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 1dii_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVLPKGVTQG EFNKAVQKFR ALLGDDNVLV ESDQLVPYNK IMMPVENAAH DATA SEQUENCE APSAAVTATT VEQVQGVVKI CNEHKIPIWT ISTGRNFGYG SAAPVQRGQV DATA SEQUENCE ILDLKKMNKI IKIDPEMCYA LVEPGVTFGQ MYDYIQENNL PVMLSFSAPS DATA SEQUENCE AIAGPVGNTM DRGVGYTPYG EHFMMQCGME VVLANGDVYR TGMGGVPGSN DATA SEQUENCE TWQIFKWGYG PTLDGMFTQA NYGICTKMGF WLMPKPPVFK PFEVIFEDEA DATA SEQUENCE DIVEIVDALR PLRMSNTIPN SVVIASTLWE AGSAHLTRAQ YTTEPGHTPD DATA SEQUENCE SVIKQMQKDT GMGAWNLYAA LYGTQEQVDV NWKIVTDVFK KLGKGRIVTQ DATA SEQUENCE EEAGDTQPFK YRAQLMSGVP NLQEFGLYNW RGGGGSMWFA PVSEARGSEC DATA SEQUENCE KKQAAMAKRV LHKYGLDYVA EFIVAPRDMH HVIDVLYDRT NPEETKRADA DATA SEQUENCE CFNELLDEFE KEGYAVYRVN TRFQDRVAQS YGPVKRKLEH AIKRAVDPNN DATA SEQUENCE ILAPGRSGID LNNDF 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.532 177.584 -0.087 0.000 1.274 7 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 7 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 8 V N 1.430 121.282 119.914 -0.103 0.000 2.455 8 V HA 0.611 4.731 4.120 -0.000 0.000 0.273 8 V C -1.074 174.859 176.094 -0.269 0.000 1.045 8 V CA 0.004 62.218 62.300 -0.143 0.000 0.976 8 V CB 0.438 32.200 31.823 -0.103 0.000 0.993 8 V HN 0.728 nan 8.190 nan 0.000 0.475 9 L N 8.002 129.059 121.223 -0.276 0.000 2.371 9 L HA 0.734 5.074 4.340 -0.000 0.000 0.262 9 L C -2.388 174.323 176.870 -0.264 0.000 1.006 9 L CA -1.919 52.675 54.840 -0.409 0.000 0.818 9 L CB 2.432 44.303 42.059 -0.313 0.000 1.354 9 L HN 0.469 nan 8.230 nan 0.000 0.415 10 P HA 0.099 nan 4.420 nan 0.000 0.271 10 P C -1.146 176.121 177.300 -0.055 0.000 1.218 10 P CA -0.441 62.605 63.100 -0.089 0.000 0.780 10 P CB 0.372 32.074 31.700 0.004 0.000 0.901 11 K N 2.282 122.663 120.400 -0.032 0.000 2.361 11 K HA 0.196 4.515 4.320 -0.000 0.000 0.283 11 K C 0.929 177.531 176.600 0.003 0.000 1.078 11 K CA 0.888 57.163 56.287 -0.021 0.000 1.041 11 K CB -1.159 31.331 32.500 -0.017 0.000 0.932 11 K HN 0.784 nan 8.250 nan 0.000 0.462 12 G N 2.308 111.108 108.800 -0.000 0.000 2.195 12 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.224 12 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.224 12 G C -0.223 174.694 174.900 0.028 0.000 0.990 12 G CA -0.033 45.076 45.100 0.015 0.000 0.639 12 G HN 0.502 nan 8.290 nan 0.000 0.514 13 V N 2.604 122.534 119.914 0.027 0.000 2.427 13 V HA 0.664 4.783 4.120 -0.000 0.000 0.286 13 V C 1.032 177.145 176.094 0.032 0.000 1.034 13 V CA 0.052 62.385 62.300 0.055 0.000 0.893 13 V CB 1.390 33.275 31.823 0.102 0.000 0.982 13 V HN 0.689 nan 8.190 nan 0.000 0.452 14 T N 1.408 115.993 114.554 0.051 0.000 2.882 14 T HA 0.224 4.574 4.350 -0.000 0.000 0.287 14 T C 0.857 175.600 174.700 0.072 0.000 1.014 14 T CA -0.250 61.873 62.100 0.039 0.000 1.049 14 T CB 1.353 70.242 68.868 0.035 0.000 1.001 14 T HN 0.528 nan 8.240 nan 0.000 0.525 15 Q N 1.603 121.436 119.800 0.055 0.000 2.135 15 Q HA 0.002 4.341 4.340 -0.000 0.000 0.204 15 Q C 2.225 178.294 176.000 0.115 0.000 0.981 15 Q CA 2.430 58.289 55.803 0.095 0.000 0.856 15 Q CB -1.109 27.661 28.738 0.054 0.000 0.902 15 Q HN 0.981 nan 8.270 nan 0.000 0.425 16 G N -0.603 108.233 108.800 0.060 0.000 2.394 16 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.215 16 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.215 16 G C 1.375 176.271 174.900 -0.007 0.000 1.165 16 G CA 0.714 45.828 45.100 0.024 0.000 0.784 16 G HN 0.417 nan 8.290 nan 0.000 0.535 17 E N -0.247 119.966 120.200 0.021 0.000 2.150 17 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 17 E C 1.888 178.458 176.600 -0.050 0.000 0.985 17 E CA 0.412 56.804 56.400 -0.014 0.000 0.814 17 E CB -0.350 29.392 29.700 0.071 0.000 0.752 17 E HN 0.349 nan 8.360 nan 0.000 0.466 18 F N 0.936 120.834 119.950 -0.086 0.000 2.206 18 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 18 F C 1.662 177.400 175.800 -0.104 0.000 1.090 18 F CA 1.430 59.390 58.000 -0.067 0.000 1.323 18 F CB -0.229 38.764 39.000 -0.012 0.000 1.028 18 F HN 0.049 nan 8.300 nan 0.000 0.492 19 N N 0.011 118.645 118.700 -0.111 0.000 2.244 19 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 19 N C 1.663 177.009 175.510 -0.273 0.000 1.016 19 N CA 0.856 53.794 53.050 -0.187 0.000 0.866 19 N CB -0.034 38.422 38.487 -0.052 0.000 0.980 19 N HN 0.346 nan 8.380 nan 0.000 0.430 20 K N 0.965 121.166 120.400 -0.331 0.000 2.057 20 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 20 K C 2.178 178.443 176.600 -0.560 0.000 1.050 20 K CA 0.947 56.982 56.287 -0.420 0.000 0.935 20 K CB -0.038 32.140 32.500 -0.537 0.000 0.715 20 K HN 0.097 nan 8.250 nan 0.000 0.439 21 A N 1.122 123.510 122.820 -0.719 0.000 1.877 21 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 21 A C 2.342 179.449 177.584 -0.794 0.000 1.186 21 A CA 1.471 53.066 52.037 -0.736 0.000 0.620 21 A CB -0.712 17.942 19.000 -0.577 0.000 0.822 21 A HN 0.072 nan 8.150 nan 0.000 0.443 22 V N -0.024 119.544 119.914 -0.577 0.000 2.594 22 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 22 V C 2.669 178.667 176.094 -0.161 0.000 1.069 22 V CA 2.201 64.333 62.300 -0.280 0.000 1.082 22 V CB -0.736 30.861 31.823 -0.377 0.000 0.680 22 V HN 0.669 nan 8.190 nan 0.000 0.469 23 Q N 0.870 120.538 119.800 -0.220 0.000 2.079 23 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 23 Q C 2.157 178.095 176.000 -0.104 0.000 0.974 23 Q CA 1.743 57.467 55.803 -0.131 0.000 0.840 23 Q CB -0.270 28.388 28.738 -0.132 0.000 0.898 23 Q HN 0.576 nan 8.270 nan 0.000 0.430 24 K N -0.894 119.398 120.400 -0.180 0.000 2.148 24 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 24 K C 1.827 178.405 176.600 -0.036 0.000 1.050 24 K CA 0.944 57.154 56.287 -0.129 0.000 0.942 24 K CB -0.153 32.243 32.500 -0.174 0.000 0.724 24 K HN 0.148 nan 8.250 nan 0.000 0.446 25 F N 1.557 121.478 119.950 -0.048 0.000 2.134 25 F HA -0.094 4.433 4.527 -0.001 0.000 0.299 25 F C 2.247 178.028 175.800 -0.032 0.000 1.097 25 F CA 1.087 59.063 58.000 -0.040 0.000 1.264 25 F CB -0.447 38.515 39.000 -0.064 0.000 1.001 25 F HN -0.056 nan 8.300 nan 0.000 0.479 26 R N -0.236 120.356 120.500 0.153 0.000 2.075 26 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 26 R C 2.399 178.732 176.300 0.054 0.000 1.126 26 R CA 1.206 57.353 56.100 0.078 0.000 0.963 26 R CB -0.763 29.560 30.300 0.039 0.000 0.858 26 R HN 0.243 nan 8.270 nan 0.000 0.435 27 A N 1.089 123.934 122.820 0.040 0.000 1.933 27 A HA -0.150 4.169 4.320 -0.000 0.000 0.218 27 A C 2.063 179.670 177.584 0.039 0.000 1.175 27 A CA 1.066 53.120 52.037 0.028 0.000 0.628 27 A CB -0.332 18.675 19.000 0.012 0.000 0.814 27 A HN 0.256 nan 8.150 nan 0.000 0.444 28 L N -0.949 120.312 121.223 0.062 0.000 2.068 28 L HA 0.080 4.420 4.340 -0.000 0.000 0.204 28 L C 2.052 178.958 176.870 0.059 0.000 1.076 28 L CA 1.646 56.526 54.840 0.067 0.000 0.753 28 L CB -0.197 41.923 42.059 0.103 0.000 0.910 28 L HN 0.337 nan 8.230 nan 0.000 0.439 29 L N -0.958 120.305 121.223 0.068 0.000 2.408 29 L HA 0.480 4.820 4.340 -0.000 0.000 0.215 29 L C 1.027 177.917 176.870 0.033 0.000 1.081 29 L CA 0.244 55.110 54.840 0.043 0.000 0.840 29 L CB -0.426 41.653 42.059 0.032 0.000 1.002 29 L HN 0.430 nan 8.230 nan 0.000 0.468 30 G N -0.383 108.439 108.800 0.037 0.000 2.408 30 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.682 30 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.682 30 G C -0.547 174.370 174.900 0.029 0.000 1.303 30 G CA -0.218 44.899 45.100 0.028 0.000 0.966 30 G HN -0.055 nan 8.290 nan 0.000 0.560 31 D N -0.022 120.393 120.400 0.025 0.000 2.183 31 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 31 D C 1.927 178.242 176.300 0.025 0.000 0.962 31 D CA 1.288 55.303 54.000 0.025 0.000 0.849 31 D CB 0.032 40.844 40.800 0.021 0.000 0.978 31 D HN 0.648 nan 8.370 nan 0.000 0.488 32 D N 0.145 120.559 120.400 0.024 0.000 2.363 32 D HA -0.072 4.568 4.640 -0.000 0.000 0.226 32 D C 0.839 177.155 176.300 0.026 0.000 1.020 32 D CA 0.303 54.319 54.000 0.025 0.000 0.892 32 D CB -0.050 40.764 40.800 0.023 0.000 0.900 32 D HN -0.017 nan 8.370 nan 0.000 0.531 33 N N 0.062 118.774 118.700 0.019 0.000 2.205 33 N HA 0.084 4.824 4.740 -0.000 0.000 0.201 33 N C -0.491 175.013 175.510 -0.010 0.000 1.128 33 N CA 0.043 53.098 53.050 0.009 0.000 0.867 33 N CB 1.871 40.360 38.487 