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 2pj3_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.689 174.700 -0.019 0.000 1.109 5 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 5 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 6 G N 1.047 109.846 108.800 -0.002 0.000 2.554 6 G HA2 0.373 4.333 3.960 0.000 0.000 0.238 6 G HA3 0.373 4.333 3.960 0.000 0.000 0.238 6 G C -0.252 174.656 174.900 0.013 0.000 1.259 6 G CA -0.086 45.023 45.100 0.015 0.000 0.843 6 G HN 0.834 nan 8.290 nan 0.000 0.582 7 H N 0.135 119.165 119.070 -0.067 0.000 2.525 7 H HA 0.488 5.044 4.556 0.000 0.000 0.339 7 H C -0.673 174.568 175.328 -0.145 0.000 1.109 7 H CA 0.118 56.083 56.048 -0.138 0.000 1.352 7 H CB 1.453 31.125 29.762 -0.150 0.000 1.461 7 H HN 0.411 nan 8.280 nan 0.000 0.533 8 S N 3.581 118.816 115.700 -0.776 0.000 2.541 8 S HA 0.229 4.699 4.470 0.000 0.000 0.280 8 S C -0.263 173.904 174.600 -0.722 0.000 1.112 8 S CA -0.646 57.250 58.200 -0.506 0.000 0.925 8 S CB 0.767 63.850 63.200 -0.194 0.000 1.067 8 S HN 0.620 nan 8.310 nan 0.000 0.479 9 Y N 1.625 121.770 120.300 -0.259 0.000 2.544 9 Y HA 0.260 4.810 4.550 0.000 0.000 0.286 9 Y C 1.672 177.631 175.900 0.098 0.000 1.141 9 Y CA 0.372 58.430 58.100 -0.070 0.000 1.299 9 Y CB 0.349 38.806 38.460 -0.005 0.000 1.030 9 Y HN 0.663 nan 8.280 nan 0.000 0.543 10 E N 0.069 120.355 120.200 0.144 0.000 2.569 10 E HA 0.154 4.504 4.350 0.000 0.000 0.205 10 E C -0.236 176.306 176.600 -0.097 0.000 1.006 10 E CA 0.044 56.487 56.400 0.072 0.000 0.985 10 E CB 0.417 30.188 29.700 0.117 0.000 1.060 10 E HN 0.263 nan 8.360 nan 0.000 0.460 11 K N 0.425 120.732 120.400 -0.154 0.000 2.435 11 K HA 0.358 4.678 4.320 0.000 0.000 0.251 11 K C -1.164 175.332 176.600 -0.174 0.000 0.954 11 K CA -0.934 55.242 56.287 -0.184 0.000 0.820 11 K CB 1.634 34.090 32.500 -0.073 0.000 1.292 11 K HN -0.098 nan 8.250 nan 0.000 0.436 12 Y N 1.268 121.665 120.300 0.161 0.000 2.402 12 Y HA 0.119 4.669 4.550 0.000 0.000 0.333 12 Y C 0.528 176.590 175.900 0.271 0.000 1.076 12 Y CA -0.271 57.960 58.100 0.219 0.000 1.299 12 Y CB 0.302 38.955 38.460 0.322 0.000 1.197 12 Y HN 0.291 nan 8.280 nan 0.000 0.517 13 N N 3.116 121.974 118.700 0.263 0.000 2.405 13 N HA 0.148 4.888 4.740 0.000 0.000 0.299 13 N C -0.565 174.792 175.510 -0.255 0.000 1.075 13 N CA -0.742 52.309 53.050 0.003 0.000 0.884 13 N CB 1.358 39.785 38.487 -0.099 0.000 1.194 13 N HN 0.663 nan 8.380 nan 0.000 0.491 14 N N 0.297 118.446 118.700 -0.918 0.000 2.347 14 N HA -0.030 4.710 4.740 0.000 0.000 0.253 14 N C 1.069 176.349 175.510 -0.383 0.000 1.274 14 N CA -0.549 51.666 53.050 -1.391 0.000 0.941 14 N CB 0.962 38.483 38.487 -1.610 0.000 1.200 14 N HN 0.677 nan 8.380 nan 0.000 0.514 15 W N 0.407 121.501 121.300 -0.344 0.000 2.358 15 W HA -0.202 4.458 4.660 0.000 0.000 0.303 15 W C 1.404 177.902 176.519 -0.035 0.000 1.208 15 W CA 1.774 59.101 57.345 -0.030 0.000 1.274 15 W CB 0.043 29.541 29.460 0.062 0.000 1.138 15 W HN 0.824 nan 8.180 nan 0.000 0.515 16 E N -0.270 119.793 120.200 -0.228 0.000 2.097 16 E HA -0.242 4.108 4.350 0.000 0.000 0.196 16 E C 1.972 178.387 176.600 -0.308 0.000 1.000 16 E CA 2.492 58.721 56.400 -0.285 0.000 0.804 16 E CB -0.304 29.313 29.700 -0.139 0.000 0.740 16 E HN 0.078 nan 8.360 nan 0.000 0.454 17 T N 0.993 115.398 114.554 -0.248 0.000 2.777 17 T HA -0.077 4.273 4.350 0.000 0.000 0.266 17 T C 1.905 176.525 174.700 -0.134 0.000 1.040 17 T CA 1.220 63.225 62.100 -0.158 0.000 1.141 17 T CB -0.145 68.647 68.868 -0.128 0.000 0.868 17 T HN 0.191 nan 8.240 nan 0.000 0.444 18 I N 1.044 121.498 120.570 -0.193 0.000 2.226 18 I HA -0.176 3.994 4.170 0.000 0.000 0.245 18 I C 2.754 178.705 176.117 -0.276 0.000 1.100 18 I CA 1.437 62.652 61.300 -0.141 0.000 1.374 18 I CB -0.416 37.548 38.000 -0.060 0.000 1.057 18 I HN 0.365 nan 8.210 nan 0.000 0.413 19 E N 1.545 121.291 120.200 -0.756 0.000 2.058 19 E HA -0.271 4.080 4.350 0.000 0.000 0.194 19 E C 2.260 178.608 176.600 -0.420 0.000 0.997 19 E CA 1.581 57.544 56.400 -0.729 0.000 0.801 19 E CB -0.069 29.126 29.700 -0.841 0.000 0.746 19 E HN 0.471 nan 8.360 nan 0.000 0.450 20 A N 0.468 123.110 122.820 -0.297 0.000 1.972 20 A HA -0.186 4.134 4.320 0.000 0.000 0.219 20 A C 1.874 179.349 177.584 -0.183 0.000 1.169 20 A CA 1.372 53.286 52.037 -0.205 0.000 0.635 20 A CB -1.157 17.761 19.000 -0.137 0.000 0.810 20 A HN 0.724 nan 8.150 nan 0.000 0.446 21 W N 1.789 122.877 121.300 -0.353 0.000 2.381 21 W HA -0.218 4.443 4.660 0.000 0.000 0.301 21 W C 2.457 178.762 176.519 -0.356 0.000 1.205 21 W CA 2.867 59.961 57.345 -0.418 0.000 1.285 21 W CB -0.497 28.573 29.460 -0.649 0.000 1.133 21 W HN 0.402 nan 8.180 nan 0.000 0.521 22 T N -1.000 113.316 114.554 -0.398 0.000 2.788 22 T HA -0.256 4.094 4.350 0.000 0.000 0.268 22 T C 1.744 176.083 174.700 -0.602 0.000 1.044 22 T CA 1.724 63.439 62.100 -0.642 0.000 1.139 22 T CB -0.462 68.119 68.868 -0.478 0.000 0.867 22 T HN 0.069 nan 8.240 nan 0.000 0.454 23 K N 1.186 121.294 120.400 -0.487 0.000 2.062 23 K HA -0.003 4.317 4.320 0.000 0.000 0.205 23 K C 2.531 178.931 176.600 -0.334 0.000 1.051 23 K CA 1.554 57.621 56.287 -0.366 0.000 0.941 23 K CB -0.634 31.698 32.500 -0.282 0.000 0.719 23 K HN 0.413 nan 8.250 nan 0.000 0.440 24 Q N 0.041 119.627 119.800 -0.357 0.000 2.046 24 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 24 Q C 1.993 177.781 176.000 -0.353 0.000 0.975 24 Q CA 1.697 57.323 55.803 -0.295 0.000 0.836 24 Q CB -0.593 28.002 28.738 -0.237 0.000 0.896 24 Q HN 0.161 nan 8.270 nan 0.000 0.428 25 V N -0.062 119.499 119.914 -0.587 0.000 2.515 25 V HA -0.220 3.901 4.120 0.000 0.000 0.250 25 V C 1.719 177.581 176.094 -0.386 0.000 1.058 25 V CA 2.377 64.346 62.300 -0.552 0.000 1.064 25 V CB -0.502 30.741 31.823 -0.967 0.000 0.675 25 V HN 0.559 nan 8.190 nan 0.000 0.461 26 T N -0.484 113.834 114.554 -0.392 0.000 2.770 26 T HA -0.125 4.225 4.350 0.000 0.000 0.263 26 T C 2.040 176.628 174.700 -0.186 0.000 1.039 26 T CA 1.770 63.715 62.100 -0.260 0.000 1.142 26 T CB -0.241 68.480 68.868 -0.244 0.000 0.868 26 T HN 0.538 nan 8.240 nan 0.000 0.435 27 S N 1.294 116.882 115.700 -0.187 0.000 2.399 27 S HA -0.083 4.387 4.470 0.000 0.000 0.231 27 S C 1.963 176.496 174.600 -0.112 0.000 1.022 27 S CA 0.946 59.066 58.200 -0.132 0.000 0.983 27 S CB -0.231 62.892 63.200 -0.127 0.000 0.803 27 S HN 0.586 nan 8.310 nan 0.000 0.480 28 E N 0.892 121.015 120.200 -0.129 0.000 2.371 28 E HA 0.089 4.439 4.350 0.000 0.000 0.194 28 E C 0.033 176.581 176.600 -0.086 0.000 1.012 28 E CA 0.347 56.689 56.400 -0.098 0.000 0.860 28 E CB 0.148 29.788 29.700 -0.099 0.000 0.811 28 E HN 0.358 nan 8.360 nan 0.000 0.502 29 N N 0.700 119.337 118.700 -0.105 0.000 2.646 29 N HA 0.082 4.822 4.740 0.000 0.000 0.303 29 N C -2.286 173.169 175.510 -0.092 0.000 1.921 29 N CA -0.657 52.339 53.050 -0.091 0.000 0.872 29 N CB 1.236 39.662 38.487 -0.101 0.000 1.327 29 N HN 0.071 nan 8.380 nan 0.000 0.492 30 P HA -0.080 nan 4.420 nan 0.000 0.226 30 P C 0.575 177.837 177.300 -0.064 0.000 1.153 30 P CA 1.107 64.165 63.100 -0.070 0.000 0.777 30 P CB 0.229 31.895 31.700 -0.056 0.000 0.794 31 D N -0.896 119.464 120.400 -0.066 0.000 2.355 31 D HA -0.020 4.620 4.640 0.000 0.000 0.218 31 D C 1.565 177.794 176.300 -0.119 0.000 1.004 31 D CA 0.392 54.349 54.000 -0.072 0.000 0.880 31 D CB -0.541 40.228 40.800 -0.052 0.000 0.911 31 D HN 0.265 nan 8.370 nan 0.000 0.528 32 L N -0.871 120.276 121.223 -0.127 0.000 3.076 32 L HA 0.350 4.691 4.340 0.000 0.000 0.271 32 L C 0.157 176.960 176.870 -0.111 0.000 1.152 32 L CA 0.019 54.758 54.840 -0.169 0.000 0.996 32 L CB 1.140 43.073 42.059 -0.209 0.000 1.453 32 L HN -0.160 nan 8.230 nan 0.000 0.571 33 I N -0.657 119.857 120.570 -0.093 0.000 2.499 33 I HA 0.289 4.459 4.170 0.000 0.000 0.288 33 I C -0.516 175.564 176.117 -0.062 0.000 1.048 33 I CA -0.300 60.954 61.300 -0.078 0.000 1.062 33 I CB 2.288 40.219 38.000 -0.116 0.000 1.238 33 I HN -0.181 nan 8.210 nan 0.000 0.426 34 S N 5.983 121.668 115.700 -0.026 0.000 2.473 34 S HA 0.536 5.006 4.470 0.000 0.000 0.307 34 S C -0.697 173.916 174.600 0.021 0.000 1.094 34 S CA -0.663 57.537 58.200 0.000 0.000 1.070 34 S CB 1.369 64.591 63.200 0.037 0.000 1.019 34 S HN 0.647 nan 8.310 nan 0.000 0.480 35 R N 2.660 123.164 120.500 0.007 0.000 2.338 35 R HA 0.595 4.935 4.340 0.000 0.000 0.317 35 R C -0.426 175.931 176.300 0.096 0.000 0.968 35 R CA -0.287 55.831 56.100 0.029 0.000 0.849 35 R CB 1.028 31.291 30.300 -0.062 0.000 1.128 35 R HN 0.796 nan 8.270 nan 0.000 0.448 36 T N 0.190 114.835 114.554 0.153 0.000 2.888 36 T HA 0.776 5.126 4.350 0.000 0.000 0.288 36 T C -0.692 174.139 174.700 0.218 0.000 1.063 36 T CA -0.957 61.246 62.100 0.172 0.000 1.010 36 T CB 1.879 70.845 68.868 0.163 0.000 1.214 36 T HN 0.563 nan 8.240 nan 0.000 0.533 37 A N 0.937 123.854 122.820 0.162 0.000 2.318 37 A HA 0.701 5.021 4.320 0.000 0.000 0.324 37 A C 0.847 178.464 177.584 0.055 0.000 1.170 37 A CA -1.162 50.918 52.037 0.073 0.000 0.810 37 A CB 0.170 19.167 19.000 -0.005 0.000 1.198 37 A HN 1.122 nan 8.150 nan 0.000 0.484 38 I N -0.165 120.421 120.570 0.027 0.000 3.928 38 I HA 0.589 4.759 4.170 0.000 0.000 0.335 38 I C 0.580 176.719 176.117 0.037 0.000 1.325 38 I CA 0.277 61.613 61.300 0.061 0.000 1.107 38 I CB -0.035 37.994 38.000 0.048 0.000 1.014 38 I HN 0.761 nan 8.210 nan 0.000 0.400 39 G N 1.132 109.928 108.800 -0.007 0.000 2.343 39 G HA2 0.324 4.284 3.960 0.000 0.000 0.289 39 G HA3 0.324 4.284 3.960 0.000 0.000 0.289 39 G C -0.949 173.916 174.900 -0.059 0.000 1.295 39 G CA -0.118 44.968 45.100 -0.023 0.000 0.869 39 G HN 0.273 nan 8.290 nan 0.000 0.522 40 T N -1.854 112.666 114.554 -0.056 0.000 2.908 40 T HA 0.767 5.118 4.350 0.000 0.000 0.290 40 T C 0.672 175.334 174.700 -0.062 0.000 1.034 40 T CA 0.376 62.434 62.100 -0.069 0.000 1.010 40 T CB 1.504 70.337 68.868 -0.058 0.000 1.068 40 T HN 1.646 nan 8.240 nan 0.000 0.481 41 T N -0.155 114.357 114.554 -0.069 0.000 2.754 41 T HA 0.307 4.657 4.350 0.000 0.000 0.286 41 T C 0.929 175.642 174.700 0.021 0.000 0.997 41 T CA -0.702 61.379 62.100 -0.033 0.000 0.982 41 T CB 0.141 68.972 68.868 -0.063 0.000 1.027 41 T HN 0.511 nan 8.240 nan 0.000 0.529 42 F N 0.487 120.399 119.950 -0.064 0.000 2.161 42 F HA 0.058 4.586 4.527 0.000 0.000 0.300 42 F C 1.720 177.497 175.800 -0.038 0.000 1.089 42 F CA 1.413 59.386 58.000 -0.045 0.000 1.282 42 F CB -0.355 38.625 39.000 -0.033 0.000 1.010 42 F HN 0.416 nan 8.300 nan 0.000 0.485 43 L N -0.497 120.736 121.223 0.017 0.000 2.611 43 L HA 0.291 4.631 4.340 0.000 0.000 0.229 43 L C 1.484 178.312 176.870 -0.071 