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 1cmj_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ATALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.609 177.584 0.041 0.000 1.274 5 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 5 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 6 P HA 0.420 nan 4.420 nan 0.000 0.274 6 P C 0.163 177.606 177.300 0.240 0.000 1.237 6 P CA 0.028 63.229 63.100 0.168 0.000 0.793 6 P CB 0.865 32.691 31.700 0.209 0.000 0.977 7 S N 0.732 116.566 115.700 0.223 0.000 2.576 7 S HA 0.397 4.865 4.470 -0.002 0.000 0.276 7 S C -0.369 174.411 174.600 0.299 0.000 1.339 7 S CA 0.067 58.389 58.200 0.203 0.000 1.039 7 S CB -0.366 62.913 63.200 0.133 0.000 0.902 7 S HN 0.468 nan 8.310 nan 0.000 0.516 8 F N 3.934 123.878 119.950 -0.010 0.000 2.601 8 F HA 0.505 5.031 4.527 -0.002 0.000 0.309 8 F C -2.424 173.311 175.800 -0.108 0.000 1.089 8 F CA -2.046 55.828 58.000 -0.211 0.000 0.940 8 F CB 1.549 40.309 39.000 -0.400 0.000 1.273 8 F HN 0.354 nan 8.300 nan 0.000 0.450 9 P HA 0.098 nan 4.420 nan 0.000 0.269 9 P C -0.808 175.960 177.300 -0.888 0.000 1.215 9 P CA 0.208 62.217 63.100 -1.818 0.000 0.780 9 P CB 0.484 31.581 31.700 -1.004 0.000 0.898 10 F N -0.524 118.976 119.950 -0.751 0.000 2.362 10 F HA 0.306 4.832 4.527 -0.003 0.000 0.311 10 F C 1.450 177.080 175.800 -0.282 0.000 1.161 10 F CA -0.603 57.189 58.000 -0.347 0.000 1.085 10 F CB -0.104 38.703 39.000 -0.321 0.000 1.311 10 F HN 0.149 nan 8.300 nan 0.000 0.524 11 S N 0.308 116.018 115.700 0.016 0.000 2.565 11 S HA 0.491 4.960 4.470 -0.002 0.000 0.290 11 S C -0.162 174.406 174.600 -0.054 0.000 1.150 11 S CA -0.921 57.255 58.200 -0.040 0.000 1.058 11 S CB 1.089 64.264 63.200 -0.041 0.000 1.032 11 S HN 0.348 nan 8.310 nan 0.000 0.510 12 R N 1.053 121.522 120.500 -0.051 0.000 2.679 12 R HA 0.168 4.506 4.340 -0.002 0.000 0.268 12 R C 1.327 177.583 176.300 -0.074 0.000 1.044 12 R CA 0.066 56.132 56.100 -0.056 0.000 1.105 12 R CB 0.103 30.370 30.300 -0.055 0.000 0.989 12 R HN 0.757 nan 8.270 nan 0.000 0.447 13 A N 1.640 124.414 122.820 -0.078 0.000 1.972 13 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 13 A C 0.806 178.346 177.584 -0.073 0.000 1.169 13 A CA 1.797 53.788 52.037 -0.077 0.000 0.635 13 A CB -0.159 18.801 19.000 -0.067 0.000 0.810 13 A HN 0.830 nan 8.150 nan 0.000 0.446 14 S N -5.371 110.274 115.700 -0.093 0.000 2.655 14 S HA 0.502 4.971 4.470 -0.002 0.000 0.266 14 S C 1.098 175.569 174.600 -0.215 0.000 1.149 14 S CA 0.238 58.368 58.200 -0.117 0.000 0.818 14 S CB 0.510 63.653 63.200 -0.095 0.000 1.130 14 S HN 1.063 nan 8.310 nan 0.000 0.476 15 G N 1.430 110.036 108.800 -0.323 0.000 2.681 15 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.220 15 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.220 15 G C -0.733 173.547 174.900 -1.033 0.000 1.210 15 G CA 1.770 46.404 45.100 -0.777 0.000 0.783 15 G HN 0.729 nan 8.290 nan 0.000 0.609 16 P HA 0.240 nan 4.420 nan 0.000 0.262 16 P C 0.040 177.312 177.300 -0.046 0.000 1.304 16 P CA 0.208 63.113 63.100 -0.326 0.000 0.859 16 P CB 0.496 32.157 31.700 -0.066 0.000 1.310 17 E N 1.262 121.393 120.200 -0.116 0.000 2.212 17 E HA 0.400 4.748 4.350 -0.002 0.000 0.270 17 E C -2.442 174.128 176.600 -0.051 0.000 0.956 17 E CA -2.545 53.812 56.400 -0.070 0.000 0.825 17 E CB 1.486 31.150 29.700 -0.061 0.000 1.167 17 E HN 0.098 nan 8.360 nan 0.000 0.400 18 P HA 0.240 nan 4.420 nan 0.000 0.278 18 P C -2.681 174.626 177.300 0.012 0.000 1.266 18 P CA -1.950 61.178 63.100 0.047 0.000 0.807 18 P CB -0.240 31.529 31.700 0.115 0.000 1.094 19 P HA -0.027 nan 4.420 nan 0.000 0.264 19 P C 0.611 177.780 177.300 -0.218 0.000 1.183 19 P CA 0.542 63.530 63.100 -0.186 0.000 0.763 19 P CB 0.019 31.506 31.700 -0.355 0.000 0.807 20 A N 3.583 126.281 122.820 -0.204 0.000 2.067 20 A HA -0.173 4.145 4.320 -0.002 0.000 0.219 20 A C 1.828 179.290 177.584 -0.204 0.000 1.158 20 A CA 1.378 53.321 52.037 -0.156 0.000 0.661 20 A CB -0.866 18.055 19.000 -0.133 0.000 0.801 20 A HN 0.505 nan 8.150 nan 0.000 0.452 21 E N -0.338 119.619 120.200 -0.405 0.000 2.118 21 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 21 E C 1.446 177.970 176.600 -0.126 0.000 0.992 21 E CA 1.449 57.579 56.400 -0.448 0.000 0.804 21 E CB -0.453 28.584 29.700 -1.103 0.000 0.741 21 E HN 0.647 nan 8.360 nan 0.000 0.458 22 F N 0.804 120.805 119.950 0.086 0.000 2.065 22 F HA -0.204 4.322 4.527 -0.003 0.000 0.298 22 F C 2.388 178.228 175.800 0.067 0.000 1.112 22 F CA 1.049 59.125 58.000 0.126 0.000 1.212 22 F CB -1.392 37.695 39.000 0.145 0.000 0.975 22 F HN 0.048 nan 8.300 nan 0.000 0.476 23 A N -0.015 122.936 122.820 0.219 0.000 1.883 23 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 23 A C 2.267 179.903 177.584 0.088 0.000 1.186 23 A CA 2.081 54.194 52.037 0.127 0.000 0.624 23 A CB -0.778 18.268 19.000 0.077 0.000 0.822 23 A HN 0.391 nan 8.150 nan 0.000 0.444 24 K N -0.573 119.860 120.400 0.056 0.000 2.097 24 K HA 0.005 4.324 4.320 -0.002 0.000 0.205 24 K C 1.848 178.481 176.600 0.056 0.000 1.050 24 K CA 1.283 57.589 56.287 0.031 0.000 0.938 24 K CB -0.328 32.165 32.500 -0.011 0.000 0.718 24 K HN 0.463 nan 8.250 nan 0.000 0.442 25 L N 0.478 121.760 121.223 0.098 0.000 2.056 25 L HA -0.125 4.213 4.340 -0.002 0.000 0.207 25 L C 2.485 179.421 176.870 0.109 0.000 1.078 25 L CA 1.093 56.007 54.840 0.123 0.000 0.749 25 L CB -0.273 41.913 42.059 0.210 0.000 0.901 25 L HN 0.117 nan 8.230 nan 0.000 0.433 26 R N -0.206 120.366 120.500 0.119 0.000 2.105 26 R HA -0.169 4.169 4.340 -0.002 0.000 0.239 26 R C 2.273 178.606 176.300 0.056 0.000 1.135 26 R CA 1.461 57.612 56.100 0.085 0.000 0.967 26 R CB -0.366 29.987 30.300 0.089 0.000 0.861 26 R HN 0.378 nan 8.270 nan 0.000 0.442 27 A N -0.133 122.718 122.820 0.052 0.000 1.975 27 A HA -0.076 4.243 4.320 -0.002 0.000 0.215 27 A C 1.949 179.550 177.584 0.027 0.000 1.170 27 A CA 1.590 53.647 52.037 0.033 0.000 0.656 27 A CB -0.002 19.015 19.000 0.028 0.000 0.821 27 A HN 0.456 nan 8.150 nan 0.000 0.449 28 T N -5.548 109.026 114.554 0.034 0.000 2.975 28 T HA 0.231 4.580 4.350 -0.002 0.000 0.261 28 T C 0.102 174.825 174.700 0.037 0.000 0.984 28 T CA 0.402 62.519 62.100 0.028 0.000 0.911 28 T CB 0.070 68.951 68.868 0.022 0.000 1.127 28 T HN 0.192 nan 8.240 nan 0.000 0.514 29 N N 1.382 120.114 118.700 0.053 0.000 2.732 29 N HA 0.355 5.094 4.740 -0.002 0.000 0.230 29 N C -2.756 172.806 175.510 0.086 0.000 1.487 29 N CA -1.499 51.592 53.050 0.069 0.000 0.765 29 N CB 1.494 40.026 38.487 0.076 0.000 1.384 29 N HN -0.051 nan 8.380 nan 0.000 0.530 30 P HA -0.072 nan 4.420 nan 0.000 0.218 30 P C -0.255 177.087 177.300 0.071 0.000 1.148 30 P CA 1.043 64.179 63.100 0.060 0.000 0.822 30 P CB 0.465 32.179 31.700 0.024 0.000 0.784 31 V N -0.239 119.725 119.914 0.084 0.000 2.380 31 V HA 0.406 4.525 4.120 -0.002 0.000 0.286 31 V C 0.020 176.288 176.094 0.291 0.000 1.015 31 V CA -0.428 61.951 62.300 0.131 0.000 0.834 31 V CB 1.212 33.035 31.823 -0.000 0.000 1.009 31 V HN 0.084 nan 8.190 nan 0.000 0.428 32 S N 3.639 119.540 115.700 0.336 0.000 2.661 32 S HA 0.705 5.174 4.470 -0.002 0.000 0.285 32 S C -1.064 173.587 174.600 0.085 0.000 1.138 32 S CA -1.030 57.337 58.200 0.279 0.000 0.855 32 S CB 2.165 65.454 63.200 0.147 0.000 1.136 32 S HN 0.540 nan 8.310 nan 0.000 0.484 33 Q N 0.523 120.173 119.800 -0.249 0.000 2.235 33 Q HA 0.649 4.987 4.340 -0.002 0.000 0.250 33 Q C -0.443 175.422 176.000 -0.225 0.000 0.909 33 Q CA -0.873 54.631 55.803 -0.499 0.000 0.910 33 Q CB 1.761 30.038 28.738 -0.768 0.000 1.223 33 Q HN 0.708 nan 8.270 nan 0.000 0.432 34 V N -1.172 118.610 119.914 -0.219 0.000 3.074 34 V HA 0.598 4.716 4.120 -0.002 0.000 0.314 34 V C -0.854 175.192 176.094 -0.080 0.000 1.117 34 V CA -1.153 61.096 62.300 -0.086 0.000 1.014 34 V CB 1.997 33.742 31.823 -0.130 0.000 1.057 34 V HN 0.626 nan 8.190 nan 0.000 0.438 35 K N 2.014 122.422 120.400 0.013 0.000 2.213 35 K HA 0.640 4.958 4.320 -0.002 0.000 0.270 35 K C -0.944 175.695 176.600 0.064 0.000 1.002 35 K CA -0.648 55.643 56.287 0.007 0.000 0.868 35 K CB 1.299 33.807 32.500 0.013 0.000 1.093 35 K HN 0.741 nan 8.250 nan 0.000 0.454 36 L N 4.425 125.672 121.223 0.040 0.000 2.454 36 L HA 0.225 4.563 4.340 -0.002 0.000 0.256 36 L C 1.652 178.581 176.870 0.099 0.000 1.136 36 L CA -0.623 54.290 54.840 0.121 0.000 0.804 36 L CB 0.214 42.343 42.059 0.118 0.000 1.181 36 L HN 0.749 nan 8.230 nan 0.000 0.469 37 F N 0.719 120.680 119.950 0.018 0.000 2.184 37 F HA -0.261 4.264 4.527 -0.003 0.000 0.301 37 F C 1.567 177.372 175.800 0.009 0.000 1.076 37 F CA 1.337 59.343 58.000 0.011 0.000 1.295 37 F CB -0.874 38.130 39.000 0.008 0.000 1.026 37 F HN 0.632 nan 8.300 nan 0.000 0.494 38 D N -1.000 118.756 120.400 -1.073 0.000 2.319 38 D HA 0.227 4.866 4.640 -0.002 0.000 0.230 38 D C 1.896 177.981 176.300 -0.358 0.000 1.094 38 D CA 0.428 53.921 54.000 -0.845 0.000 0.856 38 D CB -0.297 39.901 40.800 -1.003 0.000 0.915 38 D HN 0.585 nan 8.370 nan 0.000 0.517 39 G N 0.268 108.933 108.800 -0.226 0.000 2.205 39 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.261 39 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.261 39 G C 0.513 175.345 174.900 -0.114 0.000 0.980 39 G CA 0.506 45.530 45.100 -0.127 0.000 0.632 39 G HN 0.827 nan 8.290 nan 0.000 0.533 40 S N -0.079 115.539 115.700 -0.137 0.000 2.600 40 S HA 0.731 5.199 4.470 -0.002 0.000 0.265 40 S C 0.437 174.978 174.600 -0.099 0.000 1.325 40 S CA -0.491 57.645 58.200 -0.105 0.000 1.002 40 S CB 1.699 64.842 63.200 -0.096 0.000 0.921 40 S HN 0.643 nan 8.310 nan 0.000 0.554 41 L N 0.952 122.104 121.223 -0.118 0.000 2.332 41 L HA 0.852 5.191 4.340 -0.002 0.000 0.269 41 L C 0.197 176.950 176.870 -0.195 0.000 1.016 41 L CA -0.840 53.895 54.840 -0.175 0.000 0.809 41 L CB 1.661 43.578 42.059 -0.236 0.000 1.280 41 L HN 0.992 nan 8.230 nan 0.000 0.447 42 A N 0.450 123.108 122.820 -0.271 0.000 2.604 42 A HA 0.577 4.895 4.320 -0.002 0.000 0.295 42 A C -2.330 175.059 177.584 -0.325 0.000 1.067 42 A CA -0.549 51.347 52.037 -0.235 0.000 0.683 42 A CB 0.780 19.684 19.000 -0.160 0.000 1.281 42 A HN 0.627 nan 8.150 nan 0.000 0.407 43 W N 0.803 122.031 121.300 -0.121 0.000 2.351 43 W HA 0.551 5.209 4.660 -0.003 0.000 0.311 43 W C -0.126 176.290 176.519 -0.173 0.000 1.168 43 W CA -0.043 57.234 57.345 -0.114 0.000 1.200 43 W CB 1.548 30.963 29.460 -0.075 0.000 1.221 43 W HN 0.548 nan 8.180 nan 0.000 0.519 44 L N 5.444 126.697 121.223 0.049 0.000 2.272 44 L HA 0.589 4.928 4.340 -0.002 0.000 0.289 44 L C -0.806 176.078 176.870 0.023 0.000 1.032 44 L CA -0.628 54.151 54.840 -0.101 0.000 0.810 44 L CB 0.874 42.792 42.059 -0.236 0.000 1.205 44 L HN 0.161 nan 8.230 nan 0.000 0.422 45 V N 4.709 124.610 119.914 -0.022 0.000 2.394 45 V HA 0.407 4.525 4.120 -0.002 0.000 0.282 45 V C 0.953 177.015 176.094 -0.054 0.000 1.031 45 V CA 0.303 62.597 62.300 -0.010 0.000 0.881 45 V CB 1.159 32.975 31.823 -0.012 0.000 0.982 45 V HN 0.942 nan 8.190 nan 0.000 0.451 46 T N 0.616 115.157 114.554 -0.022 0.000 2.955 46 T HA 0.247 4.596 4.350 -0.002 0.000 0.251 46 T C 0.623 175.306 174.700 -0.029 0.000 1.002 46 T CA -0.248 61.821 62.100 -0.051 0.000 0.970 46 T CB 0.328 69.228 68.868 0.054 0.000 1.091 46 T HN 0.345 nan 8.240 nan 0.000 0.495 47 K N 1.915 122.312 120.400 -0.004 0.000 2.174 47 K HA 0.227 4.545 4.320 -0.002 0.000 0.275 47 K C 0.950 177.562 176.600 0.020 0.000 1.015 47 K CA -0.514 55.785 56.287 0.019 0.000 0.933 47 K CB 0.866 33.373 32.500 0.012 0.000 1.025 47 K HN 0.188 nan 8.250 nan 0.000 0.463 48 H N 4.648 123.693 119.070 -0.042 0.000 2.265 48 H HA -0.221 4.333 4.556 -0.003 0.000 0.293 48 H C 1.601 176.876 175.328 -0.088 0.000 1.089 48 H CA 2.715 58.727 56.048 -0.060 0.000 1.244 48 H CB 0.462 30.180 29.762 -0.074 0.000 1.355 48 H HN 0.610 nan 8.280 nan 0.000 0.485 49 K N 0.020 120.472 120.400 0.086 0.000 2.074 49 K HA -0.169 4.150 4.320 -0.002 0.000 0.209 49 K C 1.568 178.163 176.600 -0.009 0.000 1.048 49 K CA 1.998 58.303 56.287 0.030 0.000 0.926 49 K CB -0.195 32.319 32.500 0.022 0.000 0.713 49 K HN 0.255 nan 8.250 nan 0.000 0.444 50 D N 1.043 121.432 120.400 -0.018 0.000 2.183 50 D HA -0.054 4.584 4.640 -0.002 0.000 0.203 50 D C 2.178 178.499 176.300 0.036 0.000 0.969 50 D CA 0.799 54.805 54.000 0.009 0.000 0.842 50 D CB -0.042 40.739 40.800 -0.032 0.000 0.957 50 D HN 0.087 nan 8.370 nan 0.000 0.484 51 V N 0.676 120.550 119.914 -0.067 0.000 2.358 51 V HA -0.235 3.883 4.120 -0.002 0.000 0.246 51 V C 2.677 178.700 176.094 -0.119 0.000 1.047 51 V CA 1.127 63.366 62.300 -0.102 0.000 1.035 51 V CB -0.466 31.253 31.823 -0.174 0.000 0.658 51 V HN 0.274 nan 8.190 nan 0.000 0.452 52 C N -0.439 118.711 119.300 -0.250 0.000 2.413 52 C HA -0.183 4.275 4.460 -0.002 0.000 0.276 52 C C 2.563 177.565 174.990 0.020 0.000 1.248 52 C CA 1.266 60.114 59.018 -0.283 0.000 1.742 52 C CB -1.191 26.251 27.740 -0.497 0.000 2.017 52 C HN 0.666 nan 8.230 nan 0.000 0.481 53 F N 1.668 121.578 119.950 -0.066 0.000 2.069 53 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 53 F C 2.239 178.039 175.800 0.000 0.000 1.113 53 F CA 1.997 59.988 58.000 -0.015 0.000 1.214 53 F CB -0.551 38.425 39.000 -0.040 0.000 0.978 53 F HN 0.036 nan 8.300 nan 0.000 0.474 54 V N 0.677 120.618 119.914 0.045 0.000 2.343 54 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 54 V C 2.742 178.781 176.094 -0.093 0.000 1.051 54 V CA 1.800 64.069 62.300 -0.052 0.000 1.036 54 V CB -1.645 30.196 31.823 0.030 0.000 0.654 54 V HN 0.513 nan 8.190 nan 0.000 0.451 55 A N 0.360 123.173 122.820 -0.012 0.000 2.070 55 A HA -0.179 4.139 4.320 -0.002 0.000 0.220 55 A C 2.299 179.911 177.584 0.046 0.000 1.159 55 A CA 2.324 54.397 52.037 0.059 0.000 0.656 55 A CB -0.557 18.561 19.000 0.197 0.000 0.800 55 A HN 0.667 nan 8.150 nan 0.000 0.453 56 T N -4.491 110.051 114.554 -0.020 0.000 2.975 56 T HA 0.244 4.593 4.350 -0.002 0.000 0.257 56 T C 0.824 