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 1ub7_1_C DATA FIRST_RESID 2 DATA SEQUENCE SGILALGAYV PERVMTNADF EAYLDTSDEW IVTRTGIKER RVAAEDEYTS DATA SEQUENCE DLAFKAVEDL LRRHPGALEG VDAVIVATNT PDALFPDTAA LVQARFGLKA DATA SEQUENCE FAYDLLAGXP GWIYALAQAH ALVEAGLAQK VLAVGAEALS KIIDWNDRAT DATA SEQUENCE AVLFGDGGGA AVVGKVREGY GFRSFVLGAD GTGAKELYHA CVAPRLPDGT DATA SEQUENCE SMKNRLYMNG REVFKFAVRV MNTATLEAIE KAGLTPEDIR LFVPHQANLR DATA SEQUENCE IIDAARERLG LPWERVAVNV DRYGNTSTAS IPLALKEAVD AGRIREGDHV DATA SEQUENCE LLVSFGAGLT WAAAVLTWGG A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.767 174.600 0.278 0.000 1.055 2 S CA 0.000 58.395 58.200 0.326 0.000 1.107 2 S CB 0.000 63.460 63.200 0.434 0.000 0.593 3 G N 0.014 108.879 108.800 0.109 0.000 2.788 3 G HA2 0.669 4.631 3.960 0.003 0.000 0.293 3 G HA3 0.669 4.631 3.960 0.003 0.000 0.293 3 G C -1.562 173.243 174.900 -0.157 0.000 1.392 3 G CA -0.957 44.051 45.100 -0.152 0.000 0.810 3 G HN 0.885 nan 8.290 nan 0.000 0.508 4 I N 1.655 121.998 120.570 -0.378 0.000 2.312 4 I HA 0.193 4.365 4.170 0.003 0.000 0.291 4 I C 0.853 176.738 176.117 -0.387 0.000 1.031 4 I CA -0.259 60.852 61.300 -0.316 0.000 1.293 4 I CB 1.350 39.116 38.000 -0.391 0.000 1.403 4 I HN 0.306 nan 8.210 nan 0.000 0.484 5 L N 6.235 127.302 121.223 -0.259 0.000 2.375 5 L HA 0.352 4.694 4.340 0.003 0.000 0.215 5 L C 0.802 177.414 176.870 -0.430 0.000 1.108 5 L CA 0.221 54.890 54.840 -0.285 0.000 0.830 5 L CB -0.158 41.789 42.059 -0.187 0.000 0.959 5 L HN 0.697 nan 8.230 nan 0.000 0.457 6 A N 0.239 122.806 122.820 -0.422 0.000 2.594 6 A HA 0.672 4.995 4.320 0.003 0.000 0.296 6 A C -1.922 175.546 177.584 -0.194 0.000 1.061 6 A CA -0.374 51.226 52.037 -0.728 0.000 0.689 6 A CB 1.916 20.546 19.000 -0.616 0.000 1.280 6 A HN -0.056 nan 8.150 nan 0.000 0.406 7 L N 0.801 122.050 121.223 0.043 0.000 2.409 7 L HA 0.962 5.304 4.340 0.003 0.000 0.262 7 L C 0.031 177.049 176.870 0.248 0.000 0.992 7 L CA 0.487 55.469 54.840 0.238 0.000 0.817 7 L CB 2.280 44.564 42.059 0.374 0.000 1.350 7 L HN 1.463 nan 8.230 nan 0.000 0.411 8 G N 2.120 111.017 108.800 0.161 0.000 2.718 8 G HA2 0.901 4.863 3.960 0.003 0.000 0.295 8 G HA3 0.901 4.863 3.960 0.003 0.000 0.295 8 G C -2.084 172.853 174.900 0.063 0.000 1.421 8 G CA -0.035 45.135 45.100 0.117 0.000 0.902 8 G HN 1.038 nan 8.290 nan 0.000 0.501 9 A N -0.174 122.684 122.820 0.064 0.000 2.599 9 A HA 0.933 5.255 4.320 0.003 0.000 0.290 9 A C -1.980 175.675 177.584 0.118 0.000 1.101 9 A CA -0.711 51.347 52.037 0.036 0.000 0.674 9 A CB 1.759 20.746 19.000 -0.022 0.000 1.277 9 A HN 2.223 nan 8.150 nan 0.000 0.419 10 Y N -0.699 119.542 120.300 -0.097 0.000 2.573 10 Y HA 0.510 5.061 4.550 0.002 0.000 0.328 10 Y C -1.534 174.266 175.900 -0.167 0.000 1.170 10 Y CA -0.522 57.519 58.100 -0.098 0.000 1.078 10 Y CB 1.407 39.842 38.460 -0.042 0.000 1.341 10 Y HN 1.466 nan 8.280 nan 0.000 0.459 11 V N 2.255 121.544 119.914 -1.041 0.000 2.914 11 V HA 0.838 4.960 4.120 0.003 0.000 0.314 11 V C -2.982 172.352 176.094 -1.267 0.000 1.084 11 V CA -2.812 58.920 62.300 -0.948 0.000 0.963 11 V CB 1.761 33.128 31.823 -0.760 0.000 1.025 11 V HN 0.647 nan 8.190 nan 0.000 0.432 12 P HA 0.238 nan 4.420 nan 0.000 0.272 12 P C 0.675 177.834 177.300 -0.236 0.000 1.240 12 P CA -0.069 62.808 63.100 -0.372 0.000 0.791 12 P CB 0.851 32.474 31.700 -0.128 0.000 0.978 13 E N 1.163 121.312 120.200 -0.085 0.000 2.047 13 E HA -0.164 4.188 4.350 0.003 0.000 0.191 13 E C 0.796 177.374 176.600 -0.037 0.000 0.987 13 E CA 0.471 56.846 56.400 -0.041 0.000 0.799 13 E CB 0.038 29.745 29.700 0.011 0.000 0.752 13 E HN 0.227 nan 8.360 nan 0.000 0.449 14 R N 1.168 121.647 120.500 -0.035 0.000 2.458 14 R HA 0.049 4.391 4.340 0.003 0.000 0.303 14 R C -0.933 175.350 176.300 -0.028 0.000 1.013 14 R CA -0.270 55.808 56.100 -0.036 0.000 1.026 14 R CB 0.487 30.757 30.300 -0.049 0.000 0.948 14 R HN -0.070 nan 8.270 nan 0.000 0.417 15 V N 6.080 125.980 119.914 -0.023 0.000 2.716 15 V HA 0.356 4.478 4.120 0.003 0.000 0.304 15 V C 0.093 176.173 176.094 -0.023 0.000 1.053 15 V CA -0.631 61.667 62.300 -0.002 0.000 0.984 15 V CB 1.565 33.392 31.823 0.007 0.000 1.021 15 V HN 0.834 nan 8.190 nan 0.000 0.467 16 M N 4.112 123.717 119.600 0.008 0.000 2.124 16 M HA 0.437 4.919 4.480 0.003 0.000 0.280 16 M C -0.134 176.198 176.300 0.053 0.000 0.954 16 M CA -0.132 55.148 55.300 -0.033 0.000 0.958 16 M CB 1.675 34.248 32.600 -0.045 0.000 1.611 16 M HN 0.900 nan 8.290 nan 0.000 0.449 17 T N 0.446 115.016 114.554 0.026 0.000 2.874 17 T HA 0.397 4.749 4.350 0.003 0.000 0.281 17 T C 0.891 175.710 174.700 0.198 0.000 0.994 17 T CA -0.740 61.414 62.100 0.091 0.000 1.015 17 T CB 0.743 69.640 68.868 0.048 0.000 1.028 17 T HN 0.674 nan 8.240 nan 0.000 0.523 18 N N 0.768 119.606 118.700 0.231 0.000 2.205 18 N HA -0.109 4.633 4.740 0.003 0.000 0.186 18 N C 2.222 177.897 175.510 0.275 0.000 1.015 18 N CA 1.395 54.642 53.050 0.327 0.000 0.862 18 N CB -0.975 37.616 38.487 0.173 0.000 0.986 18 N HN 0.832 nan 8.380 nan 0.000 0.429 19 A N 1.713 124.623 122.820 0.150 0.000 1.892 19 A HA -0.191 4.131 4.320 0.003 0.000 0.218 19 A C 1.777 179.418 177.584 0.094 0.000 1.188 19 A CA 1.748 53.847 52.037 0.103 0.000 0.631 19 A CB -0.529 18.504 19.000 0.055 0.000 0.822 19 A HN 0.162 nan 8.150 nan 0.000 0.447 20 D N -1.287 119.132 120.400 0.033 0.000 2.265 20 D HA -0.124 4.518 4.640 0.003 0.000 0.208 20 D C 1.461 177.769 176.300 0.014 0.000 0.977 20 D CA 1.044 55.007 54.000 -0.062 0.000 0.871 20 D CB -0.263 40.399 40.800 -0.229 0.000 0.925 20 D HN 0.515 nan 8.370 nan 0.000 0.485 21 F N 1.325 121.389 119.950 0.190 0.000 2.219 21 F HA 0.023 4.552 4.527 0.003 0.000 0.294 21 F C 2.386 178.199 175.800 0.021 0.000 1.086 21 F CA 0.595 58.714 58.000 0.198 0.000 1.330 21 F CB -0.263 38.814 39.000 0.129 0.000 1.047 21 F HN -0.103 nan 8.300 nan 0.000 0.495 22 E N 0.184 120.521 120.200 0.229 0.000 2.153 22 E HA -0.181 4.171 4.350 0.003 0.000 0.194 22 E C 2.172 178.828 176.600 0.094 0.000 0.988 22 E CA 0.912 57.379 56.400 0.111 0.000 0.811 22 E CB -0.370 29.390 29.700 0.100 0.000 0.746 22 E HN 0.330 nan 8.360 nan 0.000 0.466 23 A N 0.805 123.714 122.820 0.148 0.000 2.272 23 A HA -0.160 4.162 4.320 0.003 0.000 0.213 23 A C 1.203 178.931 177.584 0.240 0.000 1.183 23 A CA 1.316 53.444 52.037 0.152 0.000 0.719 23 A CB -0.566 18.504 19.000 0.116 0.000 0.771 23 A HN 0.605 nan 8.150 nan 0.000 0.484 24 Y N -4.983 115.347 120.300 0.050 0.000 3.049 24 Y HA 0.616 5.168 4.550 0.004 0.000 0.300 24 Y C -0.629 175.327 175.900 0.094 0.000 0.984 24 Y CA -1.110 57.021 58.100 0.052 0.000 1.254 24 Y CB -0.368 38.106 38.460 0.023 0.000 1.406 24 Y HN -0.035 nan 8.280 nan 0.000 0.585 25 L N 0.932 121.915 121.223 -0.399 0.000 2.409 25 L HA 0.439 4.781 4.340 0.003 0.000 0.255 25 L C -1.171 175.623 176.870 -0.127 0.000 1.027 25 L CA -1.103 53.538 54.840 -0.331 0.000 0.834 25 L CB 2.300 44.090 42.059 -0.448 0.000 1.426 25 L HN -0.028 nan 8.230 nan 0.000 0.411 26 D N 0.916 121.265 120.400 -0.086 0.000 2.563 26 D HA 0.281 4.923 4.640 0.003 0.000 0.222 26 D C -0.685 175.576 176.300 -0.066 0.000 1.145 26 D CA 0.416 54.377 54.000 -0.064 0.000 1.001 26 D CB 0.415 41.176 40.800 -0.064 0.000 1.049 26 D HN 0.421 nan 8.370 nan 0.000 0.515 27 T N 0.245 114.783 114.554 -0.027 0.000 2.889 27 T HA 0.563 4.915 4.350 0.003 0.000 0.315 27 T C -1.262 173.485 174.700 0.078 0.000 1.291 27 T CA -0.699 61.419 62.100 0.030 0.000 1.028 27 T CB 1.104 70.030 68.868 0.096 0.000 1.235 27 T HN 0.149 nan 8.240 nan 0.000 0.491 28 S N 1.913 117.699 115.700 0.144 0.000 2.532 28 S HA 0.401 4.873 4.470 0.003 0.000 0.301 28 S C 0.761 175.465 174.600 0.174 0.000 1.083 28 S CA -0.455 57.829 58.200 0.140 0.000 1.025 28 S CB 1.694 64.957 63.200 0.105 0.000 1.056 28 S HN 0.839 nan 8.310 nan 0.000 0.494 29 D N 1.363 121.837 120.400 0.124 0.000 2.149 29 D HA -0.273 4.369 4.640 0.003 0.000 0.194 29 D C 1.603 177.954 176.300 0.085 0.000 1.001 29 D CA 2.134 56.193 54.000 0.098 0.000 0.849 29 D CB -0.051 40.795 40.800 0.077 0.000 0.939 29 D HN 0.830 nan 8.370 nan 0.000 0.449 30 E N -0.656 119.605 120.200 0.103 0.000 2.110 30 E HA -0.193 4.159 4.350 0.003 0.000 0.193 30 E C 2.040 178.728 176.600 0.148 0.000 0.988 30 E CA 0.869 57.328 56.400 0.099 0.000 0.804 30 E CB -0.459 29.301 29.700 0.099 0.000 0.745 30 E HN 0.639 nan 8.360 nan 0.000 0.458 31 W N 1.257 122.546 121.300 -0.018 0.000 2.354 31 W HA -0.216 4.446 4.660 0.004 0.000 0.315 31 W C 1.779 178.276 176.519 -0.036 0.000 1.206 31 W CA 1.277 58.606 57.345 -0.027 0.000 1.290 31 W CB -0.191 29.250 29.460 -0.032 0.000 1.152 31 W HN 0.082 nan 8.180 nan 0.000 0.489 32 I N 0.726 121.241 120.570 -0.092 0.000 2.179 32 I HA -0.330 3.842 4.170 0.003 0.000 0.242 32 I C 2.298 178.286 176.117 -0.216 0.000 1.088 32 I CA 1.432 62.587 61.300 -0.240 0.000 1.357 32 I CB -1.205 36.733 38.000 -0.104 0.000 1.051 32 I HN -0.202 nan 8.210 nan 0.000 0.409 33 V N 1.098 120.945 119.914 -0.111 0.000 2.427 33 V HA -0.251 3.872 4.120 0.003 0.000 0.248 33 V C 2.740 178.762 176.094 -0.118 0.000 1.051 33 V CA 2.438 64.680 62.300 -0.096 0.000 1.048 33 V CB -1.354 30.439 31.823 -0.049 0.000 0.666 33 V HN 0.642 nan 8.190 nan 0.000 0.456 34 T N -1.173 113.307 114.554 -0.123 0.000 2.737 34 T HA -0.182 4.170 4.350 0.003 0.000 0.265 34 T C 2.018 176.593 174.700 -0.208 0.000 1.038 34 T CA 0.958 62.986 62.100 -0.120 0.000 1.144 34 T CB -0.291 68.545 68.868 -0.053 0.000 0.866 34 T HN 0.305 nan 8.240 nan 0.000 0.434 35 R N 1.152 121.408 120.500 -0.406 0.000 2.119 35 R HA 0.063 4.405 4.340 0.003 0.000 0.222 35 R C 2.725 178.859 176.300 -0.277 0.000 1.088 35 R CA 1.810 57.628 56.100 -0.471 0.000 0.984 35 R CB -0.655 29.077 30.300 -0.946 0.000 0.884 35 R HN 0.758 nan 8.270 nan 0.000 0.447 36 T N -5.462 108.942 114.554 -0.251 0.000 2.964 36 T HA 0.231 4.583 4.350 0.003 0.000 0.250 36 T C 1.315 175.939 174.700 -0.125 0.000 0.982 36 T CA 0.786 62.783 62.100 -0.172 0.000 0.959 36 T CB 0.965 69.709 68.868 -0.206 0.000 1.141 36 T HN 0.299 nan 8.240 nan 0.000 0.494 37 G N 1.737 110.461 108.800 -0.127 0.000 2.175 37 G HA2 -0.156 3.806 3.960 0.003 0.000 0.244 37 G HA3 -0.156 3.806 3.960 0.003 0.000 0.244 37 G C -0.004 174.833 174.900 -0.104 0.000 0.982 37 G CA 0.006 45.043 45.100 -0.104 0.000 0.641 37 G HN 0.689 nan 8.290 nan 0.000 0.527 38 I N 0.574 121.080 120.570 -0.107 0.000 2.441 38 I HA 0.308 4.480 4.170 0.003 0.000 0.287 38 I C 1.310 177.398 176.117 -0.047 0.000 1.049 38 I CA -0.032 61.220 61.300 -0.080 0.000 1.381 38 I CB 1.302 39.254 38.000 -0.081 0.000 1.409 38 I HN 0.050 nan 8.210 nan 0.000 0.523 39 K N 4.021 124.403 120.400 -0.030 0.000 2.387 39 K HA 0.285 4.607 4.320 0.003 0.000 0.197 39 K C 0.089 176.713 176.600 0.041 0.000 1.127 39 K CA 0.237 56.523 56.287 -0.002 0.000 0.950 39 K CB 0.698 33.180 32.500 -0.029 0.000 1.017 39 K HN 0.586 nan 8.250 nan 0.000 0.519 40 E N 0.465 120.687 120.200 0.036 0.000 2.456 40 E HA 0.374 4.726 4.350 0.003 0.000 0.276 40 E C -1.132 175.534 176.600 0.111 0.000 0.981 40 E CA -1.017 55.431 56.400 0.080 0.000 0.814 40 E CB 2.361 32.089 29.700 0.047 0.000 1.382 40 E HN 0.012 nan 8.360 nan 0.000 