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 3epp_1_B DATA FIRST_RESID 5 DATA SEQUENCE RIFYLRNFNN WMKSVLIGEF LEKVRQKKKR DITVLDLGCG KGGDLLKWKK DATA SEQUENCE GRINKLVCTD IADVSVKQCQ QRYEDMKNRX XXXYIFSAEF ITADSSKELL DATA SEQUENCE IDKFRDPQMC FDICSCQFVC HYSFESYEQA DMMLRNACER LSPGGYFIGT DATA SEQUENCE TPNSFELIRR LEASETESFG NEIYTVKFQK KGDYPLFGCK YDFNLEXXXD DATA SEQUENCE VPEFLVYFPL LNEMAKKYNM KLVYKKTFLE FYEEKIKNNE NKMLLKRMQX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXLPLGTLS KSEWEATSIY DATA SEQUENCE LVFAFEKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.301 176.300 0.001 0.000 0.893 5 R CA 0.000 56.109 56.100 0.016 0.000 0.921 5 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 6 I N 0.521 121.079 120.570 -0.019 0.000 2.423 6 I HA 0.198 1.235 4.170 -5.222 0.000 0.254 6 I C 2.679 178.779 176.117 -0.028 0.000 1.151 6 I CA 3.277 64.572 61.300 -0.008 0.000 1.421 6 I CB -1.816 36.180 38.000 -0.007 0.000 1.079 6 I HN 1.743 nan 8.210 nan 0.000 0.431 7 F N -0.612 119.273 119.950 -0.108 0.000 2.075 7 F HA -0.216 1.178 4.527 -5.222 0.000 0.297 7 F C 2.417 178.163 175.800 -0.091 0.000 1.113 7 F CA 2.105 60.007 58.000 -0.163 0.000 1.218 7 F CB -1.677 37.119 39.000 -0.339 0.000 0.984 7 F HN 0.490 nan 8.300 nan 0.000 0.472 8 Y N -0.851 119.434 120.300 -0.024 0.000 2.242 8 Y HA -0.062 1.355 4.550 -5.223 0.000 0.291 8 Y C 2.461 178.343 175.900 -0.030 0.000 1.137 8 Y CA 1.208 59.281 58.100 -0.045 0.000 1.181 8 Y CB -0.376 38.026 38.460 -0.097 0.000 0.989 8 Y HN 0.329 nan 8.280 nan 0.000 0.527 9 L N 0.321 121.612 121.223 0.115 0.000 1.994 9 L HA -0.215 0.992 4.340 -5.222 0.000 0.208 9 L C 2.759 179.724 176.870 0.158 0.000 1.071 9 L CA 1.804 56.695 54.840 0.086 0.000 0.745 9 L CB -0.874 41.208 42.059 0.038 0.000 0.892 9 L HN 0.002 nan 8.230 nan 0.000 0.431 10 R N -0.100 120.459 120.500 0.099 0.000 2.096 10 R HA -0.188 1.019 4.340 -5.222 0.000 0.240 10 R C 2.158 178.532 176.300 0.123 0.000 1.139 10 R CA 1.949 58.099 56.100 0.083 0.000 0.952 10 R CB -1.553 28.769 30.300 0.037 0.000 0.854 10 R HN 0.706 nan 8.270 nan 0.000 0.436 11 N N -0.383 118.397 118.700 0.135 0.000 2.166 11 N HA -0.093 1.514 4.740 -5.222 0.000 0.186 11 N C 1.514 177.151 175.510 0.212 0.000 1.019 11 N CA 1.782 54.923 53.050 0.152 0.000 0.856 11 N CB -0.585 37.987 38.487 0.141 0.000 0.993 11 N HN 0.448 nan 8.380 nan 0.000 0.426 12 F N 2.551 122.557 119.950 0.093 0.000 2.046 12 F HA -0.165 1.227 4.527 -5.225 0.000 0.297 12 F C 2.021 177.984 175.800 0.271 0.000 1.123 12 F CA 1.404 59.479 58.000 0.126 0.000 1.199 12 F CB -0.405 38.586 39.000 -0.015 0.000 0.972 12 F HN -0.020 nan 8.300 nan 0.000 0.474 13 N N 0.749 119.675 118.700 0.376 0.000 2.094 13 N HA -0.250 1.357 4.740 -5.222 0.000 0.191 13 N C 1.620 177.264 175.510 0.223 0.000 1.023 13 N CA 1.488 54.745 53.050 0.345 0.000 0.857 13 N CB -0.951 37.697 38.487 0.270 0.000 1.013 13 N HN 0.338 nan 8.380 nan 0.000 0.426 14 N N 0.021 118.824 118.700 0.170 0.000 2.166 14 N HA -0.159 1.448 4.740 -5.222 0.000 0.186 14 N C 1.517 177.071 175.510 0.073 0.000 1.019 14 N CA 0.916 54.041 53.050 0.124 0.000 0.856 14 N CB -0.370 38.183 38.487 0.111 0.000 0.993 14 N HN 0.423 nan 8.380 nan 0.000 0.426 15 W N 0.562 121.787 121.300 -0.124 0.000 2.388 15 W HA -0.009 1.518 4.660 -5.221 0.000 0.294 15 W C 1.932 178.302 176.519 -0.247 0.000 1.212 15 W CA 0.965 58.197 57.345 -0.187 0.000 1.271 15 W CB -0.124 29.202 29.460 -0.223 0.000 1.126 15 W HN -0.037 nan 8.180 nan 0.000 0.535 16 M N 1.051 120.461 119.600 -0.316 0.000 2.065 16 M HA -0.234 1.113 4.480 -5.222 0.000 0.259 16 M C 1.975 178.047 176.300 -0.379 0.000 1.071 16 M CA 1.946 56.932 55.300 -0.524 0.000 1.109 16 M CB -1.634 30.577 32.600 -0.649 0.000 1.313 16 M HN 0.027 nan 8.290 nan 0.000 0.408 17 K N -0.506 119.761 120.400 -0.223 0.000 2.127 17 K HA -0.180 1.007 4.320 -5.222 0.000 0.208 17 K C 2.320 178.768 176.600 -0.252 0.000 1.047 17 K CA 1.816 57.983 56.287 -0.200 0.000 0.927 17 K CB -0.306 32.140 32.500 -0.089 0.000 0.716 17 K HN 0.250 nan 8.250 nan 0.000 0.450 18 S N 0.364 115.889 115.700 -0.292 0.000 2.357 18 S HA -0.086 1.251 4.470 -5.222 0.000 0.221 18 S C 1.971 176.359 174.600 -0.353 0.000 1.031 18 S CA 0.994 59.010 58.200 -0.306 0.000 0.982 18 S CB -0.033 63.017 63.200 -0.250 0.000 0.853 18 S HN 0.085 nan 8.310 nan 0.000 0.458 19 V N 2.188 121.783 119.914 -0.531 0.000 2.515 19 V HA -0.060 0.927 4.120 -5.222 0.000 0.250 19 V C 2.356 178.341 176.094 -0.182 0.000 1.058 19 V CA 1.469 63.479 62.300 -0.483 0.000 1.064 19 V CB -0.699 30.595 31.823 -0.882 0.000 0.675 19 V HN 0.455 nan 8.190 nan 0.000 0.461 20 L N 0.144 121.340 121.223 -0.044 0.000 1.994 20 L HA -0.110 1.097 4.340 -5.222 0.000 0.208 20 L C 2.180 179.101 176.870 0.085 0.000 1.071 20 L CA 1.938 56.851 54.840 0.121 0.000 0.745 20 L CB -0.464 41.545 42.059 -0.085 0.000 0.892 20 L HN 0.180 nan 8.230 nan 0.000 0.431 21 I N -0.251 120.268 120.570 -0.085 0.000 2.163 21 I HA -0.254 0.783 4.170 -5.222 0.000 0.243 21 I C 2.504 178.598 176.117 -0.039 0.000 1.085 21 I CA 1.598 62.835 61.300 -0.106 0.000 1.347 21 I CB -1.091 36.666 38.000 -0.405 0.000 1.044 21 I HN 0.434 nan 8.210 nan 0.000 0.408 22 G N -0.021 108.715 108.800 -0.108 0.000 2.469 22 G HA2 -0.344 0.483 3.960 -5.222 0.000 0.219 22 G HA3 -0.344 0.483 3.960 -5.222 0.000 0.219 22 G C 1.540 176.404 174.900 -0.060 0.000 1.150 22 G CA 1.160 46.207 45.100 -0.088 0.000 0.763 22 G HN 0.526 nan 8.290 nan 0.000 0.561 23 E N -0.528 119.634 120.200 -0.063 0.000 2.077 23 E HA -0.093 1.124 4.350 -5.222 0.000 0.193 23 E C 2.003 178.417 176.600 -0.310 0.000 0.989 23 E CA 0.720 57.017 56.400 -0.171 0.000 0.800 23 E CB -0.250 29.356 29.700 -0.157 0.000 0.746 23 E HN 0.490 nan 8.360 nan 0.000 0.452 24 F N 0.457 120.335 119.950 -0.121 0.000 2.512 24 F HA 0.064 1.464 4.527 -5.213 0.000 0.296 24 F C 1.996 177.758 175.800 -0.062 0.000 1.110 24 F CA 0.379 58.260 58.000 -0.199 0.000 1.446 24 F CB 0.067 38.905 39.000 -0.271 0.000 1.092 24 F HN 0.025 nan 8.300 nan 0.000 0.554 25 L N 0.269 121.572 121.223 0.133 0.000 2.017 25 L HA -0.203 1.004 4.340 -5.222 0.000 0.208 25 L C 2.940 179.847 176.870 0.061 0.000 1.073 25 L CA 1.823 56.743 54.840 0.133 0.000 0.745 25 L CB -1.220 40.918 42.059 0.133 0.000 0.894 25 L HN 0.262 nan 8.230 nan 0.000 0.432 26 E N 0.787 120.982 120.200 -0.009 0.000 2.085 26 E HA -0.284 0.933 4.350 -5.222 0.000 0.194 26 E C 2.111 178.690 176.600 -0.035 0.000 0.994 26 E CA 1.776 58.157 56.400 -0.032 0.000 0.801 26 E CB -0.584 29.073 29.700 -0.071 0.000 0.743 26 E HN 0.501 nan 8.360 nan 0.000 0.453 27 K N -0.239 120.101 120.400 -0.100 0.000 2.147 27 K HA -0.023 1.164 4.320 -5.222 0.000 0.205 27 K C 2.302 178.972 176.600 0.117 0.000 1.049 27 K CA 1.114 57.356 56.287 -0.075 0.000 0.936 27 K CB -0.119 32.188 32.500 -0.322 0.000 0.722 27 K HN 0.283 nan 8.250 nan 0.000 0.446 28 V N 1.262 121.282 119.914 0.178 0.000 2.427 28 V HA -0.217 0.770 4.120 -5.222 0.000 0.248 28 V C 2.143 178.312 176.094 0.126 0.000 1.051 28 V CA 1.604 64.039 62.300 0.226 0.000 1.048 28 V CB -0.414 31.552 31.823 0.238 0.000 0.666 28 V HN 0.272 nan 8.190 nan 0.000 0.456 29 R N -0.468 120.083 120.500 0.084 0.000 2.090 29 R HA -0.120 1.087 4.340 -5.222 0.000 0.228 29 R C 2.483 178.808 176.300 0.041 0.000 1.110 29 R CA 1.210 57.343 56.100 0.054 0.000 0.973 29 R CB -0.363 29.961 30.300 0.040 0.000 0.869 29 R HN 0.509 nan 8.270 nan 0.000 0.440 30 Q N 0.740 120.562 119.800 0.037 0.000 2.226 30 Q HA -0.092 1.115 4.340 -5.222 0.000 0.204 30 Q C 1.627 177.653 176.000 0.043 0.000 0.975 30 Q CA 1.217 57.038 55.803 0.030 0.000 0.866 30 Q CB -0.213 28.536 28.738 0.017 0.000 0.915 30 Q HN 0.444 nan 8.270 nan 0.000 0.440 31 K N 0.038 120.478 120.400 0.066 0.000 2.555 31 K HA 0.074 1.261 4.320 -5.222 0.000 0.193 31 K C 1.160 177.786 176.600 0.045 0.000 1.032 31 K CA 0.748 57.073 56.287 0.063 0.000 1.004 31 K CB -0.154 32.398 32.500 0.088 0.000 0.804 31 K HN 0.337 nan 8.250 nan 0.000 0.496 32 K N -1.336 119.087 120.400 0.038 0.000 3.339 32 K HA -0.206 0.981 4.320 -5.222 0.000 0.299 32 K C 0.026 176.641 176.600 0.025 0.000 1.270 32 K CA 1.726 58.028 56.287 0.026 0.000 0.875 32 K CB -2.996 29.516 32.500 0.019 0.000 1.298 32 K HN 0.504 nan 8.250 nan 0.000 0.485 33 K N -0.146 120.275 120.400 0.035 0.000 2.276 33 K HA 0.796 1.983 4.320 -5.222 0.000 0.283 33 K C 1.431 178.048 176.600 0.028 0.000 1.044 33 K CA 0.704 57.010 56.287 0.032 0.000 0.944 33 K CB 0.739 33.267 32.500 0.046 0.000 1.012 33 K HN 1.498 nan 8.250 nan 0.000 0.472 34 R N 1.023 121.532 120.500 0.014 0.000 2.142 34 R HA 0.271 1.478 4.340 -5.222 0.000 0.204 34 R C 1.321 177.624 176.300 0.006 0.000 1.059 34 R CA 1.296 57.400 56.100 0.007 0.000 1.055 34 R CB -1.107 29.188 30.300 -0.008 0.000 0.976 34 R HN 1.046 nan 8.270 nan 0.000 0.483 35 D N 0.904 121.305 120.400 0.002 0.000 2.339 35 D HA 0.608 2.114 4.640 -5.222 0.000 0.241 35 D C -0.393 175.913 176.300 0.010 0.000 1.183 35 D CA -0.350 53.651 54.000 0.002 0.000 0.859 35 D CB 0.316 41.111 40.800 -0.009 0.000 1.067 35 D HN 0.468 nan 8.370 nan 0.000 0.484 36 I N 1.878 122.461 120.570 0.022 0.000 2.362 36 I HA 0.336 1.373 4.170 -5.222 0.000 0.289 36 I C 0.078 176.182 176.117 -0.021 0.000 0.994 36 I CA -0.575 60.735 61.300 