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 2fk6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELLFLGTGA GIPAKARNVT SVALKLLEER RSVWLFDCGE ATQHQMLHTT DATA SEQUENCE IKPRKIEKIF ITHMAGDHVY GLPGLLGSRS FQGGEDELTV YGPKGIKAFI DATA SEQUENCE ETSLAVTKTH LTYPLAIQEI EEGIVFEDDQ FIVTAVSVIH GVEAFGYRVQ DATA SEQUENCE EKDVPGSLKA DVLKEMNIPP GPVYQKIKKG ETVTLEDGRI INGNDFLEPP DATA SEQUENCE KKGRSVVFSG DTRVSDKLKE LARDCDVMVH EATFAKEDRK LAYDYYHSTT DATA SEQUENCE EQAAVTAKEA RAKQLILTHI SARYQGDASL ELQKEAVDVF PNSVAAYDFL DATA SEQUENCE EVNVPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 3.777 123.954 120.200 -0.039 0.000 2.340 2 E HA 0.627 4.977 4.350 0.000 0.000 0.273 2 E C -1.436 175.126 176.600 -0.064 0.000 0.891 2 E CA -0.656 55.723 56.400 -0.034 0.000 0.757 2 E CB 2.680 32.372 29.700 -0.013 0.000 1.231 2 E HN 0.676 nan 8.360 nan 0.000 0.439 3 L N 2.447 123.618 121.223 -0.086 0.000 2.257 3 L HA 0.444 4.784 4.340 0.000 0.000 0.290 3 L C -0.769 175.988 176.870 -0.189 0.000 1.044 3 L CA -0.619 54.095 54.840 -0.211 0.000 0.810 3 L CB 0.660 42.552 42.059 -0.278 0.000 1.193 3 L HN 0.380 nan 8.230 nan 0.000 0.425 4 L N 4.562 125.653 121.223 -0.220 0.000 2.353 4 L HA 0.473 4.813 4.340 0.000 0.000 0.270 4 L C -0.952 175.824 176.870 -0.157 0.000 1.003 4 L CA -0.534 54.260 54.840 -0.077 0.000 0.862 4 L CB 0.693 42.759 42.059 0.011 0.000 1.221 4 L HN 0.319 nan 8.230 nan 0.000 0.430 5 F N 5.128 125.049 119.950 -0.049 0.000 2.506 5 F HA 0.129 4.656 4.527 0.000 0.000 0.371 5 F C 1.048 176.762 175.800 -0.143 0.000 1.078 5 F CA -0.089 57.864 58.000 -0.078 0.000 1.195 5 F CB 0.710 39.634 39.000 -0.125 0.000 1.099 5 F HN 0.467 nan 8.300 nan 0.000 0.548 6 L N 2.658 123.866 121.223 -0.024 0.000 2.513 6 L HA 0.340 4.680 4.340 0.000 0.000 0.222 6 L C 0.983 177.732 176.870 -0.201 0.000 1.096 6 L CA 0.071 54.809 54.840 -0.171 0.000 0.857 6 L CB 0.030 42.048 42.059 -0.068 0.000 1.026 6 L HN 0.752 nan 8.230 nan 0.000 0.469 7 G N -0.673 108.090 108.800 -0.061 0.000 2.552 7 G HA2 0.345 4.305 3.960 0.000 0.000 0.288 7 G HA3 0.345 4.305 3.960 0.000 0.000 0.288 7 G C 0.063 174.978 174.900 0.026 0.000 1.358 7 G CA -0.033 45.041 45.100 -0.043 0.000 1.305 7 G HN -0.058 nan 8.290 nan 0.000 0.602 8 T N -0.303 114.254 114.554 0.006 0.000 3.092 8 T HA 0.429 4.779 4.350 0.000 0.000 0.258 8 T C 1.411 176.084 174.700 -0.045 0.000 1.031 8 T CA 0.498 62.606 62.100 0.013 0.000 0.925 8 T CB 0.776 69.630 68.868 -0.024 0.000 1.036 8 T HN 0.818 nan 8.240 nan 0.000 0.544 9 G N 1.261 110.018 108.800 -0.071 0.000 2.527 9 G HA2 0.545 4.505 3.960 0.000 0.000 0.279 9 G HA3 0.545 4.505 3.960 0.000 0.000 0.279 9 G C -0.306 174.368 174.900 -0.376 0.000 1.374 9 G CA -0.292 44.719 45.100 -0.148 0.000 1.053 9 G HN 0.955 nan 8.290 nan 0.000 0.539 10 A N -3.282 119.300 122.820 -0.398 0.000 2.555 10 A HA 0.681 5.001 4.320 0.000 0.000 0.297 10 A C 0.760 178.206 177.584 -0.231 0.000 1.060 10 A CA 0.484 52.127 52.037 -0.656 0.000 0.710 10 A CB 0.782 19.304 19.000 -0.797 0.000 1.282 10 A HN 2.532 nan 8.150 nan 0.000 0.399 11 G N 0.872 109.627 108.800 -0.074 0.000 4.300 11 G HA2 -0.172 3.788 3.960 0.000 0.000 0.222 11 G HA3 -0.172 3.788 3.960 0.000 0.000 0.222 11 G C 0.501 175.411 174.900 0.015 0.000 1.344 11 G CA 1.599 46.704 45.100 0.008 0.000 1.014 11 G HN 2.379 nan 8.290 nan 0.000 0.641 12 I N -1.226 119.337 120.570 -0.012 0.000 2.913 12 I HA 0.648 4.818 4.170 0.000 0.000 0.302 12 I C -2.657 173.456 176.117 -0.006 0.000 1.246 12 I CA -2.906 58.400 61.300 0.009 0.000 1.010 12 I CB 0.880 38.889 38.000 0.016 0.000 1.259 12 I HN 0.209 nan 8.210 nan 0.000 0.434 13 P HA 0.392 nan 4.420 nan 0.000 0.269 13 P C -0.822 176.476 177.300 -0.002 0.000 1.209 13 P CA 0.032 63.133 63.100 0.001 0.000 0.776 13 P CB 1.110 32.814 31.700 0.007 0.000 0.876 14 A N 2.168 124.987 122.820 -0.002 0.000 2.486 14 A HA 0.327 4.647 4.320 0.000 0.000 0.300 14 A C 0.964 178.555 177.584 0.012 0.000 1.048 14 A CA -0.759 51.278 52.037 0.001 0.000 0.696 14 A CB 1.235 20.230 19.000 -0.008 0.000 1.278 14 A HN 0.406 nan 8.150 nan 0.000 0.405 15 K N 0.821 121.231 120.400 0.016 0.000 2.218 15 K HA -0.210 4.110 4.320 0.000 0.000 0.205 15 K C 1.894 178.514 176.600 0.033 0.000 1.046 15 K CA 1.731 58.033 56.287 0.026 0.000 0.933 15 K CB -0.118 32.394 32.500 0.020 0.000 0.728 15 K HN 0.726 nan 8.250 nan 0.000 0.454 16 A N 1.211 124.045 122.820 0.023 0.000 1.898 16 A HA -0.009 4.311 4.320 0.000 0.000 0.214 16 A C 0.709 178.314 177.584 0.036 0.000 1.183 16 A CA 0.705 52.759 52.037 0.028 0.000 0.622 16 A CB 0.138 19.148 19.000 0.016 0.000 0.824 16 A HN 0.143 nan 8.150 nan 0.000 0.444 17 R N -0.871 119.639 120.500 0.017 0.000 2.604 17 R HA 0.385 4.725 4.340 0.000 0.000 0.281 17 R C -1.285 175.009 176.300 -0.010 0.000 1.020 17 R CA -0.651 55.451 56.100 0.003 0.000 0.899 17 R CB 1.220 31.512 30.300 -0.013 0.000 1.205 17 R HN 0.380 nan 8.270 nan 0.000 0.450 18 N N 0.514 119.203 118.700 -0.019 0.000 2.476 18 N HA 0.284 5.024 4.740 0.000 0.000 0.275 18 N C -0.245 175.255 175.510 -0.017 0.000 1.190 18 N CA -0.654 52.388 53.050 -0.012 0.000 0.977 18 N CB 1.106 39.587 38.487 -0.010 0.000 1.200 18 N HN 0.352 nan 8.380 nan 0.000 0.515 19 V N -0.469 119.446 119.914 0.001 0.000 2.843 19 V HA 0.225 4.345 4.120 0.000 0.000 0.305 19 V C 0.257 176.366 176.094 0.025 0.000 1.065 19 V CA -0.874 61.435 62.300 0.014 0.000 1.116 19 V CB -0.390 31.464 31.823 0.053 0.000 0.968 19 V HN 0.783 nan 8.190 nan 0.000 0.487 20 T N 2.173 116.752 114.554 0.042 0.000 2.860 20 T HA 0.233 4.583 4.350 0.000 0.000 0.295 20 T C 0.366 175.057 174.700 -0.015 0.000 1.041 20 T CA 0.788 62.900 62.100 0.020 0.000 1.132 20 T CB 0.057 68.899 68.868 -0.043 0.000 1.072 20 T HN 1.716 nan 8.240 nan 0.000 0.504 21 S N 1.105 116.814 115.700 0.015 0.000 2.462 21 S HA 0.293 4.763 4.470 0.000 0.000 0.334 21 S C -1.097 173.528 174.600 0.042 0.000 0.733 21 S CA -0.872 57.340 58.200 0.021 0.000 0.766 21 S CB 0.104 63.313 63.200 0.015 0.000 1.105 21 S HN 0.719 nan 8.310 nan 0.000 0.505 22 V N 4.191 124.145 119.914 0.066 0.000 2.417 22 V HA 0.873 4.993 4.120 0.000 0.000 0.291 22 V C 0.558 176.682 176.094 0.050 0.000 1.024 22 V CA -0.137 62.147 62.300 -0.027 0.000 0.861 22 V CB 1.519 33.329 31.823 -0.022 0.000 0.985 22 V HN 1.082 nan 8.190 nan 0.000 0.436 23 A N 5.214 128.010 122.820 -0.039 0.000 2.276 23 A HA 0.782 5.102 4.320 0.000 0.000 0.316 23 A C -0.897 176.705 177.584 0.030 0.000 1.229 23 A CA -0.446 51.620 52.037 0.048 0.000 0.851 23 A CB 0.856 19.868 19.000 0.020 0.000 1.165 23 A HN 0.768 nan 8.150 nan 0.000 0.513 24 L N 2.780 124.093 121.223 0.150 0.000 2.264 24 L HA 0.395 4.735 4.340 0.000 0.000 0.287 24 L C -0.138 176.702 176.870 -0.049 0.000 1.039 24 L CA -0.041 54.841 54.840 0.070 0.000 0.829 24 L CB 0.589 42.779 42.059 0.217 0.000 1.211 24 L HN 0.628 nan 8.230 nan 0.000 0.427 25 K N 6.196 126.551 120.400 -0.076 0.000 2.312 25 K HA 0.397 4.717 4.320 0.000 0.000 0.287 25 K C -0.292 176.218 176.600 -0.149 0.000 1.062 25 K CA -0.002 56.227 56.287 -0.096 0.000 0.934 25 K CB 0.839 33.310 32.500 -0.049 0.000 1.027 25 K HN 0.626 nan 8.250 nan 0.000 0.478 26 L N 4.779 125.875 121.223 -0.212 0.000 3.291 26 L HA 0.158 4.498 4.340 0.000 0.000 0.307 26 L C 0.892 177.689 176.870 -0.121 0.000 1.303 26 L CA -0.080 54.630 54.840 -0.217 0.000 0.949 26 L CB 0.036 41.806 42.059 -0.482 0.000 1.375 26 L HN 0.621 nan 8.230 nan 0.000 0.596 27 L N 0.611 121.789 121.223 -0.075 0.000 1.989 27 L HA -0.196 4.144 4.340 0.000 0.000 0.211 27 L C 2.509 179.369 176.870 -0.017 0.000 1.071 27 L CA 2.045 56.862 54.840 -0.038 0.000 0.749 27 L CB -0.216 41.828 42.059 -0.024 0.000 0.890 27 L HN 0.546 nan 8.230 nan 0.000 0.431 28 E N -0.187 120.006 120.200 -0.011 0.000 2.502 28 E HA -0.143 4.207 4.350 0.000 0.000 0.194 28 E C 1.271 177.878 176.600 0.012 0.000 1.062 28 E CA 0.528 56.929 56.400 0.002 0.000 0.867 28 E CB 0.257 29.958 29.700 0.003 0.000 0.888 28 E HN 0.500 nan 8.360 nan 0.000 0.510 29 E N 0.784 120.992 120.200 0.013 0.000 2.244 29 E HA 0.069 4.420 4.350 0.000 0.000 0.196 29 E C 1.129 177.777 176.600 0.080 0.000 0.939 29 E CA 0.874 57.306 56.400 0.054 0.000 0.884 29 E CB 0.528 30.288 29.700 0.099 0.000 0.850 29 E HN 0.361 nan 8.360 nan 0.000 0.481 30 R N -1.272 119.254 120.500 0.044 0.000 2.508 30 R HA 0.397 4.737 4.340 0.000 0.000 0.420 30 R C -0.091 176.231 176.300 0.037 0.000 0.866 30 R CA -0.452 55.690 56.100 0.070 0.000 1.103 30 R CB 0.084 30.463 30.300 0.132 0.000 1.657 30 R HN -0.163 nan 8.270 nan 0.000 0.562 31 R N 0.723 121.229 120.500 0.009 0.000 3.776 31 R HA -0.169 4.171 4.340 0.000 0.000 0.312 31 R C -0.859 175.437 176.300 -0.007 0.000 1.181 31 R CA 1.290 57.392 56.100 0.004 0.000 0.836 31 R CB -1.965 28.346 30.300 0.018 0.000 1.324 31 R HN 0.733 nan 8.270 nan 0.000 0.501 32 S N -2.426 113.252 115.700 -0.036 0.000 2.727 32 S HA 0.747 5.217 4.470 0.000 0.000 0.278 32 S C -0.434 174.115 174.600 -0.085 0.000 1.186 32 S CA -0.760 57.424 58.200 -0.027 0.000 0.836 32 S CB 2.910 66.135 63.200 0.042 0.000 1.186 32 S HN -0.012 nan 8.310 nan 0.000 0.499 33 V N 0.439 120.351 119.914 -0.004 0.000 2.823 33 V HA 0.660 4.780 4.120 0.000 0.000 0.312 33 V C -1.471 174.776 176.094 0.254 0.000 1.072 33 V CA -0.548 61.756 62.300 0.006 0.000 0.937 33 V CB 1.721 33.555 31.823 0.018 0.000 1.013 33 V HN 0.890 nan 8.190 nan 0.000 0.430 34 W N 3.368 124.622 121.300 -0.078 0.000 2.532 34 W HA 0.716 5.376 4.660 0.000 0.000 0.321 34 W C -0.584 175.882 176.519 -0.090 0.000 1.037 34 W CA -1.390 55.875 57.345 -0.133 0.000 1.220 34 W CB 1.168 30.566 29.460 -0.105 0.000 1.361 34 W HN 0.310 nan 8.180 nan 0.000 0.468 35 L N 3.336 124.559 121.223 0.001 0.000 2.325 35 L HA 0.512 4.852 4.340 0.000 0.000 0.279 35 L C -0.802 175.923 176.870 -0.242 0.000 1.054 35 L CA -0.820 54.009 54.840 -0.017 0.000 0.804 35 L CB 0.797 42.823 42.059 -0.054 0.000 1.200 35 L HN 0.117 nan 8.230 nan 0.000 0.436 36 F N 1.519 121.365 119.950 -0.175 0.000 2.382 36 F HA 0.360 4.887 4.527 0.000 0.000 0.361 36 F C -0.183 175.530 175.800 -0.144 0.000 1.109 36 F CA -0.710 57.123 58.000 -0.278 0.000 1.031 36 F CB 0.831 39.414 39.000 -0.696 0.000 1.234 36 F HN 0.446 nan 8.300 nan 0.000 0.445 37 D N 1.162 121.554 120.400 -0.013 0.000 10.820 37 D HA -0.252 4.388 4.640 0.000 0.000 0.345 37 D C -0.833 175.446 176.300 -0.036 0.000 3.128 37 D CA 0.403 54.375 54.000 -0.047 0.000 2.682 37 D CB -0.350 40.330 40.800 -0.200 0.000 1.197 37 D HN 0.708 nan 8.370 nan 0.000 0.939 38 C N 3.272 122.563 119.300 -0.014 0.000 3.498 38 C HA 0.580 5.040 4.460 0.000 0.000 0.218 38 C C 0.984 176.007 174.990 0.055 0.000 1.284 38 C CA 0.441 59.471 59.018 0.020 0.000 1.343 38 C CB -0.537 27.216 27.740 0.022 0.000 1.825 38 C HN 0.685 nan 8.230 