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 2drh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAQELGIKI GVFKPGKRNK ITDVKGVKVG HVTLIKGKGK LIPGKGPVRT DATA SEQUENCE GVTAILPHEG NIYKEKVLAG AFVMNGYSKP VGLIQLWELG TIETPIILTN DATA SEQUENCE TLSIGTAVEG LLDYILEENE DIGVTTGSVN PLVLECNDSY LNDIRGRHVK DATA SEQUENCE REHVVEAIKR ADEDFEEGAV GAGTGMSAFE FKGGIGSASR IVEIEGKKYT DATA SEQUENCE VGALVLSNFG RREDLTIAGV PVGLELKNWP GRXXXXXXSI IMIIATDAPL DATA SEQUENCE TGRQLNRVAK RAIVGLARTG GYAYNGSGDI AVAFSTANRI KHYEKEVIEI DATA SEQUENCE KALPDSVISP LFKATAEAVE EAIINSLLEA RTMDGRDNHV RYALPKEELL DATA SEQUENCE RIMRRYGRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 K N 1.180 121.565 120.400 -0.026 0.000 2.316 2 K HA 0.762 5.083 4.320 0.001 0.000 0.234 2 K C 0.772 177.359 176.600 -0.023 0.000 1.054 2 K CA -0.001 56.273 56.287 -0.021 0.000 0.879 2 K CB 1.540 34.030 32.500 -0.016 0.000 1.252 2 K HN 0.763 nan 8.250 nan 0.000 0.471 3 A N 0.928 123.738 122.820 -0.018 0.000 1.896 3 A HA -0.307 4.014 4.320 0.001 0.000 0.220 3 A C 1.986 179.559 177.584 -0.018 0.000 1.206 3 A CA 2.089 54.114 52.037 -0.020 0.000 0.647 3 A CB -0.758 18.236 19.000 -0.010 0.000 0.828 3 A HN 0.738 nan 8.150 nan 0.000 0.455 4 Q N 0.014 119.807 119.800 -0.012 0.000 2.062 4 Q HA -0.208 4.133 4.340 0.001 0.000 0.209 4 Q C 1.964 177.955 176.000 -0.015 0.000 0.996 4 Q CA 1.877 57.674 55.803 -0.010 0.000 0.859 4 Q CB -0.486 28.248 28.738 -0.007 0.000 0.920 4 Q HN 0.744 nan 8.270 nan 0.000 0.415 5 E N 0.446 120.635 120.200 -0.018 0.000 2.065 5 E HA -0.195 4.155 4.350 0.001 0.000 0.201 5 E C 2.050 178.637 176.600 -0.021 0.000 1.016 5 E CA 1.194 57.583 56.400 -0.019 0.000 0.818 5 E CB -0.515 29.172 29.700 -0.022 0.000 0.749 5 E HN 0.405 nan 8.360 nan 0.000 0.453 6 L N -0.291 120.916 121.223 -0.027 0.000 2.456 6 L HA 0.003 4.344 4.340 0.001 0.000 0.224 6 L C 1.252 178.107 176.870 -0.025 0.000 1.148 6 L CA 0.651 55.472 54.840 -0.031 0.000 0.825 6 L CB -0.507 41.526 42.059 -0.044 0.000 0.937 6 L HN 0.314 nan 8.230 nan 0.000 0.450 7 G N 1.143 109.930 108.800 -0.021 0.000 2.204 7 G HA2 -0.247 3.713 3.960 0.001 0.000 0.244 7 G HA3 -0.247 3.713 3.960 0.001 0.000 0.244 7 G C -0.101 174.789 174.900 -0.017 0.000 1.062 7 G CA -0.360 44.731 45.100 -0.016 0.000 0.798 7 G HN 0.276 nan 8.290 nan 0.000 0.496 8 I N 0.343 120.901 120.570 -0.020 0.000 2.339 8 I HA 0.335 4.506 4.170 0.001 0.000 0.290 8 I C 0.353 176.462 176.117 -0.014 0.000 0.994 8 I CA -0.702 60.585 61.300 -0.021 0.000 1.191 8 I CB 1.483 39.464 38.000 -0.032 0.000 1.343 8 I HN -0.018 nan 8.210 nan 0.000 0.458 9 K N 7.020 127.413 120.400 -0.012 0.000 2.234 9 K HA 0.550 4.870 4.320 0.001 0.000 0.277 9 K C -0.891 175.706 176.600 -0.005 0.000 1.038 9 K CA -0.532 55.750 56.287 -0.007 0.000 0.888 9 K CB 1.584 34.078 32.500 -0.010 0.000 1.091 9 K HN 0.390 nan 8.250 nan 0.000 0.467 10 I N 3.071 123.644 120.570 0.005 0.000 2.382 10 I HA 0.328 4.499 4.170 0.001 0.000 0.285 10 I C 0.801 176.933 176.117 0.025 0.000 1.007 10 I CA 0.168 61.476 61.300 0.013 0.000 1.142 10 I CB 0.343 38.355 38.000 0.021 0.000 1.289 10 I HN 0.930 nan 8.210 nan 0.000 0.453 11 G N 5.027 113.836 108.800 0.016 0.000 2.741 11 G HA2 -0.113 3.848 3.960 0.001 0.000 0.222 11 G HA3 -0.113 3.848 3.960 0.001 0.000 0.222 11 G C 0.334 175.215 174.900 -0.032 0.000 1.364 11 G CA -0.111 44.999 45.100 0.017 0.000 0.866 11 G HN 0.932 nan 8.290 nan 0.000 0.555 12 V N -3.697 116.152 119.914 -0.108 0.000 3.612 12 V HA 0.612 4.733 4.120 0.001 0.000 0.268 12 V C 1.045 176.983 176.094 -0.259 0.000 1.365 12 V CA 0.586 62.755 62.300 -0.218 0.000 1.044 12 V CB -0.240 31.379 31.823 -0.340 0.000 0.820 12 V HN 0.803 nan 8.190 nan 0.000 0.444 13 F N 3.549 123.506 119.950 0.011 0.000 2.418 13 F HA 0.535 5.063 4.527 0.001 0.000 0.341 13 F C 0.963 176.769 175.800 0.010 0.000 1.120 13 F CA -0.999 57.008 58.000 0.012 0.000 1.232 13 F CB 0.798 39.809 39.000 0.018 0.000 1.175 13 F HN 0.095 nan 8.300 nan 0.000 0.569 14 K N 4.122 124.647 120.400 0.210 0.000 2.185 14 K HA 0.387 4.708 4.320 0.001 0.000 0.271 14 K C -2.989 173.675 176.600 0.105 0.000 1.013 14 K CA -1.482 54.873 56.287 0.114 0.000 0.943 14 K CB 0.965 33.512 32.500 0.078 0.000 0.998 14 K HN 0.245 nan 8.250 nan 0.000 0.468 15 P HA 0.088 nan 4.420 nan 0.000 0.275 15 P C 0.123 177.447 177.300 0.040 0.000 1.266 15 P CA -0.253 62.880 63.100 0.054 0.000 0.793 15 P CB 0.520 32.244 31.700 0.039 0.000 1.074 16 G N 0.490 109.309 108.800 0.032 0.000 2.588 16 G HA2 0.082 4.043 3.960 0.001 0.000 0.281 16 G HA3 0.082 4.043 3.960 0.001 0.000 0.281 16 G C 0.958 175.869 174.900 0.017 0.000 1.236 16 G CA -0.353 44.762 45.100 0.025 0.000 0.969 16 G HN 0.399 nan 8.290 nan 0.000 0.504 17 K N -0.062 120.347 120.400 0.014 0.000 2.015 17 K HA -0.152 4.168 4.320 0.001 0.000 0.216 17 K C 2.484 179.083 176.600 -0.002 0.000 1.052 17 K CA 1.578 57.869 56.287 0.007 0.000 0.937 17 K CB -0.205 32.300 32.500 0.008 0.000 0.719 17 K HN 0.562 nan 8.250 nan 0.000 0.446 18 R N -0.376 120.121 120.500 -0.005 0.000 2.254 18 R HA 0.040 4.380 4.340 0.001 0.000 0.195 18 R C 0.522 176.800 176.300 -0.036 0.000 0.957 18 R CA 0.410 56.492 56.100 -0.031 0.000 1.024 18 R CB -0.185 30.089 30.300 -0.044 0.000 0.952 18 R HN 0.246 nan 8.270 nan 0.000 0.484 19 N N 1.289 119.985 118.700 -0.006 0.000 2.756 19 N HA -0.172 4.569 4.740 0.001 0.000 0.248 19 N C -1.514 174.001 175.510 0.009 0.000 1.062 19 N CA 0.893 53.947 53.050 0.007 0.000 0.696 19 N CB -0.723 37.764 38.487 -0.000 0.000 0.946 19 N HN 0.287 nan 8.380 nan 0.000 0.548 20 K N -0.113 120.308 120.400 0.035 0.000 2.512 20 K HA 0.382 4.703 4.320 0.001 0.000 0.263 20 K C 1.085 177.800 176.600 0.192 0.000 0.966 20 K CA -0.681 55.672 56.287 0.111 0.000 0.851 20 K CB 1.191 33.666 32.500 -0.042 0.000 1.395 20 K HN 0.052 nan 8.250 nan 0.000 0.440 21 I N 1.322 122.065 120.570 0.289 0.000 2.315 21 I HA -0.281 3.890 4.170 0.001 0.000 0.251 21 I C 1.698 177.917 176.117 0.170 0.000 1.125 21 I CA 2.031 63.435 61.300 0.174 0.000 1.392 21 I CB 0.101 38.175 38.000 0.123 0.000 1.065 21 I HN 0.826 nan 8.210 nan 0.000 0.424 22 T N -2.742 111.980 114.554 0.280 0.000 3.139 22 T HA -0.129 4.222 4.350 0.001 0.000 0.267 22 T C 1.368 176.149 174.700 0.135 0.000 1.164 22 T CA 0.862 63.093 62.100 0.218 0.000 1.075 22 T CB -0.549 68.501 68.868 0.303 0.000 0.904 22 T HN 0.355 nan 8.240 nan 0.000 0.540 23 D N 1.163 121.627 120.400 0.107 0.000 2.310 23 D HA 0.013 4.654 4.640 0.001 0.000 0.212 23 D C 0.326 176.664 176.300 0.063 0.000 0.965 23 D CA 0.366 54.407 54.000 0.068 0.000 0.879 23 D CB -0.005 40.825 40.800 0.051 0.000 0.921 23 D HN 0.315 nan 8.370 nan 0.000 0.510 24 V N 2.913 122.869 119.914 0.070 0.000 2.370 24 V HA -0.017 4.104 4.120 0.001 0.000 0.257 24 V C 0.741 176.889 176.094 0.090 0.000 1.064 24 V CA -0.900 61.439 62.300 0.065 0.000 0.975 24 V CB 0.835 32.681 31.823 0.039 0.000 1.067 24 V HN -0.020 nan 8.190 nan 0.000 0.485 25 K N 4.099 124.547 120.400 0.080 0.000 2.472 25 K HA -0.102 4.219 4.320 0.001 0.000 0.269 25 K C 1.285 177.948 176.600 0.106 0.000 1.056 25 K CA 1.478 57.814 56.287 0.082 0.000 1.158 25 K CB -0.245 32.295 32.500 0.066 0.000 0.821 25 K HN 1.160 nan 8.250 nan 0.000 0.486 26 G N 2.506 111.369 108.800 0.105 0.000 2.258 26 G HA2 -0.272 3.689 3.960 0.001 0.000 0.233 26 G HA3 -0.272 3.689 3.960 0.001 0.000 0.233 26 G C 0.012 174.992 174.900 0.134 0.000 1.006 26 G CA 0.050 45.226 45.100 0.127 0.000 0.620 26 G HN 0.582 nan 8.290 nan 0.000 0.511 27 V N 1.863 121.863 119.914 0.143 0.000 2.572 27 V HA 0.474 4.595 4.120 0.001 0.000 0.291 27 V C 0.528 176.675 176.094 0.087 0.000 1.039 27 V CA 0.569 62.952 62.300 0.139 0.000 1.055 27 V CB 1.211 33.143 31.823 0.180 0.000 0.969 27 V HN 0.422 nan 8.190 nan 0.000 0.482 28 K N 3.447 123.864 120.400 0.028 0.000 2.426 28 K HA 0.800 5.121 4.320 0.001 0.000 0.251 28 K C -1.579 174.945 176.600 -0.125 0.000 0.941 28 K CA -0.757 55.523 56.287 -0.011 0.000 0.808 28 K CB 2.687 35.182 32.500 -0.008 0.000 1.265 28 K HN 0.393 nan 8.250 nan 0.000 0.432 29 V N 1.026 120.817 119.914 -0.205 0.000 2.656 29 V HA 0.704 4.825 4.120 0.001 0.000 0.307 29 V C -0.116 175.746 176.094 -0.385 0.000 1.051 29 V CA -0.791 61.246 62.300 -0.439 0.000 0.893 29 V CB 1.916 33.112 31.823 -1.044 0.000 0.999 29 V HN 0.944 nan 8.190 nan 0.000 0.426 30 G N 2.177 110.727 108.800 -0.416 0.000 2.571 30 G HA2 0.749 4.710 3.960 0.001 0.000 0.304 30 G HA3 0.749 4.710 3.960 0.001 0.000 0.304 30 G C -1.466 173.203 174.900 -0.386 0.000 1.314 30 G CA -0.415 44.484 45.100 -0.335 0.000 0.975 30 G HN 0.619 nan 8.290 nan 0.000 0.485 31 H N -0.470 118.588 119.070 -0.020 0.000 2.797 31 H HA 0.695 5.252 4.556 0.001 0.000 0.372 31 H C -1.047 174.267 175.328 -0.024 0.000 1.168 31 H CA -0.738 55.299 56.048 -0.018 0.000 1.163 31 H CB 2.460 32.228 29.762 0.010 0.000 1.778 31 H HN 0.304 nan 8.280 nan 0.000 0.551 32 V N 2.229 122.210 119.914 0.112 0.000 2.532 32 V HA 0.179 4.300 4.120 0.001 0.000 0.294 32 V C -0.334 175.738 176.094 -0.036 0.000 1.036 32 V CA -0.577 61.725 62.300 0.004 0.000 0.876 32 V CB 1.802 33.605 31.823 -0.034 0.000 1.012 32 V HN 0.800 nan 8.190 nan 0.000 0.432 33 T N 6.755 121.279 114.554 -0.049 0.000 2.795 33 T HA 0.672 5.023 4.350 0.001 0.000 0.282 33 T C -0.329 174.315 174.700 -0.093 0.000 0.980 33 T CA -0.291 61.772 62.100 -0.063 0.000 1.012 33 T CB 0.976 69.818 68.868 -0.043 0.000 0.936 33 T HN 0.373 nan 8.240 nan 0.000 0.457 34 L N 4.795 125.965 121.223 -0.088 0.000 2.324 34 L HA 0.585 4.925 4.340 0.001 0.000 0.274 34 L C -0.653 176.179 176.870 -0.065 0.000 1.012 34 L CA -0.537 54.248 54.840 -0.091 0.000 0.859 34 L CB 0.710 42.715 42.059 -0.091 0.000 1.224 34 L HN 0.499 nan 8.230 nan 0.000 0.429 35 I N 4.168 124.700 120.570 -0.063 0.000 2.466 35 I HA 0.533 4.704 4.170 0.001 0.000 0.289 35 I C -0.447 175.631 176.117 -0.065 0.000 1.026 35 I CA -0.537 60.728 61.300 -0.058 0.000 1.078 35 I CB 2.134 40.109 38.000 -0.042 0.000 1.249 35 I HN 0.522 nan 8.210 nan 0.000 0.429 36 K N 4.879 125.231 120.400 -0.079 0.000 2.589 36 K HA 0.563 4.884 4.320 0.001 0.000 0.265 36 K C -0.506 176.042 176.600 -0.086 0.000 0.935 36 K CA 0.079 56.318 56.287 -0.080 0.000 0.850 36 K CB 2.219 34.663 32.500 -0.094 0.000 1.372 36 K HN 0.857 nan 8.250 nan 0.000 0.420 37 G N 2.513 111.274 108.800 -0.066 0.000 2.828 37 G HA2 -0.185 3.776 3.960 0.001 0.000 0.463 37 G HA3 -0.185 3.776 3.960 0.001 0.000 0.463 37 G C -1.181 173.685 174.900 -0.056 0.000 1.394 37 G CA 0.247 45.310 45.100 -0.061 0.000 0.862 37 G HN 0.840 nan 8.290 nan 0.000 0.540 38 K N -1.026 119.342 120.400 -0.053 0.000 2.711 38 K HA 0.617 4.937 4.320 0.001 0.000 0.294 38 K C 0.459 177.026 176.600 -0.054 0.000 1.037 38 K CA 0.574 56.830 56.287 -0.052 0.000 0.858 38 K CB 1.042 33.518 32.500 -0.041 0.000 1.521 38 K HN 2.888 nan 8.250 nan 0.000 0.386 39 G N 1.841 110.605 108.800 -0.059 0.000 2.545 39 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 39 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 39 G C -1.038 173.812 174.900 -0.084 0.000 1.314 39 G CA 0.016 45.079 45.100 -0.061 0.000 0.906 39 G HN 0.735 nan 8.290 nan 0.000 0.563 40 K N -0.442 119.913 120.400 -0.075 0.000 2.440 40 K HA 0.312 4.633 4.320 0.001 0.000 0.270 40 K C 0.530 177.078 176.600 -0.087 0.000 0.980 40 K CA -0.387 55.847 56.287 -0.087 0.000 0.953 40 K CB 0.295 32.758 32.500 -0.061 0.000 0.925 40 K HN 0.844 nan 8.250 nan 0.000 0.497 41 L N 4.667 125.829 121.223 -0.102 0.000 2.380 41 L HA 0.220 4.560 4.340 0.001 0.000 0.273 41 L C -0.764 176.081 176.870 -0.042 0.000 1.138 41 L CA 0.304 55.096 54.840 -0.079 0.000 0.832 41 L CB 0.608 42.610 42.059 -0.094 0.000 1.124 41 L HN 0.488 nan 8.230 nan 0.000 0.454 42 I N 7.394 127.952 120.570 -0.020 0.000 2.623 42 I HA 0.263 4.434 4.170 0.001 0.000 0.275 42 I C -2.246 173.888 176.117 0.028 0.000 1.108 42 I CA -2.120 59.180 61.300 -0.001 0.000 1.120 42 I CB 0.852 38.851 38.000 -0.002 0.000 1.249 42 I HN 0.487 nan 8.210 nan 0.000 0.500 43 P HA -0.043 nan 4.420 nan 0.000 0.261 43 P C 0.997 178.323 177.300 0.044 0.000 1.165 43 P CA 1.194 64.314 63.100 0.034 0.000 0.759 43 P CB 0.616 32.324 31.700 0.012 0.000 0.772 44 G N 2.337 111.168 108.800 0.053 0.000 2.184 44 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 44 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 