0.459 41 R N 0.217 120.810 120.500 0.155 0.000 2.687 41 R HA 0.472 4.814 4.340 0.003 0.000 0.265 41 R C -1.302 175.094 176.300 0.159 0.000 1.048 41 R CA -1.050 55.163 56.100 0.188 0.000 0.884 41 R CB 1.105 31.538 30.300 0.223 0.000 1.258 41 R HN 0.306 nan 8.270 nan 0.000 0.469 42 R N 0.784 121.360 120.500 0.126 0.000 2.598 42 R HA 0.677 5.019 4.340 0.003 0.000 0.279 42 R C -0.599 175.741 176.300 0.068 0.000 0.984 42 R CA -1.143 54.986 56.100 0.049 0.000 0.999 42 R CB 1.800 32.065 30.300 -0.058 0.000 1.114 42 R HN 0.457 nan 8.270 nan 0.000 0.493 43 V N 1.181 121.121 119.914 0.042 0.000 2.638 43 V HA 0.464 4.586 4.120 0.003 0.000 0.306 43 V C 0.162 176.265 176.094 0.014 0.000 1.052 43 V CA -1.239 61.107 62.300 0.078 0.000 0.885 43 V CB 1.801 33.683 31.823 0.099 0.000 0.999 43 V HN 0.929 nan 8.190 nan 0.000 0.424 44 A N 3.544 126.369 122.820 0.008 0.000 2.466 44 A HA 0.725 5.047 4.320 0.003 0.000 0.238 44 A C 0.826 178.375 177.584 -0.057 0.000 1.074 44 A CA 0.542 52.559 52.037 -0.033 0.000 0.774 44 A CB 0.299 19.256 19.000 -0.073 0.000 1.015 44 A HN 1.506 nan 8.150 nan 0.000 0.498 45 A N 0.121 122.906 122.820 -0.058 0.000 2.387 45 A HA 0.261 4.583 4.320 0.003 0.000 0.251 45 A C 1.431 178.944 177.584 -0.118 0.000 1.113 45 A CA 0.472 52.471 52.037 -0.063 0.000 0.794 45 A CB -0.001 18.982 19.000 -0.029 0.000 1.069 45 A HN 0.991 nan 8.150 nan 0.000 0.506 46 E N 0.195 120.347 120.200 -0.080 0.000 2.097 46 E HA -0.210 4.142 4.350 0.003 0.000 0.196 46 E C 0.215 176.755 176.600 -0.099 0.000 1.000 46 E CA 1.748 58.105 56.400 -0.072 0.000 0.804 46 E CB -0.080 29.608 29.700 -0.020 0.000 0.740 46 E HN 0.769 nan 8.360 nan 0.000 0.454 47 D N -0.057 120.314 120.400 -0.047 0.000 2.894 47 D HA 0.049 4.691 4.640 0.003 0.000 0.273 47 D C -0.420 175.881 176.300 0.003 0.000 1.328 47 D CA -0.178 53.860 54.000 0.064 0.000 0.845 47 D CB -0.228 40.645 40.800 0.121 0.000 1.072 47 D HN 0.058 nan 8.370 nan 0.000 0.484 48 E N 0.705 120.754 120.200 -0.251 0.000 2.186 48 E HA 0.282 4.634 4.350 0.003 0.000 0.255 48 E C -1.272 175.083 176.600 -0.409 0.000 0.881 48 E CA -0.556 55.743 56.400 -0.168 0.000 0.752 48 E CB 0.858 30.513 29.700 -0.076 0.000 1.176 48 E HN 0.044 nan 8.360 nan 0.000 0.421 49 Y N 1.106 121.389 120.300 -0.029 0.000 2.732 49 Y HA 0.228 4.780 4.550 0.003 0.000 0.327 49 Y C 1.929 177.777 175.900 -0.087 0.000 1.162 49 Y CA -0.659 57.412 58.100 -0.048 0.000 1.238 49 Y CB 0.561 38.987 38.460 -0.058 0.000 1.443 49 Y HN 0.383 nan 8.280 nan 0.000 0.584 50 T N -0.508 114.100 114.554 0.090 0.000 2.699 50 T HA -0.231 4.121 4.350 0.003 0.000 0.268 50 T C 1.992 176.616 174.700 -0.125 0.000 1.036 50 T CA 2.233 64.324 62.100 -0.016 0.000 1.147 50 T CB -0.619 68.242 68.868 -0.011 0.000 0.862 50 T HN 0.734 nan 8.240 nan 0.000 0.446 51 S N 2.005 117.584 115.700 -0.202 0.000 2.370 51 S HA -0.199 4.274 4.470 0.003 0.000 0.226 51 S C 1.713 175.744 174.600 -0.948 0.000 1.033 51 S CA 1.322 59.201 58.200 -0.536 0.000 1.011 51 S CB -0.563 62.340 63.200 -0.495 0.000 0.852 51 S HN 0.439 nan 8.310 nan 0.000 0.457 52 D N 1.982 122.069 120.400 -0.522 0.000 2.097 52 D HA -0.017 4.625 4.640 0.003 0.000 0.195 52 D C 2.080 178.281 176.300 -0.166 0.000 0.989 52 D CA 1.234 55.040 54.000 -0.324 0.000 0.827 52 D CB -0.334 40.428 40.800 -0.063 0.000 0.966 52 D HN 0.397 nan 8.370 nan 0.000 0.456 53 L N 0.913 122.091 121.223 -0.076 0.000 2.083 53 L HA -0.164 4.178 4.340 0.003 0.000 0.209 53 L C 2.665 179.552 176.870 0.028 0.000 1.083 53 L CA 1.060 55.938 54.840 0.063 0.000 0.752 53 L CB -0.465 41.644 42.059 0.084 0.000 0.899 53 L HN -0.031 nan 8.230 nan 0.000 0.433 54 A N 0.058 122.847 122.820 -0.052 0.000 1.898 54 A HA -0.178 4.144 4.320 0.003 0.000 0.216 54 A C 2.020 179.717 177.584 0.188 0.000 1.181 54 A CA 1.303 53.352 52.037 0.019 0.000 0.620 54 A CB -0.621 18.365 19.000 -0.023 0.000 0.819 54 A HN 0.258 nan 8.150 nan 0.000 0.442 55 F N 0.576 120.592 119.950 0.109 0.000 2.069 55 F HA -0.122 4.407 4.527 0.003 0.000 0.298 55 F C 2.317 178.191 175.800 0.124 0.000 1.113 55 F CA 1.242 59.384 58.000 0.237 0.000 1.214 55 F CB -0.852 38.237 39.000 0.150 0.000 0.978 55 F HN 0.092 nan 8.300 nan 0.000 0.474 56 K N 0.411 120.877 120.400 0.110 0.000 2.063 56 K HA -0.120 4.202 4.320 0.003 0.000 0.208 56 K C 2.286 178.845 176.600 -0.069 0.000 1.048 56 K CA 1.326 57.488 56.287 -0.207 0.000 0.928 56 K CB -1.030 30.871 32.500 -0.998 0.000 0.713 56 K HN 0.247 nan 8.250 nan 0.000 0.442 57 A N 0.812 123.647 122.820 0.025 0.000 1.902 57 A HA -0.114 4.208 4.320 0.003 0.000 0.217 57 A C 2.488 180.087 177.584 0.025 0.000 1.181 57 A CA 1.611 53.685 52.037 0.062 0.000 0.623 57 A CB -0.559 18.473 19.000 0.053 0.000 0.818 57 A HN 0.078 nan 8.150 nan 0.000 0.443 58 V N -0.074 119.832 119.914 -0.013 0.000 2.427 58 V HA -0.229 3.893 4.120 0.003 0.000 0.248 58 V C 2.342 178.381 176.094 -0.093 0.000 1.051 58 V CA 2.123 64.314 62.300 -0.183 0.000 1.048 58 V CB -0.788 30.652 31.823 -0.638 0.000 0.666 58 V HN 0.625 nan 8.190 nan 0.000 0.456 59 E N -0.015 120.229 120.200 0.075 0.000 2.110 59 E HA -0.276 4.076 4.350 0.003 0.000 0.193 59 E C 1.959 178.601 176.600 0.070 0.000 0.988 59 E CA 1.587 58.066 56.400 0.133 0.000 0.804 59 E CB -0.148 29.633 29.700 0.134 0.000 0.745 59 E HN 0.663 nan 8.360 nan 0.000 0.458 60 D N 0.590 121.023 120.400 0.056 0.000 2.117 60 D HA -0.146 4.496 4.640 0.003 0.000 0.198 60 D C 1.968 178.313 176.300 0.074 0.000 0.982 60 D CA 0.599 54.638 54.000 0.066 0.000 0.828 60 D CB -0.025 40.826 40.800 0.085 0.000 0.967 60 D HN 0.090 nan 8.370 nan 0.000 0.464 61 L N -0.109 121.161 121.223 0.077 0.000 2.079 61 L HA -0.130 4.212 4.340 0.003 0.000 0.210 61 L C 2.197 179.143 176.870 0.127 0.000 1.081 61 L CA 1.044 55.959 54.840 0.127 0.000 0.752 61 L CB -0.149 41.949 42.059 0.065 0.000 0.896 61 L HN 0.175 nan 8.230 nan 0.000 0.433 62 L N -0.740 120.522 121.223 0.064 0.000 2.093 62 L HA -0.174 4.168 4.340 0.003 0.000 0.208 62 L C 2.805 179.710 176.870 0.059 0.000 1.085 62 L CA 1.061 55.941 54.840 0.068 0.000 0.755 62 L CB -0.430 41.673 42.059 0.073 0.000 0.904 62 L HN 0.241 nan 8.230 nan 0.000 0.435 63 R N -0.101 120.425 120.500 0.044 0.000 2.092 63 R HA -0.112 4.230 4.340 0.003 0.000 0.231 63 R C 2.383 178.665 176.300 -0.030 0.000 1.119 63 R CA 1.165 57.275 56.100 0.016 0.000 0.970 63 R CB -0.169 30.142 30.300 0.019 0.000 0.864 63 R HN 0.360 nan 8.270 nan 0.000 0.440 64 R N -0.633 119.831 120.500 -0.060 0.000 2.115 64 R HA 0.011 4.353 4.340 0.003 0.000 0.226 64 R C 0.301 176.304 176.300 -0.494 0.000 1.100 64 R CA 0.837 56.784 56.100 -0.255 0.000 0.980 64 R CB 0.127 30.275 30.300 -0.253 0.000 0.875 64 R HN 0.303 nan 8.270 nan 0.000 0.445 65 H N -0.153 118.932 119.070 0.024 0.000 2.607 65 H HA 0.297 4.858 4.556 0.008 0.000 0.248 65 H C -2.554 172.779 175.328 0.009 0.000 1.355 65 H CA -2.394 53.663 56.048 0.014 0.000 1.524 65 H CB 1.284 31.052 29.762 0.010 0.000 1.563 65 H HN -0.086 nan 8.280 nan 0.000 0.509 66 P HA 0.057 nan 4.420 nan 0.000 0.268 66 P C 1.055 178.390 177.300 0.058 0.000 1.205 66 P CA 0.842 63.976 63.100 0.057 0.000 0.771 66 P CB 0.743 32.463 31.700 0.032 0.000 0.858 67 G N 2.143 110.970 108.800 0.046 0.000 2.179 67 G HA2 -0.269 3.693 3.960 0.003 0.000 0.257 67 G HA3 -0.269 3.693 3.960 0.003 0.000 0.257 67 G C 0.975 175.890 174.900 0.025 0.000 1.010 67 G CA 0.312 45.431 45.100 0.032 0.000 0.736 67 G HN 0.660 nan 8.290 nan 0.000 0.513 68 A N -0.699 122.140 122.820 0.031 0.000 2.021 68 A HA 0.471 4.793 4.320 0.003 0.000 0.216 68 A C 2.231 179.800 177.584 -0.025 0.000 1.163 68 A CA 1.359 53.396 52.037 -0.000 0.000 0.676 68 A CB -0.115 18.888 19.000 0.005 0.000 0.818 68 A HN 0.708 nan 8.150 nan 0.000 0.453 69 L N 0.133 121.344 121.223 -0.020 0.000 2.552 69 L HA 0.024 4.366 4.340 0.003 0.000 0.227 69 L C 0.089 176.949 176.870 -0.015 0.000 1.146 69 L CA 0.143 54.964 54.840 -0.033 0.000 0.858 69 L CB -0.370 41.671 42.059 -0.030 0.000 0.969 69 L HN 0.400 nan 8.230 nan 0.000 0.451 70 E N 0.537 120.733 120.200 -0.005 0.000 2.257 70 E HA 0.268 4.620 4.350 0.003 0.000 0.278 70 E C 0.919 177.513 176.600 -0.009 0.000 1.049 70 E CA 0.536 56.935 56.400 -0.001 0.000 0.876 70 E CB 0.744 30.447 29.700 0.005 0.000 1.035 70 E HN 0.292 nan 8.360 nan 0.000 0.419 71 G N 2.174 110.970 108.800 -0.008 0.000 2.201 71 G HA2 -0.252 3.710 3.960 0.003 0.000 0.212 71 G HA3 -0.252 3.710 3.960 0.003 0.000 0.212 71 G C 0.265 175.154 174.900 -0.019 0.000 0.994 71 G CA -0.297 44.797 45.100 -0.010 0.000 0.644 71 G HN 0.440 nan 8.290 nan 0.000 0.508 72 V N 2.138 122.034 119.914 -0.031 0.000 2.470 72 V HA 0.311 4.433 4.120 0.003 0.000 0.276 72 V C 0.663 176.720 176.094 -0.062 0.000 1.040 72 V CA 0.653 62.919 62.300 -0.057 0.000 1.008 72 V CB 1.397 33.178 31.823 -0.070 0.000 0.990 72 V HN 0.280 nan 8.190 nan 0.000 0.477 73 D N 3.351 123.698 120.400 -0.088 0.000 2.398 73 D HA 0.419 5.061 4.640 0.003 0.000 0.210 73 D C 0.464 176.553 176.300 -0.352 0.000 1.094 73 D CA 0.609 54.561 54.000 -0.081 0.000 0.839 73 D CB 1.280 42.110 40.800 0.050 0.000 0.963 73 D HN 0.651 nan 8.370 nan 0.000 0.506 74 A N 0.019 122.558 122.820 -0.469 0.000 2.604 74 A HA 0.592 4.914 4.320 0.003 0.000 0.295 74 A C -1.459 175.860 177.584 -0.442 0.000 1.067 74 A CA -0.560 50.989 52.037 -0.813 0.000 0.683 74 A CB 1.615 19.748 19.000 -1.444 0.000 1.281 74 A HN -0.113 nan 8.150 nan 0.000 0.407 75 V N 1.847 121.525 119.914 -0.394 0.000 2.531 75 V HA 0.529 4.651 4.120 0.003 0.000 0.301 75 V C -0.707 175.190 176.094 -0.328 0.000 1.034 75 V CA -0.152 61.999 62.300 -0.249 0.000 0.865 75 V CB 1.425 33.174 31.823 -0.122 0.000 0.995 75 V HN 0.698 nan 8.190 nan 0.000 0.424 76 I N 4.702 125.078 120.570 -0.324 0.000 2.418 76 I HA 0.485 4.657 4.170 0.003 0.000 0.287 76 I C -0.714 175.287 176.117 -0.193 0.000 1.008 76 I CA -0.821 60.204 61.300 -0.458 0.000 1.104 76 I CB 2.191 39.893 38.000 -0.498 0.000 1.264 76 I HN 0.277 nan 8.210 nan 0.000 0.438 77 V N 5.993 125.824 119.914 -0.139 0.000 2.334 77 V HA 0.472 4.594 4.120 0.003 0.000 0.281 77 V C 0.424 176.529 176.094 0.018 0.000 1.016 77 V CA -0.557 61.735 62.300 -0.014 0.000 0.832 77 V CB 1.492 33.319 31.823 0.007 0.000 0.999 77 V HN 0.813 nan 8.190 nan 0.000 0.439 78 A N 4.176 127.043 122.820 0.079 0.000 2.310 78 A HA 0.714 5.036 4.320 0.003 0.000 0.300 78 A C 0.188 177.809 177.584 0.061 0.000 1.269 78 A CA 0.038 52.129 52.037 0.090 0.000 0.909 78 A CB 0.595 19.701 19.000 0.177 0.000 1.144 78 A HN 0.787 nan 8.150 nan 0.000 0.540 79 T N 0.951 115.519 114.554 0.024 0.000 2.762 79 T HA 0.465 4.817 4.350 0.003 0.000 0.301 79 T C -0.316 174.368 174.700 -0.026 0.000 1.299 79 T CA -0.631 61.467 62.100 -0.004 0.000 1.005 79 T CB 1.065 69.930 68.868 -0.006 0.000 1.377 79 T HN 0.516 nan 8.240 nan 0.000 0.504 80 N N 0.609 119.278 118.700 -0.052 0.000 2.116 80 N HA 0.133 4.875 4.740 0.003 0.000 0.230 80 N C -0.225 175.228 175.510 -0.094 0.000 1.326 80 N CA 0.152 53.160 53.050 -0.071 0.000 0.867 80 N CB 1.348 39.779 38.487 -0.094 0.000 1.174 80 N HN 0.752 nan 8.380 nan 0.000 0.506 81 T N -0.811 113.695 114.554 -0.079 0.000 3.732 81 T HA 0.283 4.635 4.350 0.003 0.000 0.234 81 T C -3.001 171.672 