175.423 174.700 -0.168 0.000 1.003 56 T CA 0.578 62.649 62.100 -0.049 0.000 0.932 56 T CB -0.359 68.527 68.868 0.031 0.000 1.087 56 T HN 0.233 nan 8.240 nan 0.000 0.512 57 S N 1.707 117.190 115.700 -0.360 0.000 2.544 57 S HA 0.056 4.525 4.470 -0.002 0.000 0.290 57 S C 0.866 175.356 174.600 -0.183 0.000 1.276 57 S CA -0.301 57.651 58.200 -0.412 0.000 1.075 57 S CB 0.500 63.282 63.200 -0.695 0.000 0.849 57 S HN 0.472 nan 8.310 nan 0.000 0.494 58 E N 3.774 123.905 120.200 -0.114 0.000 2.482 58 E HA 0.019 4.367 4.350 -0.002 0.000 0.196 58 E C 1.252 177.833 176.600 -0.032 0.000 1.047 58 E CA 0.665 57.036 56.400 -0.049 0.000 0.869 58 E CB 0.084 29.770 29.700 -0.024 0.000 0.836 58 E HN 0.639 nan 8.360 nan 0.000 0.520 59 K N 0.216 120.589 120.400 -0.046 0.000 2.487 59 K HA 0.138 4.456 4.320 -0.002 0.000 0.192 59 K C -0.044 176.551 176.600 -0.008 0.000 1.027 59 K CA 0.213 56.492 56.287 -0.013 0.000 1.054 59 K CB 0.252 32.756 32.500 0.006 0.000 0.824 59 K HN 0.089 nan 8.250 nan 0.000 0.510 60 L N -0.166 121.040 121.223 -0.028 0.000 2.330 60 L HA 0.381 4.719 4.340 -0.002 0.000 0.271 60 L C -0.111 176.766 176.870 0.011 0.000 1.013 60 L CA -0.874 53.960 54.840 -0.010 0.000 0.816 60 L CB 1.873 43.907 42.059 -0.041 0.000 1.287 60 L HN -0.166 nan 8.230 nan 0.000 0.435 61 S N 0.262 115.989 115.700 0.045 0.000 2.568 61 S HA 0.425 4.894 4.470 -0.002 0.000 0.293 61 S C 0.051 174.722 174.600 0.117 0.000 1.089 61 S CA -0.689 57.550 58.200 0.064 0.000 0.945 61 S CB 2.051 65.293 63.200 0.070 0.000 1.077 61 S HN 0.694 nan 8.310 nan 0.000 0.485 62 K N 1.631 122.067 120.400 0.059 0.000 2.353 62 K HA 0.228 4.547 4.320 -0.002 0.000 0.195 62 K C -0.230 176.296 176.600 -0.124 0.000 1.031 62 K CA 0.110 56.427 56.287 0.049 0.000 1.079 62 K CB 0.509 32.904 32.500 -0.175 0.000 0.857 62 K HN 0.497 nan 8.250 nan 0.000 0.535 63 V N 2.739 122.608 119.914 -0.075 0.000 2.493 63 V HA -0.027 4.091 4.120 -0.002 0.000 0.292 63 V C 1.243 177.156 176.094 -0.303 0.000 1.016 63 V CA 0.527 62.740 62.300 -0.145 0.000 1.097 63 V CB 0.462 32.261 31.823 -0.040 0.000 0.947 63 V HN 0.261 nan 8.190 nan 0.000 0.479 64 R N 2.378 122.585 120.500 -0.488 0.000 2.276 64 R HA -0.047 4.292 4.340 -0.002 0.000 0.203 64 R C 1.834 178.017 176.300 -0.195 0.000 1.017 64 R CA 1.020 56.758 56.100 -0.603 0.000 1.010 64 R CB -0.189 29.745 30.300 -0.610 0.000 0.900 64 R HN 0.916 nan 8.270 nan 0.000 0.469 65 T N -2.044 112.445 114.554 -0.109 0.000 3.129 65 T HA 0.121 4.469 4.350 -0.002 0.000 0.251 65 T C 0.818 175.523 174.700 0.009 0.000 1.117 65 T CA -0.121 61.960 62.100 -0.032 0.000 1.034 65 T CB 0.109 68.962 68.868 -0.025 0.000 0.968 65 T HN -0.010 nan 8.240 nan 0.000 0.526 66 R N 2.057 122.573 120.500 0.027 0.000 2.298 66 R HA 0.286 4.625 4.340 -0.002 0.000 0.310 66 R C 0.107 176.471 176.300 0.107 0.000 1.068 66 R CA -0.395 55.747 56.100 0.070 0.000 0.957 66 R CB 0.711 31.068 30.300 0.095 0.000 1.003 66 R HN 0.414 nan 8.270 nan 0.000 0.454 67 Q N 1.132 120.980 119.800 0.080 0.000 2.300 67 Q HA 0.129 4.467 4.340 -0.002 0.000 0.280 67 Q C 0.694 176.750 176.000 0.094 0.000 1.033 67 Q CA 1.431 57.282 55.803 0.080 0.000 0.903 67 Q CB 0.599 29.368 28.738 0.052 0.000 1.195 67 Q HN 0.873 nan 8.270 nan 0.000 0.386 68 G N 3.365 112.225 108.800 0.099 0.000 2.211 68 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.201 68 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.201 68 G C -0.278 174.674 174.900 0.086 0.000 0.997 68 G CA -0.243 44.904 45.100 0.077 0.000 0.652 68 G HN 0.640 nan 8.290 nan 0.000 0.500 69 F N 4.418 124.385 119.950 0.029 0.000 2.578 69 F HA 0.451 4.977 4.527 -0.002 0.000 0.381 69 F C -1.132 174.695 175.800 0.044 0.000 1.069 69 F CA -1.251 56.767 58.000 0.031 0.000 1.231 69 F CB 0.804 39.819 39.000 0.025 0.000 1.086 69 F HN -0.020 nan 8.300 nan 0.000 0.564 70 P HA -0.021 nan 4.420 nan 0.000 0.241 70 P C -0.919 176.356 177.300 -0.041 0.000 1.760 70 P CA 0.108 63.055 63.100 -0.254 0.000 1.081 70 P CB -0.050 31.451 31.700 -0.332 0.000 1.975 71 E N 1.878 122.201 120.200 0.205 0.000 2.290 71 E HA 0.077 4.426 4.350 -0.002 0.000 0.277 71 E C 0.916 177.684 176.600 0.281 0.000 1.035 71 E CA -0.476 56.096 56.400 0.286 0.000 0.873 71 E CB 1.084 30.988 29.700 0.341 0.000 1.029 71 E HN 0.220 nan 8.360 nan 0.000 0.419 72 L N 1.809 123.111 121.223 0.132 0.000 2.592 72 L HA 0.026 4.364 4.340 -0.002 0.000 0.227 72 L C 0.763 177.483 176.870 -0.250 0.000 1.127 72 L CA 0.523 55.404 54.840 0.069 0.000 0.884 72 L CB -0.713 41.367 42.059 0.035 0.000 1.065 72 L HN 0.437 nan 8.230 nan 0.000 0.457 73 S N -3.706 111.645 115.700 -0.581 0.000 2.596 73 S HA 0.678 5.147 4.470 -0.002 0.000 0.270 73 S C 0.750 174.643 174.600 -1.178 0.000 1.155 73 S CA -0.269 57.288 58.200 -1.073 0.000 0.827 73 S CB 1.219 64.144 63.200 -0.458 0.000 1.130 73 S HN -0.080 nan 8.310 nan 0.000 0.467 74 A N 1.891 124.127 122.820 -0.973 0.000 1.877 74 A HA -0.021 4.297 4.320 -0.002 0.000 0.216 74 A C 2.312 179.838 177.584 -0.095 0.000 1.186 74 A CA 2.416 54.298 52.037 -0.258 0.000 0.620 74 A CB -1.685 17.294 19.000 -0.035 0.000 0.822 74 A HN 1.639 nan 8.150 nan 0.000 0.443 75 S N -0.375 115.249 115.700 -0.126 0.000 2.399 75 S HA 0.005 4.473 4.470 -0.002 0.000 0.231 75 S C 1.993 176.573 174.600 -0.035 0.000 1.022 75 S CA 1.212 59.379 58.200 -0.055 0.000 0.983 75 S CB -1.113 62.054 63.200 -0.055 0.000 0.803 75 S HN 0.703 nan 8.310 nan 0.000 0.480 76 G N 1.810 110.571 108.800 -0.066 0.000 2.418 76 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 76 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 76 G C 1.448 176.378 174.900 0.050 0.000 1.158 76 G CA 0.888 45.984 45.100 -0.007 0.000 0.771 76 G HN 0.547 nan 8.290 nan 0.000 0.545 77 K N -0.582 119.872 120.400 0.089 0.000 2.097 77 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 77 K C 2.713 179.360 176.600 0.078 0.000 1.049 77 K CA 1.177 57.546 56.287 0.135 0.000 0.933 77 K CB -0.010 32.628 32.500 0.230 0.000 0.717 77 K HN 0.128 nan 8.250 nan 0.000 0.442 78 Q N -0.153 119.681 119.800 0.057 0.000 2.079 78 Q HA -0.013 4.325 4.340 -0.002 0.000 0.200 78 Q C 1.823 177.835 176.000 0.021 0.000 0.974 78 Q CA 1.627 57.452 55.803 0.037 0.000 0.840 78 Q CB -0.340 28.416 28.738 0.029 0.000 0.898 78 Q HN 0.366 nan 8.270 nan 0.000 0.430 79 A N 0.258 123.088 122.820 0.016 0.000 2.067 79 A HA 0.020 4.338 4.320 -0.002 0.000 0.219 79 A C 2.065 179.645 177.584 -0.006 0.000 1.158 79 A CA 1.363 53.404 52.037 0.008 0.000 0.661 79 A CB -0.582 18.424 19.000 0.010 0.000 0.801 79 A HN 0.308 nan 8.150 nan 0.000 0.452 80 A N -0.751 122.064 122.820 -0.008 0.000 2.216 80 A HA 0.010 4.329 4.320 -0.002 0.000 0.214 80 A C 1.858 179.424 177.584 -0.030 0.000 1.160 80 A CA 1.624 53.638 52.037 -0.039 0.000 0.725 80 A CB -0.232 18.746 19.000 -0.037 0.000 0.784 80 A HN 0.372 nan 8.150 nan 0.000 0.472 81 K N 0.270 120.664 120.400 -0.009 0.000 2.243 81 K HA 0.283 4.601 4.320 -0.002 0.000 0.201 81 K C 1.030 177.625 176.600 -0.008 0.000 1.051 81 K CA 0.718 57.001 56.287 -0.005 0.000 0.970 81 K CB -0.346 32.157 32.500 0.004 0.000 0.755 81 K HN 0.441 nan 8.250 nan 0.000 0.465 82 A N 1.371 124.185 122.820 -0.010 0.000 2.406 82 A HA 0.075 4.393 4.320 -0.002 0.000 0.243 82 A C -0.164 177.415 177.584 -0.009 0.000 1.082 82 A CA -0.290 51.742 52.037 -0.008 0.000 0.786 82 A CB 0.053 19.049 19.000 -0.007 0.000 1.029 82 A HN 0.209 nan 8.150 nan 0.000 0.495 83 K N 1.487 121.886 120.400 -0.002 0.000 2.451 83 K HA 0.162 4.481 4.320 -0.002 0.000 0.280 83 K C -2.104 174.498 176.600 0.004 0.000 1.020 83 K CA -0.934 55.356 56.287 0.004 0.000 1.008 83 K CB 0.202 32.710 32.500 0.013 0.000 0.917 83 K HN 0.526 nan 8.250 nan 0.000 0.478 84 P HA 0.103 nan 4.420 nan 0.000 0.277 84 P C -0.787 176.525 177.300 0.021 0.000 1.240 84 P CA -0.461 62.637 63.100 -0.004 0.000 0.798 84 P CB 1.211 32.902 31.700 -0.016 0.000 0.979 85 T N -1.903 112.645 114.554 -0.009 0.000 2.937 85 T HA 0.353 4.702 4.350 -0.002 0.000 0.283 85 T C 1.225 175.931 174.700 0.010 0.000 1.012 85 T CA -0.647 61.447 62.100 -0.010 0.000 0.997 85 T CB 0.214 69.004 68.868 -0.128 0.000 1.136 85 T HN 0.356 nan 8.240 nan 0.000 0.551 86 F N -0.241 119.774 119.950 0.109 0.000 2.287 86 F HA -0.029 4.496 4.527 -0.003 0.000 0.301 86 F C 2.035 178.010 175.800 0.292 0.000 1.069 86 F CA 0.678 58.788 58.000 0.184 0.000 1.372 86 F CB -1.290 37.766 39.000 0.094 0.000 1.056 86 F HN 0.305 nan 8.300 nan 0.000 0.523 87 V N 1.185 120.962 119.914 -0.228 0.000 2.594 87 V HA -0.201 3.917 4.120 -0.002 0.000 0.253 87 V C 1.008 177.149 176.094 0.078 0.000 1.069 87 V CA 2.386 64.670 62.300 -0.027 0.000 1.082 87 V CB -0.529 31.161 31.823 -0.222 0.000 0.680 87 V HN 0.403 nan 8.190 nan 0.000 0.469 88 D N -0.320 120.096 120.400 0.028 0.000 2.501 88 D HA 0.293 4.931 4.640 -0.002 0.000 0.226 88 D C 0.269 176.588 176.300 0.031 0.000 1.198 88 D CA 0.123 54.100 54.000 -0.039 0.000 0.830 88 D CB 0.419 41.145 40.800 -0.123 0.000 1.014 88 D HN 0.429 nan 8.370 nan 0.000 0.496 89 M N 0.156 119.869 119.600 0.189 0.000 2.598 89 M HA 0.289 4.768 4.480 -0.002 0.000 0.317 89 M C -0.264 176.168 176.300 0.220 0.000 1.201 89 M CA -0.648 54.772 55.300 0.199 0.000 0.971 89 M CB 1.852 34.616 32.600 0.274 0.000 1.657 89 M HN -0.319 nan 8.290 nan 0.000 0.470 90 D N 0.936 121.433 120.400 0.162 0.000 2.392 90 D HA 0.533 5.171 4.640 -0.002 0.000 0.246 90 D C -2.470 173.923 176.300 0.155 0.000 1.013 90 D CA -1.364 52.721 54.000 0.142 0.000 0.993 90 D CB 1.158 42.009 40.800 0.086 0.000 1.219 90 D HN 0.156 nan 8.370 nan 0.000 0.538 91 P HA 0.157 nan 4.420 nan 0.000 0.272 91 P C -1.837 175.508 177.300 0.076 0.000 1.223 91 P CA -0.809 62.359 63.100 0.113 0.000 0.784 91 P CB 0.240 31.989 31.700 0.083 0.000 0.923 92 P HA 0.054 nan 4.420 nan 0.000 0.245 92 P C 0.812 178.166 177.300 0.091 0.000 1.203 92 P CA 0.671 63.809 63.100 0.063 0.000 0.792 92 P CB 0.354 32.070 31.700 0.026 0.000 0.997 93 E N -0.398 119.861 120.200 0.099 0.000 2.097 93 E HA -0.242 4.106 4.350 -0.002 0.000 0.196 93 E C 2.110 178.825 176.600 0.192 0.000 1.000 93 E CA 1.186 57.666 56.400 0.133 0.000 0.804 93 E CB -1.024 28.749 29.700 0.121 0.000 0.740 93 E HN 0.484 nan 8.360 nan 0.000 0.454 94 H N -0.104 119.023 119.070 0.094 0.000 2.257 94 H HA -0.192 4.362 4.556 -0.002 0.000 0.292 94 H C 1.784 177.114 175.328 0.003 0.000 1.075 94 H CA 1.933 58.027 56.048 0.076 0.000 1.212 94 H CB -0.007 29.755 29.762 -0.001 0.000 1.354 94 H HN 0.118 nan 8.280 nan 0.000 0.497 95 M N 0.294 119.735 119.600 -0.264 0.000 2.279 95 M HA -0.151 4.327 4.480 -0.002 0.000 0.264 95 M C 2.278 178.461 176.300 -0.194 0.000 1.062 95 M CA 1.161 56.247 55.300 -0.356 0.000 1.099 95 M CB -1.481 31.008 32.600 -0.185 0.000 1.394 95 M HN 0.510 nan 8.290 nan 0.000 0.426 96 H N -0.148 118.846 119.070 -0.127 0.000 2.387 96 H HA -0.185 4.369 4.556 -0.003 0.000 0.299 96 H C 1.991 177.265 175.328 -0.091 0.000 1.099 96 H CA 2.070 58.069 56.048 -0.081 0.000 1.315 96 H CB 0.226 29.971 29.762 -0.027 0.000 1.380 96 H HN 0.538 nan 8.280 nan 0.000 0.513 97 Q N 0.304 120.044 119.800 -0.100 0.000 2.165 97 Q HA -0.068 4.270 4.340 -0.002 0.000 0.197 97 Q C 2.623 178.435 176.000 -0.312 0.000 0.952 97 Q CA 0.323 56.058 55.803 -0.113 0.000 0.848 97 Q CB 0.155 28.979 28.738 0.143 0.000 0.931 97 Q HN 0.313 nan 8.270 nan 0.000 0.470 98 R N 0.442 120.575 120.500 -0.613 0.000 2.105 98 R HA -0.129 4.209 4.340 -0.002 0.000 0.239 98 R C 2.250 178.168 176.300 -0.637 0.000 1.135 98 R CA 1.887 57.274 56.100 -1.188 0.000 0.967 98 R CB -0.298 29.222 30.300 -1.300 0.000 0.861 98 R HN 0.334 nan 8.270 nan 0.000 0.442 99 S N -0.066 115.376 115.700 -0.430 0.000 2.469 99 S HA -0.142 4.327 4.470 -0.002 0.000 0.238 99 S C 1.904 176.378 174.600 -0.210 0.000 0.998 99 S CA 1.153 59.189 58.200 -0.274 0.000 0.957 99 S CB -0.214 62.854 63.200 -0.220 0.000 0.764 99 S HN 0.375 nan 8.310 nan 0.000 0.514 100 M N 1.275 120.738 119.600 -0.229 0.000 2.296 100 M HA 0.007 4.486 4.480 -0.002 0.000 0.265 100 M C 1.789 178.046 176.300 -0.071 0.000 1.064 100 M CA 1.328 56.541 55.300 -0.144 0.000 1.109 100 M CB -0.220 32.305 32.600 -0.126 0.000 1.396 100 M HN 0.486 nan 8.290 nan 0.000 0.430 101 V N -5.025 114.847 119.914 -0.070 0.000 3.477 101 V HA 0.202 4.321 4.120 -0.002 0.000 0.297 101 V C 1.531 177.723 176.094 0.163 0.000 1.433 101 V CA -0.136 62.204 62.300 0.067 0.000 1.052 101 V CB -0.264 31.662 31.823 0.172 0.000 0.895 101 V HN 0.184 nan 8.190 nan 0.000 0.438 102 E N 1.759 121.979 120.200 0.033 0.000 2.058 102 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 102 E C -0.161 176.525 176.600 0.143 0.000 0.997 102 E CA 2.070 58.532 56.400 0.102 0.000 0.801 102 E CB -1.460 28.213 29.700 -0.044 0.000 0.746 102 E HN 0.514 nan 8.360 nan 0.000 0.450 103 P HA -0.195 nan 4.420 nan 0.000 0.222 103 P C 1.338 178.601 177.300 -0.063 0.000 1.157 103 P CA 1.955 65.045 63.100 -0.016 0.000 0.905 103 P CB -0.275 31.401 31.700 -0.039 0.000 0.792 104 T N -2.271 112.184 114.554 -0.165 0.000 3.007 104 T HA -0.054 4.294 4.350 -0.002 0.000 0.270 104 T C 0.923 175.319 174.700 -0.507 0.000 1.107 104 T CA 0.994 62.852 62.100 -0.405 0.000 1.118 104 T CB -0.670 67.808 68.868 -0.649 0.000 0.889 104 T HN 0.098 nan 8.240 nan 0.000 0.506 105 F N 1.297 121.259 119.950 0.020 0.000 2.695 105 F HA 0.214 4.739 4.527 -0.002 0.000 0.303 105 F C 1.613 177.464 175.800 0.086 0.000 1.091 105 F CA -0.688 57.343 58.000 0.052 0.000 1.300 105 F CB -0.645 38.385 39.000 0.049 0.000 1.071 105 F HN -0.001 nan 8.300 nan 0.000 0.578 106 T N -1.422 113.226 114.554 0.157 0.000 2.855 106 T HA 0.011 4.359 4.350 -0.002 0.000 0.322 106 T C -1.595 173.088 174.700 -0.028 0.000 1.088 106 T CA -1.156 60.987 62.100 0.072 0.000 1.104 106 T CB 0.921 69.789 68.868 0.001 0.000 0.996 106 T HN -0.138 nan 8.240 nan 0.000 0.549 107 P HA -0.091 nan 4.420 nan 0.000 0.216 107 P C 1.507 178.723 177.300 -0.139 0.000 1.150 107 P CA 1.060 63.955 63.100 -0.343 0.000 0.837 