0.017 0.000 1.158 36 I CB 2.290 40.319 38.000 0.047 0.000 1.315 36 I HN 0.287 nan 8.210 nan 0.000 0.451 37 T N 5.700 120.230 114.554 -0.041 0.000 2.797 37 T HA 0.607 1.824 4.350 -5.222 0.000 0.279 37 T C -0.310 174.378 174.700 -0.020 0.000 0.991 37 T CA -0.506 61.553 62.100 -0.068 0.000 0.979 37 T CB 1.952 70.738 68.868 -0.137 0.000 0.943 37 T HN 0.188 nan 8.240 nan 0.000 0.444 38 V N 3.722 123.574 119.914 -0.105 0.000 2.709 38 V HA 0.519 1.506 4.120 -5.222 0.000 0.308 38 V C -0.879 174.996 176.094 -0.365 0.000 1.062 38 V CA -0.966 61.146 62.300 -0.314 0.000 0.901 38 V CB 2.083 33.361 31.823 -0.908 0.000 1.003 38 V HN 0.703 nan 8.190 nan 0.000 0.425 39 L N 3.502 124.358 121.223 -0.612 0.000 2.265 39 L HA 0.608 1.815 4.340 -5.222 0.000 0.289 39 L C -0.372 176.221 176.870 -0.461 0.000 1.033 39 L CA 0.225 54.570 54.840 -0.825 0.000 0.814 39 L CB 1.161 42.381 42.059 -1.399 0.000 1.203 39 L HN 0.624 nan 8.230 nan 0.000 0.423 40 D N 4.785 124.976 120.400 -0.348 0.000 2.479 40 D HA 0.182 1.689 4.640 -5.222 0.000 0.218 40 D C -0.993 175.280 176.300 -0.045 0.000 1.131 40 D CA -0.268 53.666 54.000 -0.110 0.000 0.916 40 D CB 0.596 41.390 40.800 -0.009 0.000 1.022 40 D HN 0.386 nan 8.370 nan 0.000 0.515 41 L N 3.008 124.224 121.223 -0.012 0.000 2.260 41 L HA 0.500 1.707 4.340 -5.222 0.000 0.289 41 L C 0.883 177.802 176.870 0.082 0.000 1.057 41 L CA 0.253 55.101 54.840 0.013 0.000 0.811 41 L CB 0.839 42.901 42.059 0.005 0.000 1.184 41 L HN 0.566 nan 8.230 nan 0.000 0.429 42 G N 3.517 112.363 108.800 0.077 0.000 2.401 42 G HA2 -0.270 0.557 3.960 -5.222 0.000 0.283 42 G HA3 -0.270 0.557 3.960 -5.222 0.000 0.283 42 G C 0.769 175.744 174.900 0.125 0.000 1.117 42 G CA 0.180 45.340 45.100 0.101 0.000 1.051 42 G HN 1.256 nan 8.290 nan 0.000 0.510 43 C N -0.474 118.897 119.300 0.118 0.000 2.514 43 C HA 0.593 1.920 4.460 -5.222 0.000 0.271 43 C C 2.405 177.490 174.990 0.158 0.000 1.399 43 C CA 0.656 59.764 59.018 0.150 0.000 1.765 43 C CB -1.069 26.763 27.740 0.153 0.000 1.893 43 C HN 2.546 nan 8.230 nan 0.000 0.531 44 G N 1.669 110.547 108.800 0.130 0.000 2.547 44 G HA2 -0.218 0.609 3.960 -5.222 0.000 0.271 44 G HA3 -0.218 0.609 3.960 -5.222 0.000 0.271 44 G C 0.234 175.205 174.900 0.119 0.000 1.209 44 G CA 0.403 45.572 45.100 0.115 0.000 0.959 44 G HN 0.525 nan 8.290 nan 0.000 0.563 45 K N 1.878 122.344 120.400 0.110 0.000 2.500 45 K HA 0.399 1.586 4.320 -5.222 0.000 0.206 45 K C 1.292 177.973 176.600 0.135 0.000 1.034 45 K CA 0.809 57.158 56.287 0.105 0.000 1.179 45 K CB 0.316 32.861 32.500 0.074 0.000 0.884 45 K HN 2.225 nan 8.250 nan 0.000 0.493 46 G N 1.071 109.975 108.800 0.174 0.000 2.207 46 G HA2 -0.211 0.616 3.960 -5.222 0.000 0.216 46 G HA3 -0.211 0.616 3.960 -5.222 0.000 0.216 46 G C 0.739 175.751 174.900 0.186 0.000 1.053 46 G CA -0.119 45.113 45.100 0.220 0.000 0.764 46 G HN 0.425 nan 8.290 nan 0.000 0.495 47 G N -0.600 108.291 108.800 0.151 0.000 2.598 47 G HA2 0.203 1.030 3.960 -5.222 0.000 0.215 47 G HA3 0.203 1.030 3.960 -5.222 0.000 0.215 47 G C 0.903 175.849 174.900 0.078 0.000 1.131 47 G CA 1.390 46.557 45.100 0.111 0.000 0.785 47 G HN 0.451 nan 8.290 nan 0.000 0.539 48 D N -0.412 120.043 120.400 0.092 0.000 2.433 48 D HA 0.160 1.667 4.640 -5.222 0.000 0.211 48 D C 2.418 178.694 176.300 -0.040 0.000 1.114 48 D CA -0.302 53.661 54.000 -0.061 0.000 0.837 48 D CB 0.418 41.167 40.800 -0.085 0.000 0.984 48 D HN 0.205 nan 8.370 nan 0.000 0.505 49 L N 0.198 121.557 121.223 0.227 0.000 2.021 49 L HA -0.218 0.989 4.340 -5.222 0.000 0.215 49 L C 2.098 179.164 176.870 0.326 0.000 1.074 49 L CA 0.967 56.055 54.840 0.412 0.000 0.760 49 L CB -0.249 42.071 42.059 0.435 0.000 0.889 49 L HN 0.116 nan 8.230 nan 0.000 0.433 50 L N -0.516 120.813 121.223 0.176 0.000 2.362 50 L HA -0.168 1.038 4.340 -5.222 0.000 0.219 50 L C 2.327 179.217 176.870 0.034 0.000 1.134 50 L CA 1.623 56.540 54.840 0.128 0.000 0.807 50 L CB -0.456 41.652 42.059 0.082 0.000 0.927 50 L HN 0.159 nan 8.230 nan 0.000 0.447 51 K N -2.100 118.218 120.400 -0.136 0.000 2.067 51 K HA -0.112 1.075 4.320 -5.222 0.000 0.203 51 K C 1.998 178.434 176.600 -0.273 0.000 1.048 51 K CA 1.512 57.617 56.287 -0.303 0.000 0.954 51 K CB -0.393 31.776 32.500 -0.552 0.000 0.737 51 K HN 0.288 nan 8.250 nan 0.000 0.444 52 W N 2.272 123.552 121.300 -0.032 0.000 2.342 52 W HA -0.141 1.383 4.660 -5.228 0.000 0.297 52 W C 2.290 178.780 176.519 -0.048 0.000 1.213 52 W CA 0.485 57.731 57.345 -0.165 0.000 1.251 52 W CB -0.056 29.133 29.460 -0.451 0.000 1.136 52 W HN 0.068 nan 8.180 nan 0.000 0.526 53 K N 1.207 121.831 120.400 0.373 0.000 2.097 53 K HA -0.199 0.988 4.320 -5.222 0.000 0.205 53 K C 2.143 178.897 176.600 0.257 0.000 1.050 53 K CA 1.187 57.747 56.287 0.454 0.000 0.938 53 K CB -0.235 32.529 32.500 0.440 0.000 0.718 53 K HN -0.028 nan 8.250 nan 0.000 0.442 54 K N -0.240 120.250 120.400 0.149 0.000 2.097 54 K HA -0.085 1.102 4.320 -5.222 0.000 0.205 54 K C 1.823 178.479 176.600 0.093 0.000 1.050 54 K CA 1.442 57.782 56.287 0.089 0.000 0.938 54 K CB -0.117 32.397 32.500 0.023 0.000 0.718 54 K HN 0.289 nan 8.250 nan 0.000 0.442 55 G N 0.673 109.538 108.800 0.109 0.000 2.598 55 G HA2 -0.159 0.668 3.960 -5.222 0.000 0.215 55 G HA3 -0.159 0.668 3.960 -5.222 0.000 0.215 55 G C -0.107 174.890 174.900 0.162 0.000 1.131 55 G CA -0.060 45.120 45.100 0.133 0.000 0.785 55 G HN 0.413 nan 8.290 nan 0.000 0.539 56 R N -0.389 120.233 120.500 0.204 0.000 3.188 56 R HA -0.190 1.017 4.340 -5.222 0.000 0.247 56 R C 0.472 176.902 176.300 0.216 0.000 0.918 56 R CA 0.559 56.801 56.100 0.238 0.000 0.629 56 R CB -2.294 28.108 30.300 0.170 0.000 1.087 56 R HN 0.701 nan 8.270 nan 0.000 0.462 57 I N -3.037 117.659 120.570 0.210 0.000 3.156 57 I HA 0.189 1.226 4.170 -5.222 0.000 0.306 57 I C 0.994 177.249 176.117 0.230 0.000 1.048 57 I CA -0.379 60.997 61.300 0.127 0.000 1.207 57 I CB 0.828 38.813 38.000 -0.025 0.000 1.456 57 I HN -0.033 nan 8.210 nan 0.000 0.616 58 N N 0.675 119.472 118.700 0.161 0.000 2.482 58 N HA 0.203 1.810 4.740 -5.222 0.000 0.179 58 N C -0.218 175.435 175.510 0.239 0.000 1.039 58 N CA 0.781 53.986 53.050 0.259 0.000 0.884 58 N CB 0.159 38.730 38.487 0.141 0.000 1.113 58 N HN 0.732 nan 8.380 nan 0.000 0.440 59 K N 0.518 120.964 120.400 0.077 0.000 2.468 59 K HA 0.668 1.855 4.320 -5.222 0.000 0.252 59 K C -1.887 174.634 176.600 -0.130 0.000 0.932 59 K CA -0.725 55.572 56.287 0.018 0.000 0.794 59 K CB 1.249 33.720 32.500 -0.048 0.000 1.241 59 K HN 0.068 nan 8.250 nan 0.000 0.428 60 L N 1.413 122.541 121.223 -0.158 0.000 2.365 60 L HA 0.778 1.985 4.340 -5.222 0.000 0.273 60 L C -0.972 175.706 176.870 -0.320 0.000 1.000 60 L CA -0.914 53.715 54.840 -0.351 0.000 0.819 60 L CB 2.393 44.160 42.059 -0.486 0.000 1.284 60 L HN 0.468 nan 8.230 nan 0.000 0.418 61 V N 3.678 123.405 119.914 -0.311 0.000 2.417 61 V HA 0.423 1.410 4.120 -5.222 0.000 0.291 61 V C -0.685 175.214 176.094 -0.324 0.000 1.024 61 V CA -0.526 61.584 62.300 -0.316 0.000 0.861 61 V CB 1.454 33.150 31.823 -0.212 0.000 0.985 61 V HN 0.861 nan 8.190 nan 0.000 0.436 62 C N 3.775 122.869 119.300 -0.342 0.000 2.298 62 C HA 0.762 2.089 4.460 -5.222 0.000 0.323 62 C C 0.563 175.529 174.990 -0.039 0.000 1.284 62 C CA -0.408 58.517 59.018 -0.156 0.000 1.577 62 C CB 0.838 28.536 27.740 -0.070 0.000 2.249 62 C HN 0.926 nan 8.230 nan 0.000 0.497 63 T N 1.812 116.373 114.554 0.012 0.000 2.900 63 T HA 0.653 1.870 4.350 -5.222 0.000 0.295 63 T C -1.524 173.216 174.700 0.065 0.000 1.044 63 T CA -0.126 62.007 62.100 0.055 0.000 0.995 63 T CB 1.770 70.668 68.868 0.050 0.000 1.072 63 T HN 0.830 nan 8.240 nan 0.000 0.473 64 D N 1.647 122.088 120.400 0.069 0.000 2.596 64 D HA 0.410 1.917 4.640 -5.222 0.000 0.262 64 D C 0.654 176.973 176.300 0.032 0.000 1.210 64 D CA -0.669 53.363 54.000 0.054 0.000 0.873 64 D CB 1.614 42.455 40.800 0.069 0.000 1.408 64 D HN 0.450 nan 8.370 nan 0.000 0.441 65 I N 0.542 121.119 120.570 0.012 0.000 2.852 65 I HA 0.303 1.340 4.170 -5.222 0.000 0.264 65 I C 0.277 176.394 176.117 -0.000 0.000 1.179 65 I CA 0.358 61.656 61.300 -0.002 0.000 1.480 65 I CB 0.110 38.097 38.000 -0.021 0.000 1.111 65 I HN 0.402 nan 8.210 nan 0.000 0.441 66 A N 0.970 123.792 122.820 0.002 0.000 2.415 66 A HA 0.062 1.249 4.320 -5.222 0.000 0.309 66 A C 0.800 178.397 177.584 0.020 0.000 1.356 66 A CA -0.216 51.824 52.037 0.004 0.000 0.998 66 A CB 0.211 19.210 19.000 -0.003 0.000 1.145 66 A HN 0.430 nan 8.150 nan 0.000 0.545 67 D N 2.499 122.910 120.400 0.018 0.000 2.157 67 D HA -0.199 1.308 4.640 -5.222 0.000 0.191 67 D C 1.595 177.908 176.300 0.022 0.000 1.004 67 D CA 2.226 56.240 54.000 0.024 0.000 0.854 67 D CB 0.111 40.921 40.800 0.016 0.000 0.936 67 D HN 0.265 nan 8.370 nan 0.000 0.446 68 V N -0.205 119.718 119.914 0.015 0.000 2.324 68 V HA -0.254 0.733 4.120 -5.222 0.000 0.250 68 V C 2.510 178.616 176.094 0.019 0.000 1.060 68 V CA 2.113 64.421 62.300 0.012 0.000 1.042 68 V CB -0.449 31.378 31.823 0.008 0.000 0.650 68 V HN 0.241 nan 8.190 nan 0.000 0.450 69 S N -0.645 115.073 115.700 0.029 0.000 2.414 69 S HA -0.086 1.251 4.470 -5.222 0.000 0.227 69 S C 1.949 176.589 174.600 0.067 0.000 1.022 69 S CA 1.140 59.368 58.200 0.046 0.000 0.958 69 S CB 0.120 63.350 63.200 0.050 