0.004 0.000 0.996 33 N HN 0.046 nan 8.380 nan 0.000 0.503 34 V N 2.117 122.032 119.914 0.002 0.000 2.378 34 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 34 V C -0.756 175.347 176.094 0.015 0.000 1.016 34 V CA -0.744 61.549 62.300 -0.010 0.000 0.840 34 V CB 1.858 33.695 31.823 0.024 0.000 0.994 34 V HN -0.093 nan 8.190 nan 0.000 0.431 35 L N 5.915 127.145 121.223 0.011 0.000 2.298 35 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 35 L C 0.623 177.527 176.870 0.056 0.000 1.013 35 L CA 0.156 55.023 54.840 0.045 0.000 0.824 35 L CB 1.695 43.797 42.059 0.072 0.000 1.221 35 L HN 0.596 nan 8.230 nan 0.000 0.418 36 V N -1.241 118.719 119.914 0.076 0.000 3.451 36 V HA 0.353 4.473 4.120 -0.000 0.000 0.288 36 V C 0.541 176.695 176.094 0.101 0.000 1.502 36 V CA -0.297 62.070 62.300 0.112 0.000 1.026 36 V CB -0.285 31.617 31.823 0.131 0.000 0.840 36 V HN 0.631 nan 8.190 nan 0.000 0.437 37 E N 1.248 121.496 120.200 0.080 0.000 2.301 37 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 37 E C 0.691 177.333 176.600 0.070 0.000 1.030 37 E CA 0.165 56.606 56.400 0.068 0.000 0.852 37 E CB 1.709 31.443 29.700 0.057 0.000 1.060 37 E HN 0.196 nan 8.360 nan 0.000 0.401 38 S N 2.462 118.197 115.700 0.058 0.000 2.387 38 S HA -0.209 4.260 4.470 -0.000 0.000 0.230 38 S C 1.390 176.026 174.600 0.060 0.000 1.035 38 S CA 1.749 59.982 58.200 0.054 0.000 1.014 38 S CB -0.229 62.994 63.200 0.038 0.000 0.836 38 S HN 0.711 nan 8.310 nan 0.000 0.466 39 D N 1.524 121.955 120.400 0.053 0.000 2.264 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.208 39 D C 1.722 178.058 176.300 0.060 0.000 0.966 39 D CA 0.925 54.954 54.000 0.048 0.000 0.864 39 D CB -0.336 40.485 40.800 0.035 0.000 0.933 39 D HN 0.704 nan 8.370 nan 0.000 0.499 40 Q N -0.678 119.172 119.800 0.083 0.000 2.352 40 Q HA 0.135 4.475 4.340 -0.000 0.000 0.212 40 Q C 1.617 177.737 176.000 0.199 0.000 0.888 40 Q CA -0.176 55.693 55.803 0.110 0.000 0.934 40 Q CB 0.135 28.934 28.738 0.102 0.000 1.093 40 Q HN 0.081 nan 8.270 nan 0.000 0.523 41 L N 0.271 121.608 121.223 0.189 0.000 2.477 41 L HA 0.091 4.431 4.340 -0.000 0.000 0.220 41 L C 1.954 178.980 176.870 0.260 0.000 1.106 41 L CA 0.487 55.486 54.840 0.265 0.000 0.851 41 L CB 0.298 42.439 42.059 0.137 0.000 0.994 41 L HN 0.102 nan 8.230 nan 0.000 0.462 42 V N 1.822 121.825 119.914 0.148 0.000 2.490 42 V HA -0.127 3.992 4.120 -0.000 0.000 0.250 42 V C -0.491 175.653 176.094 0.084 0.000 1.061 42 V CA 1.863 64.223 62.300 0.100 0.000 1.064 42 V CB -0.868 30.989 31.823 0.056 0.000 0.670 42 V HN 0.348 nan 8.190 nan 0.000 0.461 43 P HA -0.104 nan 4.420 nan 0.000 0.233 43 P C 0.832 178.090 177.300 -0.070 0.000 1.167 43 P CA 1.218 64.284 63.100 -0.057 0.000 0.770 43 P CB -0.092 31.515 31.700 -0.154 0.000 0.837 44 Y N -0.041 120.293 120.300 0.057 0.000 2.475 44 Y HA 0.076 4.626 4.550 -0.001 0.000 0.289 44 Y C 2.380 178.314 175.900 0.057 0.000 1.121 44 Y CA 0.828 58.968 58.100 0.066 0.000 1.257 44 Y CB -0.979 37.521 38.460 0.066 0.000 1.026 44 Y HN -0.023 nan 8.280 nan 0.000 0.555 45 N N 0.390 119.208 118.700 0.196 0.000 2.409 45 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 45 N C 0.464 176.023 175.510 0.083 0.000 1.032 45 N CA -0.017 53.104 53.050 0.119 0.000 0.898 45 N CB 0.100 38.642 38.487 0.091 0.000 0.971 45 N HN -0.106 nan 8.380 nan 0.000 0.441 46 K N 2.020 122.467 120.400 0.078 0.000 2.402 46 K HA 0.034 4.353 4.320 -0.000 0.000 0.279 46 K C -0.600 176.041 176.600 0.068 0.000 1.082 46 K CA 0.319 56.641 56.287 0.058 0.000 1.080 46 K CB -0.300 32.236 32.500 0.059 0.000 0.899 46 K HN 0.220 nan 8.250 nan 0.000 0.469 47 I N 0.816 121.403 120.570 0.027 0.000 2.892 47 I HA 0.387 4.557 4.170 -0.000 0.000 0.306 47 I C 0.032 176.122 176.117 -0.045 0.000 1.078 47 I CA -1.035 60.267 61.300 0.003 0.000 1.032 47 I CB 2.359 40.341 38.000 -0.030 0.000 1.229 47 I HN 0.446 nan 8.210 nan 0.000 0.435 48 M N 3.257 122.810 119.600 -0.079 0.000 2.405 48 M HA 0.403 4.883 4.480 -0.000 0.000 0.292 48 M C -0.290 175.952 176.300 -0.097 0.000 1.111 48 M CA 0.072 55.268 55.300 -0.173 0.000 0.979 48 M CB 0.332 32.753 32.600 -0.298 0.000 1.426 48 M HN 0.553 nan 8.290 nan 0.000 0.509 49 M N 2.812 122.388 119.600 -0.041 0.000 2.274 49 M HA 0.262 4.742 4.480 -0.000 0.000 0.344 49 M C -1.802 174.558 176.300 0.100 0.000 1.161 49 M CA -1.530 53.770 55.300 0.001 0.000 1.126 49 M CB 0.678 33.232 32.600 -0.077 0.000 1.522 49 M HN -0.216 nan 8.290 nan 0.000 0.461 50 P HA 0.138 nan 4.420 nan 0.000 0.231 50 P C -0.919 176.399 177.300 0.031 0.000 1.756 50 P CA 0.279 63.415 63.100 0.059 0.000 0.990 50 P CB -0.099 31.502 31.700 -0.165 0.000 1.973 51 V N 1.070 121.013 119.914 0.049 0.000 3.147 51 V HA 0.248 4.368 4.120 -0.000 0.000 0.299 51 V C -0.863 175.258 176.094 0.045 0.000 1.302 51 V CA -0.953 61.370 62.300 0.037 0.000 1.015 51 V CB 2.813 34.666 31.823 0.051 0.000 1.086 51 V HN 0.219 nan 8.190 nan 0.000 0.437 52 E N 3.623 123.837 120.200 0.023 0.000 2.398 52 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 52 E C 0.185 176.801 176.600 0.027 0.000 1.046 52 E CA -0.224 56.185 56.400 0.016 0.000 0.908 52 E CB 0.451 30.149 29.700 -0.003 0.000 0.963 52 E HN 0.646 nan 8.360 nan 0.000 0.431 53 N N 1.841 120.555 118.700 0.025 0.000 2.192 53 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 53 N C 1.581 177.097 175.510 0.011 0.000 1.013 53 N CA 2.111 55.181 53.050 0.033 0.000 0.863 53 N CB -0.578 37.923 38.487 0.024 0.000 0.990 53 N HN 0.714 nan 8.380 nan 0.000 0.430 54 A N 0.462 123.270 122.820 -0.019 0.000 2.024 54 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 54 A C 2.237 179.758 177.584 -0.106 0.000 1.164 54 A CA 1.786 53.792 52.037 -0.051 0.000 0.643 54 A CB -0.733 18.237 19.000 -0.049 0.000 0.806 54 A HN 0.332 nan 8.150 nan 0.000 0.451 55 A N -2.019 120.714 122.820 -0.144 0.000 2.066 55 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 55 A C 1.420 178.625 177.584 -0.632 0.000 1.157 55 A CA 1.094 52.930 52.037 -0.334 0.000 0.670 55 A CB -0.354 18.454 19.000 -0.321 0.000 0.804 55 A HN 0.626 nan 8.150 nan 0.000 0.453 56 H N -1.178 117.834 119.070 -0.097 0.000 2.549 56 H HA 0.456 5.012 4.556 -0.000 0.000 0.253 56 H C -0.038 175.227 175.328 -0.105 0.000 1.170 56 H CA 0.091 56.061 56.048 -0.131 0.000 0.943 56 H CB -0.108 29.571 29.762 -0.139 0.000 1.849 56 H HN 0.417 nan 8.280 nan 0.000 0.603 57 A N 3.107 125.900 122.820 -0.045 0.000 2.320 57 A HA 0.402 4.721 4.320 -0.000 0.000 0.287 57 A C -2.225 175.330 177.584 -0.048 0.000 1.181 57 A CA -1.280 50.742 52.037 -0.026 0.000 0.831 57 A CB 0.588 19.569 19.000 -0.032 0.000 1.102 57 A HN 0.044 nan 8.150 nan 0.000 0.513 58 P HA 0.163 nan 4.420 nan 0.000 0.281 58 P C 0.646 177.927 177.300 -0.032 0.000 1.249 58 P CA -0.205 62.870 63.100 -0.042 0.000 0.810 58 P CB 1.600 33.263 31.700 -0.060 0.000 1.008 59 S N 1.481 117.165 115.700 -0.027 0.000 2.406 59 S HA 0.300 4.770 4.470 -0.000 0.000 0.224 59 S C 0.886 175.572 174.600 0.143 0.000 1.030 59 S CA 0.611 58.790 58.200 -0.036 0.000 0.958 59 S CB -0.358 62.713 63.200 -0.214 0.000 0.811 59 S HN 0.764 nan 8.310 nan 0.000 0.489 60 A N 0.181 123.094 122.820 0.154 0.000 2.529 60 A HA 0.900 5.220 4.320 -0.000 0.000 0.296 60 A C -1.499 176.052 177.584 -0.054 0.000 1.205 60 A CA -0.535 51.579 52.037 0.128 0.000 0.671 60 A CB 0.854 20.003 19.000 0.249 0.000 1.301 60 A HN 1.326 nan 8.150 nan 0.000 0.450 61 A N -0.153 122.595 122.820 -0.120 0.000 2.466 61 A HA 0.628 4.948 4.320 -0.000 0.000 0.284 61 A C -0.725 176.744 177.584 -0.192 0.000 1.049 61 A CA 0.121 52.004 52.037 -0.256 0.000 0.760 61 A CB 0.686 19.396 19.000 -0.482 0.000 1.274 61 A HN 2.202 nan 8.150 nan 0.000 0.412 62 V N 0.354 120.124 119.914 -0.241 0.000 2.581 62 V HA 0.944 5.063 4.120 -0.000 0.000 0.303 62 V C 0.007 176.019 176.094 -0.136 0.000 1.041 62 V CA -0.153 62.004 62.300 -0.238 0.000 0.907 62 V CB 1.405 32.947 31.823 -0.468 0.000 0.994 62 V HN 1.187 nan 8.190 nan 0.000 0.442 63 T N 1.379 115.887 114.554 -0.076 0.000 2.809 63 T HA 0.836 5.186 4.350 -0.000 0.000 0.296 63 T C -0.106 174.576 174.700 -0.030 0.000 1.015 63 T CA 0.033 62.116 62.100 -0.028 0.000 0.954 63 T CB 0.939 69.818 68.868 0.018 0.000 0.950 63 T HN 1.539 nan 8.240 nan 0.000 0.450 64 A N 2.815 125.615 122.820 -0.033 0.000 2.295 64 A HA 0.745 5.065 4.320 -0.000 0.000 