nan 0.000 0.518 39 G N 1.727 110.552 108.800 0.042 0.000 2.690 39 G HA2 0.265 4.225 3.960 0.000 0.000 0.239 39 G HA3 0.265 4.225 3.960 0.000 0.000 0.239 39 G C -0.032 174.930 174.900 0.103 0.000 1.233 39 G CA -0.043 45.102 45.100 0.076 0.000 0.847 39 G HN 0.933 nan 8.290 nan 0.000 0.588 40 E N -0.098 120.187 120.200 0.140 0.000 2.467 40 E HA 0.241 4.591 4.350 0.000 0.000 0.264 40 E C 1.182 177.813 176.600 0.052 0.000 1.020 40 E CA 0.647 57.126 56.400 0.132 0.000 0.945 40 E CB 0.089 29.882 29.700 0.156 0.000 0.942 40 E HN 1.433 nan 8.360 nan 0.000 0.449 41 A N 2.761 125.587 122.820 0.009 0.000 2.979 41 A HA -0.244 4.076 4.320 0.000 0.000 0.260 41 A C 1.440 179.109 177.584 0.143 0.000 1.282 41 A CA 1.613 53.607 52.037 -0.071 0.000 0.971 41 A CB -2.455 16.410 19.000 -0.225 0.000 1.124 41 A HN 0.769 nan 8.150 nan 0.000 0.826 42 T N 0.305 114.936 114.554 0.129 0.000 2.759 42 T HA -0.221 4.129 4.350 0.000 0.000 0.269 42 T C 1.975 176.755 174.700 0.134 0.000 1.042 42 T CA 2.095 64.260 62.100 0.108 0.000 1.140 42 T CB -0.254 68.658 68.868 0.072 0.000 0.864 42 T HN 1.029 nan 8.240 nan 0.000 0.455 43 Q N 0.273 120.171 119.800 0.164 0.000 2.124 43 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 43 Q C 1.877 177.910 176.000 0.055 0.000 0.977 43 Q CA 1.847 57.700 55.803 0.084 0.000 0.850 43 Q CB -0.621 28.138 28.738 0.034 0.000 0.901 43 Q HN 0.540 nan 8.270 nan 0.000 0.429 44 H N 0.848 119.931 119.070 0.023 0.000 2.319 44 H HA -0.103 4.453 4.556 0.000 0.000 0.299 44 H C 2.194 177.572 175.328 0.083 0.000 1.092 44 H CA 1.818 57.885 56.048 0.031 0.000 1.302 44 H CB -0.118 29.688 29.762 0.073 0.000 1.373 44 H HN 0.304 nan 8.280 nan 0.000 0.497 45 Q N 0.007 119.980 119.800 0.288 0.000 2.096 45 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 45 Q C 2.449 178.663 176.000 0.357 0.000 0.982 45 Q CA 1.208 57.235 55.803 0.372 0.000 0.850 45 Q CB -0.348 28.459 28.738 0.114 0.000 0.901 45 Q HN 0.557 nan 8.270 nan 0.000 0.422 46 M N 0.222 119.921 119.600 0.164 0.000 2.144 46 M HA -0.185 4.295 4.480 0.000 0.000 0.260 46 M C 1.982 178.297 176.300 0.024 0.000 1.067 46 M CA 1.210 56.574 55.300 0.106 0.000 1.095 46 M CB -0.402 32.223 32.600 0.041 0.000 1.365 46 M HN 0.149 nan 8.290 nan 0.000 0.406 47 L N -0.880 120.262 121.223 -0.135 0.000 2.651 47 L HA -0.211 4.129 4.340 0.000 0.000 0.236 47 L C 1.617 178.270 176.870 -0.362 0.000 1.173 47 L CA 0.565 55.233 54.840 -0.287 0.000 0.843 47 L CB -0.907 40.901 42.059 -0.420 0.000 0.964 47 L HN 0.416 nan 8.230 nan 0.000 0.454 48 H N -1.694 117.436 119.070 0.100 0.000 2.755 48 H HA 0.195 4.751 4.556 0.000 0.000 0.273 48 H C 1.083 176.413 175.328 0.003 0.000 1.055 48 H CA 0.538 56.588 56.048 0.003 0.000 1.191 48 H CB 0.403 30.115 29.762 -0.083 0.000 1.536 48 H HN 0.316 nan 8.280 nan 0.000 0.529 49 T N -1.502 113.154 114.554 0.169 0.000 2.919 49 T HA 0.241 4.591 4.350 0.000 0.000 0.282 49 T C 1.396 176.138 174.700 0.070 0.000 1.020 49 T CA -0.239 61.948 62.100 0.146 0.000 0.994 49 T CB 1.890 70.881 68.868 0.205 0.000 1.180 49 T HN 0.076 nan 8.240 nan 0.000 0.566 50 T N -1.696 112.893 114.554 0.058 0.000 3.086 50 T HA 0.339 4.689 4.350 0.000 0.000 0.250 50 T C 0.675 175.390 174.700 0.025 0.000 1.074 50 T CA -0.369 61.749 62.100 0.031 0.000 0.988 50 T CB -0.687 68.196 68.868 0.025 0.000 0.988 50 T HN 0.565 nan 8.240 nan 0.000 0.530 51 I N 2.249 122.841 120.570 0.037 0.000 2.533 51 I HA 0.228 4.398 4.170 0.000 0.000 0.284 51 I C 0.179 176.302 176.117 0.010 0.000 1.109 51 I CA -0.123 61.192 61.300 0.025 0.000 1.412 51 I CB 0.663 38.685 38.000 0.037 0.000 1.396 51 I HN 0.055 nan 8.210 nan 0.000 0.543 52 K N 7.551 127.949 120.400 -0.003 0.000 2.270 52 K HA 0.346 4.666 4.320 0.000 0.000 0.255 52 K C -1.945 174.640 176.600 -0.025 0.000 0.936 52 K CA -1.567 54.711 56.287 -0.015 0.000 0.809 52 K CB 1.745 34.235 32.500 -0.017 0.000 1.131 52 K HN 0.149 nan 8.250 nan 0.000 0.427 53 P HA -0.295 nan 4.420 nan 0.000 0.216 53 P C 0.629 177.883 177.300 -0.077 0.000 1.151 53 P CA 1.699 64.772 63.100 -0.045 0.000 0.953 53 P CB 0.153 31.831 31.700 -0.036 0.000 0.789 54 R N -0.576 119.875 120.500 -0.082 0.000 2.276 54 R HA -0.174 4.166 4.340 0.000 0.000 0.243 54 R C 1.897 178.139 176.300 -0.097 0.000 1.161 54 R CA 1.348 57.378 56.100 -0.116 0.000 1.007 54 R CB -0.472 29.780 30.300 -0.080 0.000 0.867 54 R HN 0.348 nan 8.270 nan 0.000 0.472 55 K N 0.042 120.406 120.400 -0.060 0.000 2.459 55 K HA 0.091 4.411 4.320 0.000 0.000 0.193 55 K C 0.176 176.762 176.600 -0.023 0.000 1.030 55 K CA 0.320 56.585 56.287 -0.036 0.000 1.026 55 K CB 0.370 32.858 32.500 -0.020 0.000 0.809 55 K HN 0.100 nan 8.250 nan 0.000 0.504 56 I N 1.567 122.110 120.570 -0.045 0.000 2.312 56 I HA -0.008 4.162 4.170 0.000 0.000 0.291 56 I C 1.443 177.522 176.117 -0.062 0.000 1.031 56 I CA -0.023 61.262 61.300 -0.025 0.000 1.293 56 I CB 1.224 39.196 38.000 -0.047 0.000 1.403 56 I HN 0.149 nan 8.210 nan 0.000 0.484 57 E N 7.287 127.493 120.200 0.010 0.000 2.166 57 E HA 0.030 4.380 4.350 0.000 0.000 0.192 57 E C -0.186 176.265 176.600 -0.247 0.000 0.967 57 E CA 0.488 56.856 56.400 -0.053 0.000 0.840 57 E CB 0.531 30.299 29.700 0.114 0.000 0.795 57 E HN 0.643 nan 8.360 nan 0.000 0.470 58 K N 0.437 120.592 120.400 -0.407 0.000 2.571 58 K HA 0.363 4.683 4.320 0.000 0.000 0.252 58 K C -1.246 174.860 176.600 -0.824 0.000 0.956 58 K CA -0.535 55.326 56.287 -0.710 0.000 0.822 58 K CB 1.136 32.989 32.500 -1.077 0.000 1.286 58 K HN -0.077 nan 8.250 nan 0.000 0.439 59 I N 3.362 123.536 120.570 -0.661 0.000 2.315 59 I HA 0.315 4.485 4.170 0.000 0.000 0.291 59 I C -0.823 174.831 176.117 -0.772 0.000 1.006 59 I CA -0.769 60.182 61.300 -0.582 0.000 1.265 59 I CB 0.409 38.231 38.000 -0.297 0.000 1.387 59 I HN 0.454 nan 8.210 nan 0.000 0.475 60 F N 6.647 126.140 119.950 -0.762 0.000 2.404 60 F HA 0.453 4.980 4.527 0.000 0.000 0.354 60 F C 0.152 175.743 175.800 -0.348 0.000 1.122 60 F CA -0.726 56.810 58.000 -0.773 0.000 1.080 60 F CB 0.931 38.937 39.000 -1.656 0.000 1.131 60 F HN 0.154 nan 8.300 nan 0.000 0.471 61 I N 2.703 123.357 120.570 0.139 0.000 2.392 61 I HA 0.155 4.325 4.170 0.000 0.000 0.295 61 I C 1.314 177.716 176.117 0.475 0.000 0.985 61 I CA -0.368 61.071 61.300 0.231 0.000 1.221 61 I CB 1.452 39.541 38.000 0.148 0.000 1.366 61 I HN 0.720 nan 8.210 nan 0.000 0.467 62 T N 1.792 116.605 114.554 0.431 0.000 2.937 62 T HA 0.015 4.365 4.350 0.000 0.000 0.260 62 T C 0.498 175.465 174.700 0.446 0.000 1.051 62 T CA 0.915 63.287 62.100 0.454 0.000 1.141 62 T CB -0.070 69.062 68.868 0.440 0.000 0.879 62 T HN 0.760 nan 8.240 nan 0.000 0.459 63 H N -0.887 118.342 119.070 0.266 0.000 3.139 63 H HA 0.288 4.844 4.556 0.000 0.000 0.325 63 H C -1.241 174.132 175.328 0.074 0.000 1.146 63 H CA -1.284 54.852 56.048 0.146 0.000 1.351 63 H CB 0.206 30.002 29.762 0.057 0.000 2.005 63 H HN -0.081 nan 8.280 nan 0.000 0.517 64 M N 2.485 122.090 119.600 0.009 0.000 2.390 64 M HA 0.355 4.835 4.480 0.000 0.000 0.353 64 M C 0.171 176.344 176.300 -0.212 0.000 1.623 64 M CA 0.704 55.935 55.300 -0.116 0.000 1.065 64 M CB -0.816 31.751 32.600 -0.055 0.000 2.025 64 M HN 0.715 nan 8.290 nan 0.000 0.461 65 A N 3.029 125.619 122.820 -0.383 0.000 2.512 65 A HA 0.550 4.870 4.320 0.000 0.000 0.290 65 A C 0.950 178.232 177.584 -0.504 0.000 1.041 65 A CA -0.271 51.525 52.037 -0.401 0.000 0.911 65 A CB 0.210 18.871 19.000 -0.564 0.000 1.407 65 A HN 0.909 nan 8.150 nan 0.000 0.398 66 G N 1.687 110.049 108.800 -0.730 0.000 2.626 66 G HA2 -0.324 3.636 3.960 0.000 0.000 0.224 66 G HA3 -0.324 3.636 3.960 0.000 0.000 0.224 66 G C 0.852 175.412 174.900 -0.567 0.000 1.095 66 G CA 1.662 45.905 45.100 -1.428 0.000 0.738 66 G HN 0.978 nan 8.290 nan 0.000 0.600 67 D N -1.458 118.825 120.400 -0.196 0.000 2.328 67 D HA 0.010 4.650 4.640 0.000 0.000 0.226 67 D C 1.153 177.609 176.300 0.260 0.000 1.066 67 D CA 0.340 54.378 54.000 0.063 0.000 0.861 67 D CB -0.534 40.341 40.800 0.125 0.000 0.912 67 D HN 0.595 nan 8.370 nan 0.000 0.521 68 H N -0.868 118.102 119.070 -0.167 0.000 3.440 68 H HA 0.133 4.689 4.556 0.000 0.000 0.259 68 H C 1.335 176.597 175.328 -0.109 0.000 1.120 68 H CA 0.524 56.494 56.048 -0.130 0.000 1.191 68 H CB 1.742 31.353 29.762 -0.251 0.000 1.537 68 H HN 0.140 nan 8.280 nan 0.000 0.547 69 V N -3.136 116.745 119.914 -0.054 0.000 3.380 69 V HA 0.081 4.201 4.120 0.000 0.000 0.277 69 V C 0.903 177.131 176.094 0.224 0.000 1.590 69 V CA -0.256 62.062 62.300 0.030 0.000 1.019 69 V CB -0.582 31.206 31.823 -0.057 0.000 0.828 69 V HN 0.052 nan 8.190 nan 0.000 0.427 70 Y N 3.101 123.474 120.300 0.122 0.000 2.716 70 Y HA 0.309 4.859 4.550 0.000 0.000 0.302 70 Y C 2.262 178.282 175.900 0.199 0.000 1.160 70 Y CA 0.809 59.031 58.100 0.204 0.000 1.362 70 Y CB -0.876 37.643 38.460 0.099 0.000 0.988 70 Y HN 0.445 nan 8.280 nan 0.000 0.546 71 G N -1.541 107.434 108.800 0.292 0.000 2.838 71 G HA2 -0.008 3.952 3.960 0.000 0.000 0.210 71 G HA3 -0.008 3.952 3.960 0.000 0.000 0.210 71 G C 1.558 176.550 174.900 0.154 0.000 1.153 71 G CA -0.024 45.192 45.100 0.193 0.000 0.778 71 G HN 0.143 nan 8.290 nan 0.000 0.539 72 L N 1.264 122.594 121.223 0.180 0.000 1.976 72 L HA 0.022 4.362 4.340 0.000 0.000 0.209 72 L C 0.314 177.190 176.870 0.011 0.000 1.071 72 L CA 1.860 56.750 54.840 0.082 0.000 0.746 72 L CB -1.950 40.158 42.059 0.082 0.000 0.890 72 L HN 0.056 nan 8.230 nan 0.000 0.432 73 P HA -0.192 nan 4.420 nan 0.000 0.216 73 P C 1.608 178.895 177.300 -0.022 0.000 1.167 73 P CA 2.026 65.062 63.100 -0.107 0.000 0.933 73 P CB -0.278 31.337 31.700 -0.141 0.000 0.793 74 G N -0.947 107.868 108.800 0.025 0.000 2.432 74 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 74 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 74 G C 1.457 176.383 174.900 0.043 0.000 1.135 74 G CA 0.596 45.722 45.100 0.043 0.000 0.767 74 G HN 0.215 nan 8.290 nan 0.000 0.550 75 L N 0.522 121.775 121.223 0.051 0.000 2.023 75 L HA 0.159 4.499 4.340 0.000 0.000 0.205 75 L C 2.722 179.624 176.870 0.053 0.000 1.073 75 L CA 1.358 56.224 54.840 0.043 0.000 0.745 75 L CB -0.659 41.424 42.059 0.040 0.000 0.900 75 L HN 0.204 nan 8.230 nan 0.000 0.435 76 L N -0.490 120.772 121.223 0.064 0.000 2.042 76 L HA -0.132 4.208 4.340 0.000 0.000 0.210 76 L C 2.565 179.536 176.870 0.168 0.000 1.076 76 L CA 1.292 56.218 54.840 0.143 0.000 0.749 76 L CB -1.640 40.475 42.059 0.093 0.000 0.893 76 L HN 0.482 nan 8.230 nan 0.000 0.432 77 G N -0.697 108.154 108.800 0.085 0.000 2.440 77 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 77 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 77 G C 1.750 176.750 174.900 0.166 0.000 1.154 77 G CA 1.010 46.169 45.100 0.098 0.000 0.767 77 G HN 0.342 nan 8.290 nan 0.000 0.552 