0.000 1.137 43 L CA 0.522 55.328 54.840 -0.056 0.000 0.901 43 L CB -0.673 41.416 42.059 0.050 0.000 1.098 43 L HN 0.378 nan 8.230 nan 0.000 0.456 44 G N -0.008 108.744 108.800 -0.079 0.000 2.132 44 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 44 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 44 G C 0.059 174.944 174.900 -0.025 0.000 0.989 44 G CA -0.344 44.719 45.100 -0.061 0.000 0.676 44 G HN 0.367 nan 8.290 nan 0.000 0.522 45 N N 0.353 119.033 118.700 -0.034 0.000 2.483 45 N HA 0.233 4.973 4.740 0.000 0.000 0.269 45 N C 0.102 175.572 175.510 -0.067 0.000 1.209 45 N CA -0.163 52.883 53.050 -0.006 0.000 0.969 45 N CB 0.401 38.825 38.487 -0.106 0.000 1.173 45 N HN 0.465 nan 8.380 nan 0.000 0.475 46 N N 0.596 119.263 118.700 -0.054 0.000 2.444 46 N HA 0.251 4.992 4.740 0.000 0.000 0.271 46 N C -0.295 174.935 175.510 -0.467 0.000 1.069 46 N CA -0.257 52.604 53.050 -0.315 0.000 0.965 46 N CB 1.142 39.311 38.487 -0.531 0.000 1.092 46 N HN 0.363 nan 8.380 nan 0.000 0.476 47 I N 3.886 124.265 120.570 -0.318 0.000 2.260 47 I HA 0.091 4.261 4.170 0.000 0.000 0.297 47 I C -0.423 175.615 176.117 -0.131 0.000 1.143 47 I CA -0.357 60.832 61.300 -0.184 0.000 1.271 47 I CB -0.518 37.424 38.000 -0.097 0.000 1.461 47 I HN 0.383 nan 8.210 nan 0.000 0.530 48 Y N 5.790 126.210 120.300 0.201 0.000 2.336 48 Y HA 0.397 4.948 4.550 0.000 0.000 0.331 48 Y C 0.025 175.985 175.900 0.099 0.000 1.211 48 Y CA -0.496 57.696 58.100 0.154 0.000 1.346 48 Y CB 0.703 39.276 38.460 0.188 0.000 1.271 48 Y HN 0.387 nan 8.280 nan 0.000 0.538 49 L N 3.819 125.176 121.223 0.223 0.000 2.410 49 L HA 0.570 4.910 4.340 0.000 0.000 0.270 49 L C -1.615 175.331 176.870 0.127 0.000 0.983 49 L CA -0.625 54.275 54.840 0.099 0.000 0.822 49 L CB 1.401 43.421 42.059 -0.065 0.000 1.285 49 L HN 0.525 nan 8.230 nan 0.000 0.409 50 L N 4.760 126.049 121.223 0.111 0.000 2.287 50 L HA 0.506 4.846 4.340 0.000 0.000 0.287 50 L C -0.158 176.783 176.870 0.117 0.000 1.022 50 L CA -0.577 54.315 54.840 0.086 0.000 0.814 50 L CB 1.405 43.493 42.059 0.049 0.000 1.217 50 L HN 0.580 nan 8.230 nan 0.000 0.420 51 K N 3.617 124.081 120.400 0.106 0.000 2.268 51 K HA 0.443 4.763 4.320 0.000 0.000 0.276 51 K C -1.155 175.440 176.600 -0.009 0.000 1.080 51 K CA -0.458 55.843 56.287 0.023 0.000 0.910 51 K CB 0.979 33.512 32.500 0.054 0.000 1.163 51 K HN 0.359 nan 8.250 nan 0.000 0.465 52 V N 3.552 123.486 119.914 0.034 0.000 2.370 52 V HA 0.755 4.876 4.120 0.000 0.000 0.283 52 V C 0.394 176.537 176.094 0.082 0.000 1.023 52 V CA -0.229 62.121 62.300 0.084 0.000 0.857 52 V CB 0.968 32.915 31.823 0.206 0.000 0.985 52 V HN 1.018 nan 8.190 nan 0.000 0.443 53 G N 3.869 112.656 108.800 -0.022 0.000 2.347 53 G HA2 0.252 4.212 3.960 0.000 0.000 0.303 53 G HA3 0.252 4.212 3.960 0.000 0.000 0.303 53 G C -1.550 173.257 174.900 -0.155 0.000 1.481 53 G CA -0.939 44.120 45.100 -0.068 0.000 0.914 53 G HN 0.369 nan 8.290 nan 0.000 0.638 54 K N 2.009 122.295 120.400 -0.190 0.000 2.310 54 K HA 0.375 4.695 4.320 0.000 0.000 0.290 54 K C -1.948 174.602 176.600 -0.083 0.000 1.077 54 K CA -1.845 54.334 56.287 -0.179 0.000 0.922 54 K CB 0.907 33.313 32.500 -0.157 0.000 1.057 54 K HN 0.336 nan 8.250 nan 0.000 0.479 55 P HA 0.119 nan 4.420 nan 0.000 0.265 55 P C -0.082 177.208 177.300 -0.017 0.000 1.193 55 P CA -0.034 63.045 63.100 -0.034 0.000 0.765 55 P CB 0.825 32.511 31.700 -0.024 0.000 0.823 56 G N 2.632 111.428 108.800 -0.006 0.000 2.559 56 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 56 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 56 G C -3.227 171.679 174.900 0.010 0.000 1.424 56 G CA -0.940 44.161 45.100 0.002 0.000 0.786 56 G HN 0.377 nan 8.290 nan 0.000 0.485 57 P HA 0.170 nan 4.420 nan 0.000 0.275 57 P C 0.212 177.523 177.300 0.018 0.000 1.227 57 P CA -0.177 62.933 63.100 0.016 0.000 0.781 57 P CB 0.580 32.288 31.700 0.013 0.000 0.906 58 N N 0.857 119.571 118.700 0.024 0.000 2.698 58 N HA -0.222 4.518 4.740 0.000 0.000 0.258 58 N C -0.845 174.680 175.510 0.024 0.000 0.978 58 N CA 0.609 53.675 53.050 0.026 0.000 0.777 58 N CB -1.448 37.051 38.487 0.020 0.000 0.907 58 N HN 0.535 nan 8.380 nan 0.000 0.543 59 K N 0.469 120.885 120.400 0.025 0.000 2.205 59 K HA 0.370 4.691 4.320 0.000 0.000 0.279 59 K C -1.995 174.622 176.600 0.027 0.000 1.027 59 K CA -1.450 54.846 56.287 0.014 0.000 0.932 59 K CB 0.740 33.236 32.500 -0.006 0.000 1.032 59 K HN 0.127 nan 8.250 nan 0.000 0.466 60 P HA 0.107 nan 4.420 nan 0.000 0.273 60 P C -1.334 175.978 177.300 0.020 0.000 1.250 60 P CA -0.418 62.703 63.100 0.036 0.000 0.793 60 P CB 0.765 32.480 31.700 0.024 0.000 1.011 61 A N 0.875 123.741 122.820 0.077 0.000 2.539 61 A HA 0.737 5.057 4.320 0.000 0.000 0.296 61 A C -1.117 176.555 177.584 0.147 0.000 1.073 61 A CA -0.652 51.439 52.037 0.090 0.000 0.700 61 A CB 0.992 20.176 19.000 0.305 0.000 1.296 61 A HN 0.414 nan 8.150 nan 0.000 0.405 62 I N 1.035 121.664 120.570 0.098 0.000 2.474 62 I HA 0.412 4.582 4.170 0.000 0.000 0.294 62 I C -1.111 175.257 176.117 0.417 0.000 1.005 62 I CA -0.398 61.044 61.300 0.237 0.000 1.113 62 I CB 1.815 39.902 38.000 0.145 0.000 1.289 62 I HN 0.691 nan 8.210 nan 0.000 0.436 63 F N 7.504 127.664 119.950 0.349 0.000 2.436 63 F HA 0.644 5.171 4.527 0.000 0.000 0.340 63 F C -0.417 175.493 175.800 0.183 0.000 1.113 63 F CA -0.542 57.689 58.000 0.385 0.000 1.022 63 F CB 1.389 40.684 39.000 0.491 0.000 1.128 63 F HN 0.371 nan 8.300 nan 0.000 0.466 64 M N 6.584 126.016 119.600 -0.280 0.000 2.326 64 M HA 0.344 4.825 4.480 0.000 0.000 0.292 64 M C -2.142 173.982 176.300 -0.293 0.000 1.081 64 M CA -0.460 54.703 55.300 -0.228 0.000 0.919 64 M CB 1.678 34.125 32.600 -0.255 0.000 1.634 64 M HN 0.720 nan 8.290 nan 0.000 0.451 65 D N 3.121 123.484 120.400 -0.062 0.000 2.419 65 D HA 0.725 5.366 4.640 0.000 0.000 0.234 65 D C -1.329 175.008 176.300 0.062 0.000 1.014 65 D CA -0.478 53.568 54.000 0.077 0.000 0.919 65 D CB 1.908 42.959 40.800 0.419 0.000 1.366 65 D HN 0.632 nan 8.370 nan 0.000 0.490 66 c N -0.530 118.104 118.600 0.057 0.000 2.913 66 c HA 0.902 5.472 4.570 0.000 0.000 0.322 66 c C 1.119 175.125 174.090 -0.140 0.000 1.292 66 c CA 0.046 56.357 56.329 -0.031 0.000 1.649 66 c CB 0.901 43.402 42.510 -0.015 0.000 2.139 66 c HN 1.143 nan 8.230 nan 0.000 0.475 67 G N 0.340 108.899 108.800 -0.401 0.000 2.176 67 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 67 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 67 G C 0.310 175.137 174.900 -0.122 0.000 1.024 67 G CA 0.422 45.128 45.100 -0.657 0.000 0.755 67 G HN 0.640 nan 8.290 nan 0.000 0.507 68 F N 0.394 120.170 119.950 -0.289 0.000 2.095 68 F HA 0.082 4.609 4.527 0.000 0.000 0.298 68 F C 1.897 177.605 175.800 -0.153 0.000 1.104 68 F CA 1.821 59.676 58.000 -0.241 0.000 1.232 68 F CB -0.072 38.682 39.000 -0.410 0.000 0.987 68 F HN 0.457 nan 8.300 nan 0.000 0.475 69 H N -1.852 117.374 119.070 0.261 0.000 2.481 69 H HA 0.460 5.016 4.556 0.000 0.000 0.333 69 H C 0.895 176.427 175.328 0.339 0.000 1.066 69 H CA -0.262 55.940 56.048 0.256 0.000 1.209 69 H CB 1.621 31.530 29.762 0.246 0.000 1.445 69 H HN 0.063 nan 8.280 nan 0.000 0.488 70 A N 3.743 126.861 122.820 0.496 0.000 1.908 70 A HA -0.205 4.116 4.320 0.000 0.000 0.218 70 A C 2.143 180.151 177.584 0.708 0.000 1.181 70 A CA 1.611 54.035 52.037 0.644 0.000 0.627 70 A CB -0.317 19.070 19.000 0.645 0.000 0.818 70 A HN 0.869 nan 8.150 nan 0.000 0.445 71 R N 0.077 120.793 120.500 0.360 0.000 2.299 71 R HA 0.074 4.415 4.340 0.000 0.000 0.197 71 R C -0.270 176.121 176.300 0.152 0.000 0.971 71 R CA 0.742 56.896 56.100 0.090 0.000 1.030 71 R CB -0.271 29.849 30.300 -0.301 0.000 0.932 71 R HN 0.477 nan 8.270 nan 0.000 0.477 72 E N 1.100 121.567 120.200 0.446 0.000 2.110 72 E HA -0.004 4.346 4.350 0.000 0.000 0.300 72 E C -0.321 176.704 176.600 0.708 0.000 1.278 72 E CA -0.507 56.223 56.400 0.550 0.000 1.365 72 E CB 0.045 30.061 29.700 0.527 0.000 1.283 72 E HN 0.342 nan 8.360 nan 0.000 0.490 73 W N 0.503 121.931 121.300 0.213 0.000 2.392 73 W HA -0.109 4.551 4.660 0.000 0.000 0.279 73 W C 1.743 178.426 176.519 0.272 0.000 1.225 73 W CA -0.008 57.368 57.345 0.051 0.000 1.233 73 W CB -0.371 28.768 29.460 -0.534 0.000 1.122 73 W HN 0.432 nan 8.180 nan 0.000 0.561 74 I N -0.103 120.788 120.570 0.535 0.000 2.614 74 I HA -0.208 3.962 4.170 0.000 0.000 0.258 74 I C 2.588 179.006 176.117 0.501 0.000 1.189 74 I CA 1.547 63.191 61.300 0.574 0.000 1.462 74 I CB -0.818 37.446 38.000 0.440 0.000 1.092 74 I HN -0.142 nan 8.210 nan 0.000 0.442 75 S N 0.145 116.134 115.700 0.482 0.000 2.343 75 S HA -0.269 4.201 4.470 0.000 0.000 0.219 75 S C 2.114 176.904 174.600 0.317 0.000 1.033 75 S CA 1.868 60.272 58.200 0.340 0.000 1.014 75 S CB -0.483 62.826 63.200 0.182 0.000 0.915 75 S HN 0.655 nan 8.310 nan 0.000 0.435 76 H N 1.502 120.690 119.070 0.196 0.000 2.353 76 H HA 0.077 4.633 4.556 0.000 0.000 0.298 76 H C 2.434 177.854 175.328 0.154 0.000 1.103 76 H CA 1.491 57.595 56.048 0.092 0.000 1.293 76 H CB -0.958 28.735 29.762 -0.115 0.000 1.372 76 H HN 0.504 nan 8.280 nan 0.000 0.501 77 A N 0.486 123.561 122.820 0.426 0.000 1.940 77 A HA -0.184 4.136 4.320 0.000 0.000 0.219 77 A C 2.192 179.986 177.584 0.350 0.000 1.176 77 A CA 1.527 53.778 52.037 0.356 0.000 0.631 77 A CB -0.966 18.297 19.000 0.437 0.000 0.814 77 A HN 0.429 nan 8.150 nan 0.000 0.446 78 F N 0.072 120.172 119.950 0.249 0.000 2.146 78 F HA -0.170 4.358 4.527 0.000 0.000 0.298 78 F C 2.428 178.386 175.800 0.263 0.000 1.096 78 F CA 1.320 59.459 58.000 0.232 0.000 1.275 78 F CB -0.688 38.395 39.000 0.139 0.000 1.008 78 F HN 0.284 nan 8.300 nan 0.000 0.480 79 c N 0.529 119.169 118.600 0.065 0.000 2.413 79 c HA -0.210 4.361 4.570 0.000 0.000 0.276 79 c C 2.755 176.889 174.090 0.074 0.000 1.248 79 c CA 1.460 57.782 56.329 -0.012 0.000 1.742 79 c CB -1.229 41.329 42.510 0.080 0.000 2.017 79 c HN 0.566 nan 8.230 nan 0.000 0.481 80 Q N -1.162 118.660 119.800 0.038 0.000 2.050 80 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 80 Q C 2.274 178.455 176.000 0.301 0.000 0.980 80 Q CA 1.687 57.448 55.803 -0.069 0.000 0.840 80 Q CB -0.313 28.144 28.738 -0.470 0.000 0.898 80 Q HN 0.827 nan 8.270 nan 0.000 0.424 81 W N 0.629 121.978 121.300 0.082 0.000 2.335 81 W HA -0.263 4.398 4.660 0.000 0.000 0.311 81 W C 1.908 178.344 176.519 -0.140 0.000 1.213 81 W CA 1.401 58.742 57.345 -0.006 0.000 1.274 81 W CB -0.489 28.959 29.460 -0.020 0.000 1.148 81 W HN 0.185 nan 8.180 nan 0.000 0.498 82 F N 0.979 120.809 119.950 -0.201 0.000 2.126 82 F HA -0.262 4.266 4.527 0.000 0.000 0.299 82 F C 2.183 177.894 