174.700 -0.046 0.000 1.146 81 T CA -1.378 60.670 62.100 -0.085 0.000 1.454 81 T CB 1.461 70.270 68.868 -0.097 0.000 0.910 81 T HN -0.145 nan 8.240 nan 0.000 0.640 82 P HA 0.292 nan 4.420 nan 0.000 0.272 82 P C 0.100 177.374 177.300 -0.043 0.000 1.223 82 P CA -0.059 63.024 63.100 -0.028 0.000 0.784 82 P CB 1.074 32.767 31.700 -0.012 0.000 0.923 83 D N 0.621 120.990 120.400 -0.051 0.000 2.106 83 D HA -0.063 4.579 4.640 0.003 0.000 0.191 83 D C 0.880 177.105 176.300 -0.125 0.000 0.997 83 D CA 1.866 55.806 54.000 -0.100 0.000 0.834 83 D CB -0.240 40.496 40.800 -0.106 0.000 0.956 83 D HN 0.557 nan 8.370 nan 0.000 0.448 84 A N -1.241 121.516 122.820 -0.105 0.000 2.479 84 A HA 0.533 4.856 4.320 0.003 0.000 0.296 84 A C 0.557 178.055 177.584 -0.143 0.000 1.121 84 A CA -0.631 51.312 52.037 -0.157 0.000 0.743 84 A CB 0.819 19.714 19.000 -0.174 0.000 1.323 84 A HN 0.059 nan 8.150 nan 0.000 0.415 85 L N -0.343 120.726 121.223 -0.257 0.000 2.201 85 L HA 0.085 4.427 4.340 0.003 0.000 0.212 85 L C -0.173 176.702 176.870 0.007 0.000 1.105 85 L CA 1.370 56.114 54.840 -0.160 0.000 0.775 85 L CB -0.512 41.399 42.059 -0.247 0.000 0.913 85 L HN 0.735 nan 8.230 nan 0.000 0.440 86 F N -2.650 117.305 119.950 0.008 0.000 2.680 86 F HA 0.525 5.054 4.527 0.003 0.000 0.315 86 F C -2.843 172.963 175.800 0.011 0.000 1.099 86 F CA -2.535 55.475 58.000 0.016 0.000 1.033 86 F CB -0.600 38.410 39.000 0.018 0.000 1.285 86 F HN -0.284 nan 8.300 nan 0.000 0.457 87 P HA 0.139 nan 4.420 nan 0.000 0.271 87 P C -0.863 176.524 177.300 0.145 0.000 1.233 87 P CA -0.126 63.094 63.100 0.200 0.000 0.789 87 P CB 0.934 32.716 31.700 0.137 0.000 0.951 88 D N 0.131 120.619 120.400 0.147 0.000 2.313 88 D HA 0.020 4.662 4.640 0.003 0.000 0.247 88 D C 0.602 176.958 176.300 0.094 0.000 1.094 88 D CA -0.329 53.743 54.000 0.120 0.000 0.925 88 D CB 0.691 41.577 40.800 0.144 0.000 1.188 88 D HN 0.260 nan 8.370 nan 0.000 0.430 89 T N 1.426 116.020 114.554 0.066 0.000 2.720 89 T HA -0.161 4.191 4.350 0.003 0.000 0.268 89 T C 1.975 176.725 174.700 0.084 0.000 1.037 89 T CA 1.815 63.945 62.100 0.049 0.000 1.144 89 T CB -0.368 68.508 68.868 0.012 0.000 0.864 89 T HN 0.667 nan 8.240 nan 0.000 0.444 90 A N 1.576 124.439 122.820 0.073 0.000 1.940 90 A HA 0.079 4.401 4.320 0.003 0.000 0.219 90 A C 2.676 180.321 177.584 0.100 0.000 1.176 90 A CA 1.928 54.002 52.037 0.062 0.000 0.631 90 A CB -1.136 17.864 19.000 -0.001 0.000 0.814 90 A HN 0.543 nan 8.150 nan 0.000 0.446 91 A N -0.233 122.655 122.820 0.114 0.000 1.902 91 A HA -0.025 4.297 4.320 0.003 0.000 0.217 91 A C 2.151 179.822 177.584 0.144 0.000 1.181 91 A CA 1.438 53.547 52.037 0.120 0.000 0.623 91 A CB -0.590 18.481 19.000 0.118 0.000 0.818 91 A HN 0.488 nan 8.150 nan 0.000 0.443 92 L N -0.562 120.767 121.223 0.176 0.000 2.042 92 L HA -0.181 4.161 4.340 0.003 0.000 0.210 92 L C 2.523 179.620 176.870 0.379 0.000 1.076 92 L CA 1.210 56.206 54.840 0.259 0.000 0.749 92 L CB -0.728 41.497 42.059 0.277 0.000 0.893 92 L HN 0.246 nan 8.230 nan 0.000 0.432 93 V N -0.318 119.851 119.914 0.425 0.000 2.295 93 V HA -0.289 3.833 4.120 0.003 0.000 0.246 93 V C 2.566 178.860 176.094 0.334 0.000 1.049 93 V CA 1.848 64.460 62.300 0.520 0.000 1.024 93 V CB -0.648 31.394 31.823 0.365 0.000 0.648 93 V HN 0.555 nan 8.190 nan 0.000 0.447 94 Q N 0.609 120.527 119.800 0.197 0.000 2.077 94 Q HA -0.269 4.073 4.340 0.003 0.000 0.206 94 Q C 2.181 178.247 176.000 0.110 0.000 0.989 94 Q CA 2.701 58.581 55.803 0.129 0.000 0.853 94 Q CB -0.340 28.448 28.738 0.084 0.000 0.907 94 Q HN 0.594 nan 8.270 nan 0.000 0.418 95 A N 1.079 123.949 122.820 0.082 0.000 1.841 95 A HA -0.185 4.137 4.320 0.003 0.000 0.214 95 A C 2.210 179.735 177.584 -0.099 0.000 1.195 95 A CA 1.762 53.805 52.037 0.011 0.000 0.611 95 A CB -0.733 18.278 19.000 0.020 0.000 0.835 95 A HN 0.430 nan 8.150 nan 0.000 0.443 96 R N -0.796 119.578 120.500 -0.209 0.000 2.153 96 R HA -0.187 4.155 4.340 0.003 0.000 0.252 96 R C 0.796 176.628 176.300 -0.779 0.000 1.158 96 R CA 2.179 57.894 56.100 -0.642 0.000 0.975 96 R CB -0.773 28.774 30.300 -1.255 0.000 0.871 96 R HN 0.493 nan 8.270 nan 0.000 0.450 97 F N -0.535 119.313 119.950 -0.170 0.000 2.641 97 F HA 0.375 4.902 4.527 -0.001 0.000 0.302 97 F C 1.198 176.957 175.800 -0.069 0.000 1.098 97 F CA 0.151 58.084 58.000 -0.111 0.000 1.318 97 F CB 0.450 39.403 39.000 -0.079 0.000 1.035 97 F HN 0.220 nan 8.300 nan 0.000 0.551 98 G N 2.125 110.926 108.800 0.002 0.000 2.386 98 G HA2 -0.293 3.669 3.960 0.003 0.000 0.295 98 G HA3 -0.293 3.669 3.960 0.003 0.000 0.295 98 G C -0.215 174.712 174.900 0.045 0.000 0.979 98 G CA -0.048 45.058 45.100 0.009 0.000 1.193 98 G HN 0.345 nan 8.290 nan 0.000 0.508 99 L N -0.572 120.689 121.223 0.063 0.000 2.334 99 L HA 0.540 4.882 4.340 0.003 0.000 0.275 99 L C 0.823 177.717 176.870 0.040 0.000 1.036 99 L CA -0.959 53.912 54.840 0.051 0.000 0.807 99 L CB 1.758 43.847 42.059 0.050 0.000 1.231 99 L HN 0.174 nan 8.230 nan 0.000 0.438 100 K N 2.614 123.034 120.400 0.034 0.000 2.300 100 K HA 0.702 5.024 4.320 0.003 0.000 0.264 100 K C -1.192 175.437 176.600 0.048 0.000 1.083 100 K CA -0.107 56.206 56.287 0.044 0.000 0.958 100 K CB 0.716 33.240 32.500 0.041 0.000 1.318 100 K HN 0.752 nan 8.250 nan 0.000 0.448 101 A N 3.234 126.090 122.820 0.059 0.000 2.586 101 A HA 0.493 4.815 4.320 0.003 0.000 0.291 101 A C -1.228 176.424 177.584 0.114 0.000 1.062 101 A CA -0.974 51.089 52.037 0.042 0.000 0.666 101 A CB 0.335 19.277 19.000 -0.097 0.000 1.281 101 A HN 0.577 nan 8.150 nan 0.000 0.421 102 F N -0.408 119.571 119.950 0.048 0.000 2.378 102 F HA 0.861 5.391 4.527 0.005 0.000 0.319 102 F C 0.397 176.246 175.800 0.080 0.000 1.155 102 F CA -0.742 57.301 58.000 0.071 0.000 1.157 102 F CB 0.736 39.788 39.000 0.086 0.000 1.252 102 F HN 1.120 nan 8.300 nan 0.000 0.550 103 A N 1.728 124.702 122.820 0.257 0.000 2.547 103 A HA 0.755 5.077 4.320 0.003 0.000 0.297 103 A C -1.904 175.844 177.584 0.273 0.000 1.056 103 A CA -0.677 51.433 52.037 0.122 0.000 0.688 103 A CB 1.051 20.096 19.000 0.075 0.000 1.282 103 A HN 1.382 nan 8.150 nan 0.000 0.400 104 Y N -0.704 119.645 120.300 0.083 0.000 2.641 104 Y HA 0.732 5.285 4.550 0.005 0.000 0.333 104 Y C -1.609 174.328 175.900 0.061 0.000 1.174 104 Y CA -1.385 56.765 58.100 0.082 0.000 1.057 104 Y CB 0.691 39.209 38.460 0.098 0.000 1.322 104 Y HN 0.465 nan 8.280 nan 0.000 0.457 105 D N 2.084 122.654 120.400 0.283 0.000 2.193 105 D HA 0.478 5.120 4.640 0.003 0.000 0.249 105 D C -1.242 175.229 176.300 0.285 0.000 1.034 105 D CA -0.202 53.895 54.000 0.162 0.000 0.902 105 D CB 2.203 43.073 40.800 0.116 0.000 1.182 105 D HN 0.799 nan 8.370 nan 0.000 0.436 106 L N 2.253 123.577 121.223 0.169 0.000 2.333 106 L HA 0.440 4.782 4.340 0.003 0.000 0.280 106 L C -1.631 175.276 176.870 0.062 0.000 1.004 106 L CA -0.812 54.137 54.840 0.181 0.000 0.820 106 L CB 0.885 43.052 42.059 0.181 0.000 1.247 106 L HN 0.152 nan 8.230 nan 0.000 0.416 107 L N 5.751 126.988 121.223 0.024 0.000 2.324 107 L HA 0.597 4.939 4.340 0.003 0.000 0.274 107 L C 0.244 177.047 176.870 -0.113 0.000 1.012 107 L CA 0.252 55.071 54.840 -0.034 0.000 0.859 107 L CB 1.479 43.530 42.059 -0.013 0.000 1.224 107 L HN 0.724 nan 8.230 nan 0.000 0.429 108 A N 2.612 125.315 122.820 -0.195 0.000 2.573 108 A HA 0.661 4.984 4.320 0.003 0.000 0.269 108 A C 0.688 178.097 177.584 -0.291 0.000 0.901 108 A CA 0.094 51.914 52.037 -0.362 0.000 1.066 108 A CB -0.320 18.182 19.000 -0.830 0.000 1.221 108 A HN 0.943 nan 8.150 nan 0.000 0.483 112 G N 0.076 108.845 108.800 -0.052 0.000 2.547 112 G HA2 -0.311 3.651 3.960 0.003 0.000 0.221 112 G HA3 -0.311 3.651 3.960 0.003 0.000 0.221 112 G C 1.348 176.352 174.900 0.173 0.000 1.140 112 G CA 1.443 46.535 45.100 -0.013 0.000 0.760 112 G HN 0.342 nan 8.290 nan 0.000 0.583 113 W N 1.125 122.451 121.300 0.045 0.000 2.381 113 W HA 0.081 4.743 4.660 0.004 0.000 0.301 113 W C 2.470 179.069 176.519 0.133 0.000 1.205 113 W CA 1.049 58.442 57.345 0.081 0.000 1.285 113 W CB -0.246 29.263 29.460 0.083 0.000 1.133 113 W HN 0.201 nan 8.180 nan 0.000 0.521 114 I N -0.963 119.717 120.570 0.183 0.000 2.315 114 I HA -0.358 3.814 4.170 0.003 0.000 0.248 114 I C 2.059 178.165 176.117 -0.019 0.000 1.117 114 I CA 1.198 62.538 61.300 0.067 0.000 1.404 114 I CB -0.811 37.326 38.000 0.228 0.000 1.071 114 I HN -0.085 nan 8.210 nan 0.000 0.419 115 Y N 1.066 121.305 120.300 -0.103 0.000 2.128 115 Y HA -0.295 4.257 4.550 0.003 0.000 0.284 115 Y C 2.683 178.447 175.900 -0.227 0.000 1.154 115 Y CA 1.550 59.557 58.100 -0.155 0.000 1.149 115 Y CB -0.799 37.612 38.460 -0.082 0.000 0.976 115 Y HN 0.133 nan 8.280 nan 0.000 0.505 116 A N -0.141 122.655 122.820 -0.039 0.000 1.902 116 A HA -0.169 4.153 4.320 0.003 0.000 0.217 116 A C 2.316 179.712 177.584 -0.312 0.000 1.181 116 A CA 1.670 53.616 52.037 -0.152 0.000 0.623 116 A CB -1.125 17.790 19.000 -0.141 0.000 0.818 116 A HN 0.470 nan 8.150 nan 0.000 0.443 117 L N -0.788 120.152 121.223 -0.472 0.000 2.012 117 L HA -0.256 4.086 4.340 0.003 0.000 0.210 117 L C 3.146 179.645 176.870 -0.619 0.000 1.073 117 L CA 1.255 55.785 54.840 -0.517 0.000 0.748 117 L CB -0.690 41.052 42.059 -0.529 0.000 0.891 117 L HN 0.463 nan 8.230 nan 0.000 0.431 118 A N -0.672 121.636 122.820 -0.852 0.000 1.883 118 A HA -0.235 4.087 4.320 0.003 0.000 0.217 118 A C 2.251 179.434 177.584 -0.670 0.000 1.186 118 A CA 1.466 52.671 52.037 -1.386 0.000 0.624 118 A CB -0.437 17.747 19.000 -1.360 0.000 0.822 118 A HN 0.411 nan 8.150 nan 0.000 0.444 119 Q N -0.476 119.094 119.800 -0.383 0.000 2.124 119 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 119 Q C 2.426 178.347 176.000 -0.132 0.000 0.977 119 Q CA 1.616 57.314 55.803 -0.176 0.000 0.850 119 Q CB -0.879 27.852 28.738 -0.012 0.000 0.901 119 Q HN 0.662 nan 8.270 nan 0.000 0.429 120 A N 0.539 123.262 122.820 -0.162 0.000 1.877 120 A HA -0.249 4.073 4.320 0.003 0.000 0.216 120 A C 2.000 179.534 177.584 -0.083 0.000 1.186 120 A CA 1.981 53.952 52.037 -0.109 0.000 0.620 120 A CB -0.926 17.999 19.000 -0.125 0.000 0.822 120 A HN 0.516 nan 8.150 nan 0.000 0.443 121 H N 0.148 119.088 119.070 -0.217 0.000 2.352 121 H HA -0.017 4.541 4.556 0.003 0.000 0.299 121 H C 2.083 177.365 175.328 -0.077 0.000 1.097 121 H CA 2.111 58.091 56.048 -0.114 0.000 1.311 121 H CB -0.341 29.322 29.762 -0.165 0.000 1.377 121 H HN 0.376 nan 8.280 nan 0.000 0.504 122 A N 0.859 123.513 122.820 -0.277 0.000 1.877 122 A HA -0.099 4.223 4.320 0.003 0.000 0.216 122 A C 2.634 180.121 177.584 -0.162 0.000 1.186 122 A CA 1.572 53.461 52.037 -0.247 0.000 0.620 122 A CB -0.981 17.928 19.000 -0.151 0.000 0.822 122 A HN 0.483 nan 8.150 nan 0.000 0.443 123 L N -0.491 120.685 121.223 -0.078 0.000 2.012 123 L HA -0.210 4.132 4.340 0.003 0.000 0.210 123 L C 2.574 179.432 176.870 -0.021 0.000 1.073 123 L CA 1.432 56.275 54.840 0.005 0.000 0.748 123 L CB -0.770 41.347 42.059 0.098 0.000 0.891 123 L HN 0.264 nan 8.230 nan 0.000 0.431 124 V N -0.486 119.393 119.914 -0.057 0.000 2.261 124 V HA -0.241 3.881 4.120 0.003 0.000 0.246 124 V C 2.530 178.576 176.094 -0.080 0.000 1.047 124 V CA 1.709 63.980 62.300 -0.048 