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 2v8t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFLRIDRLQI ELPMPKEQDP NAAAAVQALL GGRFGEMSTL MNYMYQSFNF DATA SEQUENCE RGKKALKPYY DLIANIATEE LGHIELVAAT INSLLAKNPG KDLEEGVDPA DATA SEQUENCE STPLGFAKDV RNAAHFIAGG ANSLVMGAMG EHWNGEYVFT SGNLILDLLH DATA SEQUENCE NFFLEVAART HKLRVYEMTD NPVAREMIGY LLVRGGVHAA AYGKALESLT DATA SEQUENCE GVEMTKMLPI PKIDNSKIPE AKKYMDLGFH RNLYRFSPED YRDLGLIWKG DATA SEQUENCE ASPEDGTEVV VVDGPPTGGP VFDAGHDAAE FAPEFHPGEL YEIAKKLYEK DATA SEQUENCE AK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.031 176.300 -0.449 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 F N 1.021 121.004 119.950 0.054 0.000 2.613 2 F HA 0.819 5.357 4.527 0.017 0.000 0.314 2 F C -0.881 174.944 175.800 0.042 0.000 1.075 2 F CA -0.664 57.369 58.000 0.055 0.000 0.945 2 F CB 1.671 40.699 39.000 0.046 0.000 1.310 2 F HN 0.276 nan 8.300 nan 0.000 0.467 3 L N 1.324 122.676 121.223 0.216 0.000 2.323 3 L HA 0.704 5.054 4.340 0.016 0.000 0.265 3 L C -0.711 176.244 176.870 0.141 0.000 1.012 3 L CA -1.003 53.921 54.840 0.140 0.000 0.820 3 L CB 2.554 44.667 42.059 0.091 0.000 1.334 3 L HN 0.565 nan 8.230 nan 0.000 0.427 4 R N 1.165 121.723 120.500 0.097 0.000 2.670 4 R HA 0.715 5.065 4.340 0.016 0.000 0.289 4 R C -1.571 174.766 176.300 0.062 0.000 0.965 4 R CA -0.548 55.598 56.100 0.076 0.000 0.899 4 R CB 1.740 32.074 30.300 0.056 0.000 1.173 4 R HN 0.570 nan 8.270 nan 0.000 0.456 5 I N 2.553 123.159 120.570 0.060 0.000 2.378 5 I HA 0.155 4.334 4.170 0.016 0.000 0.291 5 I C -0.406 175.733 176.117 0.037 0.000 0.992 5 I CA -0.609 60.719 61.300 0.048 0.000 1.154 5 I CB 1.964 39.997 38.000 0.055 0.000 1.315 5 I HN 0.594 nan 8.210 nan 0.000 0.448 6 D N 6.814 127.231 120.400 0.028 0.000 2.801 6 D HA 0.203 4.852 4.640 0.016 0.000 0.232 6 D C -0.439 175.872 176.300 0.019 0.000 1.128 6 D CA 0.174 54.188 54.000 0.023 0.000 1.003 6 D CB 0.045 40.857 40.800 0.020 0.000 1.110 6 D HN 0.351 nan 8.370 nan 0.000 0.477 7 R N 0.952 121.464 120.500 0.020 0.000 2.626 7 R HA 0.397 4.747 4.340 0.016 0.000 0.274 7 R C -0.562 175.746 176.300 0.013 0.000 1.031 7 R CA -0.899 55.209 56.100 0.013 0.000 0.898 7 R CB 1.532 31.835 30.300 0.005 0.000 1.222 7 R HN 0.123 nan 8.270 nan 0.000 0.455 8 L N 2.000 123.226 121.223 0.005 0.000 2.464 8 L HA 0.108 4.457 4.340 0.016 0.000 0.264 8 L C 1.885 178.732 176.870 -0.038 0.000 1.199 8 L CA 0.126 54.962 54.840 -0.007 0.000 0.818 8 L CB 0.641 42.693 42.059 -0.012 0.000 1.102 8 L HN 0.720 nan 8.230 nan 0.000 0.473 9 Q N 1.337 121.112 119.800 -0.042 0.000 2.226 9 Q HA -0.068 4.282 4.340 0.016 0.000 0.204 9 Q C 0.091 175.936 176.000 -0.258 0.000 0.975 9 Q CA 1.080 56.837 55.803 -0.076 0.000 0.866 9 Q CB 0.199 28.973 28.738 0.060 0.000 0.915 9 Q HN 0.607 nan 8.270 nan 0.000 0.440 10 I N -3.638 116.743 120.570 -0.316 0.000 3.074 10 I HA 0.448 4.628 4.170 0.016 0.000 0.310 10 I C -0.786 175.236 176.117 -0.158 0.000 1.153 10 I CA -1.347 59.743 61.300 -0.350 0.000 0.993 10 I CB 1.889 39.493 38.000 -0.661 0.000 1.237 10 I HN -0.220 nan 8.210 nan 0.000 0.443 11 E N 2.890 123.041 120.200 -0.082 0.000 2.376 11 E HA 0.342 4.702 4.350 0.016 0.000 0.266 11 E C -1.375 175.216 176.600 -0.015 0.000 1.009 11 E CA -0.310 56.077 56.400 -0.022 0.000 0.902 11 E CB 0.823 30.531 29.700 0.014 0.000 0.972 11 E HN 0.484 nan 8.360 nan 0.000 0.439 12 L N 6.147 127.363 121.223 -0.011 0.000 2.331 12 L HA 0.508 4.857 4.340 0.016 0.000 0.275 12 L C -1.853 175.016 176.870 -0.002 0.000 1.022 12 L CA -2.200 52.630 54.840 -0.017 0.000 0.812 12 L CB 1.389 43.411 42.059 -0.061 0.000 1.257 12 L HN 0.578 nan 8.230 nan 0.000 0.435 13 P HA 0.136 nan 4.420 nan 0.000 0.274 13 P C -0.651 176.642 177.300 -0.011 0.000 1.237 13 P CA -0.719 62.381 63.100 -0.000 0.000 0.793 13 P CB 0.694 32.392 31.700 -0.003 0.000 0.977 14 M N 3.429 123.039 119.600 0.017 0.000 2.238 14 M HA 0.233 4.723 4.480 0.016 0.000 0.350 14 M C -2.303 173.999 176.300 0.002 0.000 1.321 14 M CA -1.792 53.532 55.300 0.040 0.000 1.097 14 M CB -0.379 32.252 32.600 0.052 0.000 1.713 14 M HN 0.149 nan 8.290 nan 0.000 0.455 15 P HA 0.158 nan 4.420 nan 0.000 0.275 15 P C -1.083 176.222 177.300 0.008 0.000 1.228 15 P CA 0.022 63.107 63.100 -0.025 0.000 0.786 15 P CB 0.687 32.355 31.700 -0.053 0.000 0.927 16 K N 0.365 120.760 120.400 -0.009 0.000 2.399 16 K HA 0.108 4.438 4.320 0.016 0.000 0.196 16 K C 0.591 177.180 176.600 -0.019 0.000 1.103 16 K CA 0.299 56.580 56.287 -0.009 0.000 0.986 16 K CB 0.630 33.121 32.500 -0.015 0.000 0.952 16 K HN 0.628 nan 8.250 nan 0.000 0.541 17 E N 0.601 120.785 120.200 -0.027 0.000 2.375 17 E HA 0.126 4.486 4.350 0.016 0.000 0.280 17 E C -1.433 175.142 176.600 -0.042 0.000 0.972 17 E CA -0.841 55.535 56.400 -0.040 0.000 0.782 17 E CB 1.130 30.801 29.700 -0.048 0.000 1.229 17 E HN -0.108 nan 8.360 nan 0.000 0.439 18 Q N 1.242 121.007 119.800 -0.057 0.000 2.337 18 Q HA 0.050 4.399 4.340 0.016 0.000 0.270 18 Q C -1.032 174.942 176.000 -0.043 0.000 1.002 18 Q CA 0.451 56.226 55.803 -0.046 0.000 0.888 18 Q CB 0.646 29.331 28.738 -0.089 0.000 1.222 18 Q HN 0.510 nan 8.270 nan 0.000 0.400 19 D N 5.132 125.534 120.400 0.002 0.000 2.429 19 D HA 0.253 4.902 4.640 0.016 0.000 0.255 19 D C -2.277 174.072 176.300 0.081 0.000 1.257 19 D CA -1.877 52.134 54.000 0.019 0.000 0.890 19 D CB 1.385 42.182 40.800 -0.005 0.000 1.267 19 D HN 0.292 nan 8.370 nan 0.000 0.521 20 P HA -0.087 nan 4.420 nan 0.000 0.215 20 P C 1.130 178.564 177.300 0.223 0.000 1.157 20 P CA 0.919 64.195 63.100 0.293 0.000 0.868 20 P CB 0.459 32.431 31.700 0.452 0.000 0.788 21 N N -0.738 118.055 118.700 0.155 0.000 2.244 21 N HA -0.080 4.669 4.740 0.016 0.000 0.183 21 N C 1.675 177.236 175.510 0.085 0.000 1.016 21 N CA 1.343 54.463 53.050 0.116 0.000 0.866 21 N CB -0.976 37.558 38.487 0.079 0.000 0.980 21 N HN 0.055 nan 8.380 nan 0.000 0.430 22 A N 0.958 123.814 122.820 0.060 0.000 1.902 22 A HA 0.007 4.337 4.320 0.016 0.000 0.217 22 A C 2.352 179.965 177.584 0.049 0.000 1.181 22 A CA 1.871 53.928 52.037 0.033 0.000 0.623 22 A CB -0.871 18.131 19.000 0.004 0.000 0.818 22 A HN 0.293 nan 8.150 nan 0.000 0.443 23 A N -0.102 122.758 122.820 0.066 0.000 1.908 23 A HA 0.120 4.450 4.320 0.016 0.000 0.218 23 A C 2.496 180.193 177.584 0.187 0.000 1.181 23 A CA 2.180 54.259 52.037 0.070 0.000 0.627 23 A CB -1.011 17.975 19.000 -0.022 0.000 0.818 23 A HN 1.098 nan 8.150 nan 0.000 0.445 24 A N -0.304 122.653 122.820 0.227 0.000 1.933 24 A HA 0.173 4.503 4.320 0.016 0.000 0.218 24 A C 2.466 180.104 177.584 0.090 0.000 1.175 24 A CA 2.033 54.172 52.037 0.170 0.000 0.628 24 A CB -0.876 18.192 19.000 0.114 0.000 0.814 24 A HN 1.018 nan 8.150 nan 0.000 0.444 25 A N -0.598 122.265 122.820 0.071 0.000 1.897 25 A HA 0.042 4.372 4.320 0.016 0.000 0.215 25 A C 2.142 179.756 177.584 0.050 0.000 1.181 25 A CA 1.588 53.651 52.037 0.044 0.000 0.620 25 A CB -0.879 18.138 19.000 0.028 0.000 0.821 25 A HN 0.400 nan 8.150 nan 0.000 0.443 26 V N 0.453 120.400 119.914 0.055 0.000 2.594 26 V HA -0.259 3.870 4.120 0.016 0.000 0.253 26 V C 2.568 178.702 176.094 0.066 0.000 1.069 26 V CA 1.807 64.138 62.300 0.051 0.000 1.082 26 V CB -0.810 31.031 31.823 0.030 0.000 0.680 26 V HN 0.536 nan 8.190 nan 0.000 0.469 27 Q N 0.044 119.896 119.800 0.086 0.000 2.197 27 Q HA -0.230 4.119 4.340 0.016 0.000 0.207 27 Q C 2.494 178.544 176.000 0.083 0.000 0.984 27 Q CA 1.857 57.713 55.803 0.089 0.000 0.869 27 Q CB -0.574 28.216 28.738 0.087 0.000 0.906 27 Q HN 0.687 nan 8.270 nan 0.000 0.426 28 A N 0.880 123.748 122.820 0.080 0.000 1.986 28 A HA -0.158 4.172 4.320 0.016 0.000 0.220 28 A C 2.065 179.730 177.584 0.136 0.000 1.171 28 A CA 1.164 53.265 52.037 0.106 0.000 0.640 28 A CB -0.622 18.432 19.000 0.090 0.000 0.811 28 A HN 0.364 nan 8.150 nan 0.000 0.451 29 L N -1.359 119.930 121.223 0.109 0.000 2.552 29 L HA 0.024 4.374 4.340 0.016 0.000 0.227 29 L C 2.149 179.063 176.870 0.074 0.000 1.146 29 L CA 0.122 55.021 54.840 0.099 0.000 0.858 29 L CB -0.289 41.816 42.059 0.076 0.000 0.969 29 L HN 0.417 nan 8.230 nan 0.000 0.451 30 L N -0.347 120.920 121.223 0.072 0.000 2.416 30 L HA 0.331 4.681 4.340 0.016 0.000 0.188 30 L C 1.869 178.776 176.870 0.061 0.000 1.145 30 L CA 1.587 56.454 54.840 0.046 0.000 0.826 30 L CB -0.604 41.480 42.059 0.041 0.000 1.064 30 L HN -0.038 nan 8.230 nan 0.000 0.490 31 G N -0.713 108.165 108.800 0.129 0.000 3.324 31 G HA2 0.336 4.306 3.960 0.016 0.000 0.251 31 G HA3 0.336 4.306 3.960 0.016 0.000 0.251 31 G C 0.604 175.737 174.900 0.387 0.000 1.072 31 G CA 0.299 45.559 45.100 0.267 0.000 0.787 31 G HN 0.587 nan 8.290 nan 0.000 0.537 32 G N -0.322 108.611 108.800 0.220 0.000 2.651 32 G HA2 0.274 4.244 3.960 0.016 0.000 0.260 32 G HA3 0.274 4.244 3.960 0.016 0.000 0.260 32 G C 0.924 175.755 174.900 -0.114 0.000 1.216 32 G CA -0.470 44.701 45.100 0.118 0.000 0.913 32 G HN 0.216 nan 8.290 nan 0.000 0.535 33 R N -0.881 119.289 120.500 -0.549 0.000 2.117 33 R HA -0.083 4.267 4.340 0.016 0.000 0.243 33 R C 0.913 176.593 176.300 -1.032 0.000 1.143 33 R CA 1.495 56.771 56.100 -1.374 0.000 0.968 33 R CB -0.221 29.280 30.300 -1.331 0.000 0.863 33 R HN 0.448 nan 8.270 nan 0.000 0.444 34 F N -0.371 119.421 119.950 -0.263 0.000 2.772 34 F HA 0.376 4.911 4.527 0.014 0.000 0.302 34 F C 0.985 176.705 175.800 -0.134 0.000 1.136 34 F CA -0.244 57.587 58.000 -0.282 0.000 1.322 34 F CB 0.626 39.260 39.000 -0.610 0.000 0.967 34 F HN 0.006 nan 8.300 nan 0.000 0.513 35 G N -0.207 108.631 108.800 0.063 0.000 2.563 35 G HA2 0.150 4.120 3.960 0.016 0.000 0.283 35 G HA3 0.150 4.120 3.960 0.016 0.000 0.283 35 G C 0.868 175.797 174.900 0.050 0.000 1.309 35 G CA -0.274 44.877 45.100 0.085 0.000 1.022 35 G HN 0.080 nan 8.290 nan 0.000 0.501 36 E N -0.288 119.928 120.200 0.027 0.000 2.204 36 E HA -0.093 4.267 4.350 0.016 0.000 0.194 36 E C 2.593 179.133 176.600 -0.102 0.000 0.989 36 E CA 0.514 56.914 56.400 -0.001 0.000 0.824 36 E CB -0.182 29.538 29.700 0.034 0.000 0.756 36 E HN 0.350 nan 8.360 nan 0.000 0.477 37 M N 0.583 120.074 119.600 -0.181 0.000 2.149 37 M HA -0.111 4.378 4.480 0.016 0.000 0.261 37 M C 2.222 178.340 176.300 -0.304 0.000 1.064 37 M CA 1.141 56.157 55.300 -0.473 0.000 1.102 37 M CB -0.758 31.237 32.600 -1.008 0.000 1.369 37 M HN -0.039 nan 8.290 nan 0.000 0.408 38 S N 0.286 116.050 115.700 0.106 0.000 2.355 38 S HA -0.109 4.371 4.470 0.016 0.000 0.222 38 S C 1.947 176.531 174.600 -0.027 0.000 1.031 38 S CA 