44 G C 0.919 175.918 174.900 0.165 0.000 0.975 44 G CA 0.706 45.818 45.100 0.020 0.000 0.642 44 G HN 0.650 nan 8.290 nan 0.000 0.536 45 K N -0.136 120.392 120.400 0.214 0.000 2.412 45 K HA 0.497 4.818 4.320 0.001 0.000 0.201 45 K C 1.093 177.733 176.600 0.067 0.000 1.275 45 K CA 1.964 58.357 56.287 0.177 0.000 0.910 45 K CB 0.687 33.227 32.500 0.066 0.000 1.346 45 K HN 1.479 nan 8.250 nan 0.000 0.490 46 G N 0.873 109.699 108.800 0.042 0.000 2.352 46 G HA2 0.111 4.072 3.960 0.001 0.000 0.283 46 G HA3 0.111 4.072 3.960 0.001 0.000 0.283 46 G C -3.122 171.751 174.900 -0.045 0.000 1.308 46 G CA -0.980 44.073 45.100 -0.079 0.000 0.892 46 G HN -0.107 nan 8.290 nan 0.000 0.504 47 P HA 0.379 nan 4.420 nan 0.000 0.268 47 P C -0.180 177.044 177.300 -0.127 0.000 1.208 47 P CA -0.237 62.803 63.100 -0.100 0.000 0.777 47 P CB 0.947 32.598 31.700 -0.081 0.000 0.875 48 V N 5.121 124.926 119.914 -0.182 0.000 2.394 48 V HA 0.419 4.539 4.120 0.001 0.000 0.282 48 V C 0.533 176.575 176.094 -0.087 0.000 1.031 48 V CA -0.131 62.048 62.300 -0.202 0.000 0.881 48 V CB 0.872 32.492 31.823 -0.338 0.000 0.982 48 V HN 0.446 nan 8.190 nan 0.000 0.451 49 R N 2.867 123.350 120.500 -0.029 0.000 2.818 49 R HA 0.547 4.888 4.340 0.001 0.000 0.258 49 R C -0.437 175.874 176.300 0.018 0.000 1.797 49 R CA -0.134 55.962 56.100 -0.007 0.000 1.532 49 R CB 1.461 31.765 30.300 0.007 0.000 1.413 49 R HN 0.825 nan 8.270 nan 0.000 0.622 50 T N -1.721 112.841 114.554 0.013 0.000 2.637 50 T HA 0.812 5.163 4.350 0.001 0.000 0.303 50 T C -0.799 173.904 174.700 0.005 0.000 1.288 50 T CA 0.234 62.350 62.100 0.027 0.000 1.040 50 T CB 1.872 70.779 68.868 0.065 0.000 1.644 50 T HN 0.556 nan 8.240 nan 0.000 0.480 51 G N -0.438 108.372 108.800 0.017 0.000 2.360 51 G HA2 0.492 4.453 3.960 0.001 0.000 0.276 51 G HA3 0.492 4.453 3.960 0.001 0.000 0.276 51 G C -2.101 172.816 174.900 0.027 0.000 1.256 51 G CA 0.225 45.324 45.100 -0.002 0.000 0.890 51 G HN 1.146 nan 8.290 nan 0.000 0.486 52 V N -0.017 119.916 119.914 0.032 0.000 2.808 52 V HA 0.744 4.865 4.120 0.001 0.000 0.308 52 V C -0.482 175.665 176.094 0.088 0.000 1.099 52 V CA -0.569 61.763 62.300 0.053 0.000 0.920 52 V CB 1.950 33.806 31.823 0.056 0.000 1.014 52 V HN 0.946 nan 8.190 nan 0.000 0.425 53 T N 3.360 117.967 114.554 0.089 0.000 2.841 53 T HA 0.813 5.164 4.350 0.001 0.000 0.283 53 T C -0.352 174.341 174.700 -0.013 0.000 1.000 53 T CA -0.343 61.834 62.100 0.128 0.000 0.977 53 T CB 1.780 70.775 68.868 0.211 0.000 0.979 53 T HN 1.034 nan 8.240 nan 0.000 0.446 54 A N 2.927 125.686 122.820 -0.102 0.000 2.356 54 A HA 0.824 5.145 4.320 0.001 0.000 0.310 54 A C -1.117 176.358 177.584 -0.183 0.000 1.075 54 A CA -0.655 51.300 52.037 -0.137 0.000 0.746 54 A CB 0.483 19.388 19.000 -0.158 0.000 1.221 54 A HN 0.701 nan 8.150 nan 0.000 0.443 55 I N 2.429 122.907 120.570 -0.153 0.000 2.389 55 I HA 0.382 4.552 4.170 0.001 0.000 0.288 55 I C -0.904 175.117 176.117 -0.159 0.000 0.999 55 I CA -0.222 60.990 61.300 -0.146 0.000 1.129 55 I CB 1.580 39.536 38.000 -0.073 0.000 1.288 55 I HN 0.393 nan 8.210 nan 0.000 0.444 56 L N 9.474 130.607 121.223 -0.150 0.000 2.265 56 L HA 0.468 4.809 4.340 0.001 0.000 0.289 56 L C -1.539 175.228 176.870 -0.172 0.000 1.033 56 L CA -1.510 53.221 54.840 -0.182 0.000 0.814 56 L CB 0.999 42.972 42.059 -0.142 0.000 1.203 56 L HN 0.336 nan 8.230 nan 0.000 0.423 57 P HA -0.132 nan 4.420 nan 0.000 0.216 57 P C -0.786 176.518 177.300 0.007 0.000 1.150 57 P CA 1.459 64.356 63.100 -0.339 0.000 0.843 57 P CB 0.172 31.494 31.700 -0.629 0.000 0.787 58 H N -4.965 114.097 119.070 -0.014 0.000 2.948 58 H HA 0.293 4.849 4.556 0.001 0.000 0.315 58 H C 0.313 175.653 175.328 0.021 0.000 1.360 58 H CA -0.979 55.086 56.048 0.029 0.000 1.125 58 H CB -0.121 29.663 29.762 0.037 0.000 1.844 58 H HN -0.119 nan 8.280 nan 0.000 0.529 59 E N 0.299 120.667 120.200 0.281 0.000 2.511 59 E HA 0.151 4.502 4.350 0.001 0.000 0.196 59 E C 0.649 177.395 176.600 0.242 0.000 1.066 59 E CA 0.302 56.813 56.400 0.186 0.000 0.871 59 E CB 0.203 29.975 29.700 0.121 0.000 0.863 59 E HN 0.603 nan 8.360 nan 0.000 0.520 60 G N 1.511 110.629 108.800 0.530 0.000 2.714 60 G HA2 0.022 3.982 3.960 0.001 0.000 0.197 60 G HA3 0.022 3.982 3.960 0.001 0.000 0.197 60 G C -0.463 174.611 174.900 0.290 0.000 1.449 60 G CA -0.648 44.663 45.100 0.353 0.000 1.065 60 G HN 0.114 nan 8.290 nan 0.000 0.575 61 N N 0.812 119.682 118.700 0.282 0.000 2.420 61 N HA 0.084 4.825 4.740 0.001 0.000 0.249 61 N C 1.445 177.068 175.510 0.189 0.000 1.033 61 N CA -0.552 52.601 53.050 0.172 0.000 0.944 61 N CB 0.888 39.449 38.487 0.124 0.000 1.113 61 N HN 0.148 nan 8.380 nan 0.000 0.502 62 I N 3.398 123.993 120.570 0.040 0.000 2.286 62 I HA -0.236 3.935 4.170 0.001 0.000 0.248 62 I C 1.773 177.924 176.117 0.056 0.000 1.115 62 I CA 1.032 62.307 61.300 -0.042 0.000 1.392 62 I CB -1.337 36.580 38.000 -0.137 0.000 1.065 62 I HN 0.573 nan 8.210 nan 0.000 0.418 63 Y N 2.332 122.596 120.300 -0.061 0.000 2.200 63 Y HA -0.175 4.375 4.550 0.001 0.000 0.290 63 Y C 2.486 178.326 175.900 -0.098 0.000 1.137 63 Y CA 1.691 59.724 58.100 -0.112 0.000 1.163 63 Y CB -0.005 38.352 38.460 -0.172 0.000 0.988 63 Y HN -0.048 nan 8.280 nan 0.000 0.518 64 K N 0.504 120.926 120.400 0.037 0.000 2.103 64 K HA -0.014 4.307 4.320 0.001 0.000 0.204 64 K C -0.012 176.617 176.600 0.047 0.000 1.052 64 K CA 1.024 57.329 56.287 0.030 0.000 0.945 64 K CB -0.107 32.474 32.500 0.134 0.000 0.722 64 K HN 0.395 nan 8.250 nan 0.000 0.443 65 E N 1.855 122.113 120.200 0.096 0.000 2.256 65 E HA 0.161 4.511 4.350 0.001 0.000 0.243 65 E C -0.752 175.945 176.600 0.163 0.000 0.925 65 E CA -0.174 56.294 56.400 0.114 0.000 0.748 65 E CB 1.172 30.933 29.700 0.101 0.000 1.206 65 E HN 0.086 nan 8.360 nan 0.000 0.428 66 K N 0.640 121.075 120.400 0.059 0.000 2.090 66 K HA 0.454 4.775 4.320 0.001 0.000 0.250 66 K C 0.237 176.874 176.600 0.061 0.000 1.004 66 K CA -0.688 55.618 56.287 0.032 0.000 0.919 66 K CB 1.341 33.827 32.500 -0.024 0.000 1.045 66 K HN 0.200 nan 8.250 nan 0.000 0.471 67 V N -0.889 119.050 119.914 0.042 0.000 2.680 67 V HA 0.431 4.552 4.120 0.001 0.000 0.309 67 V C -0.266 175.872 176.094 0.072 0.000 1.052 67 V CA -1.278 61.071 62.300 0.080 0.000 0.908 67 V CB 1.077 32.973 31.823 0.121 0.000 1.001 67 V HN 0.589 nan 8.190 nan 0.000 0.431 68 L N 3.489 124.765 121.223 0.088 0.000 2.483 68 L HA 0.614 4.955 4.340 0.001 0.000 0.276 68 L C 0.629 177.572 176.870 0.122 0.000 1.213 68 L CA 0.894 55.784 54.840 0.082 0.000 0.843 68 L CB 0.669 42.770 42.059 0.070 0.000 1.107 68 L HN 1.093 nan 8.230 nan 0.000 0.487 69 A N 1.754 124.637 122.820 0.105 0.000 2.606 69 A HA 0.859 5.180 4.320 0.001 0.000 0.293 69 A C -0.493 177.160 177.584 0.115 0.000 1.082 69 A CA 0.042 52.158 52.037 0.131 0.000 0.685 69 A CB 1.763 20.826 19.000 0.105 0.000 1.284 69 A HN 0.749 nan 8.150 nan 0.000 0.408 70 G N -1.118 107.760 108.800 0.129 0.000 2.798 70 G HA2 1.001 4.962 3.960 0.001 0.000 0.286 70 G HA3 1.001 4.962 3.960 0.001 0.000 0.286 70 G C -0.700 174.299 174.900 0.165 0.000 1.389 70 G CA -0.085 45.117 45.100 0.169 0.000 0.894 70 G HN 2.226 nan 8.290 nan 0.000 0.488 71 A N -1.068 121.937 122.820 0.309 0.000 2.599 71 A HA 0.711 5.032 4.320 0.001 0.000 0.294 71 A C -2.220 175.730 177.584 0.610 0.000 1.055 71 A CA -0.525 51.699 52.037 0.311 0.000 0.683 71 A CB 1.407 20.400 19.000 -0.011 0.000 1.278 71 A HN 1.873 nan 8.150 nan 0.000 0.412 72 F N 1.270 121.381 119.950 0.268 0.000 2.581 72 F HA 0.649 5.177 4.527 0.001 0.000 0.311 72 F C -1.418 174.497 175.800 0.191 0.000 1.113 72 F CA -0.808 57.332 58.000 0.233 0.000 0.935 72 F CB 2.117 41.170 39.000 0.088 0.000 1.232 72 F HN 0.427 nan 8.300 nan 0.000 0.445 73 V N 8.427 127.925 119.914 -0.693 0.000 2.311 73 V HA 0.141 4.262 4.120 0.001 0.000 0.275 73 V C 0.782 176.231 176.094 -1.076 0.000 1.022 73 V CA -0.417 61.535 62.300 -0.581 0.000 0.830 73 V CB 0.942 32.669 31.823 -0.159 0.000 1.012 73 V HN 1.010 nan 8.190 nan 0.000 0.452 74 M N 4.796 123.911 119.600 -0.808 0.000 2.098 74 M HA 0.102 4.583 4.480 0.001 0.000 0.262 74 M C 0.719 176.885 176.300 -0.224 0.000 1.072 74 M CA 1.743 56.772 55.300 -0.451 0.000 1.133 74 M CB -0.273 32.264 32.600 -0.105 0.000 1.344 74 M HN 0.642 nan 8.290 nan 0.000 0.414 75 N N -0.479 118.129 118.700 -0.153 0.000 2.461 75 N HA 0.456 5.197 4.740 0.001 0.000 0.284 75 N C -0.061 175.437 175.510 -0.020 0.000 1.049 75 N CA 0.045 53.062 53.050 -0.055 0.000 0.889 75 N CB 1.414 39.896 38.487 -0.008 0.000 1.365 75 N HN 0.253 nan 8.380 nan 0.000 0.499 76 G N 1.912 110.710 108.800 -0.003 0.000 3.295 76 G HA2 -0.081 3.879 3.960 0.001 0.000 0.231 76 G HA3 -0.081 3.879 3.960 0.001 0.000 0.231 76 G C -0.223 174.702 174.900 0.042 0.000 1.277 76 G CA 0.033 45.140 45.100 0.011 0.000 1.013 76 G HN 0.644 nan 8.290 nan 0.000 0.509 77 Y N 1.754 122.048 120.300 -0.011 0.000 2.830 77 Y HA 0.481 5.032 4.550 0.001 0.000 0.371 77 Y C 0.554 176.455 175.900 0.002 0.000 1.246 77 Y CA -0.352 57.750 58.100 0.004 0.000 1.890 77 Y CB -0.204 38.266 38.460 0.016 0.000 1.995 77 Y HN 0.134 nan 8.280 nan 0.000 0.430 78 S N 1.567 117.241 115.700 -0.043 0.000 2.618 78 S HA 0.568 5.039 4.470 0.001 0.000 0.277 78 S C -0.975 173.583 174.600 -0.070 0.000 1.138 78 S CA -0.911 57.275 58.200 -0.024 0.000 0.844 78 S CB 1.145 64.346 63.200 0.001 0.000 1.127 78 S HN 0.283 nan 8.310 nan 0.000 0.474 79 K N 2.627 122.997 120.400 -0.050 0.000 3.122 79 K HA 0.388 4.709 4.320 0.001 0.000 0.193 79 K C -2.584 173.990 176.600 -0.044 0.000 1.141 79 K CA -1.720 54.535 56.287 -0.054 0.000 0.975 79 K CB 0.847 33.316 32.500 -0.052 0.000 1.173 79 K HN 0.381 nan 8.250 nan 0.000 0.546 80 P HA 0.134 nan 4.420 nan 0.000 0.274 80 P C -0.448 176.810 177.300 -0.069 0.000 1.231 80 P CA -0.393 62.669 63.100 -0.063 0.000 0.790 80 P CB 1.442 33.091 31.700 -0.085 0.000 0.951 81 V N 1.423 121.293 119.914 -0.074 0.000 2.448 81 V HA 0.568 4.689 4.120 0.001 0.000 0.295 81 V C 1.133 177.172 176.094 -0.093 0.000 1.025 81 V CA 0.559 62.817 62.300 -0.070 0.000 0.859 81 V CB 0.650 32.443 31.823 -0.051 0.000 0.988 81 V HN 0.991 nan 8.190 nan 0.000 0.431 82 G N 3.591 112.332 108.800 -0.097 0.000 2.159 82 G HA2 -0.205 3.756 3.960 0.001 0.000 0.227 82 G HA3 -0.205 3.756 3.960 0.001 0.000 0.227 82 G C 0.568 175.351 174.900 -0.194 0.000 0.986 82 G CA 0.335 45.367 45.100 -0.114 0.000 0.651 82 G HN 0.594 nan 8.290 nan 0.000 0.523 83 L N -0.339 120.713 121.223 -0.286 0.000 2.156 83 L HA 0.087 4.428 4.340 0.001 0.000 0.208 83 L C 2.808 179.375 176.870 -0.505 0.000 1.095 83 L CA 0.973 55.455 54.840 -0.597 0.000 0.770 83 L CB -0.410 41.121 42.059 -0.881 0.000 0.914 83 L HN 0.281 nan 8.230 nan 0.000 0.439 84 I N 0.079 120.565 120.570 -0.141 0.000 2.163 84 I HA -0.345 3.825 4.170 0.001 0.000 0.243 84 I C 2.679 178.850 176.117 0.089 0.000 1.085 84 I CA 1.551 62.917 61.300 0.111 0.000 1.347 84 I CB -0.464 37.600 38.000 0.107 0.000 1.044 84 I HN 0.290 nan 8.210 nan 0.000 0.408 85 Q N 0.069 119.873 119.800 0.005 0.000 2.187 85 Q HA -0.142 4.199 4.340 0.001 0.000 0.199 85 Q C 2.354 178.357 176.000 0.005 0.000 0.957 85 Q CA 0.952 56.767 55.803 0.019 0.000 0.857 85 Q CB -0.068 28.672 28.738 0.004 0.000 0.929 85 Q HN 0.553 nan 8.270 nan 0.000 0.453 86 L N -0.346 120.828 121.223 -0.082 0.000 2.012 86 L HA -0.210 4.131 4.340 0.001 0.000 0.210 86 L C 1.852 178.724 176.870 0.003 0.000 1.073 86 L CA 1.352 56.126 54.840 -0.110 0.000 0.748 86 L CB -0.293 41.600 42.059 -0.276 0.000 0.891 86 L HN 0.455 nan 8.230 nan 0.000 0.431 87 W N 0.235 121.548 121.300 0.021 0.000 2.388 87 W HA -0.168 4.493 4.660 0.001 0.000 0.294 87 W C 2.597 179.126 176.519 0.017 0.000 1.212 87 W CA 1.297 58.656 57.345 0.023 0.000 1.271 87 W CB -0.716 28.757 29.460 0.022 0.000 1.126 87 W HN 0.334 nan 8.180 nan 0.000 0.535 88 E N 0.438 120.782 120.200 0.239 0.000 2.047 88 E HA -0.137 4.214 4.350 0.001 0.000 0.191 88 E C 2.102 178.757 176.600 0.091 0.000 0.987 88 E CA 1.522 58.005 56.400 0.139 0.000 0.799 88 E CB -0.629 29.133 29.700 0.104 0.000 0.752 88 E HN 0.174 nan 8.360 nan 0.000 0.449 89 L N -1.394 119.871 121.223 0.071 0.000 2.554 89 L HA 0.321 4.662 4.340 0.001 0.000 0.225 89 L C 1.289 178.186 176.870 0.046 0.000 1.104 89 L CA 0.243 55.108 54.840 0.042 0.000 0.866 89 L CB 0.147 42.217 