0.318 64 A C 1.190 178.769 177.584 -0.009 0.000 1.134 64 A CA -0.578 51.446 52.037 -0.021 0.000 0.827 64 A CB 0.798 19.782 19.000 -0.026 0.000 1.136 64 A HN 0.991 nan 8.150 nan 0.000 0.493 65 T N -2.152 112.401 114.554 -0.002 0.000 2.958 65 T HA 0.256 4.606 4.350 -0.000 0.000 0.256 65 T C 0.639 175.341 174.700 0.002 0.000 0.983 65 T CA 0.779 62.879 62.100 0.001 0.000 0.924 65 T CB -0.373 68.499 68.868 0.006 0.000 1.136 65 T HN 1.075 nan 8.240 nan 0.000 0.506 66 T N -0.912 113.645 114.554 0.004 0.000 2.916 66 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 66 T C 1.121 175.824 174.700 0.006 0.000 1.064 66 T CA -0.578 61.526 62.100 0.007 0.000 1.011 66 T CB 1.836 70.710 68.868 0.011 0.000 1.152 66 T HN -0.198 nan 8.240 nan 0.000 0.510 67 V N 1.098 121.017 119.914 0.009 0.000 2.407 67 V HA -0.090 4.029 4.120 -0.000 0.000 0.248 67 V C 2.578 178.679 176.094 0.012 0.000 1.055 67 V CA 1.921 64.227 62.300 0.009 0.000 1.049 67 V CB -1.049 30.781 31.823 0.012 0.000 0.662 67 V HN 0.892 nan 8.190 nan 0.000 0.455 68 E N -0.021 120.187 120.200 0.014 0.000 2.110 68 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 68 E C 2.286 178.901 176.600 0.024 0.000 0.988 68 E CA 1.116 57.527 56.400 0.018 0.000 0.804 68 E CB -0.269 29.441 29.700 0.017 0.000 0.745 68 E HN 0.647 nan 8.360 nan 0.000 0.458 69 Q N -0.176 119.637 119.800 0.022 0.000 2.079 69 Q HA -0.082 4.257 4.340 -0.000 0.000 0.200 69 Q C 2.198 178.216 176.000 0.031 0.000 0.974 69 Q CA 1.268 57.088 55.803 0.028 0.000 0.840 69 Q CB 0.056 28.805 28.738 0.018 0.000 0.898 69 Q HN 0.183 nan 8.270 nan 0.000 0.430 70 V N 1.179 121.104 119.914 0.018 0.000 2.407 70 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 70 V C 2.061 178.175 176.094 0.033 0.000 1.055 70 V CA 1.780 64.089 62.300 0.015 0.000 1.049 70 V CB -0.535 31.288 31.823 -0.000 0.000 0.662 70 V HN 0.378 nan 8.190 nan 0.000 0.455 71 Q N 0.059 119.878 119.800 0.032 0.000 2.167 71 Q HA -0.092 4.247 4.340 -0.000 0.000 0.202 71 Q C 2.389 178.419 176.000 0.051 0.000 0.970 71 Q CA 1.507 57.332 55.803 0.037 0.000 0.855 71 Q CB -0.422 28.334 28.738 0.029 0.000 0.911 71 Q HN 0.725 nan 8.270 nan 0.000 0.438 72 G N 0.174 109.010 108.800 0.059 0.000 2.394 72 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 72 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 72 G C 1.509 176.485 174.900 0.128 0.000 1.165 72 G CA 0.531 45.677 45.100 0.077 0.000 0.784 72 G HN 0.177 nan 8.290 nan 0.000 0.535 73 V N 1.334 121.339 119.914 0.152 0.000 2.287 73 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 73 V C 3.213 179.448 176.094 0.234 0.000 1.053 73 V CA 1.927 64.379 62.300 0.253 0.000 1.027 73 V CB -0.435 31.451 31.823 0.105 0.000 0.646 73 V HN 0.407 nan 8.190 nan 0.000 0.447 74 V N -1.065 118.927 119.914 0.130 0.000 2.626 74 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 74 V C 2.297 178.441 176.094 0.084 0.000 1.067 74 V CA 2.245 64.608 62.300 0.106 0.000 1.081 74 V CB -0.795 31.070 31.823 0.071 0.000 0.686 74 V HN 0.566 nan 8.190 nan 0.000 0.468 75 K N 0.584 121.026 120.400 0.069 0.000 2.026 75 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 75 K C 2.121 178.724 176.600 0.006 0.000 1.048 75 K CA 2.288 58.594 56.287 0.031 0.000 0.929 75 K CB -0.322 32.195 32.500 0.028 0.000 0.713 75 K HN 0.573 nan 8.250 nan 0.000 0.439 76 I N 0.965 121.554 120.570 0.032 0.000 2.315 76 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 76 I C 2.443 178.551 176.117 -0.014 0.000 1.117 76 I CA 0.776 62.056 61.300 -0.033 0.000 1.404 76 I CB -0.216 37.713 38.000 -0.118 0.000 1.071 76 I HN 0.289 nan 8.210 nan 0.000 0.419 77 C N 0.486 119.846 119.300 0.099 0.000 2.432 77 C HA -0.094 4.366 4.460 -0.000 0.000 0.280 77 C C 2.567 177.596 174.990 0.065 0.000 1.353 77 C CA 0.650 59.752 59.018 0.139 0.000 1.766 77 C CB -1.405 26.458 27.740 0.206 0.000 1.924 77 C HN 0.530 nan 8.230 nan 0.000 0.509 78 N N 0.603 119.315 118.700 0.020 0.000 2.300 78 N HA -0.077 4.663 4.740 -0.000 0.000 0.179 78 N C 1.712 177.174 175.510 -0.079 0.000 1.016 78 N CA 0.942 53.987 53.050 -0.008 0.000 0.876 78 N CB -0.208 38.276 38.487 -0.004 0.000 0.979 78 N HN 0.652 nan 8.380 nan 0.000 0.432 79 E N -0.075 120.012 120.200 -0.188 0.000 2.072 79 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 79 E C 0.484 176.774 176.600 -0.517 0.000 0.985 79 E CA 0.893 57.047 56.400 -0.410 0.000 0.801 79 E CB 0.022 29.337 29.700 -0.642 0.000 0.750 79 E HN 0.482 nan 8.360 nan 0.000 0.452 80 H N 0.056 119.113 119.070 -0.022 0.000 2.486 80 H HA 0.177 4.733 4.556 -0.000 0.000 0.284 80 H C -0.204 175.145 175.328 0.034 0.000 1.103 80 H CA -0.030 56.013 56.048 -0.008 0.000 1.089 80 H CB 0.519 30.251 29.762 -0.049 0.000 1.603 80 H HN -0.034 nan 8.280 nan 0.000 0.557 81 K N 0.953 121.404 120.400 0.085 0.000 3.177 81 K HA -0.157 4.163 4.320 -0.000 0.000 0.266 81 K C -0.073 176.606 176.600 0.132 0.000 0.937 81 K CA 0.357 56.699 56.287 0.093 0.000 0.702 81 K CB -1.826 30.719 32.500 0.075 0.000 1.365 81 K HN 0.370 nan 8.250 nan 0.000 0.466 82 I N 1.356 122.026 120.570 0.167 0.000 2.322 82 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 82 I C -1.907 174.327 176.117 0.195 0.000 1.060 82 I CA -2.664 58.767 61.300 0.218 0.000 1.309 82 I CB 0.388 38.568 38.000 0.299 0.000 1.415 82 I HN -0.161 nan 8.210 nan 0.000 0.492 83 P HA 0.281 nan 4.420 nan 0.000 0.271 83 P C -0.331 177.072 177.300 0.173 0.000 1.233 83 P CA -0.068 63.123 63.100 0.151 0.000 0.764 83 P CB 0.792 32.565 31.700 0.122 0.000 0.825 84 I N 4.119 124.789 120.570 0.167 0.000 2.404 84 I HA 0.468 4.637 4.170 -0.000 0.000 0.293 84 I C -1.026 175.210 176.117 0.198 0.000 0.992 84 I CA -0.723 60.672 61.300 0.159 0.000 1.149 84 I CB 1.036 39.105 38.000 0.114 0.000 1.315 84 I HN 0.371 nan 8.210 nan 0.000 0.446 85 W N 8.314 129.612 121.300 -0.003 0.000 2.294 85 W HA 0.419 5.079 4.660 -0.000 0.000 0.314 85 W C -1.259 175.246 176.519 -0.022 0.000 1.044 85 W CA -0.605 56.735 57.345 -0.009 0.000 1.284 85 W CB 1.632 31.090 29.460 -0.003 0.000 1.231 85 W HN 0.405 nan 8.180 nan 0.000 0.419 86 T N 7.429 121.702 114.554 -0.469 0.000 2.806 86 T HA 0.443 4.792 4.350 -0.000 0.000 0.290 86 T C 0.128 174.521 174.700 -0.511 0.000 0.966 86 T CA -0.246 61.623 62.100 -0.385 0.000 1.060 86 T CB 1.175 69.883 68.868 -0.266 0.000 0.927 86 T HN 0.433 nan 8.240 nan 0.000 0.485 87 I N -0.983 119.445 120.570 -0.236 0.000 2.828 87 I HA 0.721 4.891 4.170 -0.000 0.000 0.302 87 I C 0.158 176.229 176.117 -0.077 0.000 1.101 87 I CA -0.839 60.380 61.300 -0.134 0.000 1.031 87 I CB 2.335 40.365 38.000 0.049 0.000 1.231 87 I HN 0.419 nan 8.210 nan 0.000 0.427 88 S N 1.463 117.120 115.700 -0.071 0.000 2.826 88 S HA 0.062 4.532 4.470 -0.000 0.000 0.193 88 S C 1.440 176.019 174.600 -0.035 0.000 0.838 88 S CA 0.922 59.084 58.200 -0.064 0.000 0.844 88 S CB -0.002 63.141 63.200 -0.094 0.000 0.816 88 S HN 0.894 nan 8.310 nan 0.000 0.626 89 T N -0.906 113.623 114.554 -0.042 0.000 3.014 89 T HA 0.371 4.720 4.350 -0.000 0.000 0.250 89 T C 1.458 176.152 174.700 -0.010 0.000 1.060 89 T CA 0.702 62.787 62.100 -0.025 0.000 1.040 89 T CB -0.047 68.798 68.868 -0.038 0.000 0.971 89 T HN 0.712 nan 8.240 nan 0.000 0.497 90 G N 2.776 111.570 108.800 -0.010 0.000 2.258 90 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.274 90 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.274 90 G C 0.551 175.396 174.900 -0.092 0.000 1.021 90 G CA -0.004 45.102 45.100 0.010 0.000 0.798 90 G HN 0.475 nan 8.290 nan 0.000 0.507 91 R N 0.068 120.447 120.500 -0.202 0.000 3.351 91 R HA 0.163 4.503 4.340 -0.000 0.000 0.296 91 R C 0.577 176.416 176.300 -0.769 0.000 1.427 91 R CA -0.670 55.069 56.100 -0.601 0.000 1.257 91 R CB -0.363 29.756 30.300 -0.302 0.000 1.378 91 R HN 0.240 nan 8.270 nan 0.000 0.610 92 N N 1.470 119.947 118.700 -0.371 0.000 3.115 92 N HA 0.002 4.742 4.740 -0.000 0.000 0.305 92 N C -0.830 174.720 175.510 0.067 0.000 1.305 92 N CA -0.130 52.878 53.050 -0.069 0.000 1.154 92 N CB -0.347 38.194 38.487 0.090 0.000 1.454 92 N HN -0.013 nan 8.380 nan 0.000 0.551 93 F N 0.106 120.245 119.950 0.315 0.000 2.590 93 F HA 0.196 4.723 4.527 -0.001 0.000 0.389 93 F C 1.942 177.913 175.800 0.285 0.000 1.049 93 F CA 0.105 58.255 58.000 0.250 0.000 1.199 93 F CB -0.226 38.956 39.000 0.302 0.000 1.058 93 F HN 0.301 nan 8.300 nan 