0.000 0.797 69 S HN 0.421 nan 8.310 nan 0.000 0.493 70 V N 2.434 122.392 119.914 0.074 0.000 2.332 70 V HA -0.207 0.780 4.120 -5.222 0.000 0.248 70 V C 2.903 179.015 176.094 0.030 0.000 1.055 70 V CA 2.230 64.594 62.300 0.107 0.000 1.038 70 V CB -1.371 30.524 31.823 0.121 0.000 0.651 70 V HN 0.649 nan 8.190 nan 0.000 0.450 71 K N -0.011 120.389 120.400 -0.000 0.000 2.025 71 K HA -0.222 0.965 4.320 -5.222 0.000 0.207 71 K C 2.012 178.574 176.600 -0.064 0.000 1.049 71 K CA 1.721 57.978 56.287 -0.049 0.000 0.933 71 K CB -0.886 31.598 32.500 -0.026 0.000 0.714 71 K HN 0.693 nan 8.250 nan 0.000 0.438 72 Q N -0.302 119.486 119.800 -0.020 0.000 2.061 72 Q HA -0.174 1.033 4.340 -5.222 0.000 0.204 72 Q C 2.534 178.536 176.000 0.003 0.000 0.984 72 Q CA 1.603 57.403 55.803 -0.005 0.000 0.846 72 Q CB -1.028 27.721 28.738 0.018 0.000 0.902 72 Q HN 0.716 nan 8.270 nan 0.000 0.421 73 C N 1.156 120.476 119.300 0.033 0.000 2.413 73 C HA -0.211 1.116 4.460 -5.222 0.000 0.277 73 C C 2.913 177.892 174.990 -0.020 0.000 1.228 73 C CA 1.594 60.675 59.018 0.105 0.000 1.731 73 C CB -0.902 26.980 27.740 0.236 0.000 2.042 73 C HN 0.625 nan 8.230 nan 0.000 0.468 74 Q N 0.024 119.551 119.800 -0.455 0.000 2.030 74 Q HA -0.313 0.894 4.340 -5.222 0.000 0.204 74 Q C 2.347 178.119 176.000 -0.379 0.000 0.986 74 Q CA 2.390 57.513 55.803 -1.135 0.000 0.843 74 Q CB -0.526 27.445 28.738 -1.279 0.000 0.904 74 Q HN 0.839 nan 8.270 nan 0.000 0.420 75 Q N 0.114 119.786 119.800 -0.213 0.000 2.082 75 Q HA -0.281 0.926 4.340 -5.222 0.000 0.211 75 Q C 2.252 178.222 176.000 -0.048 0.000 1.002 75 Q CA 2.162 57.906 55.803 -0.098 0.000 0.868 75 Q CB -0.152 28.548 28.738 -0.064 0.000 0.931 75 Q HN 0.321 nan 8.270 nan 0.000 0.414 76 R N -0.900 119.599 120.500 -0.002 0.000 2.092 76 R HA -0.193 1.014 4.340 -5.222 0.000 0.231 76 R C 2.272 178.619 176.300 0.077 0.000 1.119 76 R CA 1.523 57.651 56.100 0.047 0.000 0.970 76 R CB -0.393 29.965 30.300 0.096 0.000 0.864 76 R HN 0.433 nan 8.270 nan 0.000 0.440 77 Y N 1.613 121.936 120.300 0.038 0.000 2.165 77 Y HA -0.203 1.214 4.550 -5.221 0.000 0.286 77 Y C 1.673 177.572 175.900 -0.001 0.000 1.155 77 Y CA 2.004 60.162 58.100 0.097 0.000 1.164 77 Y CB -0.073 38.574 38.460 0.311 0.000 0.978 77 Y HN 0.143 nan 8.280 nan 0.000 0.513 78 E N -0.354 119.733 120.200 -0.189 0.000 2.107 78 E HA -0.167 1.050 4.350 -5.222 0.000 0.191 78 E C 1.747 178.211 176.600 -0.227 0.000 0.982 78 E CA 0.996 57.245 56.400 -0.250 0.000 0.809 78 E CB -0.075 29.574 29.700 -0.086 0.000 0.756 78 E HN 0.501 nan 8.360 nan 0.000 0.459 79 D N 0.660 120.972 120.400 -0.147 0.000 2.092 79 D HA -0.178 1.329 4.640 -5.222 0.000 0.193 79 D C 1.956 178.175 176.300 -0.135 0.000 0.994 79 D CA 1.199 55.134 54.000 -0.108 0.000 0.828 79 D CB -0.170 40.596 40.800 -0.056 0.000 0.963 79 D HN 0.159 nan 8.370 nan 0.000 0.450 80 M N 0.694 120.200 119.600 -0.157 0.000 2.082 80 M HA -0.238 1.109 4.480 -5.222 0.000 0.258 80 M C 2.640 178.790 176.300 -0.250 0.000 1.071 80 M CA 2.518 57.719 55.300 -0.165 0.000 1.103 80 M CB -0.486 32.036 32.600 -0.131 0.000 1.307 80 M HN 0.045 nan 8.290 nan 0.000 0.409 81 K N 0.190 120.323 120.400 -0.445 0.000 2.103 81 K HA -0.154 1.033 4.320 -5.222 0.000 0.207 81 K C 1.425 177.884 176.600 -0.235 0.000 1.048 81 K CA 1.995 58.032 56.287 -0.417 0.000 0.930 81 K CB -1.447 30.689 32.500 -0.607 0.000 0.716 81 K HN 0.432 nan 8.250 nan 0.000 0.444 82 N N 0.059 118.643 118.700 -0.193 0.000 2.550 82 N HA -0.007 1.600 4.740 -5.222 0.000 0.186 82 N C 1.327 176.785 175.510 -0.087 0.000 1.110 82 N CA 0.787 53.764 53.050 -0.121 0.000 0.912 82 N CB -0.437 37.989 38.487 -0.102 0.000 0.968 82 N HN 0.713 nan 8.380 nan 0.000 0.448 89 I N 5.806 126.033 120.570 -0.571 0.000 2.474 89 I HA 0.496 1.533 4.170 -5.222 0.000 0.294 89 I C 0.150 175.847 176.117 -0.700 0.000 1.005 89 I CA -1.292 59.732 61.300 -0.460 0.000 1.113 89 I CB 0.766 38.525 38.000 -0.402 0.000 1.289 89 I HN 0.623 nan 8.210 nan 0.000 0.436 90 F N 2.613 122.483 119.950 -0.133 0.000 2.628 90 F HA 0.429 1.824 4.527 -5.220 0.000 0.362 90 F C 0.904 176.723 175.800 0.032 0.000 1.148 90 F CA -0.070 57.941 58.000 0.019 0.000 1.352 90 F CB 0.032 39.125 39.000 0.156 0.000 1.081 90 F HN 0.714 nan 8.300 nan 0.000 0.605 91 S N 2.487 118.274 115.700 0.145 0.000 2.610 91 S HA 0.842 2.179 4.470 -5.222 0.000 0.273 91 S C -0.478 174.128 174.600 0.011 0.000 1.274 91 S CA -0.307 57.920 58.200 0.045 0.000 1.023 91 S CB 1.367 64.583 63.200 0.026 0.000 0.962 91 S HN 1.404 nan 8.310 nan 0.000 0.523 92 A N 1.010 123.656 122.820 -0.291 0.000 2.475 92 A HA 0.747 1.934 4.320 -5.222 0.000 0.301 92 A C -0.819 176.446 177.584 -0.533 0.000 1.059 92 A CA -0.751 50.966 52.037 -0.534 0.000 0.710 92 A CB 1.499 19.903 19.000 -0.994 0.000 1.288 92 A HN 0.920 nan 8.150 nan 0.000 0.408 93 E N 0.957 120.767 120.200 -0.650 0.000 2.210 93 E HA 0.642 1.859 4.350 -5.222 0.000 0.266 93 E C -1.889 174.323 176.600 -0.647 0.000 0.883 93 E CA -0.409 55.740 56.400 -0.418 0.000 0.761 93 E CB 1.069 30.645 29.700 -0.207 0.000 1.156 93 E HN 0.460 nan 8.360 nan 0.000 0.412 94 F N 4.771 124.721 119.950 0.001 0.000 2.449 94 F HA 0.493 1.887 4.527 -5.222 0.000 0.342 94 F C -0.117 175.711 175.800 0.047 0.000 1.127 94 F CA -0.667 57.346 58.000 0.022 0.000 0.975 94 F CB 1.115 40.128 39.000 0.022 0.000 1.146 94 F HN 0.252 nan 8.300 nan 0.000 0.444 95 I N 2.690 123.368 120.570 0.180 0.000 2.478 95 I HA 0.275 1.312 4.170 -5.222 0.000 0.287 95 I C -0.727 175.452 176.117 0.103 0.000 1.042 95 I CA -0.625 60.754 61.300 0.132 0.000 1.067 95 I CB 2.177 40.256 38.000 0.131 0.000 1.233 95 I HN 0.446 nan 8.210 nan 0.000 0.431 96 T N 5.327 119.929 114.554 0.079 0.000 2.749 96 T HA 0.705 1.921 4.350 -5.222 0.000 0.295 96 T C 0.001 174.714 174.700 0.022 0.000 0.936 96 T CA -0.404 61.726 62.100 0.050 0.000 1.060 96 T CB 1.157 70.050 68.868 0.042 0.000 0.904 96 T HN 0.778 nan 8.240 nan 0.000 0.500 97 A N 2.682 125.507 122.820 0.010 0.000 2.599 97 A HA 0.557 1.744 4.320 -5.222 0.000 0.294 97 A C -1.479 176.094 177.584 -0.018 0.000 1.055 97 A CA -0.903 51.124 52.037 -0.016 0.000 0.683 97 A CB 1.356 20.337 19.000 -0.032 0.000 1.278 97 A HN 0.616 nan 8.150 nan 0.000 0.412 98 D N 1.417 121.799 120.400 -0.031 0.000 2.456 98 D HA 0.372 1.879 4.640 -5.222 0.000 0.219 98 D C 0.537 176.809 176.300 -0.048 0.000 1.126 98 D CA 0.099 54.080 54.000 -0.031 0.000 0.890 98 D CB 0.731 41.513 40.800 -0.031 0.000 1.025 98 D HN 0.229 nan 8.370 nan 0.000 0.511 99 S N 1.455 117.130 115.700 -0.042 0.000 2.653 99 S HA -0.090 1.247 4.470 -5.222 0.000 0.233 99 S C 1.613 176.162 174.600 -0.086 0.000 0.970 99 S CA 0.590 58.749 58.200 -0.067 0.000 0.947 99 S CB -0.079 63.089 63.200 -0.054 0.000 0.771 99 S HN 0.590 nan 8.310 nan 0.000 0.538 100 S N 0.089 115.745 115.700 -0.075 0.000 2.540 100 S HA 0.304 1.641 4.470 -5.222 0.000 0.218 100 S C 1.095 175.624 174.600 -0.119 0.000 0.977 100 S CA -0.331 57.807 58.200 -0.103 0.000 0.918 100 S CB 0.194 63.347 63.200 -0.077 0.000 0.806 100 S HN 0.320 nan 8.310 nan 0.000 0.496 101 K N 0.135 120.475 120.400 -0.099 0.000 2.538 101 K HA 0.281 1.468 4.320 -5.222 0.000 0.215 101 K C -0.632 175.912 176.600 -0.094 0.000 1.345 101 K CA 0.211 56.441 56.287 -0.094 0.000 0.985 101 K CB 1.042 33.500 32.500 -0.071 0.000 1.116 101 K HN 0.429 nan 8.250 nan 0.000 0.582 102 E N 1.293 121.433 120.200 -0.099 0.000 2.272 102 E HA 0.310 1.527 4.350 -5.222 0.000 0.269 102 E C -1.012 175.505 176.600 -0.137 0.000 0.877 102 E CA -0.592 55.744 56.400 -0.107 0.000 0.755 102 E CB 2.584 32.227 29.700 -0.095 0.000 1.192 102 E HN -0.043 nan 8.360 nan 0.000 0.422 103 L N 4.047 125.180 121.223 -0.150 0.000 2.500 103 L HA 0.033 1.240 4.340 -5.222 0.000 0.272 103 L C 1.255 177.968 176.870 -0.263 0.000 1.149 103 L CA 0.080 54.806 54.840 -0.189 0.000 0.897 103 L CB 0.282 42.242 42.059 -0.166 0.000 1.178 103 L HN 0.638 nan 8.230 nan 0.000 0.473 104 L N 5.118 126.142 121.223 -0.332 0.000 2.079 104 L HA -0.252 0.955 4.340 -5.222 0.000 0.210 104 L C 2.967 179.187 176.870 -1.084 0.000 1.081 104 L CA 1.440 55.923 54.840 -0.594 0.000 0.752 104 L CB -0.681 41.108 42.059 -0.450 0.000 0.896 104 L HN 0.801 nan 8.230 nan 0.000 0.433 105 I N -0.460 119.639 120.570 -0.785 0.000 2.381 105 I HA -0.314 0.723 4.170 -5.222 0.000 0.255 105 I C 1.895 177.779 176.117 -0.389 0.000 1.140 105 I CA 2.477 63.429 61.300 -0.579 0.000 1.404 105 I CB -1.051 36.829 38.000 -0.199 0.000 1.075 105 I HN 0.284 nan 8.210 nan 0.000 0.433 106 D N -0.341 119.862 120.400 -0.327 0.000 2.355 106 D HA -0.020 1.487 4.640 -5.222 0.000 0.218 106 D C 1.833 178.035 176.300 -0.163 0.000 1.004 106 D CA 0.537 54.425 54.000 -0.187 0.000 0.880 106 D CB 0.047 40.763 40.800 -0.141 0.000 0.911 106 D HN 0.613 nan 8.370 nan 0.000 0.528 107 K N -0.099 120.146 120.400 -0.257 0.000 2.365 107 K HA 0.120 1.307 4.320 -5.222 0.000 0.195 107 K C 0.825 177.450 176.600 0.042 0.000 1.079 107 K CA -0.184 56.032 56.287 -0.119 0.000 0.979 107 K CB 0.477 32.901 32.500 -0.128 0.000 0.929 107 K HN 0.163 nan 8.250 nan 0.000 0.523 108 F N 2.229 122.178 119.950 -0.002 0.000 2.607 108 F HA 0.028 1.420 4.527 -5.224 0.000 0.374 108 F C 2.008 177.800 175.800 -0.014 0.000 1.104 108 F CA -0.494 57.503 58.000 -0.005 