0.000 1.015 124 V CB -0.517 31.288 31.823 -0.030 0.000 0.642 124 V HN 0.425 nan 8.190 nan 0.000 0.446 125 E N 0.399 120.490 120.200 -0.182 0.000 2.153 125 E HA -0.134 4.218 4.350 0.003 0.000 0.194 125 E C 2.092 178.635 176.600 -0.095 0.000 0.988 125 E CA 1.438 57.739 56.400 -0.165 0.000 0.811 125 E CB -0.425 29.091 29.700 -0.306 0.000 0.746 125 E HN 0.599 nan 8.360 nan 0.000 0.466 126 A N -0.270 122.498 122.820 -0.088 0.000 2.251 126 A HA 0.340 4.662 4.320 0.003 0.000 0.209 126 A C 1.673 179.241 177.584 -0.027 0.000 1.187 126 A CA 0.941 52.947 52.037 -0.051 0.000 0.823 126 A CB -0.096 18.873 19.000 -0.051 0.000 0.846 126 A HN 0.252 nan 8.150 nan 0.000 0.486 127 G N -0.868 107.921 108.800 -0.018 0.000 2.143 127 G HA2 -0.253 3.709 3.960 0.003 0.000 0.249 127 G HA3 -0.253 3.709 3.960 0.003 0.000 0.249 127 G C 0.719 175.632 174.900 0.021 0.000 0.981 127 G CA 0.488 45.589 45.100 0.001 0.000 0.665 127 G HN 0.456 nan 8.290 nan 0.000 0.528 128 L N -0.446 120.800 121.223 0.038 0.000 2.492 128 L HA 0.503 4.845 4.340 0.003 0.000 0.223 128 L C 1.362 178.343 176.870 0.186 0.000 1.132 128 L CA 1.083 55.966 54.840 0.073 0.000 0.850 128 L CB -0.133 41.959 42.059 0.054 0.000 0.966 128 L HN 0.660 nan 8.230 nan 0.000 0.454 129 A N -0.719 122.187 122.820 0.144 0.000 2.547 129 A HA 0.313 4.635 4.320 0.003 0.000 0.297 129 A C 0.299 177.914 177.584 0.051 0.000 1.056 129 A CA -0.513 51.603 52.037 0.133 0.000 0.688 129 A CB 1.680 20.750 19.000 0.117 0.000 1.282 129 A HN 0.067 nan 8.150 nan 0.000 0.400 130 Q N 0.776 120.596 119.800 0.033 0.000 2.062 130 Q HA 0.068 4.410 4.340 0.003 0.000 0.196 130 Q C -0.052 175.947 176.000 -0.003 0.000 0.967 130 Q CA 1.290 57.100 55.803 0.013 0.000 0.832 130 Q CB 0.039 28.783 28.738 0.010 0.000 0.899 130 Q HN 0.661 nan 8.270 nan 0.000 0.442 131 K N -0.230 120.160 120.400 -0.018 0.000 2.508 131 K HA 0.528 4.850 4.320 0.003 0.000 0.260 131 K C -1.751 174.810 176.600 -0.065 0.000 0.949 131 K CA -0.706 55.561 56.287 -0.033 0.000 0.834 131 K CB 2.957 35.434 32.500 -0.038 0.000 1.365 131 K HN -0.131 nan 8.250 nan 0.000 0.437 132 V N 2.359 122.231 119.914 -0.069 0.000 2.656 132 V HA 0.314 4.436 4.120 0.003 0.000 0.307 132 V C -1.116 174.923 176.094 -0.092 0.000 1.051 132 V CA -0.973 61.259 62.300 -0.114 0.000 0.893 132 V CB 1.778 33.533 31.823 -0.114 0.000 0.999 132 V HN 0.552 nan 8.190 nan 0.000 0.426 133 L N 4.879 126.032 121.223 -0.117 0.000 2.268 133 L HA 0.759 5.101 4.340 0.003 0.000 0.289 133 L C 0.397 177.232 176.870 -0.058 0.000 1.064 133 L CA -0.064 54.728 54.840 -0.079 0.000 0.824 133 L CB 0.530 42.526 42.059 -0.104 0.000 1.202 133 L HN 0.778 nan 8.230 nan 0.000 0.433 134 A N 5.893 128.726 122.820 0.020 0.000 2.280 134 A HA 0.677 4.999 4.320 0.003 0.000 0.320 134 A C -0.709 177.063 177.584 0.313 0.000 1.366 134 A CA -0.511 51.567 52.037 0.068 0.000 0.938 134 A CB 0.480 19.457 19.000 -0.039 0.000 1.157 134 A HN 0.500 nan 8.150 nan 0.000 0.536 135 V N 1.835 121.886 119.914 0.228 0.000 2.532 135 V HA 0.747 4.869 4.120 0.003 0.000 0.295 135 V C 0.794 177.062 176.094 0.290 0.000 1.041 135 V CA -0.094 62.348 62.300 0.237 0.000 0.926 135 V CB 2.000 33.878 31.823 0.092 0.000 0.992 135 V HN 1.033 nan 8.190 nan 0.000 0.457 136 G N 2.484 111.343 108.800 0.098 0.000 2.728 136 G HA2 0.720 4.682 3.960 0.003 0.000 0.296 136 G HA3 0.720 4.682 3.960 0.003 0.000 0.296 136 G C -0.667 174.195 174.900 -0.063 0.000 1.401 136 G CA -0.067 45.036 45.100 0.004 0.000 1.007 136 G HN 1.116 nan 8.290 nan 0.000 0.527 137 A N 2.769 125.582 122.820 -0.011 0.000 2.455 137 A HA 0.904 5.226 4.320 0.003 0.000 0.300 137 A C -0.795 176.776 177.584 -0.022 0.000 1.040 137 A CA -0.711 51.312 52.037 -0.022 0.000 0.697 137 A CB 1.952 20.943 19.000 -0.015 0.000 1.265 137 A HN 0.468 nan 8.150 nan 0.000 0.407 138 E N 0.710 120.894 120.200 -0.026 0.000 2.304 138 E HA 0.503 4.855 4.350 0.003 0.000 0.277 138 E C -1.013 175.568 176.600 -0.031 0.000 0.898 138 E CA -0.525 55.855 56.400 -0.035 0.000 0.764 138 E CB 2.194 31.870 29.700 -0.040 0.000 1.216 138 E HN 0.832 nan 8.360 nan 0.000 0.419 139 A N 4.234 127.032 122.820 -0.037 0.000 3.232 139 A HA 0.286 4.608 4.320 0.003 0.000 0.312 139 A C 1.084 178.633 177.584 -0.059 0.000 1.185 139 A CA -0.267 51.752 52.037 -0.030 0.000 1.011 139 A CB -0.497 18.496 19.000 -0.010 0.000 1.096 139 A HN 0.633 nan 8.150 nan 0.000 0.543 140 L N 0.460 121.633 121.223 -0.084 0.000 2.187 140 L HA -0.202 4.140 4.340 0.003 0.000 0.213 140 L C 2.801 179.571 176.870 -0.166 0.000 1.100 140 L CA 1.710 56.450 54.840 -0.168 0.000 0.765 140 L CB -0.267 41.672 42.059 -0.199 0.000 0.904 140 L HN 0.764 nan 8.230 nan 0.000 0.437 141 S N -0.733 114.931 115.700 -0.061 0.000 2.469 141 S HA -0.117 4.356 4.470 0.003 0.000 0.238 141 S C 1.736 176.323 174.600 -0.022 0.000 0.998 141 S CA 0.589 58.776 58.200 -0.023 0.000 0.957 141 S CB -0.172 63.197 63.200 0.281 0.000 0.764 141 S HN 0.357 nan 8.310 nan 0.000 0.514 142 K N 1.394 121.776 120.400 -0.029 0.000 2.400 142 K HA 0.281 4.603 4.320 0.003 0.000 0.194 142 K C 1.726 178.302 176.600 -0.041 0.000 1.033 142 K CA 0.745 57.044 56.287 0.020 0.000 1.021 142 K CB -0.240 32.306 32.500 0.077 0.000 0.808 142 K HN 0.814 nan 8.250 nan 0.000 0.505 143 I N -2.907 117.573 120.570 -0.150 0.000 4.327 143 I HA 0.282 4.454 4.170 0.003 0.000 0.331 143 I C 0.644 176.662 176.117 -0.165 0.000 1.348 143 I CA -0.544 60.658 61.300 -0.164 0.000 1.152 143 I CB 0.449 38.227 38.000 -0.370 0.000 1.151 143 I HN -0.176 nan 8.210 nan 0.000 0.410 144 I N 2.761 123.138 120.570 -0.323 0.000 2.696 144 I HA 0.050 4.223 4.170 0.003 0.000 0.284 144 I C -0.054 175.849 176.117 -0.358 0.000 1.129 144 I CA 0.242 61.314 61.300 -0.380 0.000 1.410 144 I CB 0.698 38.334 38.000 -0.606 0.000 1.399 144 I HN 0.106 nan 8.210 nan 0.000 0.579 145 D N 7.092 127.411 120.400 -0.134 0.000 2.508 145 D HA 0.004 4.646 4.640 0.003 0.000 0.224 145 D C 0.724 177.089 176.300 0.108 0.000 1.171 145 D CA -0.061 53.948 54.000 0.015 0.000 1.006 145 D CB -0.081 40.768 40.800 0.081 0.000 1.073 145 D HN 0.562 nan 8.370 nan 0.000 0.513 146 W N 2.069 123.495 121.300 0.210 0.000 2.316 146 W HA -0.217 4.445 4.660 0.003 0.000 0.279 146 W C 1.743 178.481 176.519 0.365 0.000 1.208 146 W CA 0.536 58.056 57.345 0.292 0.000 1.182 146 W CB -0.157 29.436 29.460 0.222 0.000 1.134 146 W HN 0.446 nan 8.180 nan 0.000 0.560 147 N N -0.955 118.026 118.700 0.468 0.000 2.409 147 N HA -0.088 4.654 4.740 0.003 0.000 0.174 147 N C 0.150 175.790 175.510 0.217 0.000 1.037 147 N CA 0.191 53.450 53.050 0.348 0.000 0.898 147 N CB -0.114 38.531 38.487 0.263 0.000 1.010 147 N HN -0.105 nan 8.380 nan 0.000 0.445 148 D N 1.489 122.003 120.400 0.189 0.000 2.455 148 D HA 0.015 4.658 4.640 0.003 0.000 0.234 148 D C 1.187 177.549 176.300 0.103 0.000 1.224 148 D CA -0.306 53.770 54.000 0.126 0.000 0.999 148 D CB 0.303 41.171 40.800 0.112 0.000 1.072 148 D HN 0.214 nan 8.370 nan 0.000 0.514 149 R N 2.859 123.403 120.500 0.073 0.000 2.154 149 R HA -0.221 4.122 4.340 0.003 0.000 0.248 149 R C 1.805 178.116 176.300 0.017 0.000 1.155 149 R CA 1.461 57.576 56.100 0.025 0.000 0.979 149 R CB -0.609 29.698 30.300 0.011 0.000 0.869 149 R HN 0.282 nan 8.270 nan 0.000 0.452 150 A N 0.623 123.470 122.820 0.046 0.000 2.076 150 A HA -0.168 4.154 4.320 0.003 0.000 0.220 150 A C 2.012 179.589 177.584 -0.012 0.000 1.160 150 A CA 1.881 53.942 52.037 0.039 0.000 0.653 150 A CB -0.451 18.577 19.000 0.048 0.000 0.801 150 A HN 0.705 nan 8.150 nan 0.000 0.455 151 T N -6.260 108.292 114.554 -0.003 0.000 3.028 151 T HA 0.468 4.820 4.350 0.003 0.000 0.262 151 T C 1.622 176.322 174.700 0.000 0.000 0.916 151 T CA 0.850 62.944 62.100 -0.010 0.000 0.873 151 T CB -0.346 68.594 68.868 0.121 0.000 1.232 151 T HN 0.556 nan 8.240 nan 0.000 0.529 152 A N 1.916 124.752 122.820 0.027 0.000 2.125 152 A HA 0.197 4.519 4.320 0.003 0.000 0.219 152 A C 2.186 179.743 177.584 -0.044 0.000 1.156 152 A CA 1.600 53.701 52.037 0.107 0.000 0.671 152 A CB -0.808 18.384 19.000 0.319 0.000 0.794 152 A HN 1.102 nan 8.150 nan 0.000 0.459 153 V N -3.734 115.959 119.914 -0.367 0.000 3.542 153 V HA 0.304 4.426 4.120 0.003 0.000 0.296 153 V C 1.421 177.320 176.094 -0.325 0.000 1.364 153 V CA 0.425 62.344 62.300 -0.635 0.000 1.118 153 V CB -0.516 30.831 31.823 -0.794 0.000 0.972 153 V HN 0.375 nan 8.190 nan 0.000 0.430 154 L N -1.092 119.917 121.223 -0.356 0.000 2.298 154 L HA 0.402 4.744 4.340 0.003 0.000 0.209 154 L C 0.743 177.253 176.870 -0.601 0.000 1.084 154 L CA 0.676 55.163 54.840 -0.589 0.000 0.816 154 L CB -0.099 41.355 42.059 -1.008 0.000 0.967 154 L HN 0.275 nan 8.230 nan 0.000 0.460 155 F N -0.172 119.781 119.950 0.004 0.000 2.470 155 F HA 0.673 5.202 4.527 0.003 0.000 0.329 155 F C 0.744 176.588 175.800 0.073 0.000 1.072 155 F CA -0.923 57.089 58.000 0.021 0.000 0.989 155 F CB 1.215 40.201 39.000 -0.023 0.000 1.193 155 F HN -0.239 nan 8.300 nan 0.000 0.481 156 G N 0.022 108.987 108.800 0.275 0.000 2.680 156 G HA2 0.537 4.499 3.960 0.003 0.000 0.290 156 G HA3 0.537 4.499 3.960 0.003 0.000 0.290 156 G C -1.948 173.023 174.900 0.119 0.000 1.355 156 G CA -0.741 44.474 45.100 0.191 0.000 0.903 156 G HN 0.398 nan 8.290 nan 0.000 0.474 157 D N -0.816 119.621 120.400 0.061 0.000 2.181 157 D HA 0.720 5.362 4.640 0.003 0.000 0.248 157 D C 0.454 176.710 176.300 -0.074 0.000 1.020 157 D CA 0.333 54.333 54.000 0.001 0.000 0.891 157 D CB 1.859 42.657 40.800 -0.003 0.000 1.187 157 D HN 0.786 nan 8.370 nan 0.000 0.443 158 G N -1.141 107.615 108.800 -0.072 0.000 2.466 158 G HA2 0.596 4.558 3.960 0.003 0.000 0.291 158 G HA3 0.596 4.558 3.960 0.003 0.000 0.291 158 G C -1.269 173.599 174.900 -0.054 0.000 1.460 158 G CA -0.576 44.448 45.100 -0.126 0.000 0.791 158 G HN 0.567 nan 8.290 nan 0.000 0.505 159 G N -1.561 107.217 108.800 -0.037 0.000 2.667 159 G HA2 0.897 4.859 3.960 0.003 0.000 0.298 159 G HA3 0.897 4.859 3.960 0.003 0.000 0.298 159 G C -0.448 174.416 174.900 -0.060 0.000 1.377 159 G CA 0.192 45.287 45.100 -0.008 0.000 0.964 159 G HN 1.540 nan 8.290 nan 0.000 0.493 160 G N -1.165 107.556 108.800 -0.131 0.000 2.696 160 G HA2 0.939 4.901 3.960 0.003 0.000 0.295 160 G HA3 0.939 4.901 3.960 0.003 0.000 0.295 160 G C -1.066 173.745 174.900 -0.148 0.000 1.398 160 G CA 0.113 45.088 45.100 -0.209 0.000 0.920 160 G HN 1.676 nan 8.290 nan 0.000 0.492 161 A N -0.591 122.205 122.820 -0.039 0.000 2.574 161 A HA 1.037 5.359 4.320 0.003 0.000 0.297 161 A C -0.584 177.138 177.584 0.229 0.000 1.062 161 A CA -0.006 52.102 52.037 0.120 0.000 0.686 161 A CB 1.646 20.676 19.000 0.050 0.000 1.285 161 A HN 2.423 nan 8.150 nan 0.000 0.403 162 A N 0.528 123.545 122.820 0.328 0.000 2.549 162 A HA 0.735 5.057 4.320 0.003 0.000 0.297 162 A C -1.275 176.384 177.584 0.126 0.000 1.061 162 A CA -0.463 51.739 52.037 0.274 0.000 0.690 162 A CB 1.396 20.691 19.000 0.491 0.000 1.287 162 A HN 1.498 nan 8.150 nan 0.000 0.402 163 V N 1.567 121.498 119.914 0.028 0.000 2.427 163 V HA 0.519 4.641 4.120 0.003 0.000 0.286 163 V C -0.296 175.791 176.094 -0.012 0.000 1.034 163 V CA -0.429 61.858 62.300 -0.022 0.000 0.893 163 V CB 1.510 33.290 31.823 -0.072 0.000 0.982 