1.954 60.330 58.200 0.294 0.000 0.993 38 S CB -0.505 62.835 63.200 0.233 0.000 0.859 38 S HN 0.675 nan 8.310 nan 0.000 0.453 39 T N 1.643 116.102 114.554 -0.158 0.000 2.708 39 T HA -0.079 4.281 4.350 0.016 0.000 0.266 39 T C 1.813 176.096 174.700 -0.695 0.000 1.037 39 T CA 1.263 63.056 62.100 -0.511 0.000 1.146 39 T CB -0.784 67.945 68.868 -0.232 0.000 0.865 39 T HN 0.203 nan 8.240 nan 0.000 0.435 40 L N 0.669 121.689 121.223 -0.338 0.000 1.971 40 L HA -0.054 4.296 4.340 0.016 0.000 0.215 40 L C 2.464 179.201 176.870 -0.221 0.000 1.072 40 L CA 2.140 56.819 54.840 -0.269 0.000 0.758 40 L CB -0.785 41.132 42.059 -0.238 0.000 0.889 40 L HN 0.183 nan 8.230 nan 0.000 0.433 41 M N -0.710 118.807 119.600 -0.138 0.000 2.254 41 M HA -0.119 4.370 4.480 0.016 0.000 0.265 41 M C 2.125 178.514 176.300 0.149 0.000 1.066 41 M CA 1.061 56.399 55.300 0.063 0.000 1.123 41 M CB -1.482 31.202 32.600 0.140 0.000 1.388 41 M HN 0.445 nan 8.290 nan 0.000 0.425 42 N N 0.230 118.948 118.700 0.030 0.000 2.043 42 N HA -0.195 4.555 4.740 0.016 0.000 0.193 42 N C 1.675 177.283 175.510 0.164 0.000 1.037 42 N CA 1.622 54.727 53.050 0.092 0.000 0.851 42 N CB -0.226 38.271 38.487 0.016 0.000 1.027 42 N HN 0.328 nan 8.380 nan 0.000 0.422 43 Y N 0.582 120.921 120.300 0.066 0.000 2.314 43 Y HA -0.006 4.555 4.550 0.017 0.000 0.293 43 Y C 2.339 178.182 175.900 -0.094 0.000 1.129 43 Y CA 0.317 58.424 58.100 0.011 0.000 1.201 43 Y CB -0.813 37.641 38.460 -0.011 0.000 0.999 43 Y HN 0.023 nan 8.280 nan 0.000 0.541 44 M N -0.803 118.753 119.600 -0.073 0.000 2.067 44 M HA -0.211 4.279 4.480 0.016 0.000 0.260 44 M C 1.807 177.622 176.300 -0.808 0.000 1.069 44 M CA 1.880 56.907 55.300 -0.456 0.000 1.117 44 M CB -0.998 31.312 32.600 -0.483 0.000 1.334 44 M HN 0.233 nan 8.290 nan 0.000 0.407 45 Y N -0.034 120.035 120.300 -0.386 0.000 2.242 45 Y HA -0.203 4.357 4.550 0.016 0.000 0.291 45 Y C 2.468 178.364 175.900 -0.006 0.000 1.137 45 Y CA 1.763 59.747 58.100 -0.194 0.000 1.181 45 Y CB -0.482 37.991 38.460 0.021 0.000 0.989 45 Y HN 0.376 nan 8.280 nan 0.000 0.527 46 Q N -0.423 119.488 119.800 0.186 0.000 2.096 46 Q HA -0.216 4.133 4.340 0.016 0.000 0.204 46 Q C 2.498 178.682 176.000 0.306 0.000 0.982 46 Q CA 2.035 57.984 55.803 0.244 0.000 0.850 46 Q CB -0.319 28.588 28.738 0.282 0.000 0.901 46 Q HN 0.547 nan 8.270 nan 0.000 0.422 47 S N 0.036 115.846 115.700 0.183 0.000 2.368 47 S HA -0.140 4.340 4.470 0.016 0.000 0.224 47 S C 1.730 176.601 174.600 0.452 0.000 1.029 47 S CA 0.821 59.190 58.200 0.281 0.000 0.988 47 S CB -0.453 62.773 63.200 0.044 0.000 0.838 47 S HN 0.228 nan 8.310 nan 0.000 0.462 48 F N 3.102 123.177 119.950 0.209 0.000 2.102 48 F HA 0.072 4.609 4.527 0.016 0.000 0.298 48 F C 2.192 178.099 175.800 0.178 0.000 1.105 48 F CA 0.654 58.744 58.000 0.150 0.000 1.239 48 F CB -1.393 37.618 39.000 0.019 0.000 0.991 48 F HN 0.269 nan 8.300 nan 0.000 0.474 49 N N -0.576 118.358 118.700 0.389 0.000 2.461 49 N HA -0.068 4.681 4.740 0.016 0.000 0.188 49 N C 0.114 175.760 175.510 0.227 0.000 1.134 49 N CA -0.000 53.207 53.050 0.262 0.000 0.878 49 N CB -0.516 38.099 38.487 0.214 0.000 0.972 49 N HN 0.070 nan 8.380 nan 0.000 0.456 50 F N 2.107 122.145 119.950 0.148 0.000 2.543 50 F HA 0.080 4.616 4.527 0.016 0.000 0.375 50 F C 0.623 176.436 175.800 0.022 0.000 1.075 50 F CA -0.292 57.775 58.000 0.110 0.000 1.225 50 F CB 0.442 39.564 39.000 0.202 0.000 1.099 50 F HN -0.227 nan 8.300 nan 0.000 0.561 51 R N 3.382 123.786 120.500 -0.160 0.000 2.346 51 R HA 0.507 4.856 4.340 0.016 0.000 0.311 51 R C 0.332 176.608 176.300 -0.040 0.000 0.983 51 R CA -0.068 55.992 56.100 -0.066 0.000 0.880 51 R CB 1.405 31.643 30.300 -0.103 0.000 1.100 51 R HN 0.969 nan 8.270 nan 0.000 0.453 52 G N 2.364 111.226 108.800 0.102 0.000 2.255 52 G HA2 -0.262 3.708 3.960 0.016 0.000 0.239 52 G HA3 -0.262 3.708 3.960 0.016 0.000 0.239 52 G C 0.555 175.653 174.900 0.330 0.000 1.083 52 G CA -0.144 45.061 45.100 0.175 0.000 0.826 52 G HN 0.671 nan 8.290 nan 0.000 0.493 53 K N -0.635 119.852 120.400 0.146 0.000 2.209 53 K HA -0.065 4.265 4.320 0.016 0.000 0.204 53 K C 2.427 179.004 176.600 -0.037 0.000 1.048 53 K CA 1.565 57.727 56.287 -0.209 0.000 0.940 53 K CB -0.035 32.095 32.500 -0.618 0.000 0.729 53 K HN 0.516 nan 8.250 nan 0.000 0.451 54 K N -0.325 120.100 120.400 0.042 0.000 2.214 54 K HA 0.126 4.456 4.320 0.016 0.000 0.201 54 K C 2.122 178.790 176.600 0.113 0.000 1.049 54 K CA 0.599 56.930 56.287 0.073 0.000 0.978 54 K CB 0.159 32.685 32.500 0.044 0.000 0.842 54 K HN -0.002 nan 8.250 nan 0.000 0.474 55 A N 1.146 124.040 122.820 0.123 0.000 2.015 55 A HA -0.019 4.311 4.320 0.016 0.000 0.219 55 A C 1.471 179.172 177.584 0.194 0.000 1.163 55 A CA 1.091 53.206 52.037 0.130 0.000 0.646 55 A CB -0.205 18.855 19.000 0.100 0.000 0.806 55 A HN 0.168 nan 8.150 nan 0.000 0.448 56 L N -1.017 120.380 121.223 0.291 0.000 3.209 56 L HA 0.209 4.559 4.340 0.016 0.000 0.279 56 L C 1.471 178.613 176.870 0.453 0.000 1.301 56 L CA -0.179 54.931 54.840 0.451 0.000 1.004 56 L CB 0.299 42.674 42.059 0.528 0.000 1.402 56 L HN 0.337 nan 8.230 nan 0.000 0.577 57 K N 1.558 122.116 120.400 0.264 0.000 2.074 57 K HA -0.154 4.176 4.320 0.016 0.000 0.209 57 K C -0.696 175.976 176.600 0.120 0.000 1.048 57 K CA 1.667 58.071 56.287 0.194 0.000 0.926 57 K CB -0.349 32.236 32.500 0.142 0.000 0.713 57 K HN 0.197 nan 8.250 nan 0.000 0.444 58 P HA -0.141 nan 4.420 nan 0.000 0.216 58 P C 0.527 177.699 177.300 -0.215 0.000 1.150 58 P CA 1.293 64.293 63.100 -0.166 0.000 0.837 58 P CB -0.050 31.454 31.700 -0.326 0.000 0.786 59 Y N -2.733 117.649 120.300 0.137 0.000 2.263 59 Y HA -0.155 4.404 4.550 0.016 0.000 0.292 59 Y C 2.561 178.465 175.900 0.007 0.000 1.130 59 Y CA 0.933 59.139 58.100 0.177 0.000 1.179 59 Y CB -1.441 37.237 38.460 0.362 0.000 0.998 59 Y HN -0.057 nan 8.280 nan 0.000 0.532 60 Y N 1.546 121.650 120.300 -0.328 0.000 2.145 60 Y HA -0.247 4.312 4.550 0.016 0.000 0.286 60 Y C 1.837 177.515 175.900 -0.370 0.000 1.145 60 Y CA 1.685 59.260 58.100 -0.876 0.000 1.148 60 Y CB -0.666 37.218 38.460 -0.960 0.000 0.981 60 Y HN 0.070 nan 8.280 nan 0.000 0.507 61 D N 0.180 120.402 120.400 -0.297 0.000 2.133 61 D HA -0.210 4.439 4.640 0.016 0.000 0.195 61 D C 2.217 178.299 176.300 -0.363 0.000 0.997 61 D CA 1.574 55.403 54.000 -0.284 0.000 0.840 61 D CB -0.690 40.099 40.800 -0.019 0.000 0.947 61 D HN 0.408 nan 8.370 nan 0.000 0.452 62 L N 0.246 121.337 121.223 -0.219 0.000 1.989 62 L HA -0.124 4.226 4.340 0.016 0.000 0.211 62 L C 2.135 178.867 176.870 -0.230 0.000 1.071 62 L CA 1.370 56.099 54.840 -0.185 0.000 0.749 62 L CB -0.610 41.410 42.059 -0.065 0.000 0.890 62 L HN -0.013 nan 8.230 nan 0.000 0.431 63 I N -0.447 120.027 120.570 -0.159 0.000 2.252 63 I HA -0.165 4.015 4.170 0.016 0.000 0.245 63 I C 2.413 178.377 176.117 -0.256 0.000 1.102 63 I CA 1.521 62.754 61.300 -0.113 0.000 1.385 63 I CB -0.648 37.396 38.000 0.073 0.000 1.064 63 I HN 0.295 nan 8.210 nan 0.000 0.414 64 A N 0.120 122.627 122.820 -0.522 0.000 1.902 64 A HA -0.272 4.058 4.320 0.016 0.000 0.217 64 A C 2.319 179.550 177.584 -0.589 0.000 1.181 64 A CA 2.108 53.741 52.037 -0.673 0.000 0.623 64 A CB -1.097 17.127 19.000 -1.293 0.000 0.818 64 A HN 0.639 nan 8.150 nan 0.000 0.443 65 N N -0.094 118.244 118.700 -0.603 0.000 2.135 65 N HA -0.084 4.666 4.740 0.016 0.000 0.186 65 N C 1.814 177.189 175.510 -0.224 0.000 1.027 65 N CA 1.480 54.322 53.050 -0.346 0.000 0.849 65 N CB -0.155 38.187 38.487 -0.242 0.000 1.002 65 N HN 0.508 nan 8.380 nan 0.000 0.425 66 I N 1.432 121.826 120.570 -0.293 0.000 2.286 66 I HA -0.213 3.967 4.170 0.016 0.000 0.248 66 I C 2.590 178.584 176.117 -0.205 0.000 1.115 66 I CA 0.853 61.932 61.300 -0.369 0.000 1.392 66 I CB -0.388 37.227 38.000 -0.642 0.000 1.065 66 I HN 0.150 nan 8.210 nan 0.000 0.418 67 A N 0.707 123.478 122.820 -0.082 0.000 1.917 67 A HA -0.251 4.079 4.320 0.016 0.000 0.219 67 A C 2.385 179.888 177.584 -0.134 0.000 1.182 67 A CA 2.696 54.722 52.037 -0.019 0.000 0.633 67 A CB -1.167 17.814 19.000 -0.031 0.000 0.819 67 A HN 0.412 nan 8.150 nan 0.000 0.448 68 T N -0.748 113.722 114.554 -0.139 0.000 2.777 68 T HA -0.132 4.227 4.350 0.016 0.000 0.266 68 T C 1.835 176.249 174.700 -0.477 0.000 1.040 68 T CA 1.430 63.442 62.100 -0.146 0.000 1.141 68 T CB -0.226 68.646 68.868 0.007 0.000 0.868 68 T HN 0.724 nan 8.240 nan 0.000 0.444 69 E N 0.865 120.673 120.200 -0.652 0.000 2.085 69 E HA -0.199 4.161 4.350 0.016 0.000 0.194 69 E C 2.033 178.185 176.600 -0.746 0.000 0.994 69 E CA 1.019 56.845 56.400 -0.956 0.000 0.801 69 E CB 0.055 29.448 29.700 -0.513 0.000 0.743 69 E HN 0.348 nan 8.360 nan 0.000 0.453 70 E N 0.493 120.381 120.200 -0.520 0.000 2.265 70 E HA -0.169 4.191 4.350 0.016 0.000 0.196 70 E C 2.252 178.680 176.600 -0.287 0.000 0.996 70 E CA 0.503 56.647 56.400 -0.427 0.000 0.832 70 E CB -0.163 29.412 29.700 -0.209 0.000 0.756 70 E HN 0.431 nan 8.360 nan 0.000 0.491 71 L N 0.211 121.263 121.223 -0.285 0.000 2.012 71 L HA -0.151 4.199 4.340 0.016 0.000 0.210 71 L C 2.470 179.249 176.870 -0.152 0.000 1.073 71 L CA 1.540 56.251 54.840 -0.216 0.000 0.748 71 L CB -0.721 41.202 42.059 -0.226 0.000 0.891 71 L HN 0.195 nan 8.230 nan 0.000 0.431 72 G N -1.935 106.756 108.800 -0.182 0.000 2.471 72 G HA2 -0.189 3.780 3.960 0.016 0.000 0.219 72 G HA3 -0.189 3.780 3.960 0.016 0.000 0.219 72 G C 1.241 176.213 174.900 0.120 0.000 1.125 72 G CA 0.392 45.466 45.100 -0.045 0.000 0.775 72 G HN 0.509 nan 8.290 nan 0.000 0.548 73 H N 0.226 119.252 119.070 -0.073 0.000 2.403 73 H HA 0.008 4.574 4.556 0.016 0.000 0.298 73 H C 2.678 177.979 175.328 -0.045 0.000 1.059 73 H CA 0.884 56.911 56.048 -0.033 0.000 1.363 73 H CB 0.064 29.817 29.762 -0.015 0.000 1.410 73 H HN 0.509 nan 8.280 nan 0.000 0.528 74 I N -0.078 120.521 120.570 0.048 0.000 2.286 74 I HA -0.205 3.975 4.170 0.016 0.000 0.248 74 I C 2.310 178.423 176.117 -0.006 0.000 1.115 74 I CA 1.700 62.991 61.300 -0.015 0.000 1.392 74 I CB -0.294 37.654 38.000 -0.087 0.000 1.065 74 I HN 0.203 nan 8.210 nan 0.000 0.418 75 E N 1.184 121.383 120.200 -0.002 0.000 2.051 75 E HA -0.256 4.104 4.350 0.016 0.000 0.192 75 E C 2.223 178.831 176.600 0.014 0.000 0.991 75 E CA 1.550 57.953 56.400 0.005 0.000 0.799 75 E CB -0.097 29.605 29.700 0.003 0.000 0.748 75 E HN 0.533 nan 8.360 nan 0.000 0.449 76 L N 0.361 121.597 121.223 0.021 0.000 2.056 76 L HA -0.133 4.217 4.340 0.016 0.000 0.207 76 L C 2.264 179.124 176.870 -0.017 