175.800 -0.148 0.000 1.096 82 F CA 2.545 60.372 58.000 -0.287 0.000 1.255 82 F CB -0.849 37.825 39.000 -0.543 0.000 0.997 82 F HN -0.311 nan 8.300 nan 0.000 0.479 83 V N 1.156 121.139 119.914 0.115 0.000 2.343 83 V HA -0.297 3.823 4.120 0.000 0.000 0.247 83 V C 2.582 178.640 176.094 -0.059 0.000 1.051 83 V CA 2.283 64.641 62.300 0.097 0.000 1.036 83 V CB -0.839 31.217 31.823 0.389 0.000 0.654 83 V HN 0.367 nan 8.190 nan 0.000 0.451 84 R N 0.380 120.843 120.500 -0.061 0.000 2.073 84 R HA -0.248 4.092 4.340 0.000 0.000 0.234 84 R C 2.338 178.438 176.300 -0.334 0.000 1.134 84 R CA 2.189 58.140 56.100 -0.249 0.000 0.952 84 R CB -0.301 29.599 30.300 -0.666 0.000 0.850 84 R HN 0.574 nan 8.270 nan 0.000 0.433 85 E N 0.327 120.275 120.200 -0.420 0.000 2.085 85 E HA -0.184 4.166 4.350 0.000 0.000 0.194 85 E C 1.690 178.125 176.600 -0.276 0.000 0.994 85 E CA 1.772 57.970 56.400 -0.336 0.000 0.801 85 E CB -0.225 29.311 29.700 -0.274 0.000 0.743 85 E HN 0.473 nan 8.360 nan 0.000 0.453 86 A N 0.308 122.887 122.820 -0.401 0.000 1.877 86 A HA -0.149 4.172 4.320 0.000 0.000 0.216 86 A C 2.490 180.020 177.584 -0.091 0.000 1.186 86 A CA 2.208 54.063 52.037 -0.304 0.000 0.620 86 A CB -1.032 17.688 19.000 -0.467 0.000 0.822 86 A HN 0.412 nan 8.150 nan 0.000 0.443 87 V N -2.554 117.300 119.914 -0.100 0.000 2.719 87 V HA 0.011 4.131 4.120 0.000 0.000 0.252 87 V C 2.117 178.226 176.094 0.025 0.000 1.065 87 V CA 1.419 63.702 62.300 -0.029 0.000 1.086 87 V CB -0.708 31.078 31.823 -0.061 0.000 0.700 87 V HN 0.425 nan 8.190 nan 0.000 0.467 88 L N 1.492 122.697 121.223 -0.030 0.000 2.209 88 L HA -0.011 4.329 4.340 0.000 0.000 0.207 88 L C 2.746 179.659 176.870 0.070 0.000 1.094 88 L CA 1.806 56.639 54.840 -0.012 0.000 0.790 88 L CB -0.660 41.334 42.059 -0.108 0.000 0.932 88 L HN 0.612 nan 8.230 nan 0.000 0.447 89 T N -4.340 110.250 114.554 0.060 0.000 3.081 89 T HA -0.077 4.274 4.350 0.000 0.000 0.250 89 T C 0.604 175.391 174.700 0.146 0.000 1.100 89 T CA -0.283 61.884 62.100 0.112 0.000 1.038 89 T CB -0.405 68.479 68.868 0.028 0.000 0.962 89 T HN 0.109 nan 8.240 nan 0.000 0.516 90 Y N 2.507 122.823 120.300 0.027 0.000 2.632 90 Y HA 0.369 4.919 4.550 0.000 0.000 0.329 90 Y C 1.415 177.228 175.900 -0.144 0.000 1.174 90 Y CA 0.779 58.857 58.100 -0.037 0.000 1.469 90 Y CB -0.202 38.239 38.460 -0.032 0.000 1.242 90 Y HN 0.405 nan 8.280 nan 0.000 0.540 91 G N 3.707 111.885 108.800 -1.037 0.000 2.213 91 G HA2 -0.343 3.617 3.960 0.000 0.000 0.236 91 G HA3 -0.343 3.617 3.960 0.000 0.000 0.236 91 G C 0.291 174.578 174.900 -1.020 0.000 0.991 91 G CA 0.558 44.993 45.100 -1.108 0.000 0.629 91 G HN 0.714 nan 8.290 nan 0.000 0.517 92 Y N -0.383 119.775 120.300 -0.236 0.000 2.723 92 Y HA 0.431 4.981 4.550 0.000 0.000 0.272 92 Y C 1.187 177.003 175.900 -0.141 0.000 1.142 92 Y CA 0.176 58.182 58.100 -0.155 0.000 1.217 92 Y CB 0.599 38.993 38.460 -0.110 0.000 1.391 92 Y HN 0.172 nan 8.280 nan 0.000 0.479 93 E N 1.797 121.995 120.200 -0.004 0.000 2.130 93 E HA 0.109 4.459 4.350 0.000 0.000 0.284 93 E C 0.844 177.348 176.600 -0.160 0.000 1.018 93 E CA 0.323 56.692 56.400 -0.052 0.000 0.817 93 E CB 1.581 31.273 29.700 -0.013 0.000 1.078 93 E HN 0.371 nan 8.360 nan 0.000 0.396 94 S N 4.973 120.540 115.700 -0.220 0.000 2.370 94 S HA -0.206 4.264 4.470 0.000 0.000 0.226 94 S C 1.481 175.827 174.600 -0.425 0.000 1.033 94 S CA 1.060 59.058 58.200 -0.337 0.000 1.011 94 S CB -0.369 62.588 63.200 -0.405 0.000 0.852 94 S HN 0.636 nan 8.310 nan 0.000 0.457 95 H N 0.392 119.278 119.070 -0.308 0.000 2.333 95 H HA 0.102 4.659 4.556 0.000 0.000 0.302 95 H C 2.195 176.893 175.328 -1.051 0.000 1.075 95 H CA 1.781 57.465 56.048 -0.606 0.000 1.348 95 H CB -0.528 28.913 29.762 -0.536 0.000 1.393 95 H HN 0.486 nan 8.280 nan 0.000 0.509 96 M N 0.912 120.194 119.600 -0.530 0.000 2.213 96 M HA -0.102 4.378 4.480 0.000 0.000 0.263 96 M C 1.966 178.261 176.300 -0.010 0.000 1.062 96 M CA 1.330 56.475 55.300 -0.258 0.000 1.105 96 M CB -0.402 32.188 32.600 -0.017 0.000 1.385 96 M HN 0.017 nan 8.290 nan 0.000 0.417 97 T N 0.074 114.562 114.554 -0.111 0.000 2.708 97 T HA -0.192 4.159 4.350 0.000 0.000 0.266 97 T C 1.674 176.404 174.700 0.049 0.000 1.037 97 T CA 1.812 63.859 62.100 -0.089 0.000 1.146 97 T CB -0.320 68.342 68.868 -0.342 0.000 0.865 97 T HN 0.608 nan 8.240 nan 0.000 0.435 98 E N 0.344 120.510 120.200 -0.056 0.000 2.085 98 E HA -0.127 4.223 4.350 0.000 0.000 0.194 98 E C 1.897 178.640 176.600 0.239 0.000 0.994 98 E CA 1.079 57.507 56.400 0.048 0.000 0.801 98 E CB -0.280 29.422 29.700 0.003 0.000 0.743 98 E HN 0.630 nan 8.360 nan 0.000 0.453 99 F N 0.694 120.733 119.950 0.148 0.000 2.043 99 F HA -0.255 4.272 4.527 0.000 0.000 0.297 99 F C 2.355 178.212 175.800 0.096 0.000 1.121 99 F CA 0.592 58.682 58.000 0.150 0.000 1.199 99 F CB -0.188 39.013 39.000 0.335 0.000 0.968 99 F HN 0.092 nan 8.300 nan 0.000 0.478 100 L N -0.363 121.096 121.223 0.393 0.000 2.291 100 L HA -0.148 4.192 4.340 0.000 0.000 0.214 100 L C 1.809 178.748 176.870 0.115 0.000 1.120 100 L CA 0.447 55.416 54.840 0.214 0.000 0.799 100 L CB -0.640 41.509 42.059 0.150 0.000 0.925 100 L HN 0.176 nan 8.230 nan 0.000 0.446 101 N N 0.490 119.306 118.700 0.193 0.000 2.216 101 N HA -0.103 4.637 4.740 0.000 0.000 0.183 101 N C 1.703 177.254 175.510 0.068 0.000 1.017 101 N CA 1.132 54.259 53.050 0.129 0.000 0.861 101 N CB 0.100 38.670 38.487 0.140 0.000 0.986 101 N HN 0.347 nan 8.380 nan 0.000 0.428 102 K N -0.247 120.199 120.400 0.076 0.000 2.242 102 K HA 0.126 4.446 4.320 0.000 0.000 0.200 102 K C 0.123 176.721 176.600 -0.004 0.000 1.050 102 K CA 0.379 56.691 56.287 0.041 0.000 0.981 102 K CB 0.324 32.862 32.500 0.063 0.000 0.795 102 K HN 0.088 nan 8.250 nan 0.000 0.477 103 L N -2.137 119.059 121.223 -0.046 0.000 2.303 103 L HA 0.575 4.915 4.340 0.000 0.000 0.256 103 L C -1.199 175.551 176.870 -0.200 0.000 1.034 103 L CA -1.072 53.685 54.840 -0.137 0.000 0.832 103 L CB 0.973 42.896 42.059 -0.226 0.000 1.403 103 L HN -0.267 nan 8.230 nan 0.000 0.419 104 D N 0.362 120.619 120.400 -0.239 0.000 2.185 104 D HA 0.460 5.100 4.640 0.000 0.000 0.247 104 D C -1.252 174.830 176.300 -0.364 0.000 1.027 104 D CA 0.264 54.098 54.000 -0.277 0.000 0.861 104 D CB 1.849 42.447 40.800 -0.337 0.000 1.202 104 D HN 0.388 nan 8.370 nan 0.000 0.453 105 F N 1.432 121.335 119.950 -0.078 0.000 2.385 105 F HA 0.239 4.766 4.527 0.000 0.000 0.360 105 F C 0.178 175.901 175.800 -0.127 0.000 1.122 105 F CA -0.836 57.154 58.000 -0.017 0.000 1.090 105 F CB 0.660 39.763 39.000 0.171 0.000 1.150 105 F HN 0.177 nan 8.300 nan 0.000 0.472 106 Y N 3.027 123.438 120.300 0.185 0.000 2.404 106 Y HA 0.426 4.977 4.550 0.000 0.000 0.344 106 Y C -0.099 175.649 175.900 -0.252 0.000 0.995 106 Y CA -0.673 57.424 58.100 -0.005 0.000 1.201 106 Y CB 0.823 39.313 38.460 0.050 0.000 1.151 106 Y HN 0.173 nan 8.280 nan 0.000 0.517 107 V N 6.336 126.235 119.914 -0.025 0.000 2.378 107 V HA 0.240 4.360 4.120 0.000 0.000 0.288 107 V C -0.400 175.646 176.094 -0.080 0.000 1.016 107 V CA -0.921 61.315 62.300 -0.107 0.000 0.840 107 V CB 1.711 33.554 31.823 0.033 0.000 0.994 107 V HN 0.626 nan 8.190 nan 0.000 0.431 108 L N 8.190 129.320 121.223 -0.155 0.000 2.272 108 L HA 0.414 4.754 4.340 0.000 0.000 0.284 108 L C -1.603 175.320 176.870 0.088 0.000 1.045 108 L CA -1.840 53.000 54.840 -0.000 0.000 0.842 108 L CB 2.216 44.293 42.059 0.030 0.000 1.224 108 L HN 0.437 nan 8.230 nan 0.000 0.430 109 P HA -0.080 nan 4.420 nan 0.000 0.216 109 P C -0.431 176.957 177.300 0.148 0.000 1.153 109 P CA 0.864 64.088 63.100 0.208 0.000 0.848 109 P CB 0.296 32.212 31.700 0.359 0.000 0.787 110 V N -0.268 119.756 119.914 0.182 0.000 2.610 110 V HA 0.125 4.245 4.120 0.000 0.000 0.298 110 V C 0.697 176.779 176.094 -0.019 0.000 1.067 110 V CA -0.447 61.880 62.300 0.045 0.000 0.894 110 V CB 1.828 33.724 31.823 0.121 0.000 1.015 110 V HN -0.147 nan 8.190 nan 0.000 0.432 111 L N 3.979 125.169 121.223 -0.056 0.000 2.071 111 L HA 0.302 4.643 4.340 0.000 0.000 0.201 111 L C 1.391 178.165 176.870 -0.160 0.000 1.076 111 L CA 1.745 56.520 54.840 -0.108 0.000 0.755 111 L CB -0.154 41.779 42.059 -0.210 0.000 0.915 111 L HN 0.721 nan 8.230 nan 0.000 0.445 112 N N 0.334 118.959 118.700 -0.126 0.000 3.124 112 N HA 0.091 4.831 4.740 0.000 0.000 0.284 112 N C 0.976 176.490 175.510 0.007 0.000 1.209 112 N CA 0.205 53.227 53.050 -0.046 0.000 1.149 112 N CB -0.356 38.157 38.487 0.043 0.000 1.434 112 N HN 0.396 nan 8.380 nan 0.000 0.529 113 I N 0.082 120.549 120.570 -0.171 0.000 2.252 113 I HA -0.230 3.940 4.170 0.000 0.000 0.245 113 I C 1.276 177.322 176.117 -0.118 0.000 1.102 113 I CA 0.877 61.968 61.300 -0.348 0.000 1.385 113 I CB 0.041 37.502 38.000 -0.898 0.000 1.064 113 I HN 0.272 nan 8.210 nan 0.000 0.414 114 D N 0.995 121.363 120.400 -0.053 0.000 2.117 114 D HA -0.138 4.502 4.640 0.000 0.000 0.197 114 D C 2.241 178.635 176.300 0.156 0.000 0.987 114 D CA 1.640 55.666 54.000 0.042 0.000 0.829 114 D CB -0.685 40.154 40.800 0.065 0.000 0.961 114 D HN 0.396 nan 8.370 nan 0.000 0.460 115 G N -0.359 108.586 108.800 0.241 0.000 2.422 115 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 115 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 115 G C 1.587 176.802 174.900 0.524 0.000 1.146 115 G CA 0.513 45.876 45.100 0.438 0.000 0.769 115 G HN 0.251 nan 8.290 nan 0.000 0.547 116 Y N 1.336 121.829 120.300 0.321 0.000 2.145 116 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 116 Y C 2.585 178.705 175.900 0.366 0.000 1.145 116 Y CA 1.118 59.429 58.100 0.352 0.000 1.148 116 Y CB -0.240 38.366 38.460 0.243 0.000 0.981 116 Y HN 0.186 nan 8.280 nan 0.000 0.507 117 I N -1.176 119.535 120.570 0.235 0.000 2.264 117 I HA -0.360 3.810 4.170 0.000 0.000 0.248 117 I C 2.067 178.312 176.117 0.212 0.000 1.111 117 I CA 1.693 63.077 61.300 0.140 0.000 1.382 117 I CB -0.592 37.486 38.000 0.130 0.000 1.060 117 I HN 0.226 nan 8.210 nan 0.000 0.418 118 Y N 1.876 122.232 120.300 0.093 0.000 2.274 118 Y HA -0.280 4.270 4.550 0.000 0.000 0.290 118 Y C 2.862 178.821 175.900 0.099 0.000 1.145 118 Y CA 1.954 60.060 58.100 0.010 0.000 1.203 118 Y CB -0.454 37.883 38.460 -0.206 0.000 0.984 118 Y HN 0.302 nan 8.280 nan 0.000 0.533 119 T N -4.161 110.565 114.554 0.287 0.000 3.035 119 T HA -0.177 4.173 4.350 0.000 0.000 0.268 119 T C 1.477 176.300 174.700 0.205 0.000 1.109 119 T CA 1.005 63.264 62.100 0.264 0.000 1.119 119 T CB -0.679 68.495 68.868 0.510 0.000 0.900 119 T HN 0.441 nan 8.240 nan 0.000 0.503 120 W N 2.193 123.510 121.300 0.030 0.000 2.640 120 W HA 0.155 4.815 4.660 0.000 0.000 0.268 