0.000 1.296 108 F CB 0.532 39.528 39.000 -0.006 0.000 1.085 108 F HN -0.098 nan 8.300 nan 0.000 0.584 109 R N 0.594 121.206 120.500 0.187 0.000 2.103 109 R HA -0.183 1.024 4.340 -5.222 0.000 0.242 109 R C 0.117 176.461 176.300 0.074 0.000 1.142 109 R CA 1.395 57.548 56.100 0.088 0.000 0.960 109 R CB -0.189 30.135 30.300 0.040 0.000 0.858 109 R HN 0.504 nan 8.270 nan 0.000 0.439 110 D N -0.452 119.992 120.400 0.073 0.000 2.473 110 D HA 0.154 1.661 4.640 -5.222 0.000 0.226 110 D C -2.063 174.316 176.300 0.132 0.000 1.089 110 D CA -2.601 51.424 54.000 0.041 0.000 0.883 110 D CB 1.543 42.312 40.800 -0.052 0.000 1.029 110 D HN -0.156 nan 8.370 nan 0.000 0.517 111 P HA -0.029 nan 4.420 nan 0.000 0.230 111 P C 0.635 177.995 177.300 0.100 0.000 1.158 111 P CA 0.807 63.989 63.100 0.137 0.000 0.769 111 P CB 0.331 32.057 31.700 0.043 0.000 0.807 112 Q N -1.147 118.677 119.800 0.041 0.000 2.282 112 Q HA 0.180 1.387 4.340 -5.222 0.000 0.206 112 Q C 0.820 176.781 176.000 -0.064 0.000 0.878 112 Q CA -0.270 55.529 55.803 -0.007 0.000 0.944 112 Q CB -0.148 28.579 28.738 -0.019 0.000 1.100 112 Q HN 0.350 nan 8.270 nan 0.000 0.509 113 M N -0.939 118.596 119.600 -0.109 0.000 2.248 113 M HA 0.250 1.597 4.480 -5.222 0.000 0.337 113 M C -0.678 175.372 176.300 -0.416 0.000 1.121 113 M CA 0.172 55.285 55.300 -0.311 0.000 1.155 113 M CB 0.721 33.017 32.600 -0.508 0.000 1.514 113 M HN -0.130 nan 8.290 nan 0.000 0.452 114 C N 2.651 121.653 119.300 -0.498 0.000 2.719 114 C HA 0.817 2.144 4.460 -5.222 0.000 0.327 114 C C -0.723 173.863 174.990 -0.673 0.000 1.238 114 C CA -0.542 58.213 59.018 -0.437 0.000 1.727 114 C CB 1.565 29.193 27.740 -0.187 0.000 2.256 114 C HN 0.899 nan 8.230 nan 0.000 0.489 115 F N 0.695 120.589 119.950 -0.093 0.000 2.546 115 F HA 0.349 1.746 4.527 -5.216 0.000 0.320 115 F C 1.013 176.774 175.800 -0.065 0.000 1.076 115 F CA -0.406 57.528 58.000 -0.110 0.000 0.928 115 F CB 1.280 40.206 39.000 -0.123 0.000 1.189 115 F HN 0.557 nan 8.300 nan 0.000 0.465 116 D N 1.504 121.980 120.400 0.127 0.000 2.301 116 D HA 0.207 1.714 4.640 -5.222 0.000 0.206 116 D C 0.196 176.588 176.300 0.154 0.000 0.979 116 D CA 1.164 55.224 54.000 0.101 0.000 0.874 116 D CB 1.028 41.875 40.800 0.077 0.000 0.968 116 D HN 0.232 nan 8.370 nan 0.000 0.510 117 I N 0.453 121.100 120.570 0.129 0.000 2.569 117 I HA 0.153 1.190 4.170 -5.222 0.000 0.290 117 I C -0.963 175.163 176.117 0.015 0.000 1.088 117 I CA -0.725 60.654 61.300 0.130 0.000 1.047 117 I CB 3.121 41.204 38.000 0.138 0.000 1.237 117 I HN -0.121 nan 8.210 nan 0.000 0.421 118 C N 4.928 124.272 119.300 0.073 0.000 2.273 118 C HA 0.623 1.950 4.460 -5.222 0.000 0.328 118 C C 0.378 175.456 174.990 0.147 0.000 1.275 118 C CA -0.112 58.919 59.018 0.021 0.000 1.704 118 C CB 0.368 28.136 27.740 0.046 0.000 2.326 118 C HN 0.774 nan 8.230 nan 0.000 0.517 119 S N 4.352 120.102 115.700 0.083 0.000 2.438 119 S HA 0.526 1.863 4.470 -5.222 0.000 0.316 119 S C -0.558 174.126 174.600 0.140 0.000 1.084 119 S CA -0.392 57.895 58.200 0.145 0.000 1.107 119 S CB 0.527 63.947 63.200 0.367 0.000 0.981 119 S HN 0.930 nan 8.310 nan 0.000 0.466 120 C N 7.457 126.825 119.300 0.113 0.000 2.816 120 C HA 0.478 1.805 4.460 -5.222 0.000 0.255 120 C C -0.778 174.229 174.990 0.029 0.000 1.141 120 C CA -0.605 58.523 59.018 0.183 0.000 1.554 120 C CB -0.389 27.639 27.740 0.481 0.000 1.778 120 C HN 0.801 nan 8.230 nan 0.000 0.429 121 Q N 4.065 123.865 119.800 -0.000 0.000 2.421 121 Q HA 0.349 1.556 4.340 -5.222 0.000 0.242 121 Q C -0.057 175.950 176.000 0.012 0.000 1.024 121 Q CA -0.424 55.263 55.803 -0.193 0.000 0.891 121 Q CB 0.346 28.998 28.738 -0.143 0.000 1.222 121 Q HN 0.805 nan 8.270 nan 0.000 0.483 122 F N 0.807 120.888 119.950 0.218 0.000 3.040 122 F HA -0.270 1.121 4.527 -5.226 0.000 0.298 122 F C 0.341 176.354 175.800 0.355 0.000 0.948 122 F CA 0.224 58.455 58.000 0.385 0.000 1.022 122 F CB -2.268 36.895 39.000 0.272 0.000 1.023 122 F HN 0.350 nan 8.300 nan 0.000 0.742 123 V N -3.745 116.340 119.914 0.284 0.000 3.229 123 V HA -0.069 0.918 4.120 -5.222 0.000 0.239 123 V C 1.891 178.008 176.094 0.038 0.000 1.390 123 V CA 0.786 63.209 62.300 0.206 0.000 1.231 123 V CB 0.328 32.304 31.823 0.255 0.000 1.025 123 V HN 0.540 nan 8.190 nan 0.000 0.461 124 C N 2.161 121.570 119.300 0.182 0.000 2.401 124 C HA -0.188 1.139 4.460 -5.222 0.000 0.276 124 C C 2.796 177.986 174.990 0.335 0.000 1.233 124 C CA 1.849 61.072 59.018 0.343 0.000 1.753 124 C CB -1.252 26.793 27.740 0.509 0.000 2.029 124 C HN 0.787 nan 8.230 nan 0.000 0.478 125 H N -1.340 117.883 119.070 0.256 0.000 2.489 125 H HA -0.154 1.246 4.556 -5.259 0.000 0.295 125 H C 1.593 177.081 175.328 0.266 0.000 1.082 125 H CA 1.646 57.795 56.048 0.170 0.000 1.295 125 H CB -1.186 28.565 29.762 -0.018 0.000 1.380 125 H HN 0.621 nan 8.280 nan 0.000 0.548 126 Y N 2.156 122.561 120.300 0.175 0.000 2.516 126 Y HA -0.085 1.346 4.550 -5.198 0.000 0.291 126 Y C 2.601 178.672 175.900 0.284 0.000 1.131 126 Y CA 0.777 59.064 58.100 0.311 0.000 1.281 126 Y CB 0.320 38.848 38.460 0.113 0.000 1.013 126 Y HN 0.333 nan 8.280 nan 0.000 0.554 127 S N -1.468 114.444 115.700 0.353 0.000 2.548 127 S HA 0.001 1.338 4.470 -5.222 0.000 0.215 127 S C 0.823 175.417 174.600 -0.010 0.000 0.976 127 S CA -0.119 58.155 58.200 0.124 0.000 0.908 127 S CB -0.789 62.438 63.200 0.045 0.000 0.781 127 S HN 0.339 nan 8.310 nan 0.000 0.519 128 F N 2.372 122.364 119.950 0.071 0.000 2.696 128 F HA 0.337 4.964 4.527 0.167 0.000 0.296 128 F C 1.945 177.596 175.800 -0.248 0.000 1.181 128 F CA -0.302 57.764 58.000 0.110 0.000 1.411 128 F CB -0.163 38.997 39.000 0.266 0.000 1.014 128 F HN 0.311 nan 8.300 nan 0.000 0.512 129 E N 0.538 120.350 120.200 -0.647 0.000 2.106 129 E HA -0.104 1.113 4.350 -5.222 0.000 0.192 129 E C 0.549 176.963 176.600 -0.310 0.000 0.984 129 E CA 0.968 56.791 56.400 -0.962 0.000 0.806 129 E CB 0.334 29.577 29.700 -0.761 0.000 0.750 129 E HN 0.353 nan 8.360 nan 0.000 0.458 130 S N -2.529 113.022 115.700 -0.248 0.000 2.625 130 S HA 0.097 1.434 4.470 -5.222 0.000 0.271 130 S C 0.181 174.376 174.600 -0.676 0.000 1.161 130 S CA -0.582 57.430 58.200 -0.313 0.000 0.820 130 S CB 0.307 63.365 63.200 -0.237 0.000 1.137 130 S HN 0.261 nan 8.310 nan 0.000 0.470 131 Y N 1.508 121.050 120.300 -1.264 0.000 2.128 131 Y HA -0.178 1.233 4.550 -5.232 0.000 0.284 131 Y C 1.988 177.520 175.900 -0.613 0.000 1.154 131 Y CA 2.515 59.805 58.100 -1.350 0.000 1.149 131 Y CB -0.309 37.553 38.460 -0.996 0.000 0.976 131 Y HN 0.831 nan 8.280 nan 0.000 0.505 132 E N 0.381 120.249 120.200 -0.554 0.000 2.110 132 E HA -0.218 0.999 4.350 -5.222 0.000 0.193 132 E C 2.171 178.515 176.600 -0.426 0.000 0.988 132 E CA 1.756 57.874 56.400 -0.469 0.000 0.804 132 E CB -0.286 29.276 29.700 -0.230 0.000 0.745 132 E HN 0.643 nan 8.360 nan 0.000 0.458 133 Q N 0.147 119.724 119.800 -0.372 0.000 2.016 133 Q HA -0.082 1.124 4.340 -5.222 0.000 0.200 133 Q C 2.330 178.120 176.000 -0.350 0.000 0.978 133 Q CA 1.367 56.993 55.803 -0.295 0.000 0.833 133 Q CB -0.290 28.308 28.738 -0.233 0.000 0.895 133 Q HN 0.323 nan 8.270 nan 0.000 0.427 134 A N 1.447 123.970 122.820 -0.495 0.000 1.892 134 A HA -0.279 0.908 4.320 -5.222 0.000 0.218 134 A C 1.800 179.104 177.584 -0.468 0.000 1.188 134 A CA 2.043 53.706 52.037 -0.623 0.000 0.631 134 A CB -0.779 17.610 19.000 -1.018 0.000 0.822 134 A HN 0.370 nan 8.150 nan 0.000 0.447 135 D N -1.459 118.597 120.400 -0.573 0.000 2.178 135 D HA -0.141 1.366 4.640 -5.222 0.000 0.201 135 D C 1.770 177.899 176.300 -0.285 0.000 0.980 135 D CA 1.566 55.289 54.000 -0.461 0.000 0.842 135 D CB -0.158 40.173 40.800 -0.783 0.000 0.948 135 D HN 0.320 nan 8.370 nan 0.000 0.472 136 M N -0.512 118.906 119.600 -0.304 0.000 2.236 136 M HA 0.093 1.440 4.480 -5.222 0.000 0.266 136 M C 1.981 178.137 176.300 -0.241 0.000 1.070 136 M CA 1.108 56.263 55.300 -0.241 0.000 1.137 136 M CB -0.283 32.192 32.600 -0.208 0.000 1.378 136 M HN 0.092 nan 8.290 nan 0.000 0.426 137 M N -0.724 118.744 119.600 -0.219 0.000 2.254 137 M HA -0.075 1.272 4.480 -5.222 0.000 0.265 137 M C 1.978 178.117 176.300 -0.269 0.000 1.066 137 M CA 1.506 56.697 55.300 -0.181 0.000 1.123 137 M CB -0.256 32.297 32.600 -0.077 0.000 1.388 137 M HN 0.343 nan 8.290 nan 0.000 0.425 138 L N -0.313 120.733 121.223 -0.295 0.000 2.093 138 L HA -0.145 1.062 4.340 -5.222 0.000 0.208 138 L C 2.306 178.784 176.870 -0.653 0.000 1.085 138 L CA 2.427 57.024 54.840 -0.405 0.000 0.755 138 L CB -1.867 40.085 42.059 -0.179 0.000 0.904 138 L HN 0.507 nan 8.230 nan 0.000 0.435 139 R N -0.462 119.619 120.500 -0.698 0.000 2.070 139 R HA -0.183 1.024 4.340 -5.222 0.000 0.233 139 R C 2.405 178.335 176.300 -0.616 0.000 1.137 139 R CA 1.828 57.327 56.100 -1.003 0.000 0.945 139 R CB -0.324 29.639 30.300 -0.562 0.000 0.845 139 R HN 0.721 nan 8.270 nan 0.000 0.430 140 N N 0.343 118.804 118.700 -0.398 0.000 2.205 140 N HA -0.161 1.446 4.740 -5.222 0.000 0.186 140 N C 1.526 176.871 175.510 -0.275 0.000 1.015 140 N CA 1.484 54.374 53.050 -0.266 0.000 0.862 140 N CB -0.194 38.172 38.487 -0.202 0.000 0.986 140 N HN 0.347 nan 8.380 nan 0.000 0.429 141 A N -0.196 122.385 122.820 -0.398 0.000 1.898 141 A HA -0.030 1.157 4.320 -5.222 0.000 0.214 