0.000 1.078 76 L CA 1.238 56.077 54.840 -0.002 0.000 0.749 76 L CB -0.283 41.771 42.059 -0.008 0.000 0.901 76 L HN 0.042 nan 8.230 nan 0.000 0.433 77 V N -0.177 119.734 119.914 -0.005 0.000 2.358 77 V HA -0.231 3.898 4.120 0.016 0.000 0.246 77 V C 2.762 178.848 176.094 -0.014 0.000 1.047 77 V CA 1.433 63.727 62.300 -0.009 0.000 1.035 77 V CB -1.336 30.491 31.823 0.007 0.000 0.658 77 V HN 0.570 nan 8.190 nan 0.000 0.452 78 A N 0.271 123.088 122.820 -0.005 0.000 1.908 78 A HA -0.152 4.178 4.320 0.016 0.000 0.218 78 A C 2.435 180.014 177.584 -0.008 0.000 1.181 78 A CA 2.160 54.197 52.037 -0.000 0.000 0.627 78 A CB -0.795 18.212 19.000 0.010 0.000 0.818 78 A HN 0.574 nan 8.150 nan 0.000 0.445 79 A N -1.081 121.735 122.820 -0.007 0.000 1.933 79 A HA -0.079 4.251 4.320 0.016 0.000 0.218 79 A C 2.293 179.759 177.584 -0.196 0.000 1.175 79 A CA 2.283 54.304 52.037 -0.027 0.000 0.628 79 A CB -1.195 17.811 19.000 0.009 0.000 0.814 79 A HN 0.444 nan 8.150 nan 0.000 0.444 80 T N 0.322 114.787 114.554 -0.147 0.000 2.708 80 T HA -0.091 4.268 4.350 0.016 0.000 0.266 80 T C 1.803 176.402 174.700 -0.170 0.000 1.037 80 T CA 1.536 63.532 62.100 -0.174 0.000 1.146 80 T CB -0.403 68.409 68.868 -0.093 0.000 0.865 80 T HN 0.427 nan 8.240 nan 0.000 0.435 81 I N 1.657 122.161 120.570 -0.109 0.000 2.208 81 I HA -0.208 3.972 4.170 0.016 0.000 0.245 81 I C 2.407 178.436 176.117 -0.146 0.000 1.097 81 I CA 0.987 62.221 61.300 -0.110 0.000 1.363 81 I CB -0.386 37.575 38.000 -0.065 0.000 1.051 81 I HN 0.171 nan 8.210 nan 0.000 0.413 82 N N 0.451 119.087 118.700 -0.105 0.000 2.166 82 N HA -0.134 4.616 4.740 0.016 0.000 0.186 82 N C 2.016 177.501 175.510 -0.042 0.000 1.019 82 N CA 1.385 54.431 53.050 -0.008 0.000 0.856 82 N CB -0.364 38.230 38.487 0.178 0.000 0.993 82 N HN 0.228 nan 8.380 nan 0.000 0.426 83 S N 1.111 116.547 115.700 -0.440 0.000 2.370 83 S HA -0.005 4.475 4.470 0.016 0.000 0.226 83 S C 2.051 176.529 174.600 -0.204 0.000 1.033 83 S CA 0.715 58.538 58.200 -0.627 0.000 1.011 83 S CB -0.239 62.463 63.200 -0.829 0.000 0.852 83 S HN 0.270 nan 8.310 nan 0.000 0.457 84 L N 0.653 121.779 121.223 -0.162 0.000 2.275 84 L HA 0.034 4.384 4.340 0.016 0.000 0.215 84 L C 1.728 178.577 176.870 -0.034 0.000 1.119 84 L CA 0.775 55.564 54.840 -0.084 0.000 0.790 84 L CB -0.337 41.677 42.059 -0.075 0.000 0.919 84 L HN 0.274 nan 8.230 nan 0.000 0.443 85 L N -0.642 120.551 121.223 -0.048 0.000 2.554 85 L HA 0.242 4.591 4.340 0.016 0.000 0.225 85 L C 1.205 178.118 176.870 0.071 0.000 1.104 85 L CA -0.489 54.344 54.840 -0.012 0.000 0.866 85 L CB -0.080 41.862 42.059 -0.195 0.000 1.047 85 L HN 0.070 nan 8.230 nan 0.000 0.468 86 A N 0.535 123.412 122.820 0.095 0.000 2.454 86 A HA 0.075 4.405 4.320 0.016 0.000 0.260 86 A C 1.282 178.921 177.584 0.092 0.000 1.106 86 A CA -0.054 52.068 52.037 0.141 0.000 0.780 86 A CB 0.500 19.672 19.000 0.288 0.000 1.044 86 A HN 0.210 nan 8.150 nan 0.000 0.498 87 K N 1.798 122.240 120.400 0.072 0.000 2.076 87 K HA -0.028 4.302 4.320 0.016 0.000 0.204 87 K C -0.062 176.548 176.600 0.016 0.000 1.051 87 K CA 1.538 57.842 56.287 0.028 0.000 0.949 87 K CB -0.024 32.486 32.500 0.018 0.000 0.726 87 K HN 0.830 nan 8.250 nan 0.000 0.443 88 N N 1.918 120.632 118.700 0.024 0.000 2.757 88 N HA 0.204 4.954 4.740 0.016 0.000 0.296 88 N C -2.774 172.751 175.510 0.025 0.000 1.874 88 N CA -1.348 51.712 53.050 0.017 0.000 0.885 88 N CB 1.521 40.009 38.487 0.002 0.000 1.242 88 N HN 0.124 nan 8.380 nan 0.000 0.488 89 P HA 0.004 nan 4.420 nan 0.000 0.262 89 P C 1.041 178.332 177.300 -0.015 0.000 1.182 89 P CA 1.137 64.276 63.100 0.065 0.000 0.761 89 P CB 0.738 32.584 31.700 0.244 0.000 0.795 90 G N 2.078 110.800 108.800 -0.130 0.000 2.189 90 G HA2 -0.295 3.675 3.960 0.016 0.000 0.267 90 G HA3 -0.295 3.675 3.960 0.016 0.000 0.267 90 G C 0.134 174.990 174.900 -0.073 0.000 0.975 90 G CA 0.570 45.600 45.100 -0.118 0.000 0.644 90 G HN 0.756 nan 8.290 nan 0.000 0.537 91 K N 0.403 120.778 120.400 -0.041 0.000 2.265 91 K HA 0.505 4.834 4.320 0.016 0.000 0.267 91 K C 0.477 177.086 176.600 0.015 0.000 0.994 91 K CA -0.556 55.724 56.287 -0.013 0.000 0.860 91 K CB 0.785 33.289 32.500 0.007 0.000 1.099 91 K HN -0.087 nan 8.250 nan 0.000 0.448 92 D N 2.467 122.863 120.400 -0.007 0.000 2.269 92 D HA -0.029 4.620 4.640 0.016 0.000 0.208 92 D C -0.228 176.161 176.300 0.149 0.000 0.963 92 D CA 0.798 54.810 54.000 0.021 0.000 0.864 92 D CB 0.089 40.793 40.800 -0.161 0.000 0.936 92 D HN 0.266 nan 8.370 nan 0.000 0.505 93 L N 0.527 121.822 121.223 0.119 0.000 2.505 93 L HA 0.273 4.622 4.340 0.016 0.000 0.266 93 L C -1.244 175.724 176.870 0.164 0.000 0.954 93 L CA -0.625 54.288 54.840 0.122 0.000 0.852 93 L CB 1.964 44.035 42.059 0.019 0.000 1.282 93 L HN -0.107 nan 8.230 nan 0.000 0.403 94 E N 2.784 123.168 120.200 0.307 0.000 2.256 94 E HA 0.723 5.082 4.350 0.016 0.000 0.267 94 E C -1.372 175.240 176.600 0.020 0.000 0.892 94 E CA -0.856 55.580 56.400 0.060 0.000 0.775 94 E CB 2.342 32.004 29.700 -0.064 0.000 1.207 94 E HN 0.583 nan 8.360 nan 0.000 0.420 95 E N 0.337 120.538 120.200 0.001 0.000 2.299 95 E HA 0.521 4.881 4.350 0.016 0.000 0.265 95 E C 0.021 176.624 176.600 0.004 0.000 0.911 95 E CA -0.924 55.483 56.400 0.012 0.000 0.789 95 E CB 1.838 31.563 29.700 0.042 0.000 1.246 95 E HN 0.866 nan 8.360 nan 0.000 0.427 96 G N 0.249 109.060 108.800 0.018 0.000 2.157 96 G HA2 -0.249 3.721 3.960 0.016 0.000 0.248 96 G HA3 -0.249 3.721 3.960 0.016 0.000 0.248 96 G C 0.097 175.023 174.900 0.043 0.000 0.979 96 G CA 0.039 45.158 45.100 0.032 0.000 0.650 96 G HN 0.317 nan 8.290 nan 0.000 0.529 97 V N 1.307 121.243 119.914 0.038 0.000 2.488 97 V HA 0.476 4.606 4.120 0.016 0.000 0.277 97 V C 0.104 176.316 176.094 0.197 0.000 1.046 97 V CA -0.002 62.350 62.300 0.087 0.000 0.986 97 V CB 1.707 33.563 31.823 0.055 0.000 0.989 97 V HN 0.357 nan 8.190 nan 0.000 0.475 98 D N 6.550 127.048 120.400 0.163 0.000 2.440 98 D HA 0.395 5.045 4.640 0.016 0.000 0.239 98 D C -1.758 174.625 176.300 0.139 0.000 1.084 98 D CA -2.205 51.900 54.000 0.175 0.000 0.843 98 D CB 2.464 43.333 40.800 0.114 0.000 1.097 98 D HN 0.152 nan 8.370 nan 0.000 0.531 99 P HA -0.125 nan 4.420 nan 0.000 0.217 99 P C 0.938 178.276 177.300 0.062 0.000 1.148 99 P CA 1.226 64.384 63.100 0.096 0.000 0.828 99 P CB 0.244 31.997 31.700 0.088 0.000 0.783 100 A N -0.175 122.679 122.820 0.057 0.000 2.172 100 A HA -0.098 4.231 4.320 0.016 0.000 0.216 100 A C 2.096 179.701 177.584 0.035 0.000 1.154 100 A CA 1.578 53.639 52.037 0.039 0.000 0.701 100 A CB -1.295 17.726 19.000 0.035 0.000 0.789 100 A HN 0.341 nan 8.150 nan 0.000 0.465 101 S N -1.289 114.437 115.700 0.043 0.000 2.603 101 S HA 0.111 4.591 4.470 0.016 0.000 0.220 101 S C 0.548 175.165 174.600 0.029 0.000 0.967 101 S CA 0.866 59.087 58.200 0.036 0.000 0.920 101 S CB -1.000 62.226 63.200 0.043 0.000 0.773 101 S HN 0.852 nan 8.310 nan 0.000 0.529 102 T N 2.108 116.676 114.554 0.024 0.000 3.967 102 T HA -0.067 4.292 4.350 0.016 0.000 0.366 102 T C -1.502 173.206 174.700 0.013 0.000 0.759 102 T CA 0.674 62.778 62.100 0.008 0.000 1.971 102 T CB -2.028 66.840 68.868 -0.001 0.000 1.806 102 T HN 0.519 nan 8.240 nan 0.000 0.825 103 P HA 0.092 nan 4.420 nan 0.000 0.226 103 P C 1.030 178.371 177.300 0.067 0.000 1.153 103 P CA 0.623 63.754 63.100 0.052 0.000 0.777 103 P CB 0.141 31.868 31.700 0.045 0.000 0.794 104 L N -0.987 120.201 121.223 -0.059 0.000 2.791 104 L HA 0.305 4.654 4.340 0.016 0.000 0.239 104 L C 2.287 178.876 176.870 -0.467 0.000 1.203 104 L CA -0.039 54.610 54.840 -0.318 0.000 1.002 104 L CB -0.511 41.370 42.059 -0.296 0.000 1.295 104 L HN -0.052 nan 8.230 nan 0.000 0.504 105 G N 1.496 110.186 108.800 -0.184 0.000 2.442 105 G HA2 -0.339 3.631 3.960 0.016 0.000 0.219 105 G HA3 -0.339 3.631 3.960 0.016 0.000 0.219 105 G C 1.375 176.151 174.900 -0.207 0.000 1.141 105 G CA 1.049 46.060 45.100 -0.148 0.000 0.763 105 G HN 0.544 nan 8.290 nan 0.000 0.554 106 F N 1.315 121.183 119.950 -0.138 0.000 2.202 106 F HA 0.169 4.701 4.527 0.009 0.000 0.301 106 F C 2.547 178.223 175.800 -0.207 0.000 1.082 106 F CA 0.746 58.655 58.000 -0.152 0.000 1.313 106 F CB -0.702 38.202 39.000 -0.160 0.000 1.024 106 F HN 0.175 nan 8.300 nan 0.000 0.495 107 A N 0.853 122.862 122.820 -1.352 0.000 2.121 107 A HA -0.132 4.198 4.320 0.016 0.000 0.218 107 A C 2.309 179.644 177.584 -0.414 0.000 1.154 107 A CA 1.291 52.693 52.037 -1.058 0.000 0.679 107 A CB -0.847 17.253 19.000 -1.499 0.000 0.795 107 A HN 0.550 nan 8.150 nan 0.000 0.458 108 K N -0.286 119.929 120.400 -0.309 0.000 2.152 108 K HA -0.193 4.137 4.320 0.016 0.000 0.206 108 K C 0.359 176.908 176.600 -0.084 0.000 1.048 108 K CA 1.838 58.036 56.287 -0.148 0.000 0.933 108 K CB -0.046 32.383 32.500 -0.118 0.000 0.721 108 K HN 0.359 nan 8.250 nan 0.000 0.447 109 D N 0.548 120.903 120.400 -0.074 0.000 2.398 109 D HA 0.011 4.661 4.640 0.016 0.000 0.210 109 D C 0.372 176.677 176.300 0.008 0.000 1.094 109 D CA 0.190 54.178 54.000 -0.020 0.000 0.839 109 D CB 0.586 41.384 40.800 -0.004 0.000 0.963 109 D HN 0.166 nan 8.370 nan 0.000 0.506 110 V N -0.956 118.967 119.914 0.014 0.000 3.264 110 V HA 0.247 4.376 4.120 0.016 0.000 0.304 110 V C 1.572 177.707 176.094 0.069 0.000 1.086 110 V CA -0.576 61.768 62.300 0.074 0.000 1.090 110 V CB 1.354 33.265 31.823 0.146 0.000 1.112 110 V HN -0.192 nan 8.190 nan 0.000 0.472 111 R N 0.558 121.106 120.500 0.081 0.000 2.073 111 R HA -0.043 4.307 4.340 0.016 0.000 0.234 111 R C 0.865 177.191 176.300 0.043 0.000 1.134 111 R CA 1.642 57.773 56.100 0.052 0.000 0.952 111 R CB -0.255 30.072 30.300 0.046 0.000 0.850 111 R HN 0.837 nan 8.270 nan 0.000 0.433 112 N N 0.325 119.069 118.700 0.072 0.000 2.699 112 N HA 0.149 4.898 4.740 0.016 0.000 0.232 112 N C -0.145 175.438 175.510 0.121 0.000 1.027 112 N CA -0.072 52.976 53.050 -0.003 0.000 0.920 112 N CB 1.509 39.879 38.487 -0.196 0.000 1.148 112 N HN 0.149 nan 8.380 nan 0.000 0.509 113 A N 2.931 125.811 122.820 0.101 0.000 2.014 113 A HA 0.057 4.387 4.320 0.016 0.000 0.218 113 A C 2.042 179.724 177.584 0.163 0.000 1.163 113 A CA 1.319 53.456 52.037 0.166 0.000 0.652 113 A CB -0.357 18.686 19.000 0.072 0.000 0.808 113 A HN 0.637 nan 8.150 nan 0.000 0.449 114 A N -0.531 122.317 122.820 0.047 0.000 1.978 114 A HA -0.224 4.106 4.320 0.016 0.000 0.220 114 A C 1.794 179.401 177.584 0.038 0.000 1.170 114 A CA 1.735 53.788 52.037 0.025 0.000 0.636 114 A CB -1.043 17.936 19.000 -0.035 0.000 0.810 114 