163 V HN 0.669 nan 8.190 nan 0.000 0.452 164 V N 4.007 123.923 119.914 0.004 0.000 2.459 164 V HA 0.971 5.093 4.120 0.003 0.000 0.295 164 V C 0.518 176.626 176.094 0.024 0.000 1.029 164 V CA 0.206 62.536 62.300 0.050 0.000 0.874 164 V CB 1.414 33.297 31.823 0.100 0.000 0.985 164 V HN 1.077 nan 8.190 nan 0.000 0.438 165 G N 3.180 111.996 108.800 0.027 0.000 2.606 165 G HA2 0.453 4.415 3.960 0.003 0.000 0.300 165 G HA3 0.453 4.415 3.960 0.003 0.000 0.300 165 G C -1.299 173.615 174.900 0.023 0.000 1.360 165 G CA -0.911 44.196 45.100 0.012 0.000 0.783 165 G HN 0.643 nan 8.290 nan 0.000 0.484 166 K N -0.310 120.098 120.400 0.013 0.000 2.448 166 K HA 0.430 4.753 4.320 0.003 0.000 0.278 166 K C 0.218 176.808 176.600 -0.016 0.000 1.009 166 K CA -0.200 56.098 56.287 0.018 0.000 0.995 166 K CB 0.535 33.042 32.500 0.012 0.000 0.917 166 K HN 0.676 nan 8.250 nan 0.000 0.481 167 V N 0.797 120.705 119.914 -0.009 0.000 3.074 167 V HA 0.539 4.661 4.120 0.003 0.000 0.314 167 V C -0.157 175.928 176.094 -0.015 0.000 1.117 167 V CA -1.366 60.898 62.300 -0.060 0.000 1.014 167 V CB 1.498 33.265 31.823 -0.094 0.000 1.057 167 V HN 0.829 nan 8.190 nan 0.000 0.438 168 R N 0.568 121.029 120.500 -0.066 0.000 2.817 168 R HA 0.116 4.458 4.340 0.003 0.000 0.264 168 R C 0.397 176.818 176.300 0.202 0.000 1.009 168 R CA 0.084 56.200 56.100 0.028 0.000 1.133 168 R CB 0.320 30.588 30.300 -0.053 0.000 1.013 168 R HN 0.911 nan 8.270 nan 0.000 0.453 169 E N 0.063 120.365 120.200 0.170 0.000 2.417 169 E HA 0.017 4.369 4.350 0.003 0.000 0.261 169 E C 0.622 177.317 176.600 0.158 0.000 1.000 169 E CA 0.990 57.476 56.400 0.143 0.000 0.919 169 E CB 0.360 30.109 29.700 0.082 0.000 0.955 169 E HN 0.722 nan 8.360 nan 0.000 0.455 170 G N 3.378 112.210 108.800 0.054 0.000 2.339 170 G HA2 -0.248 3.714 3.960 0.003 0.000 0.209 170 G HA3 -0.248 3.714 3.960 0.003 0.000 0.209 170 G C -0.569 174.184 174.900 -0.245 0.000 1.015 170 G CA 0.038 45.045 45.100 -0.156 0.000 0.635 170 G HN 0.505 nan 8.290 nan 0.000 0.499 171 Y N 0.561 120.846 120.300 -0.024 0.000 2.545 171 Y HA 0.671 5.224 4.550 0.005 0.000 0.324 171 Y C 1.090 176.934 175.900 -0.095 0.000 1.220 171 Y CA -0.083 57.980 58.100 -0.060 0.000 1.290 171 Y CB 1.121 39.524 38.460 -0.095 0.000 1.355 171 Y HN 1.426 nan 8.280 nan 0.000 0.516 172 G N -0.438 108.357 108.800 -0.008 0.000 2.498 172 G HA2 -0.111 3.851 3.960 0.003 0.000 0.651 172 G HA3 -0.111 3.851 3.960 0.003 0.000 0.651 172 G C -1.474 173.265 174.900 -0.270 0.000 1.284 172 G CA -1.428 43.572 45.100 -0.166 0.000 0.950 172 G HN 0.393 nan 8.290 nan 0.000 0.511 173 F N 0.888 120.762 119.950 -0.127 0.000 2.538 173 F HA 0.463 4.992 4.527 0.003 0.000 0.371 173 F C 2.049 177.664 175.800 -0.309 0.000 1.087 173 F CA 0.451 58.258 58.000 -0.323 0.000 1.250 173 F CB 1.076 39.761 39.000 -0.524 0.000 1.110 173 F HN 0.456 nan 8.300 nan 0.000 0.570 174 R N 0.495 120.900 120.500 -0.158 0.000 2.250 174 R HA 0.182 4.524 4.340 0.003 0.000 0.194 174 R C -0.312 175.889 176.300 -0.165 0.000 0.927 174 R CA 0.610 56.628 56.100 -0.137 0.000 1.052 174 R CB 0.456 30.674 30.300 -0.137 0.000 1.055 174 R HN 0.703 nan 8.270 nan 0.000 0.537 175 S N -0.986 114.540 115.700 -0.290 0.000 2.565 175 S HA 0.522 4.994 4.470 0.003 0.000 0.274 175 S C -1.286 173.036 174.600 -0.464 0.000 1.144 175 S CA -0.987 57.063 58.200 -0.249 0.000 0.849 175 S CB 1.282 64.418 63.200 -0.108 0.000 1.103 175 S HN -0.019 nan 8.310 nan 0.000 0.455 176 F N 0.272 120.197 119.950 -0.042 0.000 2.565 176 F HA 0.753 5.281 4.527 0.003 0.000 0.313 176 F C -0.609 175.168 175.800 -0.038 0.000 1.091 176 F CA -0.792 57.167 58.000 -0.069 0.000 0.915 176 F CB 2.516 41.422 39.000 -0.157 0.000 1.208 176 F HN 0.562 nan 8.300 nan 0.000 0.453 177 V N 4.788 124.811 119.914 0.183 0.000 2.482 177 V HA 0.564 4.686 4.120 0.003 0.000 0.295 177 V C -0.817 175.335 176.094 0.096 0.000 1.026 177 V CA -0.624 61.761 62.300 0.142 0.000 0.856 177 V CB 1.822 33.749 31.823 0.173 0.000 1.001 177 V HN 0.542 nan 8.190 nan 0.000 0.424 178 L N 4.231 125.436 121.223 -0.030 0.000 2.401 178 L HA 1.036 5.378 4.340 0.003 0.000 0.266 178 L C 0.271 176.963 176.870 -0.297 0.000 0.991 178 L CA -0.416 54.274 54.840 -0.249 0.000 0.818 178 L CB 2.401 44.111 42.059 -0.582 0.000 1.321 178 L HN 0.748 nan 8.230 nan 0.000 0.413 179 G N 0.976 109.387 108.800 -0.647 0.000 2.646 179 G HA2 0.831 4.793 3.960 0.003 0.000 0.291 179 G HA3 0.831 4.793 3.960 0.003 0.000 0.291 179 G C -2.174 171.857 174.900 -1.450 0.000 1.445 179 G CA -0.132 44.356 45.100 -1.020 0.000 0.814 179 G HN 0.831 nan 8.290 nan 0.000 0.495 180 A N -0.101 122.075 122.820 -1.072 0.000 2.587 180 A HA 0.801 5.123 4.320 0.003 0.000 0.293 180 A C -1.990 175.512 177.584 -0.137 0.000 1.087 180 A CA -0.467 51.216 52.037 -0.590 0.000 0.692 180 A CB 2.458 21.330 19.000 -0.214 0.000 1.291 180 A HN 0.684 nan 8.150 nan 0.000 0.407 181 D N 0.964 121.438 120.400 0.122 0.000 2.381 181 D HA 0.345 4.987 4.640 0.003 0.000 0.245 181 D C 1.061 177.428 176.300 0.111 0.000 1.297 181 D CA 0.404 54.539 54.000 0.226 0.000 0.931 181 D CB 0.838 41.886 40.800 0.413 0.000 1.334 181 D HN 0.687 nan 8.370 nan 0.000 0.535 182 G N 1.341 110.181 108.800 0.066 0.000 2.498 182 G HA2 -0.253 3.709 3.960 0.003 0.000 0.219 182 G HA3 -0.253 3.709 3.960 0.003 0.000 0.219 182 G C 1.422 176.351 174.900 0.048 0.000 1.119 182 G CA 1.525 46.651 45.100 0.043 0.000 0.766 182 G HN 0.527 nan 8.290 nan 0.000 0.552 183 T N -2.112 112.477 114.554 0.059 0.000 2.962 183 T HA 0.104 4.456 4.350 0.003 0.000 0.270 183 T C 1.985 176.716 174.700 0.052 0.000 1.088 183 T CA 1.163 63.295 62.100 0.054 0.000 1.127 183 T CB 0.005 68.909 68.868 0.060 0.000 0.883 183 T HN 0.178 nan 8.240 nan 0.000 0.493 184 G N -0.046 108.778 108.800 0.039 0.000 3.518 184 G HA2 0.538 4.500 3.960 0.003 0.000 0.273 184 G HA3 0.538 4.500 3.960 0.003 0.000 0.273 184 G C 1.246 176.174 174.900 0.046 0.000 1.199 184 G CA 0.167 45.276 45.100 0.015 0.000 0.899 184 G HN 0.597 nan 8.290 nan 0.000 0.533 185 A N 1.571 124.440 122.820 0.081 0.000 1.930 185 A HA -0.006 4.316 4.320 0.003 0.000 0.217 185 A C 2.219 179.966 177.584 0.273 0.000 1.175 185 A CA 1.590 53.704 52.037 0.129 0.000 0.627 185 A CB -0.164 18.885 19.000 0.082 0.000 0.815 185 A HN 0.499 nan 8.150 nan 0.000 0.443 186 K N -0.479 120.074 120.400 0.255 0.000 2.504 186 K HA 0.003 4.325 4.320 0.003 0.000 0.195 186 K C 0.776 177.615 176.600 0.397 0.000 1.036 186 K CA 1.057 57.596 56.287 0.419 0.000 0.984 186 K CB 0.077 32.722 32.500 0.243 0.000 0.788 186 K HN 0.272 nan 8.250 nan 0.000 0.488 187 E N 0.723 121.057 120.200 0.222 0.000 2.299 187 E HA 0.032 4.384 4.350 0.003 0.000 0.193 187 E C -0.065 176.537 176.600 0.004 0.000 0.998 187 E CA 0.355 56.829 56.400 0.124 0.000 0.851 187 E CB 0.201 29.935 29.700 0.058 0.000 0.795 187 E HN 0.228 nan 8.360 nan 0.000 0.492 188 L N 0.602 121.830 121.223 0.009 0.000 2.710 188 L HA 0.262 4.604 4.340 0.003 0.000 0.262 188 L C -1.795 175.092 176.870 0.029 0.000 0.940 188 L CA -0.851 53.935 54.840 -0.089 0.000 0.944 188 L CB 0.982 43.044 42.059 0.005 0.000 1.348 188 L HN 0.024 nan 8.230 nan 0.000 0.425 189 Y N 1.955 122.329 120.300 0.125 0.000 2.750 189 Y HA 0.727 5.279 4.550 0.003 0.000 0.335 189 Y C -1.553 174.436 175.900 0.147 0.000 1.252 189 Y CA -1.253 56.915 58.100 0.114 0.000 1.064 189 Y CB 1.028 39.549 38.460 0.102 0.000 1.321 189 Y HN 0.651 nan 8.280 nan 0.000 0.451 190 H N 1.377 120.657 119.070 0.351 0.000 3.287 190 H HA 0.664 5.222 4.556 0.004 0.000 0.329 190 H C -0.989 174.417 175.328 0.130 0.000 1.130 190 H CA -0.183 55.995 56.048 0.216 0.000 1.593 190 H CB 1.356 31.157 29.762 0.065 0.000 1.916 190 H HN 1.263 nan 8.280 nan 0.000 0.503 191 A N 2.660 125.486 122.820 0.010 0.000 2.547 191 A HA 0.203 4.525 4.320 0.003 0.000 0.233 191 A C 1.092 178.723 177.584 0.077 0.000 1.067 191 A CA 0.623 52.651 52.037 -0.014 0.000 0.763 191 A CB 0.058 18.998 19.000 -0.100 0.000 1.007 191 A HN 0.910 nan 8.150 nan 0.000 0.506 192 C N 0.111 119.445 119.300 0.056 0.000 2.857 192 C HA 0.347 4.809 4.460 0.003 0.000 0.328 192 C C 1.848 176.855 174.990 0.028 0.000 1.957 192 C CA 0.956 60.015 59.018 0.068 0.000 2.134 192 C CB -0.322 27.456 27.740 0.063 0.000 1.814 192 C HN 0.608 nan 8.230 nan 0.000 0.703 193 V N 1.906 121.829 119.914 0.015 0.000 3.661 193 V HA 0.477 4.599 4.120 0.003 0.000 0.271 193 V C 0.876 176.967 176.094 -0.006 0.000 1.315 193 V CA 0.966 63.271 62.300 0.008 0.000 1.072 193 V CB 0.052 31.885 31.823 0.017 0.000 0.830 193 V HN 0.670 nan 8.190 nan 0.000 0.443 194 A N 0.388 123.197 122.820 -0.019 0.000 2.355 194 A HA 0.779 5.101 4.320 0.003 0.000 0.324 194 A C -2.253 175.295 177.584 -0.060 0.000 1.117 194 A CA -1.255 50.760 52.037 -0.036 0.000 0.785 194 A CB 1.322 20.297 19.000 -0.042 0.000 1.254 194 A HN 0.154 nan 8.150 nan 0.000 0.453 195 P HA 0.144 nan 4.420 nan 0.000 0.245 195 P C -0.213 177.021 177.300 -0.110 0.000 1.203 195 P CA 0.448 63.502 63.100 -0.078 0.000 0.792 195 P CB 0.282 31.950 31.700 -0.054 0.000 0.997 196 R N -1.170 119.264 120.500 -0.110 0.000 2.836 196 R HA 0.651 4.993 4.340 0.003 0.000 0.269 196 R C -1.252 174.967 176.300 -0.135 0.000 1.010 196 R CA -1.021 55.001 56.100 -0.130 0.000 0.930 196 R CB 0.159 30.407 30.300 -0.088 0.000 1.218 196 R HN -0.214 nan 8.270 nan 0.000 0.473 197 L N 1.139 122.273 121.223 -0.149 0.000 2.358 197 L HA 0.531 4.873 4.340 0.003 0.000 0.268 197 L C -1.579 175.252 176.870 -0.065 0.000 1.032 197 L CA -2.526 52.243 54.840 -0.117 0.000 0.805 197 L CB 1.936 43.908 42.059 -0.145 0.000 1.253 197 L HN 0.503 nan 8.230 nan 0.000 0.452 198 P HA -0.221 nan 4.420 nan 0.000 0.216 198 P C 0.574 177.863 177.300 -0.018 0.000 1.154 198 P CA 1.420 64.506 63.100 -0.023 0.000 0.865 198 P CB 0.001 31.694 31.700 -0.011 0.000 0.789 199 D N -2.446 117.946 120.400 -0.014 0.000 2.378 199 D HA 0.052 4.694 4.640 0.003 0.000 0.227 199 D C 1.421 177.712 176.300 -0.016 0.000 1.012 199 D CA 0.961 54.957 54.000 -0.006 0.000 0.905 199 D CB -0.839 39.966 40.800 0.009 0.000 0.895 199 D HN 0.281 nan 8.370 nan 0.000 0.532 200 G N -0.946 107.835 108.800 -0.032 0.000 2.232 200 G HA2 -0.263 3.699 3.960 0.003 0.000 0.226 200 G HA3 -0.263 3.699 3.960 0.003 0.000 0.226 200 G C 0.498 175.364 174.900 -0.057 0.000 0.996 200 G CA 0.051 45.127 45.100 -0.039 0.000 0.626 200 G HN 0.424 nan 8.290 nan 0.000 0.509 201 T N 2.196 116.711 114.554 -0.064 0.000 2.778 201 T HA 0.383 4.735 4.350 0.003 0.000 0.282 201 T C 0.759 175.366 174.700 -0.155 0.000 0.983 201 T CA 1.241 63.288 62.100 -0.088 0.000 1.193 201 T CB 1.090 69.917 68.868 -0.068 0.000 0.938 201 T HN 0.624 nan 8.240 nan 0.000 0.523 202 S N 3.411 119.036 115.700 -0.125 0.000 2.592 202 S HA 0.526 4.998 4.470 0.003 0.000 0.271 202 S C -0.021 174.469 174.600 -0.184 0.000 1.326 202 S CA -0.724 57.396 58.200 -0.133 0.000 1.024 202 S CB 0.202 63.352 63.200 -0.082 0.000 0.921 202 S HN 0.561 nan 8.310 nan 0.000 0.527 203 M N 3.989 123.476 119.600 -0.187 0.000 2.456 203 M HA 0.459 4.941 4.480 0.003 0.000 0.324 203 M C -0.048 176.222 176.300 -0.049 0.000 1.124 203 M CA -1.059 54.141 55.300 -0.167 0.000 0.959 203 M CB 1.857 34.275 32.600 -0.304 