42.059 0.019 0.000 1.047 89 L HN 0.404 nan 8.230 nan 0.000 0.468 90 G N 1.588 110.431 108.800 0.071 0.000 2.198 90 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 90 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 90 G C 0.256 175.185 174.900 0.048 0.000 1.025 90 G CA 0.591 45.736 45.100 0.075 0.000 0.769 90 G HN 0.435 nan 8.290 nan 0.000 0.507 91 T N -2.480 112.088 114.554 0.023 0.000 2.883 91 T HA 0.770 5.120 4.350 0.001 0.000 0.296 91 T C -0.437 174.249 174.700 -0.024 0.000 1.117 91 T CA -0.997 61.107 62.100 0.006 0.000 1.006 91 T CB 2.748 71.614 68.868 -0.005 0.000 1.191 91 T HN 0.546 nan 8.240 nan 0.000 0.508 92 I N 1.565 122.109 120.570 -0.044 0.000 2.436 92 I HA 0.350 4.521 4.170 0.001 0.000 0.289 92 I C 0.481 176.550 176.117 -0.080 0.000 1.010 92 I CA -0.747 60.502 61.300 -0.086 0.000 1.098 92 I CB 2.113 40.019 38.000 -0.158 0.000 1.266 92 I HN 1.001 nan 8.210 nan 0.000 0.434 93 E N 3.719 123.891 120.200 -0.047 0.000 2.734 93 E HA 0.220 4.571 4.350 0.001 0.000 0.211 93 E C -0.283 176.344 176.600 0.046 0.000 0.991 93 E CA -0.340 56.058 56.400 -0.003 0.000 1.065 93 E CB 0.724 30.437 29.700 0.021 0.000 1.047 93 E HN 0.632 nan 8.360 nan 0.000 0.470 94 T N -2.080 112.454 114.554 -0.033 0.000 2.802 94 T HA 0.424 4.774 4.350 0.001 0.000 0.311 94 T C -3.106 171.536 174.700 -0.096 0.000 1.405 94 T CA -1.881 60.205 62.100 -0.024 0.000 1.016 94 T CB 1.721 70.585 68.868 -0.006 0.000 1.352 94 T HN -0.191 nan 8.240 nan 0.000 0.498 95 P HA 0.407 nan 4.420 nan 0.000 0.272 95 P C -0.529 176.690 177.300 -0.135 0.000 1.230 95 P CA -0.494 62.519 63.100 -0.144 0.000 0.788 95 P CB 0.519 32.128 31.700 -0.151 0.000 0.949 96 I N 2.101 122.579 120.570 -0.153 0.000 2.315 96 I HA 0.264 4.435 4.170 0.001 0.000 0.291 96 I C 0.409 176.472 176.117 -0.089 0.000 1.006 96 I CA -0.551 60.680 61.300 -0.114 0.000 1.265 96 I CB 0.521 38.460 38.000 -0.102 0.000 1.387 96 I HN 0.046 nan 8.210 nan 0.000 0.475 97 I N 7.394 127.923 120.570 -0.068 0.000 2.441 97 I HA 0.487 4.658 4.170 0.001 0.000 0.295 97 I C -0.170 175.930 176.117 -0.028 0.000 0.994 97 I CA -0.599 60.671 61.300 -0.050 0.000 1.144 97 I CB 1.643 39.616 38.000 -0.044 0.000 1.314 97 I HN 0.415 nan 8.210 nan 0.000 0.445 98 L N 4.774 125.990 121.223 -0.012 0.000 2.362 98 L HA 0.779 5.120 4.340 0.001 0.000 0.271 98 L C 0.129 177.010 176.870 0.018 0.000 1.002 98 L CA -0.226 54.617 54.840 0.005 0.000 0.818 98 L CB 2.293 44.362 42.059 0.016 0.000 1.298 98 L HN 0.666 nan 8.230 nan 0.000 0.420 99 T N 0.112 114.678 114.554 0.021 0.000 2.663 99 T HA 0.234 4.585 4.350 0.001 0.000 0.302 99 T C -1.734 172.986 174.700 0.033 0.000 1.523 99 T CA -0.664 61.454 62.100 0.030 0.000 1.011 99 T CB 1.219 70.107 68.868 0.032 0.000 1.841 99 T HN 0.813 nan 8.240 nan 0.000 0.462 100 N N 0.133 118.856 118.700 0.039 0.000 2.515 100 N HA 0.315 5.056 4.740 0.001 0.000 0.279 100 N C 1.117 176.647 175.510 0.033 0.000 1.164 100 N CA 0.345 53.420 53.050 0.043 0.000 0.982 100 N CB 0.540 39.059 38.487 0.053 0.000 1.170 100 N HN 0.502 nan 8.380 nan 0.000 0.474 101 T N 0.763 115.339 114.554 0.037 0.000 2.680 101 T HA -0.171 4.180 4.350 0.001 0.000 0.268 101 T C 1.211 175.920 174.700 0.014 0.000 1.033 101 T CA 1.452 63.568 62.100 0.027 0.000 1.152 101 T CB -0.307 68.585 68.868 0.040 0.000 0.859 101 T HN 0.355 nan 8.240 nan 0.000 0.452 102 L N 0.583 121.816 121.223 0.017 0.000 2.591 102 L HA 0.251 4.592 4.340 0.001 0.000 0.228 102 L C 1.930 178.798 176.870 -0.003 0.000 1.133 102 L CA 0.889 55.731 54.840 0.004 0.000 0.880 102 L CB -0.139 41.922 42.059 0.003 0.000 1.033 102 L HN 0.082 nan 8.230 nan 0.000 0.450 103 S N -0.854 114.849 115.700 0.005 0.000 2.568 103 S HA 0.190 4.661 4.470 0.001 0.000 0.232 103 S C 1.831 176.431 174.600 0.000 0.000 0.975 103 S CA -0.234 57.969 58.200 0.004 0.000 0.949 103 S CB 0.056 63.271 63.200 0.024 0.000 0.829 103 S HN 0.457 nan 8.310 nan 0.000 0.479 104 I N -0.191 120.376 120.570 -0.005 0.000 2.286 104 I HA 0.003 4.174 4.170 0.001 0.000 0.248 104 I C 2.288 178.395 176.117 -0.016 0.000 1.115 104 I CA 1.481 62.774 61.300 -0.011 0.000 1.392 104 I CB -1.118 36.872 38.000 -0.017 0.000 1.065 104 I HN 0.244 nan 8.210 nan 0.000 0.418 105 G N 1.396 110.185 108.800 -0.018 0.000 2.459 105 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 105 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 105 G C 1.591 176.478 174.900 -0.022 0.000 1.183 105 G CA 1.606 46.694 45.100 -0.022 0.000 0.776 105 G HN 0.450 nan 8.290 nan 0.000 0.552 106 T N 1.746 116.288 114.554 -0.021 0.000 2.788 106 T HA 0.040 4.391 4.350 0.001 0.000 0.268 106 T C 2.773 177.462 174.700 -0.018 0.000 1.044 106 T CA 1.457 63.542 62.100 -0.024 0.000 1.139 106 T CB -0.357 68.497 68.868 -0.023 0.000 0.867 106 T HN 0.385 nan 8.240 nan 0.000 0.454 107 A N 1.202 124.016 122.820 -0.010 0.000 1.877 107 A HA -0.051 4.269 4.320 0.001 0.000 0.216 107 A C 2.611 180.185 177.584 -0.015 0.000 1.186 107 A CA 1.406 53.439 52.037 -0.008 0.000 0.620 107 A CB -1.103 17.893 19.000 -0.006 0.000 0.822 107 A HN 0.349 nan 8.150 nan 0.000 0.443 108 V N 0.387 120.289 119.914 -0.020 0.000 2.287 108 V HA -0.253 3.868 4.120 0.001 0.000 0.248 108 V C 2.598 178.679 176.094 -0.021 0.000 1.053 108 V CA 2.209 64.495 62.300 -0.023 0.000 1.027 108 V CB -0.782 31.026 31.823 -0.026 0.000 0.646 108 V HN 0.541 nan 8.190 nan 0.000 0.447 109 E N 0.559 120.746 120.200 -0.023 0.000 2.058 109 E HA -0.206 4.144 4.350 0.001 0.000 0.194 109 E C 2.350 178.939 176.600 -0.018 0.000 0.997 109 E CA 1.712 58.097 56.400 -0.024 0.000 0.801 109 E CB -0.769 28.914 29.700 -0.029 0.000 0.746 109 E HN 0.631 nan 8.360 nan 0.000 0.450 110 G N 1.260 110.051 108.800 -0.016 0.000 2.422 110 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 110 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 110 G C 1.609 176.521 174.900 0.020 0.000 1.146 110 G CA 0.649 45.746 45.100 -0.005 0.000 0.769 110 G HN 0.191 nan 8.290 nan 0.000 0.547 111 L N 0.485 121.716 121.223 0.012 0.000 2.056 111 L HA 0.178 4.519 4.340 0.001 0.000 0.207 111 L C 2.688 179.588 176.870 0.050 0.000 1.078 111 L CA 1.224 56.086 54.840 0.035 0.000 0.749 111 L CB -0.524 41.537 42.059 0.003 0.000 0.901 111 L HN 0.190 nan 8.230 nan 0.000 0.433 112 L N -0.764 120.460 121.223 0.002 0.000 2.083 112 L HA -0.218 4.123 4.340 0.001 0.000 0.209 112 L C 2.251 179.105 176.870 -0.026 0.000 1.083 112 L CA 1.186 56.009 54.840 -0.029 0.000 0.752 112 L CB -0.830 41.204 42.059 -0.043 0.000 0.899 112 L HN 0.286 nan 8.230 nan 0.000 0.433 113 D N -0.595 119.806 120.400 0.002 0.000 2.116 113 D HA -0.269 4.371 4.640 0.001 0.000 0.193 113 D C 1.873 178.186 176.300 0.021 0.000 0.998 113 D CA 1.583 55.586 54.000 0.005 0.000 0.836 113 D CB -0.284 40.528 40.800 0.020 0.000 0.951 113 D HN 0.320 nan 8.370 nan 0.000 0.449 114 Y N 1.302 121.569 120.300 -0.055 0.000 2.133 114 Y HA -0.135 4.416 4.550 0.002 0.000 0.287 114 Y C 2.279 178.138 175.900 -0.070 0.000 1.134 114 Y CA 1.232 59.300 58.100 -0.054 0.000 1.133 114 Y CB -0.475 37.955 38.460 -0.050 0.000 0.987 114 Y HN -0.093 nan 8.280 nan 0.000 0.502 115 I N -0.105 120.374 120.570 -0.152 0.000 2.163 115 I HA -0.362 3.809 4.170 0.001 0.000 0.243 115 I C 2.391 178.329 176.117 -0.298 0.000 1.085 115 I CA 1.614 62.753 61.300 -0.269 0.000 1.347 115 I CB -0.608 37.291 38.000 -0.168 0.000 1.044 115 I HN 0.256 nan 8.210 nan 0.000 0.408 116 L N 0.316 121.412 121.223 -0.212 0.000 2.083 116 L HA -0.223 4.117 4.340 0.001 0.000 0.209 116 L C 2.625 179.389 176.870 -0.177 0.000 1.083 116 L CA 1.306 56.035 54.840 -0.185 0.000 0.752 116 L CB -0.593 41.390 42.059 -0.126 0.000 0.899 116 L HN 0.264 nan 8.230 nan 0.000 0.433 117 E N 0.467 120.554 120.200 -0.188 0.000 2.110 117 E HA -0.223 4.128 4.350 0.001 0.000 0.193 117 E C 1.957 178.434 176.600 -0.206 0.000 0.988 117 E CA 1.327 57.625 56.400 -0.170 0.000 0.804 117 E CB 0.052 29.660 29.700 -0.152 0.000 0.745 117 E HN 0.323 nan 8.360 nan 0.000 0.458 118 E N -0.002 120.007 120.200 -0.318 0.000 2.385 118 E HA 0.063 4.414 4.350 0.001 0.000 0.194 118 E C -0.222 176.273 176.600 -0.174 0.000 1.013 118 E CA 0.257 56.490 56.400 -0.278 0.000 0.866 118 E CB 0.129 29.570 29.700 -0.432 0.000 0.832 118 E HN 0.238 nan 8.360 nan 0.000 0.500 119 N N 1.101 119.689 118.700 -0.186 0.000 2.577 119 N HA 0.116 4.857 4.740 0.001 0.000 0.275 119 N C 0.037 175.476 175.510 -0.119 0.000 1.091 119 N CA -0.035 52.934 53.050 -0.136 0.000 0.843 119 N CB 1.519 39.871 38.487 -0.226 0.000 1.295 119 N HN 0.033 nan 8.380 nan 0.000 0.530 120 E N 0.348 120.512 120.200 -0.061 0.000 2.371 120 E HA -0.116 4.235 4.350 0.001 0.000 0.194 120 E C 0.551 177.140 176.600 -0.018 0.000 1.012 120 E CA 0.728 57.101 56.400 -0.045 0.000 0.860 120 E CB 0.295 29.977 29.700 -0.029 0.000 0.811 120 E HN 0.538 nan 8.360 nan 0.000 0.502 121 D N 0.938 121.349 120.400 0.018 0.000 2.234 121 D HA -0.099 4.541 4.640 0.001 0.000 0.205 121 D C 0.904 177.236 176.300 0.054 0.000 0.962 121 D CA 0.214 54.258 54.000 0.074 0.000 0.855 121 D CB -0.349 40.563 40.800 0.187 0.000 0.951 121 D HN 0.110 nan 8.370 nan 0.000 0.500 122 I N 1.030 121.583 120.570 -0.028 0.000 2.742 122 I HA 0.129 4.300 4.170 0.001 0.000 0.287 122 I C 1.691 177.781 176.117 -0.045 0.000 1.186 122 I CA 1.212 62.464 61.300 -0.080 0.000 1.417 122 I CB 0.187 38.016 38.000 -0.284 0.000 1.377 122 I HN 0.362 nan 8.210 nan 0.000 0.556 123 G N 3.815 112.612 108.800 -0.004 0.000 2.179 123 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 123 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 123 G C 0.436 175.342 174.900 0.011 0.000 0.977 123 G CA 0.317 45.416 45.100 -0.002 0.000 0.641 123 G HN 0.491 nan 8.290 nan 0.000 0.533 124 V N -0.424 119.505 119.914 0.026 0.000 3.278 124 V HA 0.220 4.341 4.120 0.001 0.000 0.215 124 V C 2.280 178.404 176.094 0.050 0.000 1.287 124 V CA 2.311 64.628 62.300 0.029 0.000 1.302 124 V CB 0.287 32.121 31.823 0.019 0.000 1.228 124 V HN 0.759 nan 8.190 nan 0.000 0.523 125 T N -3.413 111.187 114.554 0.078 0.000 3.054 125 T HA 0.253 4.604 4.350 0.001 0.000 0.255 125 T C 0.542 175.342 174.700 0.167 0.000 1.035 125 T CA 0.767 62.931 62.100 0.105 0.000 0.941 125 T CB 0.729 69.657 68.868 0.100 0.000 1.026 125 T HN 0.370 nan 8.240 nan 0.000 0.533 126 T N -0.422 114.236 114.554 0.174 0.000 2.618 126 T HA 0.669 5.020 4.350 0.001 0.000 0.286 126 T C 0.377 175.170 174.700 0.154 0.000 1.027 126 T CA 0.004 62.231 62.100 0.212 0.000 1.063 126 T CB 1.155 70.229 68.868 0.344 0.000 1.440 126 T HN 0.290 nan 8.240 nan 0.000 0.505 127 G N 0.882 109.792 108.800 0.184 0.000 2.494 127 G HA2 0.504 4.465 3.960 0.001 0.000 0.270 127 G HA3 0.504 4.465 3.960 0.001 0.000 0.270 127 G C 0.513 175.485 174.900 0.121 0.000 1.423 127 G CA 0.251 45.433 45.100 0.136 0.000 1.055 127 G HN 0.991 nan 8.290 nan 0.000 0.536 128 S N -2.294 113.462 115.700 0.093 0.000 2.481 128 S HA 0.634 5.105 4.470 0.001 0.000 0.267 128 S C -0.239 174.402 174.600 0.069 0.000 1.174 128 S CA -0.172 58.049 58.200 0.036 0.000 1.027 128 S CB 1.162 64.372 63.200 0.017 0.000 1.117 128 S HN 1.301 nan 8.310 nan 0.000 0.495 129 V N 0.600 120.517 119.914 0.005 0.000 2.971 129 V HA 0.600 4.720 4.120 0.001 0.000 0.309 129 V C -1.739 174.373 176.094 0.030 0.000 1.130 129 V CA -0.898 61.426 62.300 0.041 0.000 0.964 129 V CB 2.038 33.740 31.823 -0.202 0.000 1.029 129 V HN 0.981 nan 8.190 nan 0.000 0.427 130 N N 6.467 125.202 118.700 0.059 0.000 2.801 130 N HA 0.503 5.244 4.740 0.001 0.000 0.235 130 N C -2.540 172.964 175.510 -0.010 0.000 1.069 130 N CA -1.780 51.278 53.050 0.014 0.000 0.946 130 N CB 1.220 39.715 38.487 0.012 0.000 1.212 130 N HN 0.562 nan 8.380 nan 0.000 0.509 131 P HA 0.029 nan 4.420 nan 0.000 0.268 131 P C -0.885 176.386 177.300 -0.049 0.000 1.204 131 P CA -0.426 62.654 63.100 -0.034 0.000 0.768 131 P CB 1.108 32.788 31.700 -0.033 0.000 0.842 132 L N 5.374 126.561 121.223 -0.059 0.000 2.276 132 L HA 0.385 4.726 4.340 0.001 0.000 0.286 132 L C -0.945 175.884 176.870 -0.067 0.000 1.024 132 L CA -0.438 54.356 54.840 -0.078 0.000 0.826 132 L CB 1.026 43.029 42.059 -0.094 0.000 1.211 132 L HN 0.087 nan 8.230 nan 0.000 0.422 133 V N 6.369 126.245 119.914 -0.063 0.000 2.577 133 V HA 0.557 4.678 4.120 0.001 0.000 0.303 133 V C -0.371 175.695 176.094 -0.047 0.000 1.042 133 V CA -0.494 