0.000 0.556 94 G N 2.370 111.282 108.800 0.187 0.000 2.176 94 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.253 94 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.253 94 G C 0.263 175.052 174.900 -0.186 0.000 0.979 94 G CA 0.132 45.149 45.100 -0.139 0.000 0.641 94 G HN 0.647 nan 8.290 nan 0.000 0.530 95 Y N -0.470 119.970 120.300 0.233 0.000 2.563 95 Y HA 0.467 5.017 4.550 -0.000 0.000 0.250 95 Y C 1.914 177.856 175.900 0.070 0.000 1.126 95 Y CA 0.246 58.435 58.100 0.149 0.000 1.231 95 Y CB 1.239 39.780 38.460 0.135 0.000 1.288 95 Y HN 0.912 nan 8.280 nan 0.000 0.537 96 G N -1.551 107.329 108.800 0.133 0.000 2.367 96 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.181 96 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.181 96 G C 0.621 175.550 174.900 0.049 0.000 1.000 96 G CA 0.013 45.123 45.100 0.016 0.000 0.693 96 G HN 0.178 nan 8.290 nan 0.000 0.480 97 S N -0.949 114.822 115.700 0.120 0.000 4.064 97 S HA -0.235 4.235 4.470 -0.000 0.000 0.625 97 S C 1.890 176.576 174.600 0.144 0.000 2.010 97 S CA 2.372 60.634 58.200 0.104 0.000 4.186 97 S CB -1.425 61.874 63.200 0.164 0.000 0.211 97 S HN 2.180 nan 8.310 nan 0.000 0.605 98 A N 0.778 123.705 122.820 0.177 0.000 2.348 98 A HA 0.692 5.012 4.320 -0.000 0.000 0.224 98 A C 0.630 178.399 177.584 0.309 0.000 1.227 98 A CA 1.039 53.247 52.037 0.285 0.000 0.885 98 A CB -0.211 18.963 19.000 0.291 0.000 0.933 98 A HN 1.446 nan 8.150 nan 0.000 0.506 99 A N 1.134 124.034 122.820 0.134 0.000 2.388 99 A HA 0.598 4.918 4.320 -0.000 0.000 0.257 99 A C -2.508 174.824 177.584 -0.420 0.000 1.095 99 A CA -1.280 50.736 52.037 -0.034 0.000 0.791 99 A CB -0.156 18.834 19.000 -0.017 0.000 1.029 99 A HN 0.200 nan 8.150 nan 0.000 0.489 100 P HA 0.033 nan 4.420 nan 0.000 0.270 100 P C 1.048 177.835 177.300 -0.855 0.000 1.227 100 P CA -0.300 62.103 63.100 -1.162 0.000 0.788 100 P CB 0.576 31.991 31.700 -0.474 0.000 0.926 101 V N 0.338 119.636 119.914 -1.026 0.000 2.719 101 V HA -0.077 4.042 4.120 -0.000 0.000 0.252 101 V C 0.496 176.518 176.094 -0.120 0.000 1.065 101 V CA 1.918 63.962 62.300 -0.426 0.000 1.086 101 V CB -0.408 31.239 31.823 -0.294 0.000 0.700 101 V HN 0.472 nan 8.190 nan 0.000 0.467 102 Q N 0.117 119.810 119.800 -0.178 0.000 2.394 102 Q HA 0.414 4.753 4.340 -0.000 0.000 0.273 102 Q C -0.587 175.308 176.000 -0.174 0.000 1.089 102 Q CA -0.735 54.975 55.803 -0.155 0.000 0.812 102 Q CB 2.219 30.910 28.738 -0.079 0.000 1.353 102 Q HN 0.327 nan 8.270 nan 0.000 0.438 103 R N 0.355 120.732 120.500 -0.206 0.000 2.484 103 R HA 0.170 4.510 4.340 -0.000 0.000 0.293 103 R C 0.544 176.772 176.300 -0.120 0.000 1.023 103 R CA 1.716 57.711 56.100 -0.175 0.000 1.037 103 R CB -0.208 29.984 30.300 -0.180 0.000 0.951 103 R HN 0.954 nan 8.270 nan 0.000 0.418 104 G N 2.553 111.288 108.800 -0.108 0.000 2.176 104 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.232 104 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.232 104 G C -0.089 174.779 174.900 -0.052 0.000 0.986 104 G CA 0.011 45.050 45.100 -0.102 0.000 0.643 104 G HN 0.631 nan 8.290 nan 0.000 0.522 105 Q N -0.037 119.750 119.800 -0.021 0.000 2.394 105 Q HA 0.527 4.867 4.340 -0.000 0.000 0.248 105 Q C 0.370 176.414 176.000 0.074 0.000 0.992 105 Q CA -0.297 55.539 55.803 0.054 0.000 0.888 105 Q CB 1.860 30.645 28.738 0.080 0.000 1.257 105 Q HN 0.180 nan 8.270 nan 0.000 0.462 106 V N 2.670 122.662 119.914 0.130 0.000 2.607 106 V HA 0.227 4.347 4.120 -0.000 0.000 0.289 106 V C 0.155 176.283 176.094 0.057 0.000 1.053 106 V CA -0.306 62.052 62.300 0.096 0.000 0.996 106 V CB 0.994 32.898 31.823 0.134 0.000 0.995 106 V HN 0.580 nan 8.190 nan 0.000 0.476 107 I N 5.049 125.594 120.570 -0.041 0.000 2.315 107 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 107 I C -0.389 175.667 176.117 -0.103 0.000 1.006 107 I CA -0.476 60.803 61.300 -0.036 0.000 1.265 107 I CB 1.380 39.260 38.000 -0.201 0.000 1.387 107 I HN 0.392 nan 8.210 nan 0.000 0.475 108 L N 7.460 128.650 121.223 -0.054 0.000 2.282 108 L HA 0.320 4.660 4.340 -0.000 0.000 0.287 108 L C -0.349 176.488 176.870 -0.055 0.000 1.075 108 L CA 0.013 54.800 54.840 -0.089 0.000 0.839 108 L CB 0.305 42.316 42.059 -0.081 0.000 1.219 108 L HN 0.416 nan 8.230 nan 0.000 0.434 109 D N 4.714 125.094 120.400 -0.035 0.000 2.347 109 D HA 0.178 4.818 4.640 -0.000 0.000 0.235 109 D C 0.221 176.531 176.300 0.017 0.000 1.149 109 D CA -0.046 53.980 54.000 0.043 0.000 0.850 109 D CB 0.722 41.616 40.800 0.156 0.000 1.061 109 D HN 0.605 nan 8.370 nan 0.000 0.487 110 L N 3.876 125.098 121.223 -0.001 0.000 2.848 110 L HA 0.190 4.530 4.340 -0.000 0.000 0.240 110 L C 1.841 178.707 176.870 -0.007 0.000 1.232 110 L CA -0.303 54.528 54.840 -0.015 0.000 1.031 110 L CB 0.042 42.078 42.059 -0.039 0.000 1.338 110 L HN 0.208 nan 8.230 nan 0.000 0.509 111 K N 1.248 121.657 120.400 0.016 0.000 2.148 111 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 111 K C 1.819 178.422 176.600 0.005 0.000 1.050 111 K CA 1.517 57.811 56.287 0.011 0.000 0.942 111 K CB 0.135 32.652 32.500 0.028 0.000 0.724 111 K HN 0.146 nan 8.250 nan 0.000 0.446 112 K N -0.359 120.048 120.400 0.011 0.000 2.366 112 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 112 K C 0.591 177.192 176.600 0.001 0.000 1.044 112 K CA 0.409 56.701 56.287 0.009 0.000 0.973 112 K CB 0.008 32.517 32.500 0.014 0.000 0.767 112 K HN 0.221 nan 8.250 nan 0.000 0.475 113 M N 2.757 122.354 119.600 -0.006 0.000 3.436 113 M HA 0.010 4.490 4.480 -0.000 0.000 0.240 113 M C -0.285 176.004 176.300 -0.018 0.000 1.469 113 M CA 0.226 55.520 55.300 -0.011 0.000 1.622 113 M CB -0.570 32.021 32.600 -0.016 0.000 1.098 113 M HN 0.085 nan 8.290 nan 0.000 0.568 114 N N 1.342 120.034 118.700 -0.013 0.000 2.535 114 N HA 0.147 4.887 4.740 -0.000 0.000 0.294 114 N C -0.599 174.899 175.510 -0.020 0.000 1.408 114 N CA -0.734 52.305 53.050 -0.019 0.000 0.927 114 N CB 0.581 39.061 38.487 -0.012 0.000 1.276 114 N HN 0.338 nan 8.380 nan 0.000 0.505 115 K N 1.493 121.880 120.400 -0.022 0.000 2.227 115 K HA 0.267 4.586 4.320 -0.000 0.000 0.280 115 K C -0.499 176.068 176.600 -0.055 0.000 1.041 115 K CA -0.616 55.656 56.287 -0.025 0.000 0.905 115 K CB 0.903 33.397 32.500 -0.009 0.000 1.068 115 K HN 0.278 nan 8.250 nan 0.000 0.470 116 I N 7.421 127.935 120.570 -0.093 0.000 2.329 116 I HA 0.002 4.171 4.170 -0.000 0.000 0.295 116 I C 1.296 177.323 176.117 -0.149 0.000 1.109 116 I CA -0.114 61.080 61.300 -0.177 0.000 1.297 116 I CB 0.486 38.263 38.000 -0.371 0.000 1.433 116 I HN 0.721 nan 8.210 nan 0.000 0.509 117 I N 4.696 125.211 120.570 -0.092 0.000 2.252 117 I HA -0.125 4.044 4.170 -0.000 0.000 0.245 117 I C 1.031 177.125 176.117 -0.037 0.000 1.102 117 I CA 1.250 62.526 61.300 -0.039 0.000 1.385 117 I CB -0.177 37.824 38.000 0.003 0.000 1.064 117 I HN 0.529 nan 8.210 nan 0.000 0.414 118 K N 0.596 120.951 120.400 -0.075 0.000 2.583 118 K HA 0.485 4.805 4.320 -0.000 0.000 0.260 118 K C -1.777 174.742 176.600 -0.136 0.000 0.931 118 K CA -0.462 55.789 56.287 -0.061 0.000 0.849 118 K CB 1.804 34.333 32.500 0.048 0.000 1.347 118 K HN -0.047 nan 8.250 nan 0.000 0.425 119 I N 3.253 123.721 120.570 -0.171 0.000 2.493 119 I HA 0.162 4.332 4.170 -0.000 0.000 0.279 119 I C -0.927 175.049 176.117 -0.236 0.000 1.045 119 I CA -0.729 60.444 61.300 -0.212 0.000 1.106 119 I CB 1.645 39.551 38.000 -0.157 0.000 1.216 119 I HN 0.555 nan 8.210 nan 0.000 0.459 120 D N 9.081 129.194 120.400 -0.479 0.000 2.316 120 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 120 D C -1.606 174.505 176.300 -0.315 0.000 1.171 120 D CA -1.574 52.123 54.000 -0.505 0.000 0.856 120 D CB 1.964 42.130 40.800 -1.055 0.000 1.090 120 D HN 0.272 nan 8.370 nan 0.000 0.476 121 P HA 0.036 nan 4.420 nan 0.000 0.240 121 P C 0.623 177.861 177.300 -0.103 0.000 1.190 121 P CA 0.535 63.566 63.100 -0.116 0.000 0.781 121 P CB 0.865 32.522 31.700 -0.072 0.000 0.931 122 E N -0.723 119.407 120.200 -0.116 0.000 2.110 122 E HA 0.101 4.450 4.350 -0.000 0.000 0.193 122 E C 1.795 178.350 176.600 -0.076 0.000 0.950 122 E CA 0.636 56.988 56.400 -0.081 0.000 0.840 122 E CB -0.162 29.501 29.700 -0.063 0.000 0.809 122 E HN 0.019 nan 8.360 nan 0.000 0.465 123 M N -0.016 119.524 119.600 -0.101 0.000 2.558 123 M HA 0.048 4.527 4.480 -0.000 0.000 0.255 123 M C 0.395 176.690 176.300 -0.008 0.000 1.113 123 M CA 0.226 55.512 55.300 -0.023 0.000 1.097 123 M CB -0.692 31.971 32.600 0.105 0.000 1.426 123 M HN 0.149 nan 8.290 nan 0.000 0.488 124 C N 2.416 121.657 119.300 -0.100 0.000 3.630 124 C HA -0.199 4.261 4.460 -0.000 0.000 0.297 124 C C -0.243 174.802 174.990 0.091 0.000 1.219 124 C CA 0.169 59.154 59.018 -0.054 0.000 2.284 124 C CB -3.407 24.311 27.740 -0.038 0.000 1.430 124 C HN 0.641 nan 8.230 nan 0.000 0.573 125 Y N -2.002 118.279 120.300 -0.031 0.000 2.644 125 Y HA 0.905 5.455 4.550 -0.000 0.000 0.338 125 Y C -0.437 175.312 175.900 -0.253 0.000 1.119 125 Y CA -1.218 56.842 58.100 -0.066 0.000 1.060 125 Y CB 1.009 39.505 38.460 0.060 0.000 1.294 125 Y HN 0.833 nan 8.280 nan 0.000 0.472 126 A N 1.620 124.337 122.820 -0.172 0.000 2.486 126 A HA 0.722 5.042 4.320 -0.000 0.000 0.300 126 A C -2.487 174.906 177.584 -0.319 0.000 1.048 126 A CA -0.619 51.191 52.037 -0.379 0.000 0.696 126 A CB 1.718 20.241 19.000 -0.796 0.000 1.278 126 A HN 1.009 nan 8.150 nan 0.000 0.405 127 L N 3.393 124.524 121.223 -0.154 0.000 2.372 127 L HA 0.746 5.086 4.340 -0.000 0.000 0.273 127 L C -0.496 176.308 176.870 -0.110 0.000 0.989 127 L CA -0.399 54.352 54.840 -0.149 0.000 0.841 127 L CB 1.489 43.497 42.059 -0.084 0.000 1.225 127 L HN 1.060 nan 8.230 nan 0.000 0.414 128 V N 1.083 120.951 119.914 -0.077 0.000 3.126 128 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 128 V C -0.287 175.777 176.094 -0.052 0.000 1.138 128 V CA -0.793 61.477 62.300 -0.050 0.000 1.034 128 V CB 1.954 33.776 31.823 -0.001 0.000 1.075 128 V HN 0.738 nan 8.190 nan 0.000 0.442 129 E N 1.239 121.408 120.200 -0.051 0.000 2.232 129 E HA 0.397 4.747 4.350 -0.000 0.000 0.265 129 E C -2.075 174.487 176.600 -0.064 0.000 1.001 129 E CA -1.900 54.472 56.400 -0.048 0.000 0.870 129 E CB 2.054 31.734 29.700 -0.034 0.000 1.175 129 E HN 0.532 nan 8.360 nan 0.000 0.407 130 P HA -0.184 nan 4.420 nan 0.000 0.216 130 P C 1.086 178.337 177.300 -0.082 0.000 1.154 130 P CA 1.462 64.513 63.100 -0.081 0.000 0.865 130 P CB 0.109 31.766 31.700 -0.072 0.000 0.789 131 G N -1.063 107.701 108.800 -0.059 0.000 2.598 131 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.215 131 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.215 131 G C 0.369 175.234 174.900 -0.060 0.000 1.131 131 G CA -0.035 45.036 45.100 -0.049 0.000 0.785 131 G HN 0.170 nan 8.290 nan 0.000 0.539 132 V N 2.114 121.981 119.914 -0.078 0.000 2.599 132 V HA 0.273 4.392 4.120 -0.000 0.000 0.300 132 V C 1.086 177.097 176.094 -0.139 0.000 1.034 132 V CA 0.341 62.589 62.300 -0.087 0.000 1.115 132 V CB 0.551 32.320 31.823 -0.090 0.000 0.934 132 V HN 0.414 nan 8.190 nan 0.000 0.485 133 T N 1.571 116.072 114.554 -0.089 0.000 2.936 133 T HA 0.464 4.814 4.350 -0.000 0.000 0.282 133 T C 0.710 175.371 174.700 -0.065 0.000 1.003 133 T CA -0.432 61.611 62.100 -0.095 0.000 1.005 133 T CB 0.894 69.765 68.868 0.005 0.000 1.097 133 T HN 0.256 nan 8.240 nan 0.000 0.532 134 F N 0.492 120.480 119.950 0.062 0.000 2.293 134 F HA 0.155 4.681 4.527 -0.001 0.000 0.300 134 F C 2.696 178.579 175.800 0.139 0.000 1.086 134 F CA 1.003 59.083 58.000 0.132 0.000 1.375 134 F CB -0.472 38.588 39.000 0.101 0.000 1.045 134 F HN 0.826 nan 8.300 nan 0.000 0.516 135 G N -0.820 108.121 108.800 0.234 0.000 2.402 135 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 135 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 135 G C 1.474 176.506 174.900 0.220 0.000 1.162 135 G CA 0.547 45.761 45.100 0.191 0.000 0.777 135 G HN 0.338 nan 8.290 nan 0.000 0.539 136 Q N -0.567 119.327 119.800 0.157 0.000 2.084 136 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 136 Q C 2.560 178.666 176.000 0.176 0.000 0.978 136 Q CA 1.109 56.992 55.803 0.134 0.000 0.844 136 Q CB -0.171 28.609 28.738 0.071 0.000 0.898 136 Q HN 0.476 nan 8.270 nan 0.000 0.426 137 M N -0.952 118.764 119.600 0.194 0.000 2.175 137 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 137 M C 1.907 178.394 176.300 0.311 0.000 1.063 137 M CA 1.182 56.611 55.300 0.216 0.000 1.119 137 M CB -0.250 32.495 32.600 0.242 0.000 1.377 137 M HN 0.297 nan 8.290 nan 0.000 0.415 138 Y N 1.488 121.925 120.300 0.229 0.000 2.242 138 Y HA -0.238 4.312 4.550 -0.000 0.000 0.291 138 Y C 1.899 177.897 175.900 0.163 0.000 1.137 138 Y CA 1.591 59.818 58.100 0.211 0.000 1.181 138 Y CB -0.233 38.365 38.460 0.230 0.000 0.989 138 Y HN 0.231 nan 8.280 nan 0.000 0.527 139 D N -0.879 119.632 120.400 0.186 0.000 2.084 139 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 139 D C 1.945 178.269 176.300 0.039 0.000 0.990 139 D CA 1.680 55.722 54.000 0.070 0.000 0.826 139 D CB -0.913 39.959 40.800 0.120 0.000 0.971 139 D HN 0.441 nan 8.370 nan 0.000 0.453 140 Y N 1.226 121.521 120.300 -0.007 0.000 2.207 140 Y HA -0.165 4.384 4.550 -0.000 0.000 0.287 140 Y C 2.200 178.068 175.900 -0.054 0.000 1.156 140 Y CA 1.202 59.290 58.100 -0.020 0.000 1.182 140 Y CB -0.265 38.197 38.460 0.004 0.000 0.979 140 Y HN -0.056 nan 8.280 nan 0.000 0.521 141 I N -0.546 120.113 120.570 0.149 0.000 2.353 141 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 141 I C 2.182 178.225 176.117 -0.124 0.000 1.119 141 I CA 0.862 62.183 61.300 0.035 0.000 1.417 141 I CB -0.314 37.714 38.000 0.046 0.000 1.078 141 I HN 0.217 nan 8.210 nan 0.000 0.421 142 Q N 0.317 119.975 119.800 -0.238 0.000 2.137 142 Q HA -0.191 4.148 4.340 -0.000 0.000 0.198 142 Q C 1.971 177.871 176.000 -0.166 0.000 0.960 142 Q CA 1.224 56.871 55.803 -0.259 0.000 0.847 142 Q CB -0.161 28.348 28.738 -0.382 0.000 0.915 142 Q HN 0.569 nan 8.270 nan 0.000 0.448 143 E N 0.865 120.969 120.200 -0.159 0.000 2.028 143 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 143 E C 1.023 177.516 176.600 -0.178 0.000 0.988 143 E CA 0.734 57.042 56.400 -0.154 0.000 0.799 143 E CB 0.170 29.770 29.700 -0.166 0.000 0.755 143 E HN 0.234 nan 8.360 nan 0.000 0.447 144 N N 1.324 119.879 118.700 -0.243 0.000 2.449 144 N HA -0.069 4.670 4.740 -0.000 0.000 0.191 144 N C -0.119 175.309 175.510 -0.136 0.000 1.161 144 N CA 0.307 53.219 53.050 -0.230 0.000 0.863 144 N CB -0.109 38.152 38.487 -0.377 0.000 0.980 144 N HN 0.210 nan 8.380 nan 0.000 0.458 145 N N 0.623 119.256 118.700 -0.112 0.000 2.716 145 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 145 N C -1.034 174.441 175.510 -0.059 0.000 1.033 145 N CA 0.333 53.336 53.050 -0.078 0.000 0.727 145 N CB -1.335 37.113 38.487 -0.065 0.000 0.950 145 N HN 0.320 nan 8.380 nan 0.000 0.541 146 L N 0.417 121.609 121.223 -0.051 0.000 2.367 146 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 146 L C -1.052 175.799 176.870 -0.031 0.000 1.129 146 L CA -1.389 53.433 54.840 -0.031 0.000 0.839 146 L CB 0.527 42.587 42.059 0.000 0.000 1.133 146 L HN 0.103 nan 8.230 nan 0.000 0.453 147 P HA 0.062 nan 4.420 nan 0.000 0.237 147 P C -0.464 176.812 177.300 -0.041 0.000 1.723 147 P CA 0.070 63.151 63.100 -0.031 0.000 0.882 147 P CB -0.174 31.509 31.700 -0.029 0.000 1.810 148 V N -3.209 116.682 119.914 -0.038 0.000 2.881 148 V HA 0.672 4.792 4.120 -0.000 0.000 0.316 148 V C -0.167 175.904 176.094 -0.038 0.000 1.070 148 V CA -1.323 60.946 62.300 -0.053 0.000 0.976 148 V CB 2.459 34.252 31.823 -0.050 0.000 1.038 148 V HN -0.013 nan 8.190 nan 0.000 0.446 149 M N 2.428 121.980 119.600 -0.080 0.000 2.602 149 M HA 0.677 5.157 4.480 -0.000 0.000 0.312 149 M C -1.673 174.577 176.300 -0.084 0.000 1.181 149 M CA -0.903 54.349 55.300 -0.081 0.000 0.910 149 M CB 2.109 34.623 32.600 -0.144 0.000 1.723 149 M HN 0.722 nan 8.290 nan 0.000 0.459 150 L N 1.121 122.291 121.223 -0.089 0.000 2.330 150 L HA 0.646 4.985 4.340 -0.000 0.000 0.271 150 L C -0.755 175.847 176.870 -0.447 0.000 1.013 150 L CA 0.034 54.809 54.840 -0.108 0.000 0.816 150 L CB 2.176 44.278 42.059 0.071 0.000 1.287 150 L HN 0.663 nan 8.230 nan 0.000 0.435 151 S N 2.971 118.426 115.700 -0.407 0.000 2.502 151 S HA 0.897 5.366 4.470 -0.000 0.000 0.304 151 S C -1.023 173.199 174.600 -0.629 0.000 1.097 151 S CA -0.407 57.494 58.200 -0.499 0.000 1.045 151 S CB 0.366 63.504 63.200 -0.105 0.000 1.019 151 S HN 0.426 nan 8.310 nan 0.000 0.481 152 F N 0.789 120.568 119.950 -0.285 0.000 2.877 152 F HA 0.729 5.256 4.527 -0.000 0.000 0.319 152 F C -0.218 175.476 175.800 -0.176 0.000 1.174 152 F CA -1.262 56.449 58.000 -0.481 0.000 0.903 152 F CB 