141 A C 2.255 179.584 177.584 -0.425 0.000 1.183 141 A CA 0.954 52.712 52.037 -0.464 0.000 0.622 141 A CB -0.243 18.271 19.000 -0.809 0.000 0.824 141 A HN 0.432 nan 8.150 nan 0.000 0.444 142 C N -1.979 117.031 119.300 -0.484 0.000 3.230 142 C HA 0.449 1.776 4.460 -5.222 0.000 0.300 142 C C 2.787 177.650 174.990 -0.212 0.000 1.292 142 C CA 0.411 59.242 59.018 -0.312 0.000 1.707 142 C CB -0.065 27.490 27.740 -0.308 0.000 2.181 142 C HN 0.757 nan 8.230 nan 0.000 0.655 143 E N 1.263 121.275 120.200 -0.314 0.000 2.107 143 E HA -0.103 1.114 4.350 -5.222 0.000 0.191 143 E C 1.717 178.302 176.600 -0.024 0.000 0.982 143 E CA 0.905 57.197 56.400 -0.180 0.000 0.809 143 E CB -0.296 29.251 29.700 -0.254 0.000 0.756 143 E HN 0.495 nan 8.360 nan 0.000 0.459 144 R N -0.133 120.394 120.500 0.045 0.000 2.586 144 R HA 0.372 1.579 4.340 -5.222 0.000 0.306 144 R C -0.111 176.283 176.300 0.156 0.000 1.079 144 R CA -0.278 55.900 56.100 0.131 0.000 1.083 144 R CB -0.762 29.705 30.300 0.278 0.000 1.306 144 R HN 0.352 nan 8.270 nan 0.000 0.567 145 L N 0.813 122.092 121.223 0.094 0.000 2.395 145 L HA 0.189 1.396 4.340 -5.222 0.000 0.269 145 L C 0.686 177.576 176.870 0.033 0.000 1.133 145 L CA -0.068 54.822 54.840 0.084 0.000 0.812 145 L CB 0.984 43.079 42.059 0.059 0.000 1.125 145 L HN 0.040 nan 8.230 nan 0.000 0.452 146 S N 2.289 118.000 115.700 0.018 0.000 2.614 146 S HA 0.230 1.567 4.470 -5.222 0.000 0.265 146 S C -2.276 172.313 174.600 -0.020 0.000 1.303 146 S CA -0.917 57.277 58.200 -0.010 0.000 1.000 146 S CB 0.601 63.792 63.200 -0.015 0.000 0.935 146 S HN 0.410 nan 8.310 nan 0.000 0.551 147 P HA 0.172 nan 4.420 nan 0.000 0.262 147 P C 0.705 177.972 177.300 -0.055 0.000 1.199 147 P CA 0.944 64.028 63.100 -0.027 0.000 0.763 147 P CB -0.041 31.649 31.700 -0.015 0.000 0.790 148 G N 2.329 111.073 108.800 -0.093 0.000 2.148 148 G HA2 -0.168 0.659 3.960 -5.222 0.000 0.254 148 G HA3 -0.168 0.659 3.960 -5.222 0.000 0.254 148 G C 0.606 175.270 174.900 -0.392 0.000 0.981 148 G CA -0.202 44.787 45.100 -0.185 0.000 0.670 148 G HN 0.868 nan 8.290 nan 0.000 0.528 149 G N -1.114 107.527 108.800 -0.265 0.000 2.572 149 G HA2 0.555 1.382 3.960 -5.222 0.000 0.261 149 G HA3 0.555 1.382 3.960 -5.222 0.000 0.261 149 G C -0.591 174.097 174.900 -0.354 0.000 1.197 149 G CA -0.678 44.289 45.100 -0.221 0.000 0.870 149 G HN 0.343 nan 8.290 nan 0.000 0.548 150 Y N -0.708 119.681 120.300 0.150 0.000 2.393 150 Y HA 0.458 1.873 4.550 -5.226 0.000 0.341 150 Y C -0.577 175.425 175.900 0.170 0.000 0.988 150 Y CA -0.823 57.356 58.100 0.132 0.000 1.078 150 Y CB 2.388 40.893 38.460 0.075 0.000 1.203 150 Y HN 0.473 nan 8.280 nan 0.000 0.453 151 F N 6.562 126.639 119.950 0.211 0.000 2.402 151 F HA 0.697 2.068 4.527 -5.259 0.000 0.355 151 F C -0.877 175.032 175.800 0.182 0.000 1.123 151 F CA -1.784 56.333 58.000 0.194 0.000 1.021 151 F CB 0.342 39.483 39.000 0.234 0.000 1.160 151 F HN 0.401 nan 8.300 nan 0.000 0.451 152 I N 3.201 123.577 120.570 -0.323 0.000 2.934 152 I HA 1.086 2.123 4.170 -5.222 0.000 0.306 152 I C -0.410 175.117 176.117 -0.983 0.000 1.110 152 I CA -0.893 59.960 61.300 -0.744 0.000 1.019 152 I CB 2.228 39.761 38.000 -0.777 0.000 1.227 152 I HN 0.818 nan 8.210 nan 0.000 0.434 153 G N 1.608 109.496 108.800 -1.520 0.000 2.322 153 G HA2 0.531 1.358 3.960 -5.222 0.000 0.295 153 G HA3 0.531 1.358 3.960 -5.222 0.000 0.295 153 G C -1.379 172.790 174.900 -1.220 0.000 1.369 153 G CA -0.141 44.132 45.100 -1.378 0.000 0.821 153 G HN 0.998 nan 8.290 nan 0.000 0.536 154 T N -2.483 111.690 114.554 -0.634 0.000 2.916 154 T HA 0.794 2.011 4.350 -5.222 0.000 0.298 154 T C -0.690 173.999 174.700 -0.018 0.000 1.031 154 T CA -0.472 61.418 62.100 -0.350 0.000 0.993 154 T CB 2.191 70.642 68.868 -0.694 0.000 1.045 154 T HN 1.371 nan 8.240 nan 0.000 0.454 155 T N 2.418 117.143 114.554 0.285 0.000 2.886 155 T HA 0.566 1.783 4.350 -5.222 0.000 0.330 155 T C -3.110 171.792 174.700 0.337 0.000 1.488 155 T CA -1.160 61.204 62.100 0.440 0.000 1.054 155 T CB 1.641 70.835 68.868 0.544 0.000 1.348 155 T HN 0.416 nan 8.240 nan 0.000 0.489 156 P HA 0.132 nan 4.420 nan 0.000 0.265 156 P C -0.875 176.424 177.300 -0.001 0.000 1.187 156 P CA -0.026 63.009 63.100 -0.107 0.000 0.766 156 P CB 0.252 31.841 31.700 -0.185 0.000 0.820 157 N N 1.839 120.517 118.700 -0.036 0.000 2.415 157 N HA 0.025 1.632 4.740 -5.222 0.000 0.246 157 N C 1.038 176.564 175.510 0.028 0.000 1.078 157 N CA 0.053 53.133 53.050 0.049 0.000 0.942 157 N CB 0.142 38.664 38.487 0.059 0.000 1.140 157 N HN 0.215 nan 8.380 nan 0.000 0.501 158 S N 3.238 118.949 115.700 0.017 0.000 2.419 158 S HA -0.156 1.181 4.470 -5.222 0.000 0.235 158 S C 1.557 176.058 174.600 -0.166 0.000 1.019 158 S CA 0.729 58.877 58.200 -0.087 0.000 0.982 158 S CB -0.609 62.525 63.200 -0.110 0.000 0.789 158 S HN 0.492 nan 8.310 nan 0.000 0.490 159 F N 2.117 122.052 119.950 -0.025 0.000 2.146 159 F HA 0.078 1.476 4.527 -5.215 0.000 0.298 159 F C 2.796 178.540 175.800 -0.092 0.000 1.096 159 F CA 1.448 59.419 58.000 -0.050 0.000 1.275 159 F CB -0.612 38.371 39.000 -0.029 0.000 1.008 159 F HN 0.262 nan 8.300 nan 0.000 0.480 160 E N 0.567 120.825 120.200 0.097 0.000 2.152 160 E HA -0.126 1.091 4.350 -5.222 0.000 0.192 160 E C 2.009 178.567 176.600 -0.070 0.000 0.983 160 E CA 1.028 57.428 56.400 -0.001 0.000 0.818 160 E CB -0.356 29.343 29.700 -0.002 0.000 0.758 160 E HN 0.393 nan 8.360 nan 0.000 0.467 161 L N -0.061 121.133 121.223 -0.049 0.000 2.072 161 L HA -0.061 1.146 4.340 -5.222 0.000 0.205 161 L C 2.344 179.116 176.870 -0.164 0.000 1.079 161 L CA 0.901 55.761 54.840 0.034 0.000 0.752 161 L CB -0.287 41.834 42.059 0.102 0.000 0.906 161 L HN 0.204 nan 8.230 nan 0.000 0.436 162 I N -0.748 119.650 120.570 -0.287 0.000 2.353 162 I HA -0.224 0.813 4.170 -5.222 0.000 0.248 162 I C 2.763 178.691 176.117 -0.315 0.000 1.119 162 I CA 0.725 61.761 61.300 -0.440 0.000 1.417 162 I CB -0.325 37.312 38.000 -0.604 0.000 1.078 162 I HN 0.238 nan 8.210 nan 0.000 0.421 163 R N 1.610 121.978 120.500 -0.220 0.000 2.094 163 R HA -0.198 1.009 4.340 -5.222 0.000 0.239 163 R C 2.462 178.596 176.300 -0.276 0.000 1.137 163 R CA 1.834 57.828 56.100 -0.176 0.000 0.943 163 R CB -0.118 30.119 30.300 -0.105 0.000 0.850 163 R HN 0.280 nan 8.270 nan 0.000 0.433 164 R N -0.002 120.232 120.500 -0.444 0.000 2.115 164 R HA -0.109 1.098 4.340 -5.222 0.000 0.230 164 R C 2.342 178.146 176.300 -0.826 0.000 1.111 164 R CA 1.064 56.709 56.100 -0.757 0.000 0.976 164 R CB -0.416 29.122 30.300 -1.271 0.000 0.870 164 R HN 0.215 nan 8.270 nan 0.000 0.445 165 L N 1.583 122.415 121.223 -0.653 0.000 2.027 165 L HA -0.146 1.061 4.340 -5.222 0.000 0.206 165 L C 2.563 179.338 176.870 -0.158 0.000 1.074 165 L CA 2.622 57.297 54.840 -0.276 0.000 0.745 165 L CB -0.800 41.070 42.059 -0.315 0.000 0.898 165 L HN 0.258 nan 8.230 nan 0.000 0.433 166 E N -0.439 119.661 120.200 -0.168 0.000 2.208 166 E HA -0.008 1.208 4.350 -5.222 0.000 0.193 166 E C 2.136 178.688 176.600 -0.080 0.000 0.988 166 E CA 1.177 57.526 56.400 -0.086 0.000 0.828 166 E CB -1.042 28.617 29.700 -0.068 0.000 0.763 166 E HN 0.727 nan 8.360 nan 0.000 0.478 167 A N 0.408 123.155 122.820 -0.122 0.000 2.014 167 A HA 0.185 1.372 4.320 -5.222 0.000 0.218 167 A C 1.989 179.533 177.584 -0.067 0.000 1.163 167 A CA 1.049 53.029 52.037 -0.096 0.000 0.652 167 A CB -0.310 18.617 19.000 -0.123 0.000 0.808 167 A HN 0.446 nan 8.150 nan 0.000 0.449 168 S N -1.132 114.528 115.700 -0.067 0.000 2.593 168 S HA 0.408 1.745 4.470 -5.222 0.000 0.269 168 S C 1.100 175.713 174.600 0.021 0.000 1.334 168 S CA 0.607 58.810 58.200 0.005 0.000 1.015 168 S CB 0.992 64.246 63.200 0.090 0.000 0.912 168 S HN 0.658 nan 8.310 nan 0.000 0.541 169 E N 1.277 121.498 120.200 0.034 0.000 2.478 169 E HA 0.321 1.538 4.350 -5.222 0.000 0.194 169 E C 0.936 177.558 176.600 0.037 0.000 1.045 169 E CA 1.157 57.574 56.400 0.027 0.000 0.868 169 E CB -0.902 28.810 29.700 0.021 0.000 0.885 169 E HN 1.054 nan 8.360 nan 0.000 0.505 170 T N -2.119 112.471 114.554 0.060 0.000 2.604 170 T HA 0.634 1.851 4.350 -5.222 0.000 0.267 170 T C 1.297 176.058 174.700 0.101 0.000 0.923 170 T CA 0.608 62.748 62.100 0.067 0.000 1.077 170 T CB 0.186 69.091 68.868 0.061 0.000 1.392 170 T HN 0.268 nan 8.240 nan 0.000 0.531 171 E N 0.154 120.422 120.200 0.113 0.000 2.474 171 E HA 0.500 1.717 4.350 -5.222 0.000 0.194 171 E C 1.029 177.764 176.600 0.225 0.000 1.041 171 E CA 0.598 57.099 56.400 0.169 0.000 0.874 171 E CB -0.098 29.698 29.700 0.161 0.000 0.914 171 E HN 0.527 nan 8.360 nan 0.000 0.498 172 S N -0.651 115.142 115.700 0.155 0.000 2.654 172 S HA 0.818 2.155 4.470 -5.222 0.000 0.283 172 S C -0.449 174.262 174.600 0.185 0.000 1.180 172 S CA -0.490 57.754 58.200 0.073 0.000 1.021 172 S CB 0.542 63.743 63.200 0.001 0.000 1.018 172 S HN 0.602 nan 8.310 nan 0.000 0.532 173 F N -1.726 118.232 119.950 0.012 0.000 2.779 173 F HA 0.931 2.321 4.527 -5.229 0.000 0.316 173 F C 0.097 175.782 175.800 -0.191 0.000 1.164 173 F CA -0.368 57.605 58.000 -0.045 0.000 0.924 173 F CB 0.868 39.872 39.000 0.007 0.000 1.348 173 F HN 0.918 nan 8.300 nan 0.000 0.467 174 G N 1.183 109.921 108.800 -0.105 0.000 2.302 174 G HA2 0.381 1.208 3.960 -5.222 0.000 0.264 174 G