61.776 62.300 -0.048 0.000 0.872 133 V CB 1.765 33.565 31.823 -0.038 0.000 0.998 133 V HN 0.586 nan 8.190 nan 0.000 0.423 134 L N 4.060 125.261 121.223 -0.035 0.000 2.279 134 L HA 0.960 5.301 4.340 0.001 0.000 0.262 134 L C -0.388 176.477 176.870 -0.008 0.000 1.019 134 L CA -0.381 54.442 54.840 -0.028 0.000 0.823 134 L CB 2.137 44.180 42.059 -0.027 0.000 1.358 134 L HN 0.879 nan 8.230 nan 0.000 0.432 135 E N -0.935 119.265 120.200 0.001 0.000 2.447 135 E HA 0.721 5.072 4.350 0.001 0.000 0.279 135 E C -1.729 174.890 176.600 0.033 0.000 1.053 135 E CA -0.727 55.683 56.400 0.017 0.000 0.840 135 E CB 1.360 31.069 29.700 0.015 0.000 1.409 135 E HN 0.429 nan 8.360 nan 0.000 0.461 136 C N 0.778 120.104 119.300 0.044 0.000 2.994 136 C HA 0.619 5.080 4.460 0.001 0.000 0.305 136 C C -1.106 173.924 174.990 0.066 0.000 1.251 136 C CA -0.857 58.197 59.018 0.061 0.000 1.478 136 C CB 1.803 29.581 27.740 0.063 0.000 1.922 136 C HN 0.767 nan 8.230 nan 0.000 0.472 137 N N 1.599 120.348 118.700 0.081 0.000 2.408 137 N HA 0.206 4.947 4.740 0.001 0.000 0.257 137 N C -0.175 175.390 175.510 0.091 0.000 1.064 137 N CA 0.081 53.183 53.050 0.087 0.000 0.952 137 N CB 0.920 39.470 38.487 0.104 0.000 1.093 137 N HN 0.783 nan 8.380 nan 0.000 0.490 138 D N 0.584 121.039 120.400 0.091 0.000 2.463 138 D HA 0.001 4.642 4.640 0.001 0.000 0.224 138 D C 1.233 177.610 176.300 0.128 0.000 1.174 138 D CA -0.229 53.834 54.000 0.105 0.000 0.829 138 D CB -0.237 40.614 40.800 0.085 0.000 0.993 138 D HN 0.376 nan 8.370 nan 0.000 0.497 139 S N -0.481 115.298 115.700 0.131 0.000 2.402 139 S HA -0.341 4.130 4.470 0.001 0.000 0.233 139 S C 1.884 176.587 174.600 0.172 0.000 1.030 139 S CA 0.517 58.795 58.200 0.131 0.000 1.003 139 S CB -0.932 62.342 63.200 0.123 0.000 0.813 139 S HN 0.392 nan 8.310 nan 0.000 0.477 140 Y N 1.734 122.097 120.300 0.105 0.000 2.224 140 Y HA 0.057 4.608 4.550 0.001 0.000 0.289 140 Y C 1.910 177.950 175.900 0.233 0.000 1.146 140 Y CA 1.581 59.782 58.100 0.169 0.000 1.182 140 Y CB -0.082 38.423 38.460 0.074 0.000 0.983 140 Y HN 0.269 nan 8.280 nan 0.000 0.524 141 L N -1.376 119.956 121.223 0.181 0.000 2.609 141 L HA 0.155 4.496 4.340 0.001 0.000 0.230 141 L C 0.116 177.006 176.870 0.034 0.000 1.064 141 L CA -0.007 54.884 54.840 0.086 0.000 0.873 141 L CB 0.031 42.170 42.059 0.133 0.000 1.139 141 L HN -0.003 nan 8.230 nan 0.000 0.490 142 N N 0.024 118.760 118.700 0.061 0.000 2.430 142 N HA 0.082 4.823 4.740 0.001 0.000 0.298 142 N C -0.647 174.902 175.510 0.064 0.000 1.130 142 N CA -0.448 52.634 53.050 0.054 0.000 0.894 142 N CB 1.331 39.863 38.487 0.075 0.000 1.209 142 N HN -0.111 nan 8.380 nan 0.000 0.503 143 D N 3.081 123.534 120.400 0.089 0.000 2.608 143 D HA 0.058 4.699 4.640 0.001 0.000 0.224 143 D C 1.216 177.604 176.300 0.145 0.000 1.123 143 D CA -0.005 54.069 54.000 0.123 0.000 1.030 143 D CB -0.756 40.160 40.800 0.194 0.000 1.093 143 D HN 0.619 nan 8.370 nan 0.000 0.497 144 I N 1.757 122.381 120.570 0.090 0.000 2.335 144 I HA -0.243 3.928 4.170 0.001 0.000 0.251 144 I C 1.950 178.076 176.117 0.015 0.000 1.129 144 I CA 0.866 62.204 61.300 0.063 0.000 1.402 144 I CB 0.165 38.202 38.000 0.061 0.000 1.069 144 I HN 0.255 nan 8.210 nan 0.000 0.424 145 R N 0.129 120.637 120.500 0.012 0.000 2.193 145 R HA -0.095 4.246 4.340 0.001 0.000 0.229 145 R C 2.088 178.342 176.300 -0.077 0.000 1.110 145 R CA 1.086 57.176 56.100 -0.017 0.000 0.988 145 R CB -0.491 29.808 30.300 -0.001 0.000 0.871 145 R HN 0.472 nan 8.270 nan 0.000 0.458 146 G N 0.288 109.009 108.800 -0.132 0.000 2.650 146 G HA2 -0.153 3.808 3.960 0.001 0.000 0.214 146 G HA3 -0.153 3.808 3.960 0.001 0.000 0.214 146 G C 0.107 174.642 174.900 -0.608 0.000 1.136 146 G CA -0.404 44.449 45.100 -0.413 0.000 0.789 146 G HN 0.230 nan 8.290 nan 0.000 0.536 147 R N 0.161 120.459 120.500 -0.337 0.000 3.092 147 R HA -0.169 4.172 4.340 0.001 0.000 0.245 147 R C 0.232 176.392 176.300 -0.235 0.000 0.881 147 R CA 0.351 56.332 56.100 -0.199 0.000 0.614 147 R CB -1.508 28.717 30.300 -0.125 0.000 1.128 147 R HN 0.525 nan 8.270 nan 0.000 0.483 148 H N -1.052 118.046 119.070 0.046 0.000 2.551 148 H HA 0.054 4.611 4.556 0.002 0.000 0.266 148 H C 0.995 176.409 175.328 0.143 0.000 0.977 148 H CA 0.484 56.575 56.048 0.072 0.000 1.163 148 H CB 0.492 30.288 29.762 0.057 0.000 1.381 148 H HN 0.048 nan 8.280 nan 0.000 0.581 149 V N 2.091 122.126 119.914 0.202 0.000 2.686 149 V HA 0.050 4.171 4.120 0.001 0.000 0.295 149 V C 0.318 176.469 176.094 0.096 0.000 1.055 149 V CA 0.063 62.534 62.300 0.285 0.000 1.050 149 V CB 1.264 33.190 31.823 0.171 0.000 0.984 149 V HN 0.167 nan 8.190 nan 0.000 0.482 150 K N 2.867 123.162 120.400 -0.174 0.000 2.267 150 K HA 0.435 4.756 4.320 0.001 0.000 0.246 150 K C 1.165 177.563 176.600 -0.336 0.000 0.954 150 K CA -0.814 55.190 56.287 -0.472 0.000 0.824 150 K CB 1.532 33.534 32.500 -0.830 0.000 1.167 150 K HN 0.609 nan 8.250 nan 0.000 0.431 151 R N 0.848 121.236 120.500 -0.186 0.000 2.139 151 R HA -0.207 4.134 4.340 0.001 0.000 0.243 151 R C 0.451 176.701 176.300 -0.083 0.000 1.145 151 R CA 1.702 57.744 56.100 -0.096 0.000 0.976 151 R CB -0.182 30.078 30.300 -0.066 0.000 0.866 151 R HN 0.517 nan 8.270 nan 0.000 0.449 152 E N 0.816 120.932 120.200 -0.141 0.000 2.153 152 E HA -0.127 4.224 4.350 0.001 0.000 0.194 152 E C 1.804 178.428 176.600 0.040 0.000 0.988 152 E CA 1.559 57.925 56.400 -0.057 0.000 0.811 152 E CB -0.324 29.340 29.700 -0.060 0.000 0.746 152 E HN 0.664 nan 8.360 nan 0.000 0.466 153 H N -0.721 118.350 119.070 0.002 0.000 2.352 153 H HA -0.097 4.460 4.556 0.002 0.000 0.299 153 H C 1.996 177.314 175.328 -0.017 0.000 1.097 153 H CA 1.042 57.090 56.048 -0.000 0.000 1.311 153 H CB 0.078 29.845 29.762 0.010 0.000 1.377 153 H HN -0.003 nan 8.280 nan 0.000 0.504 154 V N 0.597 120.569 119.914 0.097 0.000 2.261 154 V HA -0.253 3.868 4.120 0.001 0.000 0.246 154 V C 2.512 178.584 176.094 -0.037 0.000 1.047 154 V CA 1.662 63.973 62.300 0.018 0.000 1.015 154 V CB -0.539 31.284 31.823 -0.001 0.000 0.642 154 V HN 0.261 nan 8.190 nan 0.000 0.446 155 V N 0.001 119.902 119.914 -0.020 0.000 2.392 155 V HA -0.274 3.847 4.120 0.001 0.000 0.249 155 V C 2.566 178.622 176.094 -0.063 0.000 1.059 155 V CA 2.263 64.535 62.300 -0.046 0.000 1.051 155 V CB -0.731 31.113 31.823 0.035 0.000 0.658 155 V HN 0.576 nan 8.190 nan 0.000 0.455 156 E N 0.847 121.044 120.200 -0.005 0.000 2.047 156 E HA -0.142 4.209 4.350 0.001 0.000 0.191 156 E C 2.196 178.775 176.600 -0.035 0.000 0.987 156 E CA 1.625 58.025 56.400 0.001 0.000 0.799 156 E CB -0.600 29.130 29.700 0.050 0.000 0.752 156 E HN 0.495 nan 8.360 nan 0.000 0.449 157 A N 0.570 123.368 122.820 -0.037 0.000 1.940 157 A HA -0.162 4.159 4.320 0.001 0.000 0.219 157 A C 2.383 179.890 177.584 -0.128 0.000 1.176 157 A CA 1.573 53.574 52.037 -0.062 0.000 0.631 157 A CB -0.729 18.246 19.000 -0.041 0.000 0.814 157 A HN 0.357 nan 8.150 nan 0.000 0.446 158 I N -0.638 119.816 120.570 -0.193 0.000 2.202 158 I HA -0.250 3.921 4.170 0.001 0.000 0.242 158 I C 2.219 178.198 176.117 -0.230 0.000 1.091 158 I CA 1.566 62.685 61.300 -0.302 0.000 1.368 158 I CB -0.289 37.346 38.000 -0.608 0.000 1.058 158 I HN 0.275 nan 8.210 nan 0.000 0.410 159 K N 0.479 120.777 120.400 -0.169 0.000 2.442 159 K HA -0.076 4.245 4.320 0.001 0.000 0.198 159 K C 1.952 178.521 176.600 -0.052 0.000 1.042 159 K CA 0.750 56.989 56.287 -0.080 0.000 0.958 159 K CB -0.032 32.450 32.500 -0.030 0.000 0.766 159 K HN 0.330 nan 8.250 nan 0.000 0.474 160 R N 0.441 120.902 120.500 -0.065 0.000 2.265 160 R HA 0.170 4.511 4.340 0.001 0.000 0.194 160 R C 0.387 176.653 176.300 -0.057 0.000 0.931 160 R CA -0.091 55.983 56.100 -0.043 0.000 1.032 160 R CB 0.317 30.597 30.300 -0.033 0.000 0.980 160 R HN 0.016 nan 8.270 nan 0.000 0.497 161 A N 2.258 125.022 122.820 -0.092 0.000 2.584 161 A HA -0.036 4.285 4.320 0.001 0.000 0.239 161 A C -0.347 177.214 177.584 -0.037 0.000 1.043 161 A CA 0.594 52.571 52.037 -0.099 0.000 0.756 161 A CB -0.041 18.886 19.000 -0.121 0.000 0.963 161 A HN 0.306 nan 8.150 nan 0.000 0.511 162 D N 0.474 120.872 120.400 -0.003 0.000 2.599 162 D HA 0.452 5.093 4.640 0.001 0.000 0.252 162 D C 0.622 176.991 176.300 0.115 0.000 1.232 162 D CA -0.502 53.528 54.000 0.049 0.000 0.819 162 D CB 0.946 41.777 40.800 0.052 0.000 1.401 162 D HN 0.324 nan 8.370 nan 0.000 0.429 163 E N 0.008 120.272 120.200 0.107 0.000 2.085 163 E HA -0.007 4.344 4.350 0.001 0.000 0.194 163 E C -0.140 176.570 176.600 0.183 0.000 0.994 163 E CA 1.058 57.540 56.400 0.137 0.000 0.801 163 E CB -0.082 29.668 29.700 0.083 0.000 0.743 163 E HN 0.393 nan 8.360 nan 0.000 0.453 164 D N -0.924 119.546 120.400 0.117 0.000 2.210 164 D HA 0.360 5.001 4.640 0.001 0.000 0.249 164 D C -0.996 175.392 176.300 0.147 0.000 1.078 164 D CA -0.581 53.442 54.000 0.038 0.000 0.875 164 D CB 0.448 41.248 40.800 -0.001 0.000 1.175 164 D HN -0.059 nan 8.370 nan 0.000 0.440 165 F N -0.166 119.793 119.950 0.016 0.000 2.641 165 F HA 0.495 5.023 4.527 0.002 0.000 0.308 165 F C -0.516 175.342 175.800 0.096 0.000 1.105 165 F CA -1.101 56.916 58.000 0.027 0.000 0.964 165 F CB 0.813 39.785 39.000 -0.047 0.000 1.294 165 F HN 0.115 nan 8.300 nan 0.000 0.442 166 E N 1.732 122.148 120.200 0.361 0.000 2.349 166 E HA 0.359 4.710 4.350 0.001 0.000 0.262 166 E C -0.800 176.009 176.600 0.347 0.000 1.088 166 E CA -0.527 56.015 56.400 0.237 0.000 0.899 166 E CB 1.380 31.189 29.700 0.180 0.000 1.044 166 E HN 0.722 nan 8.360 nan 0.000 0.420 167 E N -0.494 119.801 120.200 0.158 0.000 2.370 167 E HA 0.581 4.932 4.350 0.001 0.000 0.259 167 E C 0.069 176.696 176.600 0.046 0.000 0.947 167 E CA -0.584 55.905 56.400 0.148 0.000 0.809 167 E CB 1.840 31.616 29.700 0.126 0.000 1.300 167 E HN 0.646 nan 8.360 nan 0.000 0.419 168 G N 0.517 109.337 108.800 0.033 0.000 2.484 168 G HA2 -0.168 3.792 3.960 0.001 0.000 0.225 168 G HA3 -0.168 3.792 3.960 0.001 0.000 0.225 168 G C -0.330 174.556 174.900 -0.023 0.000 1.250 168 G CA -0.334 44.770 45.100 0.007 0.000 0.926 168 G HN 0.754 nan 8.290 nan 0.000 0.581 169 A N 0.443 123.250 122.820 -0.022 0.000 3.048 169 A HA 0.623 4.944 4.320 0.001 0.000 0.264 169 A C 0.722 178.264 177.584 -0.070 0.000 1.796 169 A CA 1.062 53.080 52.037 -0.033 0.000 1.445 169 A CB -1.402 17.592 19.000 -0.009 0.000 1.074 169 A HN 2.266 nan 8.150 nan 0.000 0.621 170 V N -2.436 117.390 119.914 -0.147 0.000 3.102 170 V HA 0.966 5.087 4.120 0.001 0.000 0.312 170 V C 0.930 176.815 176.094 -0.347 0.000 1.135 170 V CA -0.261 61.900 62.300 -0.232 0.000 1.022 170 V CB 0.680 32.326 31.823 -0.295 0.000 1.056 170 V HN 1.851 nan 8.190 nan 0.000 0.436 171 G N 1.512 110.159 108.800 -0.255 0.000 2.634 171 G HA2 -0.135 3.825 3.960 0.001 0.000 0.309 171 G HA3 -0.135 3.825 3.960 0.001 0.000 0.309 171 G C 1.156 176.024 174.900 -0.054 0.000 1.265 171 G CA 1.521 46.559 45.100 -0.104 0.000 0.998 171 G HN 2.302 nan 8.290 nan 0.000 0.551 172 A N -0.195 122.620 122.820 -0.009 0.000 2.121 172 A HA 0.379 4.700 4.320 0.001 0.000 0.218 172 A C 2.600 180.183 177.584 -0.003 0.000 1.154 172 A CA 2.147 54.190 52.037 0.010 0.000 0.679 172 A CB -0.664 18.355 19.000 0.032 0.000 0.795 172 A HN 2.061 nan 8.150 nan 0.000 0.458 173 G N -1.688 107.089 108.800 -0.039 0.000 2.985 173 G HA2 0.111 4.071 3.960 0.001 0.000 0.209 173 G HA3 0.111 4.071 3.960 0.001 0.000 0.209 173 G C 1.230 176.117 174.900 -0.022 0.000 1.165 173 G CA 1.031 46.117 45.100 -0.023 0.000 0.776 173 G HN 0.365 nan 8.290 nan 0.000 0.541 174 T N 0.910 115.442 114.554 -0.035 0.000 2.620 174 T HA -0.148 4.203 4.350 0.001 0.000 0.267 174 T C 2.165 176.869 174.700 0.007 0.000 1.044 174 T CA 1.722 63.808 62.100 -0.023 0.000 1.161 174 T CB -0.237 68.615 68.868 -0.026 0.000 0.862 174 T HN 0.339 nan 8.240 nan 0.000 0.438 175 G N 0.630 109.445 108.800 0.025 0.000 3.502 175 G HA2 0.330 4.291 3.960 0.001 0.000 0.267 175 G HA3 0.330 4.291 3.960 0.001 0.000 0.267 175 G C 0.268 175.212 174.900 0.073 0.000 1.090 175 G CA -0.377 44.754 45.100 0.052 0.000 0.795 175 G HN 0.201 nan 8.290 nan 0.000 0.535 176 M N 1.082 120.714 119.600 0.054 0.000 2.240 176 M HA 0.363 4.844 4.480 0.001 0.000 0.333 176 M C -0.023 176.305 176.300 0.047 0.000 1.110 176 M CA 0.091 55.422 55.300 0.051 0.000 1.173 176 M CB 0.942 33.564 32.600 0.035 0.000 1.458 