A HN 0.756 nan 8.150 nan 0.000 0.448 115 H N -2.596 116.435 119.070 -0.065 0.000 2.426 115 H HA -0.178 4.389 4.556 0.018 0.000 0.298 115 H C 1.265 176.290 175.328 -0.505 0.000 1.107 115 H CA 1.687 57.547 56.048 -0.315 0.000 1.298 115 H CB -0.111 29.350 29.762 -0.500 0.000 1.377 115 H HN 0.637 nan 8.280 nan 0.000 0.519 116 F N -1.523 118.512 119.950 0.142 0.000 2.717 116 F HA 0.157 4.687 4.527 0.004 0.000 0.295 116 F C 1.733 177.556 175.800 0.038 0.000 1.117 116 F CA 0.125 58.160 58.000 0.059 0.000 1.361 116 F CB 0.421 39.406 39.000 -0.024 0.000 1.112 116 F HN 0.043 nan 8.300 nan 0.000 0.594 117 I N -0.737 119.936 120.570 0.172 0.000 2.726 117 I HA 0.050 4.229 4.170 0.016 0.000 0.243 117 I C 2.497 178.675 176.117 0.102 0.000 1.082 117 I CA 0.902 62.276 61.300 0.124 0.000 1.447 117 I CB -0.663 37.396 38.000 0.098 0.000 1.250 117 I HN -0.023 nan 8.210 nan 0.000 0.453 118 A N 0.878 123.751 122.820 0.088 0.000 1.872 118 A HA 0.144 4.474 4.320 0.016 0.000 0.214 118 A C 1.589 179.220 177.584 0.079 0.000 1.187 118 A CA 1.297 53.384 52.037 0.083 0.000 0.614 118 A CB -1.222 17.832 19.000 0.091 0.000 0.826 118 A HN 0.395 nan 8.150 nan 0.000 0.442 119 G N -1.511 107.328 108.800 0.066 0.000 2.507 119 G HA2 0.430 4.400 3.960 0.016 0.000 0.271 119 G HA3 0.430 4.400 3.960 0.016 0.000 0.271 119 G C 0.450 175.366 174.900 0.027 0.000 1.189 119 G CA 0.033 45.158 45.100 0.043 0.000 0.859 119 G HN 0.701 nan 8.290 nan 0.000 0.542 120 G N -0.364 108.453 108.800 0.028 0.000 3.636 120 G HA2 0.556 4.525 3.960 0.016 0.000 0.260 120 G HA3 0.556 4.525 3.960 0.016 0.000 0.260 120 G C 0.931 175.818 174.900 -0.021 0.000 1.014 120 G CA 0.812 45.934 45.100 0.036 0.000 1.797 120 G HN 1.929 nan 8.290 nan 0.000 0.637 121 A N 0.715 123.451 122.820 -0.140 0.000 2.519 121 A HA -0.131 4.199 4.320 0.016 0.000 0.297 121 A C 0.571 178.017 177.584 -0.229 0.000 1.472 121 A CA 1.116 52.953 52.037 -0.335 0.000 0.739 121 A CB -2.101 16.862 19.000 -0.061 0.000 1.096 121 A HN 1.578 nan 8.150 nan 0.000 0.414 122 N N -1.544 117.028 118.700 -0.213 0.000 2.732 122 N HA 0.693 5.443 4.740 0.016 0.000 0.259 122 N C -0.264 175.183 175.510 -0.106 0.000 1.402 122 N CA -0.225 52.750 53.050 -0.125 0.000 0.829 122 N CB 0.516 38.990 38.487 -0.022 0.000 1.495 122 N HN 1.011 nan 8.380 nan 0.000 0.511 123 S N -0.432 115.237 115.700 -0.052 0.000 2.573 123 S HA 0.449 4.929 4.470 0.016 0.000 0.277 123 S C -0.122 174.536 174.600 0.095 0.000 1.346 123 S CA -0.450 57.766 58.200 0.026 0.000 1.034 123 S CB -0.195 63.018 63.200 0.022 0.000 0.879 123 S HN 0.514 nan 8.310 nan 0.000 0.528 124 L N 1.050 122.358 121.223 0.142 0.000 2.303 124 L HA 0.505 4.855 4.340 0.016 0.000 0.256 124 L C -0.698 176.235 176.870 0.105 0.000 1.034 124 L CA -1.362 53.550 54.840 0.120 0.000 0.832 124 L CB 2.129 44.250 42.059 0.104 0.000 1.403 124 L HN 0.515 nan 8.230 nan 0.000 0.419 125 V N 2.250 122.252 119.914 0.147 0.000 2.056 125 V HA 0.303 4.433 4.120 0.016 0.000 0.267 125 V C 0.040 176.261 176.094 0.212 0.000 1.535 125 V CA 0.042 62.442 62.300 0.167 0.000 1.475 125 V CB -0.822 31.105 31.823 0.174 0.000 1.441 125 V HN 0.702 nan 8.190 nan 0.000 0.500 126 M N 0.630 120.294 119.600 0.108 0.000 2.773 126 M HA 0.882 5.372 4.480 0.016 0.000 0.270 126 M C -0.050 176.285 176.300 0.060 0.000 1.238 126 M CA -0.569 54.740 55.300 0.015 0.000 0.832 126 M CB 1.711 34.143 32.600 -0.280 0.000 1.672 126 M HN 0.182 nan 8.290 nan 0.000 0.480 127 G N -0.157 108.671 108.800 0.048 0.000 2.583 127 G HA2 0.642 4.612 3.960 0.016 0.000 0.280 127 G HA3 0.642 4.612 3.960 0.016 0.000 0.280 127 G C 0.411 175.318 174.900 0.011 0.000 1.376 127 G CA -0.397 44.740 45.100 0.061 0.000 1.043 127 G HN 1.017 nan 8.290 nan 0.000 0.538 128 A N -0.867 121.967 122.820 0.024 0.000 2.206 128 A HA 0.171 4.500 4.320 0.016 0.000 0.211 128 A C 1.691 179.269 177.584 -0.010 0.000 1.158 128 A CA 0.929 52.971 52.037 0.009 0.000 0.761 128 A CB -0.191 18.818 19.000 0.015 0.000 0.801 128 A HN 0.338 nan 8.150 nan 0.000 0.473 129 M N -1.620 117.973 119.600 -0.013 0.000 2.356 129 M HA 0.217 4.707 4.480 0.016 0.000 0.262 129 M C 1.304 177.576 176.300 -0.046 0.000 1.097 129 M CA 0.704 55.993 55.300 -0.018 0.000 0.991 129 M CB -0.291 32.309 32.600 0.000 0.000 1.450 129 M HN 0.682 nan 8.290 nan 0.000 0.495 130 G N 1.763 110.509 108.800 -0.089 0.000 2.159 130 G HA2 -0.203 3.766 3.960 0.016 0.000 0.256 130 G HA3 -0.203 3.766 3.960 0.016 0.000 0.256 130 G C 0.010 174.796 174.900 -0.191 0.000 0.977 130 G CA 0.424 45.429 45.100 -0.159 0.000 0.652 130 G HN 0.594 nan 8.290 nan 0.000 0.531 131 E N 1.515 121.661 120.200 -0.089 0.000 2.324 131 E HA 0.280 4.640 4.350 0.016 0.000 0.271 131 E C -0.249 176.329 176.600 -0.037 0.000 1.028 131 E CA -0.389 55.995 56.400 -0.026 0.000 0.890 131 E CB 0.377 30.104 29.700 0.046 0.000 1.004 131 E HN 0.537 nan 8.360 nan 0.000 0.431 132 H N 2.278 121.380 119.070 0.054 0.000 2.652 132 H HA 0.107 4.676 4.556 0.021 0.000 0.349 132 H C -0.502 174.892 175.328 0.110 0.000 1.099 132 H CA -0.293 55.810 56.048 0.092 0.000 1.417 132 H CB 0.438 30.236 29.762 0.059 0.000 1.457 132 H HN 0.647 nan 8.280 nan 0.000 0.568 133 W N 2.679 124.071 121.300 0.153 0.000 2.209 133 W HA -0.018 4.650 4.660 0.012 0.000 0.344 133 W C -0.179 176.293 176.519 -0.078 0.000 1.285 133 W CA 0.455 57.872 57.345 0.120 0.000 1.267 133 W CB 0.202 29.745 29.460 0.138 0.000 1.167 133 W HN 0.642 nan 8.180 nan 0.000 0.574 134 N N 2.295 120.231 118.700 -1.274 0.000 2.242 134 N HA 0.397 5.147 4.740 0.016 0.000 0.292 134 N C 0.776 175.330 175.510 -1.594 0.000 1.125 134 N CA -0.038 52.343 53.050 -1.115 0.000 0.783 134 N CB 1.606 39.437 38.487 -1.095 0.000 1.558 134 N HN 0.486 nan 8.380 nan 0.000 0.472 135 G N 0.359 108.658 108.800 -0.835 0.000 2.535 135 G HA2 -0.189 3.781 3.960 0.016 0.000 0.218 135 G HA3 -0.189 3.781 3.960 0.016 0.000 0.218 135 G C 0.836 175.461 174.900 -0.458 0.000 1.122 135 G CA 0.410 45.175 45.100 -0.558 0.000 0.769 135 G HN 0.723 nan 8.290 nan 0.000 0.549 136 E N -0.601 119.298 120.200 -0.502 0.000 2.516 136 E HA -0.031 4.329 4.350 0.016 0.000 0.199 136 E C 1.027 177.513 176.600 -0.190 0.000 1.069 136 E CA 0.011 56.228 56.400 -0.305 0.000 0.876 136 E CB -0.011 29.534 29.700 -0.258 0.000 0.843 136 E HN 0.561 nan 8.360 nan 0.000 0.530 137 Y N -0.726 119.331 120.300 -0.406 0.000 2.583 137 Y HA 0.036 4.594 4.550 0.013 0.000 0.293 137 Y C 0.552 176.415 175.900 -0.061 0.000 1.157 137 Y CA -0.064 57.857 58.100 -0.298 0.000 1.315 137 Y CB -0.064 38.102 38.460 -0.490 0.000 1.021 137 Y HN -0.190 nan 8.280 nan 0.000 0.536 138 V N 0.888 120.854 119.914 0.087 0.000 2.481 138 V HA 0.155 4.285 4.120 0.016 0.000 0.286 138 V C -0.781 175.406 176.094 0.155 0.000 1.042 138 V CA -0.910 61.481 62.300 0.150 0.000 0.928 138 V CB 1.493 33.352 31.823 0.060 0.000 0.986 138 V HN -0.000 nan 8.190 nan 0.000 0.462 139 F N 3.905 123.886 119.950 0.051 0.000 2.427 139 F HA 0.597 5.133 4.527 0.016 0.000 0.348 139 F C 0.105 175.935 175.800 0.050 0.000 1.125 139 F CA -0.095 57.890 58.000 -0.025 0.000 0.989 139 F CB 1.715 40.583 39.000 -0.219 0.000 1.165 139 F HN 0.432 nan 8.300 nan 0.000 0.442 140 T N 3.632 117.933 114.554 -0.423 0.000 3.198 140 T HA 0.175 4.535 4.350 0.016 0.000 0.352 140 T C 0.560 175.026 174.700 -0.390 0.000 1.197 140 T CA 0.254 62.211 62.100 -0.238 0.000 1.427 140 T CB 0.012 68.886 68.868 0.010 0.000 0.983 140 T HN 0.693 nan 8.240 nan 0.000 0.560 141 S N 1.863 117.225 115.700 -0.564 0.000 2.501 141 S HA 0.347 4.827 4.470 0.016 0.000 0.220 141 S C 2.059 176.540 174.600 -0.199 0.000 0.997 141 S CA 0.886 58.814 58.200 -0.454 0.000 0.919 141 S CB -0.209 62.717 63.200 -0.457 0.000 0.778 141 S HN 1.603 nan 8.310 nan 0.000 0.523 142 G N 1.744 110.462 108.800 -0.137 0.000 2.234 142 G HA2 -0.295 3.674 3.960 0.016 0.000 0.260 142 G HA3 -0.295 3.674 3.960 0.016 0.000 0.260 142 G C 0.007 174.836 174.900 -0.119 0.000 0.987 142 G CA 0.236 45.272 45.100 -0.107 0.000 0.625 142 G HN 0.687 nan 8.290 nan 0.000 0.532 143 N N 0.776 119.425 118.700 -0.084 0.000 2.414 143 N HA 0.363 5.113 4.740 0.016 0.000 0.256 143 N C 1.444 176.925 175.510 -0.049 0.000 1.029 143 N CA -0.239 52.773 53.050 -0.063 0.000 0.948 143 N CB 1.271 39.747 38.487 -0.018 0.000 1.102 143 N HN 0.169 nan 8.380 nan 0.000 0.496 144 L N 6.142 127.298 121.223 -0.111 0.000 1.989 144 L HA -0.076 4.274 4.340 0.016 0.000 0.211 144 L C 1.914 178.772 176.870 -0.020 0.000 1.071 144 L CA 1.725 56.503 54.840 -0.103 0.000 0.749 144 L CB -0.412 41.535 42.059 -0.186 0.000 0.890 144 L HN 0.687 nan 8.230 nan 0.000 0.431 145 I N -1.217 119.334 120.570 -0.032 0.000 2.226 145 I HA -0.273 3.907 4.170 0.016 0.000 0.245 145 I C 2.352 178.501 176.117 0.053 0.000 1.100 145 I CA 1.094 62.392 61.300 -0.003 0.000 1.374 145 I CB -0.372 37.615 38.000 -0.023 0.000 1.057 145 I HN 0.332 nan 8.210 nan 0.000 0.413 146 L N 0.817 122.087 121.223 0.079 0.000 2.046 146 L HA -0.239 4.111 4.340 0.016 0.000 0.208 146 L C 1.915 178.939 176.870 0.256 0.000 1.077 146 L CA 2.027 56.959 54.840 0.152 0.000 0.747 146 L CB -0.752 41.420 42.059 0.190 0.000 0.896 146 L HN 0.166 nan 8.230 nan 0.000 0.432 147 D N -0.572 119.993 120.400 0.275 0.000 2.117 147 D HA -0.177 4.473 4.640 0.016 0.000 0.197 147 D C 2.335 178.755 176.300 0.201 0.000 0.987 147 D CA 1.547 55.750 54.000 0.339 0.000 0.829 147 D CB -0.213 40.727 40.800 0.234 0.000 0.961 147 D HN 0.353 nan 8.370 nan 0.000 0.460 148 L N 0.108 121.397 121.223 0.110 0.000 2.093 148 L HA -0.145 4.205 4.340 0.016 0.000 0.208 148 L C 2.367 179.288 176.870 0.085 0.000 1.085 148 L CA 0.368 55.232 54.840 0.040 0.000 0.755 148 L CB -0.302 41.816 42.059 0.099 0.000 0.904 148 L HN 0.082 nan 8.230 nan 0.000 0.435 149 L N -0.691 120.600 121.223 0.114 0.000 2.012 149 L HA -0.298 4.052 4.340 0.016 0.000 0.210 149 L C 2.626 179.622 176.870 0.210 0.000 1.073 149 L CA 1.903 56.824 54.840 0.135 0.000 0.748 149 L CB -0.881 41.224 42.059 0.078 0.000 0.891 149 L HN 0.275 nan 8.230 nan 0.000 0.431 150 H N -0.580 118.524 119.070 0.056 0.000 2.319 150 H HA -0.176 4.390 4.556 0.016 0.000 0.297 150 H C 1.763 177.197 175.328 0.176 0.000 1.097 150 H CA 1.938 58.014 56.048 0.047 0.000 1.285 150 H CB 0.260 29.904 29.762 -0.196 0.000 1.368 150 H HN 0.445 nan 8.280 nan 0.000 0.495 151 N N 0.349 119.087 118.700 0.063 0.000 2.188 151 N HA -0.141 4.609 4.740 0.016 0.000 0.184 151 N C 1.836 177.348 175.510 0.002 0.000 1.018 151 N CA 0.760 53.751 53.050 -0.098 0.000 0.858 151 N CB -0.823 