78 S N -0.262 115.502 115.700 0.108 0.000 2.399 78 S HA -0.071 4.399 4.470 0.000 0.000 0.231 78 S C 2.258 176.938 174.600 0.133 0.000 1.022 78 S CA 1.135 59.386 58.200 0.085 0.000 0.983 78 S CB -0.146 63.042 63.200 -0.020 0.000 0.803 78 S HN 0.448 nan 8.310 nan 0.000 0.480 79 R N 0.773 121.345 120.500 0.121 0.000 2.092 79 R HA -0.024 4.316 4.340 0.000 0.000 0.231 79 R C 2.530 178.930 176.300 0.167 0.000 1.119 79 R CA 1.485 57.625 56.100 0.066 0.000 0.970 79 R CB -0.376 29.889 30.300 -0.059 0.000 0.864 79 R HN 0.322 nan 8.270 nan 0.000 0.440 80 S N -0.643 115.258 115.700 0.335 0.000 2.406 80 S HA -0.105 4.365 4.470 0.000 0.000 0.228 80 S C 1.546 176.262 174.600 0.193 0.000 1.020 80 S CA 0.631 59.020 58.200 0.315 0.000 0.965 80 S CB -0.282 63.049 63.200 0.219 0.000 0.798 80 S HN 0.426 nan 8.310 nan 0.000 0.488 81 F N 2.101 122.087 119.950 0.061 0.000 2.293 81 F HA 0.092 4.620 4.527 0.000 0.000 0.300 81 F C 1.825 177.636 175.800 0.018 0.000 1.086 81 F CA 1.171 59.188 58.000 0.028 0.000 1.375 81 F CB -0.041 38.965 39.000 0.011 0.000 1.045 81 F HN 0.327 nan 8.300 nan 0.000 0.516 82 Q N -0.442 119.516 119.800 0.264 0.000 2.201 82 Q HA 0.370 4.710 4.340 0.000 0.000 0.236 82 Q C 1.113 177.159 176.000 0.078 0.000 0.857 82 Q CA 0.208 56.109 55.803 0.164 0.000 1.025 82 Q CB 0.527 29.332 28.738 0.113 0.000 1.124 82 Q HN 0.465 nan 8.270 nan 0.000 0.473 83 G N 1.155 109.994 108.800 0.065 0.000 3.298 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 83 G C 0.357 175.283 174.900 0.043 0.000 1.681 83 G CA -0.160 44.963 45.100 0.038 0.000 1.094 83 G HN 0.978 nan 8.290 nan 0.000 0.575 84 G N 0.219 109.015 108.800 -0.007 0.000 2.912 84 G HA2 0.137 4.097 3.960 0.000 0.000 0.246 84 G HA3 0.137 4.097 3.960 0.000 0.000 0.246 84 G C 0.247 175.130 174.900 -0.028 0.000 0.352 84 G CA 1.284 46.336 45.100 -0.080 0.000 1.051 84 G HN 1.338 nan 8.290 nan 0.000 0.501 85 E N 1.481 121.661 120.200 -0.033 0.000 2.536 85 E HA 0.075 4.425 4.350 0.000 0.000 0.220 85 E C 0.545 177.158 176.600 0.021 0.000 0.876 85 E CA -0.214 56.208 56.400 0.037 0.000 1.190 85 E CB 0.470 30.189 29.700 0.031 0.000 1.191 85 E HN 0.706 nan 8.360 nan 0.000 0.557 86 D N 2.071 122.441 120.400 -0.050 0.000 2.364 86 D HA -0.032 4.608 4.640 0.000 0.000 0.236 86 D C 0.075 176.357 176.300 -0.031 0.000 1.221 86 D CA 0.584 54.559 54.000 -0.042 0.000 0.891 86 D CB 0.578 41.338 40.800 -0.068 0.000 1.190 86 D HN -0.052 nan 8.370 nan 0.000 0.449 87 E N 0.112 120.311 120.200 -0.003 0.000 2.313 87 E HA 0.359 4.709 4.350 0.000 0.000 0.272 87 E C -1.349 175.233 176.600 -0.031 0.000 1.038 87 E CA -0.721 55.696 56.400 0.027 0.000 0.863 87 E CB 0.844 30.555 29.700 0.017 0.000 1.060 87 E HN 0.185 nan 8.360 nan 0.000 0.402 88 L N 3.067 124.296 121.223 0.011 0.000 2.381 88 L HA 0.412 4.752 4.340 0.000 0.000 0.274 88 L C -1.193 175.606 176.870 -0.118 0.000 0.988 88 L CA -0.214 54.584 54.840 -0.070 0.000 0.824 88 L CB 1.981 44.025 42.059 -0.026 0.000 1.263 88 L HN 0.382 nan 8.230 nan 0.000 0.410 89 T N 4.581 118.991 114.554 -0.240 0.000 2.770 89 T HA 0.562 4.912 4.350 0.000 0.000 0.283 89 T C -0.525 173.901 174.700 -0.457 0.000 0.988 89 T CA -0.381 61.493 62.100 -0.376 0.000 0.957 89 T CB 1.417 69.993 68.868 -0.487 0.000 0.930 89 T HN 0.365 nan 8.240 nan 0.000 0.443 90 V N 4.701 124.355 119.914 -0.433 0.000 2.383 90 V HA 0.340 4.460 4.120 0.000 0.000 0.275 90 V C -0.949 174.878 176.094 -0.445 0.000 1.036 90 V CA -0.730 61.351 62.300 -0.366 0.000 0.889 90 V CB 0.108 31.801 31.823 -0.217 0.000 0.985 90 V HN 0.755 nan 8.190 nan 0.000 0.459 91 Y N 3.438 123.421 120.300 -0.528 0.000 2.328 91 Y HA 0.784 5.334 4.550 0.000 0.000 0.337 91 Y C 0.756 176.585 175.900 -0.118 0.000 1.008 91 Y CA -0.250 57.655 58.100 -0.325 0.000 1.129 91 Y CB 1.916 40.144 38.460 -0.388 0.000 1.185 91 Y HN 0.760 nan 8.280 nan 0.000 0.476 92 G N 2.887 111.737 108.800 0.083 0.000 2.706 92 G HA2 0.674 4.634 3.960 0.000 0.000 0.307 92 G HA3 0.674 4.634 3.960 0.000 0.000 0.307 92 G C -3.371 171.580 174.900 0.085 0.000 1.307 92 G CA -1.620 43.553 45.100 0.123 0.000 0.790 92 G HN 0.258 nan 8.290 nan 0.000 0.503 93 P HA 0.391 nan 4.420 nan 0.000 0.289 93 P C -0.882 176.498 177.300 0.133 0.000 1.300 93 P CA -0.760 62.466 63.100 0.210 0.000 0.828 93 P CB 0.820 32.741 31.700 0.367 0.000 1.235 94 K N 0.554 121.034 120.400 0.133 0.000 2.472 94 K HA 0.305 4.625 4.320 0.000 0.000 0.280 94 K C 1.007 177.653 176.600 0.077 0.000 1.028 94 K CA 1.259 57.597 56.287 0.085 0.000 1.045 94 K CB -0.726 31.820 32.500 0.076 0.000 0.902 94 K HN 0.853 nan 8.250 nan 0.000 0.478 95 G N 2.550 111.391 108.800 0.068 0.000 2.481 95 G HA2 -0.243 3.717 3.960 0.000 0.000 0.200 95 G HA3 -0.243 3.717 3.960 0.000 0.000 0.200 95 G C 0.726 175.692 174.900 0.110 0.000 1.012 95 G CA 0.003 45.147 45.100 0.074 0.000 0.676 95 G HN 0.555 nan 8.290 nan 0.000 0.488 96 I N 1.762 122.394 120.570 0.104 0.000 2.335 96 I HA 0.108 4.278 4.170 0.000 0.000 0.251 96 I C 2.376 178.558 176.117 0.107 0.000 1.129 96 I CA 2.767 64.146 61.300 0.132 0.000 1.402 96 I CB -0.218 37.832 38.000 0.083 0.000 1.069 96 I HN 0.374 nan 8.210 nan 0.000 0.424 97 K N 0.116 120.548 120.400 0.054 0.000 2.031 97 K HA -0.098 4.222 4.320 0.000 0.000 0.205 97 K C 2.178 178.797 176.600 0.032 0.000 1.049 97 K CA 1.259 57.554 56.287 0.014 0.000 0.939 97 K CB -0.284 32.212 32.500 -0.007 0.000 0.717 97 K HN 0.370 nan 8.250 nan 0.000 0.438 98 A N 0.997 123.857 122.820 0.066 0.000 1.883 98 A HA -0.208 4.112 4.320 0.000 0.000 0.217 98 A C 2.026 179.683 177.584 0.121 0.000 1.186 98 A CA 1.598 53.681 52.037 0.077 0.000 0.624 98 A CB -0.950 18.102 19.000 0.087 0.000 0.822 98 A HN 0.500 nan 8.150 nan 0.000 0.444 99 F N 0.713 120.670 119.950 0.012 0.000 2.046 99 F HA -0.199 4.328 4.527 0.000 0.000 0.297 99 F C 2.041 177.850 175.800 0.015 0.000 1.123 99 F CA 1.657 59.673 58.000 0.027 0.000 1.199 99 F CB -0.614 38.412 39.000 0.042 0.000 0.972 99 F HN 0.201 nan 8.300 nan 0.000 0.474 100 I N 0.028 120.471 120.570 -0.211 0.000 2.142 100 I HA -0.301 3.869 4.170 0.000 0.000 0.240 100 I C 2.476 178.453 176.117 -0.233 0.000 1.078 100 I CA 1.862 62.970 61.300 -0.320 0.000 1.343 100 I CB -0.603 37.303 38.000 -0.156 0.000 1.046 100 I HN 0.188 nan 8.210 nan 0.000 0.405 101 E N 0.284 120.407 120.200 -0.129 0.000 2.058 101 E HA -0.216 4.134 4.350 0.000 0.000 0.194 101 E C 2.066 178.608 176.600 -0.096 0.000 0.997 101 E CA 2.174 58.514 56.400 -0.099 0.000 0.801 101 E CB 0.061 29.726 29.700 -0.058 0.000 0.746 101 E HN 0.448 nan 8.360 nan 0.000 0.450 102 T N -0.305 114.203 114.554 -0.076 0.000 2.777 102 T HA -0.105 4.245 4.350 0.000 0.000 0.266 102 T C 2.052 176.698 174.700 -0.091 0.000 1.040 102 T CA 1.193 63.261 62.100 -0.052 0.000 1.141 102 T CB -0.239 68.634 68.868 0.008 0.000 0.868 102 T HN 0.056 nan 8.240 nan 0.000 0.444 103 S N 1.576 117.174 115.700 -0.170 0.000 2.359 103 S HA -0.051 4.419 4.470 0.000 0.000 0.224 103 S C 1.942 176.447 174.600 -0.158 0.000 1.035 103 S CA 0.870 58.951 58.200 -0.198 0.000 1.018 103 S CB -0.447 62.516 63.200 -0.395 0.000 0.876 103 S HN 0.152 nan 8.310 nan 0.000 0.448 104 L N 1.515 122.637 121.223 -0.170 0.000 2.072 104 L HA 0.080 4.420 4.340 0.000 0.000 0.205 104 L C 2.627 179.410 176.870 -0.144 0.000 1.079 104 L CA 1.516 56.263 54.840 -0.155 0.000 0.752 104 L CB -1.575 40.388 42.059 -0.161 0.000 0.906 104 L HN 0.278 nan 8.230 nan 0.000 0.436 105 A N -0.015 122.736 122.820 -0.116 0.000 1.849 105 A HA -0.224 4.096 4.320 0.000 0.000 0.217 105 A C 2.320 179.854 177.584 -0.082 0.000 1.202 105 A CA 2.869 54.851 52.037 -0.090 0.000 0.629 105 A CB -1.336 17.628 19.000 -0.061 0.000 0.834 105 A HN 0.331 nan 8.150 nan 0.000 0.447 106 V N -1.506 118.368 119.914 -0.066 0.000 2.546 106 V HA -0.199 3.921 4.120 0.000 0.000 0.254 106 V C 2.175 178.232 176.094 -0.060 0.000 1.076 106 V CA 2.533 64.802 62.300 -0.050 0.000 1.087 106 V CB -2.170 29.632 31.823 -0.036 0.000 0.674 106 V HN 0.758 nan 8.190 nan 0.000 0.470 107 T N -3.523 110.981 114.554 -0.083 0.000 3.107 107 T HA 0.187 4.537 4.350 0.000 0.000 0.249 107 T C 0.850 175.473 174.700 -0.128 0.000 1.096 107 T CA 0.200 62.249 62.100 -0.086 0.000 1.012 107 T CB -0.521 68.297 68.868 -0.083 0.000 0.977 107 T HN 0.619 nan 8.240 nan 0.000 0.527 108 K N 1.097 121.399 120.400 -0.164 0.000 3.035 108 K HA -0.130 4.190 4.320 0.000 0.000 0.262 108 K C -0.610 175.667 176.600 -0.539 0.000 1.024 108 K CA 0.615 56.734 56.287 -0.280 0.000 0.748 108 K CB -2.278 30.130 32.500 -0.154 0.000 1.247 108 K HN 0.405 nan 8.250 nan 0.000 0.482 109 T N 1.820 116.132 114.554 -0.404 0.000 2.739 109 T HA 0.098 4.448 4.350 0.000 0.000 0.298 109 T C -0.149 174.313 174.700 -0.398 0.000 0.929 109 T CA -0.414 61.475 62.100 -0.352 0.000 1.014 109 T CB 0.111 68.871 68.868 -0.180 0.000 0.914 109 T HN 0.126 nan 8.240 nan 0.000 0.509 110 H N 3.575 122.600 119.070 -0.076 0.000 2.652 110 H HA 0.266 4.822 4.556 0.000 0.000 0.298 110 H C -0.189 175.066 175.328 -0.122 0.000 1.076 110 H CA -0.936 55.053 56.048 -0.097 0.000 1.360 110 H CB 0.822 30.537 29.762 -0.078 0.000 1.421 110 H HN 0.281 nan 8.280 nan 0.000 0.464 111 L N 3.071 124.233 121.223 -0.101 0.000 2.319 111 L HA 0.028 4.368 4.340 0.000 0.000 0.280 111 L C 1.583 178.345 176.870 -0.180 0.000 1.099 111 L CA -0.009 54.677 54.840 -0.255 0.000 0.828 111 L CB 1.100 42.805 42.059 -0.589 0.000 1.150 111 L HN 0.699 nan 8.230 nan 0.000 0.442 112 T N 1.179 115.705 114.554 -0.047 0.000 3.509 112 T HA 0.149 4.499 4.350 0.000 0.000 0.250 112 T C -0.118 174.672 174.700 0.151 0.000 1.076 112 T CA 0.086 62.216 62.100 0.051 0.000 0.966 112 T CB -0.979 67.942 68.868 0.089 0.000 1.046 112 T HN 0.470 nan 8.240 nan 0.000 0.591 113 Y N -2.761 117.529 120.300 -0.017 0.000 2.725 113 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 113 Y C -3.287 172.594 175.900 -0.032 0.000 1.242 113 Y CA -2.953 55.132 58.100 -0.024 0.000 1.059 113 Y CB 0.243 38.687 38.460 -0.026 0.000 1.306 113 Y HN -0.178 nan 8.280 nan 0.000 0.454 114 P HA 0.303 nan 4.420 nan 0.000 0.293 114 P C -1.288 176.049 177.300 0.062 0.000 1.313 114 P CA -0.066 63.056 63.100 0.036 0.000 0.787 114 P CB 1.972 33.697 31.700 0.042 0.000 0.910 115 L N 3.424 124.600 121.223 -0.078 0.000 2.276 115 L HA 0.582 4.922 4.340 0.000 0.000 0.286 115 L C -0.255 176.556 176.870 -0.098 0.000 1.024 115 L CA -0.702 54.093 54.840 -0.073 0.000 0.826 115 L CB 1.229 43.185 42.059 -0.171 0.000 1.211 115 L HN 0.403 nan 8.230 nan 0.000 0.422 116 A N 7.011 129.761 122.820 -0.117 0.000 2.249 116 A HA 0.626 4.946 4.320 0.000 0.000 0.314 116 A C -0.550 176.885 177.584 -0.248 0.000 1.290 116 A CA -0.457 51.477 52.037 -0.172 0.000 0.893 116 A CB 0.384 19.272 19.000 -0.187 0.000 1.165 116 A HN 0.713 