176 M HN -0.122 nan 8.290 nan 0.000 0.458 177 S N 1.263 116.975 115.700 0.019 0.000 2.500 177 S HA 0.851 5.322 4.470 0.001 0.000 0.301 177 S C -0.766 173.769 174.600 -0.108 0.000 1.092 177 S CA -0.832 57.354 58.200 -0.023 0.000 1.030 177 S CB 1.912 65.068 63.200 -0.073 0.000 1.031 177 S HN 0.736 nan 8.310 nan 0.000 0.483 178 A N 1.629 124.378 122.820 -0.118 0.000 2.381 178 A HA 0.759 5.080 4.320 0.001 0.000 0.299 178 A C -0.544 176.950 177.584 -0.150 0.000 1.049 178 A CA -0.672 51.161 52.037 -0.341 0.000 0.715 178 A CB -0.098 18.702 19.000 -0.333 0.000 1.222 178 A HN 0.863 nan 8.150 nan 0.000 0.428 179 F N 0.489 120.313 119.950 -0.211 0.000 3.084 179 F HA -0.247 4.280 4.527 0.001 0.000 0.286 179 F C 0.947 176.628 175.800 -0.199 0.000 0.855 179 F CA 1.628 59.561 58.000 -0.112 0.000 1.091 179 F CB -2.242 36.776 39.000 0.030 0.000 1.177 179 F HN 0.919 nan 8.300 nan 0.000 0.542 180 E N -3.398 116.734 120.200 -0.113 0.000 2.791 180 E HA -0.257 4.094 4.350 0.001 0.000 0.271 180 E C 0.065 176.500 176.600 -0.274 0.000 1.044 180 E CA 0.977 57.235 56.400 -0.236 0.000 0.814 180 E CB -1.347 28.188 29.700 -0.275 0.000 1.400 180 E HN 0.433 nan 8.360 nan 0.000 0.423 181 F N -0.022 119.962 119.950 0.057 0.000 2.740 181 F HA 0.491 5.019 4.527 0.001 0.000 0.357 181 F C 0.567 176.402 175.800 0.059 0.000 1.141 181 F CA -1.182 56.875 58.000 0.094 0.000 1.044 181 F CB 0.717 39.761 39.000 0.074 0.000 1.430 181 F HN -0.313 nan 8.300 nan 0.000 0.518 182 K N 0.636 121.223 120.400 0.312 0.000 2.339 182 K HA 0.537 4.857 4.320 0.001 0.000 0.286 182 K C -0.048 176.619 176.600 0.111 0.000 1.050 182 K CA 0.101 56.485 56.287 0.162 0.000 0.956 182 K CB 0.446 33.021 32.500 0.126 0.000 0.990 182 K HN 0.702 nan 8.250 nan 0.000 0.475 183 G N 1.278 110.116 108.800 0.064 0.000 2.828 183 G HA2 0.754 4.714 3.960 0.001 0.000 0.244 183 G HA3 0.754 4.714 3.960 0.001 0.000 0.244 183 G C -0.120 174.797 174.900 0.028 0.000 1.365 183 G CA -0.370 44.748 45.100 0.030 0.000 1.041 183 G HN 0.932 nan 8.290 nan 0.000 0.560 184 G N -1.468 107.347 108.800 0.025 0.000 2.288 184 G HA2 0.269 4.229 3.960 0.001 0.000 0.227 184 G HA3 0.269 4.229 3.960 0.001 0.000 0.227 184 G C -1.393 173.529 174.900 0.037 0.000 1.339 184 G CA -0.456 44.656 45.100 0.021 0.000 1.057 184 G HN 0.709 nan 8.290 nan 0.000 0.470 185 I N 2.192 122.778 120.570 0.026 0.000 2.474 185 I HA 0.594 4.765 4.170 0.001 0.000 0.287 185 I C 1.018 177.202 176.117 0.113 0.000 1.048 185 I CA 0.834 62.178 61.300 0.074 0.000 1.383 185 I CB 1.226 39.270 38.000 0.074 0.000 1.412 185 I HN 1.023 nan 8.210 nan 0.000 0.531 186 G N 3.064 111.949 108.800 0.141 0.000 2.667 186 G HA2 0.668 4.628 3.960 0.001 0.000 0.298 186 G HA3 0.668 4.628 3.960 0.001 0.000 0.298 186 G C -1.550 173.458 174.900 0.179 0.000 1.377 186 G CA -0.425 44.760 45.100 0.141 0.000 0.964 186 G HN 0.557 nan 8.290 nan 0.000 0.493 187 S N -0.914 114.894 115.700 0.181 0.000 2.579 187 S HA 0.947 5.418 4.470 0.001 0.000 0.272 187 S C -0.660 174.015 174.600 0.125 0.000 1.141 187 S CA 0.279 58.600 58.200 0.202 0.000 0.843 187 S CB 1.783 65.223 63.200 0.400 0.000 1.122 187 S HN 2.184 nan 8.310 nan 0.000 0.468 188 A N 1.371 124.260 122.820 0.115 0.000 2.586 188 A HA 0.846 5.167 4.320 0.001 0.000 0.291 188 A C -0.906 176.720 177.584 0.070 0.000 1.062 188 A CA -0.190 51.892 52.037 0.076 0.000 0.666 188 A CB 0.976 20.015 19.000 0.064 0.000 1.281 188 A HN 1.768 nan 8.150 nan 0.000 0.421 189 S N 0.328 116.061 115.700 0.054 0.000 2.579 189 S HA 0.944 5.415 4.470 0.001 0.000 0.272 189 S C -1.207 173.418 174.600 0.042 0.000 1.141 189 S CA -0.942 57.284 58.200 0.043 0.000 0.843 189 S CB 1.889 65.114 63.200 0.043 0.000 1.122 189 S HN 0.877 nan 8.310 nan 0.000 0.468 190 R N 0.595 121.110 120.500 0.026 0.000 2.725 190 R HA 0.569 4.910 4.340 0.001 0.000 0.277 190 R C -1.334 174.959 176.300 -0.012 0.000 0.987 190 R CA -0.735 55.383 56.100 0.031 0.000 0.901 190 R CB 1.536 31.855 30.300 0.031 0.000 1.207 190 R HN 0.706 nan 8.270 nan 0.000 0.463 191 I N 2.691 123.266 120.570 0.010 0.000 2.441 191 I HA 0.427 4.598 4.170 0.001 0.000 0.295 191 I C 0.300 176.378 176.117 -0.065 0.000 0.994 191 I CA -0.906 60.387 61.300 -0.013 0.000 1.144 191 I CB 1.654 39.667 38.000 0.022 0.000 1.314 191 I HN 0.335 nan 8.210 nan 0.000 0.445 192 V N 2.422 122.268 119.914 -0.114 0.000 2.789 192 V HA 0.632 4.753 4.120 0.001 0.000 0.311 192 V C -0.628 175.444 176.094 -0.037 0.000 1.073 192 V CA -0.764 61.436 62.300 -0.166 0.000 0.921 192 V CB 2.216 33.803 31.823 -0.393 0.000 1.009 192 V HN 0.865 nan 8.190 nan 0.000 0.426 193 E N 3.507 123.714 120.200 0.012 0.000 2.129 193 E HA 0.655 5.006 4.350 0.001 0.000 0.268 193 E C -1.343 175.272 176.600 0.025 0.000 0.900 193 E CA -0.717 55.675 56.400 -0.013 0.000 0.755 193 E CB 1.526 31.223 29.700 -0.004 0.000 1.117 193 E HN 0.822 nan 8.360 nan 0.000 0.410 194 I N 4.644 125.236 120.570 0.035 0.000 2.411 194 I HA 0.180 4.351 4.170 0.001 0.000 0.284 194 I C -0.417 175.736 176.117 0.060 0.000 1.012 194 I CA -0.686 60.668 61.300 0.090 0.000 1.119 194 I CB 1.583 39.706 38.000 0.205 0.000 1.261 194 I HN 0.609 nan 8.210 nan 0.000 0.448 195 E N 5.044 125.263 120.200 0.031 0.000 2.252 195 E HA -0.247 4.104 4.350 0.001 0.000 0.218 195 E C 1.081 177.675 176.600 -0.009 0.000 1.253 195 E CA 1.052 57.462 56.400 0.017 0.000 0.705 195 E CB -1.337 28.381 29.700 0.031 0.000 1.172 195 E HN 1.194 nan 8.360 nan 0.000 0.369 196 G N -0.770 108.014 108.800 -0.026 0.000 2.328 196 G HA2 -0.368 3.593 3.960 0.001 0.000 0.256 196 G HA3 -0.368 3.593 3.960 0.001 0.000 0.256 196 G C 0.309 175.147 174.900 -0.104 0.000 1.014 196 G CA 0.947 46.018 45.100 -0.049 0.000 0.620 196 G HN 0.231 nan 8.290 nan 0.000 0.530 197 K N 1.141 121.441 120.400 -0.165 0.000 2.143 197 K HA 0.495 4.816 4.320 0.001 0.000 0.272 197 K C 0.191 176.467 176.600 -0.540 0.000 1.001 197 K CA -0.359 55.712 56.287 -0.359 0.000 0.915 197 K CB 1.430 33.653 32.500 -0.462 0.000 1.047 197 K HN 0.342 nan 8.250 nan 0.000 0.458 198 K N 2.679 122.778 120.400 -0.501 0.000 2.183 198 K HA 0.321 4.642 4.320 0.001 0.000 0.274 198 K C -0.776 175.520 176.600 -0.507 0.000 1.009 198 K CA -0.523 55.533 56.287 -0.385 0.000 0.888 198 K CB 0.765 33.157 32.500 -0.179 0.000 1.078 198 K HN 0.345 nan 8.250 nan 0.000 0.459 199 Y N -0.067 120.202 120.300 -0.051 0.000 2.524 199 Y HA 0.326 4.877 4.550 0.001 0.000 0.344 199 Y C 0.319 176.177 175.900 -0.070 0.000 1.012 199 Y CA -0.875 57.190 58.100 -0.058 0.000 1.068 199 Y CB 2.239 40.654 38.460 -0.074 0.000 1.249 199 Y HN 0.410 nan 8.280 nan 0.000 0.468 200 T N 2.036 116.661 114.554 0.119 0.000 2.855 200 T HA 0.644 4.994 4.350 0.001 0.000 0.281 200 T C -1.108 173.592 174.700 0.000 0.000 1.007 200 T CA -0.680 61.442 62.100 0.036 0.000 1.009 200 T CB 1.329 70.217 68.868 0.033 0.000 0.983 200 T HN 0.315 nan 8.240 nan 0.000 0.455 201 V N 2.322 122.218 119.914 -0.029 0.000 2.443 201 V HA 0.726 4.847 4.120 0.001 0.000 0.293 201 V C 0.460 176.534 176.094 -0.033 0.000 1.021 201 V CA -0.672 61.596 62.300 -0.053 0.000 0.848 201 V CB 1.609 33.390 31.823 -0.069 0.000 0.998 201 V HN 1.062 nan 8.190 nan 0.000 0.424 202 G N 3.093 111.865 108.800 -0.047 0.000 2.432 202 G HA2 0.837 4.798 3.960 0.001 0.000 0.331 202 G HA3 0.837 4.798 3.960 0.001 0.000 0.331 202 G C -0.850 174.039 174.900 -0.018 0.000 1.170 202 G CA -0.392 44.703 45.100 -0.009 0.000 0.943 202 G HN 1.118 nan 8.290 nan 0.000 0.483 203 A N 0.899 123.739 122.820 0.032 0.000 2.427 203 A HA 0.730 5.050 4.320 0.001 0.000 0.298 203 A C -1.279 176.355 177.584 0.083 0.000 1.036 203 A CA -0.534 51.526 52.037 0.038 0.000 0.701 203 A CB 1.679 20.702 19.000 0.038 0.000 1.250 203 A HN 1.121 nan 8.150 nan 0.000 0.412 204 L N 3.576 124.842 121.223 0.071 0.000 2.362 204 L HA 0.875 5.216 4.340 0.001 0.000 0.275 204 L C -0.840 176.077 176.870 0.079 0.000 0.998 204 L CA -0.799 54.096 54.840 0.091 0.000 0.820 204 L CB 1.907 43.984 42.059 0.030 0.000 1.270 204 L HN 0.857 nan 8.230 nan 0.000 0.415 205 V N 2.588 122.562 119.914 0.099 0.000 3.001 205 V HA 0.643 4.763 4.120 0.001 0.000 0.314 205 V C -1.293 174.858 176.094 0.096 0.000 1.099 205 V CA -0.873 61.483 62.300 0.094 0.000 0.989 205 V CB 1.972 33.862 31.823 0.112 0.000 1.040 205 V HN 0.711 nan 8.190 nan 0.000 0.434 206 L N 3.928 125.204 121.223 0.089 0.000 2.366 206 L HA 0.669 5.010 4.340 0.001 0.000 0.266 206 L C 0.325 177.258 176.870 0.105 0.000 1.010 206 L CA 0.009 54.897 54.840 0.080 0.000 0.879 206 L CB 1.133 43.229 42.059 0.062 0.000 1.228 206 L HN 1.034 nan 8.230 nan 0.000 0.439 207 S N 2.380 118.145 115.700 0.109 0.000 2.499 207 S HA 0.516 4.987 4.470 0.001 0.000 0.275 207 S C 0.188 174.815 174.600 0.044 0.000 1.257 207 S CA -0.481 57.798 58.200 0.131 0.000 1.050 207 S CB 0.885 64.128 63.200 0.071 0.000 0.937 207 S HN 0.669 nan 8.310 nan 0.000 0.490 208 N N 1.697 120.447 118.700 0.084 0.000 2.581 208 N HA 0.298 5.039 4.740 0.001 0.000 0.274 208 N C -1.190 174.341 175.510 0.034 0.000 1.629 208 N CA -0.568 52.488 53.050 0.010 0.000 0.884 208 N CB 0.235 38.758 38.487 0.060 0.000 1.423 208 N HN 0.715 nan 8.380 nan 0.000 0.507 209 F N -1.163 118.654 119.950 -0.220 0.000 2.726 209 F HA 0.917 5.445 4.527 0.002 0.000 0.324 209 F C 0.439 175.961 175.800 -0.464 0.000 1.140 209 F CA -0.293 57.555 58.000 -0.253 0.000 0.964 209 F CB 0.759 39.624 39.000 -0.225 0.000 1.399 209 F HN 0.132 nan 8.300 nan 0.000 0.491 210 G N 1.565 110.354 108.800 -0.018 0.000 2.731 210 G HA2 -0.045 3.916 3.960 0.001 0.000 0.686 210 G HA3 -0.045 3.916 3.960 0.001 0.000 0.686 210 G C -1.107 173.845 174.900 0.086 0.000 1.395 210 G CA -0.735 44.355 45.100 -0.016 0.000 0.870 210 G HN 0.935 nan 8.290 nan 0.000 0.591 211 R N 0.511 121.215 120.500 0.339 0.000 2.543 211 R HA 0.528 4.869 4.340 0.001 0.000 0.268 211 R C 1.693 178.147 176.300 0.256 0.000 1.067 211 R CA -0.397 55.829 56.100 0.210 0.000 1.142 211 R CB 0.611 31.027 30.300 0.193 0.000 1.110 211 R HN 0.629 nan 8.270 nan 0.000 0.549 212 R N 1.904 122.458 120.500 0.090 0.000 2.097 212 R HA -0.189 4.152 4.340 0.001 0.000 0.236 212 R C 1.498 177.859 176.300 0.101 0.000 1.135 212 R CA 2.309 58.428 56.100 0.030 0.000 0.934 212 R CB -0.403 29.833 30.300 -0.106 0.000 0.846 212 R HN 0.736 nan 8.270 nan 0.000 0.431 213 E N 0.230 120.487 120.200 0.094 0.000 2.463 213 E HA -0.161 4.190 4.350 0.001 0.000 0.201 213 E C 0.611 177.294 176.600 0.138 0.000 1.045 213 E CA 1.060 57.515 56.400 0.091 0.000 0.872 213 E CB -0.239 29.504 29.700 0.072 0.000 0.797 213 E HN 0.472 nan 8.360 nan 0.000 0.538 214 D N 0.942 121.494 120.400 0.253 0.000 2.194 214 D HA -0.021 4.620 4.640 0.001 0.000 0.204 214 D C 0.818 177.184 176.300 0.111 0.000 0.964 214 D CA -0.007 54.213 54.000 0.366 0.000 0.846 214 D CB -0.270 40.927 40.800 0.661 0.000 0.962 214 D HN 0.147 nan 8.370 nan 0.000 0.490 215 L N 1.806 122.864 121.223 -0.276 0.000 2.706 215 L HA -0.040 4.301 4.340 0.001 0.000 0.282 215 L C -0.477 176.167 176.870 -0.378 0.000 1.219 215 L CA 0.852 55.188 54.840 -0.840 0.000 0.935 215 L CB -0.067 41.460 42.059 -0.887 0.000 1.204 215 L HN -0.188 nan 8.230 nan 0.000 0.491 216 T N 7.299 121.661 114.554 -0.320 0.000 2.864 216 T HA 0.532 4.882 4.350 0.001 0.000 0.299 216 T C -0.136 174.464 174.700 -0.167 0.000 1.011 216 T CA -0.219 61.773 62.100 -0.180 0.000 0.975 216 T CB 0.519 69.335 68.868 -0.087 0.000 0.962 216 T HN 0.422 nan 8.240 nan 0.000 0.448 217 I N 2.505 122.973 120.570 -0.171 0.000 2.354 217 I HA 0.480 4.651 4.170 0.001 0.000 0.286 217 I C 0.822 176.879 176.117 -0.101 0.000 1.007 217 I CA -0.835 60.385 61.300 -0.133 0.000 1.167 217 I CB 1.270 39.176 38.000 -0.156 0.000 1.320 217 I HN 0.896 nan 8.210 nan 0.000 0.458 218 A N 4.879 127.660 122.820 -0.064 0.000 2.745 218 A HA -0.131 4.190 4.320 0.001 0.000 0.296 218 A C 1.511 179.065 177.584 -0.050 0.000 1.500 218 A CA 0.985 52.995 52.037 -0.045 0.000 0.766 218 A CB -1.836 17.141 19.000 -0.039 0.000 1.030 218 A HN 1.740 nan 8.150 nan 0.000 0.489 219 G N -3.573 105.192 108.800 -0.057 0.000 2.234 219 G HA2 -0.098 3.863 3.960 0.001 0.000 0.260 219 G HA3 -0.098 3.863 3.960 0.001 0.000 0.260 219 G C 0.497 175.336 174.900 -0.101 0.000 0.987 219 G CA 0.531 45.598 45.100 -0.055 0.000 0.625 219 G HN 1.885 nan 8.290 nan 0.000 0.532 220 V N 3.016 122.834 119.914 -0.159 0.000 