0.608 38.851 39.000 -1.261 0.000 1.357 152 F HN 0.485 nan 8.300 nan 0.000 0.472 153 S N 0.299 116.129 115.700 0.216 0.000 2.768 153 S HA 0.725 5.195 4.470 -0.000 0.000 0.300 153 S C 0.975 175.753 174.600 0.297 0.000 1.122 153 S CA -0.326 58.034 58.200 0.266 0.000 0.995 153 S CB 1.187 64.454 63.200 0.112 0.000 1.195 153 S HN 1.262 nan 8.310 nan 0.000 0.547 154 A N 0.983 124.017 122.820 0.356 0.000 1.915 154 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 154 A C -0.502 177.278 177.584 0.326 0.000 1.198 154 A CA 2.183 54.411 52.037 0.318 0.000 0.647 154 A CB -2.412 16.769 19.000 0.301 0.000 0.825 154 A HN 0.724 nan 8.150 nan 0.000 0.456 155 P HA -0.163 nan 4.420 nan 0.000 0.223 155 P C 1.537 178.913 177.300 0.127 0.000 1.144 155 P CA 1.580 64.959 63.100 0.464 0.000 0.783 155 P CB -0.240 31.748 31.700 0.480 0.000 0.771 156 S N 0.596 116.239 115.700 -0.096 0.000 2.430 156 S HA -0.430 4.040 4.470 -0.000 0.000 0.536 156 S C 1.994 176.439 174.600 -0.257 0.000 0.920 156 S CA 2.265 60.110 58.200 -0.591 0.000 3.374 156 S CB -1.941 60.554 63.200 -1.176 0.000 2.344 156 S HN 0.255 nan 8.310 nan 0.000 0.568 157 A N 2.443 125.095 122.820 -0.280 0.000 1.940 157 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 157 A C 2.527 180.120 177.584 0.016 0.000 1.190 157 A CA 2.895 54.874 52.037 -0.098 0.000 0.647 157 A CB -1.242 17.693 19.000 -0.108 0.000 0.821 157 A HN 1.522 nan 8.150 nan 0.000 0.457 158 I N -4.241 116.343 120.570 0.025 0.000 3.603 158 I HA 0.497 4.667 4.170 -0.000 0.000 0.297 158 I C 1.037 177.213 176.117 0.098 0.000 1.269 158 I CA 0.245 61.580 61.300 0.058 0.000 1.361 158 I CB -0.097 37.933 38.000 0.050 0.000 1.063 158 I HN 0.239 nan 8.210 nan 0.000 0.448 159 A N 1.059 123.979 122.820 0.167 0.000 2.248 159 A HA 0.862 5.181 4.320 -0.000 0.000 0.316 159 A C 0.155 177.814 177.584 0.125 0.000 1.101 159 A CA -0.049 52.099 52.037 0.186 0.000 0.875 159 A CB 0.509 19.679 19.000 0.283 0.000 1.207 159 A HN 0.370 nan 8.150 nan 0.000 0.504 160 G N -1.795 106.970 108.800 -0.058 0.000 2.574 160 G HA2 0.550 4.509 3.960 -0.000 0.000 0.299 160 G HA3 0.550 4.509 3.960 -0.000 0.000 0.299 160 G C -2.544 171.962 174.900 -0.657 0.000 1.298 160 G CA -1.322 43.484 45.100 -0.490 0.000 0.952 160 G HN 0.309 nan 8.290 nan 0.000 0.477 161 P HA -0.083 nan 4.420 nan 0.000 0.215 161 P C 2.133 179.195 177.300 -0.396 0.000 1.157 161 P CA 0.643 63.289 63.100 -0.756 0.000 0.868 161 P CB 0.226 31.422 31.700 -0.841 0.000 0.788 162 V N 0.049 119.784 119.914 -0.299 0.000 2.261 162 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 162 V C 2.624 178.631 176.094 -0.144 0.000 1.047 162 V CA 2.591 64.778 62.300 -0.188 0.000 1.015 162 V CB -1.976 29.759 31.823 -0.147 0.000 0.642 162 V HN 0.179 nan 8.190 nan 0.000 0.446 163 G N -0.124 108.595 108.800 -0.134 0.000 2.402 163 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 163 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 163 G C 1.528 176.385 174.900 -0.072 0.000 1.162 163 G CA 0.906 45.944 45.100 -0.104 0.000 0.777 163 G HN 0.518 nan 8.290 nan 0.000 0.539 164 N N 0.372 119.058 118.700 -0.022 0.000 2.120 164 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 164 N C 2.003 177.528 175.510 0.024 0.000 1.024 164 N CA 1.821 54.901 53.050 0.049 0.000 0.852 164 N CB -0.206 38.415 38.487 0.223 0.000 1.003 164 N HN 0.221 nan 8.380 nan 0.000 0.424 165 T N 1.137 115.690 114.554 -0.001 0.000 2.904 165 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 165 T C 1.879 176.549 174.700 -0.050 0.000 1.059 165 T CA 0.513 62.621 62.100 0.013 0.000 1.137 165 T CB 0.023 68.883 68.868 -0.014 0.000 0.879 165 T HN 0.192 nan 8.240 nan 0.000 0.467 166 M N 1.267 120.812 119.600 -0.091 0.000 2.374 166 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 166 M C 1.199 177.397 176.300 -0.170 0.000 1.067 166 M CA 1.049 56.271 55.300 -0.130 0.000 1.103 166 M CB -0.793 31.726 32.600 -0.135 0.000 1.402 166 M HN 0.067 nan 8.290 nan 0.000 0.444 167 D N -0.064 120.243 120.400 -0.156 0.000 2.363 167 D HA 0.144 4.784 4.640 -0.000 0.000 0.214 167 D C -0.122 176.080 176.300 -0.163 0.000 1.093 167 D CA 0.031 53.912 54.000 -0.197 0.000 0.837 167 D CB 0.255 40.914 40.800 -0.234 0.000 0.948 167 D HN 0.164 nan 8.370 nan 0.000 0.507 168 R N -0.432 120.004 120.500 -0.107 0.000 3.264 168 R HA -0.138 4.202 4.340 -0.000 0.000 0.251 168 R C 0.664 177.008 176.300 0.073 0.000 0.971 168 R CA 0.459 56.554 56.100 -0.007 0.000 0.658 168 R CB -2.036 28.250 30.300 -0.024 0.000 1.095 168 R HN 0.211 nan 8.270 nan 0.000 0.443 169 G N -0.039 108.763 108.800 0.003 0.000 2.616 169 G HA2 0.526 4.486 3.960 -0.000 0.000 0.268 169 G HA3 0.526 4.486 3.960 -0.000 0.000 0.268 169 G C 0.290 175.014 174.900 -0.293 0.000 1.213 169 G CA -0.022 45.038 45.100 -0.067 0.000 0.926 169 G HN 0.280 nan 8.290 nan 0.000 0.523 170 V N -2.377 117.240 119.914 -0.494 0.000 3.040 170 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 170 V C 0.396 175.928 176.094 -0.936 0.000 1.115 170 V CA -0.159 61.632 62.300 -0.848 0.000 0.998 170 V CB 1.373 32.745 31.823 -0.752 0.000 1.042 170 V HN 1.218 nan 8.190 nan 0.000 0.433 171 G N 0.093 108.310 108.800 -0.972 0.000 3.175 171 G HA2 0.604 4.564 3.960 -0.000 0.000 0.255 171 G HA3 0.604 4.564 3.960 -0.000 0.000 0.255 171 G C -1.218 173.136 174.900 -0.909 0.000 1.352 171 G CA -0.502 44.187 45.100 -0.685 0.000 1.037 171 G HN 0.712 nan 8.290 nan 0.000 0.556 172 Y N -0.257 120.022 120.300 -0.036 0.000 2.588 172 Y HA 0.290 4.840 4.550 -0.001 0.000 0.247 172 Y C 1.618 177.530 175.900 0.021 0.000 1.157 172 Y CA -0.219 57.867 58.100 -0.024 0.000 1.215 172 Y CB 0.348 38.790 38.460 -0.030 0.000 1.245 172 Y HN 0.581 nan 8.280 nan 0.000 0.534 173 T N -3.715 110.874 114.554 0.059 0.000 2.910 173 T HA 0.322 4.672 4.350 -0.000 0.000 0.279 173 T C -1.992 172.702 174.700 -0.011 0.000 0.989 173 T CA -2.280 59.829 62.100 0.016 0.000 0.968 173 T CB 1.780 70.593 68.868 -0.092 0.000 1.135 173 T HN -0.301 nan 8.240 nan 0.000 0.562 174 P HA 0.062 nan 4.420 nan 0.000 0.225 174 P C 0.195 177.606 177.300 0.186 0.000 1.148 174 P CA 0.947 64.054 63.100 0.013 0.000 0.779 174 P CB -0.198 31.462 31.700 -0.068 0.000 0.780 175 Y N -1.704 118.558 120.300 -0.063 0.000 2.583 175 Y HA 0.233 4.782 4.550 -0.001 0.000 0.294 175 Y C 2.212 178.153 175.900 0.069 0.000 1.170 175 Y CA -0.593 57.520 58.100 0.021 0.000 1.265 175 Y CB -0.272 38.213 38.460 0.041 0.000 1.119 175 Y HN -0.028 nan 8.280 nan 0.000 0.522 176 G N -0.129 108.740 108.800 0.116 0.000 2.470 176 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 176 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 176 G C 0.795 175.608 174.900 -0.145 0.000 1.121 176 G CA 0.422 45.509 45.100 -0.020 0.000 0.766 176 G HN 0.135 nan 8.290 nan 0.000 0.553 177 E N 0.510 120.680 120.200 -0.050 0.000 1.893 177 E HA 0.173 4.523 4.350 -0.000 0.000 0.269 177 E C 0.753 177.380 176.600 0.045 0.000 1.129 177 E CA -0.251 56.106 56.400 -0.071 0.000 0.904 177 E CB -0.077 29.603 29.700 -0.034 0.000 1.077 177 E HN 0.595 nan 8.360 nan 0.000 0.407 178 H N 1.904 120.947 119.070 -0.045 0.000 2.352 178 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 178 H C 1.610 176.921 175.328 -0.028 0.000 1.097 178 H CA 1.095 57.119 56.048 -0.039 0.000 1.311 178 H CB 0.107 29.840 29.762 -0.048 0.000 1.377 178 H HN 0.440 nan 8.280 nan 0.000 0.504 179 F N 0.822 120.777 119.950 0.009 0.000 2.325 179 F HA -0.140 4.386 4.527 -0.000 0.000 0.299 179 F C 2.501 178.246 175.800 -0.092 0.000 1.090 179 F CA 0.621 58.591 58.000 -0.050 0.000 1.392 179 F CB 0.051 39.036 39.000 -0.026 0.000 1.053 179 F HN 0.021 nan 8.300 nan 0.000 0.521 180 M N -0.425 119.040 119.600 -0.225 0.000 2.319 180 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 180 M C 1.100 177.180 176.300 -0.368 0.000 1.068 180 M CA 1.291 56.422 55.300 -0.282 0.000 1.118 180 M CB 0.072 32.609 32.600 -0.106 0.000 1.395 180 M HN 0.056 nan 8.290 nan 0.000 0.435 181 M N -0.184 119.231 119.600 -0.308 0.000 2.428 181 M HA 0.179 4.659 4.480 -0.000 0.000 0.239 181 M C 0.510 176.422 176.300 -0.646 0.000 1.121 181 M CA 0.253 55.340 55.300 -0.355 0.000 1.019 181 M CB -0.880 31.712 32.600 -0.014 0.000 1.485 181 M HN 0.215 nan 8.290 nan 0.000 0.484 182 Q N 0.764 120.207 119.800 -0.596 0.000 2.332 182 Q HA 0.103 4.443 4.340 -0.000 0.000 0.263 