0.000 1.692 203 M HN 0.508 nan 8.290 nan 0.000 0.444 204 K N 1.034 121.455 120.400 0.035 0.000 2.318 204 K HA 0.193 4.515 4.320 0.003 0.000 0.243 204 K C 0.658 177.241 176.600 -0.028 0.000 1.047 204 K CA -0.238 56.058 56.287 0.015 0.000 0.937 204 K CB 0.114 32.646 32.500 0.053 0.000 1.225 204 K HN 0.581 nan 8.250 nan 0.000 0.506 205 N N 0.025 118.714 118.700 -0.019 0.000 2.104 205 N HA -0.146 4.596 4.740 0.003 0.000 0.190 205 N C -0.136 175.312 175.510 -0.104 0.000 1.024 205 N CA 1.581 54.609 53.050 -0.036 0.000 0.853 205 N CB 0.388 38.881 38.487 0.011 0.000 1.008 205 N HN 0.307 nan 8.380 nan 0.000 0.424 206 R N -0.861 119.599 120.500 -0.067 0.000 2.930 206 R HA 0.346 4.688 4.340 0.003 0.000 0.257 206 R C -0.804 175.485 176.300 -0.019 0.000 1.107 206 R CA -1.171 54.883 56.100 -0.076 0.000 0.999 206 R CB 0.953 31.312 30.300 0.098 0.000 1.209 206 R HN 0.078 nan 8.270 nan 0.000 0.486 207 L N 1.851 123.197 121.223 0.205 0.000 2.667 207 L HA -0.129 4.214 4.340 0.003 0.000 0.296 207 L C -1.089 175.844 176.870 0.105 0.000 1.252 207 L CA 0.686 55.648 54.840 0.202 0.000 0.891 207 L CB 0.106 42.264 42.059 0.165 0.000 1.141 207 L HN 0.573 nan 8.230 nan 0.000 0.501 208 Y N 6.840 127.056 120.300 -0.139 0.000 2.425 208 Y HA 0.609 5.162 4.550 0.004 0.000 0.344 208 Y C -0.727 174.985 175.900 -0.313 0.000 0.969 208 Y CA -1.245 56.707 58.100 -0.245 0.000 1.052 208 Y CB 1.559 39.791 38.460 -0.380 0.000 1.215 208 Y HN 0.670 nan 8.280 nan 0.000 0.451 209 M N 6.046 124.910 119.600 -1.227 0.000 2.271 209 M HA 0.364 4.846 4.480 0.003 0.000 0.285 209 M C -2.081 173.691 176.300 -0.880 0.000 1.059 209 M CA -0.590 54.205 55.300 -0.842 0.000 0.940 209 M CB 1.450 33.892 32.600 -0.263 0.000 1.636 209 M HN 0.821 nan 8.290 nan 0.000 0.460 210 N N 3.121 121.484 118.700 -0.561 0.000 2.602 210 N HA 0.353 5.095 4.740 0.003 0.000 0.238 210 N C 1.041 176.518 175.510 -0.055 0.000 1.084 210 N CA 0.487 53.423 53.050 -0.190 0.000 0.952 210 N CB 1.021 39.537 38.487 0.048 0.000 1.244 210 N HN 0.835 nan 8.380 nan 0.000 0.512 211 G N 2.458 111.231 108.800 -0.044 0.000 2.469 211 G HA2 -0.309 3.654 3.960 0.003 0.000 0.219 211 G HA3 -0.309 3.654 3.960 0.003 0.000 0.219 211 G C 1.633 176.588 174.900 0.091 0.000 1.150 211 G CA 0.671 45.793 45.100 0.035 0.000 0.763 211 G HN 0.449 nan 8.290 nan 0.000 0.561 212 R N 0.576 121.110 120.500 0.057 0.000 2.083 212 R HA -0.005 4.337 4.340 0.003 0.000 0.237 212 R C 2.580 178.935 176.300 0.091 0.000 1.137 212 R CA 1.315 57.441 56.100 0.043 0.000 0.951 212 R CB -0.493 29.818 30.300 0.019 0.000 0.851 212 R HN 0.316 nan 8.270 nan 0.000 0.434 213 E N -0.005 120.255 120.200 0.100 0.000 2.028 213 E HA -0.082 4.270 4.350 0.003 0.000 0.191 213 E C 2.151 178.864 176.600 0.187 0.000 0.988 213 E CA 1.172 57.646 56.400 0.122 0.000 0.799 213 E CB -0.513 29.246 29.700 0.098 0.000 0.755 213 E HN 0.070 nan 8.360 nan 0.000 0.447 214 V N 1.732 121.761 119.914 0.192 0.000 2.317 214 V HA -0.278 3.844 4.120 0.003 0.000 0.251 214 V C 2.218 178.483 176.094 0.284 0.000 1.065 214 V CA 1.994 64.464 62.300 0.284 0.000 1.049 214 V CB -0.649 31.333 31.823 0.266 0.000 0.651 214 V HN 0.141 nan 8.190 nan 0.000 0.450 215 F N 1.196 121.183 119.950 0.061 0.000 2.102 215 F HA -0.175 4.355 4.527 0.004 0.000 0.298 215 F C 2.374 178.127 175.800 -0.080 0.000 1.105 215 F CA 1.881 59.859 58.000 -0.035 0.000 1.239 215 F CB -0.391 38.589 39.000 -0.033 0.000 0.991 215 F HN 0.070 nan 8.300 nan 0.000 0.474 216 K N -0.545 120.074 120.400 0.365 0.000 2.009 216 K HA -0.247 4.075 4.320 0.003 0.000 0.210 216 K C 2.098 178.748 176.600 0.084 0.000 1.049 216 K CA 2.027 58.444 56.287 0.217 0.000 0.929 216 K CB -1.055 31.534 32.500 0.149 0.000 0.714 216 K HN 0.351 nan 8.250 nan 0.000 0.440 217 F N 2.254 122.183 119.950 -0.036 0.000 2.065 217 F HA -0.301 4.228 4.527 0.003 0.000 0.298 217 F C 2.253 177.913 175.800 -0.233 0.000 1.112 217 F CA 1.512 59.457 58.000 -0.091 0.000 1.212 217 F CB -0.787 38.215 39.000 0.004 0.000 0.975 217 F HN 0.043 nan 8.300 nan 0.000 0.476 218 A N 0.634 123.075 122.820 -0.632 0.000 1.852 218 A HA -0.251 4.071 4.320 0.003 0.000 0.217 218 A C 2.340 179.410 177.584 -0.858 0.000 1.215 218 A CA 3.258 54.535 52.037 -1.266 0.000 0.641 218 A CB -1.597 16.487 19.000 -1.525 0.000 0.838 218 A HN 0.359 nan 8.150 nan 0.000 0.450 219 V N -0.287 119.271 119.914 -0.593 0.000 2.332 219 V HA -0.300 3.822 4.120 0.003 0.000 0.248 219 V C 2.633 178.541 176.094 -0.309 0.000 1.055 219 V CA 2.420 64.482 62.300 -0.397 0.000 1.038 219 V CB -0.966 30.706 31.823 -0.251 0.000 0.651 219 V HN 0.515 nan 8.190 nan 0.000 0.450 220 R N -0.520 119.812 120.500 -0.280 0.000 2.070 220 R HA -0.138 4.204 4.340 0.003 0.000 0.233 220 R C 2.406 178.519 176.300 -0.311 0.000 1.137 220 R CA 1.720 57.678 56.100 -0.236 0.000 0.945 220 R CB -0.722 29.471 30.300 -0.178 0.000 0.845 220 R HN 0.424 nan 8.270 nan 0.000 0.430 221 V N 1.085 120.711 119.914 -0.480 0.000 2.261 221 V HA -0.287 3.836 4.120 0.003 0.000 0.246 221 V C 2.138 178.040 176.094 -0.320 0.000 1.047 221 V CA 1.810 63.786 62.300 -0.539 0.000 1.015 221 V CB -0.235 31.048 31.823 -0.900 0.000 0.642 221 V HN 0.348 nan 8.190 nan 0.000 0.446 222 M N -0.112 119.310 119.600 -0.297 0.000 2.113 222 M HA -0.311 4.172 4.480 0.003 0.000 0.255 222 M C 2.004 178.245 176.300 -0.099 0.000 1.073 222 M CA 2.869 58.091 55.300 -0.130 0.000 1.091 222 M CB -1.237 31.268 32.600 -0.157 0.000 1.309 222 M HN 0.529 nan 8.290 nan 0.000 0.407 223 N N -0.637 117.974 118.700 -0.149 0.000 2.039 223 N HA -0.135 4.607 4.740 0.003 0.000 0.193 223 N C 1.579 177.038 175.510 -0.085 0.000 1.044 223 N CA 2.000 54.977 53.050 -0.121 0.000 0.847 223 N CB -0.152 38.252 38.487 -0.139 0.000 1.030 223 N HN 0.354 nan 8.380 nan 0.000 0.422 224 T N 0.801 115.290 114.554 -0.108 0.000 2.684 224 T HA -0.155 4.197 4.350 0.003 0.000 0.267 224 T C 2.042 176.723 174.700 -0.032 0.000 1.036 224 T CA 1.354 63.405 62.100 -0.080 0.000 1.148 224 T CB -0.467 68.328 68.868 -0.122 0.000 0.863 224 T HN 0.327 nan 8.240 nan 0.000 0.436 225 A N 1.450 124.253 122.820 -0.028 0.000 1.902 225 A HA -0.113 4.209 4.320 0.003 0.000 0.217 225 A C 2.600 180.237 177.584 0.089 0.000 1.181 225 A CA 2.063 54.144 52.037 0.074 0.000 0.623 225 A CB -1.381 17.707 19.000 0.148 0.000 0.818 225 A HN 0.468 nan 8.150 nan 0.000 0.443 226 T N 0.650 115.247 114.554 0.071 0.000 2.652 226 T HA -0.153 4.199 4.350 0.003 0.000 0.267 226 T C 1.820 176.572 174.700 0.086 0.000 1.039 226 T CA 1.663 63.824 62.100 0.103 0.000 1.153 226 T CB -0.467 68.455 68.868 0.090 0.000 0.863 226 T HN 0.365 nan 8.240 nan 0.000 0.428 227 L N 0.599 121.849 121.223 0.044 0.000 2.083 227 L HA -0.106 4.236 4.340 0.003 0.000 0.209 227 L C 2.813 179.704 176.870 0.035 0.000 1.083 227 L CA 1.401 56.261 54.840 0.033 0.000 0.752 227 L CB -0.476 41.584 42.059 0.002 0.000 0.899 227 L HN 0.373 nan 8.230 nan 0.000 0.433 228 E N 0.230 120.454 120.200 0.040 0.000 2.106 228 E HA -0.212 4.140 4.350 0.003 0.000 0.192 228 E C 2.218 178.845 176.600 0.045 0.000 0.984 228 E CA 1.050 57.476 56.400 0.044 0.000 0.806 228 E CB 0.078 29.816 29.700 0.063 0.000 0.750 228 E HN 0.464 nan 8.360 nan 0.000 0.458 229 A N 1.112 123.966 122.820 0.057 0.000 1.898 229 A HA -0.137 4.185 4.320 0.003 0.000 0.216 229 A C 2.123 179.714 177.584 0.011 0.000 1.181 229 A CA 1.068 53.128 52.037 0.039 0.000 0.620 229 A CB -0.529 18.505 19.000 0.056 0.000 0.819 229 A HN 0.278 nan 8.150 nan 0.000 0.442 230 I N -0.588 119.999 120.570 0.028 0.000 2.179 230 I HA -0.244 3.929 4.170 0.003 0.000 0.242 230 I C 2.565 178.675 176.117 -0.012 0.000 1.088 230 I CA 1.808 63.112 61.300 0.008 0.000 1.357 230 I CB -0.359 37.669 38.000 0.048 0.000 1.051 230 I HN 0.450 nan 8.210 nan 0.000 0.409 231 E N 1.903 122.105 120.200 0.003 0.000 2.038 231 E HA -0.293 4.059 4.350 0.003 0.000 0.195 231 E C 2.132 178.725 176.600 -0.011 0.000 1.000 231 E CA 1.779 58.177 56.400 -0.003 0.000 0.803 231 E CB -0.249 29.455 29.700 0.007 0.000 0.750 231 E HN 0.217 nan 8.360 nan 0.000 0.448 232 K N -0.621 119.777 120.400 -0.003 0.000 2.211 232 K HA -0.078 4.244 4.320 0.003 0.000 0.204 232 K C 1.675 178.258 176.600 -0.028 0.000 1.047 232 K CA 1.120 57.404 56.287 -0.005 0.000 0.935 232 K CB -0.232 32.274 32.500 0.010 0.000 0.728 232 K HN 0.232 nan 8.250 nan 0.000 0.452 233 A N 0.113 122.903 122.820 -0.050 0.000 2.238 233 A HA 0.165 4.487 4.320 0.003 0.000 0.208 233 A C 1.139 178.665 177.584 -0.097 0.000 1.177 233 A CA 0.799 52.784 52.037 -0.086 0.000 0.804 233 A CB -0.291 18.638 19.000 -0.117 0.000 0.823 233 A HN 0.480 nan 8.150 nan 0.000 0.482 234 G N -1.196 107.562 108.800 -0.071 0.000 2.182 234 G HA2 -0.199 3.764 3.960 0.003 0.000 0.248 234 G HA3 -0.199 3.764 3.960 0.003 0.000 0.248 234 G C -0.068 174.776 174.900 -0.093 0.000 1.042 234 G CA 0.635 45.693 45.100 -0.070 0.000 0.775 234 G HN 0.509 nan 8.290 nan 0.000 0.501 235 L N -1.070 120.095 121.223 -0.097 0.000 2.194 235 L HA 0.922 5.265 4.340 0.003 0.000 0.248 235 L C 0.615 177.457 176.870 -0.047 0.000 1.071 235 L CA -0.655 54.123 54.840 -0.104 0.000 0.901 235 L CB 2.096 44.041 42.059 -0.189 0.000 1.497 235 L HN 0.330 nan 8.230 nan 0.000 0.442 236 T N -4.074 110.466 114.554 -0.023 0.000 2.907 236 T HA 0.403 4.755 4.350 0.003 0.000 0.292 236 T C -2.325 172.401 174.700 0.045 0.000 1.043 236 T CA -1.923 60.183 62.100 0.010 0.000 1.003 236 T CB 1.976 70.851 68.868 0.011 0.000 1.084 236 T HN 0.356 nan 8.240 nan 0.000 0.483 237 P HA -0.133 nan 4.420 nan 0.000 0.221 237 P C 0.683 178.083 177.300 0.167 0.000 1.141 237 P CA 1.157 64.355 63.100 0.164 0.000 0.794 237 P CB 0.143 31.918 31.700 0.124 0.000 0.764 238 E N -0.467 119.788 120.200 0.092 0.000 2.427 238 E HA -0.068 4.284 4.350 0.003 0.000 0.196 238 E C 1.408 178.050 176.600 0.071 0.000 1.028 238 E CA 0.650 57.096 56.400 0.077 0.000 0.864 238 E CB -0.570 29.158 29.700 0.046 0.000 0.813 238 E HN 0.339 nan 8.360 nan 0.000 0.514 239 D N -0.163 120.278 120.400 0.068 0.000 2.354 239 D HA -0.008 4.634 4.640 0.003 0.000 0.209 239 D C 0.137 176.505 176.300 0.113 0.000 1.015 239 D CA 0.126 54.187 54.000 0.102 0.000 0.867 239 D CB 0.478 41.325 40.800 0.079 0.000 0.933 239 D HN 0.115 nan 8.370 nan 0.000 0.520 240 I N 1.971 122.549 120.570 0.014 0.000 2.452 240 I HA 0.027 4.199 4.170 0.003 0.000 0.287 240 I C 1.709 177.719 176.117 -0.177 0.000 1.079 240 I CA 0.095 61.296 61.300 -0.164 0.000 1.387 240 I CB 1.268 38.950 38.000 -0.530 0.000 1.404 240 I HN -0.186 nan 8.210 nan 0.000 0.522 241 R N 5.686 126.092 120.500 -0.157 0.000 2.075 241 R HA 0.115 4.457 4.340 0.003 0.000 0.226 241 R C -0.243 175.964 176.300 -0.154 0.000 1.114 241 R CA 1.267 57.294 56.100 -0.122 0.000 0.972 241 R CB 0.071 30.302 30.300 -0.114 0.000 0.869 241 R HN 0.523 nan 8.270 nan 0.000 0.437 242 L N -0.257 120.804 121.223 -0.271 0.000 2.472 242 L HA 0.447 4.789 4.340 0.003 0.000 0.260 242 L C -1.704 174.946 176.870 -0.367 0.000 0.963 242 L CA -0.670 54.043 54.840 -0.212 0.000 0.829 242 L CB 1.786 43.774 42.059 -0.119 0.000 1.348 242 L HN -0.039 nan 8.230 nan 0.000 0.408 243 F N 4.229 124.197 119.950 0.029 0.000 2.411 243 F HA 0.615 5.144 4.527 0.004 0.000 0.352 243 