674 176.428 174.700 0.090 0.000 1.035 246 T CA 1.586 63.736 62.100 0.083 0.000 1.151 246 T CB -0.672 68.234 68.868 0.062 0.000 0.862 246 T HN 0.607 nan 8.240 nan 0.000 0.438 247 G N 0.863 109.709 108.800 0.077 0.000 2.422 247 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 247 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 247 G C 1.502 176.454 174.900 0.086 0.000 1.146 247 G CA 0.550 45.691 45.100 0.068 0.000 0.769 247 G HN 0.382 nan 8.290 nan 0.000 0.547 248 L N 0.290 121.577 121.223 0.107 0.000 2.093 248 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 248 L C 2.737 179.759 176.870 0.252 0.000 1.085 248 L CA 1.147 56.052 54.840 0.109 0.000 0.755 248 L CB -0.387 41.702 42.059 0.051 0.000 0.904 248 L HN 0.192 nan 8.230 nan 0.000 0.435 249 L N -0.717 120.699 121.223 0.322 0.000 2.056 249 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 249 L C 2.447 179.440 176.870 0.204 0.000 1.078 249 L CA 1.633 56.658 54.840 0.308 0.000 0.749 249 L CB -0.698 41.458 42.059 0.162 0.000 0.901 249 L HN 0.468 nan 8.230 nan 0.000 0.433 250 N N -0.179 118.607 118.700 0.143 0.000 2.084 250 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 250 N C 1.959 177.528 175.510 0.099 0.000 1.030 250 N CA 1.880 54.994 53.050 0.107 0.000 0.849 250 N CB 0.132 38.666 38.487 0.079 0.000 1.012 250 N HN 0.360 nan 8.380 nan 0.000 0.423 251 S N 0.072 115.826 115.700 0.090 0.000 2.436 251 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 251 S C 1.871 176.512 174.600 0.068 0.000 1.014 251 S CA 0.181 58.420 58.200 0.064 0.000 0.950 251 S CB -0.144 63.082 63.200 0.042 0.000 0.784 251 S HN 0.286 nan 8.310 nan 0.000 0.504 252 R N 1.426 121.995 120.500 0.116 0.000 2.236 252 R HA 0.334 4.674 4.340 -0.000 0.000 0.208 252 R C 1.025 177.431 176.300 0.176 0.000 1.036 252 R CA 0.480 56.676 56.100 0.161 0.000 1.001 252 R CB -0.345 30.107 30.300 0.254 0.000 0.896 252 R HN 0.515 nan 8.270 nan 0.000 0.464 253 A N 1.080 124.001 122.820 0.168 0.000 2.466 253 A HA 0.150 4.470 4.320 -0.000 0.000 0.238 253 A C 0.062 177.681 177.584 0.057 0.000 1.074 253 A CA -0.059 52.080 52.037 0.169 0.000 0.774 253 A CB 0.426 19.520 19.000 0.156 0.000 1.015 253 A HN 0.149 nan 8.150 nan 0.000 0.498 254 S N 1.300 117.037 115.700 0.062 0.000 2.531 254 S HA 0.205 4.675 4.470 -0.000 0.000 0.279 254 S C -0.015 174.607 174.600 0.036 0.000 1.305 254 S CA -0.135 58.060 58.200 -0.008 0.000 1.058 254 S CB 0.297 63.514 63.200 0.029 0.000 0.899 254 S HN 0.661 nan 8.310 nan 0.000 0.493 255 E N 1.947 122.154 120.200 0.010 0.000 2.191 255 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 255 E C -0.095 176.519 176.600 0.023 0.000 0.972 255 E CA -0.561 55.857 56.400 0.030 0.000 0.804 255 E CB 0.641 30.352 29.700 