107 P CB 0.071 31.471 31.700 -0.500 0.000 0.786 108 E N 0.024 120.161 120.200 -0.105 0.000 2.051 108 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 108 E C 1.997 178.570 176.600 -0.044 0.000 0.991 108 E CA 1.628 57.989 56.400 -0.065 0.000 0.799 108 E CB -1.157 28.509 29.700 -0.056 0.000 0.748 108 E HN 0.064 nan 8.360 nan 0.000 0.449 109 A N -0.063 122.731 122.820 -0.042 0.000 1.933 109 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 109 A C 2.486 180.054 177.584 -0.025 0.000 1.175 109 A CA 1.572 53.583 52.037 -0.043 0.000 0.628 109 A CB -0.661 18.301 19.000 -0.064 0.000 0.814 109 A HN 0.202 nan 8.150 nan 0.000 0.444 110 V N 0.100 120.012 119.914 -0.003 0.000 2.427 110 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 110 V C 2.450 178.560 176.094 0.027 0.000 1.051 110 V CA 2.136 64.456 62.300 0.033 0.000 1.048 110 V CB -0.586 31.285 31.823 0.079 0.000 0.666 110 V HN 0.504 nan 8.190 nan 0.000 0.456 111 K N 0.148 120.549 120.400 0.002 0.000 2.103 111 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 111 K C 1.913 178.519 176.600 0.010 0.000 1.048 111 K CA 1.451 57.739 56.287 0.002 0.000 0.930 111 K CB -0.219 32.270 32.500 -0.017 0.000 0.716 111 K HN 0.422 nan 8.250 nan 0.000 0.444 112 N N 0.748 119.449 118.700 0.003 0.000 2.457 112 N HA -0.053 4.686 4.740 -0.002 0.000 0.180 112 N C 1.476 177.002 175.510 0.027 0.000 1.050 112 N CA 0.628 53.682 53.050 0.006 0.000 0.906 112 N CB 0.106 38.585 38.487 -0.012 0.000 0.968 112 N HN 0.163 nan 8.380 nan 0.000 0.445 113 L N 0.300 121.549 121.223 0.044 0.000 2.558 113 L HA 0.027 4.366 4.340 -0.002 0.000 0.225 113 L C 2.152 179.101 176.870 0.131 0.000 1.128 113 L CA 0.117 55.020 54.840 0.104 0.000 0.868 113 L CB 0.009 42.135 42.059 0.112 0.000 1.006 113 L HN -0.015 nan 8.230 nan 0.000 0.454 114 Q N 1.357 121.203 119.800 0.076 0.000 2.062 114 Q HA -0.195 4.144 4.340 -0.002 0.000 0.209 114 Q C -0.651 175.378 176.000 0.049 0.000 0.996 114 Q CA 2.322 58.159 55.803 0.056 0.000 0.859 114 Q CB -1.276 27.485 28.738 0.039 0.000 0.920 114 Q HN 0.236 nan 8.270 nan 0.000 0.415 115 P HA -0.144 nan 4.420 nan 0.000 0.216 115 P C 0.818 178.157 177.300 0.066 0.000 1.150 115 P CA 1.238 64.368 63.100 0.050 0.000 0.837 115 P CB -0.333 31.398 31.700 0.051 0.000 0.786 116 Y N 0.421 120.725 120.300 0.006 0.000 2.200 116 Y HA -0.131 4.417 4.550 -0.003 0.000 0.290 116 Y C 2.026 177.941 175.900 0.025 0.000 1.137 116 Y CA 1.224 59.331 58.100 0.011 0.000 1.163 116 Y CB -1.090 37.374 38.460 0.007 0.000 0.988 116 Y HN -0.191 nan 8.280 nan 0.000 0.518 117 I N 0.238 120.667 120.570 -0.234 0.000 2.163 117 I HA -0.328 3.840 4.170 -0.002 0.000 0.243 117 I C 2.496 178.489 176.117 -0.206 0.000 1.085 117 I CA 1.844 62.976 61.300 -0.281 0.000 1.347 117 I CB -0.526 37.436 38.000 -0.064 0.000 1.044 117 I HN 0.246 nan 8.210 nan 0.000 0.408 118 Q N 1.307 121.046 119.800 -0.101 0.000 2.061 118 Q HA -0.258 4.081 4.340 -0.002 0.000 0.204 118 Q C 2.221 178.174 176.000 -0.079 0.000 0.984 118 Q CA 1.868 57.634 55.803 -0.063 0.000 0.846 118 Q CB -0.311 28.412 28.738 -0.026 0.000 0.902 118 Q HN 0.296 nan 8.270 nan 0.000 0.421 119 R N -1.091 119.353 120.500 -0.092 0.000 2.083 119 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 119 R C 2.010 178.259 176.300 -0.086 0.000 1.137 119 R CA 2.033 58.092 56.100 -0.069 0.000 0.951 119 R CB -0.522 29.759 30.300 -0.031 0.000 0.851 119 R HN 0.318 nan 8.270 nan 0.000 0.434 120 T N 0.102 114.534 114.554 -0.204 0.000 2.746 120 T HA -0.095 4.253 4.350 -0.002 0.000 0.267 120 T C 1.784 176.447 174.700 -0.062 0.000 1.039 120 T CA 1.437 63.448 62.100 -0.148 0.000 1.142 120 T CB -0.117 68.555 68.868 -0.327 0.000 0.866 120 T HN 0.046 nan 8.240 nan 0.000 0.444 121 V N 1.941 121.810 119.914 -0.074 0.000 2.307 121 V HA -0.151 3.967 4.120 -0.002 0.000 0.245 121 V C 2.369 178.511 176.094 0.079 0.000 1.045 121 V CA 1.674 63.994 62.300 0.034 0.000 1.024 121 V CB -0.542 31.300 31.823 0.033 0.000 0.651 121 V HN 0.411 nan 8.190 nan 0.000 0.449 122 D N 0.128 120.529 120.400 0.001 0.000 2.104 122 D HA -0.175 4.463 4.640 -0.002 0.000 0.194 122 D C 1.908 178.203 176.300 -0.008 0.000 0.994 122 D CA 1.546 55.528 54.000 -0.031 0.000 0.830 122 D CB -0.366 40.408 40.800 -0.043 0.000 0.959 122 D HN 0.408 nan 8.370 nan 0.000 0.452 123 D N -0.013 120.403 120.400 0.027 0.000 2.097 123 D HA -0.109 4.530 4.640 -0.002 0.000 0.195 123 D C 2.095 178.449 176.300 0.089 0.000 0.989 123 D CA 0.317 54.355 54.000 0.064 0.000 0.827 123 D CB -0.228 40.635 40.800 0.106 0.000 0.966 123 D HN 0.077 nan 8.370 nan 0.000 0.456 124 L N 0.441 121.732 121.223 0.113 0.000 2.141 124 L HA -0.046 4.293 4.340 -0.002 0.000 0.209 124 L C 2.356 179.319 176.870 0.154 0.000 1.094 124 L CA 1.021 55.949 54.840 0.147 0.000 0.763 124 L CB -0.961 41.182 42.059 0.141 0.000 0.908 124 L HN 0.116 nan 8.230 nan 0.000 0.437 125 L N -1.065 120.211 121.223 0.088 0.000 2.056 125 L HA -0.185 4.153 4.340 -0.002 0.000 0.207 125 L C 2.531 179.366 176.870 -0.057 0.000 1.078 125 L CA 0.912 55.698 54.840 -0.091 0.000 0.749 125 L CB -0.330 41.560 42.059 -0.282 0.000 0.901 125 L HN 0.210 nan 8.230 nan 0.000 0.433 126 E N -0.075 120.093 120.200 -0.053 0.000 2.077 126 E HA -0.239 4.109 4.350 -0.002 0.000 0.193 126 E C 2.178 178.800 176.600 0.036 0.000 0.989 126 E CA 1.396 57.779 56.400 -0.029 0.000 0.800 126 E CB -0.014 29.675 29.700 -0.019 0.000 0.746 126 E HN 0.227 nan 8.360 nan 0.000 0.452 127 Q N -0.097 119.738 119.800 0.059 0.000 2.020 127 Q HA -0.113 4.225 4.340 -0.002 0.000 0.202 127 Q C 2.320 178.368 176.000 0.079 0.000 0.982 127 Q CA 1.819 57.669 55.803 0.078 0.000 0.838 127 Q CB -0.695 28.101 28.738 0.097 0.000 0.899 127 Q HN 0.473 nan 8.270 nan 0.000 0.423 128 M N 0.400 120.040 119.600 0.067 0.000 2.260 128 M HA -0.240 4.239 4.480 -0.002 0.000 0.261 128 M C 1.955 178.283 176.300 0.046 0.000 1.066 128 M CA 1.662 56.985 55.300 0.038 0.000 1.082 128 M CB -0.017 32.556 32.600 -0.045 0.000 1.388 128 M HN 0.066 nan 8.290 nan 0.000 0.419 129 K N -0.125 120.330 120.400 0.091 0.000 2.031 129 K HA -0.176 4.142 4.320 -0.002 0.000 0.205 129 K C 1.778 178.511 176.600 0.221 0.000 1.049 129 K CA 1.623 58.018 56.287 0.179 0.000 0.939 129 K CB -0.140 32.497 32.500 0.229 0.000 0.717 129 K HN 0.485 nan 8.250 nan 0.000 0.438 130 Q N 0.325 120.208 119.800 0.139 0.000 2.369 130 Q HA -0.103 4.236 4.340 -0.002 0.000 0.206 130 Q C 1.309 177.373 176.000 0.107 0.000 0.963 130 Q CA 0.842 56.712 55.803 0.112 0.000 0.894 130 Q CB 0.157 28.943 28.738 0.080 0.000 0.965 130 Q HN 0.072 nan 8.270 nan 0.000 0.475 131 K N 0.661 121.133 120.400 0.121 0.000 2.633 131 K HA -0.031 4.287 4.320 -0.002 0.000 0.193 131 K C 0.314 176.972 176.600 0.096 0.000 1.033 131 K CA 0.698 57.045 56.287 0.100 0.000 0.980 131 K CB -0.590 31.972 32.500 0.103 0.000 0.800 131 K HN 0.279 nan 8.250 nan 0.000 0.493 132 G N -1.268 107.603 108.800 0.118 0.000 2.806 132 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.236 132 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.236 132 G C 0.417 175.303 174.900 -0.023 0.000 1.387 132 G CA -0.309 44.830 45.100 0.065 0.000 0.884 132 G HN 0.378 nan 8.290 nan 0.000 0.560 133 C N -1.377 117.841 119.300 -0.135 0.000 4.405 133 C HA 0.624 5.083 4.460 -0.002 0.000 0.362 133 C C 2.501 177.369 174.990 -0.203 0.000 1.885 133 C CA 1.364 60.190 59.018 -0.321 0.000 1.776 133 C CB -0.711 26.646 27.740 -0.637 0.000 2.989 133 C HN 1.900 nan 8.230 nan 0.000 0.612 134 A N 1.425 124.176 122.820 -0.116 0.000 2.119 134 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 134 A C 1.269 178.811 177.584 -0.069 0.000 1.152 134 A CA 1.371 53.360 52.037 -0.080 0.000 0.708 134 A CB -0.462 18.510 19.000 -0.046 0.000 0.805 134 A HN 0.828 nan 8.150 nan 0.000 0.460 135 N N 0.176 118.834 118.700 -0.070 0.000 2.376 135 N HA 0.355 5.093 4.740 -0.002 0.000 0.249 135 N C 0.686 176.155 175.510 -0.069 0.000 1.140 135 N CA 0.600 53.617 53.050 -0.054 0.000 0.870 135 N CB 0.334 38.799 38.487 -0.036 0.000 1.124 135 N HN 0.510 nan 8.380 nan 0.000 0.505 136 G N 1.747 110.490 108.800 -0.094 0.000 2.685 136 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.387 136 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.387 136 G C -3.162 171.652 174.900 -0.143 0.000 1.324 136 G CA -1.091 43.947 45.100 -0.103 0.000 0.878 136 G HN 0.199 nan 8.290 nan 0.000 0.527 137 P HA 0.505 nan 4.420 nan 0.000 0.274 137 P C 0.293 177.528 177.300 -0.108 0.000 1.231 137 P CA -0.049 62.959 63.100 -0.153 0.000 0.790 137 P CB 1.292 32.923 31.700 -0.114 0.000 0.951 138 V N -1.864 117.993 119.914 -0.096 0.000 2.881 138 V HA 0.573 4.692 4.120 -0.002 0.000 0.316 138 V C -0.394 175.693 176.094 -0.012 0.000 1.070 138 V CA -0.996 61.287 62.300 -0.029 0.000 0.976 138 V CB 1.833 33.672 31.823 0.028 0.000 1.038 138 V HN 0.320 nan 8.190 nan 0.000 0.446 139 D N 2.093 122.493 120.400 -0.000 0.000 2.365 139 D HA 0.194 4.832 4.640 -0.002 0.000 0.237 139 D C 0.755 177.068 176.300 0.021 0.000 1.190 139 D CA -0.055 53.946 54.000 0.001 0.000 0.867 139 D CB 1.190 41.988 40.800 -0.003 0.000 1.050 139 D HN 0.725 nan 8.370 nan 0.000 0.491 140 L N 4.277 125.515 121.223 0.024 0.000 2.127 140 L HA -0.172 4.166 4.340 -0.002 0.000 0.211 140 L C 1.642 178.563 176.870 0.086 0.000 1.089 140 L CA 1.265 56.139 54.840 0.057 0.000 0.757 140 L CB 0.094 42.183 42.059 0.050 0.000 0.899 140 L HN 0.374 nan 8.230 nan 0.000 0.434 141 V N -0.023 119.916 119.914 0.041 0.000 2.244 141 V HA -0.303 3.815 4.120 -0.002 0.000 0.244 141 V C 2.529 178.626 176.094 0.006 0.000 1.042 141 V CA 2.237 64.549 62.300 0.019 0.000 1.006 141 V CB -0.657 31.164 31.823 -0.004 0.000 0.641 141 V HN 0.514 nan 8.190 nan 0.000 0.446 142 K N -0.031 120.373 120.400 0.006 0.000 2.057 142 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 142 K C 1.987 178.593 176.600 0.009 0.000 1.049 142 K CA 1.663 57.951 56.287 0.002 0.000 0.931 142 K CB -0.068 32.435 32.500 0.006 0.000 0.714 142 K HN 0.398 nan 8.250 nan 0.000 0.440 143 E N -1.026 119.198 120.200 0.039 0.000 2.371 143 E HA -0.065 4.284 4.350 -0.002 0.000 0.194 143 E C 1.059 177.738 176.600 0.131 0.000 1.012 143 E CA 0.663 57.102 56.400 0.064 0.000 0.860 143 E CB 0.191 29.931 29.700 0.068 0.000 0.811 143 E HN 0.352 nan 8.360 nan 0.000 0.502 144 F N -0.333 119.562 119.950 -0.092 0.000 1.975 144 F HA 0.344 4.870 4.527 -0.003 0.000 0.259 144 F C 1.910 177.636 175.800 -0.125 0.000 1.011 144 F CA 0.695 58.624 58.000 -0.119 0.000 1.196 144 F CB -0.545 38.391 39.000 -0.106 0.000 1.427 144 F HN -0.121 nan 8.300 nan 0.000 0.669 145 A N 0.891 123.658 122.820 -0.089 0.000 1.940 145 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 145 A C 1.959 179.425 177.584 -0.197 0.000 1.176 145 A CA 2.176 54.105 52.037 -0.181 0.000 0.631 145 A CB -1.076 17.914 19.000 -0.016 0.000 0.814 145 A HN 0.514 nan 8.150 nan 0.000 0.446 146 L N 0.418 121.554 121.223 -0.146 0.000 2.049 146 L HA 0.049 4.387 4.340 -0.002 0.000 0.203 146 L C -0.723 176.032 176.870 -0.191 0.000 1.074 146 L CA 2.101 56.864 54.840 -0.128 0.000 0.749 146 L CB -1.007 41.008 42.059 -0.073 0.000 0.907 146 L HN 0.189 nan 8.230 nan 0.000 0.439 147 P HA -0.097 nan 4.420 nan 0.000 0.219 147 P C 2.014 178.959 177.300 -0.592 0.000 1.150 147 P CA 1.250 64.011 63.100 -0.566 0.000 0.814 147 P CB 0.003 31.208 31.700 -0.825 0.000 0.787 148 V N 2.816 122.423 119.914 -0.512 0.000 2.219 148 V HA -0.169 3.950 4.120 -0.002 0.000 0.248 148 V C 0.067 176.031 176.094 -0.216 0.000 1.053 148 V CA 3.427 65.467 62.300 -0.434 0.000 1.009 148 V CB -2.537 28.907 31.823 -0.631 0.000 0.636 148 V HN 0.198 nan 8.190 nan 0.000 0.445 149 P HA -0.075 nan 4.420 nan 0.000 0.217 149 P C 1.844 179.130 177.300 -0.024 0.000 1.151 149 P CA 1.691 64.749 63.100 -0.070 0.000 0.828 149 P CB -0.086 31.573 31.700 -0.069 0.000 0.788 150 S N -0.511 115.171 115.700 -0.029 0.000 2.348 150 S HA -0.176 4.292 4.470 -0.002 0.000 0.221 150 S C 2.019 176.799 174.600 0.300 0.000 1.033 150 S CA 1.237 59.464 58.200 0.046 0.000 1.010 150 S CB -1.332 61.949 63.200 0.134 0.000 0.891 150 S HN 0.061 nan 8.310 nan 0.000 0.442 151 Y N 1.644 122.019 120.300 0.124 0.000 2.165 151 Y HA -0.044 4.504 4.550 -0.002 0.000 0.286 151 Y C 2.210 178.254 175.900 0.240 0.000 1.155 151 Y CA -0.119 58.104 58.100 0.206 0.000 1.164 151 Y CB -1.055 37.498 38.460 0.155 0.000 0.978 151 Y HN 0.221 nan 8.280 nan 0.000 0.513 152 I N -1.065 119.710 120.570 0.341 0.000 2.142 152 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 152 I C 2.334 178.613 176.117 0.269 0.000 1.078 152 I CA 1.328 62.832 61.300 0.341 0.000 1.343 152 I CB -0.432 37.690 38.000 0.203 0.000 1.046 152 I HN 0.125 nan 8.210 nan 0.000 0.405 153 I N -0.031 120.633 120.570 0.158 0.000 2.252 153 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 153 I C 2.288 178.480 176.117 0.126 0.000 1.102 153 I CA 1.711 63.071 61.300 0.100 0.000 1.385 153 I CB -0.494 37.498 38.000 -0.013 0.000 1.064 153 I HN 0.092 nan 8.210 nan 0.000 0.414 154 Y N 0.832 121.215 120.300 0.139 0.000 2.181 154 Y HA -0.222 4.326 4.550 -0.002 0.000 0.288 154 Y C 2.756 178.722 175.900 0.110 0.000 1.146 154 Y CA 1.937 60.105 58.100 0.113 0.000 1.164 154 Y CB -1.423 37.089 38.460 0.086 0.000 0.982 154 Y HN 0.158 nan 8.280 nan 0.000 0.515 155 T N 0.498 115.234 114.554 0.303 0.000 2.746 155 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 155 T C 2.206 176.956 174.700 0.083 0.000 1.039 155 T CA 1.342 63.552 62.100 0.184 0.000 1.142 155 T CB -0.597 68.403 68.868 0.220 0.000 0.866 155 T HN 0.209 nan 8.240 nan 0.000 0.444 156 L N 0.387 121.657 121.223 0.079 0.000 2.083 156 L HA -0.058 4.280 4.340 -0.002 0.000 0.209 156 L C 2.458 179.351 176.870 0.038 0.000 1.083 156 L CA 1.129 55.970 54.840 0.001 0.000 0.752 156 L CB -0.561 41.497 42.059 -0.001 0.000 0.899 156 L HN 0.271 nan 8.230 nan 0.000 0.433 157 L N -0.841 120.452 121.223 0.116 0.000 2.093 157 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 