HA3 0.381 1.208 3.960 -5.222 0.000 0.264 174 G C -2.074 172.548 174.900 -0.464 0.000 1.335 174 G CA -0.202 44.441 45.100 -0.761 0.000 0.982 174 G HN 1.641 nan 8.290 nan 0.000 0.473 175 N N -3.071 115.293 118.700 -0.561 0.000 3.633 175 N HA 0.431 2.038 4.740 -5.222 0.000 0.344 175 N C 0.897 176.345 175.510 -0.104 0.000 1.627 175 N CA 0.701 53.648 53.050 -0.172 0.000 0.754 175 N CB -0.120 38.375 38.487 0.013 0.000 2.450 175 N HN 0.474 nan 8.380 nan 0.000 0.592 176 E N -0.584 119.612 120.200 -0.007 0.000 2.150 176 E HA 0.010 1.227 4.350 -5.222 0.000 0.193 176 E C 1.400 178.018 176.600 0.031 0.000 0.985 176 E CA 1.239 57.644 56.400 0.009 0.000 0.814 176 E CB -0.476 29.241 29.700 0.027 0.000 0.752 176 E HN 0.509 nan 8.360 nan 0.000 0.466 177 I N -1.029 119.594 120.570 0.090 0.000 2.867 177 I HA 0.190 1.227 4.170 -5.222 0.000 0.265 177 I C 0.738 176.964 176.117 0.182 0.000 1.162 177 I CA 0.480 61.859 61.300 0.132 0.000 1.471 177 I CB -0.386 37.714 38.000 0.165 0.000 1.123 177 I HN 0.376 nan 8.210 nan 0.000 0.440 178 Y N -1.110 119.193 120.300 0.005 0.000 2.562 178 Y HA 0.695 2.112 4.550 -5.222 0.000 0.345 178 Y C -0.948 174.930 175.900 -0.036 0.000 1.045 178 Y CA -0.994 57.099 58.100 -0.011 0.000 1.028 178 Y CB 1.252 39.711 38.460 -0.002 0.000 1.297 178 Y HN -0.231 nan 8.280 nan 0.000 0.463 179 T N 2.736 117.205 114.554 -0.142 0.000 2.909 179 T HA 0.632 1.849 4.350 -5.222 0.000 0.299 179 T C -1.551 173.035 174.700 -0.189 0.000 1.073 179 T CA -0.745 61.172 62.100 -0.306 0.000 0.999 179 T CB 1.894 70.640 68.868 -0.202 0.000 1.098 179 T HN 0.618 nan 8.240 nan 0.000 0.477 180 V N 2.533 122.199 119.914 -0.413 0.000 2.588 180 V HA 0.616 1.602 4.120 -5.222 0.000 0.304 180 V C -0.387 175.486 176.094 -0.370 0.000 1.042 180 V CA -0.806 61.242 62.300 -0.420 0.000 0.877 180 V CB 1.974 33.371 31.823 -0.710 0.000 0.996 180 V HN 0.767 nan 8.190 nan 0.000 0.425 181 K N 4.404 124.712 120.400 -0.155 0.000 2.559 181 K HA 0.513 1.700 4.320 -5.222 0.000 0.249 181 K C -1.538 175.086 176.600 0.040 0.000 0.958 181 K CA -0.476 55.794 56.287 -0.028 0.000 0.901 181 K CB 0.932 33.413 32.500 -0.031 0.000 1.124 181 K HN 0.456 nan 8.250 nan 0.000 0.437 182 F N 2.609 122.599 119.950 0.068 0.000 2.412 182 F HA 0.089 1.475 4.527 -5.234 0.000 0.348 182 F C 1.973 177.836 175.800 0.105 0.000 1.102 182 F CA 0.179 58.263 58.000 0.141 0.000 1.196 182 F CB 1.497 40.596 39.000 0.165 0.000 1.144 182 F HN 0.650 nan 8.300 nan 0.000 0.541 183 Q N 2.605 122.557 119.800 0.254 0.000 2.061 183 Q HA -0.073 1.134 4.340 -5.222 0.000 0.204 183 Q C 0.418 176.521 176.000 0.172 0.000 0.984 183 Q CA 1.971 57.875 55.803 0.168 0.000 0.846 183 Q CB 0.148 28.969 28.738 0.137 0.000 0.902 183 Q HN 0.655 nan 8.270 nan 0.000 0.421 184 K N 0.342 120.875 120.400 0.221 0.000 2.482 184 K HA 0.548 1.735 4.320 -5.222 0.000 0.257 184 K C -1.611 175.047 176.600 0.096 0.000 0.969 184 K CA -0.685 55.676 56.287 0.124 0.000 0.842 184 K CB 1.629 34.169 32.500 0.067 0.000 1.359 184 K HN 0.123 nan 8.250 nan 0.000 0.441 185 K N -0.531 119.860 120.400 -0.014 0.000 2.259 185 K HA 0.597 1.784 4.320 -5.222 0.000 0.249 185 K C 0.838 177.279 176.600 -0.264 0.000 0.942 185 K CA 0.483 56.724 56.287 -0.077 0.000 0.816 185 K CB 1.604 34.098 32.500 -0.010 0.000 1.155 185 K HN 1.396 nan 8.250 nan 0.000 0.428 186 G N 2.363 110.932 108.800 -0.385 0.000 2.233 186 G HA2 -0.232 0.594 3.960 -5.222 0.000 0.270 186 G HA3 -0.232 0.594 3.960 -5.222 0.000 0.270 186 G C -0.566 173.864 174.900 -0.785 0.000 1.011 186 G CA 0.843 45.661 45.100 -0.471 0.000 0.762 186 G HN 0.684 nan 8.290 nan 0.000 0.511 187 D N -0.973 118.621 120.400 -1.344 0.000 2.470 187 D HA 0.433 1.940 4.640 -5.222 0.000 0.233 187 D C -0.998 174.863 176.300 -0.731 0.000 1.372 187 D CA -0.588 52.968 54.000 -0.740 0.000 0.994 187 D CB 0.453 41.053 40.800 -0.333 0.000 1.377 187 D HN 0.213 nan 8.370 nan 0.000 0.586 188 Y N 2.912 123.202 120.300 -0.017 0.000 2.628 188 Y HA 0.353 1.770 4.550 -5.223 0.000 0.354 188 Y C -1.946 173.941 175.900 -0.020 0.000 1.061 188 Y CA -1.666 56.429 58.100 -0.009 0.000 1.251 188 Y CB 1.313 39.721 38.460 -0.086 0.000 1.098 188 Y HN 0.068 nan 8.280 nan 0.000 0.626 189 P HA 0.171 nan 4.420 nan 0.000 0.275 189 P C 0.922 178.249 177.300 0.045 0.000 1.228 189 P CA -0.408 62.745 63.100 0.089 0.000 0.786 189 P CB 1.379 33.160 31.700 0.134 0.000 0.927 190 L N 0.230 121.402 121.223 -0.085 0.000 2.127 190 L HA -0.094 1.113 4.340 -5.222 0.000 0.211 190 L C 0.313 176.855 176.870 -0.547 0.000 1.089 190 L CA 1.542 56.151 54.840 -0.385 0.000 0.757 190 L CB -0.313 41.389 42.059 -0.595 0.000 0.899 190 L HN 0.355 nan 8.230 nan 0.000 0.434 191 F N -1.977 118.102 119.950 0.216 0.000 2.576 191 F HA 0.555 1.939 4.527 -5.239 0.000 0.313 191 F C 1.000 176.902 175.800 0.169 0.000 1.078 191 F CA -0.435 57.685 58.000 0.199 0.000 0.921 191 F CB 1.528 40.588 39.000 0.100 0.000 1.232 191 F HN -0.083 nan 8.300 nan 0.000 0.459 192 G N 0.085 109.080 108.800 0.325 0.000 2.179 192 G HA2 -0.299 0.528 3.960 -5.222 0.000 0.260 192 G HA3 -0.299 0.528 3.960 -5.222 0.000 0.260 192 G C 0.065 175.278 174.900 0.522 0.000 0.977 192 G CA -0.176 45.133 45.100 0.347 0.000 0.641 192 G HN 0.927 nan 8.290 nan 0.000 0.533 193 C N 1.882 121.486 119.300 0.507 0.000 2.428 193 C HA 0.604 1.931 4.460 -5.222 0.000 0.362 193 C C 0.986 176.244 174.990 0.447 0.000 1.114 193 C CA -0.608 58.681 59.018 0.450 0.000 1.473 193 C CB -1.375 26.617 27.740 0.421 0.000 2.003 193 C HN 0.403 nan 8.230 nan 0.000 0.526 194 K N 4.053 124.631 120.400 0.297 0.000 2.118 194 K HA 0.636 1.823 4.320 -5.222 0.000 0.267 194 K C -0.715 175.859 176.600 -0.043 0.000 0.991 194 K CA -0.353 55.921 56.287 -0.021 0.000 0.916 194 K CB 0.895 33.365 32.500 -0.050 0.000 1.041 194 K HN 0.797 nan 8.250 nan 0.000 0.455 195 Y N -1.227 118.831 120.300 -0.404 0.000 2.670 195 Y HA 0.488 1.889 4.550 -5.248 0.000 0.334 195 Y C -1.507 174.173 175.900 -0.368 0.000 1.185 195 Y CA -1.435 56.350 58.100 -0.524 0.000 1.053 195 Y CB 1.151 38.885 38.460 -1.209 0.000 1.298 195 Y HN 0.355 nan 8.280 nan 0.000 0.459 196 D N 0.908 121.207 120.400 -0.167 0.000 2.248 196 D HA 0.605 2.112 4.640 -5.222 0.000 0.246 196 D C -1.186 175.097 176.300 -0.028 0.000 1.027 196 D CA 0.264 54.176 54.000 -0.147 0.000 0.853 196 D CB 1.625 42.374 40.800 -0.085 0.000 1.243 196 D HN 0.833 nan 8.370 nan 0.000 0.462 197 F N -0.841 119.092 119.950 -0.029 0.000 2.902 197 F HA 0.602 1.996 4.527 -5.222 0.000 0.368 197 F C 0.116 175.941 175.800 0.041 0.000 1.202 197 F CA -0.969 57.059 58.000 0.048 0.000 1.109 197 F CB -0.185 38.894 39.000 0.132 0.000 1.418 197 F HN 0.476 nan 8.300 nan 0.000 0.527 198 N N 1.792 120.514 118.700 0.036 0.000 2.399 198 N HA 0.806 2.413 4.740 -5.222 0.000 0.295 198 N C -0.844 174.709 175.510 0.072 0.000 1.048 198 N CA -0.641 52.433 53.050 0.040 0.000 0.886 198 N CB 2.472 40.966 38.487 0.012 0.000 1.185 198 N HN 0.722 nan 8.380 nan 0.000 0.487 199 L N 1.545 122.810 121.223 0.070 0.000 2.431 199 L HA 0.724 1.931 4.340 -5.222 0.000 0.260 199 L C 1.345 178.249 176.870 0.056 0.000 1.098 199 L CA 1.240 56.130 54.840 0.083 0.000 0.800 199 L CB 0.778 42.877 42.059 0.068 0.000 1.210 199 L HN 1.292 nan 8.230 nan 0.000 0.465 205 V N 0.594 120.522 119.914 0.023 0.000 2.694 205 V HA 0.398 1.385 4.120 -5.222 0.000 0.306 205 V C -1.693 174.399 176.094 -0.003 0.000 1.054 205 V CA -0.825 61.494 62.300 0.031 0.000 1.161 205 V CB 0.649 32.516 31.823 0.073 0.000 0.916 205 V HN 0.542 nan 8.190 nan 0.000 0.490 206 P HA 0.390 nan 4.420 nan 0.000 0.275 206 P C -0.521 176.543 177.300 -0.392 0.000 1.228 206 P CA -0.288 62.653 63.100 -0.265 0.000 0.786 206 P CB 0.743 32.287 31.700 -0.260 0.000 0.927 207 E N 0.467 120.162 120.200 -0.841 0.000 2.392 207 E HA 0.602 1.819 4.350 -5.222 0.000 0.269 207 E C -1.102 174.759 176.600 -1.231 0.000 0.924 207 E CA -0.566 55.258 56.400 -0.959 0.000 0.784 207 E CB 1.347 30.482 29.700 -0.942 0.000 1.292 207 E HN 0.263 nan 8.360 nan 0.000 0.447 208 F N 0.777 120.637 119.950 -0.150 0.000 2.532 208 F HA 0.356 1.732 4.527 -5.252 0.000 0.321 208 F C -0.298 175.649 175.800 0.244 0.000 1.089 208 F CA -1.140 56.924 58.000 0.106 0.000 0.926 208 F CB 0.785 39.926 39.000 0.236 0.000 1.168 208 F HN 0.179 nan 8.300 nan 0.000 0.459 209 L N 2.726 124.245 121.223 0.494 0.000 2.456 209 L HA 0.322 1.529 4.340 -5.222 0.000 0.272 209 L C -0.409 176.501 176.870 0.067 0.000 1.189 209 L CA 0.089 55.125 54.840 0.327 0.000 0.846 209 L CB 0.754 42.995 42.059 0.303 0.000 1.111 209 L HN 0.376 nan 8.230 nan 0.000 0.475 210 V N 5.679 125.533 119.914 -0.099 0.000 2.334 210 V HA 0.175 1.162 4.120 -5.222 0.000 0.281 210 V C -0.586 175.411 176.094 -0.161 0.000 1.016 210 V CA -0.738 61.280 62.300 -0.470 0.000 0.832 210 V CB 0.749 32.305 31.823 -0.445 0.000 0.999 210 V HN 0.575 nan 8.190 nan 0.000 0.439 211 Y N 4.748 124.889 120.300 -0.266 0.000 2.504 211 Y HA 0.203 1.598 4.550 -5.258 0.000 0.351 211 Y C 1.047 176.932 175.900 -0.025 0.000 0.988 211 Y CA -0.373 57.642 58.100 -0.141 0.000 1.239 211 Y CB 0.626 39.003 38.460 -0.138 0.000 1.128 211 Y HN 0.692 nan 8.280 nan 0.000 0.525 212 F N 7.813 127.575 119.950 -0.312 0.000 2.091 212 F HA -0.135 1.265 4.527 -5.211 0.000 0.299 212 F C -0.900 174.797 