182 Q C -1.157 174.334 176.000 -0.848 0.000 0.979 182 Q CA 0.416 55.898 55.803 -0.535 0.000 0.885 182 Q CB 1.432 29.981 28.738 -0.315 0.000 1.218 182 Q HN 0.349 nan 8.270 nan 0.000 0.405 183 C N 3.468 122.321 119.300 -0.745 0.000 2.781 183 C HA 0.664 5.123 4.460 -0.000 0.000 0.348 183 C C -0.304 174.341 174.990 -0.575 0.000 1.051 183 C CA 0.748 59.326 59.018 -0.734 0.000 1.347 183 C CB -0.311 26.895 27.740 -0.890 0.000 1.846 183 C HN 1.040 nan 8.230 nan 0.000 0.473 184 G N 6.713 115.235 108.800 -0.463 0.000 3.019 184 G HA2 0.205 4.165 3.960 -0.000 0.000 0.686 184 G HA3 0.205 4.165 3.960 -0.000 0.000 0.686 184 G C -1.070 173.464 174.900 -0.610 0.000 1.056 184 G CA 0.087 44.822 45.100 -0.609 0.000 0.774 184 G HN 2.009 nan 8.290 nan 0.000 0.583 185 M N 0.257 119.716 119.600 -0.235 0.000 2.520 185 M HA 0.871 5.351 4.480 -0.000 0.000 0.280 185 M C -0.937 175.430 176.300 0.111 0.000 1.232 185 M CA -1.089 54.126 55.300 -0.142 0.000 0.892 185 M CB 2.508 35.060 32.600 -0.080 0.000 1.728 185 M HN 0.621 nan 8.290 nan 0.000 0.475 186 E N 2.228 122.481 120.200 0.089 0.000 2.187 186 E HA 0.695 5.045 4.350 -0.000 0.000 0.268 186 E C -1.701 174.862 176.600 -0.061 0.000 0.896 186 E CA -0.962 55.501 56.400 0.106 0.000 0.766 186 E CB 2.339 32.185 29.700 0.243 0.000 1.142 186 E HN 0.764 nan 8.360 nan 0.000 0.408 187 V N 1.658 121.494 119.914 -0.129 0.000 2.789 187 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 187 V C -0.576 175.467 176.094 -0.086 0.000 1.073 187 V CA -0.958 61.220 62.300 -0.204 0.000 0.921 187 V CB 1.375 32.843 31.823 -0.592 0.000 1.009 187 V HN 0.467 nan 8.190 nan 0.000 0.426 188 V N 5.501 125.380 119.914 -0.058 0.000 2.370 188 V HA 0.635 4.754 4.120 -0.000 0.000 0.279 188 V C -0.099 176.003 176.094 0.013 0.000 1.029 188 V CA -0.335 61.962 62.300 -0.004 0.000 0.870 188 V CB 0.821 32.647 31.823 0.005 0.000 0.984 188 V HN 0.917 nan 8.190 nan 0.000 0.451 189 L N 5.391 126.641 121.223 0.046 0.000 2.475 189 L HA 0.475 4.815 4.340 -0.000 0.000 0.253 189 L C 2.076 178.986 176.870 0.067 0.000 1.198 189 L CA 0.125 55.010 54.840 0.076 0.000 0.814 189 L CB 0.412 42.520 42.059 0.083 0.000 1.134 189 L HN 0.792 nan 8.230 nan 0.000 0.478 190 A N 1.137 124.005 122.820 0.080 0.000 2.024 190 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 190 A C 1.597 179.212 177.584 0.052 0.000 1.164 190 A CA 1.861 53.940 52.037 0.070 0.000 0.643 190 A CB -0.844 18.203 19.000 0.079 0.000 0.806 190 A HN 0.926 nan 8.150 nan 0.000 0.451 191 N N -1.143 117.585 118.700 0.046 0.000 2.383 191 N HA 0.251 4.990 4.740 -0.000 0.000 0.192 191 N C 0.990 176.519 175.510 0.032 0.000 1.141 191 N CA 1.124 54.194 53.050 0.033 0.000 0.851 191 N CB -0.330 38.173 38.487 0.027 0.000 0.976 191 N HN 0.740 nan 8.380 nan 0.000 0.465 192 G N -0.645 108.177 108.800 0.037 0.000 2.199 192 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.254 192 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.254 192 G C -0.550 174.370 174.900 0.034 0.000 0.982 192 G CA 0.195 45.315 45.100 0.034 0.000 0.632 192 G HN 0.467 nan 8.290 nan 0.000 0.529 193 D N 0.372 120.796 120.400 0.040 0.000 2.382 193 D HA 0.431 5.071 4.640 -0.000 0.000 0.245 193 D C 0.547 176.883 176.300 0.060 0.000 1.120 193 D CA 0.104 54.133 54.000 0.048 0.000 0.890 193 D CB 1.690 42.523 40.800 0.054 0.000 1.201 193 D HN 0.154 nan 8.370 nan 0.000 0.433 194 V N 3.845 123.793 119.914 0.056 0.000 2.318 194 V HA 0.088 4.207 4.120 -0.000 0.000 0.271 194 V C -0.436 175.714 176.094 0.093 0.000 1.030 194 V CA -0.739 61.591 62.300 0.051 0.000 0.844 194 V CB 0.087 31.920 31.823 0.016 0.000 1.015 194 V HN 0.365 nan 8.190 nan 0.000 0.460 195 Y N 6.272 126.552 120.300 -0.032 0.000 2.330 195 Y HA 0.656 5.205 4.550 -0.000 0.000 0.336 195 Y C 0.235 176.130 175.900 -0.009 0.000 1.036 195 Y CA -1.062 57.029 58.100 -0.015 0.000 1.125 195 Y CB 1.068 39.535 38.460 0.011 0.000 1.194 195 Y HN 0.545 nan 8.280 nan 0.000 0.469 196 R N 3.885 124.021 120.500 -0.607 0.000 2.437 196 R HA 0.361 4.701 4.340 -0.000 0.000 0.310 196 R C -0.208 175.646 176.300 -0.744 0.000 0.955 196 R CA -0.758 55.053 56.100 -0.482 0.000 0.851 196 R CB 1.522 31.553 30.300 -0.448 0.000 1.161 196 R HN 0.860 nan 8.270 nan 0.000 0.446 197 T N -0.509 113.827 114.554 -0.363 0.000 2.754 197 T HA 0.427 4.777 4.350 -0.000 0.000 0.286 197 T C 1.235 175.997 174.700 0.103 0.000 0.997 197 T CA 0.129 62.147 62.100 -0.137 0.000 0.982 197 T CB 1.129 70.060 68.868 0.106 0.000 1.027 197 T HN 0.752 nan 8.240 nan 0.000 0.529 198 G N 1.270 110.159 108.800 0.148 0.000 2.665 198 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.326 198 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.326 198 G C 0.852 175.860 174.900 0.181 0.000 1.231 198 G CA 0.754 45.963 45.100 0.181 0.000 0.992 198 G HN 0.741 nan 8.290 nan 0.000 0.549 199 M N 2.256 121.983 119.600 0.213 0.000 2.495 199 M HA 0.205 4.685 4.480 -0.000 0.000 0.237 199 M C 2.620 178.844 176.300 -0.127 0.000 1.131 199 M CA 1.115 56.484 55.300 0.115 0.000 1.032 199 M CB -0.860 31.849 32.600 0.181 0.000 1.513 199 M HN 0.642 nan 8.290 nan 0.000 0.488 200 G N 0.321 108.867 108.800 -0.423 0.000 2.470 200 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 200 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 200 G C 1.474 176.003 174.900 -0.617 0.000 1.121 200 G CA 0.885 45.338 45.100 -1.077 0.000 0.766 200 G HN 0.554 nan 8.290 nan 0.000 0.553 201 G N -0.288 108.314 108.800 -0.329 0.000 2.650 201 G HA2 0.188 4.147 3.960 -0.000 0.000 0.214 201 G HA3 0.188 4.147 3.960 -0.000 0.000 0.214 201 G C 0.432 175.251 174.900 -0.136 0.000 1.136 201 G CA 0.072 45.054 45.100 -0.196 0.000 0.789 201 G HN 0.265 nan 8.290 nan 0.000 0.536 202 V N 2.418 122.253 119.914 -0.130 0.000 2.427 202 V HA 0.198 4.317 4.120 -0.000 0.000 0.268 202 V C -1.943 174.089 176.094 -0.103 0.000 1.046 202 V CA -1.500 60.749 62.300 -0.086 0.000 0.970 202 V CB 1.283 33.075 31.823 -0.051 0.000 1.001 202 V HN 0.039 nan 8.190 nan 0.000 0.476 203 P HA 0.248 nan 4.420 nan 0.000 0.267 203 P C 0.895 178.160 177.300 -0.058 0.000 1.209 203 P CA 1.011 64.067 63.100 -0.073 0.000 0.763 203 P CB 0.650 32.318 31.700 -0.053 0.000 0.816 204 G N 2.098 110.863 108.800 -0.058 0.000 2.148 204 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 204 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 204 G C 0.312 175.195 174.900 -0.027 0.000 0.981 204 G CA 0.217 45.295 45.100 -0.036 0.000 0.670 204 G HN 0.752 nan 8.290 nan 0.000 0.528 205 S N -0.074 115.601 115.700 -0.041 0.000 2.601 205 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 205 S C 0.826 175.433 174.600 0.011 0.000 1.305 205 S CA 0.169 58.359 58.200 -0.018 0.000 1.022 205 S CB 1.603 64.784 63.200 -0.031 0.000 0.940 205 S HN 0.894 nan 8.310 nan 0.000 0.525 206 N N -0.371 118.355 118.700 0.043 0.000 2.291 206 N HA 0.041 4.781 4.740 -0.000 0.000 0.244 206 N C 0.417 175.984 175.510 0.095 0.000 1.216 206 N CA 0.007 53.106 53.050 0.082 0.000 0.879 206 N CB -0.177 38.360 38.487 0.084 0.000 1.167 206 N HN 0.722 nan 8.380 nan 0.000 0.515 207 T N -5.584 109.025 114.554 0.091 0.000 3.054 207 T HA 0.062 4.412 4.350 -0.000 0.000 0.255 207 T C 0.981 175.780 174.700 0.165 0.000 1.035 207 T CA -0.502 61.665 62.100 0.112 0.000 0.941 207 T CB -0.270 68.665 68.868 0.112 0.000 1.026 207 T HN 0.192 nan 8.240 nan 0.000 0.533 208 W N 2.734 123.988 121.300 -0.077 0.000 2.325 208 W HA -0.016 4.644 4.660 -0.000 0.000 0.299 208 W C 1.139 177.547 176.519 -0.185 0.000 1.215 208 W CA 1.146 58.423 57.345 -0.113 0.000 1.244 208 W CB -0.311 29.075 29.460 -0.122 0.000 1.140 208 W HN 0.251 nan 8.180 nan 0.000 0.523 209 Q N -0.866 118.814 119.800 -0.201 0.000 2.189 209 Q HA 0.151 4.491 4.340 -0.000 0.000 0.221 209 Q C 1.421 177.349 176.000 -0.119 0.000 0.848 209 Q CA 0.235 55.774 55.803 -0.441 0.000 1.007 209 Q CB 0.198 28.305 28.738 -1.052 0.000 1.116 209 Q HN 0.187 nan 8.270 nan 0.000 0.481 210 I N -1.504 119.092 120.570 0.043 0.000 3.443 210 I HA 0.177 4.346 4.170 -0.000 0.000 0.277 210 I C -0.088 176.199 176.117 0.283 0.000 1.169 210 I CA 0.425 61.825 61.300 0.166 0.000 1.419 210 I CB 0.147 38.212 38.000 0.108 0.000 1.331 210 I HN 0.061 nan 8.210 nan 0.000 0.458 211 F N 2.658 122.643 119.950 0.058 0.000 2.427 211 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 211 F C 1.254 