0.018 0.000 1.110 255 E HN 0.725 nan 8.360 nan 0.000 0.394 256 N N 1.739 120.459 118.700 0.034 0.000 2.776 256 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 256 N C 0.339 175.848 175.510 -0.002 0.000 1.111 256 N CA 0.031 53.090 53.050 0.015 0.000 0.711 256 N CB -0.214 38.279 38.487 0.009 0.000 1.065 256 N HN 0.327 nan 8.380 nan 0.000 0.556 257 K N -0.233 120.167 120.400 -0.000 0.000 2.323 257 K HA 0.186 4.506 4.320 -0.000 0.000 0.197 257 K C 0.556 177.121 176.600 -0.058 0.000 1.043 257 K CA 0.582 56.860 56.287 -0.014 0.000 0.997 257 K CB 0.605 33.113 32.500 0.013 0.000 0.807 257 K HN 0.089 nan 8.250 nan 0.000 0.497 258 V N 3.000 122.851 119.914 -0.104 0.000 2.439 258 V HA 0.165 4.285 4.120 -0.000 0.000 0.282 258 V C 0.454 176.426 176.094 -0.203 0.000 1.039 258 V CA -0.760 61.404 62.300 -0.225 0.000 0.913 258 V CB 1.409 32.937 31.823 -0.492 0.000 0.983 258 V HN 0.225 nan 8.190 nan 0.000 0.460 259 S N 2.246 117.829 115.700 -0.195 0.000 2.654 259 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 259 S C 0.134 174.624 174.600 -0.183 0.000 1.180 259 S CA -0.224 57.882 58.200 -0.155 0.000 1.021 259 S CB 1.138 64.265 63.200 -0.120 0.000 1.018 259 S HN 0.930 nan 8.310 nan 0.000 0.532 260 D N 0.102 120.417 120.400 -0.140 0.000 2.699 260 D HA -0.161 4.479 4.640 -0.000 0.000 0.239 260 D C 1.006 177.222 176.300 -0.139 0.000 1.136 260 D CA 1.315 55.231 54.000 -0.139 0.000 0.668 260 D CB -1.432 39.287 40.800 -0.135 0.000 1.060 260 D HN 0.840 nan 8.370 nan 0.000 0.429 261 T N -2.855 111.635 114.554 -0.108 0.000 3.035 261 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 261 T C 1.379 176.114 174.700 0.059 0.000 1.109 261 T CA 0.986 63.095 62.100 0.016 0.000 1.119 261 T CB -0.130 68.793 68.868 0.091 0.000 0.900 261 T HN 0.494 nan 8.240 nan 0.000 0.503 262 R N 0.522 120.948 120.500 -0.125 0.000 3.641 262 R HA -0.185 4.155 4.340 -0.000 0.000 0.286 262 R C 1.263 177.480 176.300 -0.138 0.000 1.153 262 R CA 0.305 56.212 56.100 -0.320 0.000 0.775 262 R CB -2.295 27.504 30.300 -0.835 0.000 1.215 262 R HN 0.898 nan 8.270 nan 0.000 0.474 263 G N -1.587 107.210 108.800 -0.005 0.000 2.217 263 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 263 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 263 G C 0.346 175.330 174.900 0.141 0.000 0.990 263 G CA 0.317 45.455 45.100 0.063 0.000 0.627 263 G HN 0.357 nan 8.290 nan 0.000 0.522 264 T N 1.926 116.611 114.554 0.217 0.000 2.934 264 T HA 0.363 4.713 4.350 -0.000 0.000 0.306 264 T C 0.916 175.745 174.700 0.215 0.000 1.042 264 T CA 1.033 63.270 62.100 0.229 0.000 1.145 264 T CB 1.041 70.090 68.868 0.303 0.000 0.982 264 T HN 0.576 nan 8.240 nan 0.000 0.544 265 T N 3.201 117.836 114.554 0.135 0.000 2.819 265 T HA -0.114 