157 L C 1.589 178.534 176.870 0.126 0.000 1.085 157 L CA 1.283 56.209 54.840 0.143 0.000 0.755 157 L CB -0.379 41.809 42.059 0.215 0.000 0.904 157 L HN 0.544 nan 8.230 nan 0.000 0.435 158 G N -1.556 107.321 108.800 0.129 0.000 2.370 158 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.174 158 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.174 158 G C 0.030 175.006 174.900 0.127 0.000 1.002 158 G CA -0.326 44.834 45.100 0.100 0.000 0.730 158 G HN -0.017 nan 8.290 nan 0.000 0.497 159 V N 3.785 123.806 119.914 0.178 0.000 2.585 159 V HA 0.333 4.451 4.120 -0.002 0.000 0.296 159 V C -0.979 175.184 176.094 0.116 0.000 1.035 159 V CA -0.702 61.701 62.300 0.171 0.000 1.084 159 V CB 0.974 32.847 31.823 0.083 0.000 0.953 159 V HN 0.289 nan 8.190 nan 0.000 0.483 160 P HA 0.038 nan 4.420 nan 0.000 0.271 160 P C 0.700 178.062 177.300 0.102 0.000 1.218 160 P CA -0.280 62.883 63.100 0.106 0.000 0.780 160 P CB 0.657 32.412 31.700 0.091 0.000 0.901 161 F N 3.689 123.619 119.950 -0.034 0.000 2.087 161 F HA -0.289 4.237 4.527 -0.003 0.000 0.299 161 F C 1.707 177.448 175.800 -0.098 0.000 1.100 161 F CA 2.115 60.072 58.000 -0.071 0.000 1.226 161 F CB -1.199 37.779 39.000 -0.036 0.000 0.983 161 F HN 0.323 nan 8.300 nan 0.000 0.479 162 N N -0.186 118.452 118.700 -0.104 0.000 2.443 162 N HA -0.141 4.597 4.740 -0.002 0.000 0.184 162 N C 0.830 176.217 175.510 -0.205 0.000 1.037 162 N CA 1.251 54.177 53.050 -0.206 0.000 0.896 162 N CB -0.180 38.275 38.487 -0.054 0.000 0.959 162 N HN 0.289 nan 8.380 nan 0.000 0.442 163 D N -0.523 119.778 120.400 -0.165 0.000 2.349 163 D HA 0.101 4.740 4.640 -0.002 0.000 0.214 163 D C 1.657 177.792 176.300 -0.276 0.000 1.063 163 D CA 0.014 53.918 54.000 -0.160 0.000 0.847 163 D CB 0.155 40.903 40.800 -0.086 0.000 0.933 163 D HN 0.234 nan 8.370 nan 0.000 0.513 164 L N 0.671 121.672 121.223 -0.371 0.000 1.989 164 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 164 L C 2.462 179.165 176.870 -0.279 0.000 1.071 164 L CA 1.452 56.018 54.840 -0.458 0.000 0.749 164 L CB -0.356 41.203 42.059 -0.833 0.000 0.890 164 L HN 0.051 nan 8.230 nan 0.000 0.431 165 E N -0.473 119.588 120.200 -0.231 0.000 2.058 165 E HA -0.309 4.040 4.350 -0.002 0.000 0.194 165 E C 2.223 178.837 176.600 0.024 0.000 0.997 165 E CA 1.699 58.102 56.400 0.004 0.000 0.801 165 E CB -0.249 29.449 29.700 -0.003 0.000 0.746 165 E HN 0.427 nan 8.360 nan 0.000 0.450 166 Y N 0.951 121.175 120.300 -0.126 0.000 2.163 166 Y HA -0.144 4.404 4.550 -0.002 0.000 0.288 166 Y C 1.925 177.746 175.900 -0.131 0.000 1.136 166 Y CA 1.657 59.689 58.100 -0.113 0.000 1.147 166 Y CB -0.212 38.167 38.460 -0.134 0.000 0.987 166 Y HN 0.038 nan 8.280 nan 0.000 0.509 167 L N -0.967 120.079 121.223 -0.296 0.000 2.141 167 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 167 L C 2.270 179.081 176.870 -0.099 0.000 1.094 167 L CA 1.631 56.204 54.840 -0.444 0.000 0.763 167 L CB -0.860 40.629 42.059 -0.950 0.000 0.908 167 L HN 0.217 nan 8.230 nan 0.000 0.437 168 T N -0.917 113.674 114.554 0.062 0.000 2.746 168 T HA -0.263 4.086 4.350 -0.002 0.000 0.267 168 T C 1.839 176.578 174.700 0.064 0.000 1.039 168 T CA 1.558 63.810 62.100 0.253 0.000 1.142 168 T CB -0.107 68.949 68.868 0.312 0.000 0.866 168 T HN 0.406 nan 8.240 nan 0.000 0.444 169 Q N 0.312 120.083 119.800 -0.048 0.000 2.050 169 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 169 Q C 2.292 178.203 176.000 -0.149 0.000 0.980 169 Q CA 1.187 56.930 55.803 -0.099 0.000 0.840 169 Q CB -0.064 28.595 28.738 -0.132 0.000 0.898 169 Q HN 0.344 nan 8.270 nan 0.000 0.424 170 Q N 0.690 120.321 119.800 -0.282 0.000 2.084 170 Q HA -0.158 4.180 4.340 -0.002 0.000 0.202 170 Q C 1.751 177.710 176.000 -0.069 0.000 0.978 170 Q CA 1.604 57.264 55.803 -0.238 0.000 0.844 170 Q CB -0.723 27.786 28.738 -0.381 0.000 0.898 170 Q HN 0.589 nan 8.270 nan 0.000 0.426 171 N N 0.156 118.857 118.700 0.001 0.000 2.244 171 N HA -0.119 4.620 4.740 -0.002 0.000 0.183 171 N C 1.577 177.084 175.510 -0.006 0.000 1.016 171 N CA 1.024 54.097 53.050 0.038 0.000 0.866 171 N CB 0.171 38.703 38.487 0.075 0.000 0.980 171 N HN 0.179 nan 8.380 nan 0.000 0.430 172 A N 1.285 124.097 122.820 -0.014 0.000 1.930 172 A HA -0.018 4.300 4.320 -0.002 0.000 0.217 172 A C 2.160 179.730 177.584 -0.022 0.000 1.175 172 A CA 0.584 52.608 52.037 -0.023 0.000 0.627 172 A CB -0.482 18.505 19.000 -0.022 0.000 0.815 172 A HN 0.340 nan 8.150 nan 0.000 0.443 173 I N -0.825 119.729 120.570 -0.026 0.000 2.454 173 I HA -0.250 3.919 4.170 -0.002 0.000 0.254 173 I C 2.646 178.760 176.117 -0.005 0.000 1.156 173 I CA 0.932 62.220 61.300 -0.019 0.000 1.433 173 I CB -0.273 37.711 38.000 -0.027 0.000 1.082 173 I HN 0.309 nan 8.210 nan 0.000 0.432 174 R N 0.216 120.718 120.500 0.003 0.000 2.105 174 R HA -0.149 4.189 4.340 -0.002 0.000 0.239 174 R C 1.894 178.196 176.300 0.003 0.000 1.135 174 R CA 2.025 58.136 56.100 0.018 0.000 0.967 174 R CB -0.313 30.006 30.300 0.031 0.000 0.861 174 R HN 0.477 nan 8.270 nan 0.000 0.442 175 T N -2.951 111.596 114.554 -0.011 0.000 3.040 175 T HA 0.172 4.520 4.350 -0.002 0.000 0.266 175 T C 0.303 174.994 174.700 -0.016 0.000 1.005 175 T CA -0.609 61.481 62.100 -0.017 0.000 0.906 175 T CB 0.086 68.938 68.868 -0.028 0.000 1.082 175 T HN -0.102 nan 8.240 nan 0.000 0.531 176 N N 1.978 120.670 118.700 -0.014 0.000 2.454 176 N HA 0.289 5.027 4.740 -0.002 0.000 0.254 176 N C 1.556 177.060 175.510 -0.010 0.000 1.228 176 N CA 0.515 53.557 53.050 -0.013 0.000 0.900 176 N CB 1.044 39.523 38.487 -0.012 0.000 1.089 176 N HN 0.390 nan 8.380 nan 0.000 0.449 177 G N 0.484 109.278 108.800 -0.009 0.000 2.422 177 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 177 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 177 G C 1.392 176.288 174.900 -0.006 0.000 1.140 177 G CA 1.032 46.127 45.100 -0.008 0.000 0.775 177 G HN 0.608 nan 8.290 nan 0.000 0.545 178 S N 0.153 115.849 115.700 -0.006 0.000 2.453 178 S HA 0.109 4.578 4.470 -0.002 0.000 0.231 178 S C 1.304 175.902 174.600 -0.003 0.000 1.005 178 S CA 0.468 58.665 58.200 -0.004 0.000 0.949 178 S CB -0.147 63.051 63.200 -0.004 0.000 0.774 178 S HN 0.104 nan 8.310 nan 0.000 0.510 179 S N 2.941 118.638 115.700 -0.004 0.000 2.562 179 S HA 0.354 4.822 4.470 -0.002 0.000 0.281 179 S C 0.653 175.253 174.600 -0.000 0.000 1.333 179 S CA -0.091 58.108 58.200 -0.002 0.000 1.052 179 S CB 0.814 64.013 63.200 -0.002 0.000 0.884 179 S HN 0.742 nan 8.310 nan 0.000 0.506 180 T N -0.006 114.549 114.554 0.002 0.000 2.816 180 T HA 0.557 4.906 4.350 -0.002 0.000 0.282 180 T C 1.448 176.150 174.700 0.004 0.000 0.993 180 T CA -0.418 61.683 62.100 0.002 0.000 0.994 180 T CB 0.866 69.736 68.868 0.004 0.000 1.025 180 T HN 0.517 nan 8.240 nan 0.000 0.529 181 A N 0.935 123.757 122.820 0.003 0.000 1.908 181 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 181 A C 2.605 180.194 177.584 0.008 0.000 1.181 181 A CA 1.188 53.227 52.037 0.004 0.000 0.627 181 A CB -0.762 18.240 19.000 0.002 0.000 0.818 181 A HN 0.857 nan 8.150 nan 0.000 0.445 182 R N -0.431 120.074 120.500 0.009 0.000 2.080 182 R HA -0.161 4.177 4.340 -0.002 0.000 0.236 182 R C 2.144 178.452 176.300 0.014 0.000 1.137 182 R CA 1.872 57.979 56.100 0.011 0.000 0.943 182 R CB -0.458 29.848 30.300 0.011 0.000 0.846 182 R HN 0.730 nan 8.270 nan 0.000 0.431 183 E N 0.113 120.320 120.200 0.013 0.000 2.085 183 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 183 E C 1.988 178.598 176.600 0.017 0.000 0.994 183 E CA 1.310 57.719 56.400 0.014 0.000 0.801 183 E CB -0.141 29.566 29.700 0.010 0.000 0.743 183 E HN 0.351 nan 8.360 nan 0.000 0.453 184 A N 0.867 123.696 122.820 0.015 0.000 1.902 184 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 184 A C 2.345 179.949 177.584 0.034 0.000 1.181 184 A CA 1.747 53.797 52.037 0.022 0.000 0.623 184 A CB -0.489 18.521 19.000 0.016 0.000 0.818 184 A HN 0.133 nan 8.150 nan 0.000 0.443 185 S N -0.108 115.608 115.700 0.027 0.000 2.368 185 S HA -0.024 4.445 4.470 -0.002 0.000 0.225 185 S C 2.326 176.943 174.600 0.028 0.000 1.030 185 S CA 1.163 59.380 58.200 0.027 0.000 0.999 185 S CB -0.497 62.712 63.200 0.017 0.000 0.844 185 S HN 0.799 nan 8.310 nan 0.000 0.459 186 A N 1.707 124.543 122.820 0.026 0.000 1.877 186 A HA 0.064 4.382 4.320 -0.002 0.000 0.216 186 A C 2.370 179.979 177.584 0.041 0.000 1.186 186 A CA 1.794 53.849 52.037 0.030 0.000 0.620 186 A CB -1.154 17.863 19.000 0.030 0.000 0.822 186 A HN 0.518 nan 8.150 nan 0.000 0.443 187 A N 0.036 122.881 122.820 0.041 0.000 1.902 187 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 187 A C 1.962 179.597 177.584 0.085 0.000 1.181 187 A CA 2.115 54.179 52.037 0.045 0.000 0.623 187 A CB -0.841 18.174 19.000 0.025 0.000 0.818 187 A HN 0.652 nan 8.150 nan 0.000 0.443 188 N N -0.927 117.831 118.700 0.097 0.000 2.043 188 N HA -0.246 4.493 4.740 -0.002 0.000 0.193 188 N C 1.951 177.478 175.510 0.027 0.000 1.037 188 N CA 1.971 55.108 53.050 0.145 0.000 0.851 188 N CB -0.231 38.333 38.487 0.128 0.000 1.027 188 N HN 0.411 nan 8.380 nan 0.000 0.422 189 Q N 0.856 120.653 119.800 -0.005 0.000 2.167 189 Q HA -0.123 4.215 4.340 -0.002 0.000 0.202 189 Q C 1.761 177.762 176.000 0.002 0.000 0.970 189 Q CA 1.533 57.311 55.803 -0.041 0.000 0.855 189 Q CB -0.294 28.432 28.738 -0.020 0.000 0.911 189 Q HN 0.575 nan 8.270 nan 0.000 0.438 190 E N -1.006 119.224 120.200 0.050 0.000 2.077 190 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 190 E C 1.463 178.145 176.600 0.137 0.000 0.989 190 E CA 0.976 57.432 56.400 0.094 0.000 0.800 190 E CB -0.070 29.693 29.700 0.105 0.000 0.746 190 E HN 0.298 nan 8.360 nan 0.000 0.452 191 L N 0.867 122.177 121.223 0.145 0.000 2.046 191 L HA -0.123 4.215 4.340 -0.002 0.000 0.208 191 L C 2.371 179.367 176.870 0.210 0.000 1.077 191 L CA 1.375 56.354 54.840 0.233 0.000 0.747 191 L CB -0.860 41.433 42.059 0.390 0.000 0.896 191 L HN 0.304 nan 8.230 nan 0.000 0.432 192 L N -0.914 120.307 121.223 -0.003 0.000 2.046 192 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 192 L C 2.155 179.029 176.870 0.006 0.000 1.077 192 L CA 1.033 55.795 54.840 -0.130 0.000 0.747 192 L CB -0.497 41.356 42.059 -0.344 0.000 0.896 192 L HN 0.250 nan 8.230 nan 0.000 0.432 193 D N -1.061 119.362 120.400 0.039 0.000 2.144 193 D HA -0.228 4.411 4.640 -0.002 0.000 0.200 193 D C 1.869 178.225 176.300 0.093 0.000 0.978 193 D CA 1.150 55.181 54.000 0.051 0.000 0.833 193 D CB -0.163 40.670 40.800 0.055 0.000 0.961 193 D HN 0.300 nan 8.370 nan 0.000 0.470 194 Y N 1.184 121.508 120.300 0.040 0.000 2.200 194 Y HA -0.095 4.454 4.550 -0.003 0.000 0.290 194 Y C 2.102 178.037 175.900 0.057 0.000 1.137 194 Y CA 1.201 59.331 58.100 0.051 0.000 1.163 194 Y CB -0.217 38.286 38.460 0.072 0.000 0.988 194 Y HN -0.093 nan 8.280 nan 0.000 0.518 195 L N -0.557 120.821 121.223 0.258 0.000 2.141 195 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 195 L C 2.718 179.619 176.870 0.052 0.000 1.094 195 L CA 0.920 55.873 54.840 0.189 0.000 0.763 195 L CB -0.845 41.364 42.059 0.248 0.000 0.908 195 L HN 0.320 nan 8.230 nan 0.000 0.437 196 A N 0.253 123.088 122.820 0.026 0.000 1.933 196 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 196 A C 2.132 179.690 177.584 -0.044 0.000 1.175 196 A CA 1.254 53.288 52.037 -0.005 0.000 0.628 196 A CB -0.369 18.626 19.000 -0.008 0.000 0.814 196 A HN 0.245 nan 8.150 nan 0.000 0.444 197 I N -0.215 120.297 120.570 -0.098 0.000 2.202 197 I HA -0.172 3.997 4.170 -0.002 0.000 0.242 197 I C 2.484 178.507 176.117 -0.155 0.000 1.091 197 I CA 0.943 62.155 61.300 -0.147 0.000 1.368 197 I CB -1.399 36.454 38.000 -0.244 0.000 1.058 197 I HN 0.288 nan 8.210 nan 0.000 0.410 198 L N 0.028 121.131 121.223 -0.200 0.000 2.079 198 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 198 L C 2.625 179.467 176.870 -0.047 0.000 1.081 198 L CA 1.053 55.817 54.840 -0.128 0.000 0.752 198 L CB -0.270 41.745 42.059 -0.073 0.000 0.896 198 L HN 0.050 nan 8.230 nan 0.000 0.433 199 V N -0.514 119.387 119.914 -0.022 0.000 2.407 199 V HA -0.233 3.885 4.120 -0.002 0.000 0.248 199 V C 2.474 178.561 176.094 -0.012 0.000 1.055 199 V CA 1.511 63.812 62.300 0.000 0.000 1.049 199 V CB -0.388 31.445 31.823 0.017 0.000 0.662 199 V HN 0.439 nan 8.190 nan 0.000 0.455 200 E N -0.135 120.048 120.200 -0.027 0.000 2.072 200 E HA -0.222 4.126 4.350 -0.002 0.000 0.191 200 E C 2.272 178.855 176.600 -0.028 0.000 0.985 200 E CA 1.234 57.618 56.400 -0.026 0.000 0.801 200 E CB -0.259 29.421 29.700 -0.034 0.000 0.750 200 E HN 0.691 nan 8.360 nan 0.000 0.452 201 Q N 0.176 119.951 119.800 -0.041 0.000 2.084 201 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 201 Q C 2.139 178.124 176.000 -0.024 0.000 0.978 201 Q CA 0.850 56.630 55.803 -0.038 0.000 0.844 201 Q CB -0.044 28.661 28.738 -0.055 0.000 0.898 201 Q HN 0.033 nan 8.270 nan 0.000 0.426 202 R N 0.540 121.029 120.500 -0.018 0.000 2.189 202 R HA 0.013 4.352 4.340 -0.002 0.000 0.218 202 R C 2.100 178.397 176.300 -0.005 0.000 1.074 202 R CA 0.607 56.702 56.100 -0.008 0.000 0.991 202 R CB -0.489 29.812 30.300 0.002 0.000 0.883 202 R HN 0.322 nan 8.270 nan 0.000 0.457 203 L N -0.063 121.157 121.223 -0.006 0.000 2.156 203 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 203 L C 2.133 178.999 176.870 -0.006 0.000 1.095 203 L CA 0.816 55.654 54.840 -0.004 0.000 0.770 203 L CB -0.116 41.941 42.059 -0.003 0.000 0.914 203 L HN -0.072 nan 8.230 nan 0.000 0.439 204 V N -1.164 118.744 119.914 -0.010 0.000 2.446 204 V HA -0.086 4.032 4.120 -0.002 0.000 0.244 204 V C 0.656 176.744 176.094 -0.010 0.000 1.039 204 V CA 0.953 63.247 62.300 -0.010 0.000 1.045 204 V CB -0.008 31.807 31.823 -0.013 0.000 0.681 204 V HN 0.270 nan 8.190 nan 0.000 0.459 205 E N 0.930 121.123 120.200 -0.011 0.000 2.914 205 E HA 0.293 4.641 4.350 -0.002 0.000 0.246 205 E C -2.741 173.853 176.600 -0.009 0.000 1.146 205 E CA -2.587 53.806 56.400 -0.010 0.000 0.803 205 E CB 1.044 30.737 29.700 -0.011 0.000 1.409 205 E HN 0.236 nan 8.360 nan 0.000 0.392 206 P HA 0.102 nan 4.420 nan 0.000 0.269 206 P C -0.407 176.887 177.300 -0.009 0.000 1.209 206 P CA -0.135 62.961 63.100 -0.007 0.000 0.776 206 P CB 1.316 33.012 31.700 -0.007 0.000 0.876 207 K N 0.782 121.177 120.400 -0.008 0.000 2.246 207 K HA 0.242 4.560 4.320 -0.002 0.000 0.239 207 K C -0.662 175.927 176.600 -0.018 0.000 1.089 207 K CA -0.657 55.623 56.287 -0.012 0.000 0.892 207 K CB 0.880 33.375 32.500 -0.008 0.000 1.334 207 K HN 0.249 nan 8.250 nan 0.000 0.507 208 D N 1.592 121.976 120.400 -0.028 0.000 2.517 208 D HA 0.144 4.783 4.640 -0.002 0.000 0.220 208 D C -1.505 174.768 176.300 -0.045 0.000 1.158 208 D CA -0.081 53.895 54.000 -0.040 0.000 0.992 208 D CB -0.335 40.434 40.800 -0.052 0.000 1.058 208 D HN 0.464 nan 8.370 nan 0.000 0.516 209 D N 0.025 120.407 120.400 -0.030 0.000 2.665 209 D HA 0.194 4.832 4.640 -0.002 0.000 0.287 209 D C 1.037 177.331 176.300 -0.010 0.000 1.266 209 D CA -0.759 53.227 54.000 -0.023 0.000 0.830 209 D CB 0.203 41.006 40.800 0.006 0.000 1.356 209 D HN 0.067 nan 8.370 nan 0.000 0.437 210 I N -0.048 120.524 120.570 0.003 0.000 2.179 210 I HA -0.176 3.992 4.170 -0.002 0.000 0.242 210 I C 2.128 178.274 176.117 0.049 0.000 1.088 210 I CA 0.953 62.268 61.300 0.025 0.000 1.357 210 I CB -0.336 37.701 38.000 0.062 0.000 1.051 210 I HN 0.402 nan 8.210 nan 0.000 0.409 211 I N 0.200 120.809 120.570 0.065 0.000 2.208 211 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 211 I C 2.650 178.790 176.117 0.040 0.000 1.097 211 I CA 1.348 62.688 61.300 0.066 0.000 1.363 211 I CB -0.253 37.794 38.000 0.078 0.000 1.051 211 I HN 0.167 nan 8.210 nan 0.000 0.413 212 S N 0.354 116.069 115.700 0.025 0.000 2.368 212 S HA -0.202 4.267 4.470 -0.002 0.000 0.225 212 S C 1.945 176.549 174.600 0.007 0.000 1.030 212 S CA 1.335 59.542 58.200 0.011 0.000 0.999 212 S CB -0.152 63.049 63.200 0.001 0.000 0.844 212 S HN 0.354 nan 8.310 nan 0.000 0.459 213 K N 0.832 121.235 120.400 0.004 0.000 2.057 213 K HA 0.008 4.326 4.320 -0.002 0.000 0.207 213 K C 1.987 178.590 176.600 0.005 0.000 1.049 213 K CA 0.983 57.269 56.287 -0.002 0.000 0.931 213 K CB -0.292 32.203 32.500 -0.009 0.000 0.714 213 K HN 0.275 nan 8.250 nan 0.000 0.440 214 L N 0.316 121.552 121.223 0.020 0.000 2.046 214 L HA -0.264 4.075 4.340 -0.002 0.000 0.208 214 L C 2.564 179.447 176.870 0.020 0.000 1.077 214 L CA 0.992 55.848 54.840 0.026 0.000 0.747 214 L CB -0.482 41.607 42.059 0.050 0.000 0.896 214 L HN 0.343 nan 8.230 nan 0.000 0.432 215 C N -0.703 118.609 119.300 0.020 0.000 2.436 215 C HA -0.167 4.291 4.460 -0.002 0.000 0.277 215 C C 2.948 177.943 174.990 0.008 0.000 1.241 215 C CA 1.526 60.553 59.018 0.015 0.000 1.721 215 C CB -0.917 26.831 27.740 0.012 0.000 2.043 215 C HN 0.532 nan 8.230 nan 0.000 0.472 216 T N 0.768 115.324 114.554 0.003 0.000 2.777 216 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 216 T C 1.550 176.248 174.700 -0.002 0.000 1.040 216 T CA 1.471 63.570 62.100 -0.001 0.000 1.141 216 T CB -0.308 68.557 68.868 -0.005 0.000 0.868 216 T HN 0.676 nan 8.240 nan 0.000 0.444 217 E N 0.395 120.592 120.200 -0.005 0.000 2.299 217 E HA 0.014 4.362 4.350 -0.002 0.000 0.193 217 E C 2.167 178.762 176.600 -0.008 0.000 0.998 217 E CA 0.548 56.942 56.400 -0.010 0.000 0.851 217 E CB 0.163 29.852 29.700 -0.018 0.000 0.795 217 E HN 0.357 nan 8.360 nan 0.000 0.492 218 Q N -0.476 119.323 119.800 -0.001 0.000 2.534 218 Q HA 0.102 4.440 4.340 -0.002 0.000 0.252 218 Q C 2.329 178.339 176.000 0.017 0.000 0.850 218 Q CA 0.394 56.200 55.803 0.005 0.000 0.974 218 Q CB 0.307 29.046 28.738 0.000 0.000 1.205 218 Q HN 0.117 nan 8.270 nan 0.000 0.593 219 V N 1.828 121.753 119.914 0.018 0.000 2.255 219 V HA -0.161 3.957 4.120 -0.002 0.000 0.243 219 V C 2.287 178.390 176.094 0.015 0.000 1.038 219 V CA 1.793 64.105 62.300 0.020 0.000 1.008 219 V CB -0.419 31.416 31.823 0.020 0.000 0.645 219 V HN 0.210 nan 8.190 nan 0.000 0.449 220 K N 0.147 120.553 120.400 0.011 0.000 2.020 220 K HA -0.165 4.154 4.320 -0.002 0.000 0.212 220 K C 0.026 176.631 176.600 0.010 0.000 1.050 220 K CA 2.164 58.455 56.287 0.008 0.000 0.929 220 K CB -1.284 31.218 32.500 0.004 0.000 0.714 220 K HN 0.432 nan 8.250 nan 0.000 0.443 221 P HA -0.059 nan 4.420 nan 0.000 0.223 221 P C 0.328 177.639 177.300 0.018 0.000 1.144 221 P CA 1.589 64.696 63.100 0.013 0.000 0.783 221 P CB 0.130 31.837 31.700 0.012 0.000 0.771 222 G N -1.296 107.517 108.800 0.021 0.000 2.141 222 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.242 222 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.242 222 G C 1.022 175.944 174.900 0.036 0.000 0.982 222 G CA 0.219 45.334 45.100 0.025 0.000 0.662 222 G HN 0.223 nan 8.290 nan 0.000 0.527 223 N N 0.126 118.852 118.700 0.043 0.000 2.270 223 N HA 0.106 4.845 4.740 -0.002 0.000 0.181 223 N C 1.330 176.886 175.510 0.078 0.000 1.016 223 N CA 1.711 54.803 53.050 0.070 0.000 0.870 223 N CB 0.040 38.566 38.487 0.066 0.000 0.979 223 N HN 0.967 nan 8.380 nan 0.000 0.431 224 I N -2.670 117.933 120.570 0.056 0.000 3.102 224 I HA 0.433 4.602 4.170 -0.002 0.000 0.310 224 I C -1.460 174.682 176.117 0.042 0.000 1.246 224 I CA -1.222 60.112 61.300 0.056 0.000 0.979 224 I CB 2.280 40.316 38.000 0.060 0.000 1.267 224 I HN -0.249 nan 8.210 nan 0.000 0.451 225 D N 1.673 122.097 120.400 0.039 0.000 2.440 225 D HA 0.372 5.010 4.640 -0.002 0.000 0.258 225 D C 0.451 176.769 176.300 0.030 0.000 1.092 225 D CA -0.768 53.250 54.000 0.029 0.000 1.016 225 D CB 1.154 41.968 40.800 0.024 0.000 1.141 225 D HN 0.607 nan 8.370 nan 0.000 0.552 226 K N -0.148 120.265 120.400 0.023 0.000 2.059 226 K HA -0.195 4.123 4.320 -0.002 0.000 0.212 226 K C 2.047 178.662 176.600 0.026 0.000 1.050 226 K CA 2.104 58.404 56.287 0.022 0.000 0.927 226 K CB -0.514 31.994 32.500 0.012 0.000 0.714 226 K HN 0.575 nan 8.250 nan 0.000 0.447 227 S N 1.592 117.305 115.700 0.021 0.000 2.383 227 S HA -0.188 4.280 4.470 -0.002 0.000 0.229 227 S C 1.529 176.149 174.600 0.033 0.000 1.030 227 S CA 1.533 59.744 58.200 0.019 0.000 1.002 227 S CB -0.348 62.857 63.200 0.010 0.000 0.829 227 S HN 0.197 nan 8.310 nan 0.000 0.467 228 D N 2.493 122.918 120.400 0.042 0.000 2.097 228 D HA 0.026 4.664 4.640 -0.002 0.000 0.195 228 D C 2.364 178.710 176.300 0.076 0.000 0.989 228 D CA 1.472 55.508 54.000 0.060 0.000 0.827 228 D CB -0.749 40.089 40.800 0.064 0.000 0.966 228 D HN 0.510 nan 8.370 nan 0.000 0.456 229 A N 0.880 123.741 122.820 0.068 0.000 1.908 229 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 229 A C 2.591 180.233 177.584 0.097 0.000 1.181 229 A CA 1.508 53.593 52.037 0.079 0.000 0.627 229 A CB -0.874 18.162 19.000 0.060 0.000 0.818 229 A HN 0.150 nan 8.150 nan 0.000 0.445 230 V N 0.062 120.024 119.914 0.081 0.000 2.287 230 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 230 V C 2.748 178.921 176.094 0.132 0.000 1.053 230 V CA 2.125 64.481 62.300 0.093 0.000 1.027 230 V CB -0.759 31.091 31.823 0.045 0.000 0.646 230 V HN 0.569 nan 8.190 nan 0.000 0.447 231 Q N -0.661 119.201 119.800 0.103 0.000 2.124 231 Q HA -0.091 4.247 4.340 -0.002 0.000 0.202 231 Q C 2.205 178.305 176.000 0.167 0.000 0.977 231 Q CA 1.632 57.514 55.803 0.131 0.000 0.850 231 Q CB -0.333 28.450 28.738 0.076 0.000 0.901 231 Q HN 0.613 nan 8.270 nan 0.000 0.429 232 I N 0.543 121.204 120.570 0.152 0.000 2.252 232 I HA -0.229 3.939 4.170 -0.002 0.000 0.245 232 I C 2.354 178.585 176.117 0.190 0.000 1.102 232 I CA 1.001 62.406 61.300 0.175 0.000 1.385 232 I CB -0.377 37.747 38.000 0.206 0.000 1.064 232 I HN 0.052 nan 8.210 nan 0.000 0.414 233 A N 0.489 123.427 122.820 0.197 0.000 1.902 233 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 233 A C 2.236 179.953 177.584 0.221 0.000 1.181 233 A CA 1.470 53.631 52.037 0.206 0.000 0.623 233 A CB -0.977 18.147 19.000 0.205 0.000 0.818 233 A HN 0.431 nan 8.150 nan 0.000 0.443 234 F N 0.225 120.225 119.950 0.083 0.000 2.134 234 F HA -0.123 4.402 4.527 -0.002 0.000 0.299 234 F C 1.861 177.676 175.800 0.025 0.000 1.097 234 F CA 1.543 59.580 58.000 0.063 0.000 1.264 234 F CB -0.294 38.737 39.000 0.052 0.000 1.001 234 F HN 0.227 nan 8.300 nan 0.000 0.479 235 L N 0.311 121.568 121.223 0.056 0.000 2.046 235 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 235 L C 2.031 178.832 176.870 -0.116 0.000 1.077 235 L CA 1.840 56.624 54.840 -0.093 0.000 0.747 235 L CB -0.964 41.020 42.059 -0.125 0.000 0.896 235 L HN 0.216 nan 8.230 nan 0.000 0.432 236 L N -1.028 120.190 121.223 -0.009 0.000 2.131 236 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 236 L C 2.523 179.367 176.870 -0.043 0.000 1.092 236 L CA 1.052 55.908 54.840 0.026 0.000 0.759 236 L CB -0.576 41.586 42.059 0.172 0.000 0.903 236 L HN 0.434 nan 8.230 nan 0.000 0.435 237 L N 0.201 121.352 121.223 -0.120 0.000 2.034 237 L HA -0.118 4.220 4.340 -0.002 0.000 0.203 237 L C 2.543 179.232 176.870 -0.302 0.000 1.074 237 L CA 1.857 56.560 54.840 -0.229 0.000 0.748 237 L CB -0.085 41.823 42.059 -0.252 0.000 0.905 237 L HN 0.245 nan 8.230 nan 0.000 0.439 238 V N -2.739 116.915 119.914 -0.433 0.000 2.951 238 V HA 0.061 4.179 4.120 -0.002 0.000 0.255 238 V C 2.586 178.539 176.094 -0.235 0.000 1.088 238 V CA 1.040 63.106 62.300 -0.390 0.000 1.109 238 V CB -1.042 30.424 31.823 -0.595 0.000 0.724 238 V HN 0.379 nan 8.190 nan 0.000 0.471 239 A N 1.494 124.197 122.820 -0.196 0.000 1.873 239 A HA 0.043 4.362 4.320 -0.002 0.000 0.218 239 A C 2.207 179.737 177.584 -0.090 0.000 1.193 239 A CA 2.268 54.229 52.037 -0.126 0.000 0.629 239 A CB -1.195 17.740 19.000 -0.108 0.000 0.826 239 A HN 0.930 nan 8.150 nan 0.000 0.447 240 G N -2.223 106.529 108.800 -0.080 0.000 3.528 240 G HA2 0.154 4.113 3.960 -0.002 0.000 0.266 240 G HA3 0.154 4.113 3.960 -0.002 0.000 0.266 240 G C 0.868 175.738 174.900 -0.049 0.000 1.004 240 G CA 0.754 45.826 45.100 -0.048 0.000 0.853 240 G HN 0.466 nan 8.290 nan 0.000 0.501 241 N N 1.659 120.308 118.700 -0.085 0.000 2.039 241 N HA -0.086 4.652 4.740 -0.002 0.000 0.193 241 N C 2.521 177.990 175.510 -0.068 0.000 1.044 241 N CA 1.875 54.872 53.050 -0.089 0.000 0.847 241 N CB -0.081 38.320 38.487 -0.144 0.000 1.030 241 N HN 0.199 nan 8.380 nan 0.000 0.422 242 A N -0.738 122.040 122.820 -0.071 0.000 1.948 242 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 242 A C 2.265 179.827 177.584 -0.037 0.000 1.177 242 A CA 2.264 54.269 52.037 -0.052 0.000 0.636 242 A CB -1.264 17.705 19.000 -0.052 0.000 0.815 242 A HN 0.450 nan 8.150 nan 0.000 0.449 243 T N -0.260 114.271 114.554 -0.037 0.000 2.737 243 T HA -0.132 4.216 4.350 -0.002 0.000 0.265 243 T C 1.981 176.677 174.700 -0.007 0.000 1.038 243 T CA 1.545 63.627 62.100 -0.029 0.000 1.144 243 T CB -0.249 68.591 68.868 -0.048 0.000 0.866 243 T HN 0.271 nan 8.240 nan 0.000 0.434 244 M N 1.070 120.670 119.600 -0.001 0.000 2.080 244 M HA -0.085 4.394 4.480 -0.002 0.000 0.260 244 M C 2.497 178.804 176.300 0.011 0.000 1.068 244 M CA 1.265 56.578 55.300 0.022 0.000 1.109 244 M CB -1.388 31.218 32.600 0.009 0.000 1.342 244 M HN 0.135 nan 8.290 nan 0.000 0.405 245 V N 1.010 120.911 119.914 -0.020 0.000 2.282 245 V HA -0.309 3.809 4.120 -0.002 0.000 0.249 245 V C 2.205 178.304 176.094 0.008 0.000 1.057 245 V CA 1.897 64.180 62.300 -0.028 0.000 1.032 245 V CB -1.009 30.789 31.823 -0.041 0.000 0.645 245 V HN 0.442 nan 8.190 nan 0.000 0.447 246 N N -0.448 118.259 118.700 0.011 0.000 2.120 246 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 246 N C 1.755 177.299 175.510 0.057 0.000 1.024 246 N CA 1.366 54.429 53.050 0.023 0.000 0.852 246 N CB -0.330 38.162 38.487 0.009 0.000 1.003 246 N HN 0.294 nan 8.380 nan 0.000 0.424 247 M N 0.574 120.222 119.600 0.080 0.000 2.117 247 M HA -0.028 4.451 4.480 -0.002 0.000 0.262 247 M C 2.154 178.612 176.300 0.264 0.000 1.065 247 M CA 0.869 56.258 55.300 0.149 0.000 1.114 247 M CB -0.915 31.774 32.600 0.149 0.000 1.361 247 M HN 0.101 nan 8.290 nan 0.000 0.408 248 I N 0.026 120.738 120.570 0.236 0.000 2.142 248 I HA -0.264 3.905 4.170 -0.002 0.000 0.240 248 I C 2.594 178.919 176.117 0.347 0.000 1.078 248 I CA 1.291 62.779 61.300 0.312 0.000 1.343 248 I CB -0.619 37.427 38.000 0.078 0.000 1.046 248 I HN 0.213 nan 8.210 nan 0.000 0.405 249 A N 0.865 123.799 122.820 0.190 0.000 1.902 249 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 249 A C 2.303 179.982 177.584 0.159 0.000 1.181 249 A CA 1.450 53.575 52.037 0.146 0.000 0.623 249 A CB -0.906 18.126 19.000 0.053 0.000 0.818 249 A HN 0.385 nan 8.150 nan 0.000 0.443 250 L N -0.724 120.574 121.223 0.126 0.000 2.083 250 L HA -0.128 4.210 4.340 -0.002 0.000 0.209 250 L C 2.802 179.791 176.870 0.198 0.000 1.083 250 L CA 0.972 55.846 54.840 0.056 0.000 0.752 250 L CB -0.691 41.282 42.059 -0.144 0.000 0.899 250 L HN 0.511 nan 8.230 nan 0.000 0.433 251 G N -0.498 108.511 108.800 0.349 0.000 2.421 251 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 251 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 251 G C 1.577 176.739 174.900 0.437 0.000 1.171 251 G CA 0.902 46.230 45.100 0.381 0.000 0.775 251 G HN 0.189 nan 8.290 nan 0.000 0.543 252 V N 1.643 121.898 119.914 0.568 0.000 2.295 252 V HA -0.145 3.973 4.120 -0.002 0.000 0.246 252 V C 3.339 179.580 176.094 0.244 0.000 1.049 252 V CA 2.066 64.641 62.300 0.459 0.000 1.024 252 V CB -0.969 31.063 31.823 0.349 0.000 0.648 252 V HN 0.479 nan 8.190 nan 0.000 0.447 253 A N -0.161 122.762 122.820 0.172 0.000 1.902 253 A HA -0.238 4.080 4.320 -0.002 0.000 0.217 253 A C 2.403 180.024 177.584 0.063 0.000 1.181 253 A CA 2.570 54.663 52.037 0.094 0.000 0.623 253 A CB -1.064 17.979 19.000 0.072 0.000 0.818 253 A HN 0.505 nan 8.150 nan 0.000 0.443 254 T N 0.448 115.049 114.554 0.078 0.000 2.788 254 T HA -0.095 4.253 4.350 -0.002 0.000 0.268 254 T C 1.786 176.422 174.700 -0.107 0.000 1.044 254 T CA 1.469 63.531 62.100 -0.063 0.000 1.139 254 T CB -0.370 68.359 68.868 -0.230 0.000 0.867 254 T HN 0.362 nan 8.240 nan 0.000 0.454 255 L N 0.610 121.821 121.223 -0.020 0.000 2.056 255 L HA -0.060 4.278 4.340 -0.002 0.000 0.207 255 L C 3.006 179.834 176.870 -0.070 0.000 1.078 255 L CA 1.132 55.928 54.840 -0.074 0.000 0.749 255 L CB -0.595 41.360 42.059 -0.174 0.000 0.901 255 L HN 0.243 nan 8.230 nan 0.000 0.433 256 A N -0.703 122.098 122.820 -0.030 0.000 1.933 256 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 256 A C 2.185 179.710 177.584 -0.098 0.000 1.175 256 A CA 1.200 53.218 52.037 -0.031 0.000 0.628 256 A CB -0.324 18.682 19.000 0.011 0.000 0.814 256 A HN 0.455 nan 8.150 nan 0.000 0.444 257 Q N -0.476 119.206 119.800 -0.197 0.000 2.291 257 Q HA -0.082 4.256 4.340 -0.002 0.000 0.205 257 Q C -0.224 175.415 176.000 -0.601 0.000 0.970 257 Q CA 0.812 56.377 55.803 -0.397 0.000 0.876 257 Q CB -0.038 28.377 28.738 -0.537 0.000 0.935 257 Q HN 0.794 nan 8.270 nan 0.000 0.455 258 H N -0.707 118.335 119.070 -0.047 0.000 2.448 258 H HA 0.213 4.768 4.556 -0.002 0.000 0.237 258 H C -1.860 173.446 175.328 -0.037 0.000 1.391 258 H CA -2.131 53.897 56.048 -0.033 0.000 1.477 258 H CB 1.144 30.889 29.762 -0.030 0.000 1.520 258 H HN -0.048 nan 8.280 nan 0.000 0.502 259 P HA -0.206 nan 4.420 nan 0.000 0.218 259 P C 1.244 178.548 177.300 0.007 0.000 1.154 259 P CA 1.350 64.452 63.100 0.003 0.000 0.872 259 P CB 0.587 32.289 31.700 0.004 0.000 0.790 260 D N -0.983 119.439 120.400 0.037 0.000 2.104 260 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 260 D C 2.105 178.417 176.300 0.019 0.000 0.994 260 D CA 1.203 55.220 54.000 0.027 0.000 0.830 260 D CB -0.542 40.281 40.800 0.038 0.000 0.959 260 D HN 0.348 nan 8.370 nan 0.000 0.452 261 Q N -0.479 119.347 119.800 0.044 0.000 2.123 261 Q HA -0.054 4.285 4.340 -0.002 0.000 0.199 261 Q C 2.163 178.133 176.000 -0.051 0.000 0.966 261 Q CA 0.320 56.147 55.803 0.040 0.000 0.845 261 Q CB -0.041 28.779 28.738 0.136 0.000 0.907 261 Q HN 0.190 nan 8.270 nan 0.000 0.439 262 L N 1.026 122.188 121.223 -0.102 0.000 2.046 262 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 262 L C 2.172 178.923 176.870 -0.198 0.000 1.077 262 L CA 2.090 56.778 54.840 -0.253 0.000 0.747 262 L CB -0.870 41.034 42.059 -0.258 0.000 0.896 262 L HN 0.108 nan 8.230 nan 0.000 0.432 263 A N -1.045 121.715 122.820 -0.100 0.000 1.902 263 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 263 A C 2.199 179.754 177.584 -0.049 0.000 1.181 263 A CA 1.901 53.901 52.037 -0.061 0.000 0.623 263 A CB -0.591 18.393 19.000 -0.027 0.000 0.818 263 A HN 0.677 nan 8.150 nan 0.000 0.443 264 Q N -1.284 118.492 119.800 -0.039 0.000 2.079 264 Q HA -0.127 4.212 4.340 -0.002 0.000 0.200 264 Q C 2.076 178.061 176.000 -0.025 0.000 0.974 264 Q CA 1.395 57.188 55.803 -0.017 0.000 0.840 264 Q CB -0.283 28.459 28.738 0.006 0.000 0.898 264 Q HN 0.577 nan 8.270 nan 0.000 0.430 265 L N 1.082 122.261 121.223 -0.073 0.000 2.093 265 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 265 L C 1.885 178.723 176.870 -0.053 0.000 1.085 265 L CA 1.760 56.552 54.840 -0.081 0.000 0.755 265 L CB -0.162 41.768 42.059 -0.215 0.000 0.904 265 L HN -0.016 nan 8.230 nan 0.000 0.435 266 K N -0.686 119.664 120.400 -0.084 0.000 2.026 266 K HA -0.091 4.227 4.320 -0.002 0.000 0.208 266 K C 2.006 178.612 176.600 0.009 0.000 1.048 266 K CA 1.368 57.644 56.287 -0.019 0.000 0.929 266 K CB -0.340 32.143 32.500 -0.028 0.000 0.713 266 K HN 0.449 nan 8.250 nan 0.000 0.439 267 A N 1.029 123.849 122.820 -0.001 0.000 2.067 267 A HA -0.095 4.223 4.320 -0.002 0.000 0.219 267 A C 0.784 178.379 177.584 0.018 0.000 1.158 267 A CA 1.056 53.099 52.037 0.010 0.000 0.661 267 A CB -0.057 18.947 19.000 0.006 0.000 0.801 267 A HN 0.257 nan 8.150 nan 0.000 0.452 268 N N -1.474 117.238 118.700 0.020 0.000 2.710 268 N HA 0.280 5.018 4.740 -0.002 0.000 0.244 268 N C -2.787 172.751 175.510 0.046 0.000 1.321 268 N CA -1.675 51.394 53.050 0.033 0.000 0.758 268 N CB 1.138 39.645 38.487 0.034 0.000 1.284 268 N HN -0.177 nan 8.380 nan 0.000 0.530 269 P HA -0.020 nan 4.420 nan 0.000 0.226 269 P C 0.762 178.117 177.300 0.090 0.000 1.146 269 P CA 0.869 64.016 63.100 0.079 0.000 0.773 269 P CB 0.374 32.118 31.700 0.073 0.000 0.772 270 S N -0.927 114.817 115.700 0.074 0.000 2.555 270 S HA 0.033 4.501 4.470 -0.002 0.000 0.230 270 S C 1.387 176.043 174.600 0.094 0.000 0.978 270 S CA 0.624 58.869 58.200 0.076 0.000 0.934 270 S CB -0.770 62.465 63.200 0.058 0.000 0.766 270 S HN 0.215 nan 8.310 nan 0.000 0.533 271 L N 0.602 121.887 121.223 0.104 0.000 2.591 271 L HA 0.194 4.532 4.340 -0.002 0.000 0.228 271 L C 2.341 179.327 176.870 0.193 0.000 1.133 271 L CA 0.111 55.029 54.840 0.129 0.000 0.880 271 L CB -0.479 41.647 42.059 0.112 0.000 1.033 271 L HN 0.266 nan 8.230 nan 0.000 0.450 272 A N 1.409 124.350 122.820 0.201 0.000 1.883 272 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 272 A C -0.127 177.644 177.584 0.312 0.000 1.186 272 A CA 1.638 53.855 52.037 0.299 0.000 0.624 272 A CB -1.573 17.597 19.000 0.283 0.000 0.822 272 A HN 0.270 nan 8.150 nan 0.000 0.444 273 P HA -0.167 nan 4.420 nan 0.000 0.215 273 P C 1.419 178.794 177.300 0.126 0.000 1.153 273 P CA 1.552 64.741 63.100 0.149 0.000 0.853 273 P CB -0.132 31.623 31.700 0.092 0.000 0.788 274 Q N -1.861 118.029 119.800 0.150 0.000 2.084 274 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 274 Q C 2.017 178.133 176.000 0.194 0.000 0.978 274 Q CA 1.174 57.075 55.803 0.164 0.000 0.844 274 Q CB -0.735 28.121 28.738 0.196 0.000 0.898 274 Q HN 0.219 nan 8.270 nan 0.000 0.426 275 F N 0.438 120.456 119.950 0.113 0.000 2.134 275 F HA -0.187 4.338 4.527 -0.002 0.000 0.299 275 F C 1.856 177.733 175.800 0.127 0.000 1.097 275 F CA 0.990 59.062 58.000 0.120 0.000 1.264 275 F CB -0.174 38.879 39.000 0.089 0.000 1.001 275 F HN -0.192 nan 8.300 nan 0.000 0.479 276 V N 0.226 120.166 119.914 0.043 0.000 2.427 276 V HA -0.240 3.878 4.120 -0.002 0.000 0.248 276 V C 2.358 178.433 176.094 -0.030 0.000 1.051 276 V CA 2.061 64.359 62.300 -0.004 0.000 1.048 276 V CB -0.622 31.325 31.823 0.207 0.000 0.666 276 V HN 0.257 nan 8.190 nan 0.000 0.456 277 E N 0.502 120.683 120.200 -0.032 0.000 2.058 277 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 277 E C 2.135 178.752 176.600 0.028 0.000 0.997 277 E CA 1.691 58.012 56.400 -0.132 0.000 0.801 277 E CB -0.248 29.221 29.700 -0.385 0.000 0.746 277 E HN 0.613 nan 8.360 nan 0.000 0.450 278 E N -0.456 119.806 120.200 0.104 0.000 2.150 278 E HA -0.108 4.240 4.350 -0.002 0.000 0.193 278 E C 1.906 178.408 176.600 -0.164 0.000 0.985 278 E CA 0.650 57.019 56.400 -0.052 0.000 0.814 278 E CB -0.350 29.013 29.700 -0.561 0.000 0.752 278 E HN 0.286 nan 8.360 nan 0.000 0.466 279 L N -0.262 120.877 121.223 -0.140 0.000 2.056 279 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 279 L C 1.960 178.910 176.870 0.133 0.000 1.078 279 L CA 1.578 56.449 54.840 0.051 0.000 0.749 279 L CB -0.490 41.400 42.059 -0.281 0.000 0.901 279 L HN 0.261 nan 8.230 nan 0.000 0.433 280 C N -0.608 118.745 119.300 0.087 0.000 2.456 280 C HA 0.005 4.463 4.460 -0.002 0.000 0.279 280 C C 2.803 177.834 174.990 0.068 0.000 1.427 280 C CA 0.640 59.714 59.018 0.093 0.000 1.778 280 C CB -1.205 26.650 27.740 0.191 0.000 1.842 280 C HN 0.555 nan 8.230 nan 0.000 0.531 281 R N -0.692 119.856 120.500 0.079 0.000 2.074 281 R HA -0.035 4.304 4.340 -0.002 0.000 0.218 281 R C 2.254 178.551 176.300 -0.007 0.000 1.137 281 R CA 0.890 56.997 56.100 0.011 0.000 0.998 281 R CB -0.597 29.690 30.300 -0.022 0.000 0.895 281 R HN 0.485 nan 8.270 nan 0.000 0.442 282 Y N 0.899 121.128 120.300 -0.117 0.000 2.145 282 Y HA -0.133 4.416 4.550 -0.003 0.000 0.286 282 Y C 0.437 176.246 175.900 -0.151 0.000 1.145 282 Y CA 1.488 59.501 58.100 -0.146 0.000 1.148 282 Y CB 0.151 38.563 38.460 -0.080 0.000 0.981 282 Y HN 0.118 nan 8.280 nan 0.000 0.507 283 H N 0.504 119.681 119.070 0.179 0.000 2.700 283 H HA 0.268 4.822 4.556 -0.002 0.000 0.269 283 H C -0.486 174.852 175.328 0.016 0.000 1.222 283 H CA -0.327 55.765 56.048 0.074 0.000 1.254 283 H CB 0.323 30.179 29.762 0.157 0.000 1.413 283 H HN 0.013 nan 8.280 nan 0.000 0.507 284 T N 2.884 117.485 114.554 0.079 0.000 3.414 284 T HA 0.164 4.513 4.350 -0.002 0.000 0.304 284 T C 1.517 176.225 174.700 0.013 0.000 1.241 284 T CA -0.191 61.916 62.100 0.011 0.000 1.076 284 T CB 0.103 68.966 68.868 -0.010 0.000 1.134 284 T HN 0.601 nan 8.240 nan 0.000 0.759 285 A N 2.496 125.316 122.820 0.001 0.000 2.225 285 A HA 0.048 4.367 4.320 -0.002 0.000 0.215 285 A C 1.352 178.916 177.584 -0.032 0.000 1.164 285 A CA 0.555 52.587 52.037 -0.007 0.000 0.710 285 A CB -0.045 18.948 19.000 -0.011 0.000 0.780 285 A HN 0.551 nan 8.150 nan 0.000 0.473 286 T N -0.121 114.398 114.554 -0.058 0.000 3.141 286 T HA 0.520 4.869 4.350 -0.002 0.000 0.377 286 T C 0.406 175.086 174.700 -0.033 0.000 1.258 286 T CA 0.219 62.287 62.100 -0.053 0.000 1.263 286 T CB 1.132 69.947 68.868 -0.087 0.000 1.066 286 T HN 0.327 nan 8.240 nan 0.000 0.546 287 A N 2.060 124.880 122.820 -0.000 0.000 2.390 287 A HA 0.445 4.764 4.320 -0.002 0.000 0.232 287 A C 1.138 178.749 177.584 0.046 0.000 1.233 287 A CA 0.007 52.055 52.037 0.019 0.000 0.907 287 A CB 0.014 19.045 19.000 0.053 0.000 0.967 287 A HN 0.683 nan 8.150 nan 0.000 0.512 288 L N -1.066 120.183 121.223 0.043 0.000 2.965 288 L HA 0.321 4.659 4.340 -0.002 0.000 0.254 288 L C 1.743 178.640 176.870 0.044 0.000 1.220 288 L CA 0.446 55.327 54.840 0.067 0.000 1.023 288 L CB 0.545 42.640 42.059 0.060 0.000 1.355 288 L HN 0.309 nan 8.230 nan 0.000 0.545 289 A N -0.025 122.810 122.820 0.025 0.000 2.169 289 A HA 0.291 4.610 4.320 -0.002 0.000 0.210 289 A C 1.162 178.757 177.584 0.018 0.000 1.168 289 A CA 0.140 52.192 52.037 0.026 0.000 0.813 289 A CB 0.019 19.030 19.000 0.017 0.000 0.861 289 A HN 0.320 nan 8.150 nan 0.000 0.481 290 I N 1.794 122.366 120.570 0.002 0.000 2.227 290 I HA 0.131 4.299 4.170 -0.002 0.000 0.297 290 I C -0.532 175.557 176.117 -0.045 0.000 1.173 290 I CA 0.171 61.462 61.300 -0.016 0.000 1.356 290 I CB -0.186 37.807 38.000 -0.012 0.000 1.485 290 I HN 0.148 nan 8.210 nan 0.000 0.604 291 K N 5.875 126.244 120.400 -0.051 0.000 2.318 291 K HA 0.757 5.076 4.320 -0.002 0.000 0.249 291 K C -0.456 176.057 176.600 -0.144 0.000 0.942 291 K CA -1.070 55.119 56.287 -0.163 0.000 0.808 291 K CB 2.645 34.977 32.500 -0.280 0.000 1.189 291 K HN 0.279 nan 8.250 nan 0.000 0.428 292 R N 0.406 120.765 120.500 -0.235 0.000 2.766 292 R HA 0.485 4.823 4.340 -0.002 0.000 0.270 292 R C -1.011 175.223 176.300 -0.111 0.000 1.035 292 R CA -0.854 55.203 56.100 -0.072 0.000 0.911 292 R CB 1.975 32.261 30.300 -0.024 0.000 1.243 292 R HN 0.638 nan 8.270 nan 0.000 0.460 293 T N 0.426 115.012 114.554 0.054 0.000 2.876 293 T HA 0.549 4.898 4.350 -0.002 0.000 0.289 293 T C -0.663 174.076 174.700 0.065 0.000 1.014 293 T CA -0.639 61.503 62.100 0.070 0.000 0.986 293 T CB 1.995 70.963 68.868 0.167 0.000 1.021 293 T HN 0.630 nan 8.240 nan 0.000 0.458 294 A N 2.350 125.206 122.820 0.059 0.000 2.404 294 A HA 0.361 4.679 4.320 -0.002 0.000 0.273 294 A C 1.156 178.770 177.584 0.050 0.000 1.144 294 A CA -0.284 51.782 52.037 0.049 0.000 0.806 294 A CB 0.166 19.195 19.000 0.048 0.000 1.080 294 A HN 0.917 nan 8.150 nan 0.000 0.509 295 K N 0.706 121.130 120.400 0.041 0.000 2.217 295 K HA -0.037 4.281 4.320 -0.002 0.000 0.202 295 K C 0.559 177.180 176.600 0.034 0.000 1.051 295 K CA 1.652 57.962 56.287 0.038 0.000 0.952 295 K CB 0.126 32.645 32.500 0.031 0.000 0.736 295 K HN 0.954 nan 8.250 nan 0.000 0.453 296 E N -0.867 119.352 120.200 0.032 0.000 2.437 296 E HA 0.169 4.517 4.350 -0.002 0.000 0.280 296 E C -1.610 175.006 176.600 0.026 0.000 1.044 296 E CA -1.036 55.381 56.400 0.028 0.000 0.826 296 E CB 0.574 30.289 29.700 0.024 0.000 1.358 296 E HN -0.241 nan 8.360 nan 0.000 0.459 297 D N 0.540 120.953 120.400 0.021 0.000 2.533 297 D HA 0.227 4.866 4.640 -0.002 0.000 0.236 297 D C -0.893 175.412 176.300 0.008 0.000 1.137 297 D CA 0.450 54.455 54.000 0.009 0.000 0.867 297 D CB 1.293 42.095 40.800 0.003 0.000 1.170 297 D HN 0.317 nan 8.370 nan 0.000 0.474 298 V N 3.762 123.670 119.914 -0.011 0.000 2.808 298 V HA 0.414 4.532 4.120 -0.002 0.000 0.308 298 V C -1.054 174.994 176.094 -0.076 0.000 1.099 298 V CA -0.783 61.524 62.300 0.011 0.000 0.920 298 V CB 1.760 33.641 31.823 0.096 0.000 1.014 298 V HN 0.458 nan 8.190 nan 0.000 0.425 299 M N 7.214 126.755 119.600 -0.098 0.000 2.209 299 M HA 0.596 5.075 4.480 -0.002 0.000 0.355 299 M C -0.909 175.202 176.300 -0.314 0.000 1.171 299 M CA -0.071 55.111 55.300 -0.196 0.000 1.069 299 M CB 1.487 33.991 32.600 -0.159 0.000 1.622 299 M HN 0.460 nan 8.290 nan 0.000 0.459 300 I N 3.078 123.436 120.570 -0.353 0.000 2.476 300 I HA 0.519 4.687 4.170 -0.002 0.000 0.281 300 I C 0.646 176.575 176.117 -0.313 0.000 1.040 300 I CA -0.324 60.729 61.300 -0.413 0.000 1.094 300 I CB 1.337 39.144 38.000 -0.321 0.000 1.219 300 I HN 0.986 nan 8.210 nan 0.000 0.450 301 G N 5.764 114.394 108.800 -0.283 0.000 2.550 301 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.277 301 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.277 301 G C 0.354 175.155 174.900 -0.165 0.000 1.190 301 G CA 0.557 45.544 45.100 -0.188 0.000 0.971 301 G HN 0.821 nan 8.290 nan 0.000 0.559 302 D N 0.968 121.293 120.400 -0.125 0.000 2.325 302 D HA 0.240 4.878 4.640 -0.002 0.000 0.225 302 D C 0.578 176.804 176.300 -0.123 0.000 1.096 302 D CA 0.493 54.433 54.000 -0.101 0.000 0.844 302 D CB 0.194 40.961 40.800 -0.056 0.000 0.925 302 D HN 0.361 nan 8.370 nan 0.000 0.513 303 K N 0.441 120.714 120.400 -0.212 0.000 2.208 303 K HA 0.460 4.778 4.320 -0.002 0.000 0.247 303 K C -0.801 175.566 176.600 -0.389 0.000 0.953 303 K CA -1.139 54.949 56.287 -0.332 0.000 0.837 303 K CB 2.493 34.637 32.500 -0.595 0.000 1.131 303 K HN 0.076 nan 8.250 nan 0.000 