F C -0.021 175.816 175.800 0.062 0.000 1.123 243 F CA -0.702 57.325 58.000 0.044 0.000 1.044 243 F CB 1.823 40.839 39.000 0.026 0.000 1.135 243 F HN 0.061 nan 8.300 nan 0.000 0.461 244 V N 5.710 125.753 119.914 0.215 0.000 2.289 244 V HA 0.323 4.445 4.120 0.003 0.000 0.272 244 V C -2.213 174.017 176.094 0.227 0.000 1.026 244 V CA -1.548 60.865 62.300 0.188 0.000 0.807 244 V CB 0.734 32.646 31.823 0.148 0.000 1.044 244 V HN 0.496 nan 8.190 nan 0.000 0.443 245 P HA 0.218 nan 4.420 nan 0.000 0.281 245 P C -0.327 177.121 177.300 0.247 0.000 1.264 245 P CA -0.500 62.743 63.100 0.239 0.000 0.824 245 P CB 0.982 32.799 31.700 0.196 0.000 1.092 246 H N 1.623 120.794 119.070 0.169 0.000 2.897 246 H HA 0.015 4.572 4.556 0.003 0.000 0.347 246 H C -0.067 175.325 175.328 0.108 0.000 1.068 246 H CA 0.029 56.137 56.048 0.099 0.000 1.426 246 H CB 0.631 30.375 29.762 -0.030 0.000 1.410 246 H HN 0.268 nan 8.280 nan 0.000 0.597 247 Q N 4.545 124.163 119.800 -0.303 0.000 2.835 247 Q HA 0.178 4.520 4.340 0.003 0.000 0.235 247 Q C 0.317 176.053 176.000 -0.441 0.000 1.313 247 Q CA 0.043 55.698 55.803 -0.246 0.000 1.053 247 Q CB 1.098 29.789 28.738 -0.077 0.000 1.443 247 Q HN 0.679 nan 8.270 nan 0.000 0.576 248 A N 1.941 124.504 122.820 -0.428 0.000 1.920 248 A HA 0.081 4.403 4.320 0.003 0.000 0.209 248 A C 0.797 178.311 177.584 -0.117 0.000 1.229 248 A CA 0.458 52.328 52.037 -0.277 0.000 0.671 248 A CB 0.568 19.546 19.000 -0.036 0.000 0.886 248 A HN 0.495 nan 8.150 nan 0.000 0.461 249 N N -0.425 118.235 118.700 -0.066 0.000 2.455 249 N HA 0.185 4.927 4.740 0.003 0.000 0.285 249 N C -0.199 175.282 175.510 -0.048 0.000 1.080 249 N CA -0.457 52.551 53.050 -0.070 0.000 0.932 249 N CB 1.792 40.238 38.487 -0.067 0.000 1.610 249 N HN -0.008 nan 8.380 nan 0.000 0.493 250 L N 4.228 125.431 121.223 -0.034 0.000 2.083 250 L HA 0.058 4.400 4.340 0.003 0.000 0.209 250 L C 2.184 179.092 176.870 0.063 0.000 1.083 250 L CA 1.666 56.521 54.840 0.026 0.000 0.752 250 L CB -0.313 41.740 42.059 -0.010 0.000 0.899 250 L HN 0.538 nan 8.230 nan 0.000 0.433 251 R N -0.142 120.377 120.500 0.032 0.000 2.091 251 R HA -0.106 4.236 4.340 0.003 0.000 0.238 251 R C 2.279 178.572 176.300 -0.012 0.000 1.136 251 R CA 1.826 57.971 56.100 0.075 0.000 0.959 251 R CB -1.079 29.316 30.300 0.159 0.000 0.856 251 R HN 0.439 nan 8.270 nan 0.000 0.437 252 I N 0.531 120.979 120.570 -0.203 0.000 2.179 252 I HA -0.250 3.922 4.170 0.003 0.000 0.242 252 I C 2.359 178.331 176.117 -0.242 0.000 1.088 252 I CA 1.209 62.225 61.300 -0.474 0.000 1.357 252 I CB -0.318 37.340 38.000 -0.570 0.000 1.051 252 I HN 0.020 nan 8.210 nan 0.000 0.409 253 I N 0.551 121.064 120.570 -0.095 0.000 2.163 253 I HA -0.344 3.828 4.170 0.003 0.000 0.243 253 I C 2.367 178.429 176.117 -0.092 0.000 1.085 253 I CA 1.538 62.822 61.300 -0.026 0.000 1.347 253 I CB -0.513 37.559 38.000 0.121 0.000 1.044 253 I HN 0.293 nan 8.210 nan 0.000 0.408 254 D N 0.999 121.394 120.400 -0.008 0.000 2.104 254 D HA -0.191 4.451 4.640 0.003 0.000 0.194 254 D C 2.186 178.369 176.300 -0.194 0.000 0.994 254 D CA 1.754 55.680 54.000 -0.123 0.000 0.830 254 D CB -0.008 40.868 40.800 0.125 0.000 0.959 254 D HN 0.315 nan 8.370 nan 0.000 0.452 255 A N 0.821 123.571 122.820 -0.117 0.000 1.873 255 A HA -0.117 4.205 4.320 0.003 0.000 0.218 255 A C 2.420 179.899 177.584 -0.176 0.000 1.193 255 A CA 2.967 54.936 52.037 -0.114 0.000 0.629 255 A CB -1.112 17.842 19.000 -0.076 0.000 0.826 255 A HN 0.321 nan 8.150 nan 0.000 0.447 256 A N -0.762 121.932 122.820 -0.211 0.000 2.015 256 A HA -0.136 4.186 4.320 0.003 0.000 0.219 256 A C 2.226 179.643 177.584 -0.278 0.000 1.163 256 A CA 1.654 53.555 52.037 -0.226 0.000 0.646 256 A CB -0.482 18.393 19.000 -0.210 0.000 0.806 256 A HN 0.588 nan 8.150 nan 0.000 0.448 257 R N -0.061 120.238 120.500 -0.335 0.000 2.092 257 R HA -0.134 4.208 4.340 0.003 0.000 0.231 257 R C 1.882 177.956 176.300 -0.377 0.000 1.119 257 R CA 1.674 57.510 56.100 -0.440 0.000 0.970 257 R CB -0.213 29.696 30.300 -0.652 0.000 0.864 257 R HN 0.683 nan 8.270 nan 0.000 0.440 258 E N 0.005 120.022 120.200 -0.305 0.000 2.046 258 E HA -0.136 4.216 4.350 0.003 0.000 0.190 258 E C 1.747 178.234 176.600 -0.189 0.000 0.982 258 E CA 0.732 56.995 56.400 -0.229 0.000 0.800 258 E CB -0.011 29.585 29.700 -0.173 0.000 0.756 258 E HN 0.126 nan 8.360 nan 0.000 0.449 259 R N 0.495 120.889 120.500 -0.175 0.000 2.421 259 R HA -0.043 4.299 4.340 0.003 0.000 0.208 259 R C 1.337 177.540 176.300 -0.163 0.000 1.103 259 R CA 0.617 56.629 56.100 -0.147 0.000 1.065 259 R CB -0.310 29.908 30.300 -0.136 0.000 0.839 259 R HN 0.231 nan 8.270 nan 0.000 0.480 260 L N -2.598 118.500 121.223 -0.208 0.000 3.039 260 L HA 0.301 4.643 4.340 0.003 0.000 0.269 260 L C 0.753 177.507 176.870 -0.192 0.000 1.169 260 L CA 0.147 54.852 54.840 -0.225 0.000 0.986 260 L CB 0.633 42.470 42.059 -0.371 0.000 1.377 260 L HN 0.280 nan 8.230 nan 0.000 0.575 261 G N 2.143 110.833 108.800 -0.184 0.000 2.298 261 G HA2 -0.260 3.702 3.960 0.003 0.000 0.287 261 G HA3 -0.260 3.702 3.960 0.003 0.000 0.287 261 G C -0.287 174.521 174.900 -0.153 0.000 1.075 261 G CA 0.083 45.096 45.100 -0.145 0.000 0.960 261 G HN 0.196 nan 8.290 nan 0.000 0.502 262 L N 0.100 121.188 121.223 -0.226 0.000 2.325 262 L HA 0.545 4.887 4.340 0.003 0.000 0.278 262 L C -1.970 174.771 176.870 -0.214 0.000 1.023 262 L CA -2.477 52.236 54.840 -0.213 0.000 0.811 262 L CB 2.074 43.936 42.059 -0.328 0.000 1.249 262 L HN -0.055 nan 8.230 nan 0.000 0.431 263 P HA 0.083 nan 4.420 nan 0.000 0.279 263 P C -0.060 177.236 177.300 -0.005 0.000 1.239 263 P CA -0.340 62.732 63.100 -0.046 0.000 0.789 263 P CB 0.583 32.298 31.700 0.026 0.000 0.933 264 W N 1.027 122.323 121.300 -0.007 0.000 2.313 264 W HA -0.205 4.457 4.660 0.004 0.000 0.293 264 W C 1.612 178.138 176.519 0.011 0.000 1.216 264 W CA 0.935 58.277 57.345 -0.005 0.000 1.223 264 W CB -0.413 29.038 29.460 -0.014 0.000 1.138 264 W HN 0.481 nan 8.180 nan 0.000 0.535 265 E N -0.464 119.889 120.200 0.256 0.000 2.463 265 E HA -0.124 4.228 4.350 0.003 0.000 0.201 265 E C 1.374 178.059 176.600 0.141 0.000 1.045 265 E CA 0.859 57.355 56.400 0.160 0.000 0.872 265 E CB -0.190 29.571 29.700 0.103 0.000 0.797 265 E HN 0.238 nan 8.360 nan 0.000 0.538 266 R N -0.169 120.432 120.500 0.169 0.000 2.507 266 R HA 0.241 4.584 4.340 0.003 0.000 0.298 266 R C -0.751 175.725 176.300 0.294 0.000 0.999 266 R CA -0.067 56.154 56.100 0.202 0.000 1.082 266 R CB 1.002 31.447 30.300 0.241 0.000 1.246 266 R HN -0.085 nan 8.270 nan 0.000 0.553 267 V N 0.865 120.931 119.914 0.254 0.000 2.588 267 V HA 0.485 4.607 4.120 0.003 0.000 0.304 267 V C -0.277 175.956 176.094 0.231 0.000 1.042 267 V CA -1.174 61.290 62.300 0.274 0.000 0.877 267 V CB 1.765 33.746 31.823 0.262 0.000 0.996 267 V HN 0.175 nan 8.190 nan 0.000 0.425 268 A N 4.607 127.532 122.820 0.176 0.000 2.366 268 A HA 0.774 5.096 4.320 0.003 0.000 0.272 268 A C -0.583 177.068 177.584 0.113 0.000 1.135 268 A CA -0.276 51.826 52.037 0.108 0.000 0.804 268 A CB 0.683 19.726 19.000 0.071 0.000 1.064 268 A HN 0.803 nan 8.150 nan 0.000 0.499 269 V N 3.269 123.215 119.914 0.052 0.000 2.569 269 V HA 0.410 4.532 4.120 0.003 0.000 0.301 269 V C 0.198 176.246 176.094 -0.077 0.000 1.044 269 V CA -0.135 62.170 62.300 0.008 0.000 0.874 269 V CB 1.540 33.345 31.823 -0.029 0.000 1.002 269 V HN 1.123 nan 8.190 nan 0.000 0.424 270 N N 2.573 121.219 118.700 -0.090 0.000 2.110 270 N HA 0.009 4.751 4.740 0.003 0.000 0.230 270 N C 0.943 176.323 175.510 -0.217 0.000 1.353 270 N CA -0.068 52.856 53.050 -0.210 0.000 0.807 270 N CB 1.390 39.736 38.487 -0.235 0.000 1.244 270 N HN 0.382 nan 8.380 nan 0.000 0.504 271 V N 2.392 122.236 119.914 -0.117 0.000 2.720 271 V HA -0.231 3.891 4.120 0.003 0.000 0.256 271 V C 1.983 178.010 176.094 -0.113 0.000 1.082 271 V CA 2.556 64.802 62.300 -0.089 0.000 1.101 271 V CB -0.484 31.289 31.823 -0.083 0.000 0.693 271 V HN 0.486 nan 8.190 nan 0.000 0.479 272 D N -0.658 119.650 120.400 -0.153 0.000 2.264 272 D HA -0.214 4.428 4.640 0.003 0.000 0.208 272 D C 2.067 178.278 176.300 -0.147 0.000 0.966 272 D CA 1.155 55.069 54.000 -0.143 0.000 0.864 272 D CB -0.254 40.450 40.800 -0.160 0.000 0.933 272 D HN 0.476 nan 8.370 nan 0.000 0.499 273 R N -1.373 118.975 120.500 -0.253 0.000 2.225 273 R HA 0.099 4.442 4.340 0.003 0.000 0.194 273 R C 0.825 177.064 176.300 -0.102 0.000 0.957 273 R CA 0.239 56.170 56.100 -0.282 0.000 1.042 273 R CB 0.355 30.322 30.300 -0.555 0.000 1.004 273 R HN 0.173 nan 8.270 nan 0.000 0.509 274 Y N -0.351 119.935 120.300 -0.024 0.000 2.500 274 Y HA 0.379 4.931 4.550 0.003 0.000 0.246 274 Y C 1.140 177.043 175.900 0.004 0.000 1.146 274 Y CA -0.375 57.717 58.100 -0.014 0.000 1.230 274 Y CB 0.205 38.648 38.460 -0.028 0.000 1.214 274 Y HN 0.150 nan 8.280 nan 0.000 0.526 275 G N 1.560 110.426 108.800 0.110 0.000 2.692 275 G HA2 -0.350 3.612 3.960 0.003 0.000 0.248 275 G HA3 -0.350 3.612 3.960 0.003 0.000 0.248 275 G C -0.200 174.729 174.900 0.048 0.000 1.340 275 G CA -0.173 44.956 45.100 0.049 0.000 0.896 275 G HN 0.352 nan 8.290 nan 0.000 0.570 276 N N 1.005 119.716 118.700 0.017 0.000 2.401 276 N HA 0.350 5.092 4.740 0.003 0.000 0.255 276 N C 1.364 177.013 175.510 0.232 0.000 1.110 276 N CA 0.689 53.782 53.050 0.071 0.000 0.949 276 N CB 0.506 39.016 38.487 0.038 0.000 1.110 276 N HN 0.961 nan 8.380 nan 0.000 0.490 277 T N 0.339 115.002 114.554 0.182 0.000 3.223 277 T HA 0.160 4.512 4.350 0.003 0.000 0.259 277 T C 0.955 175.746 174.700 0.152 0.000 1.015 277 T CA -0.023 62.165 62.100 0.147 0.000 0.908 277 T CB -0.252 68.656 68.868 0.067 0.000 1.054 277 T HN 0.443 nan 8.240 nan 0.000 0.567 278 S N 2.226 118.094 115.700 0.281 0.000 4.050 278 S HA -0.351 4.122 4.470 0.003 0.000 0.602 278 S C 1.879 176.521 174.600 0.069 0.000 2.030 278 S CA 3.070 61.375 58.200 0.175 0.000 4.208 278 S CB -1.706 61.514 63.200 0.033 0.000 0.290 278 S HN 1.155 nan 8.310 nan 0.000 0.615 279 T N 0.354 114.910 114.554 0.004 0.000 2.822 279 T HA 0.055 4.407 4.350 0.003 0.000 0.270 279 T C 1.755 176.440 174.700 -0.026 0.000 1.064 279 T CA 2.340 64.461 62.100 0.035 0.000 1.131 279 T CB -0.916 67.987 68.868 0.059 0.000 0.858 279 T HN 1.248 nan 8.240 nan 0.000 0.483 280 A N 1.014 123.800 122.820 -0.056 0.000 2.016 280 A HA 0.160 4.482 4.320 0.003 0.000 0.217 280 A C 2.620 180.136 177.584 -0.114 0.000 1.162 280 A CA 1.413 53.362 52.037 -0.146 0.000 0.662 280 A CB -1.065 17.876 19.000 -0.099 0.000 0.812 280 A HN 0.521 nan 8.150 nan 0.000 0.450 281 S N 0.242 115.959 115.700 0.029 0.000 2.380 281 S HA -0.237 4.235 4.470 0.003 0.000 0.229 281 S C 1.884 176.521 174.600 0.063 0.000 1.050 281 S CA 2.017 60.278 58.200 0.102 0.000 1.100 281 S CB -0.514 62.851 63.200 0.274 0.000 0.984 281 S HN 0.525 nan 8.310 nan 0.000 0.434 282 I N 2.738 123.355 120.570 0.078 0.000 2.179 282 I HA -0.101 4.071 4.170 0.003 0.000 0.242 282 I C -0.658 175.415 176.117 -0.073 0.000 1.088 282 I CA 1.217 62.577 61.300 0.099 0.000 1.357 282 I CB -1.295 36.894 38.000 0.316 0.000 1.051 282 I HN 0.378 nan 8.210 nan 0.000 0.409 283 P HA -0.152 nan 4.420 nan 0.000 0.218 283 P C 1.984 179.168 