nan 8.150 nan 0.000 0.530 117 I N 2.329 122.770 120.570 -0.214 0.000 2.339 117 I HA 0.261 4.431 4.170 0.000 0.000 0.290 117 I C -0.084 175.888 176.117 -0.241 0.000 0.994 117 I CA -0.057 61.108 61.300 -0.224 0.000 1.191 117 I CB 1.591 39.508 38.000 -0.139 0.000 1.343 117 I HN 0.663 nan 8.210 nan 0.000 0.458 118 Q N 6.097 125.698 119.800 -0.332 0.000 2.339 118 Q HA 0.296 4.636 4.340 0.000 0.000 0.268 118 Q C -0.975 174.938 176.000 -0.145 0.000 1.027 118 Q CA -0.560 55.083 55.803 -0.267 0.000 0.759 118 Q CB 2.083 30.572 28.738 -0.416 0.000 1.244 118 Q HN 0.517 nan 8.270 nan 0.000 0.464 119 E N 3.979 124.133 120.200 -0.076 0.000 1.932 119 E HA 0.106 4.456 4.350 0.000 0.000 0.275 119 E C 0.343 176.922 176.600 -0.036 0.000 1.159 119 E CA -0.148 56.234 56.400 -0.029 0.000 0.905 119 E CB 0.251 29.950 29.700 -0.001 0.000 1.059 119 E HN 0.534 nan 8.360 nan 0.000 0.400 120 I N 0.345 120.872 120.570 -0.070 0.000 3.433 120 I HA 0.256 4.426 4.170 0.000 0.000 0.265 120 I C 0.214 176.191 176.117 -0.234 0.000 1.186 120 I CA -0.379 60.842 61.300 -0.132 0.000 1.008 120 I CB 0.576 38.487 38.000 -0.148 0.000 1.552 120 I HN 0.397 nan 8.210 nan 0.000 0.790 121 E N -0.327 119.729 120.200 -0.239 0.000 2.388 121 E HA 0.258 4.608 4.350 0.000 0.000 0.281 121 E C -1.510 175.087 176.600 -0.005 0.000 1.046 121 E CA -0.935 55.419 56.400 -0.076 0.000 0.825 121 E CB 0.635 30.373 29.700 0.064 0.000 1.243 121 E HN 0.630 nan 8.360 nan 0.000 0.438 122 E N 0.586 120.894 120.200 0.180 0.000 3.048 122 E HA 0.110 4.460 4.350 0.000 0.000 0.280 122 E C 0.481 177.131 176.600 0.083 0.000 0.905 122 E CA 2.556 59.046 56.400 0.150 0.000 0.977 122 E CB 0.176 29.969 29.700 0.156 0.000 0.954 122 E HN 0.869 nan 8.360 nan 0.000 0.500 123 G N 2.013 110.860 108.800 0.078 0.000 2.409 123 G HA2 -0.188 3.772 3.960 0.000 0.000 0.421 123 G HA3 -0.188 3.772 3.960 0.000 0.000 0.421 123 G C -0.453 174.493 174.900 0.077 0.000 1.259 123 G CA -0.622 44.520 45.100 0.069 0.000 1.011 123 G HN 0.494 nan 8.290 nan 0.000 0.497 124 I N 1.259 121.872 120.570 0.072 0.000 2.587 124 I HA 0.251 4.421 4.170 0.000 0.000 0.284 124 I C 1.813 177.997 176.117 0.111 0.000 1.134 124 I CA 0.446 61.796 61.300 0.083 0.000 1.410 124 I CB 1.110 39.142 38.000 0.054 0.000 1.392 124 I HN 0.839 nan 8.210 nan 0.000 0.545 125 V N 4.396 124.407 119.914 0.162 0.000 3.643 125 V HA 0.390 4.510 4.120 0.000 0.000 0.280 125 V C -0.068 176.253 176.094 0.378 0.000 1.351 125 V CA 0.069 62.518 62.300 0.249 0.000 1.073 125 V CB -0.145 31.857 31.823 0.298 0.000 0.863 125 V HN 0.607 nan 8.190 nan 0.000 0.436 126 F N 0.361 120.375 119.950 0.107 0.000 2.669 126 F HA 0.694 5.221 4.527 0.000 0.000 0.315 126 F C -1.289 174.577 175.800 0.110 0.000 1.109 126 F CA -0.583 57.482 58.000 0.108 0.000 1.028 126 F CB 1.291 40.288 39.000 -0.006 0.000 1.287 126 F HN 0.193 nan 8.300 nan 0.000 0.452 127 E N 4.288 123.800 120.200 -1.147 0.000 2.375 127 E HA 0.488 4.838 4.350 0.000 0.000 0.280 127 E C -2.106 174.014 176.600 -0.799 0.000 0.972 127 E CA -0.551 55.399 56.400 -0.751 0.000 0.782 127 E CB 2.338 31.885 29.700 -0.255 0.000 1.229 127 E HN 0.728 nan 8.360 nan 0.000 0.439 128 D N 1.166 121.342 120.400 -0.373 0.000 3.455 128 D HA 0.138 4.778 4.640 0.000 0.000 0.320 128 D C -0.081 176.210 176.300 -0.016 0.000 1.401 128 D CA -0.244 53.676 54.000 -0.134 0.000 0.982 128 D CB -0.026 40.798 40.800 0.041 0.000 1.397 128 D HN 0.341 nan 8.370 nan 0.000 0.607 129 D N -0.816 119.606 120.400 0.037 0.000 2.348 129 D HA -0.039 4.601 4.640 0.000 0.000 0.211 129 D C 1.180 177.477 176.300 -0.006 0.000 0.998 129 D CA 0.522 54.531 54.000 0.014 0.000 0.873 129 D CB 1.066 41.878 40.800 0.020 0.000 0.925 129 D HN 0.383 nan 8.370 nan 0.000 0.524 130 Q N -0.830 118.986 119.800 0.028 0.000 2.387 130 Q HA 0.057 4.397 4.340 0.000 0.000 0.212 130 Q C -0.239 175.565 176.000 -0.328 0.000 0.925 130 Q CA 0.378 56.104 55.803 -0.128 0.000 0.901 130 Q CB 0.729 29.454 28.738 -0.022 0.000 1.020 130 Q HN -0.020 nan 8.270 nan 0.000 0.545 131 F N -0.080 119.981 119.950 0.185 0.000 2.577 131 F HA 0.521 5.048 4.527 0.000 0.000 0.318 131 F C -0.598 175.314 175.800 0.187 0.000 1.065 131 F CA -1.017 57.126 58.000 0.238 0.000 0.929 131 F CB 1.999 41.266 39.000 0.445 0.000 1.237 131 F HN -0.082 nan 8.300 nan 0.000 0.468 132 I N 2.666 123.482 120.570 0.412 0.000 2.531 132 I HA 0.440 4.610 4.170 0.000 0.000 0.283 132 I C -1.758 174.516 176.117 0.261 0.000 1.083 132 I CA -0.514 60.927 61.300 0.236 0.000 1.071 132 I CB 0.997 39.068 38.000 0.118 0.000 1.210 132 I HN 0.260 nan 8.210 nan 0.000 0.450 133 V N 6.335 126.404 119.914 0.258 0.000 2.320 133 V HA 0.275 4.395 4.120 0.000 0.000 0.265 133 V C 0.548 176.722 176.094 0.134 0.000 1.048 133 V CA -0.257 62.137 62.300 0.157 0.000 0.865 133 V CB 0.964 32.787 31.823 -0.000 0.000 1.043 133 V HN 0.778 nan 8.190 nan 0.000 0.474 134 T N 4.240 118.878 114.554 0.139 0.000 2.875 134 T HA 0.768 5.118 4.350 0.000 0.000 0.284 134 T C -0.044 174.751 174.700 0.157 0.000 0.995 134 T CA 0.070 62.249 62.100 0.131 0.000 1.060 134 T CB 1.338 70.269 68.868 0.105 0.000 0.967 134 T HN 0.860 nan 8.240 nan 0.000 0.476 135 A N 3.506 126.400 122.820 0.124 0.000 2.350 135 A HA 0.904 5.224 4.320 0.000 0.000 0.318 135 A C -0.904 176.733 177.584 0.088 0.000 1.132 135 A CA -0.677 51.391 52.037 0.051 0.000 0.811 135 A CB 1.778 20.717 19.000 -0.100 0.000 1.313 135 A HN 0.874 nan 8.150 nan 0.000 0.454 136 V N -0.284 119.710 119.914 0.132 0.000 3.178 136 V HA 0.409 4.529 4.120 0.000 0.000 0.302 136 V C 0.017 176.223 176.094 0.187 0.000 1.262 136 V CA -0.678 61.725 62.300 0.172 0.000 1.030 136 V CB 2.470 34.342 31.823 0.083 0.000 1.074 136 V HN 0.921 nan 8.190 nan 0.000 0.438 137 S N 1.775 117.512 115.700 0.061 0.000 2.528 137 S HA 0.544 5.014 4.470 0.000 0.000 0.277 137 S C -0.194 174.319 174.600 -0.146 0.000 1.297 137 S CA -0.407 57.675 58.200 -0.197 0.000 1.052 137 S CB 0.970 64.062 63.200 -0.178 0.000 0.917 137 S HN 0.764 nan 8.310 nan 0.000 0.492 138 V N 1.799 121.591 119.914 -0.204 0.000 2.994 138 V HA 0.588 4.708 4.120 0.000 0.000 0.318 138 V C -0.053 175.986 176.094 -0.092 0.000 1.085 138 V CA -1.207 61.028 62.300 -0.109 0.000 0.998 138 V CB 1.138 32.908 31.823 -0.088 0.000 1.063 138 V HN 0.756 nan 8.190 nan 0.000 0.447 139 I N 2.098 122.657 120.570 -0.019 0.000 2.357 139 I HA 0.304 4.474 4.170 0.000 0.000 0.300 139 I C 0.341 176.540 176.117 0.136 0.000 1.159 139 I CA 0.581 61.907 61.300 0.042 0.000 1.339 139 I CB -0.918 37.114 38.000 0.054 0.000 1.458 139 I HN 0.899 nan 8.210 nan 0.000 0.577 140 H N 3.557 122.535 119.070 -0.153 0.000 3.514 140 H HA 0.327 4.883 4.556 0.000 0.000 0.268 140 H C 0.032 174.990 175.328 -0.616 0.000 1.134 140 H CA 0.498 56.337 56.048 -0.347 0.000 1.071 140 H CB 0.407 29.932 29.762 -0.395 0.000 2.519 140 H HN 0.713 nan 8.280 nan 0.000 0.792 141 G N 0.472 108.940 108.800 -0.552 0.000 2.617 141 G HA2 -0.030 3.931 3.960 0.000 0.000 0.686 141 G HA3 -0.030 3.931 3.960 0.000 0.000 0.686 141 G C -0.348 174.369 174.900 -0.305 0.000 1.214 141 G CA -0.595 44.201 45.100 -0.507 0.000 0.796 141 G HN 0.906 nan 8.290 nan 0.000 0.654 142 V N -0.833 118.940 119.914 -0.234 0.000 2.790 142 V HA 0.412 4.532 4.120 0.000 0.000 0.304 142 V C 1.002 176.991 176.094 -0.176 0.000 1.142 142 V CA 1.183 63.376 62.300 -0.178 0.000 1.282 142 V CB 0.791 32.546 31.823 -0.113 0.000 0.877 142 V HN 1.829 nan 8.190 nan 0.000 0.504 143 E N 0.297 120.362 120.200 -0.224 0.000 2.386 143 E HA -0.152 4.198 4.350 0.000 0.000 0.263 143 E C -0.048 176.386 176.600 -0.275 0.000 1.080 143 E CA 1.197 57.496 56.400 -0.169 0.000 0.761 143 E CB -1.631 28.094 29.700 0.042 0.000 1.311 143 E HN 1.650 nan 8.360 nan 0.000 0.396 144 A N 0.599 123.004 122.820 -0.691 0.000 2.359 144 A HA 0.801 5.121 4.320 0.000 0.000 0.303 144 A C -0.643 176.456 177.584 -0.808 0.000 1.066 144 A CA -0.564 51.202 52.037 -0.452 0.000 0.730 144 A CB 0.972 19.820 19.000 -0.253 0.000 1.211 144 A HN 0.067 nan 8.150 nan 0.000 0.439 145 F N 0.783 120.692 119.950 -0.068 0.000 2.593 145 F HA 0.745 5.272 4.527 0.000 0.000 0.320 145 F C 0.793 176.452 175.800 -0.234 0.000 1.060 145 F CA -0.650 57.229 58.000 -0.201 0.000 0.940 145 F CB 2.572 41.344 39.000 -0.380 0.000 1.268 145 F HN 0.706 nan 8.300 nan 0.000 0.475 146 G N 0.470 109.250 108.800 -0.033 0.000 2.470 146 G HA2 0.585 4.545 3.960 0.000 0.000 0.320 146 G HA3 0.585 4.545 3.960 0.000 0.000 0.320 146 G C -2.154 172.738 174.900 -0.014 0.000 1.245 146 G CA -0.442 44.660 45.100 0.002 0.000 0.935 146 G HN 0.423 nan 8.290 nan 0.000 0.476 147 Y N 0.276 120.692 120.300 0.194 0.000 2.420 147 Y HA 0.646 5.196 4.550 0.000 0.000 0.334 147 Y C 0.633 176.637 175.900 0.174 0.000 1.094 147 Y CA -0.876 57.312 58.100 0.148 0.000 1.126 147 Y CB 2.326 40.841 38.460 0.093 0.000 1.217 147 Y HN 0.536 nan 8.280 nan 0.000 0.462 148 R N 1.593 122.268 120.500 0.292 0.000 2.451 148 R HA 0.659 5.000 4.340 0.000 0.000 0.307 148 R C -2.206 174.210 176.300 0.194 0.000 0.965 148 R CA -0.561 55.662 56.100 0.205 0.000 0.865 148 R CB 1.047 31.429 30.300 0.136 0.000 1.174 148 R HN 0.594 nan 8.270 nan 0.000 0.455 149 V N 5.060 125.103 119.914 0.216 0.000 2.334 149 V HA 0.171 4.291 4.120 0.000 0.000 0.267 149 V C -0.286 175.972 176.094 0.274 0.000 1.040 149 V CA -0.335 62.112 62.300 0.246 0.000 0.866 149 V CB 1.025 33.012 31.823 0.273 0.000 1.019 149 V HN 0.703 nan 8.190 nan 0.000 0.468 150 Q N 4.053 124.043 119.800 0.317 0.000 2.372 150 Q HA 0.293 4.633 4.340 0.000 0.000 0.259 150 Q C -0.137 176.067 176.000 0.340 0.000 0.993 150 Q CA -0.169 55.796 55.803 0.270 0.000 0.854 150 Q CB 1.183 30.021 28.738 0.166 0.000 1.231 150 Q HN 0.785 nan 8.270 nan 0.000 0.462 151 E N 4.110 124.453 120.200 0.239 0.000 2.290 151 E HA 0.104 4.455 4.350 0.000 0.000 0.277 151 E C -0.707 175.782 176.600 -0.186 0.000 1.035 151 E CA -0.283 55.976 56.400 -0.236 0.000 0.873 151 E CB 0.629 30.184 29.700 -0.242 0.000 1.029 151 E HN 0.507 nan 8.360 nan 0.000 0.419 152 K N 3.600 123.852 120.400 -0.246 0.000 2.258 152 K HA 0.083 4.403 4.320 0.000 0.000 0.264 152 K C -0.370 176.152 176.600 -0.130 0.000 1.007 152 K CA -0.665 55.545 56.287 -0.129 0.000 0.941 152 K CB 0.393 32.834 32.500 -0.099 0.000 0.966 152 K HN 0.512 nan 8.250 nan 0.000 0.480 153 D N 1.636 121.991 120.400 -0.075 0.000 2.571 153 D HA -0.023 4.617 4.640 0.000 0.000 0.231 153 D C -0.027 176.232 176.300 -0.069 0.000 1.133 153 D CA 0.147 54.110 54.000 -0.062 0.000 0.862 153 D CB 0.429 41.207 40.800 -0.038 0.000 1.179 153 D HN 0.227 nan 8.370 nan 0.000 0.474 154 V N 0.327 120.202 119.914 -0.063 0.000 2.716 154 V HA 0.589 4.709 4.120 0.000 0.000 0.304 154 V C -2.436 173.638 176.094 -0.034 0.000 1.053 154 V CA -2.123 60.144 62.300 -0.055 