120 W C 2.804 179.300 176.519 -0.037 0.000 1.263 120 W CA 1.092 58.437 57.345 0.001 0.000 1.344 120 W CB -0.091 29.268 29.460 -0.169 0.000 1.093 120 W HN 0.468 nan 8.180 nan 0.000 0.603 121 T N -3.812 110.799 114.554 0.095 0.000 3.034 121 T HA 0.191 4.541 4.350 0.000 0.000 0.248 121 T C 1.623 176.235 174.700 -0.148 0.000 1.040 121 T CA 0.915 63.014 62.100 -0.001 0.000 1.107 121 T CB 0.324 69.196 68.868 0.007 0.000 0.932 121 T HN 0.020 nan 8.240 nan 0.000 0.474 122 K N 0.230 120.414 120.400 -0.360 0.000 2.703 122 K HA 0.304 4.624 4.320 0.000 0.000 0.196 122 K C -0.473 175.875 176.600 -0.419 0.000 1.457 122 K CA -0.095 55.900 56.287 -0.487 0.000 1.115 122 K CB 1.002 32.967 32.500 -0.891 0.000 1.661 122 K HN 0.162 nan 8.250 nan 0.000 0.552 123 N N 0.717 119.127 118.700 -0.483 0.000 2.594 123 N HA 0.137 4.877 4.740 0.000 0.000 0.280 123 N C -0.293 175.209 175.510 -0.014 0.000 1.156 123 N CA -0.163 52.791 53.050 -0.160 0.000 0.831 123 N CB 1.546 40.045 38.487 0.020 0.000 1.379 123 N HN 0.010 nan 8.380 nan 0.000 0.536 124 R N 3.053 123.512 120.500 -0.069 0.000 2.200 124 R HA 0.118 4.458 4.340 0.000 0.000 0.234 124 R C 0.927 177.167 176.300 -0.099 0.000 1.127 124 R CA 1.633 57.645 56.100 -0.148 0.000 0.989 124 R CB -0.001 30.128 30.300 -0.284 0.000 0.869 124 R HN 0.567 nan 8.270 nan 0.000 0.459 125 M N -0.620 118.986 119.600 0.011 0.000 2.453 125 M HA 0.075 4.556 4.480 0.000 0.000 0.239 125 M C -0.278 176.076 176.300 0.089 0.000 1.151 125 M CA -0.335 54.968 55.300 0.005 0.000 0.989 125 M CB -0.560 32.055 32.600 0.025 0.000 1.548 125 M HN 0.194 nan 8.290 nan 0.000 0.479 126 W N 1.946 123.276 121.300 0.051 0.000 2.170 126 W HA -0.036 4.625 4.660 0.000 0.000 0.342 126 W C 1.085 177.653 176.519 0.080 0.000 1.294 126 W CA 0.728 58.154 57.345 0.135 0.000 1.246 126 W CB 0.730 30.404 29.460 0.357 0.000 1.156 126 W HN 0.304 nan 8.180 nan 0.000 0.572 127 R N 2.658 122.801 120.500 -0.595 0.000 2.215 127 R HA 0.093 4.433 4.340 0.000 0.000 0.190 127 R C 0.562 176.729 176.300 -0.222 0.000 0.968 127 R CA 0.181 56.071 56.100 -0.350 0.000 1.122 127 R CB 0.195 30.238 30.300 -0.428 0.000 1.151 127 R HN 0.321 nan 8.270 nan 0.000 0.582 128 K N 0.807 120.835 120.400 -0.619 0.000 2.440 128 K HA 0.124 4.445 4.320 0.000 0.000 0.252 128 K C 0.389 177.139 176.600 0.250 0.000 1.044 128 K CA 0.171 56.380 56.287 -0.131 0.000 0.962 128 K CB 0.558 32.936 32.500 -0.204 0.000 1.269 128 K HN 0.161 nan 8.250 nan 0.000 0.505 129 T N -0.984 113.702 114.554 0.221 0.000 2.715 129 T HA 0.171 4.522 4.350 0.000 0.000 0.320 129 T C 0.770 175.629 174.700 0.264 0.000 1.046 129 T CA -0.402 61.823 62.100 0.208 0.000 0.983 129 T CB 0.443 69.344 68.868 0.055 0.000 1.183 129 T HN 0.347 nan 8.240 nan 0.000 0.522 130 R N 0.424 120.956 120.500 0.054 0.000 2.629 130 R HA 0.269 4.610 4.340 0.000 0.000 0.386 130 R C 0.456 176.557 176.300 -0.331 0.000 1.071 130 R CA -0.246 55.797 56.100 -0.094 0.000 1.104 130 R CB -0.132 30.096 30.300 -0.121 0.000 1.370 130 R HN 0.844 nan 8.270 nan 0.000 0.574 131 S N 0.338 115.692 115.700 -0.577 0.000 2.592 131 S HA 0.219 4.689 4.470 0.000 0.000 0.271 131 S C 0.742 174.887 174.600 -0.758 0.000 1.326 131 S CA -0.477 56.846 58.200 -1.462 0.000 1.024 131 S CB 1.229 63.784 63.200 -1.076 0.000 0.921 131 S HN 0.261 nan 8.310 nan 0.000 0.527 132 T N 0.700 114.830 114.554 -0.707 0.000 2.868 132 T HA 0.393 4.744 4.350 0.000 0.000 0.292 132 T C -0.397 174.236 174.700 -0.112 0.000 1.028 132 T CA -0.867 61.114 62.100 -0.198 0.000 1.059 132 T CB 0.040 68.915 68.868 0.010 0.000 0.991 132 T HN 0.674 nan 8.240 nan 0.000 0.531 133 N N 0.446 119.117 118.700 -0.048 0.000 2.258 133 N HA 0.513 5.253 4.740 0.000 0.000 0.299 133 N C -0.578 174.927 175.510 -0.008 0.000 1.047 133 N CA -0.565 52.476 53.050 -0.015 0.000 0.814 133 N CB 2.040 40.492 38.487 -0.059 0.000 1.413 133 N HN 0.993 nan 8.380 nan 0.000 0.478 134 A N 0.379 123.208 122.820 0.015 0.000 2.511 134 A HA 0.472 4.792 4.320 0.000 0.000 0.242 134 A C 1.309 178.891 177.584 -0.002 0.000 1.069 134 A CA 0.882 52.928 52.037 0.015 0.000 0.763 134 A CB -0.476 18.541 19.000 0.028 0.000 1.001 134 A HN 0.997 nan 8.150 nan 0.000 0.498 135 G N 0.735 109.533 108.800 -0.003 0.000 2.159 135 G HA2 -0.068 3.893 3.960 0.000 0.000 0.256 135 G HA3 -0.068 3.893 3.960 0.000 0.000 0.256 135 G C 0.394 175.281 174.900 -0.022 0.000 0.977 135 G CA 0.995 46.090 45.100 -0.009 0.000 0.652 135 G HN 1.974 nan 8.290 nan 0.000 0.531 136 T N -1.846 112.692 114.554 -0.028 0.000 2.821 136 T HA 0.594 4.944 4.350 0.000 0.000 0.306 136 T C 1.342 176.025 174.700 -0.027 0.000 1.313 136 T CA 1.132 63.211 62.100 -0.036 0.000 1.012 136 T CB 1.152 69.979 68.868 -0.068 0.000 1.298 136 T HN 0.846 nan 8.240 nan 0.000 0.502 137 T N -0.557 113.984 114.554 -0.021 0.000 3.100 137 T HA 0.195 4.545 4.350 0.000 0.000 0.253 137 T C 1.002 175.693 174.700 -0.014 0.000 1.118 137 T CA -0.027 62.065 62.100 -0.013 0.000 1.058 137 T CB -0.790 68.075 68.868 -0.004 0.000 0.953 137 T HN 0.558 nan 8.240 nan 0.000 0.515 138 c N 2.962 121.548 118.600 -0.024 0.000 2.653 138 c HA 0.447 5.017 4.570 0.000 0.000 0.421 138 c C 0.558 174.645 174.090 -0.006 0.000 1.334 138 c CA -1.065 55.259 56.329 -0.008 0.000 1.885 138 c CB -1.028 41.453 42.510 -0.048 0.000 2.645 138 c HN 0.474 nan 8.230 nan 0.000 0.601 139 I N 2.966 123.576 120.570 0.066 0.000 2.460 139 I HA 0.678 4.848 4.170 0.000 0.000 0.298 139 I C 0.639 176.878 176.117 0.202 0.000 0.989 139 I CA 0.677 62.011 61.300 0.057 0.000 1.173 139 I CB 0.599 38.565 38.000 -0.055 0.000 1.338 139 I HN 1.017 nan 8.210 nan 0.000 0.456 140 G N 4.139 113.005 108.800 0.110 0.000 2.697 140 G HA2 -0.047 3.914 3.960 0.000 0.000 0.686 140 G HA3 -0.047 3.914 3.960 0.000 0.000 0.686 140 G C -0.723 174.296 174.900 0.198 0.000 1.179 140 G CA -0.952 44.253 45.100 0.176 0.000 0.765 140 G HN 0.652 nan 8.290 nan 0.000 0.649 141 T N 1.123 115.768 114.554 0.151 0.000 2.887 141 T HA 0.544 4.895 4.350 0.000 0.000 0.288 141 T C -0.561 174.194 174.700 0.092 0.000 1.021 141 T CA -0.411 61.778 62.100 0.148 0.000 1.000 141 T CB 1.879 70.754 68.868 0.011 0.000 1.034 141 T HN 0.729 nan 8.240 nan 0.000 0.467 142 D N 3.121 123.576 120.400 0.092 0.000 2.336 142 D HA 0.174 4.814 4.640 0.000 0.000 0.249 142 D C -1.187 175.236 176.300 0.205 0.000 1.213 142 D CA -2.224 51.873 54.000 0.162 0.000 0.870 142 D CB 1.373 42.264 40.800 0.153 0.000 1.076 142 D HN 0.088 nan 8.370 nan 0.000 0.483 143 P HA -0.134 nan 4.420 nan 0.000 0.218 143 P C 0.708 178.299 177.300 0.485 0.000 1.149 143 P CA 0.711 63.922 63.100 0.185 0.000 0.817 143 P CB 0.383 32.059 31.700 -0.040 0.000 0.785 144 N N -0.442 118.606 118.700 0.580 0.000 2.362 144 N HA 0.012 4.752 4.740 0.000 0.000 0.204 144 N C 0.874 176.636 175.510 0.421 0.000 1.166 144 N CA 0.098 53.502 53.050 0.590 0.000 0.831 144 N CB -0.245 38.531 38.487 0.482 0.000 1.008 144 N HN -0.124 nan 8.380 nan 0.000 0.472 145 R N -0.819 119.890 120.500 0.349 0.000 2.565 145 R HA 0.234 4.574 4.340 0.000 0.000 0.347 145 R C 0.374 176.855 176.300 0.301 0.000 1.010 145 R CA -0.054 56.190 56.100 0.239 0.000 1.126 145 R CB -0.315 30.046 30.300 0.101 0.000 1.331 145 R HN 0.269 nan 8.270 nan 0.000 0.552 146 N N -0.038 118.863 118.700 0.334 0.000 2.187 146 N HA 0.114 4.854 4.740 0.000 0.000 0.212 146 N C -0.639 174.829 175.510 -0.070 0.000 1.152 146 N CA -0.039 53.108 53.050 0.162 0.000 0.872 146 N CB 0.477 38.930 38.487 -0.057 0.000 1.025 146 N HN -0.110 nan 8.380 nan 0.000 0.514 147 F N 0.720 120.723 119.950 0.088 0.000 2.380 147 F HA 0.195 4.722 4.527 0.000 0.000 0.321 147 F C 1.058 176.859 175.800 0.002 0.000 1.103 147 F CA -0.811 57.130 58.000 -0.100 0.000 1.067 147 F CB 0.671 39.629 39.000 -0.071 0.000 1.265 147 F HN -0.153 nan 8.300 nan 0.000 0.517 148 D N 1.779 122.197 120.400 0.031 0.000 2.801 148 D HA 0.319 4.959 4.640 0.000 0.000 0.232 148 D C -0.841 175.653 176.300 0.323 0.000 1.128 148 D CA 0.213 54.299 54.000 0.144 0.000 1.003 148 D CB -0.487 40.374 40.800 0.100 0.000 1.110 148 D HN 0.505 nan 8.370 nan 0.000 0.477 149 A N 0.461 123.418 122.820 0.227 0.000 2.483 149 A HA 0.583 4.904 4.320 0.000 0.000 0.308 149 A C 1.064 178.319 177.584 -0.549 0.000 1.291 149 A CA -0.315 51.685 52.037 -0.063 0.000 0.774 149 A CB 0.620 19.784 19.000 0.274 0.000 1.134 149 A HN 0.321 nan 8.150 nan 0.000 0.471 150 G N 1.254 109.531 108.800 -0.872 0.000 2.390 150 G HA2 -0.283 3.677 3.960 0.000 0.000 0.299 150 G HA3 -0.283 3.677 3.960 0.000 0.000 0.299 150 G C 0.268 175.088 174.900 -0.132 0.000 1.002 150 G CA 0.684 45.454 45.100 -0.551 0.000 0.979 150 G HN 1.525 nan 8.290 nan 0.000 0.513 151 W N -0.851 120.352 121.300 -0.162 0.000 2.435 151 W HA 0.261 4.922 4.660 0.000 0.000 0.337 151 W C 1.297 177.784 176.519 -0.052 0.000 1.300 151 W CA 0.578 57.876 57.345 -0.078 0.000 1.298 151 W CB -0.146 29.272 29.460 -0.071 0.000 1.217 151 W HN 0.961 nan 8.180 nan 0.000 0.565 152 c N 5.087 123.142 118.600 -0.909 0.000 4.331 152 c HA -0.306 4.264 4.570 0.000 0.000 0.293 152 c C 2.008 175.816 174.090 -0.470 0.000 1.436 152 c CA 1.991 57.753 56.329 -0.944 0.000 1.993 152 c CB -2.524 38.924 42.510 -1.769 0.000 1.266 152 c HN 0.934 nan 8.230 nan 0.000 0.795 153 T N -4.346 110.055 114.554 -0.254 0.000 3.051 153 T HA 0.333 4.683 4.350 0.000 0.000 0.255 153 T C 0.573 175.228 174.700 -0.076 0.000 1.085 153 T CA 1.236 63.260 62.100 -0.126 0.000 1.109 153 T CB 0.485 69.325 68.868 -0.047 0.000 0.921 153 T HN 0.862 nan 8.240 nan 0.000 0.488 154 T N -0.812 113.701 114.554 -0.068 0.000 2.885 154 T HA 0.485 4.835 4.350 0.000 0.000 0.322 154 T C 0.448 175.122 174.700 -0.042 0.000 1.387 154 T CA 0.343 62.423 62.100 -0.033 0.000 1.041 154 T CB 0.946 69.824 68.868 0.016 0.000 1.287 154 T HN 0.859 nan 8.240 nan 0.000 0.491 155 G N 1.299 110.070 108.800 -0.049 0.000 2.258 155 G HA2 0.180 4.140 3.960 0.000 0.000 0.274 155 G HA3 0.180 4.140 3.960 0.000 0.000 0.274 155 G C 0.191 175.038 174.900 -0.088 0.000 1.021 155 G CA 0.467 45.523 45.100 -0.074 0.000 0.798 155 G HN 1.438 nan 8.290 nan 0.000 0.507 156 A N -1.485 121.276 122.820 -0.098 0.000 2.572 156 A HA 0.909 5.229 4.320 0.000 0.000 0.295 156 A C -0.185 177.338 177.584 -0.102 0.000 1.072 156 A CA 0.534 52.506 52.037 -0.108 0.000 0.691 156 A CB 1.628 20.527 19.000 -0.168 0.000 1.291 156 A HN 1.580 nan 8.150 nan 0.000 0.404 157 S N -0.497 115.171 115.700 -0.053 0.000 2.537 157 S HA 0.558 5.028 4.470 0.000 0.000 0.301 157 S C 1.005 175.656 174.600 0.086 0.000 1.092 157 S CA 0.326 58.527 58.200 0.000 0.000 1.048 157 S CB 1.092 64.307 63.200 0.024 0.000 1.053 157 S HN 1.440 nan 8.310 nan 0.000 0.501 