175.800 -0.171 0.000 1.103 212 F CA 1.464 59.361 58.000 -0.171 0.000 1.228 212 F CB -1.021 37.947 39.000 -0.053 0.000 0.984 212 F HN 0.483 nan 8.300 nan 0.000 0.477 213 P HA -0.208 nan 4.420 nan 0.000 0.217 213 P C 1.779 179.050 177.300 -0.048 0.000 1.148 213 P CA 1.377 64.396 63.100 -0.134 0.000 0.828 213 P CB -0.144 31.439 31.700 -0.195 0.000 0.783 214 L N -1.077 120.154 121.223 0.014 0.000 2.044 214 L HA -0.051 1.156 4.340 -5.222 0.000 0.205 214 L C 2.141 179.049 176.870 0.063 0.000 1.075 214 L CA 1.517 56.434 54.840 0.127 0.000 0.747 214 L CB -1.592 40.609 42.059 0.238 0.000 0.903 214 L HN -0.163 nan 8.230 nan 0.000 0.435 215 L N 0.672 121.877 121.223 -0.029 0.000 1.997 215 L HA -0.323 0.884 4.340 -5.222 0.000 0.216 215 L C 2.437 179.151 176.870 -0.261 0.000 1.074 215 L CA 2.288 57.055 54.840 -0.122 0.000 0.763 215 L CB -1.256 40.599 42.059 -0.339 0.000 0.890 215 L HN 0.534 nan 8.230 nan 0.000 0.434 216 N N -0.451 118.035 118.700 -0.357 0.000 2.069 216 N HA -0.244 1.363 4.740 -5.222 0.000 0.196 216 N C 1.758 177.252 175.510 -0.026 0.000 1.024 216 N CA 1.944 54.947 53.050 -0.078 0.000 0.869 216 N CB -0.135 38.362 38.487 0.017 0.000 1.035 216 N HN 0.496 nan 8.380 nan 0.000 0.434 217 E N 0.158 120.353 120.200 -0.008 0.000 2.046 217 E HA -0.057 1.160 4.350 -5.222 0.000 0.190 217 E C 2.191 178.786 176.600 -0.010 0.000 0.982 217 E CA 0.569 56.981 56.400 0.020 0.000 0.800 217 E CB -0.354 29.380 29.700 0.057 0.000 0.756 217 E HN 0.514 nan 8.360 nan 0.000 0.449 218 M N 0.522 120.127 119.600 0.008 0.000 2.195 218 M HA -0.165 1.182 4.480 -5.222 0.000 0.260 218 M C 2.255 178.502 176.300 -0.088 0.000 1.066 218 M CA 1.599 56.900 55.300 0.003 0.000 1.089 218 M CB -0.341 32.304 32.600 0.075 0.000 1.377 218 M HN 0.029 nan 8.290 nan 0.000 0.411 219 A N 0.005 122.723 122.820 -0.170 0.000 2.066 219 A HA -0.080 1.107 4.320 -5.222 0.000 0.218 219 A C 2.019 179.518 177.584 -0.141 0.000 1.157 219 A CA 0.966 52.857 52.037 -0.243 0.000 0.670 219 A CB -0.272 18.299 19.000 -0.714 0.000 0.804 219 A HN 0.283 nan 8.150 nan 0.000 0.453 220 K N 0.532 120.869 120.400 -0.104 0.000 2.209 220 K HA -0.155 1.032 4.320 -5.222 0.000 0.204 220 K C 1.743 178.264 176.600 -0.132 0.000 1.048 220 K CA 1.411 57.659 56.287 -0.064 0.000 0.940 220 K CB -0.315 32.169 32.500 -0.027 0.000 0.729 220 K HN 0.638 nan 8.250 nan 0.000 0.451 221 K N 0.403 120.653 120.400 -0.249 0.000 2.147 221 K HA -0.147 1.040 4.320 -5.222 0.000 0.205 221 K C 0.615 176.814 176.600 -0.668 0.000 1.049 221 K CA 1.218 57.221 56.287 -0.474 0.000 0.936 221 K CB 0.019 32.128 32.500 -0.652 0.000 0.722 221 K HN 0.101 nan 8.250 nan 0.000 0.446 222 Y N 0.717 120.970 120.300 -0.079 0.000 2.683 222 Y HA 0.177 1.587 4.550 -5.234 0.000 0.297 222 Y C 0.135 176.006 175.900 -0.049 0.000 1.147 222 Y CA -0.526 57.528 58.100 -0.076 0.000 1.274 222 Y CB -0.260 38.130 38.460 -0.117 0.000 1.143 222 Y HN 0.158 nan 8.280 nan 0.000 0.527 223 N N 0.400 119.106 118.700 0.010 0.000 2.735 223 N HA -0.182 1.425 4.740 -5.222 0.000 0.248 223 N C -0.891 174.654 175.510 0.059 0.000 1.083 223 N CA 0.489 53.556 53.050 0.028 0.000 0.703 223 N CB -0.753 37.753 38.487 0.031 0.000 1.005 223 N HN 0.131 nan 8.380 nan 0.000 0.550 224 M N 0.194 119.832 119.600 0.063 0.000 2.478 224 M HA 0.383 1.730 4.480 -5.222 0.000 0.327 224 M C 0.522 176.925 176.300 0.172 0.000 1.187 224 M CA -0.284 55.084 55.300 0.114 0.000 1.022 224 M CB 1.600 34.238 32.600 0.062 0.000 1.629 224 M HN 0.203 nan 8.290 nan 0.000 0.461 225 K N 2.198 122.764 120.400 0.277 0.000 2.482 225 K HA 0.362 1.549 4.320 -5.222 0.000 0.251 225 K C -1.518 175.328 176.600 0.410 0.000 0.936 225 K CA -0.814 55.654 56.287 0.303 0.000 0.791 225 K CB 2.260 34.870 32.500 0.185 0.000 1.213 225 K HN 0.592 nan 8.250 nan 0.000 0.428 226 L N 5.599 127.067 121.223 0.408 0.000 2.654 226 L HA -0.037 1.170 4.340 -5.222 0.000 0.271 226 L C 0.714 177.613 176.870 0.050 0.000 1.169 226 L CA 0.491 55.398 54.840 0.111 0.000 0.947 226 L CB 0.520 42.651 42.059 0.121 0.000 1.232 226 L HN 0.644 nan 8.230 nan 0.000 0.486 227 V N 5.826 125.716 119.914 -0.040 0.000 2.221 227 V HA -0.119 0.868 4.120 -5.222 0.000 0.240 227 V C 0.223 176.301 176.094 -0.027 0.000 1.041 227 V CA 1.822 64.106 62.300 -0.027 0.000 0.991 227 V CB -0.817 30.969 31.823 -0.062 0.000 0.634 227 V HN 0.887 nan 8.190 nan 0.000 0.450 228 Y N -1.448 118.841 120.300 -0.018 0.000 2.670 228 Y HA 0.725 2.140 4.550 -5.225 0.000 0.334 228 Y C -0.785 175.013 175.900 -0.170 0.000 1.185 228 Y CA -2.592 55.472 58.100 -0.060 0.000 1.053 228 Y CB 1.290 39.744 38.460 -0.009 0.000 1.298 228 Y HN 0.045 nan 8.280 nan 0.000 0.459 229 K N 2.054 122.515 120.400 0.103 0.000 2.426 229 K HA 0.649 1.836 4.320 -5.222 0.000 0.254 229 K C -1.859 174.679 176.600 -0.104 0.000 0.936 229 K CA -0.741 55.433 56.287 -0.188 0.000 0.801 229 K CB 1.418 33.513 32.500 -0.676 0.000 1.139 229 K HN 0.895 nan 8.250 nan 0.000 0.424 230 K N 2.310 122.658 120.400 -0.086 0.000 2.553 230 K HA 0.149 1.336 4.320 -5.222 0.000 0.250 230 K C -0.730 175.896 176.600 0.044 0.000 0.953 230 K CA -0.815 55.438 56.287 -0.057 0.000 0.800 230 K CB 2.008 34.444 32.500 -0.107 0.000 1.243 230 K HN 0.858 nan 8.250 nan 0.000 0.435 231 T N -0.673 113.933 114.554 0.087 0.000 2.906 231 T HA 0.019 1.236 4.350 -5.222 0.000 0.320 231 T C 1.150 176.087 174.700 0.395 0.000 1.088 231 T CA -0.067 62.153 62.100 0.200 0.000 1.120 231 T CB 0.163 69.115 68.868 0.139 0.000 1.000 231 T HN 0.344 nan 8.240 nan 0.000 0.550 232 F N 1.094 121.185 119.950 0.235 0.000 2.202 232 F HA 0.027 1.423 4.527 -5.217 0.000 0.301 232 F C 2.118 178.183 175.800 0.442 0.000 1.082 232 F CA 0.682 58.909 58.000 0.378 0.000 1.313 232 F CB -0.812 38.466 39.000 0.464 0.000 1.024 232 F HN 0.491 nan 8.300 nan 0.000 0.495 233 L N -0.947 120.557 121.223 0.470 0.000 2.072 233 L HA -0.161 1.046 4.340 -5.222 0.000 0.205 233 L C 2.301 179.340 176.870 0.282 0.000 1.079 233 L CA 1.207 56.241 54.840 0.324 0.000 0.752 233 L CB -0.728 41.408 42.059 0.127 0.000 0.906 233 L HN 0.064 nan 8.230 nan 0.000 0.436 234 E N -0.098 120.229 120.200 0.210 0.000 2.038 234 E HA -0.264 0.953 4.350 -5.222 0.000 0.195 234 E C 2.066 178.773 176.600 0.178 0.000 1.000 234 E CA 1.570 58.053 56.400 0.139 0.000 0.803 234 E CB -0.164 29.586 29.700 0.083 0.000 0.750 234 E HN 0.264 nan 8.360 nan 0.000 0.448 235 F N 0.366 120.346 119.950 0.050 0.000 2.134 235 F HA -0.231 1.170 4.527 -5.211 0.000 0.299 235 F C 2.208 178.042 175.800 0.057 0.000 1.097 235 F CA 1.376 59.357 58.000 -0.032 0.000 1.264 235 F CB -0.543 38.403 39.000 -0.090 0.000 1.001 235 F HN 0.081 nan 8.300 nan 0.000 0.479 236 Y N 1.288 121.700 120.300 0.185 0.000 2.081 236 Y HA -0.271 1.145 4.550 -5.223 0.000 0.280 236 Y C 2.417 178.408 175.900 0.151 0.000 1.163 236 Y CA 2.315 60.587 58.100 0.286 0.000 1.135 236 Y CB -0.653 38.145 38.460 0.562 0.000 0.970 236 Y HN 0.007 nan 8.280 nan 0.000 0.498 237 E N 0.557 120.741 120.200 -0.026 0.000 2.085 237 E HA -0.252 0.965 4.350 -5.222 0.000 0.194 237 E C 2.164 178.629 176.600 -0.225 0.000 0.994 237 E CA 1.464 57.743 56.400 -0.202 0.000 0.801 237 E CB -0.409 29.265 29.700 -0.042 0.000 0.743 237 E HN 0.722 nan 8.360 nan 0.000 0.453 238 E N 0.434 120.521 120.200 -0.189 0.000 2.033 238 E HA -0.213 1.004 4.350 -5.222 0.000 0.199 238 E C 1.845 178.274 176.600 -0.285 0.000 1.011 238 E CA 1.313 57.571 56.400 -0.237 0.000 0.815 238 E CB 0.214 29.739 29.700 -0.292 0.000 0.755 238 E HN -0.063 nan 8.360 nan 0.000 0.451 239 K N 0.271 120.456 120.400 -0.358 0.000 2.116 239 K HA -0.065 1.122 4.320 -5.222 0.000 0.203 239 K C 2.008 178.541 176.600 -0.111 0.000 1.052 239 K CA 0.396 56.491 56.287 -0.320 0.000 0.952 239 K CB -0.376 31.811 32.500 -0.522 0.000 0.729 239 K HN 0.198 nan 8.250 nan 0.000 0.446 240 I N 1.912 122.396 120.570 -0.144 0.000 3.241 240 I HA -0.154 0.883 4.170 -5.222 0.000 0.280 240 I C 1.623 177.655 176.117 -0.141 0.000 1.320 240 I CA 0.978 62.186 61.300 -0.153 0.000 1.413 240 I CB -0.054 37.610 38.000 -0.560 0.000 1.060 240 I HN 0.045 nan 8.210 nan 0.000 0.500 241 K N 0.098 120.409 120.400 -0.148 0.000 2.103 241 K HA -0.093 1.094 4.320 -5.222 0.000 0.204 241 K C 1.025 177.581 176.600 -0.075 0.000 1.052 241 K CA 0.270 56.491 56.287 -0.111 0.000 0.945 241 K CB -0.267 32.162 32.500 -0.118 0.000 0.722 241 K HN 0.259 nan 8.250 nan 0.000 0.443 242 N N 1.718 120.376 118.700 -0.070 0.000 2.454 242 N HA -0.041 1.566 4.740 -5.222 0.000 0.260 242 N C -0.059 175.443 175.510 -0.014 0.000 1.218 242 N CA 0.389 53.411 53.050 -0.046 0.000 0.904 242 N CB 0.740 39.192 38.487 -0.058 0.000 1.065 242 N HN 0.089 nan 8.380 nan 0.000 0.462 243 N N 1.153 119.845 118.700 -0.013 0.000 2.416 243 N HA -0.087 1.520 4.740 -5.222 0.000 0.177 243 N C 1.095 176.614 175.510 0.016 0.000 1.036 243 N CA 0.426 53.475 53.050 -0.002 0.000 0.901 243 N CB 0.280 38.761 38.487 -0.009 0.000 0.976 243 N HN 0.495 nan 8.380 nan 0.000 0.444 244 E N 0.570 120.780 120.200 0.016 0.000 2.072 244 E HA -0.063 1.154 4.350 -5.222 0.000 0.191 244 E C 1.504 178.150 176.600 0.077 0.000 0.985 244 E CA 0.865 57.283 56.400 0.030 0.000 0.801 244 E CB -0.518 29.188 29.700 0.011 0.000 0.750 244 E HN 0.480 nan 8.360 nan 0.000 0.452 245 N N 0.751 119.512 118.700 0.102 