37.237 38.487 -0.710 0.000 0.989 151 N HN 0.314 nan 8.380 nan 0.000 0.426 152 F N 1.087 121.026 119.950 -0.018 0.000 2.069 152 F HA -0.197 4.340 4.527 0.017 0.000 0.298 152 F C 2.200 178.038 175.800 0.063 0.000 1.113 152 F CA 1.179 59.251 58.000 0.119 0.000 1.214 152 F CB -0.568 38.516 39.000 0.139 0.000 0.978 152 F HN -0.011 nan 8.300 nan 0.000 0.474 153 F N 0.755 120.737 119.950 0.054 0.000 2.095 153 F HA -0.230 4.306 4.527 0.016 0.000 0.298 153 F C 1.996 177.654 175.800 -0.237 0.000 1.104 153 F CA 1.822 59.754 58.000 -0.113 0.000 1.232 153 F CB -0.859 38.093 39.000 -0.079 0.000 0.987 153 F HN 0.010 nan 8.300 nan 0.000 0.475 154 L N 0.147 121.084 121.223 -0.476 0.000 2.013 154 L HA -0.240 4.109 4.340 0.016 0.000 0.212 154 L C 2.644 179.307 176.870 -0.346 0.000 1.073 154 L CA 1.673 56.255 54.840 -0.430 0.000 0.753 154 L CB -0.736 41.251 42.059 -0.119 0.000 0.890 154 L HN 0.173 nan 8.230 nan 0.000 0.432 155 E N -0.297 119.797 120.200 -0.175 0.000 2.077 155 E HA -0.179 4.180 4.350 0.016 0.000 0.193 155 E C 2.184 178.615 176.600 -0.281 0.000 0.989 155 E CA 1.799 58.135 56.400 -0.108 0.000 0.800 155 E CB -0.286 29.437 29.700 0.039 0.000 0.746 155 E HN 0.540 nan 8.360 nan 0.000 0.452 156 V N -1.184 118.466 119.914 -0.440 0.000 2.719 156 V HA 0.070 4.200 4.120 0.016 0.000 0.252 156 V C 2.312 178.116 176.094 -0.483 0.000 1.065 156 V CA 1.375 63.425 62.300 -0.417 0.000 1.086 156 V CB -0.702 30.872 31.823 -0.414 0.000 0.700 156 V HN 0.114 nan 8.190 nan 0.000 0.467 157 A N 1.014 123.353 122.820 -0.802 0.000 1.898 157 A HA 0.097 4.427 4.320 0.016 0.000 0.216 157 A C 2.510 179.633 177.584 -0.768 0.000 1.181 157 A CA 2.240 53.662 52.037 -1.024 0.000 0.620 157 A CB -1.083 16.727 19.000 -1.982 0.000 0.819 157 A HN 0.911 nan 8.150 nan 0.000 0.442 158 A N -0.264 122.236 122.820 -0.533 0.000 1.908 158 A HA -0.200 4.129 4.320 0.016 0.000 0.218 158 A C 2.272 179.768 177.584 -0.147 0.000 1.181 158 A CA 1.795 53.683 52.037 -0.248 0.000 0.627 158 A CB -0.550 18.393 19.000 -0.094 0.000 0.818 158 A HN 0.549 nan 8.150 nan 0.000 0.445 159 R N -0.780 119.618 120.500 -0.170 0.000 2.091 159 R HA -0.136 4.214 4.340 0.016 0.000 0.238 159 R C 2.123 178.379 176.300 -0.074 0.000 1.136 159 R CA 2.076 58.108 56.100 -0.114 0.000 0.959 159 R CB -0.645 29.571 30.300 -0.140 0.000 0.856 159 R HN 0.508 nan 8.270 nan 0.000 0.437 160 T N 0.182 114.677 114.554 -0.099 0.000 2.684 160 T HA -0.141 4.219 4.350 0.016 0.000 0.267 160 T C 1.440 176.203 174.700 0.104 0.000 1.036 160 T CA 1.672 63.762 62.100 -0.018 0.000 1.148 160 T CB -0.399 68.440 68.868 -0.048 0.000 0.863 160 T HN 0.420 nan 8.240 nan 0.000 0.436 161 H N 1.313 120.336 119.070 -0.079 0.000 2.353 161 H HA 0.076 4.644 4.556 0.020 0.000 0.300 161 H C 2.325 177.657 175.328 0.005 0.000 1.090 161 H CA 0.982 57.020 56.048 -0.017 0.000 1.327 161 H CB -0.221 29.553 29.762 0.020 0.000 1.383 161 H HN 0.345 nan 8.280 nan 0.000 0.508 162 K N 0.128 120.601 120.400 0.122 0.000 2.063 162 K HA -0.107 4.223 4.320 0.016 0.000 0.208 162 K C 2.267 178.917 176.600 0.084 0.000 1.048 162 K CA 1.167 57.502 56.287 0.080 0.000 0.928 162 K CB -0.218 32.299 32.500 0.028 0.000 0.713 162 K HN 0.151 nan 8.250 nan 0.000 0.442 163 L N 0.559 121.807 121.223 0.041 0.000 2.046 163 L HA -0.204 4.145 4.340 0.016 0.000 0.208 163 L C 2.521 179.450 176.870 0.098 0.000 1.077 163 L CA 1.391 56.251 54.840 0.033 0.000 0.747 163 L CB -0.324 41.724 42.059 -0.019 0.000 0.896 163 L HN 0.148 nan 8.230 nan 0.000 0.432 164 R N -0.800 119.738 120.500 0.062 0.000 2.075 164 R HA -0.112 4.237 4.340 0.016 0.000 0.232 164 R C 2.233 178.566 176.300 0.056 0.000 1.126 164 R CA 1.166 57.292 56.100 0.043 0.000 0.963 164 R CB -0.495 29.796 30.300 -0.015 0.000 0.858 164 R HN 0.158 nan 8.270 nan 0.000 0.435 165 V N 0.295 120.247 119.914 0.063 0.000 2.407 165 V HA -0.278 3.852 4.120 0.016 0.000 0.248 165 V C 1.920 178.064 176.094 0.082 0.000 1.055 165 V CA 1.680 64.015 62.300 0.058 0.000 1.049 165 V CB -0.616 31.243 31.823 0.059 0.000 0.662 165 V HN 0.313 nan 8.190 nan 0.000 0.455 166 Y N 1.535 121.837 120.300 0.003 0.000 2.151 166 Y HA -0.286 4.275 4.550 0.017 0.000 0.284 166 Y C 2.432 178.333 175.900 0.001 0.000 1.166 166 Y CA 2.219 60.321 58.100 0.004 0.000 1.163 166 Y CB -0.105 38.358 38.460 0.006 0.000 0.974 166 Y HN 0.368 nan 8.280 nan 0.000 0.511 167 E N -0.632 119.662 120.200 0.156 0.000 2.478 167 E HA -0.120 4.240 4.350 0.016 0.000 0.198 167 E C 1.785 178.378 176.600 -0.012 0.000 1.046 167 E CA 0.786 57.229 56.400 0.073 0.000 0.870 167 E CB -0.083 29.680 29.700 0.106 0.000 0.818 167 E HN 0.629 nan 8.360 nan 0.000 0.527 168 M N -0.465 119.121 119.600 -0.023 0.000 2.501 168 M HA 0.033 4.522 4.480 0.016 0.000 0.261 168 M C 0.915 177.182 176.300 -0.056 0.000 1.129 168 M CA 0.601 55.884 55.300 -0.030 0.000 1.126 168 M CB 0.962 33.554 32.600 -0.012 0.000 1.359 168 M HN -0.164 nan 8.290 nan 0.000 0.471 169 T N 0.361 114.855 114.554 -0.100 0.000 2.916 169 T HA 0.208 4.568 4.350 0.016 0.000 0.298 169 T C -0.811 173.776 174.700 -0.189 0.000 1.031 169 T CA -0.837 61.197 62.100 -0.110 0.000 0.993 169 T CB 1.242 70.065 68.868 -0.075 0.000 1.045 169 T HN 0.303 nan 8.240 nan 0.000 0.454 170 D N 2.829 123.138 120.400 -0.152 0.000 2.342 170 D HA 0.095 4.744 4.640 0.016 0.000 0.221 170 D C -0.100 176.125 176.300 -0.125 0.000 1.101 170 D CA -0.389 53.507 54.000 -0.174 0.000 0.837 170 D CB -0.542 40.182 40.800 -0.127 0.000 0.938 170 D HN 0.416 nan 8.370 nan 0.000 0.508 171 N N 2.195 120.833 118.700 -0.104 0.000 2.447 171 N HA 0.076 4.825 4.740 0.016 0.000 0.263 171 N C -1.806 173.662 175.510 -0.070 0.000 1.226 171 N CA -0.767 52.238 53.050 -0.075 0.000 0.906 171 N CB 0.864 39.313 38.487 -0.063 0.000 1.060 171 N HN -0.007 nan 8.380 nan 0.000 0.468 172 P HA -0.142 nan 4.420 nan 0.000 0.218 172 P C 1.383 178.671 177.300 -0.021 0.000 1.149 172 P CA 0.419 63.501 63.100 -0.030 0.000 0.817 172 P CB 0.320 32.007 31.700 -0.022 0.000 0.785 173 V N 0.071 119.959 119.914 -0.043 0.000 2.307 173 V HA -0.235 3.895 4.120 0.016 0.000 0.245 173 V C 2.172 178.243 176.094 -0.038 0.000 1.045 173 V CA 2.397 64.662 62.300 -0.057 0.000 1.024 173 V CB -1.293 30.461 31.823 -0.115 0.000 0.651 173 V HN 0.064 nan 8.190 nan 0.000 0.449 174 A N -0.106 122.689 122.820 -0.040 0.000 1.902 174 A HA -0.212 4.118 4.320 0.016 0.000 0.217 174 A C 2.314 179.917 177.584 0.032 0.000 1.181 174 A CA 1.884 53.911 52.037 -0.017 0.000 0.623 174 A CB -0.592 18.389 19.000 -0.032 0.000 0.818 174 A HN 0.577 nan 8.150 nan 0.000 0.443 175 R N -1.003 119.510 120.500 0.021 0.000 2.115 175 R HA -0.107 4.242 4.340 0.016 0.000 0.230 175 R C 2.179 178.594 176.300 0.193 0.000 1.111 175 R CA 1.354 57.523 56.100 0.115 0.000 0.976 175 R CB -0.177 30.130 30.300 0.013 0.000 0.870 175 R HN 0.630 nan 8.270 nan 0.000 0.445 176 E N 1.037 121.317 120.200 0.132 0.000 2.051 176 E HA -0.182 4.178 4.350 0.016 0.000 0.192 176 E C 1.920 178.629 176.600 0.183 0.000 0.991 176 E CA 1.179 57.689 56.400 0.184 0.000 0.799 176 E CB -0.083 29.692 29.700 0.126 0.000 0.748 176 E HN 0.062 nan 8.360 nan 0.000 0.449 177 M N 0.249 119.905 119.600 0.093 0.000 2.086 177 M HA -0.155 4.334 4.480 0.016 0.000 0.261 177 M C 2.039 178.388 176.300 0.082 0.000 1.067 177 M CA 1.616 56.950 55.300 0.057 0.000 1.116 177 M CB -0.475 32.128 32.600 0.006 0.000 1.348 177 M HN 0.236 nan 8.290 nan 0.000 0.407 178 I N 0.030 120.667 120.570 0.112 0.000 2.252 178 I HA -0.183 3.997 4.170 0.016 0.000 0.245 178 I C 2.608 178.782 176.117 0.095 0.000 1.102 178 I CA 1.210 62.576 61.300 0.110 0.000 1.385 178 I CB -1.110 37.009 38.000 0.198 0.000 1.064 178 I HN 0.409 nan 8.210 nan 0.000 0.414 179 G N 0.122 109.026 108.800 0.175 0.000 2.476 179 G HA2 -0.350 3.620 3.960 0.016 0.000 0.218 179 G HA3 -0.350 3.620 3.960 0.016 0.000 0.218 179 G C 1.650 176.659 174.900 0.183 0.000 1.164 179 G CA 0.924 46.132 45.100 0.181 0.000 0.768 179 G HN 0.344 nan 8.290 nan 0.000 0.560 180 Y N 1.103 121.393 120.300 -0.015 0.000 2.145 180 Y HA 0.019 4.578 4.550 0.015 0.000 0.286 180 Y C 2.571 178.342 175.900 -0.214 0.000 1.145 180 Y CA 1.299 59.209 58.100 -0.316 0.000 1.148 180 Y CB -0.215 37.884 38.460 -0.602 0.000 0.981 180 Y HN 0.102 nan 8.280 nan 0.000 0.507 181 L N -0.588 120.512 121.223 -0.206 0.000 2.291 181 L HA -0.164 4.186 4.340 0.016 0.000 0.214 181 L C 2.247 178.981 176.870 -0.226 0.000 1.120 181 L CA 0.517 55.169 54.840 -0.314 0.000 0.799 181 L CB -0.488 41.422 42.059 -0.248 0.000 0.925 181 L HN 0.298 nan 8.230 nan 0.000 0.446 182 L N -0.882 120.254 121.223 -0.145 0.000 2.046 182 L HA -0.190 4.160 4.340 0.016 0.000 0.208 182 L C 2.508 179.292 176.870 -0.143 0.000 1.077 182 L CA 0.907 55.672 54.840 -0.124 0.000 0.747 182 L CB -0.466 41.532 42.059 -0.101 0.000 0.896 182 L HN 0.059 nan 8.230 nan 0.000 0.432 183 V N -0.539 119.282 119.914 -0.155 0.000 2.307 183 V HA -0.212 3.918 4.120 0.016 0.000 0.245 183 V C 2.673 178.638 176.094 -0.216 0.000 1.045 183 V CA 1.429 63.656 62.300 -0.121 0.000 1.024 183 V CB -0.604 31.201 31.823 -0.030 0.000 0.651 183 V HN 0.401 nan 8.190 nan 0.000 0.449 184 R N 0.787 121.042 120.500 -0.408 0.000 2.096 184 R HA -0.060 4.289 4.340 0.016 0.000 0.235 184 R C 2.408 178.371 176.300 -0.562 0.000 1.127 184 R CA 1.442 57.260 56.100 -0.469 0.000 0.968 184 R CB -1.495 28.527 30.300 -0.463 0.000 0.861 184 R HN 0.557 nan 8.270 nan 0.000 0.440 185 G N 0.053 108.637 108.800 -0.359 0.000 2.422 185 G HA2 -0.153 3.816 3.960 0.016 0.000 0.218 185 G HA3 -0.153 3.816 3.960 0.016 0.000 0.218 185 G C 1.591 176.393 174.900 -0.163 0.000 1.140 185 G CA 0.779 45.736 45.100 -0.238 0.000 0.775 185 G HN 0.459 nan 8.290 nan 0.000 0.545 186 G N 0.592 109.311 108.800 -0.136 0.000 2.418 186 G HA2 -0.146 3.824 3.960 0.016 0.000 0.217 186 G HA3 -0.146 3.824 3.960 0.016 0.000 0.217 186 G C 1.758 176.657 174.900 -0.001 0.000 1.158 186 G CA 1.144 46.215 45.100 -0.048 0.000 0.771 186 G HN 0.295 nan 8.290 nan 0.000 0.545 187 V N 0.573 120.443 119.914 -0.075 0.000 2.295 187 V HA -0.235 3.894 4.120 0.016 0.000 0.246 187 V C 2.442 178.449 176.094 -0.145 0.000 1.049 187 V CA 2.280 64.517 62.300 -0.105 0.000 1.024 187 V CB -0.880 30.783 31.823 -0.267 0.000 0.648 187 V HN 0.566 nan 8.190 nan 0.000 0.447 188 H N -0.160 118.780 119.070 -0.216 0.000 2.321 188 H HA -0.103 4.463 4.556 0.016 0.000 0.300 188 H C 2.356 177.563 175.328 -0.202 0.000 1.087 188 H CA 1.056 56.912 56.048 -0.319 0.000 1.319 188 H CB -0.135 29.525 29.762 -0.170 0.000 