0.431 304 L N 1.937 122.943 121.223 -0.361 0.000 2.298 304 L HA 0.321 4.660 4.340 -0.002 0.000 0.284 304 L C -1.152 175.496 176.870 -0.370 0.000 1.013 304 L CA -0.584 54.091 54.840 -0.275 0.000 0.824 304 L CB 1.447 43.435 42.059 -0.117 0.000 1.221 304 L HN 0.263 nan 8.230 nan 0.000 0.418 305 V N 6.338 126.011 119.914 -0.402 0.000 2.334 305 V HA 0.447 4.566 4.120 -0.002 0.000 0.267 305 V C 0.620 176.677 176.094 -0.062 0.000 1.040 305 V CA -0.528 61.564 62.300 -0.347 0.000 0.866 305 V CB 0.596 32.176 31.823 -0.405 0.000 1.019 305 V HN 0.729 nan 8.190 nan 0.000 0.468 306 R N 3.018 123.554 120.500 0.059 0.000 2.615 306 R HA 0.596 4.934 4.340 -0.002 0.000 0.270 306 R C 0.623 176.965 176.300 0.069 0.000 1.081 306 R CA -0.195 55.943 56.100 0.063 0.000 1.154 306 R CB 0.551 30.902 30.300 0.086 0.000 1.063 306 R HN 0.819 nan 8.270 nan 0.000 0.519 307 A N 2.393 125.243 122.820 0.050 0.000 2.587 307 A HA -0.061 4.257 4.320 -0.002 0.000 0.235 307 A C 0.257 177.877 177.584 0.060 0.000 1.044 307 A CA 0.174 52.241 52.037 0.049 0.000 0.754 307 A CB -0.095 18.929 19.000 0.039 0.000 0.968 307 A HN 0.983 nan 8.150 nan 0.000 0.509 308 N N -0.294 118.443 118.700 0.062 0.000 2.878 308 N HA -0.131 4.607 4.740 -0.002 0.000 0.247 308 N C -0.314 175.241 175.510 0.075 0.000 1.021 308 N CA 1.605 54.694 53.050 0.066 0.000 0.873 308 N CB -1.162 37.358 38.487 0.055 0.000 1.128 308 N HN 0.909 nan 8.380 nan 0.000 0.571 309 E N 0.299 120.557 120.200 0.096 0.000 2.242 309 E HA 0.540 4.889 4.350 -0.002 0.000 0.275 309 E C 0.823 177.488 176.600 0.109 0.000 1.002 309 E CA -0.443 56.033 56.400 0.127 0.000 0.841 309 E CB 1.165 31.012 29.700 0.243 0.000 1.109 309 E HN 0.257 nan 8.360 nan 0.000 0.394 310 G N 1.827 110.664 108.800 0.062 0.000 2.448 310 G HA2 0.562 4.520 3.960 -0.002 0.000 0.285 310 G HA3 0.562 4.520 3.960 -0.002 0.000 0.285 310 G C -0.454 174.462 174.900 0.027 0.000 1.176 310 G CA -0.389 44.697 45.100 -0.023 0.000 0.852 310 G HN 0.387 nan 8.290 nan 0.000 0.530 311 I N 0.288 120.823 120.570 -0.059 0.000 2.619 311 I HA 0.376 4.545 4.170 -0.002 0.000 0.292 311 I C -0.874 175.172 176.117 -0.119 0.000 1.100 311 I CA -0.615 60.674 61.300 -0.017 0.000 1.043 311 I CB 2.579 40.589 38.000 0.017 0.000 1.239 311 I HN 0.207 nan 8.210 nan 0.000 0.420 312 I N 4.927 125.422 120.570 -0.124 0.000 2.410 312 I HA 0.519 4.687 4.170 -0.002 0.000 0.286 312 I C -0.042 175.994 176.117 -0.134 0.000 1.009 312 I CA -0.394 60.809 61.300 -0.162 0.000 1.111 312 I CB 1.882 39.723 38.000 -0.265 0.000 1.262 312 I HN 0.626 nan 8.210 nan 0.000 0.443 313 A N 4.362 127.126 122.820 -0.094 0.000 2.280 313 A HA 0.475 4.794 4.320 -0.002 0.000 0.320 313 A C 0.135 177.656 177.584 -0.105 0.000 1.366 313 A CA -0.362 51.623 52.037 -0.086 0.000 0.938 313 A CB 0.762 19.729 19.000 -0.054 0.000 1.157 313 A HN 0.607 nan 8.150 nan 0.000 0.536 314 S N 2.656 118.256 115.700 -0.168 0.000 2.423 314 S HA 0.047 4.515 4.470 -0.002 0.000 0.302 314 S C 1.354 175.830 174.600 -0.207 0.000 1.143 314 S CA -0.382 57.677 58.200 -0.236 0.000 1.080 314 S CB -0.267 62.592 63.200 -0.569 0.000 1.081 314 S HN 0.786 nan 8.310 nan 0.000 0.522 315 N N 4.964 123.593 118.700 -0.119 0.000 2.396 315 N HA -0.184 4.554 4.740 -0.002 0.000 0.180 315 N C 1.487 176.955 175.510 -0.071 0.000 1.028 315 N CA 0.829 53.834 53.050 -0.075 0.000 0.893 315 N CB -0.428 38.041 38.487 -0.029 0.000 0.967 315 N HN 0.808 nan 8.380 nan 0.000 0.440 316 Q N 0.588 120.322 119.800 -0.111 0.000 2.079 316 Q HA -0.085 4.253 4.340 -0.002 0.000 0.200 316 Q C 1.997 177.927 176.000 -0.116 0.000 0.974 316 Q CA 1.583 57.339 55.803 -0.078 0.000 0.840 316 Q CB -0.104 28.627 28.738 -0.011 0.000 0.898 316 Q HN 0.368 nan 8.270 nan 0.000 0.430 317 S N -0.402 115.100 115.700 -0.329 0.000 2.355 317 S HA -0.112 4.356 4.470 -0.002 0.000 0.222 317 S C 1.989 176.558 174.600 -0.051 0.000 1.031 317 S CA 1.151 59.185 58.200 -0.277 0.000 0.993 317 S CB -0.421 62.426 63.200 -0.589 0.000 0.859 317 S HN 0.552 nan 8.310 nan 0.000 0.453 318 A N 1.931 124.729 122.820 -0.036 0.000 1.940 318 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 318 A C 1.906 179.679 177.584 0.315 0.000 1.176 318 A CA 1.808 53.918 52.037 0.121 0.000 0.631 318 A CB -0.841 18.178 19.000 0.033 0.000 0.814 318 A HN 0.615 nan 8.150 nan 0.000 0.446 319 N N -0.599 118.217 118.700 0.195 0.000 2.512 319 N HA -0.034 4.704 4.740 -0.002 0.000 0.183 319 N C 0.969 176.516 175.510 0.062 0.000 1.073 319 N CA 0.526 53.654 53.050 0.131 0.000 0.911 319 N CB -0.032 38.442 38.487 -0.021 0.000 0.964 319 N HN 0.299 nan 8.380 nan 0.000 0.447 320 R N 0.185 120.762 120.500 0.128 0.000 2.509 320 R HA 0.124 4.462 4.340 -0.002 0.000 0.300 320 R C -0.431 175.970 176.300 0.169 0.000 0.985 320 R CA -0.294 55.872 56.100 0.110 0.000 1.092 320 R CB -0.228 30.107 30.300 0.060 0.000 1.237 320 R HN 0.061 nan 8.270 nan 0.000 0.546 321 D N 3.055 123.599 120.400 0.240 0.000 2.349 321 D HA -0.061 4.578 4.640 -0.002 0.000 0.266 321 D C 1.345 177.705 176.300 0.099 0.000 1.293 321 D CA 0.187 54.276 54.000 0.147 0.000 0.926 321 D CB 0.934 41.810 40.800 0.125 0.000 1.090 321 D HN 0.155 nan 8.370 nan 0.000 0.502 322 E N 3.392 123.629 120.200 0.062 0.000 2.209 322 E HA -0.265 4.083 4.350 -0.002 0.000 0.196 322 E C 1.155 177.738 176.600 -0.028 0.000 0.993 322 E CA 1.008 57.425 56.400 0.028 0.000 0.819 322 E CB -0.204 29.510 29.700 0.023 0.000 0.745 322 E HN 0.684 nan 8.360 nan 0.000 0.477 323 E N 0.361 120.531 120.200 -0.050 0.000 2.347 323 E HA -0.044 4.304 4.350 -0.002 0.000 0.196 323 E C 1.546 178.039 176.600 -0.180 0.000 1.008 323 E CA 0.652 56.999 56.400 -0.089 0.000 0.852 323 E CB 0.416 30.075 29.700 -0.069 0.000 0.783 323 E HN 0.193 nan 8.360 nan 0.000 0.505 324 V N -0.371 119.373 119.914 -0.285 0.000 2.911 324 V HA 0.097 4.216 4.120 -0.002 0.000 0.237 324 V C -0.007 175.673 176.094 -0.690 0.000 1.156 324 V CA 0.372 62.312 62.300 -0.599 0.000 1.180 324 V CB 0.272 31.484 31.823 -1.018 0.000 0.932 324 V HN 0.044 nan 8.190 nan 0.000 0.483 325 F N 1.294 121.171 119.950 -0.121 0.000 2.375 325 F HA 0.496 5.022 4.527 -0.002 0.000 0.361 325 F C 0.300 176.023 175.800 -0.128 0.000 1.117 325 F CA -1.167 56.746 58.000 -0.145 0.000 1.037 325 F CB 0.789 39.702 39.000 -0.145 0.000 1.192 325 F HN -0.010 nan 8.300 nan 0.000 0.452 326 E N 2.800 123.001 120.200 0.002 0.000 2.414 326 E HA 0.047 4.396 4.350 -0.002 0.000 0.263 326 E C -0.171 176.413 176.600 -0.028 0.000 1.000 326 E CA -0.003 56.380 56.400 -0.029 0.000 0.914 326 E CB 0.108 29.773 29.700 -0.058 0.000 0.948 326 E HN 0.740 nan 8.360 nan 0.000 0.444 327 N N 3.880 122.570 118.700 -0.017 0.000 2.667 327 N HA -0.165 4.573 4.740 -0.002 0.000 0.263 327 N C -2.134 173.370 175.510 -0.009 0.000 1.038 327 N CA 0.271 53.312 53.050 -0.015 0.000 0.749 327 N CB -0.395 38.068 38.487 -0.040 0.000 0.892 327 N HN 0.532 nan 8.380 nan 0.000 0.546 328 P HA -0.155 nan 4.420 nan 0.000 0.220 328 P C 0.202 177.537 177.300 0.059 0.000 1.148 328 P CA 1.247 64.373 63.100 0.043 0.000 0.803 328 P CB 0.234 31.992 31.700 0.098 0.000 0.782 329 D N -0.391 120.057 120.400 0.080 0.000 2.328 329 D HA 0.008 4.647 4.640 -0.002 0.000 0.226 329 D C 0.653 177.102 176.300 0.248 0.000 1.066 329 D CA 0.393 54.483 54.000 0.151 0.000 0.861 329 D CB 0.069 40.925 40.800 0.094 0.000 0.912 329 D HN 0.394 nan 8.370 nan 0.000 0.521 330 E N 0.738 121.007 120.200 0.116 0.000 2.134 330 E HA 0.106 4.454 4.350 -0.002 0.000 0.278 330 E C -1.008 175.508 176.600 -0.141 0.000 0.959 330 E CA -0.667 55.739 56.400 0.010 0.000 0.783 330 E CB 0.753 30.421 29.700 -0.054 0.000 1.095 330 E HN -0.171 nan 8.360 nan 0.000 0.399 331 F N 5.611 125.264 119.950 -0.494 0.000 2.438 331 F HA 0.281 4.807 4.527 -0.002 0.000 0.360 331 F C -0.550 174.942 175.800 -0.514 0.000 1.118 331 F CA -0.327 57.214 58.000 -0.764 0.000 1.164 331 F CB 0.442 38.755 39.000 -1.145 0.000 1.131 331 F HN 0.372 nan 8.300 nan 0.000 0.527 332 N N 6.966 125.228 118.700 -0.730 0.000 2.549 332 N HA 0.129 4.868 4.740 -0.002 0.000 0.281 332 N C 0.354 175.592 175.510 -0.454 0.000 1.084 332 N CA -0.584 52.209 53.050 -0.428 0.000 0.862 332 N CB 1.159 39.457 38.487 -0.314 0.000 1.333 332 N HN 0.810 nan 8.380 nan 0.000 0.523 333 M N 1.337 120.800 119.600 -0.229 0.000 2.549 333 M HA 0.141 4.620 4.480 -0.002 0.000 0.260 333 M C -0.398 175.914 176.300 0.019 0.000 1.076 333 M CA 1.242 56.511 55.300 -0.052 0.000 1.090 333 M CB 0.093 32.839 32.600 0.244 0.000 1.418 333 M HN 0.122 nan 8.290 nan 0.000 0.486 334 N N 1.792 120.469 118.700 -0.039 0.000 2.270 334 N HA 0.082 4.820 4.740 -0.002 0.000 0.198 334 N C 0.046 175.506 175.510 -0.083 0.000 1.117 334 N CA -0.018 53.024 53.050 -0.013 0.000 0.845 334 N CB -0.049 38.430 38.487 -0.013 0.000 0.980 334 N HN 0.516 nan 8.380 nan 0.000 0.486 335 R N 2.000 122.371 120.500 -0.214 0.000 2.619 335 R HA -0.063 4.276 4.340 -0.002 0.000 0.268 335 R C 0.118 176.188 176.300 -0.383 0.000 0.990 335 R CA 0.324 56.179 56.100 -0.409 0.000 1.092 335 R CB 0.504 30.338 30.300 -0.776 0.000 0.935 335 R HN -0.118 nan 8.270 nan 0.000 0.415 336 K N 5.187 125.409 120.400 -0.296 0.000 2.250 336 K HA 0.072 4.390 4.320 -0.002 0.000 0.280 336 K C -1.060 175.435 176.600 -0.175 0.000 1.098 336 K CA -0.478 55.728 56.287 -0.136 0.000 0.916 336 K CB 0.421 32.878 32.500 -0.072 0.000 1.209 336 K HN 0.424 nan 8.250 nan 0.000 0.461 337 W N 5.879 127.200 121.300 0.035 0.000 2.251 337 W HA 0.120 4.779 4.660 -0.002 0.000 0.327 337 W C -1.349 175.197 176.519 0.046 0.000 1.361 337 W CA -1.124 56.266 57.345 0.075 0.000 1.234 337 W CB 0.130 29.635 29.460 0.076 0.000 1.212 337 W HN 0.518 nan 8.180 nan 0.000 0.557 338 P HA 0.209 nan 4.420 nan 0.000 0.282 338 P C -1.817 175.544 177.300 0.102 0.000 1.287 338 P CA -0.994 62.144 63.100 0.064 0.000 0.792 338 P CB 0.601 32.223 31.700 -0.130 0.000 1.163 339 P HA -0.015 nan 4.420 nan 0.000 0.225 339 P C 0.148 177.480 177.300 0.054 0.000 1.156 339 P CA 0.931 64.061 63.100 0.050 0.000 0.787 339 P CB 0.253 31.967 31.700 0.024 0.000 0.802 340 Q N 0.998 120.778 119.800 -0.034 0.000 2.332 340 Q HA 0.153 4.492 4.340 -0.002 0.000 0.263 340 Q C -0.167 175.908 176.000 0.124 0.000 0.979 340 Q CA 0.283 56.053 55.803 -0.056 0.000 0.885 340 Q CB -0.149 28.318 28.738 -0.453 0.000 1.218 340 Q HN 0.010 nan 8.270 nan 0.000 0.405 341 D N 4.182 124.737 120.400 0.258 0.000 2.383 341 D HA 0.111 4.750 4.640 -0.002 0.000 0.252 341 D C -2.185 174.419 176.300 0.507 0.000 1.166 341 D CA -1.409 52.802 54.000 0.353 0.000 0.879 341 D CB 0.527 41.572 40.800 0.408 0.000 1.164 341 D HN 0.265 nan 8.370 nan 0.000 0.462 342 P HA 0.074 nan 4.420 nan 0.000 0.272 342 P C 0.038 177.545 177.300 0.345 0.000 1.223 342 P CA -0.153 63.248 63.100 0.501 0.000 0.784 342 P CB 0.802 32.674 31.700 0.285 0.000 0.923 343 L N 1.278 122.663 121.223 0.270 0.000 3.034 343 L HA 0.265 4.603 4.340 -0.002 0.000 0.245 343 L C 2.114 179.057 176.870 0.123 0.000 1.295 343 L CA -0.065 54.887 54.840 0.185 0.000 1.068 343 L CB -0.391 41.708 42.059 0.067 0.000 1.426 343 L HN 0.482 nan 8.230 nan 0.000 0.531 344 G N 0.061 108.930 108.800 0.115 0.000 2.448 344 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 344 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 344 G C 0.916 175.652 174.900 -0.272 0.000 1.127 344 G CA 0.649 45.703 45.100 -0.077 0.000 0.766 344 G HN 0.351 nan 8.290 nan 0.000 0.552 345 F N 0.708 120.691 119.950 0.054 0.000 2.668 345 F HA 0.454 4.979 4.527 -0.003 0.000 0.301 345 F C 1.461 177.298 175.800 0.062 0.000 1.106 345 F CA 0.060 58.082 58.000 0.038 0.000 1.289 345 F CB 0.646 39.647 39.000 0.002 0.000 1.006 345 F HN 0.369 nan 8.300 nan 0.000 0.535 346 G N 0.857 109.780 108.800 0.205 0.000 2.615 346 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.218 346 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.218 346 G C -1.225 173.869 174.900 0.324 0.000 1.339 346 G CA -0.577 44.643 45.100 0.201 0.000 0.884 346 G HN 0.129 nan 8.290 nan 0.000 0.559 347 F N -0.222 119.765 119.950 0.061 0.000 2.713 347 F HA 0.650 5.176 4.527 -0.002 0.000 0.311 347 F C 0.815 176.647 175.800 0.052 0.000 1.141 347 F CA 1.516 59.546 58.000 0.049 0.000 0.939 347 F CB 1.355 40.363 39.000 0.013 0.000 1.325 347 F HN 2.518 nan 8.300 nan 0.000 0.453 348 G N 3.155 111.684 108.800 -0.452 0.000 2.645 348 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.239 348 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.239 348 G C 0.195 175.034 174.900 -0.101 0.000 1.331 348 G CA 0.150 45.112 45.100 -0.230 0.000 0.890 348 G HN 0.719 nan 8.290 nan 0.000 0.572 349 D N -0.479 119.904 120.400 -0.028 0.000 2.133 349 D HA -0.106 4.533 4.640 -0.002 0.000 0.192 349 D C 1.899 178.225 176.300 0.044 0.000 1.001 349 D CA 1.844 55.849 54.000 0.008 0.000 0.844 349 D CB -0.302 40.501 40.800 0.006 0.000 0.944 349 D HN 0.570 nan 8.370 nan 0.000 0.447 350 H N -0.021 119.069 119.070 0.034 0.000 2.556 350 H HA 0.062 4.617 4.556 -0.003 0.000 0.268 350 H C 0.650 176.035 175.328 0.095 0.000 0.996 350 H CA -0.095 55.996 56.048 0.071 0.000 1.157 350 H CB 0.135 29.876 29.762 -0.034 0.000 1.355 350 H HN 0.066 nan 8.280 nan 0.000 0.597 351 R N 1.235 121.816 120.500 0.135 0.000 2.481 351 R HA -0.089 4.249 4.340 -0.002 0.000 0.291 351 R C -0.013 176.346 176.300 0.099 0.000 0.934 351 R CA -0.047 56.117 56.100 0.106 0.000 1.116 351 R CB 0.002 30.313 30.300 0.018 0.000 0.895 351 R HN 0.254 nan 8.270 nan 0.000 0.410 352 C N 6.504 125.889 119.300 0.142 0.000 1.694 352 C HA -0.135 4.323 4.460 -0.002 0.000 0.433 352 C C 2.245 177.232 174.990 -0.005 0.000 1.519 352 C CA 0.180 59.273 59.018 0.124 0.000 1.542 352 C CB -1.544 26.372 27.740 0.293 0.000 2.847 352 C HN 0.966 nan 8.230 nan 0.000 0.589 353 I N 4.940 125.482 120.570 -0.047 0.000 2.454 353 I HA -0.088 4.081 4.170 -0.002 0.000 0.254 353 I C 1.921 177.863 176.117 -0.292 0.000 1.156 353 I CA 1.873 63.061 61.300 -0.186 0.000 1.433 353 I CB 0.063 37.896 38.000 -0.278 