2.530 220 V HA 0.388 4.509 4.120 0.001 0.000 0.282 220 V C -0.947 174.945 176.094 -0.337 0.000 1.048 220 V CA -0.733 61.375 62.300 -0.320 0.000 0.997 220 V CB 1.433 33.053 31.823 -0.337 0.000 0.987 220 V HN 0.226 nan 8.190 nan 0.000 0.477 221 P HA 0.075 nan 4.420 nan 0.000 0.238 221 P C 1.097 178.250 177.300 -0.245 0.000 1.714 221 P CA 0.102 63.047 63.100 -0.259 0.000 0.908 221 P CB 0.303 31.893 31.700 -0.185 0.000 1.893 222 V N 1.189 120.954 119.914 -0.249 0.000 2.324 222 V HA -0.236 3.885 4.120 0.001 0.000 0.250 222 V C 2.841 178.879 176.094 -0.092 0.000 1.060 222 V CA 2.645 64.833 62.300 -0.188 0.000 1.042 222 V CB -1.711 29.982 31.823 -0.217 0.000 0.650 222 V HN 0.336 nan 8.190 nan 0.000 0.450 223 G N -0.623 108.122 108.800 -0.092 0.000 2.440 223 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 223 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 223 G C 1.621 176.538 174.900 0.028 0.000 1.154 223 G CA 0.952 46.048 45.100 -0.006 0.000 0.767 223 G HN 0.463 nan 8.290 nan 0.000 0.552 224 L N -0.014 121.214 121.223 0.008 0.000 2.093 224 L HA -0.014 4.326 4.340 0.001 0.000 0.208 224 L C 2.954 179.855 176.870 0.051 0.000 1.085 224 L CA 0.860 55.719 54.840 0.032 0.000 0.755 224 L CB -0.194 41.883 42.059 0.030 0.000 0.904 224 L HN 0.171 nan 8.230 nan 0.000 0.435 225 E N 0.006 120.232 120.200 0.043 0.000 2.110 225 E HA -0.154 4.197 4.350 0.001 0.000 0.193 225 E C 1.497 178.159 176.600 0.104 0.000 0.988 225 E CA 1.082 57.528 56.400 0.077 0.000 0.804 225 E CB -0.049 29.692 29.700 0.068 0.000 0.745 225 E HN 0.328 nan 8.360 nan 0.000 0.458 226 L N 0.842 122.134 121.223 0.115 0.000 2.848 226 L HA 0.152 4.493 4.340 0.001 0.000 0.240 226 L C 1.748 178.732 176.870 0.191 0.000 1.232 226 L CA 0.186 55.152 54.840 0.210 0.000 1.031 226 L CB -0.061 42.151 42.059 0.256 0.000 1.338 226 L HN -0.099 nan 8.230 nan 0.000 0.509 227 K N 0.419 120.885 120.400 0.110 0.000 2.211 227 K HA -0.148 4.172 4.320 0.001 0.000 0.204 227 K C 0.994 177.626 176.600 0.054 0.000 1.047 227 K CA 1.206 57.530 56.287 0.060 0.000 0.935 227 K CB 0.261 32.787 32.500 0.043 0.000 0.728 227 K HN 0.384 nan 8.250 nan 0.000 0.452 228 N N -0.410 118.342 118.700 0.086 0.000 2.336 228 N HA -0.080 4.661 4.740 0.001 0.000 0.189 228 N C -0.289 175.245 175.510 0.040 0.000 1.113 228 N CA 0.086 53.162 53.050 0.044 0.000 0.858 228 N CB 0.076 38.579 38.487 0.026 0.000 0.970 228 N HN 0.260 nan 8.380 nan 0.000 0.471 229 W N 4.911 126.179 121.300 -0.053 0.000 2.223 229 W HA 0.079 4.740 4.660 0.001 0.000 0.334 229 W C -1.923 174.491 176.519 -0.175 0.000 1.334 229 W CA -0.800 56.499 57.345 -0.077 0.000 1.246 229 W CB 0.481 29.982 29.460 0.068 0.000 1.184 229 W HN 0.025 nan 8.180 nan 0.000 0.563 230 P HA 0.065 nan 4.420 nan 0.000 0.272 230 P C 0.375 177.609 177.300 -0.111 0.000 1.248 230 P CA 1.383 64.236 63.100 -0.413 0.000 0.799 230 P CB 0.612 31.859 31.700 -0.754 0.000 0.997 231 G N -1.037 107.842 108.800 0.132 0.000 2.179 231 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 231 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 231 G C 0.466 175.426 174.900 0.099 0.000 0.990 231 G CA -0.115 45.184 45.100 0.331 0.000 0.646 231 G HN 0.592 nan 8.290 nan 0.000 0.517 240 I N 0.617 121.220 120.570 0.054 0.000 2.752 240 I HA 0.519 4.690 4.170 0.001 0.000 0.290 240 I C -2.219 173.909 176.117 0.019 0.000 1.507 240 I CA -1.005 60.336 61.300 0.069 0.000 1.038 240 I CB 1.326 39.363 38.000 0.062 0.000 1.390 240 I HN 0.867 nan 8.210 nan 0.000 0.435 241 I N 7.502 128.096 120.570 0.041 0.000 2.354 241 I HA 0.424 4.595 4.170 0.001 0.000 0.292 241 I C -0.627 175.512 176.117 0.037 0.000 0.989 241 I CA -0.527 60.789 61.300 0.026 0.000 1.188 241 I CB 1.827 39.842 38.000 0.026 0.000 1.342 241 I HN 0.483 nan 8.210 nan 0.000 0.457 242 M N 7.078 126.695 119.600 0.030 0.000 2.114 242 M HA 0.479 4.959 4.480 0.001 0.000 0.332 242 M C -0.929 175.396 176.300 0.042 0.000 1.014 242 M CA -0.448 54.875 55.300 0.039 0.000 0.956 242 M CB 1.692 34.311 32.600 0.032 0.000 1.551 242 M HN 0.280 nan 8.290 nan 0.000 0.427 243 I N 5.174 125.772 120.570 0.046 0.000 2.330 243 I HA 0.427 4.598 4.170 0.001 0.000 0.289 243 I C -0.434 175.691 176.117 0.013 0.000 1.001 243 I CA -0.487 60.849 61.300 0.059 0.000 1.193 243 I CB 0.914 38.965 38.000 0.084 0.000 1.345 243 I HN 0.572 nan 8.210 nan 0.000 0.461 244 I N 5.185 125.734 120.570 -0.035 0.000 2.441 244 I HA 0.659 4.830 4.170 0.001 0.000 0.295 244 I C 0.345 176.200 176.117 -0.436 0.000 0.994 244 I CA -0.669 60.546 61.300 -0.141 0.000 1.144 244 I CB 1.572 39.521 38.000 -0.085 0.000 1.314 244 I HN 0.584 nan 8.210 nan 0.000 0.445 245 A N 4.049 126.574 122.820 -0.492 0.000 2.414 245 A HA 0.856 5.177 4.320 0.001 0.000 0.306 245 A C -0.445 176.901 177.584 -0.397 0.000 1.054 245 A CA -0.537 50.993 52.037 -0.845 0.000 0.724 245 A CB 2.131 20.688 19.000 -0.739 0.000 1.267 245 A HN 0.697 nan 8.150 nan 0.000 0.418 246 T N -0.436 113.914 114.554 -0.340 0.000 2.821 246 T HA 0.495 4.846 4.350 0.001 0.000 0.306 246 T C -1.033 173.624 174.700 -0.070 0.000 1.313 246 T CA 0.175 62.185 62.100 -0.150 0.000 1.012 246 T CB 1.502 70.288 68.868 -0.137 0.000 1.298 246 T HN 0.752 nan 8.240 nan 0.000 0.502 247 D N 0.796 121.194 120.400 -0.004 0.000 2.433 247 D HA 0.318 4.959 4.640 0.001 0.000 0.211 247 D C 0.650 176.969 176.300 0.031 0.000 1.114 247 D CA -0.235 53.797 54.000 0.054 0.000 0.837 247 D CB -0.010 40.854 40.800 0.105 0.000 0.984 247 D HN 0.592 nan 8.370 nan 0.000 0.505 248 A N 2.254 124.997 122.820 -0.128 0.000 2.409 248 A HA 0.449 4.770 4.320 0.001 0.000 0.262 248 A C -2.252 175.161 177.584 -0.286 0.000 1.113 248 A CA -1.169 50.570 52.037 -0.497 0.000 0.790 248 A CB 0.121 18.692 19.000 -0.715 0.000 1.046 248 A HN 0.041 nan 8.150 nan 0.000 0.496 249 P HA 0.330 nan 4.420 nan 0.000 0.271 249 P C -1.043 176.184 177.300 -0.121 0.000 1.233 249 P CA 0.534 63.562 63.100 -0.119 0.000 0.764 249 P CB 0.393 32.053 31.700 -0.067 0.000 0.825 250 L N 2.465 123.649 121.223 -0.064 0.000 2.472 250 L HA 0.418 4.759 4.340 0.001 0.000 0.260 250 L C 0.963 177.833 176.870 -0.000 0.000 0.963 250 L CA -0.804 54.011 54.840 -0.041 0.000 0.829 250 L CB 2.501 44.536 42.059 -0.041 0.000 1.348 250 L HN 0.285 nan 8.230 nan 0.000 0.408 251 T N -1.815 112.744 114.554 0.009 0.000 2.788 251 T HA 0.246 4.597 4.350 0.001 0.000 0.287 251 T C 1.316 176.043 174.700 0.045 0.000 1.007 251 T CA 0.098 62.213 62.100 0.025 0.000 1.005 251 T CB 1.448 70.329 68.868 0.022 0.000 1.012 251 T HN 0.720 nan 8.240 nan 0.000 0.530 252 G N -0.100 108.733 108.800 0.055 0.000 2.442 252 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 252 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 252 G C 1.578 176.530 174.900 0.088 0.000 1.141 252 G CA 0.827 45.974 45.100 0.078 0.000 0.763 252 G HN 0.866 nan 8.290 nan 0.000 0.554 253 R N 0.185 120.726 120.500 0.068 0.000 2.073 253 R HA -0.090 4.251 4.340 0.001 0.000 0.234 253 R C 2.632 178.973 176.300 0.068 0.000 1.134 253 R CA 1.759 57.896 56.100 0.062 0.000 0.952 253 R CB -0.365 29.960 30.300 0.042 0.000 0.850 253 R HN 0.439 nan 8.270 nan 0.000 0.433 254 Q N 0.181 120.021 119.800 0.067 0.000 2.170 254 Q HA -0.130 4.211 4.340 0.001 0.000 0.203 254 Q C 2.157 178.221 176.000 0.105 0.000 0.976 254 Q CA 1.337 57.195 55.803 0.091 0.000 0.858 254 Q CB -0.013 28.761 28.738 0.061 0.000 0.907 254 Q HN 0.393 nan 8.270 nan 0.000 0.433 255 L N 0.606 121.880 121.223 0.086 0.000 2.395 255 L HA -0.102 4.239 4.340 0.001 0.000 0.218 255 L C 1.803 178.732 176.870 0.097 0.000 1.130 255 L CA 0.258 55.150 54.840 0.086 0.000 0.826 255 L CB -0.190 41.921 42.059 0.086 0.000 0.941 255 L HN 0.215 nan 8.230 nan 0.000 0.451 256 N N 0.340 119.104 118.700 0.107 0.000 2.216 256 N HA -0.095 4.646 4.740 0.001 0.000 0.183 256 N C 1.899 177.421 175.510 0.021 0.000 1.017 256 N CA 0.975 54.102 53.050 0.128 0.000 0.861 256 N CB -0.022 38.544 38.487 0.131 0.000 0.986 256 N HN 0.330 nan 8.380 nan 0.000 0.428 257 R N 0.395 120.882 120.500 -0.022 0.000 2.073 257 R HA -0.005 4.336 4.340 0.001 0.000 0.234 257 R C 2.177 178.311 176.300 -0.277 0.000 1.134 257 R CA 0.900 56.894 56.100 -0.176 0.000 0.952 257 R CB -0.583 29.683 30.300 -0.056 0.000 0.850 257 R HN 0.009 nan 8.270 nan 0.000 0.433 258 V N 1.471 121.354 119.914 -0.051 0.000 2.287 258 V HA -0.283 3.837 4.120 0.001 0.000 0.248 258 V C 2.538 178.597 176.094 -0.059 0.000 1.053 258 V CA 2.058 64.352 62.300 -0.009 0.000 1.027 258 V CB -0.839 31.033 31.823 0.081 0.000 0.646 258 V HN 0.435 nan 8.190 nan 0.000 0.447 259 A N -0.497 122.321 122.820 -0.003 0.000 1.940 259 A HA -0.269 4.052 4.320 0.001 0.000 0.219 259 A C 2.297 179.897 177.584 0.027 0.000 1.176 259 A CA 2.092 54.162 52.037 0.056 0.000 0.631 259 A CB -0.469 18.626 19.000 0.158 0.000 0.814 259 A HN 0.565 nan 8.150 nan 0.000 0.446 260 K N -0.881 119.429 120.400 -0.150 0.000 2.097 260 K HA -0.110 4.211 4.320 0.001 0.000 0.206 260 K C 2.042 178.474 176.600 -0.280 0.000 1.049 260 K CA 1.079 57.112 56.287 -0.423 0.000 0.933 260 K CB -0.154 31.903 32.500 -0.739 0.000 0.717 260 K HN 0.222 nan 8.250 nan 0.000 0.442 261 R N 0.419 120.752 120.500 -0.279 0.000 2.249 261 R HA -0.062 4.279 4.340 0.001 0.000 0.230 261 R C 2.005 178.253 176.300 -0.087 0.000 1.121 261 R CA 1.018 56.993 56.100 -0.210 0.000 0.997 261 R CB -0.754 29.410 30.300 -0.227 0.000 0.867 261 R HN 0.233 nan 8.270 nan 0.000 0.465 262 A N 1.222 124.016 122.820 -0.045 0.000 2.015 262 A HA -0.080 4.241 4.320 0.001 0.000 0.219 262 A C 1.958 179.537 177.584 -0.008 0.000 1.163 262 A CA 0.844 52.879 52.037 -0.004 0.000 0.646 262 A CB -0.260 18.755 19.000 0.023 0.000 0.806 262 A HN 0.067 nan 8.150 nan 0.000 0.448 263 I N -0.043 120.525 120.570 -0.003 0.000 2.614 263 I HA -0.138 4.033 4.170 0.001 0.000 0.258 263 I C 2.320 178.408 176.117 -0.047 0.000 1.189 263 I CA 0.864 62.159 61.300 -0.009 0.000 1.462 263 I CB -1.323 36.714 38.000 0.062 0.000 1.092 263 I HN 0.126 nan 8.210 nan 0.000 0.442 264 V N 1.391 121.275 119.914 -0.050 0.000 2.343 264 V HA -0.172 3.948 4.120 0.001 0.000 0.247 264 V C 2.657 178.734 176.094 -0.028 0.000 1.051 264 V CA 2.048 64.323 62.300 -0.043 0.000 1.036 264 V CB -1.285 30.516 31.823 -0.036 0.000 0.654 264 V HN 0.495 nan 8.190 nan 0.000 0.451 265 G N -0.281 108.510 108.800 -0.014 0.000 2.403 265 G HA2 -0.201 3.759 3.960 0.001 0.000 0.216 265 G HA3 -0.201 3.759 3.960 0.001 0.000 0.216 265 G C 1.553 176.452 174.900 -0.002 0.000 1.154 265 G CA 0.947 46.051 45.100 0.005 0.000 0.784 265 G HN 0.430 nan 8.290 nan 0.000 0.538 266 L N 1.663 122.861 121.223 -0.042 0.000 1.989 266 L HA 0.089 4.430 4.340 0.001 0.000 0.211 266 L C 3.005 179.802 176.870 -0.121 0.000 1.071 266 L CA 2.407 57.184 54.840 -0.105 0.000 0.749 266 L CB -0.960 40.964 42.059 -0.224 0.000 0.890 266 L HN 0.221 nan 8.230 nan 0.000 0.431 267 A N -0.352 122.380 122.820 -0.146 0.000 1.908 267 A HA -0.248 4.073 4.320 0.001 0.000 0.218 267 A C 2.409 179.910 177.584 -0.139 0.000 1.181 267 A CA 1.972 53.894 52.037 -0.192 0.000 0.627 267 A CB -0.643 18.272 19.000 -0.142 0.000 0.818 267 A HN 0.560 nan 8.150 nan 0.000 0.445 268 R N -0.652 119.811 120.500 -0.061 0.000 2.237 268 R HA -0.073 4.268 4.340 0.001 0.000 0.219 268 R C 1.947 178.241 176.300 -0.010 0.000 1.080 268 R CA 1.534 57.615 56.100 -0.031 0.000 0.995 268 R CB -0.389 29.905 30.300 -0.009 0.000 0.875 268 R HN 0.762 nan 8.270 nan 0.000 0.462 269 T N -3.922 110.657 114.554 0.041 0.000 3.081 269 T HA 0.203 4.554 4.350 0.001 0.000 0.250 269 T C 1.131 175.914 174.700 0.139 0.000 1.100 269 T CA 0.461 62.622 62.100 0.102 0.000 1.038 269 T CB 0.950 69.974 68.868 0.261 0.000 0.962 269 T HN 0.309 nan 8.240 nan 0.000 0.516 270 G N 0.273 109.107 108.800 0.058 0.000 2.181 270 G HA2 0.077 4.038 3.960 0.001 0.000 0.152 270 G HA3 0.077 4.038 3.960 0.001 0.000 0.152 270 G C 0.186 175.079 174.900 -0.011 0.000 1.026 270 G CA -0.531 44.567 45.100 -0.003 0.000 0.699 270 G HN 0.916 nan 8.290 nan 0.000 0.497 271 G N -0.552 108.145 108.800 -0.171 0.000 2.327 271 G HA2 0.527 4.487 3.960 0.001 0.000 0.302 271 G HA3 0.527 4.487 3.960 0.001 0.000 0.302 271 G C 0.211 174.749 174.900 -0.603 0.000 1.113 271 G CA -0.482 44.413 45.100 -0.342 0.000 0.921 271 G HN 0.269 nan 8.290 nan 0.000 0.425 272 Y N 1.978 122.082 120.300 -0.325 0.000 2.467 