158 T N 0.014 114.611 114.554 0.071 0.000 3.107 158 T HA 0.177 4.527 4.350 0.000 0.000 0.249 158 T C 0.138 174.945 174.700 0.179 0.000 1.096 158 T CA -0.160 62.038 62.100 0.163 0.000 1.012 158 T CB -0.188 68.711 68.868 0.052 0.000 0.977 158 T HN 0.485 nan 8.240 nan 0.000 0.527 159 D N 2.472 122.909 120.400 0.062 0.000 2.313 159 D HA 0.274 4.914 4.640 0.000 0.000 0.239 159 D C -1.816 174.245 176.300 -0.398 0.000 1.142 159 D CA -2.569 51.358 54.000 -0.121 0.000 0.847 159 D CB 2.005 42.760 40.800 -0.075 0.000 1.082 159 D HN -0.025 nan 8.370 nan 0.000 0.480 160 P HA -0.077 nan 4.420 nan 0.000 0.221 160 P C 1.018 178.030 177.300 -0.480 0.000 1.145 160 P CA 0.731 63.090 63.100 -1.235 0.000 0.795 160 P CB 0.244 31.471 31.700 -0.788 0.000 0.775 161 c N -1.877 116.563 118.600 -0.266 0.000 2.539 161 c HA 0.116 4.686 4.570 0.000 0.000 0.268 161 c C 0.925 174.964 174.090 -0.086 0.000 1.395 161 c CA -0.138 56.118 56.329 -0.121 0.000 1.757 161 c CB -1.295 41.166 42.510 -0.082 0.000 1.851 161 c HN 0.204 nan 8.230 nan 0.000 0.545 162 D N 0.968 121.318 120.400 -0.084 0.000 2.313 162 D HA 0.092 4.732 4.640 0.000 0.000 0.247 162 D C 1.118 177.386 176.300 -0.053 0.000 1.094 162 D CA -0.110 53.858 54.000 -0.052 0.000 0.925 162 D CB 0.494 41.278 40.800 -0.027 0.000 1.188 162 D HN 0.174 nan 8.370 nan 0.000 0.430 163 E N -0.074 120.069 120.200 -0.095 0.000 2.204 163 E HA -0.101 4.249 4.350 0.000 0.000 0.195 163 E C 1.097 177.643 176.600 -0.091 0.000 0.990 163 E CA 1.021 57.331 56.400 -0.149 0.000 0.821 163 E CB -0.051 29.549 29.700 -0.165 0.000 0.750 163 E HN 0.524 nan 8.360 nan 0.000 0.477 164 T N -2.027 112.504 114.554 -0.039 0.000 3.248 164 T HA 0.052 4.403 4.350 0.000 0.000 0.271 164 T C 0.243 174.975 174.700 0.053 0.000 1.005 164 T CA -0.697 61.399 62.100 -0.007 0.000 0.902 164 T CB -0.676 68.160 68.868 -0.054 0.000 1.102 164 T HN -0.067 nan 8.240 nan 0.000 0.548 165 Y N 2.350 122.620 120.300 -0.049 0.000 2.721 165 Y HA 0.191 4.741 4.550 0.000 0.000 0.329 165 Y C 1.496 177.408 175.900 0.019 0.000 1.211 165 Y CA -1.499 56.584 58.100 -0.028 0.000 1.512 165 Y CB 0.274 38.720 38.460 -0.022 0.000 1.249 165 Y HN 0.549 nan 8.280 nan 0.000 0.549 166 c N 4.355 122.696 118.600 -0.431 0.000 2.697 166 c HA 0.670 5.240 4.570 0.000 0.000 0.267 166 c C 1.083 175.004 174.090 -0.282 0.000 1.278 166 c CA -0.008 56.140 56.329 -0.303 0.000 1.708 166 c CB -1.544 40.719 42.510 -0.412 0.000 1.860 166 c HN 1.430 nan 8.230 nan 0.000 0.589 167 G N 1.192 109.284 108.800 -1.179 0.000 2.757 167 G HA2 -0.070 3.890 3.960 0.000 0.000 0.638 167 G HA3 -0.070 3.890 3.960 0.000 0.000 0.638 167 G C 0.552 175.400 174.900 -0.087 0.000 1.344 167 G CA 0.357 45.051 45.100 -0.676 0.000 0.855 167 G HN 1.260 nan 8.290 nan 0.000 0.537 168 S N -0.659 115.071 115.700 0.050 0.000 2.461 168 S HA 0.570 5.040 4.470 0.000 0.000 0.228 168 S C 1.115 175.744 174.600 0.048 0.000 1.005 168 S CA 1.806 60.091 58.200 0.142 0.000 0.942 168 S CB 0.093 63.339 63.200 0.076 0.000 0.776 168 S HN 2.524 nan 8.310 nan 0.000 0.514 169 A N 0.051 122.695 122.820 -0.294 0.000 2.586 169 A HA 0.751 5.071 4.320 0.000 0.000 0.291 169 A C -0.572 176.234 177.584 -1.298 0.000 1.062 169 A CA -0.557 50.849 52.037 -1.050 0.000 0.666 169 A CB 0.099 18.759 19.000 -0.566 0.000 1.281 169 A HN 1.024 nan 8.150 nan 0.000 0.421 170 A N 0.381 122.103 122.820 -1.829 0.000 2.540 170 A HA 0.487 4.808 4.320 0.000 0.000 0.239 170 A C 0.682 177.852 177.584 -0.690 0.000 1.061 170 A CA 1.205 52.520 52.037 -1.204 0.000 0.758 170 A CB -0.743 17.734 19.000 -0.871 0.000 0.991 170 A HN 1.496 nan 8.150 nan 0.000 0.502 171 E N 0.709 120.550 120.200 -0.598 0.000 3.070 171 E HA -0.246 4.104 4.350 0.000 0.000 0.285 171 E C 1.130 177.507 176.600 -0.371 0.000 0.972 171 E CA 0.765 56.851 56.400 -0.524 0.000 0.915 171 E CB -2.104 27.300 29.700 -0.493 0.000 1.466 171 E HN 1.072 nan 8.360 nan 0.000 0.432 172 S N -0.582 114.916 115.700 -0.337 0.000 2.447 172 S HA -0.091 4.379 4.470 0.000 0.000 0.233 172 S C 0.795 175.299 174.600 -0.160 0.000 1.006 172 S CA 0.528 58.594 58.200 -0.223 0.000 0.957 172 S CB 0.258 63.345 63.200 -0.188 0.000 0.773 172 S HN 0.184 nan 8.310 nan 0.000 0.507 173 E N 1.520 121.605 120.200 -0.191 0.000 2.301 173 E HA 0.305 4.655 4.350 0.000 0.000 0.275 173 E C 0.484 177.003 176.600 -0.136 0.000 1.030 173 E CA -0.301 56.018 56.400 -0.136 0.000 0.852 173 E CB 1.088 30.699 29.700 -0.148 0.000 1.060 173 E HN 0.321 nan 8.360 nan 0.000 0.401 174 K N 1.689 122.054 120.400 -0.058 0.000 2.103 174 K HA -0.204 4.116 4.320 0.000 0.000 0.207 174 K C 1.461 178.004 176.600 -0.095 0.000 1.048 174 K CA 1.502 57.754 56.287 -0.057 0.000 0.930 174 K CB 0.146 32.646 32.500 0.000 0.000 0.716 174 K HN 0.331 nan 8.250 nan 0.000 0.444 175 E N -0.251 119.887 120.200 -0.104 0.000 2.072 175 E HA -0.132 4.218 4.350 0.000 0.000 0.191 175 E C 2.112 178.611 176.600 -0.167 0.000 0.985 175 E CA 1.848 58.173 56.400 -0.124 0.000 0.801 175 E CB -0.294 29.323 29.700 -0.138 0.000 0.750 175 E HN 0.446 nan 8.360 nan 0.000 0.452 176 T N -0.729 113.663 114.554 -0.270 0.000 2.857 176 T HA -0.095 4.256 4.350 0.000 0.000 0.266 176 T C 1.882 176.294 174.700 -0.479 0.000 1.048 176 T CA 1.210 63.028 62.100 -0.471 0.000 1.139 176 T CB -0.123 68.232 68.868 -0.854 0.000 0.874 176 T HN -0.067 nan 8.240 nan 0.000 0.455 177 K N 2.484 122.666 120.400 -0.364 0.000 2.063 177 K HA 0.134 4.454 4.320 0.000 0.000 0.208 177 K C 2.415 178.920 176.600 -0.157 0.000 1.048 177 K CA 1.610 57.731 56.287 -0.277 0.000 0.928 177 K CB -1.118 31.260 32.500 -0.203 0.000 0.713 177 K HN 0.412 nan 8.250 nan 0.000 0.442 178 A N 0.790 123.550 122.820 -0.100 0.000 1.902 178 A HA -0.110 4.211 4.320 0.000 0.000 0.217 178 A C 2.311 179.927 177.584 0.054 0.000 1.181 178 A CA 1.637 53.665 52.037 -0.015 0.000 0.623 178 A CB -0.732 18.260 19.000 -0.014 0.000 0.818 178 A HN 0.425 nan 8.150 nan 0.000 0.443 179 L N -0.853 120.402 121.223 0.052 0.000 2.056 179 L HA -0.080 4.260 4.340 0.000 0.000 0.207 179 L C 2.806 179.756 176.870 0.133 0.000 1.078 179 L CA 1.424 56.362 54.840 0.162 0.000 0.749 179 L CB -0.360 41.868 42.059 0.282 0.000 0.901 179 L HN 0.376 nan 8.230 nan 0.000 0.433 180 A N -0.449 122.357 122.820 -0.023 0.000 1.902 180 A HA -0.248 4.072 4.320 0.000 0.000 0.217 180 A C 1.874 179.491 177.584 0.055 0.000 1.181 180 A CA 1.958 53.887 52.037 -0.181 0.000 0.623 180 A CB -0.697 17.936 19.000 -0.611 0.000 0.818 180 A HN 0.493 nan 8.150 nan 0.000 0.443 181 D N -1.174 119.239 120.400 0.021 0.000 2.117 181 D HA -0.134 4.506 4.640 0.000 0.000 0.197 181 D C 1.601 177.953 176.300 0.088 0.000 0.987 181 D CA 1.258 55.288 54.000 0.051 0.000 0.829 181 D CB -0.399 40.419 40.800 0.029 0.000 0.961 181 D HN 0.487 nan 8.370 nan 0.000 0.460 182 F N 1.024 120.978 119.950 0.008 0.000 2.146 182 F HA -0.070 4.457 4.527 0.000 0.000 0.298 182 F C 2.168 177.950 175.800 -0.030 0.000 1.096 182 F CA 1.042 59.039 58.000 -0.006 0.000 1.275 182 F CB -0.130 38.880 39.000 0.015 0.000 1.008 182 F HN -0.124 nan 8.300 nan 0.000 0.480 183 I N 0.044 120.680 120.570 0.111 0.000 2.252 183 I HA -0.272 3.898 4.170 0.000 0.000 0.245 183 I C 2.503 178.607 176.117 -0.021 0.000 1.102 183 I CA 1.185 62.493 61.300 0.015 0.000 1.385 183 I CB -0.476 37.605 38.000 0.134 0.000 1.064 183 I HN 0.086 nan 8.210 nan 0.000 0.414 184 R N 0.621 121.175 120.500 0.091 0.000 2.096 184 R HA -0.135 4.205 4.340 0.000 0.000 0.235 184 R C 1.801 178.063 176.300 -0.063 0.000 1.127 184 R CA 1.254 57.380 56.100 0.043 0.000 0.968 184 R CB -0.292 30.078 30.300 0.116 0.000 0.861 184 R HN 0.392 nan 8.270 nan 0.000 0.440 185 N N 0.390 119.010 118.700 -0.134 0.000 2.494 185 N HA -0.029 4.711 4.740 0.000 0.000 0.182 185 N C -0.327 175.042 175.510 -0.235 0.000 1.076 185 N CA 0.654 53.599 53.050 -0.175 0.000 0.908 185 N CB 0.170 38.539 38.487 -0.196 0.000 0.967 185 N HN 0.161 nan 8.380 nan 0.000 0.449 186 N N 0.274 118.791 118.700 -0.305 0.000 2.623 186 N HA 0.031 4.771 4.740 0.000 0.000 0.256 186 N C 0.369 175.813 175.510 -0.111 0.000 1.045 186 N CA 0.083 52.982 53.050 -0.253 0.000 0.863 186 N CB 1.573 39.774 38.487 -0.477 0.000 1.182 186 N HN -0.002 nan 8.380 nan 0.000 0.523 187 S N 0.868 116.550 115.700 -0.029 0.000 2.429 187 S HA -0.370 4.100 4.470 0.000 0.000 0.279 187 S C 1.577 176.190 174.600 0.021 0.000 1.375 187 S CA 2.367 60.561 58.200 -0.010 0.000 1.469 187 S CB -1.238 61.956 63.200 -0.010 0.000 1.926 187 S HN 0.642 nan 8.310 nan 0.000 0.772 188 S N 0.986 116.714 115.700 0.046 0.000 2.483 188 S HA 0.429 4.899 4.470 0.000 0.000 0.221 188 S C 0.667 175.348 174.600 0.135 0.000 1.030 188 S CA 0.049 58.303 58.200 0.091 0.000 0.925 188 S CB -0.410 62.865 63.200 0.127 0.000 0.795 188 S HN 0.657 nan 8.310 nan 0.000 0.511 189 I N 2.877 123.535 120.570 0.146 0.000 2.436 189 I HA 0.215 4.386 4.170 0.000 0.000 0.289 189 I C 0.860 177.074 176.117 0.162 0.000 1.083 189 I CA -0.397 61.029 61.300 0.210 0.000 1.372 189 I CB 0.938 39.076 38.000 0.229 0.000 1.408 189 I HN 0.092 nan 8.210 nan 0.000 0.516 190 K N 4.975 125.490 120.400 0.193 0.000 2.367 190 K HA 0.409 4.729 4.320 0.000 0.000 0.195 190 K C 0.178 176.956 176.600 0.295 0.000 1.060 190 K CA 0.205 56.614 56.287 0.202 0.000 1.022 190 K CB 0.913 33.528 32.500 0.191 0.000 0.894 190 K HN 0.636 nan 8.250 nan 0.000 0.540 191 A N 0.582 123.589 122.820 0.312 0.000 2.515 191 A HA 0.602 4.922 4.320 0.000 0.000 0.298 191 A C -2.016 175.823 177.584 0.425 0.000 1.059 191 A CA -0.635 51.627 52.037 0.376 0.000 0.698 191 A CB 1.252 20.469 19.000 0.362 0.000 1.289 191 A HN 0.138 nan 8.150 nan 0.000 0.404 192 Y N 1.827 122.301 120.300 0.290 0.000 2.338 192 Y HA 0.711 5.261 4.550 0.000 0.000 0.333 192 Y C -1.546 174.556 175.900 0.337 0.000 0.968 192 Y CA -0.956 57.335 58.100 0.319 0.000 1.123 192 Y CB 1.418 40.008 38.460 0.216 0.000 1.165 192 Y HN 0.595 nan 8.280 nan 0.000 0.452 193 L N 6.198 127.238 121.223 -0.306 0.000 2.376 193 L HA 0.544 4.885 4.340 0.000 0.000 0.275 193 L C -0.506 176.145 176.870 -0.365 0.000 0.987 193 L CA -0.789 53.968 54.840 -0.138 0.000 0.828 193 L CB 2.220 44.279 42.059 -0.000 0.000 1.249 193 L HN 0.639 nan 8.230 nan 0.000 0.409 194 T N 4.287 118.737 114.554 -0.174 0.000 2.840 194 T HA 0.599 4.950 4.350 0.000 0.000 0.287 194 T C -0.619 174.165 174.700 0.140 0.000 0.991 194 T CA -0.437 61.595 62.100 -0.112 0.000 0.964 194 T CB 0.687 69.472 68.868 -0.138 0.000 0.954 194 T HN 0.239 nan 8.240 nan 0.000 0.438 195 I N 6.128 126.733 120.570 0.059 0.000 2.336 195 I HA 0.468 4.638 4.170 0.000 0.000 0.292 195 I C 0.600 176.748 176.117 0.053 0.000 0.991 195 I CA -0.526 60.847 61.300 