0.000 2.025 245 N HA -0.145 1.462 4.740 -5.222 0.000 0.194 245 N C 1.733 177.451 175.510 0.346 0.000 1.044 245 N CA 1.586 54.800 53.050 0.274 0.000 0.851 245 N CB -0.495 38.133 38.487 0.236 0.000 1.036 245 N HN 0.234 nan 8.380 nan 0.000 0.422 246 K N 0.469 120.959 120.400 0.150 0.000 2.001 246 K HA -0.112 1.075 4.320 -5.222 0.000 0.214 246 K C 2.057 178.649 176.600 -0.012 0.000 1.050 246 K CA 1.612 57.904 56.287 0.009 0.000 0.934 246 K CB -0.166 32.329 32.500 -0.009 0.000 0.718 246 K HN 0.102 nan 8.250 nan 0.000 0.443 247 M N 0.525 120.137 119.600 0.021 0.000 2.202 247 M HA -0.201 1.146 4.480 -5.222 0.000 0.262 247 M C 2.131 178.448 176.300 0.028 0.000 1.063 247 M CA 1.122 56.431 55.300 0.015 0.000 1.097 247 M CB -0.269 32.342 32.600 0.018 0.000 1.382 247 M HN 0.222 nan 8.290 nan 0.000 0.413 248 L N 0.178 121.449 121.223 0.080 0.000 2.027 248 L HA -0.131 1.076 4.340 -5.222 0.000 0.206 248 L C 2.129 179.040 176.870 0.069 0.000 1.074 248 L CA 1.611 56.524 54.840 0.122 0.000 0.745 248 L CB -0.812 41.388 42.059 0.236 0.000 0.898 248 L HN 0.207 nan 8.230 nan 0.000 0.433 249 L N -0.132 121.041 121.223 -0.083 0.000 2.081 249 L HA -0.241 0.966 4.340 -5.222 0.000 0.212 249 L C 2.455 179.230 176.870 -0.159 0.000 1.080 249 L CA 1.891 56.512 54.840 -0.366 0.000 0.754 249 L CB -0.782 40.693 42.059 -0.973 0.000 0.893 249 L HN 0.321 nan 8.230 nan 0.000 0.433 250 K N -1.025 119.313 120.400 -0.104 0.000 2.025 250 K HA -0.115 1.071 4.320 -5.222 0.000 0.207 250 K C 2.127 178.722 176.600 -0.009 0.000 1.049 250 K CA 1.415 57.670 56.287 -0.053 0.000 0.933 250 K CB -0.189 32.286 32.500 -0.042 0.000 0.714 250 K HN 0.311 nan 8.250 nan 0.000 0.438 251 R N 0.434 120.938 120.500 0.006 0.000 2.105 251 R HA -0.109 1.098 4.340 -5.222 0.000 0.239 251 R C 2.310 178.631 176.300 0.036 0.000 1.135 251 R CA 1.588 57.702 56.100 0.024 0.000 0.967 251 R CB -0.288 30.030 30.300 0.031 0.000 0.861 251 R HN 0.255 nan 8.270 nan 0.000 0.442 252 M N 0.639 120.264 119.600 0.041 0.000 2.123 252 M HA -0.105 1.242 4.480 -5.222 0.000 0.263 252 M C 1.994 178.339 176.300 0.074 0.000 1.069 252 M CA 1.540 56.875 55.300 0.058 0.000 1.133 252 M CB -0.600 32.046 32.600 0.076 0.000 1.356 252 M HN 0.212 nan 8.290 nan 0.000 0.415 289 P HA 0.323 nan 4.420 nan 0.000 0.269 289 P C 0.729 177.910 177.300 -0.199 0.000 1.209 289 P CA -0.363 62.416 63.100 -0.535 0.000 0.776 289 P CB 0.617 31.915 31.700 -0.670 0.000 0.876 290 L N 0.073 121.283 121.223 -0.022 0.000 2.492 290 L HA 0.178 1.384 4.340 -5.222 0.000 0.223 290 L C 1.317 178.267 176.870 0.133 0.000 1.132 290 L CA 0.416 55.289 54.840 0.055 0.000 0.850 290 L CB -0.553 41.518 42.059 0.022 0.000 0.966 290 L HN 0.490 nan 8.230 nan 0.000 0.454 291 G N -2.149 106.777 108.800 0.210 0.000 2.735 291 G HA2 0.470 1.297 3.960 -5.222 0.000 0.301 291 G HA3 0.470 1.297 3.960 -5.222 0.000 0.301 291 G C 0.376 175.421 174.900 0.242 0.000 1.279 291 G CA 0.519 45.732 45.100 0.189 0.000 1.019 291 G HN -0.006 nan 8.290 nan 0.000 0.497 292 T N -1.418 113.159 114.554 0.037 0.000 12.481 292 T HA -0.255 0.962 4.350 -5.222 0.000 0.418 292 T C 0.652 175.095 174.700 -0.428 0.000 1.450 292 T CA 1.723 63.742 62.100 -0.136 0.000 2.393 292 T CB -1.508 67.351 68.868 -0.016 0.000 2.837 292 T HN 0.528 nan 8.240 nan 0.000 0.792 293 L N 1.060 121.887 121.223 -0.660 0.000 2.301 293 L HA 0.690 1.896 4.340 -5.222 0.000 0.264 293 L C 0.675 177.237 176.870 -0.514 0.000 1.016 293 L CA -0.884 53.384 54.840 -0.954 0.000 0.821 293 L CB 1.959 42.852 42.059 -1.944 0.000 1.346 293 L HN 0.461 nan 8.230 nan 0.000 0.429 294 S N -0.151 115.335 115.700 -0.357 0.000 2.632 294 S HA 0.344 1.681 4.470 -5.222 0.000 0.267 294 S C 1.028 175.628 174.600 0.001 0.000 1.276 294 S CA 0.071 58.206 58.200 -0.108 0.000 0.998 294 S CB 1.560 64.718 63.200 -0.070 0.000 0.953 294 S HN 0.684 nan 8.310 nan 0.000 0.547 295 K N 1.429 121.896 120.400 0.112 0.000 2.044 295 K HA -0.102 1.085 4.320 -5.222 0.000 0.210 295 K C 2.339 179.026 176.600 0.145 0.000 1.049 295 K CA 2.494 58.884 56.287 0.171 0.000 0.927 295 K CB -1.853 30.714 32.500 0.112 0.000 0.713 295 K HN 0.707 nan 8.250 nan 0.000 0.443 296 S N 0.592 116.347 115.700 0.092 0.000 2.423 296 S HA -0.103 1.234 4.470 -5.222 0.000 0.231 296 S C 2.050 176.697 174.600 0.078 0.000 1.014 296 S CA 1.367 59.634 58.200 0.111 0.000 0.965 296 S CB -0.052 63.204 63.200 0.094 0.000 0.785 296 S HN 0.746 nan 8.310 nan 0.000 0.495 297 E N 0.251 120.429 120.200 -0.037 0.000 2.051 297 E HA -0.076 1.141 4.350 -5.222 0.000 0.189 297 E C 1.724 178.206 176.600 -0.197 0.000 0.979 297 E CA 0.792 57.096 56.400 -0.160 0.000 0.803 297 E CB -0.174 29.339 29.700 -0.312 0.000 0.761 297 E HN 0.584 nan 8.360 nan 0.000 0.451 298 W N 1.798 123.001 121.300 -0.162 0.000 2.318 298 W HA -0.222 1.302 4.660 -5.226 0.000 0.313 298 W C 2.207 178.667 176.519 -0.098 0.000 1.221 298 W CA 0.944 58.183 57.345 -0.176 0.000 1.266 298 W CB -0.067 29.299 29.460 -0.156 0.000 1.150 298 W HN 0.125 nan 8.180 nan 0.000 0.496 299 E N -0.178 120.131 120.200 0.183 0.000 2.118 299 E HA -0.221 0.996 4.350 -5.222 0.000 0.195 299 E C 2.259 178.771 176.600 -0.146 0.000 0.992 299 E CA 1.245 57.706 56.400 0.101 0.000 0.804 299 E CB -0.429 29.407 29.700 0.227 0.000 0.741 299 E HN 0.307 nan 8.360 nan 0.000 0.458 300 A N 1.171 123.850 122.820 -0.236 0.000 1.872 300 A HA -0.157 1.030 4.320 -5.222 0.000 0.214 300 A C 2.491 179.970 177.584 -0.174 0.000 1.187 300 A CA 1.946 53.693 52.037 -0.483 0.000 0.614 300 A CB -1.011 17.826 19.000 -0.272 0.000 0.826 300 A HN 0.383 nan 8.150 nan 0.000 0.442 301 T N -1.037 113.553 114.554 0.060 0.000 2.821 301 T HA -0.168 1.049 4.350 -5.222 0.000 0.267 301 T C 2.002 176.888 174.700 0.310 0.000 1.046 301 T CA 1.909 64.219 62.100 0.350 0.000 1.139 301 T CB -1.039 68.179 68.868 0.582 0.000 0.871 301 T HN 0.692 nan 8.240 nan 0.000 0.454 302 S N 1.881 117.720 115.700 0.232 0.000 2.462 302 S HA -0.044 1.293 4.470 -5.222 0.000 0.243 302 S C 1.964 176.584 174.600 0.032 0.000 1.003 302 S CA 0.848 59.169 58.200 0.201 0.000 0.970 302 S CB -1.135 62.157 63.200 0.153 0.000 0.762 302 S HN 0.605 nan 8.310 nan 0.000 0.510 303 I N -0.072 120.407 120.570 -0.152 0.000 2.454 303 I HA -0.101 0.936 4.170 -5.222 0.000 0.254 303 I C 0.662 176.522 176.117 -0.428 0.000 1.156 303 I CA 0.893 61.997 61.300 -0.326 0.000 1.433 303 I CB -0.246 37.436 38.000 -0.530 0.000 1.082 303 I HN 0.318 nan 8.210 nan 0.000 0.432 304 Y N 0.860 120.952 120.300 -0.346 0.000 2.326 304 Y HA 0.446 1.855 4.550 -5.234 0.000 0.324 304 Y C 0.082 175.810 175.900 -0.287 0.000 1.291 304 Y CA -1.138 56.622 58.100 -0.567 0.000 1.348 304 Y CB 0.822 38.402 38.460 -1.467 0.000 1.294 304 Y HN -0.147 nan 8.280 nan 0.000 0.525 305 L N -0.146 121.141 121.223 0.106 0.000 2.350 305 L HA 0.885 2.092 4.340 -5.222 0.000 0.260 305 L C -0.723 176.336 176.870 0.314 0.000 1.015 305 L CA -1.543 53.459 54.840 0.270 0.000 0.821 305 L CB 0.750 42.877 42.059 0.113 0.000 1.370 305 L HN 0.376 nan 8.230 nan 0.000 0.416 306 V N -0.367 119.646 119.914 0.165 0.000 2.837 306 V HA 0.889 1.876 4.120 -5.222 0.000 0.310 306 V C -0.583 175.460 176.094 -0.085 0.000 1.059 306 V CA -0.385 61.831 62.300 -0.139 0.000 1.004 306 V CB 1.320 32.784 31.823 -0.599 0.000 1.045 306 V HN 1.054 nan 8.190 nan 0.000 0.465 307 F N 0.963 120.785 119.950 -0.212 0.000 2.619 307 F HA 0.999 2.424 4.527 -5.170 0.000 0.308 307 F C -0.504 174.995 175.800 -0.502 0.000 1.097 307 F CA -0.878 56.950 58.000 -0.285 0.000 0.953 307 F CB 1.239 40.184 39.000 -0.092 0.000 1.287 307 F HN 0.930 nan 8.300 nan 0.000 0.446 308 A N 2.612 125.158 122.820 -0.458 0.000 2.422 308 A HA 0.841 2.028 4.320 -5.222 0.000 0.302 308 A C -2.070 175.284 177.584 -0.384 0.000 1.041 308 A CA -0.585 51.111 52.037 -0.568 0.000 0.708 308 A CB 0.909 19.348 19.000 -0.934 0.000 1.257 308 A HN 0.695 nan 8.150 nan 0.000 0.414 309 F N 0.348 120.340 119.950 0.070 0.000 2.546 309 F HA 0.603 1.984 4.527 -5.243 0.000 0.320 309 F C 0.451 176.392 175.800 0.236 0.000 1.076 309 F CA -0.350 57.767 58.000 0.195 0.000 0.928 309 F CB 2.223 41.396 39.000 0.289 0.000 1.189 309 F HN 0.661 nan 8.300 nan 0.000 0.465 310 E N 1.845 122.267 120.200 0.370 0.000 2.187 310 E HA 0.294 1.511 4.350 -5.222 0.000 0.268 310 E C -1.177 175.487 176.600 0.107 0.000 0.896 310 E CA -1.177 55.316 56.400 0.156 0.000 0.766 310 E CB 1.493 31.278 29.700 0.141 0.000 1.142 310 E HN 0.371 nan 8.360 nan 0.000 0.408 311 K N 3.162 123.562 120.400 -0.001 0.000 2.349 311 K HA 0.077 1.264 4.320 -5.222 0.000 0.288 311 K C -0.369 176.232 176.600 0.001 0.000 1.058 311 K CA 0.313 56.609 56.287 0.015 0.000 0.953 311 K CB 0.649 33.143 32.500 -0.009 0.000 0.997 311 K HN 0.429 nan 8.250 nan 0.000 0.477 312 Q N 1.818 121.637 119.800 0.032 0.000 2.222 312 Q HA 0.267 1.474 4.340 -5.222 0.000 0.211 312 Q C 0.272 176.282 176.000 0.018 0.000 1.013 312 Q CA -0.424 55.397 55.803 0.030 0.000 0.993 312 Q CB 0.435 29.200 28.738 0.046 0.000 1.151 312 Q HN 0.799 nan 8.270 nan 0.000 0.544 313 Q N 0.000 119.811 119.800 0.018 0.000 2.315 313 Q HA 0.000 1.207 4.340 -5.222 0.000 0.214 313 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 313 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 313 Q HN 0.000 nan 8.270 nan 0.000 0.481