1.379 188 H HN 0.475 nan 8.280 nan 0.000 0.501 189 A N 1.411 124.284 122.820 0.088 0.000 1.883 189 A HA -0.187 4.143 4.320 0.016 0.000 0.217 189 A C 2.587 180.330 177.584 0.265 0.000 1.186 189 A CA 1.554 53.648 52.037 0.095 0.000 0.624 189 A CB -0.995 17.927 19.000 -0.130 0.000 0.822 189 A HN 0.479 nan 8.150 nan 0.000 0.444 190 A N -0.278 122.684 122.820 0.238 0.000 1.902 190 A HA 0.143 4.472 4.320 0.016 0.000 0.217 190 A C 2.502 180.328 177.584 0.403 0.000 1.181 190 A CA 2.196 54.445 52.037 0.354 0.000 0.623 190 A CB -0.981 18.271 19.000 0.421 0.000 0.818 190 A HN 1.068 nan 8.150 nan 0.000 0.443 191 A N -1.324 121.669 122.820 0.288 0.000 1.873 191 A HA -0.021 4.308 4.320 0.016 0.000 0.215 191 A C 2.070 179.741 177.584 0.144 0.000 1.186 191 A CA 1.526 53.682 52.037 0.198 0.000 0.616 191 A CB -0.781 18.077 19.000 -0.237 0.000 0.823 191 A HN 0.544 nan 8.150 nan 0.000 0.442 192 Y N 0.310 120.742 120.300 0.221 0.000 2.242 192 Y HA -0.027 4.532 4.550 0.016 0.000 0.291 192 Y C 2.747 178.802 175.900 0.258 0.000 1.137 192 Y CA 0.391 58.629 58.100 0.229 0.000 1.181 192 Y CB -1.222 37.379 38.460 0.236 0.000 0.989 192 Y HN 0.301 nan 8.280 nan 0.000 0.527 193 G N -0.128 108.962 108.800 0.483 0.000 2.418 193 G HA2 -0.235 3.735 3.960 0.016 0.000 0.217 193 G HA3 -0.235 3.735 3.960 0.016 0.000 0.217 193 G C 1.728 176.716 174.900 0.147 0.000 1.158 193 G CA 0.809 46.034 45.100 0.209 0.000 0.771 193 G HN 0.312 nan 8.290 nan 0.000 0.545 194 K N 0.530 121.053 120.400 0.204 0.000 2.097 194 K HA 0.066 4.395 4.320 0.016 0.000 0.206 194 K C 2.939 179.649 176.600 0.183 0.000 1.049 194 K CA 0.939 57.320 56.287 0.157 0.000 0.933 194 K CB -0.195 32.401 32.500 0.160 0.000 0.717 194 K HN 0.268 nan 8.250 nan 0.000 0.442 195 A N 1.382 124.354 122.820 0.253 0.000 1.877 195 A HA -0.139 4.190 4.320 0.016 0.000 0.216 195 A C 2.123 179.873 177.584 0.277 0.000 1.186 195 A CA 1.257 53.507 52.037 0.355 0.000 0.620 195 A CB -0.649 18.622 19.000 0.452 0.000 0.822 195 A HN 0.156 nan 8.150 nan 0.000 0.443 196 L N -0.680 120.649 121.223 0.176 0.000 2.046 196 L HA -0.227 4.123 4.340 0.016 0.000 0.208 196 L C 2.624 179.523 176.870 0.049 0.000 1.077 196 L CA 1.671 56.554 54.840 0.071 0.000 0.747 196 L CB -0.574 41.474 42.059 -0.018 0.000 0.896 196 L HN 0.483 nan 8.230 nan 0.000 0.432 197 E N -0.181 120.051 120.200 0.053 0.000 2.070 197 E HA -0.258 4.101 4.350 0.016 0.000 0.197 197 E C 2.305 178.945 176.600 0.067 0.000 1.004 197 E CA 1.813 58.238 56.400 0.041 0.000 0.805 197 E CB -0.140 29.587 29.700 0.044 0.000 0.744 197 E HN 0.561 nan 8.360 nan 0.000 0.451 198 S N 0.592 116.364 115.700 0.119 0.000 2.399 198 S HA -0.113 4.367 4.470 0.016 0.000 0.231 198 S C 1.986 176.667 174.600 0.135 0.000 1.022 198 S CA 0.827 59.117 58.200 0.149 0.000 0.983 198 S CB -0.279 63.060 63.200 0.232 0.000 0.803 198 S HN 0.166 nan 8.310 nan 0.000 0.480 199 L N 1.166 122.450 121.223 0.101 0.000 2.307 199 L HA 0.137 4.486 4.340 0.016 0.000 0.211 199 L C 2.708 179.582 176.870 0.006 0.000 1.099 199 L CA 1.282 56.133 54.840 0.019 0.000 0.816 199 L CB -0.209 41.803 42.059 -0.078 0.000 0.952 199 L HN 0.661 nan 8.230 nan 0.000 0.455 200 T N -6.019 108.542 114.554 0.013 0.000 2.969 200 T HA 0.256 4.616 4.350 0.016 0.000 0.258 200 T C 1.466 176.168 174.700 0.003 0.000 0.962 200 T CA 0.565 62.665 62.100 -0.000 0.000 0.903 200 T CB 0.977 69.838 68.868 -0.012 0.000 1.177 200 T HN 0.266 nan 8.240 nan 0.000 0.511 201 G N 1.236 110.043 108.800 0.011 0.000 2.184 201 G HA2 -0.236 3.734 3.960 0.016 0.000 0.264 201 G HA3 -0.236 3.734 3.960 0.016 0.000 0.264 201 G C 0.079 174.978 174.900 -0.002 0.000 0.975 201 G CA 0.167 45.272 45.100 0.008 0.000 0.642 201 G HN 0.809 nan 8.290 nan 0.000 0.536 202 V N 0.861 120.768 119.914 -0.013 0.000 2.498 202 V HA 0.364 4.494 4.120 0.016 0.000 0.279 202 V C 0.959 177.032 176.094 -0.035 0.000 1.048 202 V CA -0.020 62.264 62.300 -0.027 0.000 0.967 202 V CB 1.759 33.557 31.823 -0.042 0.000 0.988 202 V HN 0.387 nan 8.190 nan 0.000 0.473 203 E N 4.570 124.754 120.200 -0.027 0.000 2.148 203 E HA 0.073 4.432 4.350 0.016 0.000 0.308 203 E C 1.114 177.692 176.600 -0.037 0.000 1.278 203 E CA -0.396 55.992 56.400 -0.019 0.000 1.368 203 E CB 0.138 29.836 29.700 -0.003 0.000 1.229 203 E HN 0.602 nan 8.360 nan 0.000 0.494 204 M N 0.340 119.881 119.600 -0.098 0.000 2.202 204 M HA -0.143 4.347 4.480 0.016 0.000 0.262 204 M C 2.247 178.515 176.300 -0.054 0.000 1.063 204 M CA 1.634 56.803 55.300 -0.219 0.000 1.097 204 M CB -1.396 30.879 32.600 -0.542 0.000 1.382 204 M HN 0.388 nan 8.290 nan 0.000 0.413 205 T N -2.045 112.537 114.554 0.047 0.000 2.929 205 T HA -0.157 4.202 4.350 0.016 0.000 0.271 205 T C 1.720 176.496 174.700 0.126 0.000 1.085 205 T CA 1.226 63.420 62.100 0.157 0.000 1.125 205 T CB -0.370 68.578 68.868 0.133 0.000 0.874 205 T HN 0.437 nan 8.240 nan 0.000 0.494 206 K N 0.321 120.766 120.400 0.074 0.000 2.442 206 K HA 0.154 4.484 4.320 0.016 0.000 0.198 206 K C 2.158 178.806 176.600 0.080 0.000 1.042 206 K CA 0.477 56.801 56.287 0.062 0.000 0.958 206 K CB -0.291 32.230 32.500 0.035 0.000 0.766 206 K HN 0.395 nan 8.250 nan 0.000 0.474 207 M N 0.903 120.575 119.600 0.119 0.000 2.492 207 M HA 0.048 4.537 4.480 0.016 0.000 0.262 207 M C -0.140 176.252 176.300 0.154 0.000 1.090 207 M CA 0.515 55.903 55.300 0.146 0.000 1.110 207 M CB 0.273 33.008 32.600 0.225 0.000 1.407 207 M HN 0.052 nan 8.290 nan 0.000 0.470 208 L N 1.871 123.195 121.223 0.168 0.000 2.436 208 L HA 0.266 4.615 4.340 0.016 0.000 0.265 208 L C -1.939 174.969 176.870 0.063 0.000 1.168 208 L CA -1.920 52.989 54.840 0.115 0.000 0.815 208 L CB -0.094 42.044 42.059 0.131 0.000 1.109 208 L HN 0.034 nan 8.230 nan 0.000 0.462 209 P HA 0.381 nan 4.420 nan 0.000 0.279 209 P C -1.016 176.285 177.300 0.002 0.000 1.252 209 P CA -0.303 62.801 63.100 0.007 0.000 0.811 209 P CB 1.494 33.186 31.700 -0.014 0.000 1.035 210 I N 2.051 122.602 120.570 -0.031 0.000 2.498 210 I HA 0.317 4.496 4.170 0.016 0.000 0.290 210 I C -2.207 173.867 176.117 -0.072 0.000 1.032 210 I CA -2.842 58.434 61.300 -0.039 0.000 1.073 210 I CB 2.044 40.019 38.000 -0.043 0.000 1.251 210 I HN 0.168 nan 8.210 nan 0.000 0.426 211 P HA -0.047 nan 4.420 nan 0.000 0.272 211 P C -0.592 176.695 177.300 -0.021 0.000 1.243 211 P CA -0.449 62.635 63.100 -0.028 0.000 0.803 211 P CB 0.482 32.167 31.700 -0.024 0.000 0.974 212 K N 1.145 121.540 120.400 -0.009 0.000 2.278 212 K HA 0.371 4.701 4.320 0.016 0.000 0.237 212 K C -0.667 175.926 176.600 -0.013 0.000 1.229 212 K CA 0.126 56.410 56.287 -0.005 0.000 1.155 212 K CB -1.642 30.861 32.500 0.004 0.000 1.590 212 K HN 0.360 nan 8.250 nan 0.000 0.290 213 I N 0.893 121.449 120.570 -0.023 0.000 2.644 213 I HA 0.294 4.474 4.170 0.016 0.000 0.291 213 I C -1.353 174.738 176.117 -0.042 0.000 1.180 213 I CA -0.761 60.520 61.300 -0.031 0.000 1.040 213 I CB 1.645 39.623 38.000 -0.036 0.000 1.255 213 I HN 0.209 nan 8.210 nan 0.000 0.422 214 D N 5.897 126.271 120.400 -0.044 0.000 2.255 214 D HA 0.188 4.838 4.640 0.016 0.000 0.249 214 D C 0.769 177.026 176.300 -0.072 0.000 1.078 214 D CA -0.178 53.791 54.000 -0.052 0.000 0.896 214 D CB 1.221 41.993 40.800 -0.046 0.000 1.194 214 D HN 0.477 nan 8.370 nan 0.000 0.429 215 N N 0.318 118.970 118.700 -0.080 0.000 2.258 215 N HA -0.167 4.582 4.740 0.016 0.000 0.187 215 N C 1.624 177.077 175.510 -0.095 0.000 1.012 215 N CA 0.830 53.822 53.050 -0.096 0.000 0.870 215 N CB -0.166 38.269 38.487 -0.087 0.000 0.977 215 N HN 0.425 nan 8.380 nan 0.000 0.434 216 S N -0.105 115.542 115.700 -0.088 0.000 2.469 216 S HA -0.009 4.470 4.470 0.016 0.000 0.238 216 S C 1.432 175.992 174.600 -0.067 0.000 0.998 216 S CA 0.691 58.843 58.200 -0.081 0.000 0.957 216 S CB 0.021 63.174 63.200 -0.078 0.000 0.764 216 S HN 0.043 nan 8.310 nan 0.000 0.514 217 K N 0.913 121.272 120.400 -0.069 0.000 2.459 217 K HA 0.296 4.626 4.320 0.016 0.000 0.193 217 K C 0.074 176.630 176.600 -0.073 0.000 1.030 217 K CA 0.058 56.310 56.287 -0.058 0.000 1.026 217 K CB -0.132 32.338 32.500 -0.051 0.000 0.809 217 K HN 0.437 nan 8.250 nan 0.000 0.504 218 I N 2.446 122.946 120.570 -0.117 0.000 2.328 218 I HA 0.159 4.339 4.170 0.016 0.000 0.287 218 I C -1.764 174.306 176.117 -0.079 0.000 1.012 218 I CA -2.676 58.513 61.300 -0.185 0.000 1.195 218 I CB 1.194 38.966 38.000 -0.379 0.000 1.350 218 I HN -0.268 nan 8.210 nan 0.000 0.464 219 P HA -0.149 nan 4.420 nan 0.000 0.216 219 P C 1.084 178.394 177.300 0.017 0.000 1.153 219 P CA 1.445 64.554 63.100 0.016 0.000 0.858 219 P CB 0.503 32.234 31.700 0.050 0.000 0.789 220 E N -0.793 119.453 120.200 0.077 0.000 2.208 220 E HA -0.051 4.309 4.350 0.016 0.000 0.193 220 E C 2.034 178.725 176.600 0.153 0.000 0.988 220 E CA 1.146 57.612 56.400 0.109 0.000 0.828 220 E CB -0.870 28.962 29.700 0.221 0.000 0.763 220 E HN 0.169 nan 8.360 nan 0.000 0.478 221 A N 1.020 123.894 122.820 0.090 0.000 1.897 221 A HA -0.154 4.175 4.320 0.016 0.000 0.215 221 A C 2.055 179.677 177.584 0.064 0.000 1.181 221 A CA 1.441 53.545 52.037 0.111 0.000 0.620 221 A CB -0.331 18.663 19.000 -0.010 0.000 0.821 221 A HN 0.125 nan 8.150 nan 0.000 0.443 222 K N 0.297 120.688 120.400 -0.016 0.000 2.103 222 K HA -0.213 4.116 4.320 0.016 0.000 0.207 222 K C 2.100 178.654 176.600 -0.077 0.000 1.048 222 K CA 1.783 58.038 56.287 -0.053 0.000 0.930 222 K CB -0.182 32.282 32.500 -0.060 0.000 0.716 222 K HN 0.464 nan 8.250 nan 0.000 0.444 223 K N -0.252 120.074 120.400 -0.123 0.000 2.044 223 K HA -0.230 4.100 4.320 0.016 0.000 0.210 223 K C 1.763 178.163 176.600 -0.334 0.000 1.049 223 K CA 1.959 58.084 56.287 -0.269 0.000 0.927 223 K CB -0.248 31.998 32.500 -0.424 0.000 0.713 223 K HN 0.197 nan 8.250 nan 0.000 0.443 224 Y N 0.375 120.682 120.300 0.012 0.000 2.337 224 Y HA -0.006 4.553 4.550 0.015 0.000 0.293 224 Y C 2.288 178.152 175.900 -0.060 0.000 1.123 224 Y CA 1.022 59.128 58.100 0.011 0.000 1.201 224 Y CB -0.149 38.503 38.460 0.321 0.000 1.011 224 Y HN 0.034 nan 8.280 nan 0.000 0.545 225 M N -0.383 119.287 119.600 0.116 0.000 2.159 225 M HA -0.216 4.274 4.480 0.016 0.000 0.263 225 M C 1.195 177.522 176.300 0.044 0.000 1.063 225 M CA 1.554 56.903 55.300 0.080 0.000 1.110 225 M CB -0.313 32.172 32.600 -0.191 0.000 1.374 225 M HN 0.109 nan 8.290 nan 0.000 0.411 226 D N 0.582 120.947 120.400 -0.058 0.000 2.263 226 D HA -0.052 4.598 4.640 0.016 0.000 0.208 226 D C 1.787 178.019 176.300 -0.113 0.000 0.971 226 D CA 1.034 54.991 54.000 -0.072 0.000 0.867 226 D CB -0.104 40.639 40.800 -0.096 0.000 0.929 226 D HN 0.376 nan 8.370 nan 0.000 0.492 227 L N -1.143 119.927 121.223 -0.254 0.000 2.567 227 L HA 0.211 4.561 4.340 0.016 0.000 0.225 227 L C 1.514 178.197 176.870 -0.313 0.000 1.119 227 L CA 0.402 54.989 54.840 -0.422 0.000 0.871 227 L CB 0.127 41.621 42.059 -0.942 0.000 1.036 227 L HN 0.097 nan 8.230 nan 0.000 0.459 228 G N -0.957 107.787 108.800 -0.093 0.000 2.157 228 G HA2 -0.282 3.688 3.960 0.016 0.000 0.239 228 G HA3 -0.282 3.688 3.960 0.016 0.000 0.239 228 G C 0.475 175.483 174.900 0.180 0.000 0.982 228 G CA -0.122 45.011 45.100 0.055 0.000 0.650 228 G HN 0.163 nan 8.290 nan 0.000 0.527 229 F N 1.564 121.654 119.950 0.233 0.000 2.502 229 F HA 0.104 4.640 4.527 0.015 0.000 0.298 229 F C 2.517 178.400 175.800 0.138 0.000 1.111 229 F CA 0.783 58.907 58.000 0.207 0.000 1.445 229 F CB -0.697 38.499 39.000 0.327 0.000 1.081 229 F HN 0.627 nan 8.300 nan 0.000 0.558 230 H N -0.149 119.068 119.070 0.245 0.000 2.545 230 H HA 0.050 4.616 4.556 0.016 0.000 0.282 230 H C 1.525 176.988 175.328 0.224 0.000 1.020 230 H CA 0.737 56.886 56.048 0.169 0.000 1.243 230 H CB -0.565 29.268 29.762 0.117 0.000 1.377 230 H HN 0.258 nan 8.280 nan 0.000 0.581 231 R N 0.342 120.695 120.500 -0.245 0.000 2.276 231 R HA 0.074 4.424 4.340 0.016 0.000 0.196 231 R C -0.198 176.231 176.300 0.214 0.000 0.961 231 R CA 0.014 56.075 56.100 -0.066 0.000 1.024 231 R CB 0.240 30.412 30.300 -0.213 0.000 0.940 231 R HN 0.169 nan 8.270 nan 0.000 0.480 232 N N 1.250 119.992 118.700 0.070 0.000 2.425 232 N HA 0.138 4.888 4.740 0.016 0.000 0.268 232 N C -1.344 173.934 175.510 -0.386 0.000 0.991 232 N CA -0.412 52.523 53.050 -0.192 0.000 0.931 232 N CB 1.799 39.948 38.487 -0.563 0.000 1.130 232 N HN -0.053 nan 8.380 nan 0.000 0.493 233 L N 4.154 125.108 121.223 -0.448 0.000 2.277 233 L HA 0.392 4.741 4.340 0.016 0.000 0.284 233 L C -1.183 175.433 176.870 -0.424 0.000 1.028 233 L CA -0.591 53.871 54.840 -0.629 0.000 0.835 233 L CB -0.199 41.181 42.059 -1.131 0.000 1.215 233 L HN 0.378 nan 8.230 nan 0.000 0.425 234 Y N 3.681 123.878 120.300 -0.172 0.000 2.359 234 Y HA 0.286 4.846 4.550 0.016 0.000 0.330 234 Y C 0.760 176.507 175.900 -0.255 0.000 1.143 234 Y CA -0.097 57.829 58.100 -0.290 0.000 1.318 234 Y CB 0.492 38.608 38.460 -0.573 0.000 1.234 234 Y HN 0.485 nan 8.280 nan 0.000 0.522 235 R N 4.077 124.517 120.500 -0.100 0.000 2.235 235 R HA 0.258 4.607 4.340 0.016 0.000 0.338 235 R C -1.373 174.895 176.300 -0.052 0.000 1.087 235 R CA -0.361 55.729 56.100 -0.016 0.000 0.948 235 R CB -0.284 30.018 30.300 0.003 0.000 1.099 235 R HN 0.629 nan 8.270 nan 0.000 0.483 236 F N 2.773 122.760 119.950 0.062 0.000 2.669 236 F HA 0.192 4.729 4.527 0.017 0.000 0.353 236 F C 0.436 176.284 175.800 0.080 0.000 1.192 236 F CA 0.189 58.223 58.000 0.058 0.000 1.317 236 F CB 0.529 39.551 39.000 0.037 0.000 1.652 236 F HN 0.328 nan 8.300 nan 0.000 0.608 237 S N 0.557 116.358 115.700 0.169 0.000 2.543 237 S HA 0.373 4.853 4.470 0.016 0.000 0.273 237 S C -2.143 172.479 174.600 0.036 0.000 1.152 237 S CA -1.150 57.125 58.200 0.124 0.000 0.910 237 S CB 1.556 64.859 63.200 0.171 0.000 1.105 237 S HN -0.027 nan 8.310 nan 0.000 0.465 238 P HA 0.070 nan 4.420 nan 0.000 0.216 238 P C 0.357 177.635 177.300 -0.037 0.000 1.153 238 P CA 1.268 64.359 63.100 -0.014 0.000 0.848 238 P CB 0.183 31.873 31.700 -0.017 0.000 0.787 239 E N -2.553 117.604 120.200 -0.072 0.000 2.665 239 E HA 0.124 4.483 4.350 0.016 0.000 0.225 239 E C -0.039 176.468 176.600 -0.155 0.000 0.922 239 E CA -0.119 56.225 56.400 -0.092 0.000 1.242 239 E CB 0.553 30.202 29.700 -0.085 0.000 1.197 239 E HN 0.234 nan 8.360 nan 0.000 0.581 240 D N -0.002 120.243 120.400 -0.258 0.000 2.442 240 D HA 0.194 4.844 4.640 0.016 0.000 0.254 240 D C -0.451 175.596 176.300 -0.422 0.000 1.069 240 D CA -0.562 53.124 54.000 -0.522 0.000 1.017 240 D CB 0.925 41.096 40.800 -1.048 0.000 1.172 240 D HN -0.075 nan 8.370 nan 0.000 0.561 241 Y N -0.554 119.714 120.300 -0.053 0.000 3.305 241 Y HA -0.212 4.348 4.550 0.017 0.000 0.209 241 Y C 1.200 177.065 175.900 -0.057 0.000 1.354 241 Y CA 0.039 58.090 58.100 -0.081 0.000 1.392 241 Y CB -2.414 35.971 38.460 -0.125 0.000 1.446 241 Y HN 0.298 nan 8.280 nan 0.000 0.553 242 R N -0.006 120.507 120.500 0.021 0.000 2.310 242 R HA 0.049 4.399 4.340 0.016 0.000 0.202 242 R C 0.226 176.535 176.300 0.015 0.000 0.933 242 R CA 0.602 56.707 56.100 0.009 0.000 1.054 242 R CB 0.232 30.522 30.300 -0.017 0.000 0.985 242 R HN 0.298 nan 8.270 nan 0.000 0.489 243 D N 0.354 120.768 120.400 0.023 0.000 2.463 243 D HA 0.078 4.727 4.640 0.016 0.000 0.224 243 D C 1.307 177.605 176.300 -0.003 0.000 1.174 243 D CA 0.019 54.024 54.000 0.007 0.000 0.829 243 D CB 0.443 41.246 40.800 0.005 0.000 0.993 243 D HN 0.138 nan 8.370 nan 0.000 0.497 244 L N 0.310 121.540 121.223 0.011 0.000 2.131 244 L HA -0.070 4.280 4.340 0.016 0.000 0.210 244 L C 2.392 179.301 176.870 0.064 0.000 1.092 244 L CA 1.381 56.230 54.840 0.015 0.000 0.759 244 L CB -0.329 41.734 42.059 0.007 0.000 0.903 244 L HN 0.135 nan 8.230 nan 0.000 0.435 245 G N -0.391 108.445 108.800 0.061 0.000 2.625 245 G HA2 -0.098 3.871 3.960 0.016 0.000 0.214 245 G HA3 -0.098 3.871 3.960 0.016 0.000 0.214 245 G C 1.549 176.462 174.900 0.022 0.000 1.132 245 G CA 0.056 45.196 45.100 0.067 0.000 0.782 245 G HN 0.260 nan 8.290 nan 0.000 0.538 246 L N -0.539 120.683 121.223 -0.002 0.000 2.217 246 L HA 0.114 4.464 4.340 0.016 0.000 0.211 246 L C 2.441 179.292 176.870 -0.032 0.000 1.107 246 L CA 0.670 55.493 54.840 -0.027 0.000 0.783 246 L CB -0.147 41.881 42.059 -0.050 0.000 0.919 246 L HN 0.255 nan 8.230 nan 0.000 0.442 247 I N -2.683 117.880 120.570 -0.012 0.000 3.194 247 I HA -0.094 4.086 4.170 0.016 0.000 0.271 247 I C 1.005 177.188 176.117 0.110 0.000 1.150 247 I CA 0.089 61.405 61.300 0.026 0.000 1.440 247 I CB 0.145 38.142 38.000 -0.004 0.000 1.276 247 I HN 0.241 nan 8.210 nan 0.000 0.457 248 W N 6.357 127.619 121.300 -0.064 0.000 2.290 248 W HA 0.257 4.926 4.660 0.017 0.000 0.408 248 W C -0.229 176.260 176.519 -0.050 0.000 0.966 248 W CA 0.005 57.316 57.345 -0.057 0.000 1.579 248 W CB 0.073 29.489 29.460 -0.073 0.000 1.662 248 W HN 0.113 nan 8.180 nan 0.000 0.341 249 K N 3.671 123.832 120.400 -0.398 0.000 2.578 249 K HA 0.708 5.037 4.320 0.016 0.000 0.287 249 K C 0.136 176.519 176.600 -0.361 0.000 1.010 249 K CA -0.262 55.815 56.287 -0.349 0.000 0.889 249 K CB 1.134 33.540 32.500 -0.157 0.000 1.514 249 K HN 0.407 nan 8.250 nan 0.000 0.424 250 G N 0.078 108.717 108.800 -0.268 0.000 2.593 250 G HA2 0.076 4.046 3.960 0.016 0.000 0.237 250 G HA3 0.076 4.046 3.960 0.016 0.000 0.237 250 G C -0.331 174.416 174.900 -0.254 0.000 1.312 250 G CA -0.281 44.693 45.100 -0.209 0.000 0.896 250 G HN 1.180 nan 8.290 nan 0.000 0.574 251 A N -0.437 122.278 122.820 -0.176 0.000 2.354 251 A HA 0.734 5.063 4.320 0.016 0.000 0.269 251 A C 0.915 178.407 177.584 -0.152 0.000 1.109 251 A CA 1.289 53.245 52.037 -0.136 0.000 0.800 251 A CB 0.885 19.843 19.000 -0.069 0.000 1.045 251 A HN 2.298 nan 8.150 nan 0.000 0.489 252 S N 2.090 117.729 115.700 -0.102 0.000 2.549 252 S HA 0.320 4.800 4.470 0.016 0.000 0.279 252 S C -1.546 173.080 174.600 0.043 0.000 1.321 252 S CA -1.141 57.053 58.200 -0.011 0.000 1.054 252 S CB 0.451 63.715 63.200 0.106 0.000 0.899 252 S HN 0.458 nan 8.310 nan 0.000 0.497 253 P HA -0.048 nan 4.420 nan 0.000 0.222 253 P C 1.074 178.410 177.300 0.061 0.000 1.147 253 P CA 0.753 63.896 63.100 0.072 0.000 0.790 253 P CB 0.158 31.917 31.700 0.099 0.000 0.780 254 E N 0.127 120.375 120.200 0.081 0.000 2.072 254 E HA -0.150 4.210 4.350 0.016 0.000 0.191 254 E C 0.782 177.385 176.600 0.005 0.000 0.985 254 E CA 1.625 58.036 56.400 0.018 0.000 0.801 254 E CB -0.314 29.354 29.700 -0.054 0.000 0.750 254 E HN 0.494 nan 8.360 nan 0.000 0.452 255 D N -2.944 117.487 120.400 0.051 0.000 2.480 255 D HA 0.124 4.774 4.640 0.016 0.000 0.276 255 D C 1.147 177.471 176.300 0.040 0.000 1.294 255 D CA 0.590 54.613 54.000 0.040 0.000 0.829 255 D CB 0.129 40.963 40.800 0.057 0.000 1.242 255 D HN 0.166 nan 8.370 nan 0.000 0.513 256 G N 0.684 109.504 108.800 0.033 0.000 2.184 256 G HA2 -0.293 3.676 3.960 0.016 0.000 0.264 256 G HA3 -0.293 3.676 3.960 0.016 0.000 0.264 256 G C 0.580 175.476 174.900 -0.007 0.000 0.975 256 G CA 0.868 45.972 45.100 0.007 0.000 0.642 256 G HN 0.926 nan 8.290 nan 0.000 0.536 257 T N -1.497 113.063 114.554 0.010 0.000 2.849 257 T HA 0.573 4.933 4.350 0.016 0.000 0.284 257 T C 0.190 174.847 174.700 -0.071 0.000 1.004 257 T CA 0.221 62.312 62.100 -0.015 0.000 1.021 257 T CB 2.133 71.010 68.868 0.015 0.000 1.013 257 T HN 0.424 nan 8.240 nan 0.000 0.527 258 E N 0.773 120.919 120.200 -0.089 0.000 2.344 258 E HA 0.367 4.726 4.350 0.016 0.000 0.270 258 E C 0.098 176.585 176.600 -0.188 0.000 1.021 258 E CA -0.660 55.654 56.400 -0.143 0.000 0.887 258 E CB 0.446 30.078 29.700 -0.112 0.000 0.997 258 E HN 0.723 nan 8.360 nan 0.000 0.429 259 V N 2.502 122.220 119.914 -0.325 0.000 3.036 259 V HA 0.720 4.850 4.120 0.016 0.000 0.308 259 V C -0.208 175.708 176.094 -0.296 0.000 1.070 259 V CA -0.697 61.362 62.300 -0.401 0.000 1.056 259 V CB 1.566 32.784 31.823 -1.009 0.000 1.084 259 V HN 0.492 nan 8.190 nan 0.000 0.471 260 V N 2.428 122.328 119.914 -0.024 0.000 3.049 260 V HA 0.594 4.724 4.120 0.016 0.000 0.309 260 V C -0.520 175.741 176.094 0.278 0.000 1.148 260 V CA -0.493 61.846 62.300 0.066 0.000 0.990 260 V CB 2.635 34.460 31.823 0.003 0.000 1.039 260 V HN 0.971 nan 8.190 nan 0.000 0.430 261 V N 5.364 125.392 119.914 0.191 0.000 2.498 261 V HA 0.421 4.551 4.120 0.016 0.000 0.279 261 V C -0.102 175.975 176.094 -0.029 0.000 1.048 261 V CA -0.296 62.057 62.300 0.090 0.000 0.967 261 V CB 1.497 33.369 31.823 0.082 0.000 0.988 261 V HN 0.597 nan 8.190 nan 0.000 0.473 262 V N 4.044 123.879 119.914 -0.131 0.000 2.370 262 V HA 0.321 4.451 4.120 0.016 0.000 0.283 262 V C -0.221 175.838 176.094 -0.059 0.000 1.023 262 V CA -0.801 61.431 62.300 -0.113 0.000 0.857 262 V CB 1.630 33.319 31.823 -0.223 0.000 0.985 262 V HN 0.812 nan 8.190 nan 0.000 0.443 263 D N 4.348 124.732 120.400 -0.027 0.000 2.371 263 D HA 0.506 5.156 4.640 0.016 0.000 0.256 263 D C 0.656 176.936 176.300 -0.034 0.000 1.193 263 D CA 1.488 55.473 54.000 -0.026 0.000 0.881 263 D CB 1.306 42.096 40.800 -0.016 0.000 1.143 263 D HN 1.004 nan 8.370 nan 0.000 0.473 264 G N 3.183 111.939 108.800 -0.074 0.000 2.707 264 G HA2 -0.130 