0.121 0.000 1.227 195 I CB 0.884 38.931 38.000 0.078 0.000 1.366 195 I HN 0.708 nan 8.210 nan 0.000 0.466 196 H N 3.191 122.363 119.070 0.169 0.000 2.931 196 H HA 0.679 5.235 4.556 0.000 0.000 0.331 196 H C -0.494 174.987 175.328 0.255 0.000 1.273 196 H CA -0.611 55.569 56.048 0.221 0.000 1.171 196 H CB 2.624 32.506 29.762 0.200 0.000 1.898 196 H HN 0.623 nan 8.280 nan 0.000 0.562 197 S N -0.017 115.962 115.700 0.465 0.000 2.607 197 S HA 0.564 5.034 4.470 0.000 0.000 0.273 197 S C -1.400 173.442 174.600 0.403 0.000 1.148 197 S CA -0.858 57.583 58.200 0.402 0.000 0.833 197 S CB 1.949 65.414 63.200 0.442 0.000 1.130 197 S HN 0.617 nan 8.310 nan 0.000 0.470 198 Y N -1.518 118.846 120.300 0.107 0.000 2.686 198 Y HA 0.928 5.478 4.550 0.000 0.000 0.330 198 Y C 0.731 176.584 175.900 -0.078 0.000 1.082 198 Y CA -0.891 57.201 58.100 -0.014 0.000 1.158 198 Y CB 1.275 39.658 38.460 -0.129 0.000 1.333 198 Y HN 0.736 nan 8.280 nan 0.000 0.519 199 S N -1.735 113.977 115.700 0.020 0.000 4.575 199 S HA -0.117 4.354 4.470 0.000 0.000 0.051 199 S C -0.603 173.853 174.600 -0.240 0.000 0.854 199 S CA 0.036 58.172 58.200 -0.106 0.000 1.004 199 S CB -0.870 62.195 63.200 -0.225 0.000 0.457 199 S HN 0.782 nan 8.310 nan 0.000 0.794 200 Q N 0.288 119.840 119.800 -0.414 0.000 2.455 200 Q HA -0.138 4.202 4.340 0.000 0.000 0.343 200 Q C -0.739 174.652 176.000 -1.015 0.000 1.458 200 Q CA 1.083 56.215 55.803 -1.118 0.000 0.923 200 Q CB -1.166 27.119 28.738 -0.756 0.000 1.149 200 Q HN 0.630 nan 8.270 nan 0.000 0.357 201 M N 0.915 120.138 119.600 -0.629 0.000 2.531 201 M HA 0.593 5.074 4.480 0.000 0.000 0.286 201 M C -0.686 175.612 176.300 -0.004 0.000 1.232 201 M CA -0.740 54.453 55.300 -0.179 0.000 0.877 201 M CB 2.203 34.694 32.600 -0.181 0.000 1.726 201 M HN 0.161 nan 8.290 nan 0.000 0.463 202 I N 3.608 124.177 120.570 -0.002 0.000 2.355 202 I HA 0.385 4.555 4.170 0.000 0.000 0.288 202 I C -1.139 174.954 176.117 -0.039 0.000 0.999 202 I CA -0.825 60.331 61.300 -0.240 0.000 1.163 202 I CB 1.177 38.894 38.000 -0.472 0.000 1.316 202 I HN 0.330 nan 8.210 nan 0.000 0.454 203 L N 7.258 128.463 121.223 -0.031 0.000 2.331 203 L HA 0.555 4.896 4.340 0.000 0.000 0.275 203 L C -0.368 176.593 176.870 0.151 0.000 1.022 203 L CA -0.763 54.059 54.840 -0.031 0.000 0.812 203 L CB 1.133 43.106 42.059 -0.143 0.000 1.257 203 L HN 0.502 nan 8.230 nan 0.000 0.435 204 Y N -0.051 120.237 120.300 -0.020 0.000 2.665 204 Y HA 0.808 5.358 4.550 0.000 0.000 0.336 204 Y C -2.839 172.879 175.900 -0.304 0.000 1.085 204 Y CA -3.243 54.745 58.100 -0.187 0.000 1.096 204 Y CB 0.262 38.563 38.460 -0.265 0.000 1.301 204 Y HN 0.351 nan 8.280 nan 0.000 0.493 205 P HA 0.107 nan 4.420 nan 0.000 0.269 205 P C -1.480 175.506 177.300 -0.524 0.000 1.215 205 P CA 0.447 63.169 63.100 -0.630 0.000 0.780 205 P CB 0.277 31.198 31.700 -1.298 0.000 0.898 206 Y N -0.449 119.658 120.300 -0.322 0.000 2.487 206 Y HA 0.304 4.855 4.550 0.000 0.000 0.337 206 Y C 1.624 177.319 175.900 -0.341 0.000 1.076 206 Y CA 0.184 58.064 58.100 -0.366 0.000 1.115 206 Y CB 1.669 39.809 38.460 -0.532 0.000 1.235 206 Y HN 0.247 nan 8.280 nan 0.000 0.468 207 S N -0.032 115.622 115.700 -0.077 0.000 2.514 207 S HA -0.072 4.398 4.470 0.000 0.000 0.223 207 S C 1.248 175.820 174.600 -0.047 0.000 1.046 207 S CA 0.041 58.184 58.200 -0.094 0.000 0.914 207 S CB -0.084 63.105 63.200 -0.018 0.000 0.807 207 S HN 0.782 nan 8.310 nan 0.000 0.497 208 Y N 1.804 122.120 120.300 0.027 0.000 2.546 208 Y HA 0.528 5.078 4.550 0.000 0.000 0.287 208 Y C 0.211 176.071 175.900 -0.066 0.000 1.158 208 Y CA -0.362 57.737 58.100 -0.003 0.000 1.307 208 Y CB -0.280 38.218 38.460 0.063 0.000 1.036 208 Y HN 0.078 nan 8.280 nan 0.000 0.532 209 D N -2.315 117.896 120.400 -0.315 0.000 2.599 209 D HA 0.234 4.875 4.640 0.000 0.000 0.252 209 D C -0.749 175.378 176.300 -0.289 0.000 1.232 209 D CA -0.788 53.063 54.000 -0.249 0.000 0.819 209 D CB 0.721 41.324 40.800 -0.327 0.000 1.401 209 D HN -0.069 nan 8.370 nan 0.000 0.429 210 Y N 0.475 120.719 120.300 -0.093 0.000 2.490 210 Y HA 0.110 4.660 4.550 0.000 0.000 0.281 210 Y C 0.871 176.734 175.900 -0.061 0.000 1.174 210 Y CA -0.034 58.027 58.100 -0.064 0.000 1.295 210 Y CB 0.098 38.532 38.460 -0.043 0.000 1.062 210 Y HN 0.202 nan 8.280 nan 0.000 0.522 211 K N 0.976 121.380 120.400 0.007 0.000 2.440 211 K HA 0.118 4.439 4.320 0.000 0.000 0.270 211 K C -0.628 176.018 176.600 0.075 0.000 0.980 211 K CA 0.006 56.286 56.287 -0.012 0.000 0.953 211 K CB 0.613 33.029 32.500 -0.141 0.000 0.925 211 K HN 0.141 nan 8.250 nan 0.000 0.497 212 L N 2.753 124.040 121.223 0.106 0.000 2.343 212 L HA 0.396 4.736 4.340 0.000 0.000 0.275 212 L C -1.833 175.158 176.870 0.201 0.000 1.056 212 L CA -2.641 52.285 54.840 0.144 0.000 0.804 212 L CB 1.259 43.379 42.059 0.100 0.000 1.203 212 L HN 0.707 nan 8.230 nan 0.000 0.440 213 P HA 0.037 nan 4.420 nan 0.000 0.272 213 P C -0.196 177.165 177.300 0.103 0.000 1.223 213 P CA -0.373 62.755 63.100 0.046 0.000 0.784 213 P CB 0.727 32.129 31.700 -0.496 0.000 0.923 214 E N 1.812 122.118 120.200 0.176 0.000 2.153 214 E HA -0.246 4.104 4.350 0.000 0.000 0.194 214 E C 0.765 177.407 176.600 0.069 0.000 0.988 214 E CA 1.705 58.173 56.400 0.114 0.000 0.811 214 E CB -1.178 28.587 29.700 0.108 0.000 0.746 214 E HN 0.659 nan 8.360 nan 0.000 0.466 215 N N -0.154 118.580 118.700 0.057 0.000 2.451 215 N HA 0.072 4.812 4.740 0.000 0.000 0.264 215 N C 0.798 176.265 175.510 -0.072 0.000 1.167 215 N CA -0.020 53.029 53.050 -0.002 0.000 0.898 215 N CB 0.113 38.587 38.487 -0.022 0.000 1.176 215 N HN 0.020 nan 8.380 nan 0.000 0.507 216 N N 1.774 120.450 118.700 -0.039 0.000 2.061 216 N HA -0.245 4.495 4.740 0.000 0.000 0.193 216 N C 1.804 177.278 175.510 -0.060 0.000 1.030 216 N CA 1.937 54.966 53.050 -0.035 0.000 0.856 216 N CB -0.175 38.361 38.487 0.082 0.000 1.023 216 N HN 0.493 nan 8.380 nan 0.000 0.424 217 A N 0.239 123.054 122.820 -0.009 0.000 1.902 217 A HA -0.159 4.161 4.320 0.000 0.000 0.217 217 A C 2.163 179.730 177.584 -0.029 0.000 1.181 217 A CA 1.699 53.741 52.037 0.007 0.000 0.623 217 A CB -0.848 18.171 19.000 0.031 0.000 0.818 217 A HN 0.612 nan 8.150 nan 0.000 0.443 218 E N -0.117 120.062 120.200 -0.035 0.000 2.077 218 E HA -0.151 4.199 4.350 0.000 0.000 0.193 218 E C 1.923 178.447 176.600 -0.127 0.000 0.989 218 E CA 1.087 57.470 56.400 -0.027 0.000 0.800 218 E CB -0.196 29.535 29.700 0.052 0.000 0.746 218 E HN 0.630 nan 8.360 nan 0.000 0.452 219 L N 1.062 122.134 121.223 -0.252 0.000 2.093 219 L HA -0.152 4.189 4.340 0.000 0.000 0.208 219 L C 2.684 179.293 176.870 -0.435 0.000 1.085 219 L CA 0.894 55.471 54.840 -0.438 0.000 0.755 219 L CB -0.598 40.849 42.059 -1.021 0.000 0.904 219 L HN 0.291 nan 8.230 nan 0.000 0.435 220 N N 0.392 118.893 118.700 -0.332 0.000 2.142 220 N HA -0.176 4.564 4.740 0.000 0.000 0.186 220 N C 1.510 176.969 175.510 -0.086 0.000 1.023 220 N CA 1.193 54.247 53.050 0.006 0.000 0.852 220 N CB 0.050 38.650 38.487 0.188 0.000 0.998 220 N HN 0.335 nan 8.380 nan 0.000 0.424 221 N N 1.226 119.865 118.700 -0.102 0.000 2.188 221 N HA -0.122 4.618 4.740 0.000 0.000 0.184 221 N C 1.699 177.084 175.510 -0.208 0.000 1.018 221 N CA 0.398 53.378 53.050 -0.118 0.000 0.858 221 N CB -0.504 37.954 38.487 -0.048 0.000 0.989 221 N HN 0.253 nan 8.380 nan 0.000 0.426 222 L N 1.015 122.087 121.223 -0.252 0.000 2.056 222 L HA 0.085 4.425 4.340 0.000 0.000 0.207 222 L C 2.016 178.668 176.870 -0.363 0.000 1.078 222 L CA 1.388 56.033 54.840 -0.324 0.000 0.749 222 L CB -1.009 40.793 42.059 -0.429 0.000 0.901 222 L HN 0.108 nan 8.230 nan 0.000 0.433 223 A N -0.432 122.159 122.820 -0.381 0.000 1.933 223 A HA -0.259 4.061 4.320 0.000 0.000 0.218 223 A C 2.456 179.572 177.584 -0.780 0.000 1.175 223 A CA 1.929 53.653 52.037 -0.522 0.000 0.628 223 A CB -0.634 18.220 19.000 -0.243 0.000 0.814 223 A HN 0.524 nan 8.150 nan 0.000 0.444 224 K N -0.255 119.575 120.400 -0.951 0.000 2.057 224 K HA -0.082 4.238 4.320 0.000 0.000 0.207 224 K C 2.082 178.378 176.600 -0.507 0.000 1.049 224 K CA 1.295 57.012 56.287 -0.950 0.000 0.931 224 K CB -0.326 31.838 32.500 -0.560 0.000 0.714 224 K HN 0.347 nan 8.250 nan 0.000 0.440 225 A N 0.855 123.411 122.820 -0.440 0.000 1.929 225 A HA 0.007 4.327 4.320 0.000 0.000 0.216 225 A C 2.274 179.401 177.584 -0.761 0.000 1.176 225 A CA 1.519 53.258 52.037 -0.496 0.000 0.628 225 A CB -0.591 18.186 19.000 -0.370 0.000 0.816 225 A HN 0.481 nan 8.150 nan 0.000 0.444 226 A N 0.082 122.503 122.820 -0.666 0.000 1.898 226 A HA 0.014 4.334 4.320 0.000 0.000 0.216 226 A C 2.301 179.632 177.584 -0.423 0.000 1.181 226 A CA 2.031 53.733 52.037 -0.558 0.000 0.620 226 A CB -1.170 17.605 19.000 -0.374 0.000 0.819 226 A HN 1.095 nan 8.150 nan 0.000 0.442 227 V N -1.472 118.212 119.914 -0.382 0.000 2.515 227 V HA -0.185 3.935 4.120 0.000 0.000 0.250 227 V C 2.201 178.169 176.094 -0.210 0.000 1.058 227 V CA 2.375 64.514 62.300 -0.268 0.000 1.064 227 V CB -0.937 30.833 31.823 -0.088 0.000 0.675 227 V HN 0.558 nan 8.190 nan 0.000 0.461 228 K N 0.759 121.020 120.400 -0.232 0.000 2.057 228 K HA -0.280 4.040 4.320 0.000 0.000 0.207 228 K C 2.277 178.763 176.600 -0.190 0.000 1.049 228 K CA 2.118 58.299 56.287 -0.176 0.000 0.931 228 K CB -0.197 32.194 32.500 -0.183 0.000 0.714 228 K HN 0.593 nan 8.250 nan 0.000 0.440 229 E N 1.079 121.110 120.200 -0.282 0.000 2.077 229 E HA -0.185 4.166 4.350 0.000 0.000 0.193 229 E C 1.974 178.476 176.600 -0.163 0.000 0.989 229 E CA 1.096 57.363 56.400 -0.222 0.000 0.800 229 E CB -0.286 29.237 29.700 -0.295 0.000 0.746 229 E HN 0.405 nan 8.360 nan 0.000 0.452 230 L N -0.272 120.830 121.223 -0.201 0.000 2.083 230 L HA -0.101 4.240 4.340 0.000 0.000 0.209 230 L C 2.162 178.951 176.870 -0.135 0.000 1.083 230 L CA 1.638 56.363 54.840 -0.193 0.000 0.752 230 L CB -0.345 41.506 42.059 -0.347 0.000 0.899 230 L HN 0.274 nan 8.230 nan 0.000 0.433 231 A N -0.925 121.829 122.820 -0.110 0.000 2.119 231 A HA -0.136 4.184 4.320 0.000 0.000 0.217 231 A C 2.240 179.791 177.584 -0.054 0.000 1.153 231 A CA 1.399 53.408 52.037 -0.046 0.000 0.692 231 A CB -0.940 18.047 19.000 -0.021 0.000 0.799 231 A HN 0.628 nan 8.150 nan 0.000 0.458 232 T N -2.627 111.875 114.554 -0.086 0.000 2.962 232 T HA -0.060 4.290 4.350 0.000 0.000 0.270 232 T C 1.605 176.225 174.700 -0.134 0.000 1.088 232 T CA 1.386 63.434 62.100 -0.086 0.000 1.127 232 T CB -0.236 68.584 68.868 -0.079 0.000 0.883 232 T HN 0.136 nan 8.240 nan 0.000 0.493 233 L N -0.717 120.372 121.223 -0.224 0.000 2.102 233 L HA 0.300 4.640 4.340 0.000 0.000 0.202 233 L C 1.138 177.651 176.870 -0.595 