272 Y HA 0.381 4.932 4.550 0.001 0.000 0.250 272 Y C 1.726 177.381 175.900 -0.408 0.000 1.155 272 Y CA -0.067 57.797 58.100 -0.393 0.000 1.249 272 Y CB 0.484 38.618 38.460 -0.544 0.000 1.146 272 Y HN 0.845 nan 8.280 nan 0.000 0.524 273 A N -0.306 122.329 122.820 -0.309 0.000 2.578 273 A HA -0.275 4.045 4.320 0.001 0.000 0.298 273 A C -0.430 177.113 177.584 -0.067 0.000 1.472 273 A CA 0.071 52.002 52.037 -0.176 0.000 0.734 273 A CB -2.856 16.082 19.000 -0.103 0.000 1.091 273 A HN 0.340 nan 8.150 nan 0.000 0.426 274 Y N -0.296 120.035 120.300 0.050 0.000 2.459 274 Y HA 0.139 4.689 4.550 0.001 0.000 0.349 274 Y C 1.801 177.683 175.900 -0.029 0.000 1.266 274 Y CA 0.380 58.493 58.100 0.020 0.000 1.483 274 Y CB 0.127 38.596 38.460 0.015 0.000 1.362 274 Y HN 0.700 nan 8.280 nan 0.000 0.628 275 N N 0.554 119.333 118.700 0.133 0.000 2.091 275 N HA -0.176 4.565 4.740 0.001 0.000 0.193 275 N C 1.676 177.091 175.510 -0.159 0.000 1.021 275 N CA 1.900 54.951 53.050 0.002 0.000 0.862 275 N CB -0.408 38.057 38.487 -0.036 0.000 1.018 275 N HN 0.853 nan 8.380 nan 0.000 0.429 276 G N -1.449 107.190 108.800 -0.268 0.000 3.233 276 G HA2 0.082 4.042 3.960 0.001 0.000 0.227 276 G HA3 0.082 4.042 3.960 0.001 0.000 0.227 276 G C -0.238 174.547 174.900 -0.191 0.000 1.175 276 G CA -0.248 44.483 45.100 -0.615 0.000 0.781 276 G HN 0.276 nan 8.290 nan 0.000 0.542 277 S N 0.601 116.297 115.700 -0.006 0.000 2.410 277 S HA 0.513 4.984 4.470 0.001 0.000 0.304 277 S C 0.746 175.391 174.600 0.075 0.000 1.095 277 S CA -0.412 57.825 58.200 0.061 0.000 1.089 277 S CB 0.607 63.840 63.200 0.055 0.000 0.968 277 S HN 0.287 nan 8.310 nan 0.000 0.480 278 G N 3.923 112.790 108.800 0.112 0.000 2.508 278 G HA2 0.287 4.248 3.960 0.001 0.000 0.301 278 G HA3 0.287 4.248 3.960 0.001 0.000 0.301 278 G C -0.810 174.097 174.900 0.012 0.000 0.965 278 G CA -0.495 44.657 45.100 0.087 0.000 1.339 278 G HN 0.664 nan 8.290 nan 0.000 0.455 279 D N 2.267 122.645 120.400 -0.037 0.000 2.392 279 D HA 0.470 5.111 4.640 0.001 0.000 0.228 279 D C 0.151 176.397 176.300 -0.089 0.000 1.074 279 D CA 0.117 54.064 54.000 -0.088 0.000 0.838 279 D CB 1.823 42.534 40.800 -0.149 0.000 1.067 279 D HN 0.239 nan 8.370 nan 0.000 0.511 280 I N 0.937 121.472 120.570 -0.058 0.000 2.686 280 I HA 0.628 4.799 4.170 0.001 0.000 0.295 280 I C -0.667 175.450 176.117 -0.000 0.000 1.114 280 I CA -1.083 60.188 61.300 -0.048 0.000 1.038 280 I CB 2.216 40.191 38.000 -0.042 0.000 1.238 280 I HN 0.292 nan 8.210 nan 0.000 0.420 281 A N 4.860 127.707 122.820 0.045 0.000 2.371 281 A HA 0.804 5.125 4.320 0.001 0.000 0.311 281 A C -1.476 176.162 177.584 0.090 0.000 1.068 281 A CA -0.633 51.452 52.037 0.080 0.000 0.744 281 A CB 2.012 21.090 19.000 0.130 0.000 1.239 281 A HN 0.474 nan 8.150 nan 0.000 0.435 282 V N 1.801 121.756 119.914 0.069 0.000 2.588 282 V HA 0.833 4.954 4.120 0.001 0.000 0.304 282 V C -0.241 175.913 176.094 0.100 0.000 1.042 282 V CA 0.125 62.470 62.300 0.075 0.000 0.877 282 V CB 1.477 33.330 31.823 0.050 0.000 0.996 282 V HN 1.726 nan 8.190 nan 0.000 0.425 283 A N 6.685 129.570 122.820 0.107 0.000 2.386 283 A HA 1.001 5.322 4.320 0.001 0.000 0.311 283 A C -1.094 176.574 177.584 0.139 0.000 1.068 283 A CA -0.521 51.549 52.037 0.055 0.000 0.743 283 A CB 1.386 20.399 19.000 0.021 0.000 1.258 283 A HN 1.598 nan 8.150 nan 0.000 0.429 284 F N 0.246 120.205 119.950 0.015 0.000 2.626 284 F HA 0.852 5.380 4.527 0.001 0.000 0.311 284 F C -0.356 175.454 175.800 0.017 0.000 1.088 284 F CA -0.895 57.113 58.000 0.014 0.000 0.949 284 F CB 1.513 40.515 39.000 0.005 0.000 1.322 284 F HN 0.505 nan 8.300 nan 0.000 0.461 285 S N -0.184 115.652 115.700 0.228 0.000 2.503 285 S HA 0.503 4.974 4.470 0.001 0.000 0.301 285 S C 0.414 175.155 174.600 0.236 0.000 1.087 285 S CA 0.085 58.356 58.200 0.119 0.000 1.042 285 S CB 1.407 64.634 63.200 0.046 0.000 1.043 285 S HN 1.047 nan 8.310 nan 0.000 0.489 286 T N 1.534 116.199 114.554 0.184 0.000 3.107 286 T HA 0.279 4.629 4.350 0.001 0.000 0.249 286 T C 1.751 176.517 174.700 0.111 0.000 1.096 286 T CA 0.447 62.663 62.100 0.193 0.000 1.012 286 T CB -0.113 68.869 68.868 0.190 0.000 0.977 286 T HN 0.619 nan 8.240 nan 0.000 0.527 287 A N 2.816 125.683 122.820 0.078 0.000 1.883 287 A HA 0.011 4.332 4.320 0.001 0.000 0.217 287 A C 1.214 178.824 177.584 0.043 0.000 1.186 287 A CA 0.780 52.848 52.037 0.052 0.000 0.624 287 A CB -0.382 18.631 19.000 0.021 0.000 0.822 287 A HN 0.558 nan 8.150 nan 0.000 0.444 288 N N 0.776 119.504 118.700 0.046 0.000 2.408 288 N HA 0.339 5.080 4.740 0.001 0.000 0.280 288 N C -1.063 174.472 175.510 0.042 0.000 1.002 288 N CA -0.392 52.679 53.050 0.036 0.000 0.907 288 N CB 1.168 39.673 38.487 0.029 0.000 1.161 288 N HN 0.142 nan 8.380 nan 0.000 0.488 289 R N 2.032 122.547 120.500 0.024 0.000 2.255 289 R HA 0.421 4.762 4.340 0.001 0.000 0.326 289 R C -0.112 176.198 176.300 0.017 0.000 0.986 289 R CA -0.661 55.451 56.100 0.020 0.000 0.847 289 R CB 0.896 31.185 30.300 -0.018 0.000 1.111 289 R HN 0.492 nan 8.270 nan 0.000 0.452 290 I N 4.342 124.925 120.570 0.022 0.000 2.297 290 I HA 0.174 4.345 4.170 0.001 0.000 0.291 290 I C 0.464 176.584 176.117 0.004 0.000 1.033 290 I CA -0.881 60.423 61.300 0.007 0.000 1.253 290 I CB 0.619 38.619 38.000 0.000 0.000 1.396 290 I HN 0.080 nan 8.210 nan 0.000 0.476 291 K N 4.830 125.234 120.400 0.006 0.000 2.368 291 K HA 0.031 4.352 4.320 0.001 0.000 0.282 291 K C 1.015 177.610 176.600 -0.008 0.000 1.035 291 K CA -0.249 56.053 56.287 0.025 0.000 0.973 291 K CB 0.821 33.348 32.500 0.046 0.000 0.957 291 K HN 0.466 nan 8.250 nan 0.000 0.474 292 H N 2.161 121.141 119.070 -0.150 0.000 2.353 292 H HA -0.144 4.413 4.556 0.001 0.000 0.300 292 H C 0.453 175.570 175.328 -0.351 0.000 1.090 292 H CA 1.962 57.805 56.048 -0.341 0.000 1.327 292 H CB 0.099 29.525 29.762 -0.560 0.000 1.383 292 H HN 0.598 nan 8.280 nan 0.000 0.508 293 Y N 0.334 120.598 120.300 -0.060 0.000 2.461 293 Y HA 0.139 4.689 4.550 0.001 0.000 0.277 293 Y C 0.593 176.448 175.900 -0.075 0.000 1.182 293 Y CA 0.057 58.103 58.100 -0.090 0.000 1.276 293 Y CB -0.093 38.368 38.460 0.003 0.000 1.087 293 Y HN 0.187 nan 8.280 nan 0.000 0.519 294 E N 1.055 121.269 120.200 0.023 0.000 2.415 294 E HA 0.014 4.365 4.350 0.001 0.000 0.263 294 E C 0.598 177.194 176.600 -0.008 0.000 0.995 294 E CA 0.483 56.891 56.400 0.013 0.000 0.915 294 E CB 0.560 30.256 29.700 -0.006 0.000 0.951 294 E HN -0.036 nan 8.360 nan 0.000 0.449 295 K N 2.827 123.232 120.400 0.007 0.000 2.450 295 K HA 0.200 4.521 4.320 0.001 0.000 0.206 295 K C -0.258 176.341 176.600 -0.002 0.000 1.148 295 K CA 0.096 56.383 56.287 -0.001 0.000 1.014 295 K CB 0.636 33.142 32.500 0.010 0.000 0.966 295 K HN 0.524 nan 8.250 nan 0.000 0.566 296 E N 1.260 121.461 120.200 0.002 0.000 2.283 296 E HA 0.218 4.569 4.350 0.001 0.000 0.271 296 E C -0.432 176.167 176.600 -0.001 0.000 1.031 296 E CA -0.564 55.836 56.400 0.001 0.000 0.868 296 E CB 2.057 31.759 29.700 0.003 0.000 1.094 296 E HN -0.268 nan 8.360 nan 0.000 0.401 297 V N 3.986 123.899 119.914 -0.001 0.000 2.814 297 V HA -0.047 4.074 4.120 0.001 0.000 0.307 297 V C 0.587 176.681 176.094 -0.000 0.000 1.089 297 V CA 0.820 63.119 62.300 -0.001 0.000 1.212 297 V CB -0.303 31.520 31.823 -0.001 0.000 0.912 297 V HN 0.464 nan 8.190 nan 0.000 0.497 298 I N 1.226 121.796 120.570 -0.000 0.000 3.133 298 I HA 0.743 4.913 4.170 0.001 0.000 0.311 298 I C -0.540 175.579 176.117 0.003 0.000 1.072 298 I CA -0.947 60.354 61.300 0.002 0.000 1.015 298 I CB 2.283 40.283 38.000 0.001 0.000 1.233 298 I HN 0.347 nan 8.210 nan 0.000 0.473 299 E N 3.270 123.473 120.200 0.004 0.000 2.207 299 E HA 0.470 4.821 4.350 0.001 0.000 0.250 299 E C -0.969 175.635 176.600 0.006 0.000 0.890 299 E CA -0.359 56.044 56.400 0.005 0.000 0.749 299 E CB 2.159 31.862 29.700 0.005 0.000 1.193 299 E HN 0.521 nan 8.360 nan 0.000 0.423 300 I N 2.724 123.297 120.570 0.006 0.000 2.396 300 I HA 0.112 4.283 4.170 0.001 0.000 0.289 300 I C 0.656 176.776 176.117 0.005 0.000 1.056 300 I CA -0.201 61.103 61.300 0.007 0.000 1.365 300 I CB 0.565 38.569 38.000 0.007 0.000 1.407 300 I HN 0.034 nan 8.210 nan 0.000 0.509 301 K N 5.552 125.955 120.400 0.006 0.000 2.249 301 K HA 0.717 5.038 4.320 0.001 0.000 0.280 301 K C -0.488 176.106 176.600 -0.010 0.000 1.033 301 K CA -0.323 55.965 56.287 0.003 0.000 0.946 301 K CB 1.381 33.888 32.500 0.012 0.000 1.005 301 K HN 0.743 nan 8.250 nan 0.000 0.469 302 A N 3.199 126.009 122.820 -0.017 0.000 2.566 302 A HA 0.414 4.735 4.320 0.001 0.000 0.297 302 A C -1.145 176.411 177.584 -0.046 0.000 1.059 302 A CA -0.857 51.157 52.037 -0.038 0.000 0.691 302 A CB 0.806 19.791 19.000 -0.025 0.000 1.282 302 A HN 0.610 nan 8.150 nan 0.000 0.401 303 L N 2.038 123.211 121.223 -0.084 0.000 2.417 303 L HA 0.360 4.701 4.340 0.001 0.000 0.268 303 L C -2.090 174.739 176.870 -0.068 0.000 1.158 303 L CA -1.706 53.084 54.840 -0.084 0.000 0.819 303 L CB 0.824 42.793 42.059 -0.150 0.000 1.112 303 L HN 0.431 nan 8.230 nan 0.000 0.458 304 P HA 0.044 nan 4.420 nan 0.000 0.271 304 P C -0.089 177.171 177.300 -0.067 0.000 1.218 304 P CA -0.306 62.768 63.100 -0.043 0.000 0.780 304 P CB 0.597 32.279 31.700 -0.029 0.000 0.901 305 D N 0.660 121.027 120.400 -0.055 0.000 2.265 305 D HA -0.131 4.509 4.640 0.001 0.000 0.208 305 D C 1.533 177.775 176.300 -0.097 0.000 0.977 305 D CA 1.542 55.498 54.000 -0.074 0.000 0.871 305 D CB -0.141 40.647 40.800 -0.020 0.000 0.925 305 D HN 0.415 nan 8.370 nan 0.000 0.485 306 S N 0.119 115.780 115.700 -0.065 0.000 2.515 306 S HA -0.067 4.404 4.470 0.001 0.000 0.231 306 S C 1.881 176.434 174.600 -0.077 0.000 0.987 306 S CA 0.677 58.843 58.200 -0.058 0.000 0.936 306 S CB -0.075 63.107 63.200 -0.031 0.000 0.766 306 S HN 0.229 nan 8.310 nan 0.000 0.528 307 V N -0.659 119.195 119.914 -0.099 0.000 3.528 307 V HA 0.446 4.567 4.120 0.001 0.000 0.294 307 V C 1.420 177.417 176.094 -0.161 0.000 1.404 307 V CA -0.089 62.154 62.300 -0.095 0.000 1.065 307 V CB -0.672 31.121 31.823 -0.050 0.000 0.904 307 V HN 0.631 nan 8.190 nan 0.000 0.435 308 I N -1.874 118.530 120.570 -0.277 0.000 3.684 308 I HA 0.201 4.372 4.170 0.001 0.000 0.304 308 I C 1.901 177.629 176.117 -0.648 0.000 1.278 308 I CA 0.534 61.575 61.300 -0.432 0.000 1.272 308 I CB -0.216 37.482 38.000 -0.503 0.000 1.029 308 I HN 0.077 nan 8.210 nan 0.000 0.458 309 S N 2.389 117.800 115.700 -0.481 0.000 2.402 309 S HA -0.057 4.414 4.470 0.001 0.000 0.233 309 S C -0.434 174.079 174.600 -0.144 0.000 1.030 309 S CA 1.666 59.659 58.200 -0.345 0.000 1.003 309 S CB -1.104 62.038 63.200 -0.097 0.000 0.813 309 S HN 0.461 nan 8.310 nan 0.000 0.477 310 P HA -0.025 nan 4.420 nan 0.000 0.217 310 P C 1.258 178.451 177.300 -0.179 0.000 1.150 310 P CA 0.824 63.887 63.100 -0.060 0.000 0.832 310 P CB -0.076 31.585 31.700 -0.065 0.000 0.787 311 L N -2.641 118.464 121.223 -0.196 0.000 2.093 311 L HA -0.140 4.201 4.340 0.001 0.000 0.208 311 L C 2.292 179.202 176.870 0.067 0.000 1.085 311 L CA 1.129 55.890 54.840 -0.133 0.000 0.755 311 L CB -0.905 41.060 42.059 -0.157 0.000 0.904 311 L HN -0.067 nan 8.230 nan 0.000 0.435 312 F N 0.842 120.755 119.950 -0.062 0.000 2.095 312 F HA -0.234 4.294 4.527 0.001 0.000 0.298 312 F C 2.629 178.421 175.800 -0.013 0.000 1.104 312 F CA 1.373 59.350 58.000 -0.038 0.000 1.232 312 F CB -0.892 38.091 39.000 -0.027 0.000 0.987 312 F HN 0.064 nan 8.300 nan 0.000 0.475 313 K N 0.343 120.878 120.400 0.225 0.000 2.025 313 K HA -0.088 4.233 4.320 0.001 0.000 0.207 313 K C 2.266 178.967 176.600 0.169 0.000 1.049 313 K CA 1.286 57.699 56.287 0.210 0.000 0.933 313 K CB -0.325 32.373 32.500 0.329 0.000 0.714 313 K HN 0.084 nan 8.250 nan 0.000 0.438 314 A N 0.559 123.399 122.820 0.033 0.000 1.978 314 A HA -0.167 4.154 4.320 0.001 0.000 0.220 314 A C 2.135 179.732 177.584 0.021 0.000 1.170 314 A CA 2.270 54.281 52.037 -0.044 0.000 0.636 314 A CB -1.080 17.739 19.000 -0.302 0.000 0.810 314 A HN 0.501 nan 8.150 nan 0.000 0.448 315 T N 0.254 114.826 114.554 0.031 0.000 2.708 315 T HA -0.012 4.339 4.350 0.001 0.000 0.266 315 T C 2.260 176.982 174.700 0.038 0.000 1.037 315 T CA 1.600 63.717 62.100 0.029 0.000 1.146 315 T CB -0.495 68.394 68.868 0.035 0.000 0.865 315 T HN 0.620 nan 8.240 nan 0.000 0.435 316 A N 1.554 124.405 122.820 0.052 