3.839 3.960 0.016 0.000 0.686 264 G HA3 -0.130 3.839 3.960 0.016 0.000 0.686 264 G C -2.870 171.874 174.900 -0.259 0.000 1.315 264 G CA -1.113 43.914 45.100 -0.122 0.000 0.832 264 G HN 0.374 nan 8.290 nan 0.000 0.573 265 P HA 0.371 nan 4.420 nan 0.000 0.276 265 P C -2.129 174.904 177.300 -0.445 0.000 1.252 265 P CA -1.023 61.711 63.100 -0.610 0.000 0.802 265 P CB 0.433 31.977 31.700 -0.260 0.000 1.035 266 P HA 0.059 nan 4.420 nan 0.000 0.274 266 P C 0.903 178.065 177.300 -0.230 0.000 1.260 266 P CA 0.046 62.858 63.100 -0.479 0.000 0.793 266 P CB 0.081 31.349 31.700 -0.719 0.000 1.048 267 T N -0.963 113.507 114.554 -0.140 0.000 2.684 267 T HA 0.061 4.421 4.350 0.016 0.000 0.267 267 T C 1.039 175.696 174.700 -0.071 0.000 1.036 267 T CA 1.845 63.900 62.100 -0.074 0.000 1.148 267 T CB -1.146 67.707 68.868 -0.025 0.000 0.863 267 T HN 0.991 nan 8.240 nan 0.000 0.436 268 G N -0.270 108.471 108.800 -0.098 0.000 2.698 268 G HA2 0.293 4.263 3.960 0.016 0.000 0.225 268 G HA3 0.293 4.263 3.960 0.016 0.000 0.225 268 G C -0.167 174.700 174.900 -0.054 0.000 1.345 268 G CA -0.547 44.502 45.100 -0.084 0.000 0.871 268 G HN 0.850 nan 8.290 nan 0.000 0.540 269 G N -0.753 108.020 108.800 -0.044 0.000 2.725 269 G HA2 0.910 4.880 3.960 0.016 0.000 0.288 269 G HA3 0.910 4.880 3.960 0.016 0.000 0.288 269 G C -2.920 171.979 174.900 -0.002 0.000 1.399 269 G CA -0.271 44.817 45.100 -0.020 0.000 0.859 269 G HN 0.788 nan 8.290 nan 0.000 0.479 270 P HA 0.281 nan 4.420 nan 0.000 0.272 270 P C 0.658 177.983 177.300 0.041 0.000 1.230 270 P CA -0.134 62.979 63.100 0.021 0.000 0.788 270 P CB 1.212 32.925 31.700 0.022 0.000 0.949 271 V N -0.331 119.606 119.914 0.039 0.000 3.185 271 V HA 0.322 4.452 4.120 0.016 0.000 0.305 271 V C -0.023 176.132 176.094 0.100 0.000 1.090 271 V CA -0.489 61.850 62.300 0.065 0.000 1.107 271 V CB -0.256 31.591 31.823 0.039 0.000 1.061 271 V HN 0.385 nan 8.190 nan 0.000 0.480 272 F N 2.221 122.164 119.950 -0.012 0.000 2.421 272 F HA 0.669 5.205 4.527 0.016 0.000 0.337 272 F C -0.333 175.463 175.800 -0.007 0.000 1.105 272 F CA -0.837 57.156 58.000 -0.012 0.000 1.049 272 F CB 1.368 40.359 39.000 -0.014 0.000 1.139 272 F HN 0.796 nan 8.300 nan 0.000 0.479 273 D N 4.209 123.967 120.400 -1.070 0.000 2.505 273 D HA 0.377 5.026 4.640 0.016 0.000 0.250 273 D C 0.241 175.898 176.300 -1.073 0.000 1.164 273 D CA -0.258 53.278 54.000 -0.773 0.000 0.870 273 D CB 1.925 42.498 40.800 -0.377 0.000 1.160 273 D HN 0.690 nan 8.370 nan 0.000 0.549 274 A N 2.780 125.174 122.820 -0.709 0.000 2.172 274 A HA 0.446 4.776 4.320 0.016 0.000 0.216 274 A C 1.333 178.843 177.584 -0.123 0.000 1.154 274 A CA 1.106 52.969 52.037 -0.290 0.000 0.701 274 A CB -0.837 18.200 19.000 0.062 0.000 0.789 274 A HN 1.085 nan 8.150 nan 0.000 0.465 275 G N -1.502 107.222 108.800 -0.128 0.000 2.741 275 G HA2 -0.235 3.734 3.960 0.016 0.000 0.222 275 G HA3 -0.235 3.734 3.960 0.016 0.000 0.222 275 G C -0.191 174.764 174.900 0.091 0.000 1.364 275 G CA -0.035 45.053 45.100 -0.019 0.000 0.866 275 G HN 1.004 nan 8.290 nan 0.000 0.555 276 H N 0.757 119.829 119.070 0.004 0.000 2.722 276 H HA 0.443 5.010 4.556 0.017 0.000 0.328 276 H C -0.980 174.350 175.328 0.004 0.000 1.067 276 H CA 0.209 56.264 56.048 0.011 0.000 1.447 276 H CB 0.990 30.751 29.762 -0.003 0.000 1.469 276 H HN 0.441 nan 8.280 nan 0.000 0.544 277 D N 3.984 124.321 120.400 -0.106 0.000 2.375 277 D HA 0.189 4.838 4.640 0.016 0.000 0.259 277 D C 0.581 176.701 176.300 -0.299 0.000 1.235 277 D CA -0.199 53.677 54.000 -0.206 0.000 0.924 277 D CB 0.995 41.777 40.800 -0.030 0.000 1.143 277 D HN 0.733 nan 8.370 nan 0.000 0.529 278 A N 3.099 125.571 122.820 -0.581 0.000 1.933 278 A HA -0.026 4.304 4.320 0.016 0.000 0.218 278 A C 2.082 179.602 177.584 -0.106 0.000 1.175 278 A CA 1.760 53.639 52.037 -0.264 0.000 0.628 278 A CB -0.330 18.500 19.000 -0.284 0.000 0.814 278 A HN 0.577 nan 8.150 nan 0.000 0.444 279 A N -0.747 121.959 122.820 -0.190 0.000 2.019 279 A HA -0.102 4.228 4.320 0.016 0.000 0.219 279 A C 1.777 178.930 177.584 -0.719 0.000 1.164 279 A CA 1.525 53.362 52.037 -0.333 0.000 0.644 279 A CB -0.259 18.666 19.000 -0.125 0.000 0.805 279 A HN 0.427 nan 8.150 nan 0.000 0.449 280 E N -1.325 118.613 120.200 -0.437 0.000 2.489 280 E HA 0.107 4.466 4.350 0.016 0.000 0.193 280 E C -0.551 175.891 176.600 -0.263 0.000 1.057 280 E CA -0.139 56.066 56.400 -0.325 0.000 0.866 280 E CB -0.164 29.513 29.700 -0.039 0.000 0.916 280 E HN 0.534 nan 8.360 nan 0.000 0.500 281 F N -0.618 119.449 119.950 0.196 0.000 3.080 281 F HA -0.255 4.282 4.527 0.017 0.000 0.292 281 F C 0.167 176.080 175.800 0.188 0.000 0.891 281 F CA 0.523 58.661 58.000 0.230 0.000 1.086 281 F CB -2.385 36.709 39.000 0.155 0.000 1.095 281 F HN -0.025 nan 8.300 nan 0.000 0.633 282 A N 0.244 123.214 122.820 0.251 0.000 2.357 282 A HA 0.779 5.109 4.320 0.016 0.000 0.295 282 A C -1.450 176.282 177.584 0.247 0.000 1.121 282 A CA -1.129 51.028 52.037 0.200 0.000 0.742 282 A CB 1.579 20.656 19.000 0.129 0.000 1.181 282 A HN -0.060 nan 8.150 nan 0.000 0.454 283 P HA 0.091 nan 4.420 nan 0.000 0.236 283 P C 0.110 177.479 177.300 0.115 0.000 1.177 283 P CA 0.944 64.118 63.100 0.123 0.000 0.773 283 P CB 0.583 32.342 31.700 0.099 0.000 0.878 284 E N -2.223 118.053 120.200 0.127 0.000 2.423 284 E HA 0.250 4.610 4.350 0.016 0.000 0.280 284 E C -0.134 176.670 176.600 0.339 0.000 1.030 284 E CA -0.782 55.724 56.400 0.176 0.000 0.812 284 E CB -0.105 29.615 29.700 0.034 0.000 1.313 284 E HN -0.261 nan 8.360 nan 0.000 0.456 285 F N 1.813 121.939 119.950 0.294 0.000 2.046 285 F HA -0.024 4.512 4.527 0.015 0.000 0.297 285 F C 0.736 176.752 175.800 0.359 0.000 1.123 285 F CA 2.050 60.293 58.000 0.405 0.000 1.199 285 F CB 0.084 39.317 39.000 0.389 0.000 0.972 285 F HN 0.518 nan 8.300 nan 0.000 0.474 286 H N 1.369 120.410 119.070 -0.050 0.000 2.800 286 H HA 0.296 4.862 4.556 0.016 0.000 0.322 286 H C -2.223 172.941 175.328 -0.273 0.000 0.979 286 H CA -2.247 53.658 56.048 -0.238 0.000 1.277 286 H CB 1.793 31.398 29.762 -0.263 0.000 1.484 286 H HN 0.014 nan 8.280 nan 0.000 0.512 287 P HA 0.110 nan 4.420 nan 0.000 0.261 287 P C 1.309 178.154 177.300 -0.757 0.000 1.268 287 P CA 0.360 63.046 63.100 -0.691 0.000 0.833 287 P CB 0.275 31.306 31.700 -1.115 0.000 1.231 288 G N 1.442 110.074 108.800 -0.280 0.000 2.440 288 G HA2 -0.282 3.688 3.960 0.016 0.000 0.218 288 G HA3 -0.282 3.688 3.960 0.016 0.000 0.218 288 G C 1.570 176.454 174.900 -0.027 0.000 1.154 288 G CA 0.547 45.608 45.100 -0.065 0.000 0.767 288 G HN 0.334 nan 8.290 nan 0.000 0.552 289 E N 0.305 120.492 120.200 -0.022 0.000 2.077 289 E HA -0.078 4.282 4.350 0.016 0.000 0.193 289 E C 2.536 179.130 176.600 -0.010 0.000 0.989 289 E CA 0.610 57.005 56.400 -0.009 0.000 0.800 289 E CB -0.211 29.482 29.700 -0.011 0.000 0.746 289 E HN 0.481 nan 8.360 nan 0.000 0.452 290 L N 0.066 121.246 121.223 -0.072 0.000 2.093 290 L HA -0.174 4.176 4.340 0.016 0.000 0.208 290 L C 2.574 179.502 176.870 0.097 0.000 1.085 290 L CA 0.902 55.728 54.840 -0.022 0.000 0.755 290 L CB -0.689 41.331 42.059 -0.065 0.000 0.904 290 L HN 0.178 nan 8.230 nan 0.000 0.435 291 Y N 0.544 120.849 120.300 0.008 0.000 2.224 291 Y HA -0.183 4.376 4.550 0.016 0.000 0.289 291 Y C 2.724 178.639 175.900 0.025 0.000 1.146 291 Y CA 0.496 58.600 58.100 0.007 0.000 1.182 291 Y CB -0.673 37.777 38.460 -0.017 0.000 0.983 291 Y HN 0.198 nan 8.280 nan 0.000 0.524 292 E N 0.097 120.402 120.200 0.175 0.000 2.072 292 E HA -0.134 4.225 4.350 0.016 0.000 0.191 292 E C 2.430 179.087 176.600 0.095 0.000 0.985 292 E CA 0.837 57.304 56.400 0.112 0.000 0.801 292 E CB -0.520 29.225 29.700 0.076 0.000 0.750 292 E HN 0.475 nan 8.360 nan 0.000 0.452 293 I N 1.258 121.878 120.570 0.083 0.000 2.163 293 I HA -0.290 3.889 4.170 0.016 0.000 0.243 293 I C 2.474 178.641 176.117 0.083 0.000 1.085 293 I CA 1.247 62.586 61.300 0.066 0.000 1.347 293 I CB -0.349 37.680 38.000 0.048 0.000 1.044 293 I HN 0.009 nan 8.210 nan 0.000 0.408 294 A N 0.654 123.546 122.820 0.120 0.000 1.902 294 A HA -0.238 4.091 4.320 0.016 0.000 0.217 294 A C 2.305 180.022 177.584 0.222 0.000 1.181 294 A CA 1.730 53.856 52.037 0.148 0.000 0.623 294 A CB -0.472 18.636 19.000 0.181 0.000 0.818 294 A HN 0.306 nan 8.150 nan 0.000 0.443 295 K N -0.153 120.362 120.400 0.192 0.000 2.063 295 K HA -0.142 4.187 4.320 0.016 0.000 0.208 295 K C 2.001 178.717 176.600 0.193 0.000 1.048 295 K CA 1.777 58.179 56.287 0.192 0.000 0.928 295 K CB -0.151 32.408 32.500 0.099 0.000 0.713 295 K HN 0.421 nan 8.250 nan 0.000 0.442 296 K N 0.644 121.117 120.400 0.121 0.000 2.283 296 K HA -0.043 4.287 4.320 0.016 0.000 0.202 296 K C 1.930 178.567 176.600 0.062 0.000 1.048 296 K CA 0.689 57.026 56.287 0.083 0.000 0.948 296 K CB -0.019 32.514 32.500 0.054 0.000 0.742 296 K HN 0.110 nan 8.250 nan 0.000 0.458 297 L N -0.219 121.025 121.223 0.035 0.000 2.127 297 L HA -0.204 4.146 4.340 0.016 0.000 0.211 297 L C 1.803 178.592 176.870 -0.135 0.000 1.089 297 L CA 1.373 56.166 54.840 -0.079 0.000 0.757 297 L CB -0.384 41.569 42.059 -0.176 0.000 0.899 297 L HN 0.206 nan 8.230 nan 0.000 0.434 298 Y N -0.387 119.917 120.300 0.006 0.000 2.475 298 Y HA -0.019 4.540 4.550 0.016 0.000 0.289 298 Y C 1.036 176.938 175.900 0.003 0.000 1.121 298 Y CA 0.216 58.317 58.100 0.003 0.000 1.257 298 Y CB 0.139 38.598 38.460 -0.000 0.000 1.026 298 Y HN 0.126 nan 8.280 nan 0.000 0.555 299 E N 1.604 121.886 120.200 0.136 0.000 1.936 299 E HA 0.268 4.628 4.350 0.016 0.000 0.267 299 E C -0.625 176.004 176.600 0.049 0.000 1.076 299 E CA -0.039 56.411 56.400 0.084 0.000 0.870 299 E CB 0.311 30.052 29.700 0.069 0.000 1.093 299 E HN 0.183 nan 8.360 nan 0.000 0.411 300 K N 0.387 120.811 120.400 0.040 0.000 2.575 300 K HA 0.519 4.849 4.320 0.016 0.000 0.279 300 K C -0.299 176.312 176.600 0.018 0.000 0.969 300 K CA -0.486 55.812 56.287 0.019 0.000 0.868 300 K CB 1.775 34.277 32.500 0.002 0.000 1.457 300 K HN 0.271 nan 8.250 nan 0.000 0.426 301 A N 1.236 124.062 122.820 0.011 0.000 1.997 301 A HA 0.316 4.646 4.320 0.016 0.000 0.198 301 A C 0.013 177.600 177.584 0.005 0.000 1.449 301 A CA 0.890 52.933 52.037 0.010 0.000 0.908 301 A CB 0.036 19.041 19.000 0.009 0.000 0.984 301 A HN 0.710 nan 8.150 nan 0.000 0.487 302 K N 0.000 120.401 120.400 0.002 0.000 2.780 302 K HA 0.000 4.330 4.320 0.016 0.000 0.191 302 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 302 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543