0.000 1.076 233 L CA 1.416 55.956 54.840 -0.500 0.000 0.761 233 L CB -0.171 41.467 42.059 -0.701 0.000 0.921 233 L HN 0.304 nan 8.230 nan 0.000 0.444 234 Y N -1.664 118.642 120.300 0.011 0.000 2.728 234 Y HA 0.480 5.030 4.550 0.000 0.000 0.256 234 Y C 1.465 177.378 175.900 0.022 0.000 1.112 234 Y CA -0.280 57.830 58.100 0.017 0.000 1.240 234 Y CB 0.153 38.625 38.460 0.019 0.000 1.337 234 Y HN 0.089 nan 8.280 nan 0.000 0.559 235 G N 0.529 109.397 108.800 0.113 0.000 2.159 235 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 235 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 235 G C 0.262 175.223 174.900 0.101 0.000 0.977 235 G CA 0.427 45.578 45.100 0.085 0.000 0.652 235 G HN 0.240 nan 8.290 nan 0.000 0.531 236 T N 1.651 116.288 114.554 0.138 0.000 2.867 236 T HA 0.366 4.716 4.350 0.000 0.000 0.297 236 T C 0.546 175.356 174.700 0.184 0.000 0.989 236 T CA 0.482 62.684 62.100 0.169 0.000 1.159 236 T CB 0.842 69.846 68.868 0.227 0.000 0.928 236 T HN 0.356 nan 8.240 nan 0.000 0.538 237 K N 3.080 123.586 120.400 0.177 0.000 2.240 237 K HA 0.342 4.662 4.320 0.000 0.000 0.271 237 K C -1.013 175.736 176.600 0.249 0.000 1.018 237 K CA -0.551 55.838 56.287 0.171 0.000 0.874 237 K CB 0.890 33.443 32.500 0.087 0.000 1.098 237 K HN 0.481 nan 8.250 nan 0.000 0.458 238 Y N 0.770 121.080 120.300 0.017 0.000 2.457 238 Y HA 0.209 4.759 4.550 0.000 0.000 0.333 238 Y C 0.990 176.909 175.900 0.033 0.000 1.119 238 Y CA -0.682 57.426 58.100 0.014 0.000 1.143 238 Y CB 1.809 40.269 38.460 -0.000 0.000 1.230 238 Y HN 0.612 nan 8.280 nan 0.000 0.469 239 T N -0.270 114.337 114.554 0.089 0.000 2.937 239 T HA 0.799 5.149 4.350 0.000 0.000 0.283 239 T C -1.264 173.478 174.700 0.070 0.000 1.012 239 T CA -0.639 61.462 62.100 0.001 0.000 0.997 239 T CB 1.793 70.576 68.868 -0.141 0.000 1.136 239 T HN 0.570 nan 8.240 nan 0.000 0.551 240 Y N -2.680 117.594 120.300 -0.043 0.000 2.656 240 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 240 Y C -0.274 175.592 175.900 -0.057 0.000 1.179 240 Y CA -0.762 57.311 58.100 -0.044 0.000 1.050 240 Y CB 1.037 39.493 38.460 -0.006 0.000 1.308 240 Y HN 1.277 nan 8.280 nan 0.000 0.456 241 G N 0.129 108.960 108.800 0.052 0.000 2.359 241 G HA2 0.359 4.320 3.960 0.000 0.000 0.293 241 G HA3 0.359 4.320 3.960 0.000 0.000 0.293 241 G C -3.585 170.845 174.900 -0.784 0.000 1.300 241 G CA -1.203 43.775 45.100 -0.202 0.000 0.888 241 G HN 0.499 nan 8.290 nan 0.000 0.541 242 P HA 0.232 nan 4.420 nan 0.000 0.268 242 P C 1.241 178.257 177.300 -0.473 0.000 1.205 242 P CA 0.756 63.355 63.100 -0.834 0.000 0.771 242 P CB 0.898 32.327 31.700 -0.453 0.000 0.858 243 G N 2.836 111.393 108.800 -0.405 0.000 2.446 243 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 243 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 243 G C 1.517 176.249 174.900 -0.281 0.000 1.168 243 G CA 0.962 45.877 45.100 -0.309 0.000 0.771 243 G HN 0.548 nan 8.290 nan 0.000 0.551 244 A N 0.579 123.224 122.820 -0.292 0.000 1.902 244 A HA -0.047 4.274 4.320 0.000 0.000 0.217 244 A C 2.629 180.098 177.584 -0.191 0.000 1.181 244 A CA 2.889 54.701 52.037 -0.375 0.000 0.623 244 A CB -0.963 17.559 19.000 -0.797 0.000 0.818 244 A HN 0.570 nan 8.150 nan 0.000 0.443 245 T N -4.604 109.898 114.554 -0.086 0.000 3.054 245 T HA 0.010 4.360 4.350 0.000 0.000 0.259 245 T C 1.590 176.254 174.700 -0.061 0.000 1.092 245 T CA 1.548 63.677 62.100 0.049 0.000 1.121 245 T CB -0.289 68.621 68.868 0.070 0.000 0.912 245 T HN 0.271 nan 8.240 nan 0.000 0.489 246 T N 0.799 115.260 114.554 -0.156 0.000 3.035 246 T HA 0.331 4.681 4.350 0.000 0.000 0.259 246 T C 1.370 175.942 174.700 -0.213 0.000 1.078 246 T CA 0.554 62.541 62.100 -0.189 0.000 1.132 246 T CB 0.047 68.773 68.868 -0.237 0.000 0.900 246 T HN 0.326 nan 8.240 nan 0.000 0.480 247 I N -0.747 119.658 120.570 -0.276 0.000 3.685 247 I HA 0.323 4.493 4.170 0.000 0.000 0.258 247 I C -1.520 174.415 176.117 -0.303 0.000 1.135 247 I CA 0.033 61.093 61.300 -0.400 0.000 1.436 247 I CB 1.018 38.594 38.000 -0.707 0.000 1.670 247 I HN 0.231 nan 8.210 nan 0.000 0.424 248 Y N -0.791 119.454 120.300 -0.092 0.000 2.687 248 Y HA 0.623 5.173 4.550 0.000 0.000 0.338 248 Y C -3.139 172.688 175.900 -0.121 0.000 1.189 248 Y CA -3.104 54.952 58.100 -0.074 0.000 1.097 248 Y CB -0.753 37.675 38.460 -0.054 0.000 1.342 248 Y HN -0.098 nan 8.280 nan 0.000 0.461 249 P HA 0.490 nan 4.420 nan 0.000 0.271 249 P C -0.840 176.514 177.300 0.090 0.000 1.216 249 P CA 0.388 63.465 63.100 -0.039 0.000 0.771 249 P CB 1.266 32.904 31.700 -0.104 0.000 0.864 250 A N 2.164 125.034 122.820 0.083 0.000 2.500 250 A HA 0.626 4.946 4.320 0.000 0.000 0.291 250 A C -0.648 177.012 177.584 0.127 0.000 1.048 250 A CA -0.561 51.538 52.037 0.102 0.000 0.791 250 A CB 0.982 20.098 19.000 0.193 0.000 1.309 250 A HN 0.572 nan 8.150 nan 0.000 0.397 251 A N 0.826 123.705 122.820 0.097 0.000 2.264 251 A HA 0.794 5.114 4.320 0.000 0.000 0.304 251 A C 1.356 179.023 177.584 0.138 0.000 1.100 251 A CA 0.331 52.450 52.037 0.138 0.000 0.839 251 A CB 0.279 19.296 19.000 0.028 0.000 1.121 251 A HN 2.843 nan 8.150 nan 0.000 0.496 252 G N -0.461 108.460 108.800 0.201 0.000 2.132 252 G HA2 0.082 4.042 3.960 0.000 0.000 0.234 252 G HA3 0.082 4.042 3.960 0.000 0.000 0.234 252 G C 0.674 175.804 174.900 0.383 0.000 0.989 252 G CA 0.487 45.775 45.100 0.312 0.000 0.676 252 G HN 1.796 nan 8.290 nan 0.000 0.522 253 G N -0.291 108.694 108.800 0.308 0.000 2.448 253 G HA2 0.621 4.581 3.960 0.000 0.000 0.285 253 G HA3 0.621 4.581 3.960 0.000 0.000 0.285 253 G C 1.160 176.116 174.900 0.092 0.000 1.176 253 G CA 0.831 46.063 45.100 0.220 0.000 0.852 253 G HN 1.192 nan 8.290 nan 0.000 0.530 254 S N 0.249 115.806 115.700 -0.238 0.000 2.428 254 S HA -0.136 4.334 4.470 0.000 0.000 0.230 254 S C 1.712 176.186 174.600 -0.210 0.000 1.014 254 S CA 1.532 59.356 58.200 -0.627 0.000 0.957 254 S CB -0.170 62.470 63.200 -0.934 0.000 0.784 254 S HN 0.672 nan 8.310 nan 0.000 0.499 255 D N 2.140 122.557 120.400 0.028 0.000 2.097 255 D HA -0.157 4.483 4.640 0.000 0.000 0.195 255 D C 1.202 177.554 176.300 0.086 0.000 0.989 255 D CA 1.452 55.544 54.000 0.153 0.000 0.827 255 D CB -0.911 39.983 40.800 0.157 0.000 0.966 255 D HN 0.271 nan 8.370 nan 0.000 0.456 256 D N -0.396 120.088 120.400 0.139 0.000 2.117 256 D HA -0.101 4.539 4.640 0.000 0.000 0.198 256 D C 1.684 178.186 176.300 0.337 0.000 0.982 256 D CA 0.661 54.816 54.000 0.258 0.000 0.828 256 D CB -0.671 40.438 40.800 0.515 0.000 0.967 256 D HN 0.383 nan 8.370 nan 0.000 0.464 257 W N 2.015 123.384 121.300 0.115 0.000 2.355 257 W HA -0.122 4.539 4.660 0.000 0.000 0.309 257 W C 2.351 178.862 176.519 -0.013 0.000 1.206 257 W CA 2.321 59.715 57.345 0.083 0.000 1.284 257 W CB -0.416 29.097 29.460 0.088 0.000 1.145 257 W HN -0.045 nan 8.180 nan 0.000 0.502 258 A N -0.705 121.987 122.820 -0.213 0.000 1.902 258 A HA -0.264 4.056 4.320 0.000 0.000 0.217 258 A C 1.903 179.285 177.584 -0.338 0.000 1.181 258 A CA 1.760 53.504 52.037 -0.488 0.000 0.623 258 A CB -1.618 17.041 19.000 -0.569 0.000 0.818 258 A HN 0.583 nan 8.150 nan 0.000 0.443 259 Y N 0.897 121.050 120.300 -0.246 0.000 2.224 259 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 259 Y C 1.620 177.412 175.900 -0.180 0.000 1.146 259 Y CA 1.965 59.939 58.100 -0.210 0.000 1.182 259 Y CB -0.090 38.226 38.460 -0.240 0.000 0.983 259 Y HN 0.324 nan 8.280 nan 0.000 0.524 260 D N -0.424 119.931 120.400 -0.074 0.000 2.310 260 D HA -0.129 4.511 4.640 0.000 0.000 0.212 260 D C 1.685 177.805 176.300 -0.301 0.000 0.965 260 D CA 0.790 54.740 54.000 -0.084 0.000 0.879 260 D CB -0.077 40.782 40.800 0.098 0.000 0.921 260 D HN 0.461 nan 8.370 nan 0.000 0.510 261 Q N -0.709 118.789 119.800 -0.502 0.000 2.451 261 Q HA 0.129 4.469 4.340 0.000 0.000 0.206 261 Q C 1.277 177.058 176.000 -0.365 0.000 0.947 261 Q CA 0.743 56.242 55.803 -0.507 0.000 0.937 261 Q CB 0.902 29.171 28.738 -0.781 0.000 1.025 261 Q HN 0.363 nan 8.270 nan 0.000 0.511 262 G N 0.822 109.385 108.800 -0.396 0.000 2.192 262 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 262 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 262 G C 0.126 174.827 174.900 -0.331 0.000 0.999 262 G CA -0.413 44.475 45.100 -0.354 0.000 0.659 262 G HN 0.285 nan 8.290 nan 0.000 0.503 263 I N 1.736 122.115 120.570 -0.320 0.000 2.347 263 I HA 0.195 4.365 4.170 0.000 0.000 0.294 263 I C 1.483 177.458 176.117 -0.237 0.000 1.090 263 I CA -0.518 60.673 61.300 -0.183 0.000 1.314 263 I CB 1.023 38.982 38.000 -0.068 0.000 1.423 263 I HN -0.126 nan 8.210 nan 0.000 0.503 264 K N 4.792 125.010 120.400 -0.304 0.000 2.296 264 K HA -0.001 4.319 4.320 0.000 0.000 0.200 264 K C -0.337 175.970 176.600 -0.489 0.000 1.048 264 K CA 0.909 56.917 56.287 -0.465 0.000 0.966 264 K CB -0.026 32.099 32.500 -0.624 0.000 0.754 264 K HN 0.418 nan 8.250 nan 0.000 0.466 265 Y N 0.066 120.386 120.300 0.034 0.000 2.587 265 Y HA 0.289 4.839 4.550 0.000 0.000 0.328 265 Y C -0.055 175.791 175.900 -0.091 0.000 0.980 265 Y CA -0.774 57.287 58.100 -0.064 0.000 1.272 265 Y CB 1.510 40.040 38.460 0.118 0.000 1.094 265 Y HN -0.279 nan 8.280 nan 0.000 0.503 266 S N 4.466 120.009 115.700 -0.261 0.000 2.647 266 S HA 0.795 5.265 4.470 0.000 0.000 0.300 266 S C -1.476 172.924 174.600 -0.333 0.000 1.129 266 S CA -0.417 57.754 58.200 -0.048 0.000 1.029 266 S CB 0.159 63.429 63.200 0.117 0.000 1.007 266 S HN 0.345 nan 8.310 nan 0.000 0.484 267 F N 1.834 121.937 119.950 0.255 0.000 2.556 267 F HA 0.435 4.962 4.527 0.000 0.000 0.314 267 F C 0.470 176.384 175.800 0.190 0.000 1.106 267 F CA -0.626 57.487 58.000 0.188 0.000 0.911 267 F CB 2.367 41.492 39.000 0.208 0.000 1.190 267 F HN 0.290 nan 8.300 nan 0.000 0.448 268 T N 3.632 118.354 114.554 0.281 0.000 2.744 268 T HA 0.456 4.806 4.350 0.000 0.000 0.291 268 T C -0.791 174.014 174.700 0.175 0.000 0.957 268 T CA -0.224 61.998 62.100 0.204 0.000 1.002 268 T CB 0.055 68.927 68.868 0.006 0.000 0.919 268 T HN 0.146 nan 8.240 nan 0.000 0.468 269 F N 2.650 122.672 119.950 0.120 0.000 2.408 269 F HA 0.353 4.880 4.527 0.000 0.000 0.344 269 F C 0.948 176.824 175.800 0.128 0.000 1.112 269 F CA -0.886 57.182 58.000 0.113 0.000 1.096 269 F CB 1.132 40.159 39.000 0.046 0.000 1.129 269 F HN 0.338 nan 8.300 nan 0.000 0.486 270 E N 5.318 125.636 120.200 0.198 0.000 2.114 270 E HA 0.331 4.681 4.350 0.000 0.000 0.266 270 E C -0.137 176.523 176.600 0.100 0.000 0.896 270 E CA -0.245 56.230 56.400 0.125 0.000 0.750 270 E CB 1.546 31.220 29.700 -0.042 0.000 1.121 270 E HN 0.540 nan 8.360 nan 0.000 0.413 271 L N 1.509 122.852 121.223 0.200 0.000 2.682 