4.236 4.350 -0.000 0.000 0.282 265 T C 0.692 175.523 174.700 0.218 0.000 1.013 265 T CA 0.274 62.452 62.100 0.129 0.000 1.159 265 T CB -0.468 68.445 68.868 0.076 0.000 1.007 265 T HN 0.624 nan 8.240 nan 0.000 0.514 266 N N 4.516 123.332 118.700 0.192 0.000 3.124 266 N HA 0.115 4.855 4.740 -0.000 0.000 0.284 266 N C -0.701 174.922 175.510 0.187 0.000 1.209 266 N CA -0.400 52.779 53.050 0.214 0.000 1.149 266 N CB -0.067 38.486 38.487 0.111 0.000 1.434 266 N HN 0.351 nan 8.380 nan 0.000 0.529 267 K N 2.234 122.788 120.400 0.256 0.000 2.426 267 K HA 0.333 4.653 4.320 -0.000 0.000 0.254 267 K C -1.274 175.486 176.600 0.267 0.000 0.936 267 K CA -0.862 55.544 56.287 0.198 0.000 0.801 267 K CB 2.400 34.985 32.500 0.142 0.000 1.139 267 K HN 0.216 nan 8.250 nan 0.000 0.424 268 L N 3.776 125.126 121.223 0.212 0.000 2.341 268 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 268 L C -0.822 176.174 176.870 0.209 0.000 1.005 268 L CA -0.964 54.009 54.840 0.223 0.000 0.818 268 L CB 1.353 43.514 42.059 0.170 0.000 1.259 268 L HN 0.552 nan 8.230 nan 0.000 0.418 269 L N 5.294 126.633 121.223 0.193 0.000 2.578 269 L HA 0.125 4.465 4.340 -0.000 0.000 0.279 269 L C -1.390 175.637 176.870 0.261 0.000 1.227 269 L CA 1.042 55.993 54.840 0.185 0.000 0.900 269 L CB -0.094 42.033 42.059 0.113 0.000 1.144 269 L HN 0.694 nan 8.230 nan 0.000 0.496 270 Y N 2.959 123.343 120.300 0.139 0.000 2.421 270 Y HA 0.370 4.920 4.550 -0.000 0.000 0.339 270 Y C 0.709 176.744 175.900 0.225 0.000 0.996 270 Y CA 0.012 58.212 58.100 0.166 0.000 1.046 270 Y CB 1.993 40.544 38.460 0.152 0.000 1.226 270 Y HN 0.737 nan 8.280 nan 0.000 0.445 271 S N 4.310 119.859 115.700 -0.251 0.000 2.517 271 S HA 0.329 4.799 4.470 -0.000 0.000 0.214 271 S C -0.069 174.551 174.600 0.034 0.000 0.991 271 S CA -0.090 58.107 58.200 -0.005 0.000 0.906 271 S CB -0.071 63.182 63.200 0.089 0.000 0.789 271 S HN 0.473 nan 8.310 nan 0.000 0.513 272 L N 1.392 122.435 121.223 -0.299 0.000 2.332 272 L HA 0.800 5.140 4.340 -0.000 0.000 0.269 272 L C 0.578 177.548 176.870 0.166 0.000 1.016 272 L CA -1.079 53.734 54.840 -0.045 0.000 0.809 272 L CB 1.208 43.190 42.059 -0.128 0.000 1.280 272 L HN 0.166 nan 8.230 nan 0.000 0.447 273 A N 1.147 124.052 122.820 0.142 0.000 2.296 273 A HA 0.535 4.855 4.320 -0.000 0.000 0.264 273 A C -0.204 177.466 177.584 0.143 0.000 1.097 273 A CA 0.317 52.411 52.037 0.095 0.000 0.811 273 A CB 0.375 19.420 19.000 0.075 0.000 1.072 273 A HN 0.992 nan 8.150 nan 0.000 0.495 274 D N 0.000 120.451 120.400 0.085 0.000 6.856 274 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 274 D CA 0.000 54.039 54.000 0.066 0.000 0.868 274 D CB 0.000 40.842 40.800 0.070 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683