177.300 -0.194 0.000 1.149 283 P CA 1.480 64.255 63.100 -0.542 0.000 0.817 283 P CB 0.047 31.062 31.700 -1.141 0.000 0.785 284 L N -0.283 120.855 121.223 -0.142 0.000 2.005 284 L HA -0.133 4.210 4.340 0.003 0.000 0.207 284 L C 2.831 179.728 176.870 0.045 0.000 1.072 284 L CA 1.706 56.527 54.840 -0.032 0.000 0.744 284 L CB -1.167 40.886 42.059 -0.009 0.000 0.895 284 L HN -0.060 nan 8.230 nan 0.000 0.433 285 A N -0.165 122.688 122.820 0.054 0.000 1.908 285 A HA -0.202 4.120 4.320 0.003 0.000 0.218 285 A C 2.256 179.851 177.584 0.018 0.000 1.181 285 A CA 1.473 53.543 52.037 0.055 0.000 0.627 285 A CB -0.761 18.280 19.000 0.068 0.000 0.818 285 A HN 0.356 nan 8.150 nan 0.000 0.445 286 L N -0.585 120.646 121.223 0.013 0.000 1.989 286 L HA -0.249 4.093 4.340 0.003 0.000 0.211 286 L C 2.728 179.570 176.870 -0.047 0.000 1.071 286 L CA 2.141 56.963 54.840 -0.030 0.000 0.749 286 L CB -0.417 41.684 42.059 0.070 0.000 0.890 286 L HN 0.507 nan 8.230 nan 0.000 0.431 287 K N 0.301 120.712 120.400 0.018 0.000 2.009 287 K HA -0.247 4.075 4.320 0.003 0.000 0.210 287 K C 1.895 178.505 176.600 0.017 0.000 1.049 287 K CA 1.924 58.237 56.287 0.044 0.000 0.929 287 K CB -0.109 32.426 32.500 0.058 0.000 0.714 287 K HN 0.356 nan 8.250 nan 0.000 0.440 288 E N -0.102 120.112 120.200 0.023 0.000 2.070 288 E HA -0.225 4.127 4.350 0.003 0.000 0.197 288 E C 1.993 178.580 176.600 -0.022 0.000 1.004 288 E CA 1.265 57.675 56.400 0.016 0.000 0.805 288 E CB -0.182 29.537 29.700 0.032 0.000 0.744 288 E HN 0.468 nan 8.360 nan 0.000 0.451 289 A N 0.917 123.706 122.820 -0.052 0.000 1.933 289 A HA -0.138 4.184 4.320 0.003 0.000 0.218 289 A C 2.498 180.003 177.584 -0.131 0.000 1.175 289 A CA 1.152 53.133 52.037 -0.092 0.000 0.628 289 A CB -0.559 18.367 19.000 -0.122 0.000 0.814 289 A HN 0.119 nan 8.150 nan 0.000 0.444 290 V N 0.493 120.313 119.914 -0.157 0.000 2.358 290 V HA -0.204 3.918 4.120 0.003 0.000 0.246 290 V C 2.005 178.071 176.094 -0.046 0.000 1.047 290 V CA 2.241 64.453 62.300 -0.147 0.000 1.035 290 V CB -0.696 31.079 31.823 -0.079 0.000 0.658 290 V HN 0.483 nan 8.190 nan 0.000 0.452 291 D N 0.441 120.830 120.400 -0.018 0.000 2.224 291 D HA -0.021 4.621 4.640 0.003 0.000 0.205 291 D C 1.797 178.091 176.300 -0.010 0.000 0.965 291 D CA 1.330 55.330 54.000 -0.000 0.000 0.852 291 D CB -0.084 40.723 40.800 0.013 0.000 0.947 291 D HN 0.464 nan 8.370 nan 0.000 0.494 292 A N -0.348 122.458 122.820 -0.024 0.000 2.370 292 A HA 0.465 4.787 4.320 0.003 0.000 0.238 292 A C 1.651 179.219 177.584 -0.027 0.000 1.289 292 A CA 0.654 52.678 52.037 -0.023 0.000 0.885 292 A CB -0.371 18.613 19.000 -0.025 0.000 0.961 292 A HN 0.172 nan 8.150 nan 0.000 0.499 293 G N -0.017 108.764 108.800 -0.031 0.000 2.166 293 G HA2 -0.338 3.624 3.960 0.003 0.000 0.260 293 G HA3 -0.338 3.624 3.960 0.003 0.000 0.260 293 G C 0.989 175.860 174.900 -0.047 0.000 0.986 293 G CA 0.773 45.854 45.100 -0.031 0.000 0.683 293 G HN 0.613 nan 8.290 nan 0.000 0.527 294 R N -0.779 119.680 120.500 -0.068 0.000 2.275 294 R HA 0.335 4.677 4.340 0.003 0.000 0.199 294 R C 0.870 177.097 176.300 -0.123 0.000 0.989 294 R CA 0.737 56.791 56.100 -0.077 0.000 1.016 294 R CB 0.296 30.556 30.300 -0.067 0.000 0.918 294 R HN 0.506 nan 8.270 nan 0.000 0.473 295 I N 1.348 121.808 120.570 -0.183 0.000 2.499 295 I HA 0.348 4.520 4.170 0.003 0.000 0.288 295 I C -0.461 175.537 176.117 -0.199 0.000 1.048 295 I CA -0.951 60.180 61.300 -0.281 0.000 1.062 295 I CB 1.831 39.469 38.000 -0.603 0.000 1.238 295 I HN -0.124 nan 8.210 nan 0.000 0.426 296 R N 3.491 123.953 120.500 -0.064 0.000 2.854 296 R HA 0.359 4.701 4.340 0.003 0.000 0.271 296 R C -0.616 175.830 176.300 0.244 0.000 0.994 296 R CA -1.074 55.077 56.100 0.085 0.000 0.945 296 R CB 1.723 32.053 30.300 0.050 0.000 1.194 296 R HN 0.655 nan 8.270 nan 0.000 0.476 297 E N 0.224 120.608 120.200 0.307 0.000 2.652 297 E HA 0.032 4.384 4.350 0.003 0.000 0.255 297 E C 0.588 177.338 176.600 0.249 0.000 0.952 297 E CA 1.552 58.129 56.400 0.294 0.000 0.947 297 E CB 0.054 29.848 29.700 0.157 0.000 0.912 297 E HN 0.756 nan 8.360 nan 0.000 0.489 298 G N 4.056 113.027 108.800 0.286 0.000 2.254 298 G HA2 -0.219 3.743 3.960 0.003 0.000 0.225 298 G HA3 -0.219 3.743 3.960 0.003 0.000 0.225 298 G C -0.150 174.664 174.900 -0.144 0.000 1.003 298 G CA 0.073 45.210 45.100 0.061 0.000 0.622 298 G HN 0.666 nan 8.290 nan 0.000 0.507 299 D N 1.403 121.774 120.400 -0.049 0.000 2.372 299 D HA 0.391 5.033 4.640 0.003 0.000 0.243 299 D C 0.039 176.235 176.300 -0.174 0.000 1.121 299 D CA 0.136 54.030 54.000 -0.177 0.000 0.898 299 D CB 0.342 41.094 40.800 -0.080 0.000 1.202 299 D HN 0.357 nan 8.370 nan 0.000 0.428 300 H N 0.381 119.433 119.070 -0.031 0.000 2.517 300 H HA 0.355 4.913 4.556 0.004 0.000 0.317 300 H C -0.242 175.021 175.328 -0.108 0.000 1.080 300 H CA -0.430 55.582 56.048 -0.061 0.000 1.301 300 H CB 0.796 30.504 29.762 -0.090 0.000 1.425 300 H HN -0.047 nan 8.280 nan 0.000 0.471 301 V N 4.924 124.861 119.914 0.038 0.000 2.555 301 V HA 0.251 4.373 4.120 0.003 0.000 0.302 301 V C 0.013 176.073 176.094 -0.055 0.000 1.038 301 V CA -0.892 61.377 62.300 -0.052 0.000 0.887 301 V CB 2.559 34.391 31.823 0.015 0.000 0.991 301 V HN 0.510 nan 8.190 nan 0.000 0.434 302 L N 5.614 126.753 121.223 -0.140 0.000 2.322 302 L HA 0.704 5.046 4.340 0.003 0.000 0.281 302 L C -1.109 175.823 176.870 0.104 0.000 1.014 302 L CA -0.131 54.692 54.840 -0.028 0.000 0.815 302 L CB 1.190 43.215 42.059 -0.057 0.000 1.247 302 L HN 0.557 nan 8.230 nan 0.000 0.421 303 L N 6.006 127.329 121.223 0.167 0.000 2.346 303 L HA 0.821 5.163 4.340 0.003 0.000 0.274 303 L C -0.927 176.089 176.870 0.243 0.000 1.007 303 L CA -1.000 53.982 54.840 0.237 0.000 0.818 303 L CB 1.977 44.212 42.059 0.293 0.000 1.284 303 L HN 0.465 nan 8.230 nan 0.000 0.424 304 V N 1.454 121.528 119.914 0.267 0.000 2.924 304 V HA 0.707 4.829 4.120 0.003 0.000 0.300 304 V C -1.274 175.001 176.094 0.302 0.000 1.227 304 V CA 0.052 62.513 62.300 0.269 0.000 0.954 304 V CB 2.486 34.452 31.823 0.238 0.000 1.055 304 V HN 0.868 nan 8.190 nan 0.000 0.429 305 S N 5.273 121.158 115.700 0.309 0.000 2.579 305 S HA 0.957 5.429 4.470 0.003 0.000 0.272 305 S C -1.458 173.335 174.600 0.321 0.000 1.141 305 S CA -0.384 57.972 58.200 0.261 0.000 0.843 305 S CB 1.775 65.049 63.200 0.123 0.000 1.122 305 S HN 1.556 nan 8.310 nan 0.000 0.468 306 F N 0.193 120.262 119.950 0.199 0.000 2.601 306 F HA 0.977 5.506 4.527 0.004 0.000 0.309 306 F C 0.045 176.046 175.800 0.336 0.000 1.089 306 F CA -0.146 58.028 58.000 0.290 0.000 0.940 306 F CB 1.174 40.184 39.000 0.017 0.000 1.273 306 F HN 0.889 nan 8.300 nan 0.000 0.450 307 G N 0.247 109.325 108.800 0.463 0.000 2.510 307 G HA2 0.607 4.569 3.960 0.003 0.000 0.277 307 G HA3 0.607 4.569 3.960 0.003 0.000 0.277 307 G C -1.609 173.415 174.900 0.207 0.000 1.223 307 G CA -0.422 44.789 45.100 0.185 0.000 0.887 307 G HN 1.164 nan 8.290 nan 0.000 0.485 308 A N -0.764 122.099 122.820 0.072 0.000 2.520 308 A HA 0.623 4.945 4.320 0.003 0.000 0.245 308 A C 1.206 178.802 177.584 0.021 0.000 1.072 308 A CA 1.710 53.774 52.037 0.044 0.000 0.761 308 A CB 0.001 19.015 19.000 0.023 0.000 1.004 308 A HN 2.552 nan 8.150 nan 0.000 0.499 309 G N 1.442 110.255 108.800 0.021 0.000 4.399 309 G HA2 0.034 3.996 3.960 0.003 0.000 0.158 309 G HA3 0.034 3.996 3.960 0.003 0.000 0.158 309 G C 0.028 174.937 174.900 0.016 0.000 1.911 309 G CA -0.228 44.877 45.100 0.009 0.000 0.926 309 G HN 0.691 nan 8.290 nan 0.000 0.292 310 L N 2.321 123.543 121.223 -0.002 0.000 2.452 310 L HA 0.590 4.932 4.340 0.003 0.000 0.267 310 L C 0.146 177.103 176.870 0.144 0.000 1.188 310 L CA 0.151 54.973 54.840 -0.029 0.000 0.821 310 L CB 1.275 43.096 42.059 -0.396 0.000 1.102 310 L HN 0.301 nan 8.230 nan 0.000 0.470 311 T N -0.019 114.702 114.554 0.279 0.000 2.900 311 T HA 0.644 4.996 4.350 0.003 0.000 0.295 311 T C -1.270 173.801 174.700 0.619 0.000 1.044 311 T CA -0.584 61.643 62.100 0.212 0.000 0.995 311 T CB 1.556 70.407 68.868 -0.030 0.000 1.072 311 T HN 0.653 nan 8.240 nan 0.000 0.473 312 W N 0.266 121.807 121.300 0.402 0.000 3.167 312 W HA 0.872 5.534 4.660 0.003 0.000 0.324 312 W C -1.602 175.116 176.519 0.332 0.000 1.230 312 W CA -1.393 56.167 57.345 0.358 0.000 1.184 312 W CB 0.880 30.522 29.460 0.303 0.000 1.414 312 W HN 0.930 nan 8.180 nan 0.000 0.551 313 A N 1.503 124.607 122.820 0.472 0.000 2.589 313 A HA 0.959 5.281 4.320 0.003 0.000 0.296 313 A C -1.580 176.188 177.584 0.307 0.000 1.062 313 A CA -0.373 51.860 52.037 0.327 0.000 0.686 313 A CB 1.047 20.229 19.000 0.303 0.000 1.282 313 A HN 2.014 nan 8.150 nan 0.000 0.404 314 A N 0.071 123.043 122.820 0.253 0.000 2.539 314 A HA 1.074 5.396 4.320 0.003 0.000 0.296 314 A C -0.453 177.232 177.584 0.167 0.000 1.073 314 A CA -0.038 52.129 52.037 0.216 0.000 0.700 314 A CB 1.483 20.601 19.000 0.195 0.000 1.296 314 A HN 2.706 nan 8.150 nan 0.000 0.405 315 A N 0.171 123.063 122.820 0.120 0.000 2.589 315 A HA 0.695 5.017 4.320 0.003 0.000 0.296 315 A C -1.606 175.970 177.584 -0.013 0.000 1.062 315 A CA -0.402 51.623 52.037 -0.021 0.000 0.686 315 A CB 1.325 20.314 19.000 -0.018 0.000 1.282 315 A HN 1.520 nan 8.150 nan 0.000 0.404 316 V N 1.984 121.833 119.914 -0.109 0.000 2.409 316 V HA 0.623 4.745 4.120 0.003 0.000 0.291 316 V C -0.942 175.090 176.094 -0.103 0.000 1.020 316 V CA -0.423 61.832 62.300 -0.076 0.000 0.848 316 V CB 1.258 33.021 31.823 -0.099 0.000 0.990 316 V HN 0.883 nan 8.190 nan 0.000 0.430 317 L N 4.881 126.061 121.223 -0.073 0.000 2.381 317 L HA 0.670 5.012 4.340 0.003 0.000 0.274 317 L C 0.039 176.899 176.870 -0.016 0.000 0.988 317 L CA 0.304 55.029 54.840 -0.191 0.000 0.824 317 L CB 2.263 44.158 42.059 -0.274 0.000 1.263 317 L HN 0.602 nan 8.230 nan 0.000 0.410 318 T N 5.452 119.994 114.554 -0.020 0.000 2.727 318 T HA 0.143 4.495 4.350 0.003 0.000 0.298 318 T C -0.312 174.454 174.700 0.110 0.000 0.942 318 T CA -0.022 62.153 62.100 0.124 0.000 0.997 318 T CB 0.022 68.957 68.868 0.111 0.000 0.917 318 T HN 0.523 nan 8.240 nan 0.000 0.487 319 W N 3.350 124.637 121.300 -0.022 0.000 2.187 319 W HA 0.297 4.957 4.660 0.000 0.000 0.348 319 W C 1.018 177.579 176.519 0.070 0.000 1.282 319 W CA 1.767 59.106 57.345 -0.010 0.000 1.271 319 W CB 0.152 29.601 29.460 -0.017 0.000 1.170 319 W HN 1.033 nan 8.180 nan 0.000 0.583 320 G N 1.741 110.063 108.800 -0.797 0.000 2.512 320 G HA2 0.040 4.002 3.960 0.003 0.000 0.254 320 G HA3 0.040 4.002 3.960 0.003 0.000 0.254 320 G C 0.677 175.294 174.900 -0.472 0.000 1.199 320 G CA 0.922 45.722 45.100 -0.501 0.000 0.941 320 G HN 1.902 nan 8.290 nan 0.000 0.569 321 G N -1.301 107.078 108.800 -0.701 0.000 2.179 321 G HA2 0.227 4.189 3.960 0.003 0.000 0.260 321 G HA3 0.227 4.189 3.960 0.003 0.000 0.260 321 G C 1.274 175.889 174.900 -0.475 0.000 0.977 321 G CA 1.320 45.847 45.100 -0.956 0.000 0.641 321 G HN 2.553 nan 8.290 nan 0.000 0.533 322 A N 0.000 122.605 122.820 -0.359 0.000 2.254 322 A HA 0.000 4.322 4.320 0.003 0.000 0.244 322 A CA 0.000 51.896 52.037 -0.235 0.000 0.836 322 A CB 0.000 18.876 19.000 -0.207 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486