0.000 0.984 154 V CB 1.244 33.033 31.823 -0.056 0.000 1.021 154 V HN 0.302 nan 8.190 nan 0.000 0.467 155 P HA 0.271 nan 4.420 nan 0.000 0.269 155 P C 0.422 177.714 177.300 -0.013 0.000 1.215 155 P CA 0.478 63.568 63.100 -0.017 0.000 0.780 155 P CB 0.349 32.043 31.700 -0.010 0.000 0.898 156 G N 1.203 109.997 108.800 -0.011 0.000 2.594 156 G HA2 0.170 4.130 3.960 0.000 0.000 0.243 156 G HA3 0.170 4.130 3.960 0.000 0.000 0.243 156 G C 0.116 175.015 174.900 -0.002 0.000 1.229 156 G CA -0.165 44.930 45.100 -0.008 0.000 0.843 156 G HN 0.472 nan 8.290 nan 0.000 0.578 157 S N -0.320 115.381 115.700 0.001 0.000 2.568 157 S HA 0.109 4.579 4.470 0.000 0.000 0.282 157 S C 0.503 175.107 174.600 0.007 0.000 1.338 157 S CA -0.682 57.522 58.200 0.006 0.000 1.045 157 S CB 0.270 63.475 63.200 0.008 0.000 0.873 157 S HN 0.458 nan 8.310 nan 0.000 0.516 158 L N 4.965 126.191 121.223 0.006 0.000 2.360 158 L HA 0.238 4.578 4.340 0.000 0.000 0.276 158 L C 0.380 177.246 176.870 -0.006 0.000 1.121 158 L CA -0.162 54.672 54.840 -0.009 0.000 0.845 158 L CB 0.478 42.518 42.059 -0.033 0.000 1.143 158 L HN 0.703 nan 8.230 nan 0.000 0.452 159 K N 5.439 125.847 120.400 0.013 0.000 3.233 159 K HA 0.038 4.358 4.320 0.000 0.000 0.283 159 K C 1.305 177.888 176.600 -0.029 0.000 1.209 159 K CA 0.340 56.644 56.287 0.027 0.000 1.197 159 K CB -0.147 32.411 32.500 0.097 0.000 1.431 159 K HN 0.743 nan 8.250 nan 0.000 0.326 160 A N 2.282 125.071 122.820 -0.052 0.000 1.929 160 A HA -0.259 4.061 4.320 0.000 0.000 0.221 160 A C 1.583 179.158 177.584 -0.015 0.000 1.211 160 A CA 2.375 54.376 52.037 -0.061 0.000 0.657 160 A CB -0.446 18.594 19.000 0.067 0.000 0.827 160 A HN 0.612 nan 8.150 nan 0.000 0.462 161 D N -1.231 119.176 120.400 0.010 0.000 2.323 161 D HA 0.183 4.823 4.640 0.000 0.000 0.239 161 D C 0.819 177.116 176.300 -0.004 0.000 1.129 161 D CA 0.625 54.635 54.000 0.016 0.000 0.865 161 D CB 0.012 40.827 40.800 0.024 0.000 0.913 161 D HN 0.201 nan 8.370 nan 0.000 0.517 162 V N -0.348 119.546 119.914 -0.033 0.000 3.212 162 V HA 0.084 4.204 4.120 0.000 0.000 0.244 162 V C 2.350 178.358 176.094 -0.144 0.000 1.151 162 V CA 0.153 62.434 62.300 -0.032 0.000 1.119 162 V CB -0.087 31.765 31.823 0.049 0.000 0.838 162 V HN 0.219 nan 8.190 nan 0.000 0.470 163 L N -0.009 121.070 121.223 -0.241 0.000 2.056 163 L HA -0.159 4.181 4.340 0.000 0.000 0.207 163 L C 2.522 179.324 176.870 -0.112 0.000 1.078 163 L CA 1.771 56.403 54.840 -0.346 0.000 0.749 163 L CB -0.468 41.303 42.059 -0.480 0.000 0.901 163 L HN 0.299 nan 8.230 nan 0.000 0.433 164 K N 0.140 120.534 120.400 -0.010 0.000 2.025 164 K HA -0.166 4.154 4.320 0.000 0.000 0.207 164 K C 1.882 178.481 176.600 -0.003 0.000 1.049 164 K CA 1.368 57.675 56.287 0.033 0.000 0.933 164 K CB -0.135 32.395 32.500 0.050 0.000 0.714 164 K HN 0.318 nan 8.250 nan 0.000 0.438 165 E N 0.398 120.590 120.200 -0.013 0.000 2.333 165 E HA -0.120 4.230 4.350 0.000 0.000 0.198 165 E C 1.269 177.858 176.600 -0.018 0.000 1.007 165 E CA 0.775 57.170 56.400 -0.009 0.000 0.845 165 E CB -0.019 29.680 29.700 -0.002 0.000 0.766 165 E HN 0.312 nan 8.360 nan 0.000 0.507 166 M N 0.569 120.142 119.600 -0.045 0.000 2.493 166 M HA 0.087 4.567 4.480 0.000 0.000 0.244 166 M C 0.045 176.322 176.300 -0.038 0.000 1.182 166 M CA -0.229 55.041 55.300 -0.051 0.000 0.981 166 M CB 0.101 32.633 32.600 -0.113 0.000 1.551 166 M HN -0.071 nan 8.290 nan 0.000 0.476 167 N N 2.159 120.846 118.700 -0.021 0.000 2.714 167 N HA -0.177 4.563 4.740 0.000 0.000 0.253 167 N C -1.370 174.137 175.510 -0.006 0.000 1.024 167 N CA 0.591 53.636 53.050 -0.009 0.000 0.726 167 N CB -1.018 37.465 38.487 -0.007 0.000 0.908 167 N HN 0.511 nan 8.380 nan 0.000 0.542 168 I N 0.810 121.384 120.570 0.006 0.000 2.464 168 I HA 0.290 4.460 4.170 0.000 0.000 0.277 168 I C -2.052 174.130 176.117 0.109 0.000 1.040 168 I CA -1.949 59.377 61.300 0.042 0.000 1.153 168 I CB 1.421 39.423 38.000 0.003 0.000 1.274 168 I HN -0.007 nan 8.210 nan 0.000 0.469 169 P HA -0.011 nan 4.420 nan 0.000 0.261 169 P C -2.282 174.875 177.300 -0.238 0.000 1.173 169 P CA -0.522 62.543 63.100 -0.059 0.000 0.760 169 P CB -0.235 31.427 31.700 -0.063 0.000 0.783 170 P HA 0.223 nan 4.420 nan 0.000 0.271 170 P C 0.143 176.971 177.300 -0.788 0.000 1.220 170 P CA 0.550 62.874 63.100 -1.294 0.000 0.768 170 P CB 0.915 32.188 31.700 -0.711 0.000 0.848 171 G N 3.661 111.967 108.800 -0.823 0.000 2.427 171 G HA2 0.293 4.253 3.960 0.000 0.000 0.306 171 G HA3 0.293 4.253 3.960 0.000 0.000 0.306 171 G C -2.530 172.290 174.900 -0.133 0.000 1.280 171 G CA -0.686 44.226 45.100 -0.313 0.000 0.837 171 G HN 0.137 nan 8.290 nan 0.000 0.482 172 P HA -0.190 nan 4.420 nan 0.000 0.217 172 P C 2.026 179.378 177.300 0.086 0.000 1.162 172 P CA 2.057 65.171 63.100 0.024 0.000 0.901 172 P CB -0.147 31.560 31.700 0.011 0.000 0.793 173 V N -1.555 118.414 119.914 0.093 0.000 2.876 173 V HA -0.258 3.862 4.120 0.000 0.000 0.265 173 V C 2.190 178.424 176.094 0.233 0.000 1.135 173 V CA 1.700 64.082 62.300 0.136 0.000 1.152 173 V CB -1.432 30.469 31.823 0.130 0.000 0.727 173 V HN -0.067 nan 8.190 nan 0.000 0.511 174 Y N 1.199 121.494 120.300 -0.008 0.000 2.130 174 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 174 Y C 2.747 178.651 175.900 0.008 0.000 1.124 174 Y CA 1.822 59.918 58.100 -0.007 0.000 1.118 174 Y CB -1.123 37.330 38.460 -0.012 0.000 0.994 174 Y HN 0.553 nan 8.280 nan 0.000 0.497 175 Q N -0.264 119.640 119.800 0.173 0.000 2.297 175 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 175 Q C 1.624 177.662 176.000 0.063 0.000 0.981 175 Q CA 1.338 57.196 55.803 0.093 0.000 0.876 175 Q CB -0.238 28.544 28.738 0.074 0.000 0.921 175 Q HN 0.131 nan 8.270 nan 0.000 0.446 176 K N 1.183 121.624 120.400 0.068 0.000 2.097 176 K HA 0.017 4.337 4.320 0.000 0.000 0.205 176 K C 1.998 178.623 176.600 0.042 0.000 1.050 176 K CA 0.956 57.273 56.287 0.050 0.000 0.938 176 K CB -0.222 32.309 32.500 0.052 0.000 0.718 176 K HN 0.374 nan 8.250 nan 0.000 0.442 177 I N 0.935 121.528 120.570 0.038 0.000 2.252 177 I HA -0.233 3.937 4.170 0.000 0.000 0.245 177 I C 2.238 178.367 176.117 0.020 0.000 1.102 177 I CA 0.943 62.258 61.300 0.025 0.000 1.385 177 I CB -0.223 37.755 38.000 -0.036 0.000 1.064 177 I HN 0.042 nan 8.210 nan 0.000 0.414 178 K N 1.916 122.322 120.400 0.010 0.000 2.281 178 K HA -0.147 4.173 4.320 0.000 0.000 0.203 178 K C 1.464 178.073 176.600 0.015 0.000 1.046 178 K CA 1.497 57.791 56.287 0.011 0.000 0.938 178 K CB -0.101 32.411 32.500 0.021 0.000 0.737 178 K HN 0.186 nan 8.250 nan 0.000 0.458 179 K N -1.019 119.393 120.400 0.020 0.000 2.410 179 K HA 0.170 4.490 4.320 0.000 0.000 0.200 179 K C 0.719 177.327 176.600 0.013 0.000 1.023 179 K CA 0.415 56.712 56.287 0.016 0.000 1.149 179 K CB 0.353 32.865 32.500 0.020 0.000 0.859 179 K HN 0.382 nan 8.250 nan 0.000 0.514 180 G N 1.526 110.335 108.800 0.015 0.000 2.284 180 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 180 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 180 G C -0.100 174.809 174.900 0.015 0.000 0.997 180 G CA 0.243 45.349 45.100 0.009 0.000 0.621 180 G HN 0.460 nan 8.290 nan 0.000 0.534 181 E N 1.675 121.888 120.200 0.021 0.000 2.467 181 E HA 0.362 4.713 4.350 0.000 0.000 0.264 181 E C 0.885 177.505 176.600 0.034 0.000 1.020 181 E CA 0.854 57.269 56.400 0.024 0.000 0.945 181 E CB 0.334 30.050 29.700 0.027 0.000 0.942 181 E HN 0.492 nan 8.360 nan 0.000 0.449 182 T N -0.760 113.812 114.554 0.030 0.000 2.767 182 T HA 0.488 4.839 4.350 0.000 0.000 0.288 182 T C 0.027 174.751 174.700 0.039 0.000 0.963 182 T CA -0.991 61.133 62.100 0.039 0.000 1.019 182 T CB 0.719 69.604 68.868 0.028 0.000 0.923 182 T HN 0.287 nan 8.240 nan 0.000 0.468 183 V N 0.398 120.341 119.914 0.048 0.000 3.113 183 V HA 0.846 4.966 4.120 0.000 0.000 0.316 183 V C -0.186 175.932 176.094 0.039 0.000 1.125 183 V CA -1.015 61.310 62.300 0.041 0.000 1.026 183 V CB 1.768 33.617 31.823 0.045 0.000 1.080 183 V HN 0.914 nan 8.190 nan 0.000 0.444 184 T N 3.276 117.849 114.554 0.032 0.000 2.756 184 T HA 0.627 4.977 4.350 0.000 0.000 0.290 184 T C -0.147 174.569 174.700 0.027 0.000 0.985 184 T CA -0.186 61.930 62.100 0.027 0.000 0.955 184 T CB 0.685 69.567 68.868 0.022 0.000 0.930 184 T HN 0.594 nan 8.240 nan 0.000 0.451 185 L N 2.423 123.662 121.223 0.025 0.000 2.453 185 L HA 0.292 4.632 4.340 0.000 0.000 0.261 185 L C 2.139 179.019 176.870 0.017 0.000 1.179 185 L CA -0.486 54.368 54.840 0.023 0.000 0.813 185 L CB 0.474 42.545 42.059 0.020 0.000 1.110 185 L HN 0.620 nan 8.230 nan 0.000 0.466 186 E N 1.324 121.532 120.200 0.014 0.000 2.233 186 E HA -0.259 4.092 4.350 0.000 0.000 0.199 186 E C 0.733 177.337 176.600 0.007 0.000 1.004 186 E CA 1.715 58.120 56.400 0.009 0.000 0.819 186 E CB -0.048 29.655 29.700 0.004 0.000 0.738 186 E HN 0.647 nan 8.360 nan 0.000 0.478 187 D N -1.072 119.333 120.400 0.008 0.000 2.889 187 D HA 0.135 4.775 4.640 0.000 0.000 0.243 187 D C 0.804 177.110 176.300 0.010 0.000 1.270 187 D CA 0.265 54.269 54.000 0.008 0.000 0.838 187 D CB -0.541 40.263 40.800 0.006 0.000 1.040 187 D HN 0.267 nan 8.370 nan 0.000 0.480 188 G N 1.177 109.984 108.800 0.011 0.000 2.380 188 G HA2 -0.394 3.566 3.960 0.000 0.000 0.298 188 G HA3 -0.394 3.566 3.960 0.000 0.000 0.298 188 G C 0.374 175.283 174.900 0.016 0.000 0.989 188 G CA 0.533 45.641 45.100 0.013 0.000 0.836 188 G HN 0.601 nan 8.290 nan 0.000 0.511 189 R N 0.163 120.673 120.500 0.017 0.000 2.404 189 R HA 0.638 4.979 4.340 0.000 0.000 0.291 189 R C 0.618 176.935 176.300 0.028 0.000 1.025 189 R CA -0.822 55.290 56.100 0.021 0.000 0.991 189 R CB 0.489 30.799 30.300 0.017 0.000 1.053 189 R HN 0.392 nan 8.270 nan 0.000 0.479 190 I N 4.583 125.174 120.570 0.036 0.000 2.418 190 I HA 0.413 4.583 4.170 0.000 0.000 0.287 190 I C -0.777 175.381 176.117 0.069 0.000 1.008 190 I CA -1.062 60.264 61.300 0.045 0.000 1.104 190 I CB 1.297 39.319 38.000 0.036 0.000 1.264 190 I HN 0.529 nan 8.210 nan 0.000 0.438 191 I N 2.565 123.191 120.570 0.092 0.000 2.689 191 I HA 0.550 4.720 4.170 0.000 0.000 0.299 191 I C -0.963 175.251 176.117 0.163 0.000 1.059 191 I CA -0.682 60.724 61.300 0.176 0.000 1.055 191 I CB 2.045 40.179 38.000 0.224 0.000 1.243 191 I HN 0.606 nan 8.210 nan 0.000 0.425 192 N N 3.261 122.056 118.700 0.158 0.000 2.589 192 N HA 0.243 4.983 4.740 0.000 0.000 0.232 192 N C 1.219 176.768 175.510 0.066 0.000 1.015 192 N CA 0.374 53.461 53.050 0.062 0.000 0.931 192 N CB 1.401 39.876 38.487 -0.020 0.000 1.150 192 N HN 0.970 nan 8.380 nan 0.000 0.512 193 G N 3.934 112.804 108.800 0.117 0.000 2.728 193 G HA2 -0.415 3.545 3.960 0.000 0.000 0.224 193 G HA3 -0.415 3.545 3.960 0.000 0.000 0.224 193 G C 1.273 176.200 174.900 0.045 0.000 