0.000 1.908 316 A HA -0.161 4.160 4.320 0.001 0.000 0.218 316 A C 2.230 179.849 177.584 0.058 0.000 1.181 316 A CA 1.712 53.775 52.037 0.045 0.000 0.627 316 A CB -0.579 18.450 19.000 0.048 0.000 0.818 316 A HN 0.565 nan 8.150 nan 0.000 0.445 317 E N -0.431 119.821 120.200 0.086 0.000 2.031 317 E HA -0.128 4.223 4.350 0.001 0.000 0.193 317 E C 2.396 179.041 176.600 0.075 0.000 0.994 317 E CA 1.007 57.463 56.400 0.094 0.000 0.800 317 E CB -0.298 29.494 29.700 0.153 0.000 0.752 317 E HN 0.605 nan 8.360 nan 0.000 0.447 318 A N 0.856 123.716 122.820 0.067 0.000 1.902 318 A HA -0.157 4.164 4.320 0.001 0.000 0.217 318 A C 2.487 180.106 177.584 0.059 0.000 1.181 318 A CA 1.273 53.345 52.037 0.058 0.000 0.623 318 A CB -0.675 18.350 19.000 0.042 0.000 0.818 318 A HN 0.125 nan 8.150 nan 0.000 0.443 319 V N -0.086 119.860 119.914 0.052 0.000 2.295 319 V HA -0.264 3.857 4.120 0.001 0.000 0.246 319 V C 2.525 178.661 176.094 0.071 0.000 1.049 319 V CA 2.288 64.622 62.300 0.056 0.000 1.024 319 V CB -0.689 31.157 31.823 0.039 0.000 0.648 319 V HN 0.755 nan 8.190 nan 0.000 0.447 320 E N -0.075 120.162 120.200 0.063 0.000 2.051 320 E HA -0.286 4.065 4.350 0.001 0.000 0.192 320 E C 2.322 178.965 176.600 0.071 0.000 0.991 320 E CA 1.655 58.096 56.400 0.068 0.000 0.799 320 E CB -0.088 29.642 29.700 0.049 0.000 0.748 320 E HN 0.684 nan 8.360 nan 0.000 0.449 321 E N -0.304 119.932 120.200 0.060 0.000 2.107 321 E HA -0.163 4.188 4.350 0.001 0.000 0.191 321 E C 1.939 178.577 176.600 0.063 0.000 0.982 321 E CA 0.753 57.184 56.400 0.052 0.000 0.809 321 E CB -0.067 29.661 29.700 0.046 0.000 0.756 321 E HN 0.307 nan 8.360 nan 0.000 0.459 322 A N 1.212 124.078 122.820 0.077 0.000 1.908 322 A HA -0.184 4.137 4.320 0.001 0.000 0.218 322 A C 2.131 179.779 177.584 0.106 0.000 1.181 322 A CA 1.276 53.369 52.037 0.092 0.000 0.627 322 A CB -0.622 18.438 19.000 0.099 0.000 0.818 322 A HN 0.292 nan 8.150 nan 0.000 0.445 323 I N -0.118 120.529 120.570 0.128 0.000 2.179 323 I HA -0.245 3.926 4.170 0.001 0.000 0.242 323 I C 2.182 178.384 176.117 0.141 0.000 1.088 323 I CA 0.954 62.360 61.300 0.176 0.000 1.357 323 I CB -0.252 37.910 38.000 0.270 0.000 1.051 323 I HN 0.249 nan 8.210 nan 0.000 0.409 324 I N 0.810 121.440 120.570 0.100 0.000 2.226 324 I HA -0.261 3.910 4.170 0.001 0.000 0.245 324 I C 2.228 178.359 176.117 0.023 0.000 1.100 324 I CA 1.509 62.835 61.300 0.044 0.000 1.374 324 I CB -1.598 36.406 38.000 0.008 0.000 1.057 324 I HN 0.332 nan 8.210 nan 0.000 0.413 325 N N 1.153 119.875 118.700 0.036 0.000 2.104 325 N HA -0.172 4.569 4.740 0.001 0.000 0.190 325 N C 2.054 177.583 175.510 0.031 0.000 1.024 325 N CA 1.855 54.920 53.050 0.026 0.000 0.853 325 N CB -0.447 38.065 38.487 0.040 0.000 1.008 325 N HN 0.463 nan 8.380 nan 0.000 0.424 326 S N 0.676 116.410 115.700 0.056 0.000 2.400 326 S HA -0.071 4.400 4.470 0.001 0.000 0.232 326 S C 2.102 176.721 174.600 0.032 0.000 1.025 326 S CA 0.753 58.986 58.200 0.055 0.000 0.993 326 S CB -0.588 62.657 63.200 0.075 0.000 0.808 326 S HN 0.258 nan 8.310 nan 0.000 0.478 327 L N 0.413 121.649 121.223 0.021 0.000 2.068 327 L HA 0.138 4.479 4.340 0.001 0.000 0.204 327 L C 2.579 179.413 176.870 -0.060 0.000 1.076 327 L CA 0.841 55.672 54.840 -0.016 0.000 0.753 327 L CB -0.530 41.507 42.059 -0.037 0.000 0.910 327 L HN 0.283 nan 8.230 nan 0.000 0.439 328 L N -0.545 120.643 121.223 -0.058 0.000 2.201 328 L HA -0.133 4.208 4.340 0.001 0.000 0.212 328 L C 2.239 179.083 176.870 -0.043 0.000 1.105 328 L CA 0.884 55.682 54.840 -0.069 0.000 0.775 328 L CB -0.356 41.668 42.059 -0.059 0.000 0.913 328 L HN 0.297 nan 8.230 nan 0.000 0.440 329 E N 0.242 120.430 120.200 -0.019 0.000 2.474 329 E HA 0.172 4.523 4.350 0.001 0.000 0.194 329 E C 0.758 177.357 176.600 -0.003 0.000 1.041 329 E CA 0.099 56.495 56.400 -0.008 0.000 0.874 329 E CB 0.416 30.121 29.700 0.007 0.000 0.914 329 E HN 0.340 nan 8.360 nan 0.000 0.498 330 A N 2.067 124.885 122.820 -0.003 0.000 2.304 330 A HA 0.433 4.753 4.320 0.001 0.000 0.271 330 A C 0.280 177.869 177.584 0.009 0.000 1.091 330 A CA -0.412 51.630 52.037 0.008 0.000 0.812 330 A CB 0.332 19.345 19.000 0.022 0.000 1.056 330 A HN 0.110 nan 8.150 nan 0.000 0.489 331 R N -0.052 120.458 120.500 0.017 0.000 2.803 331 R HA 0.647 4.988 4.340 0.001 0.000 0.276 331 R C -0.593 175.724 176.300 0.028 0.000 0.978 331 R CA -0.382 55.731 56.100 0.021 0.000 0.939 331 R CB 0.094 30.401 30.300 0.011 0.000 1.179 331 R HN 0.412 nan 8.270 nan 0.000 0.472 332 T N 2.867 117.439 114.554 0.031 0.000 2.946 332 T HA 0.195 4.546 4.350 0.001 0.000 0.311 332 T C 0.009 174.686 174.700 -0.039 0.000 1.063 332 T CA 0.266 62.360 62.100 -0.010 0.000 1.139 332 T CB 0.109 68.939 68.868 -0.063 0.000 0.994 332 T HN 0.611 nan 8.240 nan 0.000 0.547 333 M N 3.115 122.683 119.600 -0.053 0.000 2.414 333 M HA 0.320 4.801 4.480 0.001 0.000 0.287 333 M C -1.884 174.397 176.300 -0.032 0.000 1.181 333 M CA -0.864 54.416 55.300 -0.034 0.000 0.933 333 M CB 2.151 34.752 32.600 0.001 0.000 1.732 333 M HN 0.726 nan 8.290 nan 0.000 0.486 334 D N 1.988 122.369 120.400 -0.032 0.000 2.384 334 D HA 0.877 5.518 4.640 0.001 0.000 0.250 334 D C -0.366 175.930 176.300 -0.007 0.000 1.029 334 D CA -0.240 53.750 54.000 -0.016 0.000 0.990 334 D CB 2.234 43.014 40.800 -0.033 0.000 1.175 334 D HN 0.793 nan 8.370 nan 0.000 0.532 335 G N -0.503 108.289 108.800 -0.013 0.000 2.772 335 G HA2 0.435 4.396 3.960 0.001 0.000 0.284 335 G HA3 0.435 4.396 3.960 0.001 0.000 0.284 335 G C -1.032 173.804 174.900 -0.106 0.000 1.217 335 G CA -0.855 44.220 45.100 -0.041 0.000 0.831 335 G HN 0.727 nan 8.290 nan 0.000 0.523 336 R N 0.240 120.657 120.500 -0.139 0.000 2.523 336 R HA 0.276 4.617 4.340 0.001 0.000 0.281 336 R C -0.338 175.709 176.300 -0.422 0.000 0.969 336 R CA 1.064 57.034 56.100 -0.216 0.000 1.093 336 R CB -0.173 30.022 30.300 -0.174 0.000 0.917 336 R HN 0.464 nan 8.270 nan 0.000 0.408 337 D N 1.489 121.687 120.400 -0.335 0.000 3.012 337 D HA -0.217 4.424 4.640 0.001 0.000 0.222 337 D C -0.578 175.543 176.300 -0.299 0.000 1.167 337 D CA 1.362 55.137 54.000 -0.375 0.000 0.854 337 D CB -1.049 39.390 40.800 -0.602 0.000 1.107 337 D HN 0.885 nan 8.370 nan 0.000 0.421 338 N N -1.033 117.553 118.700 -0.190 0.000 2.782 338 N HA -0.221 4.520 4.740 0.001 0.000 0.251 338 N C -0.093 175.424 175.510 0.010 0.000 1.101 338 N CA 1.115 54.122 53.050 -0.073 0.000 0.764 338 N CB -1.836 36.630 38.487 -0.034 0.000 1.122 338 N HN 0.660 nan 8.380 nan 0.000 0.561 339 H N -0.373 118.615 119.070 -0.138 0.000 2.771 339 H HA 0.357 4.914 4.556 0.001 0.000 0.364 339 H C 0.734 176.045 175.328 -0.029 0.000 1.133 339 H CA 0.078 56.026 56.048 -0.167 0.000 1.423 339 H CB 0.949 30.360 29.762 -0.586 0.000 1.425 339 H HN 0.092 nan 8.280 nan 0.000 0.606 340 V N 0.441 120.489 119.914 0.223 0.000 3.012 340 V HA 0.572 4.692 4.120 0.001 0.000 0.307 340 V C -0.801 175.420 176.094 0.212 0.000 1.166 340 V CA -1.200 61.180 62.300 0.133 0.000 0.974 340 V CB 2.313 34.137 31.823 0.001 0.000 1.040 340 V HN 0.650 nan 8.190 nan 0.000 0.428 341 R N 2.460 123.039 120.500 0.132 0.000 2.451 341 R HA 0.529 4.870 4.340 0.001 0.000 0.307 341 R C -1.529 174.874 176.300 0.172 0.000 0.965 341 R CA -0.457 55.767 56.100 0.206 0.000 0.865 341 R CB 1.568 31.979 30.300 0.185 0.000 1.174 341 R HN 0.894 nan 8.270 nan 0.000 0.455 342 Y N 0.597 121.067 120.300 0.284 0.000 2.304 342 Y HA 0.371 4.921 4.550 0.001 0.000 0.327 342 Y C 1.134 177.223 175.900 0.314 0.000 1.209 342 Y CA -0.155 58.150 58.100 0.341 0.000 1.299 342 Y CB 0.906 39.693 38.460 0.546 0.000 1.249 342 Y HN 0.589 nan 8.280 nan 0.000 0.519 343 A N 3.047 126.052 122.820 0.309 0.000 2.388 343 A HA 0.355 4.676 4.320 0.001 0.000 0.257 343 A C -0.592 176.951 177.584 -0.068 0.000 1.095 343 A CA -0.694 51.408 52.037 0.108 0.000 0.791 343 A CB 0.065 19.097 19.000 0.054 0.000 1.029 343 A HN 0.767 nan 8.150 nan 0.000 0.489 344 L N 4.934 125.933 121.223 -0.373 0.000 2.660 344 L HA 0.148 4.489 4.340 0.001 0.000 0.272 344 L C -1.684 174.859 176.870 -0.546 0.000 1.194 344 L CA -0.858 53.487 54.840 -0.825 0.000 0.945 344 L CB -0.043 41.546 42.059 -0.784 0.000 1.212 344 L HN 0.476 nan 8.230 nan 0.000 0.490 345 P HA -0.019 nan 4.420 nan 0.000 0.263 345 P C -0.137 176.947 177.300 -0.360 0.000 1.247 345 P CA 0.138 62.942 63.100 -0.494 0.000 0.876 345 P CB 0.362 31.516 31.700 -0.911 0.000 0.928 346 K N 2.033 122.301 120.400 -0.219 0.000 2.147 346 K HA -0.204 4.117 4.320 0.001 0.000 0.205 346 K C 1.868 178.395 176.600 -0.122 0.000 1.049 346 K CA 1.397 57.585 56.287 -0.164 0.000 0.936 346 K CB 0.010 32.444 32.500 -0.110 0.000 0.722 346 K HN 0.347 nan 8.250 nan 0.000 0.446 347 E N 1.511 121.656 120.200 -0.090 0.000 2.031 347 E HA -0.192 4.159 4.350 0.001 0.000 0.193 347 E C 1.745 178.309 176.600 -0.060 0.000 0.994 347 E CA 1.514 57.885 56.400 -0.049 0.000 0.800 347 E CB 0.020 29.716 29.700 -0.006 0.000 0.752 347 E HN 0.113 nan 8.360 nan 0.000 0.447 348 E N 0.166 120.309 120.200 -0.094 0.000 2.153 348 E HA -0.158 4.193 4.350 0.001 0.000 0.194 348 E C 2.114 178.649 176.600 -0.109 0.000 0.988 348 E CA 0.709 57.056 56.400 -0.087 0.000 0.811 348 E CB -0.464 29.149 29.700 -0.145 0.000 0.746 348 E HN 0.293 nan 8.360 nan 0.000 0.466 349 L N 0.799 121.922 121.223 -0.166 0.000 2.017 349 L HA -0.155 4.185 4.340 0.001 0.000 0.208 349 L C 2.212 179.031 176.870 -0.085 0.000 1.073 349 L CA 1.520 56.267 54.840 -0.154 0.000 0.745 349 L CB -0.672 41.272 42.059 -0.192 0.000 0.894 349 L HN 0.069 nan 8.230 nan 0.000 0.432 350 L N -0.706 120.477 121.223 -0.068 0.000 2.042 350 L HA -0.234 4.107 4.340 0.001 0.000 0.210 350 L C 2.810 179.674 176.870 -0.010 0.000 1.076 350 L CA 1.523 56.342 54.840 -0.036 0.000 0.749 350 L CB -0.620 41.420 42.059 -0.031 0.000 0.893 350 L HN 0.300 nan 8.230 nan 0.000 0.432 351 R N -0.010 120.487 120.500 -0.005 0.000 2.096 351 R HA -0.116 4.225 4.340 0.001 0.000 0.235 351 R C 2.240 178.567 176.300 0.045 0.000 1.127 351 R CA 1.264 57.374 56.100 0.017 0.000 0.968 351 R CB -0.371 29.941 30.300 0.021 0.000 0.861 351 R HN 0.376 nan 8.270 nan 0.000 0.440 352 I N 0.426 121.024 120.570 0.048 0.000 2.252 352 I HA -0.256 3.914 4.170 0.001 0.000 0.245 352 I C 2.378 178.599 176.117 0.173 0.000 1.102 352 I CA 0.941 62.313 61.300 0.121 0.000 1.385 352 I CB -0.173 37.855 38.000 0.046 0.000 1.064 352 I HN 0.102 nan 8.210 nan 0.000 0.414 353 M N 0.150 119.787 119.600 0.060 0.000 2.065 353 M HA -0.236 4.245 4.480 0.001 0.000 0.259 353 M C 2.438 178.795 176.300 0.094 0.000 1.069 353 M CA 1.743 57.075 55.300 0.053 0.000 1.110 353 M CB -1.446 31.151 32.600 -0.004 0.000 1.328 353 M HN 0.185 nan 8.290 nan 0.000 0.405 354 R N -0.007 120.528 120.500 0.058 0.000 2.120 354 R HA -0.152 4.189 4.340 0.001 0.000 0.234 354 R C 2.318 178.644 176.300 0.043 0.000 1.123 354 R CA 1.529 57.653 56.100 0.040 0.000 0.975 354 R CB -0.151 30.160 30.300 0.019 0.000 0.866 354 R HN 0.253 nan 8.270 nan 0.000 0.446 355 R N -0.972 119.568 120.500 0.066 0.000 2.148 355 R HA -0.122 4.218 4.340 0.001 0.000 0.227 355 R C 0.539 176.770 176.300 -0.115 0.000 1.103 355 R CA 1.218 57.310 56.100 -0.014 0.000 0.983 355 R CB 0.073 30.374 30.300 0.002 0.000 0.874 355 R HN 0.277 nan 8.270 nan 0.000 0.451 356 Y N -0.773 119.519 120.300 -0.013 0.000 2.625 356 Y HA 0.284 4.834 4.550 0.001 0.000 0.285 356 Y C 1.264 177.157 175.900 -0.012 0.000 1.168 356 Y CA 0.271 58.364 58.100 -0.012 0.000 1.250 356 Y CB 0.932 39.383 38.460 -0.014 0.000 1.130 356 Y HN 0.282 nan 8.280 nan 0.000 0.526 357 G N 0.162 109.003 108.800 0.069 0.000 2.184 357 G HA2 -0.334 3.627 3.960 0.001 0.000 0.264 357 G HA3 -0.334 3.627 3.960 0.001 0.000 0.264 357 G C 0.745 175.672 174.900 0.044 0.000 0.975 357 G CA 0.104 45.229 45.100 0.041 0.000 0.642 357 G HN 0.256 nan 8.290 nan 0.000 0.536 358 R N -0.535 120.002 120.500 0.063 0.000 2.574 358 R HA 0.862 5.203 4.340 0.001 0.000 0.266 358 R C 1.438 177.750 176.300 0.019 0.000 1.157 358 R CA 0.057 56.179 56.100 0.036 0.000 1.187 358 R CB -0.108 30.211 30.300 0.032 0.000 1.179 358 R HN 0.798 nan 8.270 nan 0.000 0.600 359 L N 0.000 121.226 121.223 0.006 0.000 2.949 359 L HA 0.000 4.341 4.340 0.001 0.000 0.249 359 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 359 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502