0.000 1.082 353 I HN 0.873 nan 8.210 nan 0.000 0.432 354 A N -0.141 122.532 122.820 -0.246 0.000 2.545 354 A HA 0.060 4.379 4.320 -0.002 0.000 0.277 354 A C 1.778 179.320 177.584 -0.070 0.000 1.301 354 A CA -0.101 51.868 52.037 -0.112 0.000 0.935 354 A CB -0.393 18.563 19.000 -0.072 0.000 1.093 354 A HN 0.541 nan 8.150 nan 0.000 0.519 355 E N 0.127 120.153 120.200 -0.290 0.000 2.070 355 E HA -0.283 4.065 4.350 -0.002 0.000 0.197 355 E C 1.423 177.625 176.600 -0.664 0.000 1.004 355 E CA 1.803 57.728 56.400 -0.792 0.000 0.805 355 E CB -0.222 28.895 29.700 -0.972 0.000 0.744 355 E HN 0.755 nan 8.360 nan 0.000 0.451 356 H N -0.063 118.893 119.070 -0.191 0.000 2.357 356 H HA -0.112 4.442 4.556 -0.003 0.000 0.301 356 H C 2.293 177.612 175.328 -0.014 0.000 1.082 356 H CA 1.336 57.324 56.048 -0.101 0.000 1.342 356 H CB -0.482 29.259 29.762 -0.034 0.000 1.389 356 H HN 0.252 nan 8.280 nan 0.000 0.511 357 L N 1.243 122.569 121.223 0.171 0.000 2.017 357 L HA -0.044 4.294 4.340 -0.002 0.000 0.208 357 L C 2.569 179.524 176.870 0.141 0.000 1.073 357 L CA 1.859 56.810 54.840 0.185 0.000 0.745 357 L CB -0.944 41.294 42.059 0.298 0.000 0.894 357 L HN 0.174 nan 8.230 nan 0.000 0.432 358 A N -0.413 122.485 122.820 0.130 0.000 1.883 358 A HA -0.256 4.062 4.320 -0.002 0.000 0.217 358 A C 2.345 180.036 177.584 0.178 0.000 1.186 358 A CA 2.170 54.321 52.037 0.191 0.000 0.624 358 A CB -0.600 18.626 19.000 0.377 0.000 0.822 358 A HN 0.530 nan 8.150 nan 0.000 0.444 359 K N -0.517 119.932 120.400 0.083 0.000 2.097 359 K HA -0.043 4.275 4.320 -0.002 0.000 0.206 359 K C 2.298 178.973 176.600 0.125 0.000 1.049 359 K CA 1.008 57.357 56.287 0.103 0.000 0.933 359 K CB -0.308 32.186 32.500 -0.010 0.000 0.717 359 K HN 0.462 nan 8.250 nan 0.000 0.442 360 A N 1.790 124.672 122.820 0.103 0.000 1.902 360 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 360 A C 1.914 179.558 177.584 0.100 0.000 1.181 360 A CA 1.396 53.492 52.037 0.099 0.000 0.623 360 A CB -0.312 18.742 19.000 0.090 0.000 0.818 360 A HN 0.288 nan 8.150 nan 0.000 0.443 361 E N -0.168 120.092 120.200 0.100 0.000 2.051 361 E HA -0.146 4.202 4.350 -0.002 0.000 0.192 361 E C 1.989 178.644 176.600 0.092 0.000 0.991 361 E CA 1.203 57.643 56.400 0.065 0.000 0.799 361 E CB -0.299 29.434 29.700 0.055 0.000 0.748 361 E HN 0.628 nan 8.360 nan 0.000 0.449 362 L N 0.565 121.895 121.223 0.179 0.000 2.056 362 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 362 L C 2.618 179.721 176.870 0.388 0.000 1.078 362 L CA 1.172 56.201 54.840 0.315 0.000 0.749 362 L CB -0.557 41.743 42.059 0.401 0.000 0.901 362 L HN 0.139 nan 8.230 nan 0.000 0.433 363 T N -1.130 113.600 114.554 0.295 0.000 2.788 363 T HA -0.167 4.182 4.350 -0.002 0.000 0.268 363 T C 1.893 176.722 174.700 0.214 0.000 1.044 363 T CA 1.868 64.138 62.100 0.283 0.000 1.139 363 T CB -0.202 68.780 68.868 0.191 0.000 0.867 363 T HN 0.359 nan 8.240 nan 0.000 0.454 364 T N 1.589 116.224 114.554 0.134 0.000 2.777 364 T HA -0.039 4.309 4.350 -0.002 0.000 0.266 364 T C 2.165 176.898 174.700 0.055 0.000 1.040 364 T CA 0.729 62.875 62.100 0.076 0.000 1.141 364 T CB -0.444 68.443 68.868 0.032 0.000 0.868 364 T HN 0.141 nan 8.240 nan 0.000 0.444 365 V N 0.784 120.709 119.914 0.019 0.000 2.261 365 V HA -0.102 4.017 4.120 -0.002 0.000 0.246 365 V C 1.952 177.928 176.094 -0.197 0.000 1.047 365 V CA 1.604 63.850 62.300 -0.091 0.000 1.015 365 V CB -0.651 31.008 31.823 -0.273 0.000 0.642 365 V HN 0.424 nan 8.190 nan 0.000 0.446 366 F N 0.717 120.800 119.950 0.222 0.000 2.802 366 F HA 0.005 4.531 4.527 -0.002 0.000 0.300 366 F C 2.234 178.133 175.800 0.165 0.000 1.168 366 F CA 0.937 59.068 58.000 0.218 0.000 1.433 366 F CB -0.456 38.711 39.000 0.278 0.000 1.115 366 F HN 0.282 nan 8.300 nan 0.000 0.582 367 S N -3.171 112.662 115.700 0.222 0.000 2.539 367 S HA 0.107 4.575 4.470 -0.002 0.000 0.221 367 S C 1.272 175.921 174.600 0.083 0.000 0.987 367 S CA 0.417 58.711 58.200 0.157 0.000 0.929 367 S CB -0.129 63.151 63.200 0.133 0.000 0.832 367 S HN 0.162 nan 8.310 nan 0.000 0.492 368 T N 1.590 116.166 114.554 0.036 0.000 3.075 368 T HA 0.267 4.616 4.350 -0.002 0.000 0.251 368 T C 1.341 175.951 174.700 -0.151 0.000 0.979 368 T CA 0.274 62.344 62.100 -0.050 0.000 1.033 368 T CB -0.410 68.424 68.868 -0.058 0.000 1.104 368 T HN 0.183 nan 8.240 nan 0.000 0.473 369 L N 1.494 122.588 121.223 -0.214 0.000 2.010 369 L HA -0.168 4.170 4.340 -0.002 0.000 0.219 369 L C 1.672 178.247 176.870 -0.493 0.000 1.077 369 L CA 2.097 56.662 54.840 -0.458 0.000 0.773 369 L CB -0.885 40.798 42.059 -0.626 0.000 0.892 369 L HN 0.372 nan 8.230 nan 0.000 0.436 370 Y N -1.564 118.710 120.300 -0.045 0.000 2.490 370 Y HA 0.038 4.586 4.550 -0.002 0.000 0.281 370 Y C 2.355 178.229 175.900 -0.042 0.000 1.174 370 Y CA 0.160 58.254 58.100 -0.010 0.000 1.295 370 Y CB -0.154 38.314 38.460 0.014 0.000 1.062 370 Y HN 0.299 nan 8.280 nan 0.000 0.522 371 Q N 0.012 119.809 119.800 -0.006 0.000 2.250 371 Q HA -0.063 4.275 4.340 -0.002 0.000 0.200 371 Q C 2.012 177.917 176.000 -0.160 0.000 0.941 371 Q CA 0.781 56.557 55.803 -0.044 0.000 0.872 371 Q CB 0.094 28.806 28.738 -0.044 0.000 0.965 371 Q HN 0.305 nan 8.270 nan 0.000 0.480 372 K N 0.081 120.285 120.400 -0.326 0.000 2.044 372 K HA -0.023 4.296 4.320 -0.002 0.000 0.204 372 K C -0.121 176.043 176.600 -0.726 0.000 1.049 372 K CA 0.900 56.804 56.287 -0.640 0.000 0.945 372 K CB 0.163 32.074 32.500 -0.982 0.000 0.724 372 K HN -0.047 nan 8.250 nan 0.000 0.440 373 F N 1.543 121.369 119.950 -0.206 0.000 2.453 373 F HA 0.353 4.879 4.527 -0.003 0.000 0.358 373 F C -1.936 173.855 175.800 -0.016 0.000 1.129 373 F CA -2.724 55.191 58.000 -0.141 0.000 1.200 373 F CB 1.541 40.380 39.000 -0.268 0.000 1.431 373 F HN 0.042 nan 8.300 nan 0.000 0.503 374 P HA -0.126 nan 4.420 nan 0.000 0.222 374 P C 0.204 177.625 177.300 0.202 0.000 1.147 374 P CA 1.374 64.581 63.100 0.178 0.000 0.790 374 P CB 0.452 32.215 31.700 0.105 0.000 0.780 375 D N -0.519 120.003 120.400 0.203 0.000 2.559 375 D HA 0.128 4.766 4.640 -0.002 0.000 0.234 375 D C 0.502 176.908 176.300 0.176 0.000 1.226 375 D CA -0.513 53.585 54.000 0.164 0.000 0.830 375 D CB 0.001 40.873 40.800 0.120 0.000 1.028 375 D HN 0.139 nan 8.370 nan 0.000 0.492 376 L N 1.250 122.611 121.223 0.230 0.000 2.499 376 L HA 0.086 4.424 4.340 -0.002 0.000 0.273 376 L C -0.215 176.752 176.870 0.162 0.000 1.195 376 L CA 0.762 55.709 54.840 0.179 0.000 0.882 376 L CB 0.151 42.271 42.059 0.103 0.000 1.133 376 L HN -0.203 nan 8.230 nan 0.000 0.483 377 K N 3.212 123.665 120.400 0.089 0.000 2.498 377 K HA 0.469 4.787 4.320 -0.002 0.000 0.254 377 K C -1.372 175.245 176.600 0.028 0.000 0.933 377 K CA -0.911 55.413 56.287 0.063 0.000 0.806 377 K CB 2.207 34.727 32.500 0.034 0.000 1.301 377 K HN 0.312 nan 8.250 nan 0.000 0.432 378 V N 2.588 122.519 119.914 0.029 0.000 2.529 378 V HA 0.008 4.126 4.120 -0.002 0.000 0.292 378 V C 1.099 177.183 176.094 -0.016 0.000 1.028 378 V CA 0.429 62.731 62.300 0.005 0.000 1.074 378 V CB 0.936 32.761 31.823 0.004 0.000 0.958 378 V HN 1.022 nan 8.190 nan 0.000 0.481 379 A N 5.032 127.832 122.820 -0.034 0.000 2.235 379 A HA 0.342 4.660 4.320 -0.002 0.000 0.208 379 A C 0.668 178.229 177.584 -0.038 0.000 1.172 379 A CA 0.801 52.810 52.037 -0.046 0.000 0.786 379 A CB -0.316 18.644 19.000 -0.067 0.000 0.804 379 A HN 1.065 nan 8.150 nan 0.000 0.479 380 V N -5.195 114.700 119.914 -0.032 0.000 3.040 380 V HA 0.660 4.778 4.120 -0.002 0.000 0.312 380 V C -3.288 172.795 176.094 -0.019 0.000 1.115 380 V CA -2.984 59.300 62.300 -0.027 0.000 0.998 380 V CB 1.264 33.069 31.823 -0.032 0.000 1.042 380 V HN 0.007 nan 8.190 nan 0.000 0.433 381 P HA 0.256 nan 4.420 nan 0.000 0.265 381 P C 1.163 178.464 177.300 0.002 0.000 1.193 381 P CA 0.023 63.121 63.100 -0.004 0.000 0.765 381 P CB 0.487 32.188 31.700 0.001 0.000 0.823 382 L N 2.233 123.460 121.223 0.007 0.000 2.081 382 L HA -0.195 4.143 4.340 -0.002 0.000 0.212 382 L C 2.315 179.220 176.870 0.059 0.000 1.080 382 L CA 2.087 56.940 54.840 0.021 0.000 0.754 382 L CB -1.131 40.939 42.059 0.017 0.000 0.893 382 L HN 0.598 nan 8.230 nan 0.000 0.433 383 G N -0.934 107.899 108.800 0.054 0.000 2.776 383 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.209 383 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.209 383 G C 1.530 176.477 174.900 0.079 0.000 1.145 383 G CA 0.140 45.287 45.100 0.078 0.000 0.791 383 G HN 0.175 nan 8.290 nan 0.000 0.530 384 K N -0.058 120.370 120.400 0.045 0.000 2.358 384 K HA 0.258 4.577 4.320 -0.002 0.000 0.200 384 K C 0.723 177.319 176.600 -0.007 0.000 1.030 384 K CA -0.537 55.766 56.287 0.025 0.000 1.097 384 K CB 0.636 33.139 32.500 0.005 0.000 0.862 384 K HN 0.297 nan 8.250 nan 0.000 0.534 385 I N 2.762 123.306 120.570 -0.042 0.000 2.880 385 I HA -0.189 3.979 4.170 -0.002 0.000 0.296 385 I C 0.777 176.748 176.117 -0.243 0.000 1.220 385 I CA 0.193 61.361 61.300 -0.219 0.000 1.435 385 I CB 0.067 37.790 38.000 -0.462 0.000 1.339 385 I HN -0.015 nan 8.210 nan 0.000 0.583 386 N N 6.575 125.133 118.700 -0.237 0.000 2.555 386 N HA 0.139 4.877 4.740 -0.002 0.000 0.244 386 N C -0.996 174.408 175.510 -0.177 0.000 1.114 386 N CA -0.002 52.970 53.050 -0.131 0.000 0.963 386 N CB 0.010 38.449 38.487 -0.079 0.000 1.276 386 N HN 0.223 nan 8.380 nan 0.000 0.510 387 Y N 0.217 120.512 120.300 -0.008 0.000 2.295 387 Y HA 0.197 4.745 4.550 -0.002 0.000 0.331 387 Y C 1.670 177.560 175.900 -0.015 0.000 1.311 387 Y CA -0.563 57.528 58.100 -0.014 0.000 1.430 387 Y CB 0.451 38.904 38.460 -0.012 0.000 1.339 387 Y HN 0.323 nan 8.280 nan 0.000 0.552 388 T N -0.240 114.415 114.554 0.169 0.000 2.856 388 T HA 0.236 4.585 4.350 -0.002 0.000 0.306 388 T C -2.530 172.210 174.700 0.067 0.000 1.062 388 T CA -1.690 60.457 62.100 0.078 0.000 1.083 388 T CB 0.334 69.232 68.868 0.050 0.000 0.984 388 T HN 0.253 nan 8.240 nan 0.000 0.542 389 P HA 0.101 nan 4.420 nan 0.000 0.265 389 P C 0.976 178.278 177.300 0.003 0.000 1.187 389 P CA -0.166 62.944 63.100 0.015 0.000 0.766 389 P CB 0.263 31.963 31.700 -0.000 0.000 0.820 390 L N 1.738 122.957 121.223 -0.007 0.000 2.265 390 L HA -0.179 4.159 4.340 -0.002 0.000 0.215 390 L C 1.732 178.581 176.870 -0.036 0.000 1.117 390 L CA 1.346 56.170 54.840 -0.026 0.000 0.782 390 L CB -0.835 41.204 42.059 -0.034 0.000 0.914 390 L HN 0.504 nan 8.230 nan 0.000 0.441 391 N N -0.088 118.590 118.700 -0.038 0.000 2.449 391 N HA -0.035 4.704 4.740 -0.002 0.000 0.191 391 N C 0.485 175.955 175.510 -0.067 0.000 1.161 391 N CA 0.220 53.236 53.050 -0.058 0.000 0.863 391 N CB 0.166 38.620 38.487 -0.054 0.000 0.980 391 N HN 0.235 nan 8.380 nan 0.000 0.458 392 R N -0.195 120.278 120.500 -0.045 0.000 2.923 392 R HA 0.306 4.645 4.340 -0.002 0.000 0.252 392 R C -0.581 175.704 176.300 -0.025 0.000 1.130 392 R CA -0.772 55.304 56.100 -0.040 0.000 1.043 392 R CB 0.601 30.886 30.300 -0.025 0.000 1.205 392 R HN 0.118 nan 8.270 nan 0.000 0.495 393 D N 0.825 121.214 120.400 -0.018 0.000 2.378 393 D HA -0.023 4.615 4.640 -0.002 0.000 0.238 393 D C -0.073 176.233 176.300 0.010 0.000 1.180 393 D CA 0.171 54.170 54.000 -0.001 0.000 0.895 393 D CB 1.153 41.950 40.800 -0.006 0.000 1.192 393 D HN 0.019 nan 8.370 nan 0.000 0.438 394 V N 0.654 120.581 119.914 0.021 0.000 2.843 394 V HA 0.505 4.623 4.120 -0.002 0.000 0.305 394 V C 0.577 176.688 176.094 0.030 0.000 1.065 394 V CA 0.995 63.310 62.300 0.027 0.000 1.116 394 V CB 0.660 32.505 31.823 0.035 0.000 0.968 394 V HN 0.741 nan 8.190 nan 0.000 0.487 395 G N 5.248 114.091 108.800 0.071 0.000 2.322 395 G HA2 0.408 4.366 3.960 -0.002 0.000 0.295 395 G HA3 0.408 4.366 3.960 -0.002 0.000 0.295 395 G C -1.797 173.165 174.900 0.104 0.000 1.369 395 G CA -0.691 44.445 45.100 0.059 0.000 0.821 395 G HN 0.783 nan 8.290 nan 0.000 0.536 396 I N 0.656 121.237 120.570 0.018 0.000 2.498 396 I HA 0.290 4.458 4.170 -0.002 0.000 0.290 396 I C 1.027 177.117 176.117 -0.046 0.000 1.032 396 I CA -0.898 60.363 61.300 -0.063 0.000 1.073 396 I CB 2.331 40.245 38.000 -0.144 0.000 1.251 396 I HN 0.292 nan 8.210 nan 0.000 0.426 397 V N 3.486 123.369 119.914 -0.052 0.000 2.407 397 V HA -0.097 4.022 4.120 -0.002 0.000 0.245 397 V C 0.186 176.256 176.094 -0.040 0.000 1.041 397 V CA 1.498 63.778 62.300 -0.035 0.000 1.040 397 V CB -0.722 31.086 31.823 -0.026 0.000 0.671 397 V HN 0.985 nan 8.190 nan 0.000 0.455 398 D N -1.778 118.586 120.400 -0.060 0.000 2.655 398 D HA 0.516 5.154 4.640 -0.002 0.000 0.229 398 D C -1.235 175.023 176.300 -0.069 0.000 1.229 398 D CA -0.587 53.383 54.000 -0.049 0.000 0.807 398 D CB 2.179 42.957 40.800 -0.038 0.000 1.514 398 D HN -0.025 nan 8.370 nan 0.000 0.444 399 L N 1.272 122.467 121.223 -0.047 0.000 2.573 399 L HA 0.476 4.814 4.340 -0.002 0.000 0.260 399 L C -2.788 174.063 176.870 -0.031 0.000 0.997 399 L CA -1.525 53.285 54.840 -0.050 0.000 0.890 399 L CB 1.904 43.941 42.059 -0.036 0.000 1.179 399 L HN 0.307 nan 8.230 nan 0.000 0.439 400 P HA 0.289 nan 4.420 nan 0.000 0.271 400 P C -0.960 176.317 177.300 -0.038 0.000 1.216 400 P CA 0.051 63.127 63.100 -0.039 0.000 0.771 400 P CB 1.319 32.991 31.700 -0.046 0.000 0.864 401 V N 1.329 121.218 119.914 -0.043 0.000 3.078 401 V HA 0.788 4.907 4.120 -0.002 0.000 0.311 401 V C -0.287 175.735 176.094 -0.121 0.000 1.138 401 V CA -1.311 60.964 62.300 -0.042 0.000 1.007 401 V CB 1.859 33.684 31.823 0.003 0.000 1.045 401 V HN 0.469 nan 8.190 nan 0.000 0.432 402 I N 0.587 121.068 120.570 -0.148 0.000 2.785 402 I HA 1.026 5.194 4.170 -0.002 0.000 0.302 402 I C -0.624 175.340 176.117 -0.255 0.000 1.069 402 I CA -0.691 60.398 61.300 -0.351 0.000 1.045 402 I CB 2.021 39.873 38.000 -0.248 0.000 1.236 402 I HN 0.888 nan 8.210 nan 0.000 0.429 403 F N 0.000 119.826 119.950 -0.207 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.885 58.000 -0.192 0.000 1.383 403 F CB 0.000 38.682 39.000 -0.530 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574