271 L HA 0.391 4.732 4.340 0.000 0.000 0.209 271 L C 1.278 178.225 176.870 0.128 0.000 1.195 271 L CA -0.798 54.172 54.840 0.217 0.000 0.869 271 L CB 0.174 42.363 42.059 0.216 0.000 1.599 271 L HN 0.252 nan 8.230 nan 0.000 0.518 272 R N 0.359 120.951 120.500 0.154 0.000 2.784 272 R HA 0.015 4.355 4.340 0.000 0.000 0.266 272 R C -0.662 175.711 176.300 0.122 0.000 1.044 272 R CA -0.259 55.907 56.100 0.109 0.000 1.151 272 R CB 0.224 30.592 30.300 0.114 0.000 1.037 272 R HN 0.616 nan 8.270 nan 0.000 0.478 273 D N 0.579 121.000 120.400 0.034 0.000 2.443 273 D HA 0.109 4.750 4.640 0.000 0.000 0.249 273 D C 0.008 176.321 176.300 0.022 0.000 1.218 273 D CA -0.316 53.690 54.000 0.009 0.000 1.108 273 D CB 0.253 41.052 40.800 -0.002 0.000 1.197 273 D HN 0.266 nan 8.370 nan 0.000 0.600 274 K N -1.427 118.959 120.400 -0.023 0.000 2.455 274 K HA 0.469 4.789 4.320 0.000 0.000 0.206 274 K C 0.324 176.924 176.600 -0.001 0.000 1.027 274 K CA 0.190 56.496 56.287 0.032 0.000 1.113 274 K CB 1.295 33.785 32.500 -0.016 0.000 0.850 274 K HN 0.618 nan 8.250 nan 0.000 0.503 275 G N 1.427 110.081 108.800 -0.243 0.000 2.367 275 G HA2 -0.230 3.730 3.960 0.000 0.000 0.181 275 G HA3 -0.230 3.730 3.960 0.000 0.000 0.181 275 G C 0.850 175.534 174.900 -0.359 0.000 1.000 275 G CA 0.027 44.913 45.100 -0.356 0.000 0.693 275 G HN 0.234 nan 8.290 nan 0.000 0.480 276 R N -0.395 119.918 120.500 -0.313 0.000 2.083 276 R HA -0.004 4.336 4.340 0.000 0.000 0.237 276 R C 1.941 177.896 176.300 -0.574 0.000 1.137 276 R CA 2.256 58.108 56.100 -0.414 0.000 0.951 276 R CB -0.228 29.814 30.300 -0.430 0.000 0.851 276 R HN 0.518 nan 8.270 nan 0.000 0.434 277 Y N -1.090 119.061 120.300 -0.248 0.000 2.498 277 Y HA 0.282 4.832 4.550 0.000 0.000 0.259 277 Y C 1.538 177.208 175.900 -0.384 0.000 1.086 277 Y CA 0.157 58.116 58.100 -0.235 0.000 1.287 277 Y CB 0.779 39.148 38.460 -0.152 0.000 1.146 277 Y HN 0.438 nan 8.280 nan 0.000 0.523 278 G N 1.218 109.663 108.800 -0.591 0.000 2.591 278 G HA2 -0.393 3.567 3.960 0.000 0.000 0.298 278 G HA3 -0.393 3.567 3.960 0.000 0.000 0.298 278 G C 0.620 175.089 174.900 -0.719 0.000 1.195 278 G CA 0.764 45.056 45.100 -1.347 0.000 0.989 278 G HN 0.204 nan 8.290 nan 0.000 0.551 279 F N 0.702 120.576 119.950 -0.127 0.000 2.407 279 F HA 0.270 4.797 4.527 0.000 0.000 0.299 279 F C 2.094 177.816 175.800 -0.129 0.000 1.097 279 F CA 0.650 58.659 58.000 0.015 0.000 1.422 279 F CB 0.054 39.075 39.000 0.035 0.000 1.067 279 F HN 0.137 nan 8.300 nan 0.000 0.539 280 I N 1.997 122.566 120.570 -0.002 0.000 2.664 280 I HA 0.094 4.264 4.170 0.000 0.000 0.291 280 I C -0.058 176.046 176.117 -0.022 0.000 1.120 280 I CA -0.536 60.712 61.300 -0.086 0.000 1.503 280 I CB -1.363 36.593 38.000 -0.074 0.000 1.506 280 I HN -0.071 nan 8.210 nan 0.000 0.621 281 L N 5.416 126.653 121.223 0.023 0.000 2.462 281 L HA 0.303 4.643 4.340 0.000 0.000 0.272 281 L C -2.038 174.864 176.870 0.054 0.000 1.166 281 L CA -0.905 53.958 54.840 0.037 0.000 0.880 281 L CB 0.119 42.267 42.059 0.148 0.000 1.142 281 L HN 0.097 nan 8.230 nan 0.000 0.473 282 P HA 0.025 nan 4.420 nan 0.000 0.266 282 P C 0.080 177.365 177.300 -0.025 0.000 1.195 282 P CA 0.040 63.040 63.100 -0.166 0.000 0.768 282 P CB 0.465 31.922 31.700 -0.405 0.000 0.838 283 E N 1.009 121.198 120.200 -0.020 0.000 2.209 283 E HA -0.173 4.177 4.350 0.000 0.000 0.196 283 E C 1.634 178.155 176.600 -0.132 0.000 0.993 283 E CA 1.544 57.839 56.400 -0.175 0.000 0.819 283 E CB -0.211 29.384 29.700 -0.175 0.000 0.745 283 E HN 0.539 nan 8.360 nan 0.000 0.477 284 S N 0.447 116.086 115.700 -0.101 0.000 2.500 284 S HA -0.156 4.315 4.470 0.000 0.000 0.239 284 S C 1.679 176.221 174.600 -0.098 0.000 0.989 284 S CA 0.775 58.922 58.200 -0.089 0.000 0.951 284 S CB -0.003 63.145 63.200 -0.086 0.000 0.759 284 S HN 0.252 nan 8.310 nan 0.000 0.523 285 Q N -0.150 119.591 119.800 -0.099 0.000 2.282 285 Q HA 0.366 4.706 4.340 0.000 0.000 0.206 285 Q C 1.579 177.531 176.000 -0.081 0.000 0.878 285 Q CA -0.090 55.658 55.803 -0.091 0.000 0.944 285 Q CB -0.067 28.631 28.738 -0.067 0.000 1.100 285 Q HN 0.587 nan 8.270 nan 0.000 0.509 286 I N 1.154 121.672 120.570 -0.086 0.000 2.127 286 I HA -0.359 3.811 4.170 0.000 0.000 0.241 286 I C 2.737 178.706 176.117 -0.248 0.000 1.075 286 I CA 1.442 62.686 61.300 -0.094 0.000 1.334 286 I CB -0.328 37.607 38.000 -0.110 0.000 1.040 286 I HN 0.322 nan 8.210 nan 0.000 0.405 287 Q N 1.493 121.140 119.800 -0.254 0.000 2.030 287 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 287 Q C 2.277 178.041 176.000 -0.394 0.000 0.986 287 Q CA 2.410 57.939 55.803 -0.457 0.000 0.843 287 Q CB -0.167 28.547 28.738 -0.041 0.000 0.904 287 Q HN 0.535 nan 8.270 nan 0.000 0.420 288 A N 0.185 122.876 122.820 -0.214 0.000 1.898 288 A HA -0.126 4.194 4.320 0.000 0.000 0.216 288 A C 2.296 179.873 177.584 -0.011 0.000 1.181 288 A CA 1.895 53.843 52.037 -0.148 0.000 0.620 288 A CB -0.899 17.806 19.000 -0.492 0.000 0.819 288 A HN 0.533 nan 8.150 nan 0.000 0.442 289 T N -0.674 113.834 114.554 -0.076 0.000 2.708 289 T HA -0.197 4.153 4.350 0.000 0.000 0.266 289 T C 1.928 176.601 174.700 -0.044 0.000 1.037 289 T CA 1.685 63.785 62.100 0.000 0.000 1.146 289 T CB -0.677 68.211 68.868 0.035 0.000 0.865 289 T HN 0.569 nan 8.240 nan 0.000 0.435 290 C N 1.374 120.543 119.300 -0.219 0.000 2.446 290 C HA -0.022 4.439 4.460 0.000 0.000 0.277 290 C C 2.790 177.667 174.990 -0.189 0.000 1.275 290 C CA 0.378 59.247 59.018 -0.247 0.000 1.727 290 C CB -1.003 26.134 27.740 -1.005 0.000 2.010 290 C HN 0.626 nan 8.230 nan 0.000 0.486 291 E N 0.903 120.951 120.200 -0.254 0.000 2.077 291 E HA -0.224 4.126 4.350 0.000 0.000 0.193 291 E C 2.238 178.893 176.600 0.093 0.000 0.989 291 E CA 1.538 57.971 56.400 0.056 0.000 0.800 291 E CB -0.303 29.494 29.700 0.162 0.000 0.746 291 E HN 0.801 nan 8.360 nan 0.000 0.452 292 E N 0.526 120.774 120.200 0.080 0.000 2.106 292 E HA -0.131 4.219 4.350 0.000 0.000 0.192 292 E C 1.837 178.423 176.600 -0.022 0.000 0.984 292 E CA 1.396 57.806 56.400 0.017 0.000 0.806 292 E CB -0.288 29.454 29.700 0.069 0.000 0.750 292 E HN 0.006 nan 8.360 nan 0.000 0.458 293 T N 1.305 115.840 114.554 -0.032 0.000 2.788 293 T HA -0.098 4.253 4.350 0.000 0.000 0.268 293 T C 1.838 176.539 174.700 0.001 0.000 1.044 293 T CA 1.408 63.413 62.100 -0.158 0.000 1.139 293 T CB -0.102 68.457 68.868 -0.515 0.000 0.867 293 T HN 0.131 nan 8.240 nan 0.000 0.454 294 M N 0.890 120.650 119.600 0.267 0.000 2.144 294 M HA -0.027 4.454 4.480 0.000 0.000 0.260 294 M C 2.221 178.659 176.300 0.230 0.000 1.067 294 M CA 1.362 56.890 55.300 0.380 0.000 1.095 294 M CB -1.258 31.572 32.600 0.382 0.000 1.365 294 M HN 0.298 nan 8.290 nan 0.000 0.406 295 L N -0.862 120.440 121.223 0.132 0.000 2.093 295 L HA -0.152 4.188 4.340 0.000 0.000 0.208 295 L C 2.666 179.602 176.870 0.109 0.000 1.085 295 L CA 1.130 56.032 54.840 0.103 0.000 0.755 295 L CB -0.939 41.135 42.059 0.024 0.000 0.904 295 L HN 0.258 nan 8.230 nan 0.000 0.435 296 A N 0.191 123.039 122.820 0.047 0.000 1.897 296 A HA -0.124 4.196 4.320 0.000 0.000 0.215 296 A C 2.158 179.823 177.584 0.135 0.000 1.181 296 A CA 1.006 53.077 52.037 0.056 0.000 0.620 296 A CB -0.350 18.674 19.000 0.039 0.000 0.821 296 A HN 0.232 nan 8.150 nan 0.000 0.443 297 I N 0.094 120.708 120.570 0.073 0.000 2.226 297 I HA -0.206 3.964 4.170 0.000 0.000 0.245 297 I C 2.158 178.382 176.117 0.178 0.000 1.100 297 I CA 1.584 62.917 61.300 0.055 0.000 1.374 297 I CB -1.092 36.944 38.000 0.059 0.000 1.057 297 I HN 0.373 nan 8.210 nan 0.000 0.413 298 K N -0.399 120.159 120.400 0.263 0.000 2.155 298 K HA -0.198 4.122 4.320 0.000 0.000 0.203 298 K C 2.193 178.959 176.600 0.277 0.000 1.052 298 K CA 1.066 57.568 56.287 0.359 0.000 0.948 298 K CB -0.260 32.513 32.500 0.455 0.000 0.728 298 K HN 0.210 nan 8.250 nan 0.000 0.448 299 Y N 1.280 121.650 120.300 0.118 0.000 2.163 299 Y HA -0.255 4.296 4.550 0.000 0.000 0.288 299 Y C 2.029 177.961 175.900 0.053 0.000 1.136 299 Y CA 1.140 59.282 58.100 0.069 0.000 1.147 299 Y CB -0.101 38.359 38.460 0.001 0.000 0.987 299 Y HN -0.256 nan 8.280 nan 0.000 0.509 300 V N -0.536 119.493 119.914 0.192 0.000 2.343 300 V HA -0.338 3.782 4.120 0.000 0.000 0.247 300 V C 2.229 178.341 176.094 0.029 0.000 1.051 300 V CA 2.430 64.785 62.300 0.092 0.000 1.036 300 V CB -1.065 30.818 31.823 0.101 0.000 0.654 300 V HN 0.480 nan 8.190 nan 0.000 0.451 301 T N 0.152 114.690 114.554 -0.025 0.000 2.746 301 T HA -0.217 4.133 4.350 0.000 0.000 0.267 301 T C 1.835 176.346 174.700 -0.315 0.000 1.039 301 T CA 1.955 63.926 62.100 -0.215 0.000 1.142 301 T CB -0.457 68.153 68.868 -0.429 0.000 0.866 301 T HN 0.552 nan 8.240 nan 0.000 0.444 302 N N 0.208 118.785 118.700 -0.205 0.000 2.166 302 N HA -0.128 4.612 4.740 0.000 0.000 0.186 302 N C 1.617 177.117 175.510 -0.016 0.000 1.019 302 N CA 1.133 54.207 53.050 0.039 0.000 0.856 302 N CB -0.384 38.199 38.487 0.160 0.000 0.993 302 N HN 0.515 nan 8.380 nan 0.000 0.426 303 Y N 0.187 120.368 120.300 -0.198 0.000 2.145 303 Y HA -0.142 4.409 4.550 0.000 0.000 0.286 303 Y C 2.068 177.917 175.900 -0.085 0.000 1.145 303 Y CA 1.529 59.536 58.100 -0.154 0.000 1.148 303 Y CB -0.333 37.969 38.460 -0.264 0.000 0.981 303 Y HN -0.052 nan 8.280 nan 0.000 0.507 304 V N 0.111 120.021 119.914 -0.005 0.000 2.407 304 V HA -0.290 3.831 4.120 0.000 0.000 0.248 304 V C 2.296 178.373 176.094 -0.028 0.000 1.055 304 V CA 1.691 63.937 62.300 -0.090 0.000 1.049 304 V CB -0.830 30.956 31.823 -0.061 0.000 0.662 304 V HN 0.445 nan 8.190 nan 0.000 0.455 305 L N 1.340 122.538 121.223 -0.042 0.000 2.131 305 L HA -0.023 4.317 4.340 0.000 0.000 0.210 305 L C 2.171 179.019 176.870 -0.037 0.000 1.092 305 L CA 2.231 57.061 54.840 -0.018 0.000 0.759 305 L CB -1.019 41.058 42.059 0.031 0.000 0.903 305 L HN 0.301 nan 8.230 nan 0.000 0.435 306 G N -3.035 105.716 108.800 -0.080 0.000 2.985 306 G HA2 -0.100 3.861 3.960 0.000 0.000 0.209 306 G HA3 -0.100 3.861 3.960 0.000 0.000 0.209 306 G C -0.082 174.544 174.900 -0.458 0.000 1.165 306 G CA 0.107 45.071 45.100 -0.226 0.000 0.776 306 G HN 0.575 nan 8.290 nan 0.000 0.541 307 H N -0.540 118.413 119.070 -0.195 0.000 2.624 307 H HA 0.412 4.968 4.556 0.000 0.000 0.233 307 H C 0.242 175.587 175.328 0.029 0.000 1.376 307 H CA -0.587 55.398 56.048 -0.105 0.000 1.137 307 H CB 0.290 29.957 29.762 -0.157 0.000 1.867 307 H HN 0.070 nan 8.280 nan 0.000 0.547 308 L N 0.000 121.262 121.223 0.066 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.887 54.840 0.079 0.000 0.813 308 L CB 0.000 42.082 42.059 0.039 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502