1.139 193 G CA 1.413 46.589 45.100 0.128 0.000 0.761 193 G HN 0.689 nan 8.290 nan 0.000 0.621 194 N N 0.844 119.529 118.700 -0.024 0.000 2.132 194 N HA -0.100 4.641 4.740 0.000 0.000 0.191 194 N C 1.665 177.080 175.510 -0.158 0.000 1.015 194 N CA 1.363 54.372 53.050 -0.068 0.000 0.864 194 N CB -0.163 38.286 38.487 -0.063 0.000 1.006 194 N HN 0.277 nan 8.380 nan 0.000 0.430 195 D N -0.002 120.211 120.400 -0.312 0.000 2.182 195 D HA -0.114 4.526 4.640 0.000 0.000 0.201 195 D C 0.144 176.002 176.300 -0.737 0.000 0.986 195 D CA 1.003 54.639 54.000 -0.606 0.000 0.847 195 D CB -0.084 40.140 40.800 -0.960 0.000 0.942 195 D HN 0.332 nan 8.370 nan 0.000 0.467 196 F N 0.626 120.544 119.950 -0.052 0.000 2.983 196 F HA 0.353 4.880 4.527 0.000 0.000 0.307 196 F C 0.296 176.056 175.800 -0.066 0.000 1.218 196 F CA -0.249 57.711 58.000 -0.066 0.000 1.323 196 F CB -0.026 38.916 39.000 -0.097 0.000 0.989 196 F HN -0.296 nan 8.300 nan 0.000 0.509 197 L N 0.002 121.228 121.223 0.004 0.000 2.370 197 L HA 0.503 4.843 4.340 0.000 0.000 0.266 197 L C 0.014 176.877 176.870 -0.011 0.000 1.002 197 L CA -1.038 53.804 54.840 0.003 0.000 0.818 197 L CB 2.093 44.146 42.059 -0.011 0.000 1.325 197 L HN -0.079 nan 8.230 nan 0.000 0.418 198 E N 2.647 122.845 120.200 -0.004 0.000 2.318 198 E HA 0.322 4.672 4.350 0.000 0.000 0.265 198 E C -2.313 174.279 176.600 -0.012 0.000 1.069 198 E CA -1.671 54.725 56.400 -0.007 0.000 0.893 198 E CB 0.931 30.631 29.700 -0.001 0.000 1.076 198 E HN 0.268 nan 8.360 nan 0.000 0.414 199 P HA 0.103 nan 4.420 nan 0.000 0.266 199 P C -2.506 174.786 177.300 -0.013 0.000 1.195 199 P CA -0.961 62.130 63.100 -0.015 0.000 0.768 199 P CB -0.511 31.181 31.700 -0.014 0.000 0.838 200 P HA 0.046 nan 4.420 nan 0.000 0.266 200 P C -0.007 177.284 177.300 -0.016 0.000 1.195 200 P CA 0.157 63.247 63.100 -0.017 0.000 0.768 200 P CB 0.278 31.966 31.700 -0.019 0.000 0.838 201 K N 3.705 124.095 120.400 -0.018 0.000 2.312 201 K HA 0.118 4.438 4.320 0.000 0.000 0.287 201 K C -0.084 176.502 176.600 -0.023 0.000 1.062 201 K CA -0.557 55.719 56.287 -0.018 0.000 0.934 201 K CB 0.353 32.842 32.500 -0.018 0.000 1.027 201 K HN 0.198 nan 8.250 nan 0.000 0.478 202 K N 2.587 122.977 120.400 -0.017 0.000 2.436 202 K HA 0.072 4.392 4.320 0.000 0.000 0.275 202 K C 0.387 176.973 176.600 -0.023 0.000 0.999 202 K CA -0.005 56.272 56.287 -0.017 0.000 0.980 202 K CB 1.080 33.575 32.500 -0.008 0.000 0.919 202 K HN 0.881 nan 8.250 nan 0.000 0.484 203 G N 2.483 111.263 108.800 -0.032 0.000 2.400 203 G HA2 0.343 4.303 3.960 0.000 0.000 0.301 203 G HA3 0.343 4.303 3.960 0.000 0.000 0.301 203 G C -0.150 174.743 174.900 -0.010 0.000 1.154 203 G CA -0.590 44.483 45.100 -0.044 0.000 0.852 203 G HN 0.386 nan 8.290 nan 0.000 0.511 204 R N -0.209 120.293 120.500 0.005 0.000 2.827 204 R HA 0.431 4.771 4.340 0.000 0.000 0.269 204 R C 0.390 176.733 176.300 0.072 0.000 1.048 204 R CA 0.409 56.531 56.100 0.036 0.000 1.173 204 R CB 0.669 30.995 30.300 0.043 0.000 1.070 204 R HN 0.670 nan 8.270 nan 0.000 0.498 205 S N -0.685 115.050 115.700 0.057 0.000 2.572 205 S HA 0.623 5.093 4.470 0.000 0.000 0.274 205 S C -1.076 173.528 174.600 0.007 0.000 1.150 205 S CA -0.988 57.251 58.200 0.065 0.000 0.944 205 S CB 1.676 64.907 63.200 0.053 0.000 1.071 205 S HN 0.202 nan 8.310 nan 0.000 0.479 206 V N 2.334 122.243 119.914 -0.009 0.000 2.823 206 V HA 0.733 4.853 4.120 0.000 0.000 0.312 206 V C -0.737 175.241 176.094 -0.194 0.000 1.072 206 V CA -0.608 61.592 62.300 -0.167 0.000 0.937 206 V CB 2.101 33.769 31.823 -0.258 0.000 1.013 206 V HN 0.904 nan 8.190 nan 0.000 0.430 207 V N 3.799 123.494 119.914 -0.364 0.000 2.680 207 V HA 0.606 4.726 4.120 0.000 0.000 0.309 207 V C -1.292 174.510 176.094 -0.487 0.000 1.052 207 V CA -0.589 61.578 62.300 -0.222 0.000 0.908 207 V CB 1.929 33.700 31.823 -0.088 0.000 1.001 207 V HN 0.692 nan 8.190 nan 0.000 0.431 208 F N 1.839 121.735 119.950 -0.090 0.000 2.513 208 F HA 0.336 4.863 4.527 0.000 0.000 0.358 208 F C 1.315 177.117 175.800 0.003 0.000 1.118 208 F CA -0.614 57.347 58.000 -0.064 0.000 1.037 208 F CB 1.853 40.808 39.000 -0.075 0.000 1.276 208 F HN 0.548 nan 8.300 nan 0.000 0.446 209 S N 1.409 117.130 115.700 0.036 0.000 2.423 209 S HA 0.264 4.734 4.470 0.000 0.000 0.231 209 S C 1.374 175.963 174.600 -0.019 0.000 1.014 209 S CA 0.514 58.663 58.200 -0.085 0.000 0.965 209 S CB -0.640 62.302 63.200 -0.431 0.000 0.785 209 S HN 1.301 nan 8.310 nan 0.000 0.495 210 G N 1.312 110.157 108.800 0.075 0.000 2.562 210 G HA2 -0.205 3.755 3.960 0.000 0.000 0.250 210 G HA3 -0.205 3.755 3.960 0.000 0.000 0.250 210 G C -1.232 173.668 174.900 0.001 0.000 1.269 210 G CA 0.057 45.240 45.100 0.139 0.000 0.919 210 G HN 0.494 nan 8.290 nan 0.000 0.574 211 D N 0.921 121.301 120.400 -0.034 0.000 2.280 211 D HA 0.681 5.321 4.640 0.000 0.000 0.243 211 D C 0.514 176.524 176.300 -0.483 0.000 1.129 211 D CA 1.108 54.877 54.000 -0.384 0.000 0.848 211 D CB 1.568 41.912 40.800 -0.760 0.000 1.107 211 D HN 0.718 nan 8.370 nan 0.000 0.471 212 T N 0.739 115.189 114.554 -0.174 0.000 2.733 212 T HA 0.362 4.712 4.350 0.000 0.000 0.312 212 T C -1.410 173.375 174.700 0.141 0.000 1.590 212 T CA -0.882 61.221 62.100 0.005 0.000 1.005 212 T CB 1.115 69.960 68.868 -0.038 0.000 1.528 212 T HN 0.358 nan 8.240 nan 0.000 0.496 213 R N 1.396 121.979 120.500 0.139 0.000 2.532 213 R HA 0.698 5.038 4.340 0.000 0.000 0.272 213 R C -0.068 176.299 176.300 0.111 0.000 1.032 213 R CA -0.514 55.654 56.100 0.114 0.000 1.089 213 R CB 0.774 31.066 30.300 -0.014 0.000 1.098 213 R HN 0.642 nan 8.270 nan 0.000 0.526 214 V N 1.347 121.335 119.914 0.124 0.000 2.726 214 V HA 0.054 4.174 4.120 0.000 0.000 0.304 214 V C 0.168 176.311 176.094 0.081 0.000 1.115 214 V CA 0.178 62.549 62.300 0.118 0.000 1.264 214 V CB 0.444 32.321 31.823 0.090 0.000 0.867 214 V HN 0.658 nan 8.190 nan 0.000 0.498 215 S N 1.352 117.099 115.700 0.079 0.000 2.541 215 S HA 0.468 4.938 4.470 0.000 0.000 0.280 215 S C 0.222 174.847 174.600 0.042 0.000 1.112 215 S CA -0.581 57.648 58.200 0.048 0.000 0.925 215 S CB 2.079 65.298 63.200 0.032 0.000 1.067 215 S HN 0.830 nan 8.310 nan 0.000 0.479 216 D N 2.054 122.473 120.400 0.031 0.000 2.249 216 D HA 0.109 4.749 4.640 0.000 0.000 0.205 216 D C 1.630 177.944 176.300 0.023 0.000 0.962 216 D CA 0.778 54.794 54.000 0.026 0.000 0.860 216 D CB 0.303 41.117 40.800 0.023 0.000 0.955 216 D HN 0.365 nan 8.370 nan 0.000 0.505 217 K N 0.380 120.792 120.400 0.021 0.000 1.978 217 K HA -0.142 4.178 4.320 0.000 0.000 0.214 217 K C 2.108 178.721 176.600 0.022 0.000 1.049 217 K CA 0.526 56.824 56.287 0.020 0.000 0.939 217 K CB -0.905 31.603 32.500 0.013 0.000 0.721 217 K HN 0.163 nan 8.250 nan 0.000 0.441 218 L N 2.291 123.526 121.223 0.019 0.000 2.021 218 L HA -0.251 4.089 4.340 0.000 0.000 0.215 218 L C 2.560 179.444 176.870 0.023 0.000 1.074 218 L CA 1.909 56.760 54.840 0.018 0.000 0.760 218 L CB -0.434 41.632 42.059 0.012 0.000 0.889 218 L HN 0.208 nan 8.230 nan 0.000 0.433 219 K N -0.863 119.553 120.400 0.027 0.000 2.059 219 K HA -0.246 4.074 4.320 0.000 0.000 0.212 219 K C 1.905 178.514 176.600 0.015 0.000 1.050 219 K CA 1.909 58.207 56.287 0.018 0.000 0.927 219 K CB -0.116 32.394 32.500 0.018 0.000 0.714 219 K HN 0.386 nan 8.250 nan 0.000 0.447 220 E N 0.785 120.997 120.200 0.020 0.000 2.150 220 E HA -0.165 4.185 4.350 0.000 0.000 0.193 220 E C 1.986 178.602 176.600 0.026 0.000 0.985 220 E CA 0.543 56.957 56.400 0.022 0.000 0.814 220 E CB -0.282 29.433 29.700 0.024 0.000 0.752 220 E HN 0.261 nan 8.360 nan 0.000 0.466 221 L N 0.788 122.029 121.223 0.030 0.000 2.083 221 L HA -0.042 4.298 4.340 0.000 0.000 0.209 221 L C 1.848 178.738 176.870 0.033 0.000 1.083 221 L CA 1.803 56.666 54.840 0.039 0.000 0.752 221 L CB -0.378 41.708 42.059 0.045 0.000 0.899 221 L HN 0.019 nan 8.230 nan 0.000 0.433 222 A N -0.908 121.923 122.820 0.018 0.000 2.337 222 A HA 0.159 4.479 4.320 0.000 0.000 0.227 222 A C 0.889 178.474 177.584 0.002 0.000 1.259 222 A CA -0.406 51.633 52.037 0.003 0.000 0.870 222 A CB -0.653 18.336 19.000 -0.018 0.000 0.927 222 A HN 0.315 nan 8.150 nan 0.000 0.497 223 R N 1.526 122.034 120.500 0.013 0.000 2.485 223 R HA -0.014 4.326 4.340 0.000 0.000 0.304 223 R C -0.046 176.266 176.300 0.019 0.000 0.934 223 R CA 1.012 57.121 56.100 0.016 0.000 1.102 223 R CB -0.751 29.562 30.300 0.021 0.000 0.906 223 R HN 0.488 nan 8.270 nan 0.000 0.407 224 D N 0.969 121.381 120.400 0.021 0.000 3.028 224 D HA -0.289 4.351 4.640 0.000 0.000 0.211 224 D C 0.501 176.816 176.300 0.025 0.000 1.136 224 D CA 1.414 55.431 54.000 0.028 0.000 0.987 224 D CB -1.853 38.963 40.800 0.026 0.000 1.128 224 D HN 0.790 nan 8.370 nan 0.000 0.406 225 C N 0.770 120.078 119.300 0.014 0.000 2.745 225 C HA -0.032 4.428 4.460 0.000 0.000 0.402 225 C C 1.866 176.860 174.990 0.007 0.000 1.261 225 C CA 0.045 59.067 59.018 0.006 0.000 1.908 225 C CB 0.717 28.449 27.740 -0.013 0.000 2.707 225 C HN 0.212 nan 8.230 nan 0.000 0.672 226 D N 0.736 121.136 120.400 -0.000 0.000 2.144 226 D HA 0.084 4.724 4.640 0.000 0.000 0.207 226 D C 0.313 176.608 176.300 -0.007 0.000 0.970 226 D CA 1.504 55.507 54.000 0.005 0.000 0.853 226 D CB 0.132 40.934 40.800 0.002 0.000 1.007 226 D HN 0.504 nan 8.370 nan 0.000 0.469 227 V N 1.575 121.457 119.914 -0.055 0.000 2.638 227 V HA 0.282 4.402 4.120 0.000 0.000 0.306 227 V C -0.465 175.535 176.094 -0.156 0.000 1.052 227 V CA -0.587 61.663 62.300 -0.083 0.000 0.885 227 V CB 2.536 34.298 31.823 -0.102 0.000 0.999 227 V HN 0.056 nan 8.190 nan 0.000 0.424 228 M N 5.958 125.481 119.600 -0.129 0.000 2.036 228 M HA 0.511 4.991 4.480 0.000 0.000 0.337 228 M C -1.379 174.846 176.300 -0.125 0.000 1.012 228 M CA -0.498 54.712 55.300 -0.150 0.000 0.962 228 M CB 1.223 33.762 32.600 -0.102 0.000 1.423 228 M HN 0.440 nan 8.290 nan 0.000 0.405 229 V N 5.765 125.539 119.914 -0.233 0.000 2.387 229 V HA 0.170 4.290 4.120 0.000 0.000 0.260 229 V C 0.067 176.154 176.094 -0.012 0.000 1.054 229 V CA -0.127 62.113 62.300 -0.099 0.000 0.967 229 V CB -0.036 31.663 31.823 -0.207 0.000 1.036 229 V HN 0.671 nan 8.190 nan 0.000 0.481 230 H N 4.933 123.981 119.070 -0.035 0.000 2.524 230 H HA 0.361 4.917 4.556 0.000 0.000 0.353 230 H C -0.255 175.079 175.328 0.009 0.000 1.136 230 H CA -0.726 55.312 56.048 -0.017 0.000 1.193 230 H CB 1.949 31.682 29.762 -0.049 0.000 1.558 230 H HN 0.716 nan 8.280 nan 0.000 0.515 231 E N 3.154 123.492 120.200 0.231 0.000 2.289 231 E HA 0.390 4.740 4.350 0.000 0.000 0.278 231 E C -1.419 175.379 176.600 0.332 0.000 1.032 231 E CA -0.638 55.891 56.400 0.215 0.000 0.854 231 E CB 0.690 30.394 29.700 0.007 0.000 1.046 231 E HN 0.603 nan 8.360 nan 0.000 0.409 232 A N 4.360 127.267 122.820 0.146 0.000 2.763 232 A HA 0.310 4.630 4.320 0.000 0.000 0.325 232 A C 0.533 178.097 177.584 -0.033 0.000 1.209 232 A CA -0.591 51.480 52.037 0.057 0.000 0.764 232 A CB 0.545 19.534 19.000 -0.019 0.000 1.120 232 A HN 0.663 nan 8.150 nan 0.000 0.463 233 T N 0.692 115.182 114.554 -0.106 0.000 2.951 233 T HA 0.135 4.485 4.350 0.000 0.000 0.268 233 T C 0.110 174.437 174.700 -0.622 0.000 1.073 233 T CA 1.429 63.267 62.100 -0.437 0.000 1.134 233 T CB -0.328 68.034 68.868 -0.843 0.000 0.884 233 T HN 0.473 nan 8.240 nan 0.000 0.479 234 F N 0.138 120.169 119.950 0.135 0.000 2.579 234 F HA 0.735 5.262 4.527 0.000 0.000 0.324 234 F C 0.494 176.318 175.800 0.039 0.000 1.058 234 F CA -1.867 56.245 58.000 0.187 0.000 0.944 234 F CB 0.847 39.972 39.000 0.209 0.000 1.245 234 F HN -0.061 nan 8.300 nan 0.000 0.477 235 A N 1.399 124.388 122.820 0.282 0.000 2.251 235 A HA 0.314 4.634 4.320 0.000 0.000 0.278 235 A C 1.379 179.039 177.584 0.126 0.000 1.206 235 A CA -0.225 51.852 52.037 0.066 0.000 0.822 235 A CB 0.284 19.348 19.000 0.107 0.000 1.187 235 A HN 0.894 nan 8.150 nan 0.000 0.504 236 K N -0.324 120.117 120.400 0.068 0.000 1.991 236 K HA -0.172 4.148 4.320 0.000 0.000 0.212 236 K C 1.833 178.477 176.600 0.074 0.000 1.049 236 K CA 2.058 58.382 56.287 0.062 0.000 0.932 236 K CB -0.283 32.238 32.500 0.036 0.000 0.717 236 K HN 0.745 nan 8.250 nan 0.000 0.441 237 E N 1.105 121.351 120.200 0.077 0.000 2.097 237 E HA -0.187 4.163 4.350 0.000 0.000 0.196 237 E C 0.671 177.303 176.600 0.054 0.000 1.000 237 E CA 1.263 57.700 56.400 0.062 0.000 0.804 237 E CB -0.196 29.543 29.700 0.066 0.000 0.740 237 E HN 0.313 nan 8.360 nan 0.000 0.454 238 D N 0.633 121.083 120.400 0.084 0.000 2.636 238 D HA -0.027 4.613 4.640 0.000 0.000 0.256 238 D C 0.951 177.234 176.300 -0.028 0.000 1.280 238 D CA 0.186 54.191 54.000 0.010 0.000 0.910 238 D CB -0.243 40.565 40.800 0.014 0.000 1.045 238 D HN 0.152 nan 8.370 nan 0.000 0.472 239 R N 0.907 121.418 120.500 0.019 0.000 2.117 239 R HA -0.167 4.173 4.340 0.000 0.000 0.243 239 R C 2.031 178.341 176.300 0.017 0.000 1.143 239 R CA 1.050 57.172 56.100 0.035 0.000 0.968 239 R CB -0.240 30.076 30.300 0.026 0.000 0.863 239 R HN 0.274 nan 8.270 nan 0.000 0.444 240 K N 1.070 121.452 120.400 -0.031 0.000 2.031 240 K HA -0.100 4.220 4.320 0.000 0.000 0.205 240 K C 2.036 178.608 176.600 -0.048 0.000 1.049 240 K CA 0.974 57.237 56.287 -0.039 0.000 0.939 240 K CB -0.815 31.642 32.500 -0.070 0.000 0.717 240 K HN 0.100 nan 8.250 nan 0.000 0.438 241 L N 1.819 122.947 121.223 -0.158 0.000 2.081 241 L HA -0.117 4.223 4.340 0.000 0.000 0.212 241 L C 2.509 179.199 176.870 -0.299 0.000 1.080 241 L CA 2.011 56.679 54.840 -0.288 0.000 0.754 241 L CB -0.905 40.800 42.059 -0.591 0.000 0.893 241 L HN 0.353 nan 8.230 nan 0.000 0.433 242 A N -1.646 121.018 122.820 -0.261 0.000 1.854 242 A HA -0.257 4.063 4.320 0.000 0.000 0.214 242 A C 2.277 179.979 177.584 0.196 0.000 1.192 242 A CA 1.503 53.653 52.037 0.189 0.000 0.611 242 A CB -1.229 17.979 19.000 0.346 0.000 0.832 242 A HN 0.563 nan 8.150 nan 0.000 0.442 243 Y N 1.459 121.748 120.300 -0.019 0.000 2.069 243 Y HA -0.318 4.232 4.550 0.000 0.000 0.278 243 Y C 1.996 177.740 175.900 -0.259 0.000 1.175 243 Y CA 2.395 60.418 58.100 -0.130 0.000 1.134 243 Y CB -0.301 38.076 38.460 -0.138 0.000 0.965 243 Y HN 0.383 nan 8.280 nan 0.000 0.498 244 D N -0.989 119.417 120.400 0.010 0.000 2.149 244 D HA -0.222 4.418 4.640 0.000 0.000 0.198 244 D C 1.581 177.695 176.300 -0.310 0.000 0.990 244 D CA 1.714 55.597 54.000 -0.195 0.000 0.839 244 D CB -0.462 40.203 40.800 -0.224 0.000 0.948 244 D HN 0.486 nan 8.370 nan 0.000 0.460 245 Y N -1.145 119.164 120.300 0.016 0.000 2.490 245 Y HA 0.034 4.584 4.550 0.000 0.000 0.281 245 Y C -0.009 175.900 175.900 0.016 0.000 1.174 245 Y CA -0.159 58.007 58.100 0.110 0.000 1.295 245 Y CB -0.248 38.410 38.460 0.331 0.000 1.062 245 Y HN -0.077 nan 8.280 nan 0.000 0.522 246 Y N -1.495 118.728 120.300 -0.128 0.000 4.032 246 Y HA -0.318 4.232 4.550 0.000 0.000 0.230 246 Y C 0.705 176.607 175.900 0.003 0.000 1.202 246 Y CA 0.212 58.198 58.100 -0.190 0.000 1.878 246 Y CB -2.266 35.928 38.460 -0.444 0.000 1.586 246 Y HN 0.257 nan 8.280 nan 0.000 0.673 247 H N -1.472 117.821 119.070 0.371 0.000 3.164 247 H HA 0.822 5.378 4.556 0.000 0.000 0.252 247 H C 0.302 175.806 175.328 0.293 0.000 1.619 247 H CA -0.200 56.056 56.048 0.347 0.000 1.642 247 H CB 1.635 31.668 29.762 0.451 0.000 1.612 247 H HN 0.060 nan 8.280 nan 0.000 0.951 248 S N -0.616 115.362 115.700 0.462 0.000 2.661 248 S HA 0.406 4.876 4.470 0.000 0.000 0.285 248 S C -0.458 174.315 174.600 0.288 0.000 1.138 248 S CA -0.862 57.536 58.200 0.330 0.000 0.855 248 S CB 2.141 65.541 63.200 0.334 0.000 1.136 248 S HN 0.737 nan 8.310 nan 0.000 0.484 249 T N -1.530 113.135 114.554 0.184 0.000 2.856 249 T HA 0.480 4.830 4.350 0.000 0.000 0.283 249 T C 1.497 176.204 174.700 0.012 0.000 1.008 249 T CA -0.010 62.172 62.100 0.137 0.000 0.997 249 T CB 1.019 69.970 68.868 0.138 0.000 0.992 249 T HN 0.725 nan 8.240 nan 0.000 0.454 250 T N 0.378 114.920 114.554 -0.020 0.000 2.527 250 T HA -0.342 4.008 4.350 0.000 0.000 0.258 250 T C 1.491 176.147 174.700 -0.073 0.000 1.175 250 T CA 2.000 64.058 62.100 -0.071 0.000 1.168 250 T CB -1.272 67.551 68.868 -0.075 0.000 0.860 250 T HN 0.839 nan 8.240 nan 0.000 0.429 251 E N 1.024 121.204 120.200 -0.034 0.000 2.147 251 E HA -0.292 4.058 4.350 0.000 0.000 0.199 251 E C 2.511 179.085 176.600 -0.043 0.000 1.005 251 E CA 1.690 58.077 56.400 -0.023 0.000 0.810 251 E CB -0.222 29.479 29.700 0.002 0.000 0.736 251 E HN 0.759 nan 8.360 nan 0.000 0.460 252 Q N -0.400 119.370 119.800 -0.049 0.000 2.016 252 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 252 Q C 2.246 178.135 176.000 -0.184 0.000 0.978 252 Q CA 1.403 57.168 55.803 -0.063 0.000 0.833 252 Q CB -0.182 28.553 28.738 -0.005 0.000 0.895 252 Q HN 0.341 nan 8.270 nan 0.000 0.427 253 A N 1.119 123.715 122.820 -0.374 0.000 1.908 253 A HA -0.207 4.113 4.320 0.000 0.000 0.218 253 A C 2.287 179.648 177.584 -0.372 0.000 1.181 253 A CA 1.815 53.416 52.037 -0.727 0.000 0.627 253 A CB -0.915 17.568 19.000 -0.861 0.000 0.818 253 A HN 0.430 nan 8.150 nan 0.000 0.445 254 A N -0.643 122.046 122.820 -0.218 0.000 1.902 254 A HA 0.005 4.325 4.320 0.000 0.000 0.217 254 A C 2.246 179.768 177.584 -0.103 0.000 1.181 254 A CA 1.807 53.772 52.037 -0.120 0.000 0.623 254 A CB -0.955 18.053 19.000 0.014 0.000 0.818 254 A HN 0.405 nan 8.150 nan 0.000 0.443 255 V N -0.139 119.733 119.914 -0.070 0.000 2.255 255 V HA -0.266 3.854 4.120 0.000 0.000 0.247 255 V C 2.745 178.798 176.094 -0.070 0.000 1.051 255 V CA 2.554 64.836 62.300 -0.031 0.000 1.018 255 V CB -1.486 30.327 31.823 -0.017 0.000 0.641 255 V HN 0.618 nan 8.190 nan 0.000 0.445 256 T N 0.664 115.158 114.554 -0.100 0.000 2.624 256 T HA -0.304 4.047 4.350 0.000 0.000 0.268 256 T C 2.053 176.656 174.700 -0.162 0.000 1.041 256 T CA 2.116 64.165 62.100 -0.086 0.000 1.159 256 T CB -0.635 68.208 68.868 -0.041 0.000 0.863 256 T HN 0.602 nan 8.240 nan 0.000 0.434 257 A N 1.541 124.158 122.820 -0.340 0.000 1.865 257 A HA -0.184 4.136 4.320 0.000 0.000 0.217 257 A C 2.237 179.503 177.584 -0.530 0.000 1.191 257 A CA 2.266 53.928 52.037 -0.624 0.000 0.623 257 A CB -0.691 17.541 19.000 -1.280 0.000 0.826 257 A HN 0.540 nan 8.150 nan 0.000 0.444 258 K N -0.792 119.401 120.400 -0.346 0.000 2.032 258 K HA -0.218 4.102 4.320 0.000 0.000 0.209 258 K C 1.911 178.561 176.600 0.084 0.000 1.048 258 K CA 1.709 58.097 56.287 0.169 0.000 0.927 258 K CB -0.169 32.497 32.500 0.276 0.000 0.712 258 K HN 0.349 nan 8.250 nan 0.000 0.441 259 E N 0.014 120.222 120.200 0.014 0.000 2.153 259 E HA -0.132 4.218 4.350 0.000 0.000 0.194 259 E C 1.683 178.290 176.600 0.011 0.000 0.988 259 E CA 1.158 57.569 56.400 0.018 0.000 0.811 259 E CB -0.066 29.638 29.700 0.006 0.000 0.746 259 E HN 0.458 nan 8.360 nan 0.000 0.466 260 A N -0.017 122.793 122.820 -0.017 0.000 2.169 260 A HA 0.028 4.348 4.320 0.000 0.000 0.212 260 A C 0.923 178.515 177.584 0.012 0.000 1.153 260 A CA 0.463 52.493 52.037 -0.011 0.000 0.756 260 A CB -0.119 18.858 19.000 -0.038 0.000 0.813 260 A HN 0.231 nan 8.150 nan 0.000 0.471 261 R N -2.441 118.085 120.500 0.043 0.000 3.776 261 R HA -0.177 4.163 4.340 0.000 0.000 0.312 261 R C 0.431 176.791 176.300 0.100 0.000 1.181 261 R CA 0.211 56.370 56.100 0.098 0.000 0.836 261 R CB -2.388 27.953 30.300 0.069 0.000 1.324 261 R HN 0.741 nan 8.270 nan 0.000 0.501 262 A N 0.719 123.565 122.820 0.043 0.000 2.448 262 A HA 0.111 4.431 4.320 0.000 0.000 0.239 262 A C 1.108 178.815 177.584 0.204 0.000 1.080 262 A CA 0.382 52.437 52.037 0.030 0.000 0.779 262 A CB 0.358 19.286 19.000 -0.120 0.000 1.026 262 A HN 0.371 nan 8.150 nan 0.000 0.499 263 K N -0.677 119.818 120.400 0.159 0.000 2.211 263 K HA 0.057 4.377 4.320 0.000 0.000 0.201 263 K C 0.827 177.590 176.600 0.272 0.000 1.052 263 K CA 0.858 57.261 56.287 0.194 0.000 0.973 263 K CB 0.241 32.795 32.500 0.091 0.000 0.766 263 K HN 0.759 nan 8.250 nan 0.000 0.466 264 Q N 0.644 120.581 119.800 0.228 0.000 2.418 264 Q HA 0.378 4.718 4.340 0.000 0.000 0.282 264 Q C -2.128 173.958 176.000 0.143 0.000 1.044 264 Q CA -0.825 55.126 55.803 0.248 0.000 0.813 264 Q CB 1.850 30.655 28.738 0.112 0.000 1.428 264 Q HN 0.005 nan 8.270 nan 0.000 0.402 265 L N 3.371 124.688 121.223 0.157 0.000 2.386 265 L HA 0.656 4.996 4.340 0.000 0.000 0.271 265 L C -1.870 175.012 176.870 0.020 0.000 0.993 265 L CA -0.363 54.484 54.840 0.011 0.000 0.819 265 L CB 1.870 43.879 42.059 -0.083 0.000 1.294 265 L HN 0.700 nan 8.230 nan 0.000 0.414 266 I N 5.841 126.404 120.570 -0.011 0.000 2.410 266 I HA 0.349 4.519 4.170 0.000 0.000 0.286 266 I C -0.792 175.290 176.117 -0.058 0.000 1.009 266 I CA -0.585 60.680 61.300 -0.058 0.000 1.111 266 I CB 1.711 39.678 38.000 -0.054 0.000 1.262 266 I HN 0.503 nan 8.210 nan 0.000 0.443 267 L N 5.981 127.153 121.223 -0.085 0.000 2.290 267 L HA 0.479 4.819 4.340 0.000 0.000 0.284 267 L C 0.366 177.184 176.870 -0.087 0.000 1.078 267 L CA 0.214 55.021 54.840 -0.055 0.000 0.815 267 L CB 1.189 43.208 42.059 -0.066 0.000 1.162 267 L HN 0.605 nan 8.230 nan 0.000 0.435 268 T N 0.517 115.069 114.554 -0.002 0.000 2.716 268 T HA 0.290 4.640 4.350 0.000 0.000 0.286 268 T C -0.100 174.670 174.700 0.117 0.000 1.052 268 T CA -0.305 61.801 62.100 0.012 0.000 1.024 268 T CB 0.834 69.746 68.868 0.073 0.000 1.349 268 T HN 0.786 nan 8.240 nan 0.000 0.525 269 H N 0.859 119.923 119.070 -0.011 0.000 2.880 269 H HA -0.115 4.442 4.556 0.000 0.000 0.304 269 H C -0.541 174.733 175.328 -0.091 0.000 1.259 269 H CA 0.401 56.434 56.048 -0.026 0.000 1.153 269 H CB -1.103 28.656 29.762 -0.005 0.000 1.395 269 H HN 0.348 nan 8.280 nan 0.000 0.420 270 I N 1.808 122.319 120.570 -0.098 0.000 2.575 270 I HA 0.020 4.190 4.170 0.000 0.000 0.285 270 I C 1.381 177.434 176.117 -0.107 0.000 1.085 270 I CA 0.301 61.551 61.300 -0.083 0.000 1.403 270 I CB 1.117 39.093 38.000 -0.041 0.000 1.409 270 I HN 0.379 nan 8.210 nan 0.000 0.557 271 S N 3.877 119.560 115.700 -0.029 0.000 2.562 271 S HA 0.449 4.919 4.470 0.000 0.000 0.275 271 S C 1.042 175.652 174.600 0.016 0.000 1.281 271 S CA -0.293 57.870 58.200 -0.061 0.000 1.045 271 S CB 1.624 64.746 63.200 -0.129 0.000 0.962 271 S HN 0.734 nan 8.310 nan 0.000 0.503 272 A N 2.582 125.373 122.820 -0.047 0.000 2.131 272 A HA -0.143 4.177 4.320 0.000 0.000 0.220 272 A C 2.141 179.684 177.584 -0.068 0.000 1.158 272 A CA 1.439 53.456 52.037 -0.034 0.000 0.665 272 A CB -0.823 18.152 19.000 -0.041 0.000 0.795 272 A HN 1.026 nan 8.150 nan 0.000 0.460 273 R N -2.000 118.401 120.500 -0.165 0.000 2.341 273 R HA -0.026 4.314 4.340 0.000 0.000 0.213 273 R C -0.582 175.447 176.300 -0.453 0.000 1.082 273 R CA 0.707 56.615 56.100 -0.319 0.000 1.017 273 R CB -0.548 29.492 30.300 -0.433 0.000 0.860 273 R HN 0.435 nan 8.270 nan 0.000 0.473 274 Y N 0.693 120.989 120.300 -0.007 0.000 2.446 274 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 274 Y C 0.309 176.202 175.900 -0.011 0.000 1.055 274 Y CA -1.247 56.851 58.100 -0.003 0.000 1.101 274 Y CB 1.379 39.834 38.460 -0.007 0.000 1.221 274 Y HN -0.097 nan 8.280 nan 0.000 0.460 275 Q N 0.305 120.193 119.800 0.148 0.000 2.166 275 Q HA 0.312 4.652 4.340 0.000 0.000 0.226 275 Q C 1.198 177.231 176.000 0.054 0.000 0.989 275 Q CA -0.049 55.797 55.803 0.071 0.000 0.966 275 Q CB 0.999 29.764 28.738 0.046 0.000 1.173 275 Q HN 1.013 nan 8.270 nan 0.000 0.509 276 G N 0.092 108.905 108.800 0.021 0.000 2.586 276 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 276 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 276 G C 0.558 175.456 174.900 -0.003 0.000 1.128 276 G CA 1.225 46.324 45.100 -0.003 0.000 0.774 276 G HN 0.697 nan 8.290 nan 0.000 0.543 277 D N 0.511 120.920 120.400 0.015 0.000 2.269 277 D HA 0.226 4.866 4.640 0.000 0.000 0.220 277 D C 2.423 178.739 176.300 0.027 0.000 0.962 277 D CA 0.669 54.678 54.000 0.015 0.000 0.884 277 D CB -0.583 40.229 40.800 0.020 0.000 1.023 277 D HN 0.118 nan 8.370 nan 0.000 0.484 278 A N 1.026 123.882 122.820 0.060 0.000 1.969 278 A HA -0.127 4.193 4.320 0.000 0.000 0.218 278 A C 2.235 179.827 177.584 0.013 0.000 1.169 278 A CA 1.942 54.028 52.037 0.080 0.000 0.635 278 A CB -1.015 18.119 19.000 0.223 0.000 0.810 278 A HN 0.342 nan 8.150 nan 0.000 0.445 279 S N -0.238 115.470 115.700 0.014 0.000 2.402 279 S HA -0.152 4.318 4.470 0.000 0.000 0.233 279 S C 1.511 176.090 174.600 -0.035 0.000 1.030 279 S CA 1.648 59.834 58.200 -0.024 0.000 1.003 279 S CB -0.446 62.750 63.200 -0.006 0.000 0.813 279 S HN 0.299 nan 8.310 nan 0.000 0.477 280 L N 1.375 122.585 121.223 -0.022 0.000 2.446 280 L HA 0.218 4.558 4.340 0.000 0.000 0.219 280 L C 2.493 179.349 176.870 -0.023 0.000 1.116 280 L CA 1.059 55.887 54.840 -0.020 0.000 0.844 280 L CB -0.425 41.624 42.059 -0.015 0.000 0.970 280 L HN 0.318 nan 8.230 nan 0.000 0.457 281 E N -0.492 119.693 120.200 -0.024 0.000 2.051 281 E HA -0.133 4.217 4.350 0.000 0.000 0.189 281 E C 2.230 178.797 176.600 -0.055 0.000 0.979 281 E CA 0.774 57.160 56.400 -0.023 0.000 0.803 281 E CB -0.153 29.548 29.700 0.002 0.000 0.761 281 E HN 0.357 nan 8.360 nan 0.000 0.451 282 L N 1.205 122.363 121.223 -0.108 0.000 2.013 282 L HA -0.276 4.064 4.340 0.000 0.000 0.212 282 L C 2.831 179.640 176.870 -0.103 0.000 1.073 282 L CA 1.447 56.183 54.840 -0.173 0.000 0.753 282 L CB -0.382 41.512 42.059 -0.276 0.000 0.890 282 L HN 0.209 nan 8.230 nan 0.000 0.432 283 Q N -0.071 119.686 119.800 -0.072 0.000 2.124 283 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 283 Q C 2.162 178.147 176.000 -0.026 0.000 0.977 283 Q CA 1.559 57.337 55.803 -0.043 0.000 0.850 283 Q CB 0.176 28.898 28.738 -0.027 0.000 0.901 283 Q HN 0.247 nan 8.270 nan 0.000 0.429 284 K N 0.557 120.941 120.400 -0.025 0.000 2.097 284 K HA -0.110 4.210 4.320 0.000 0.000 0.205 284 K C 1.695 178.288 176.600 -0.012 0.000 1.050 284 K CA 1.241 57.520 56.287 -0.014 0.000 0.938 284 K CB 0.103 32.596 32.500 -0.012 0.000 0.718 284 K HN 0.266 nan 8.250 nan 0.000 0.442 285 E N -0.321 119.866 120.200 -0.021 0.000 2.160 285 E HA -0.210 4.140 4.350 0.000 0.000 0.195 285 E C 1.840 178.436 176.600 -0.007 0.000 0.991 285 E CA 1.211 57.602 56.400 -0.015 0.000 0.810 285 E CB -0.114 29.569 29.700 -0.027 0.000 0.742 285 E HN 0.361 nan 8.360 nan 0.000 0.466 286 A N 0.830 123.644 122.820 -0.010 0.000 1.935 286 A HA -0.040 4.280 4.320 0.000 0.000 0.214 286 A C 2.429 180.042 177.584 0.048 0.000 1.178 286 A CA 0.505 52.548 52.037 0.011 0.000 0.640 286 A CB -0.262 18.736 19.000 -0.004 0.000 0.825 286 A HN 0.100 nan 8.150 nan 0.000 0.447 287 V N 1.013 120.944 119.914 0.027 0.000 2.720 287 V HA -0.200 3.920 4.120 0.000 0.000 0.256 287 V C 1.587 177.686 176.094 0.008 0.000 1.082 287 V CA 1.981 64.293 62.300 0.020 0.000 1.101 287 V CB -0.751 31.071 31.823 -0.001 0.000 0.693 287 V HN 0.485 nan 8.190 nan 0.000 0.479 288 D N -0.194 120.213 120.400 0.012 0.000 2.312 288 D HA -0.041 4.599 4.640 0.000 0.000 0.211 288 D C 1.916 178.228 176.300 0.020 0.000 0.964 288 D CA 0.938 54.942 54.000 0.007 0.000 0.877 288 D CB 0.543 41.346 40.800 0.006 0.000 0.924 288 D HN 0.426 nan 8.370 nan 0.000 0.515 289 V N -0.557 119.385 119.914 0.047 0.000 2.908 289 V HA 0.095 4.215 4.120 0.000 0.000 0.240 289 V C 0.218 176.402 176.094 0.151 0.000 1.117 289 V CA 0.210 62.557 62.300 0.079 0.000 1.133 289 V CB 0.522 32.390 31.823 0.076 0.000 0.857 289 V HN -0.037 nan 8.190 nan 0.000 0.478 290 F N 1.485 121.420 119.950 -0.026 0.000 2.532 290 F HA 0.519 5.046 4.527 0.000 0.000 0.365 290 F C -1.954 173.832 175.800 -0.023 0.000 1.112 290 F CA -2.706 55.280 58.000 -0.024 0.000 1.082 290 F CB 1.856 40.838 39.000 -0.030 0.000 1.319 290 F HN -0.044 nan 8.300 nan 0.000 0.457 291 P HA -0.289 nan 4.420 nan 0.000 0.221 291 P C 0.155 177.345 177.300 -0.185 0.000 1.160 291 P CA 1.598 64.558 63.100 -0.234 0.000 0.933 291 P CB 0.092 31.623 31.700 -0.282 0.000 0.793 292 N N -0.044 118.465 118.700 -0.317 0.000 3.050 292 N HA 0.102 4.842 4.740 0.000 0.000 0.289 292 N C -1.067 174.524 175.510 0.136 0.000 1.209 292 N CA 0.153 53.150 53.050 -0.089 0.000 1.154 292 N CB -0.744 37.682 38.487 -0.102 0.000 1.444 292 N HN -0.052 nan 8.380 nan 0.000 0.529 293 S N 0.110 115.875 115.700 0.109 0.000 2.566 293 S HA 0.693 5.164 4.470 0.000 0.000 0.298 293 S C -0.857 173.767 174.600 0.040 0.000 1.083 293 S CA -0.712 57.560 58.200 0.121 0.000 0.978 293 S CB 2.094 65.371 63.200 0.129 0.000 1.073 293 S HN 0.061 nan 8.310 nan 0.000 0.491 294 V N 1.313 121.230 119.914 0.005 0.000 2.733 294 V HA 0.678 4.798 4.120 0.000 0.000 0.306 294 V C -0.354 175.695 176.094 -0.075 0.000 1.084 294 V CA -0.974 61.309 62.300 -0.028 0.000 0.905 294 V CB 1.803 33.598 31.823 -0.047 0.000 1.010 294 V HN 1.035 nan 8.190 nan 0.000 0.424 295 A N 3.474 126.264 122.820 -0.049 0.000 2.350 295 A HA 0.783 5.103 4.320 0.000 0.000 0.293 295 A C 0.724 178.240 177.584 -0.113 0.000 1.231 295 A CA 0.337 52.333 52.037 -0.069 0.000 0.883 295 A CB 0.180 19.165 19.000 -0.026 0.000 1.133 295 A HN 1.517 nan 8.150 nan 0.000 0.533 296 A N 2.465 125.105 122.820 -0.301 0.000 2.475 296 A HA 0.561 4.881 4.320 0.000 0.000 0.239 296 A C -0.119 177.320 177.584 -0.242 0.000 1.087 296 A CA 0.622 52.300 52.037 -0.597 0.000 0.779 296 A CB -0.093 18.326 19.000 -0.968 0.000 1.036 296 A HN 1.887 nan 8.150 nan 0.000 0.506 297 Y N -2.424 117.722 120.300 -0.256 0.000 2.604 297 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 297 Y C -1.116 174.764 175.900 -0.033 0.000 1.158 297 Y CA -2.076 55.963 58.100 -0.101 0.000 1.056 297 Y CB 0.046 38.476 38.460 -0.050 0.000 1.330 297 Y HN 0.556 nan 8.280 nan 0.000 0.457 298 D N 3.069 123.579 120.400 0.185 0.000 2.586 298 D HA 0.080 4.720 4.640 0.000 0.000 0.234 298 D C -0.324 176.106 176.300 0.216 0.000 1.132 298 D CA 1.573 55.574 54.000 0.002 0.000 0.860 298 D CB -0.236 40.525 40.800 -0.065 0.000 1.159 298 D HN 0.635 nan 8.370 nan 0.000 0.490 299 F N -1.446 118.604 119.950 0.167 0.000 2.988 299 F HA -0.251 4.276 4.527 0.000 0.000 0.287 299 F C 0.331 176.185 175.800 0.091 0.000 0.781 299 F CA -0.186 57.901 58.000 0.146 0.000 1.221 299 F CB -1.852 37.243 39.000 0.159 0.000 1.392 299 F HN 0.294 nan 8.300 nan 0.000 0.425 300 L N 1.642 122.864 121.223 -0.002 0.000 2.331 300 L HA 0.519 4.859 4.340 0.000 0.000 0.278 300 L C 0.301 177.218 176.870 0.077 0.000 1.106 300 L CA -0.263 54.407 54.840 -0.283 0.000 0.824 300 L CB 1.061 42.452 42.059 -1.114 0.000 1.142 300 L HN 0.182 nan 8.230 nan 0.000 0.443 301 E N 4.015 124.265 120.200 0.083 0.000 2.210 301 E HA 0.572 4.922 4.350 0.000 0.000 0.266 301 E C -1.869 174.782 176.600 0.085 0.000 0.883 301 E CA -0.792 55.672 56.400 0.107 0.000 0.761 301 E CB 1.860 31.615 29.700 0.092 0.000 1.156 301 E HN 0.568 nan 8.360 nan 0.000 0.412 302 V N 5.437 125.406 119.914 0.092 0.000 2.409 302 V HA 0.211 4.331 4.120 0.000 0.000 0.290 302 V C 0.156 176.271 176.094 0.034 0.000 1.017 302 V CA -1.060 61.282 62.300 0.071 0.000 0.841 302 V CB 1.359 33.250 31.823 0.113 0.000 1.003 302 V HN 0.676 nan 8.190 nan 0.000 0.426 303 N N 3.451 122.166 118.700 0.025 0.000 2.525 303 N HA 0.267 5.007 4.740 0.000 0.000 0.271 303 N C -0.849 174.665 175.510 0.007 0.000 1.194 303 N CA -0.109 52.948 53.050 0.011 0.000 0.964 303 N CB 1.888 40.383 38.487 0.014 0.000 1.126 303 N HN 0.405 nan 8.380 nan 0.000 0.452 304 V N 5.187 125.101 119.914 -0.001 0.000 2.313 304 V HA 0.369 4.490 4.120 0.000 0.000 0.278 304 V C -2.009 174.088 176.094 0.006 0.000 1.017 304 V CA -1.362 60.938 62.300 -0.000 0.000 0.823 304 V CB 1.009 32.826 31.823 -0.010 0.000 1.010 304 V HN 0.666 nan 8.190 nan 0.000 0.443 305 P HA 0.343 nan 4.420 nan 0.000 0.284 305 P C -0.722 176.582 177.300 0.007 0.000 1.258 305 P CA -0.808 62.296 63.100 0.008 0.000 0.824 305 P CB 1.051 32.756 31.700 0.008 0.000 1.038 306 R N 1.684 122.187 120.500 0.005 0.000 2.459 306 R HA 0.281 4.621 4.340 0.000 0.000 0.301 306 R C 0.923 177.225 176.300 0.003 0.000 1.286 306 R CA -0.181 55.921 56.100 0.002 0.000 1.046 306 R CB -1.632 28.667 30.300 -0.002 0.000 1.071 306 R HN 0.519 nan 8.270 nan 0.000 0.512 307 G N 0.000 108.803 108.800 0.005 0.000 5.446 307 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 307 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 307 G CA 0.000 45.103 45.100 0.005 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925