177.003 175.800 -0.085 0.000 1.125 211 F CA -0.833 57.165 58.000 -0.003 0.000 0.989 211 F CB 1.159 40.169 39.000 0.016 0.000 1.165 211 F HN -0.180 nan 8.300 nan 0.000 0.442 212 K N 3.579 123.497 120.400 -0.805 0.000 1.991 212 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 212 K C 1.492 177.687 176.600 -0.675 0.000 1.049 212 K CA 2.747 58.480 56.287 -0.923 0.000 0.932 212 K CB -0.139 31.448 32.500 -1.523 0.000 0.717 212 K HN 0.784 nan 8.250 nan 0.000 0.441 213 W N 0.329 121.232 121.300 -0.661 0.000 2.379 213 W HA -0.004 4.655 4.660 -0.001 0.000 0.307 213 W C 1.511 177.996 176.519 -0.057 0.000 1.200 213 W CA 0.301 57.443 57.345 -0.338 0.000 1.297 213 W CB -0.699 28.572 29.460 -0.317 0.000 1.140 213 W HN 0.385 nan 8.180 nan 0.000 0.507 214 G N 0.755 109.738 108.800 0.304 0.000 2.498 214 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.251 214 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.251 214 G C -1.164 174.055 174.900 0.532 0.000 1.170 214 G CA 0.253 45.633 45.100 0.467 0.000 0.944 214 G HN 0.452 nan 8.290 nan 0.000 0.567 215 Y N 0.852 121.306 120.300 0.256 0.000 2.524 215 Y HA 0.572 5.122 4.550 -0.000 0.000 0.347 215 Y C 0.700 176.693 175.900 0.156 0.000 1.005 215 Y CA 1.285 59.503 58.100 0.198 0.000 1.025 215 Y CB 1.476 40.028 38.460 0.154 0.000 1.275 215 Y HN 2.703 nan 8.280 nan 0.000 0.460 216 G N 4.137 112.580 108.800 -0.595 0.000 2.632 216 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.224 216 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.224 216 G C -2.705 172.116 174.900 -0.133 0.000 1.341 216 G CA -0.683 44.167 45.100 -0.416 0.000 0.880 216 G HN 0.712 nan 8.290 nan 0.000 0.566 217 P HA 0.381 nan 4.420 nan 0.000 0.268 217 P C -0.211 177.131 177.300 0.070 0.000 1.204 217 P CA 0.504 63.592 63.100 -0.021 0.000 0.768 217 P CB 1.083 32.763 31.700 -0.032 0.000 0.842 218 T N 3.128 117.732 114.554 0.082 0.000 2.753 218 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 218 T C 0.917 175.728 174.700 0.185 0.000 0.981 218 T CA -0.593 61.616 62.100 0.182 0.000 0.956 218 T CB -0.453 68.561 68.868 0.242 0.000 0.936 218 T HN 0.237 nan 8.240 nan 0.000 0.463 219 L N 3.733 125.115 121.223 0.265 0.000 2.628 219 L HA 0.269 4.608 4.340 -0.000 0.000 0.229 219 L C 1.515 178.590 176.870 0.343 0.000 1.137 219 L CA -0.107 54.875 54.840 0.238 0.000 0.909 219 L CB -0.132 42.070 42.059 0.238 0.000 1.137 219 L HN 0.550 nan 8.230 nan 0.000 0.470 220 D N 1.313 121.958 120.400 0.408 0.000 2.133 220 D HA -0.186 4.453 4.640 -0.000 0.000 0.195 220 D C 2.255 178.824 176.300 0.447 0.000 0.997 220 D CA 1.664 55.955 54.000 0.485 0.000 0.840 220 D CB -0.077 40.958 40.800 0.392 0.000 0.947 220 D HN 0.349 nan 8.370 nan 0.000 0.452 221 G N 0.252 109.300 108.800 0.412 0.000 2.448 221 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 221 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 221 G C 1.444 176.313 174.900 -0.052 0.000 1.127 221 G CA 0.369 45.562 45.100 0.155 0.000 0.766 221 G HN 0.190 nan 8.290 nan 0.000 0.552 222 M N -0.629 118.918 119.600 -0.088 0.000 2.279 222 M HA 0.067 4.547 4.480 -0.000 0.000 0.264 222 M C 1.743 177.887 176.300 -0.260 0.000 1.062 222 M CA 1.246 56.403 55.300 -0.238 0.000 1.099 222 M CB -0.050 32.263 32.600 -0.479 0.000 1.394 222 M HN 0.261 nan 8.290 nan 0.000 0.426 223 F N -0.281 119.729 119.950 0.100 0.000 2.473 223 F HA 0.042 4.569 4.527 -0.001 0.000 0.294 223 F C 1.609 177.351 175.800 -0.096 0.000 1.103 223 F CA 0.525 58.554 58.000 0.049 0.000 1.442 223 F CB -0.907 38.141 39.000 0.081 0.000 1.097 223 F HN 0.080 nan 8.300 nan 0.000 0.547 224 T N -0.674 113.847 114.554 -0.055 0.000 2.870 224 T HA 0.132 4.481 4.350 -0.000 0.000 0.300 224 T C 0.447 175.003 174.700 -0.241 0.000 0.989 224 T CA -0.327 61.634 62.100 -0.232 0.000 1.139 224 T CB 1.162 69.686 68.868 -0.574 0.000 0.920 224 T HN 0.401 nan 8.240 nan 0.000 0.537 225 Q N -0.327 119.340 119.800 -0.223 0.000 2.480 225 Q HA -0.230 4.110 4.340 -0.000 0.000 0.265 225 Q C 0.095 175.958 176.000 -0.228 0.000 1.072 225 Q CA 0.850 56.525 55.803 -0.214 0.000 1.018 225 Q CB -1.914 26.694 28.738 -0.217 0.000 1.433 225 Q HN 1.118 nan 8.270 nan 0.000 0.513 226 A N 0.845 123.513 122.820 -0.252 0.000 2.524 226 A HA 0.718 5.038 4.320 -0.000 0.000 0.286 226 A C -0.312 177.044 177.584 -0.381 0.000 1.203 226 A CA -0.276 51.517 52.037 -0.406 0.000 0.736 226 A CB 0.888 19.572 19.000 -0.527 0.000 1.322 226 A HN 0.287 nan 8.150 nan 0.000 0.424 227 N N -0.853 117.501 118.700 -0.575 0.000 2.599 227 N HA 0.244 4.983 4.740 -0.000 0.000 0.309 227 N C -1.330 174.062 175.510 -0.196 0.000 1.743 227 N CA -0.217 52.648 53.050 -0.308 0.000 0.918 227 N CB -0.196 38.173 38.487 -0.196 0.000 1.339 227 N HN 0.447 nan 8.380 nan 0.000 0.493 228 Y N -0.374 119.979 120.300 0.088 0.000 2.507 228 Y HA 0.631 5.181 4.550 -0.000 0.000 0.254 228 Y C 1.182 177.270 175.900 0.313 0.000 1.171 228 Y CA -0.662 57.526 58.100 0.147 0.000 1.238 228 Y CB 0.764 39.247 38.460 0.038 0.000 1.148 228 Y HN 0.376 nan 8.280 nan 0.000 0.525 229 G N -0.323 108.687 108.800 0.350 0.000 2.387 229 G HA2 0.479 4.439 3.960 -0.000 0.000 0.294 229 G HA3 0.479 4.439 3.960 -0.000 0.000 0.294 229 G C -1.899 173.015 174.900 0.023 0.000 1.509 229 G CA -0.914 44.282 45.100 0.161 0.000 0.806 229 G HN -0.030 nan 8.290 nan 0.000 0.546 230 I N 0.828 121.370 120.570 -0.046 0.000 2.355 230 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 230 I C 0.414 176.469 176.117 -0.103 0.000 0.999 230 I CA -0.607 60.648 61.300 -0.075 0.000 1.163 230 I CB 1.652 39.620 38.000 -0.054 0.000 1.316 230 I HN 0.564 nan 8.210 nan 0.000 0.454 231 C N 5.793 125.024 119.300 -0.115 0.000 2.627 231 C HA 0.226 4.686 4.460 -0.000 0.000 0.404 231 C C 1.770 176.708 174.990 -0.086 0.000 1.340 231 C CA 0.158 59.107 59.018 -0.115 0.000 1.758 231 C CB -0.606 27.070 27.740 -0.107 0.000 2.501 231 C HN 0.963 nan 8.230 nan 0.000 0.588 232 T N 1.879 116.395 114.554 -0.064 0.000 2.990 232 T HA 0.298 4.647 4.350 -0.000 0.000 0.250 232 T C 0.268 174.952 174.700 -0.026 0.000 1.041 232 T CA 0.228 62.305 62.100 -0.038 0.000 1.010 232 T CB 0.063 68.921 68.868 -0.017 0.000 1.003 232 T HN 0.753 nan 8.240 nan 0.000 0.499 233 K N 0.249 120.630 120.400 -0.031 0.000 2.546 233 K HA 0.652 4.972 4.320 -0.000 0.000 0.264 233 K C -1.845 174.669 176.600 -0.143 0.000 0.937 233 K CA -0.601 55.654 56.287 -0.054 0.000 0.833 233 K CB 2.789 35.308 32.500 0.031 0.000 1.378 233 K HN 0.113 nan 8.250 nan 0.000 0.432 234 M N 1.315 120.802 119.600 -0.188 0.000 2.322 234 M HA 0.449 4.928 4.480 -0.000 0.000 0.285 234 M C -1.337 174.839 176.300 -0.207 0.000 1.119 234 M CA -0.481 54.685 55.300 -0.222 0.000 0.953 234 M CB 2.102 34.631 32.600 -0.118 0.000 1.701 234 M HN 0.793 nan 8.290 nan 0.000 0.479 235 G N 3.258 111.843 108.800 -0.360 0.000 2.432 235 G HA2 0.834 4.794 3.960 -0.000 0.000 0.331 235 G HA3 0.834 4.794 3.960 -0.000 0.000 0.331 235 G C -1.611 173.209 174.900 -0.133 0.000 1.170 235 G CA -0.486 44.419 45.100 -0.325 0.000 0.943 235 G HN 0.733 nan 8.290 nan 0.000 0.483 236 F N -1.499 118.281 119.950 -0.284 0.000 2.713 236 F HA 0.714 5.240 4.527 -0.000 0.000 0.311 236 F C -1.625 174.154 175.800 -0.035 0.000 1.141 236 F CA -2.536 55.282 58.000 -0.303 0.000 0.939 236 F CB 1.026 39.904 39.000 -0.203 0.000 1.325 236 F HN 0.389 nan 8.300 nan 0.000 0.453 237 W N 2.689 124.095 121.300 0.178 0.000 2.313 237 W HA 0.693 5.353 4.660 -0.000 0.000 0.328 237 W C -0.824 175.875 176.519 0.300 0.000 1.197 237 W CA -1.509 55.951 57.345 0.191 0.000 1.235 237 W CB 1.195 30.787 29.460 0.219 0.000 1.158 237 W HN 0.482 nan 8.180 nan 0.000 0.578 238 L N 3.600 125.032 121.223 0.348 0.000 2.346 238 L HA 0.461 4.801 4.340 -0.000 0.000 0.276 238 L C 0.248 176.947 176.870 -0.286 0.000 1.006 238 L CA -1.036 53.833 54.840 0.049 0.000 0.817 238 L CB 1.864 43.904 42.059 -0.032 0.000 1.272 238 L HN 0.266 nan 8.230 nan 0.000 0.421 239 M N 5.571 124.716 119.600 -0.759 0.000 2.200 239 M HA 0.284 4.764 4.480 -0.000 0.000 0.355 239 M C -2.235 173.832 176.300 -0.389 0.000 1.283 239 M CA -1.371 53.344 55.300 -0.974 0.000 1.124 239 M CB 1.119 33.087 32.600 -1.053 0.000 1.625 239 M HN 0.213 nan 8.290 nan 0.000 0.463 240 P HA 0.053 nan 4.420 nan 0.000 0.271 240 P C -1.486 175.756 177.300 -0.097 0.000 1.216 240 P CA 0.005 63.030 63.100 -0.126 0.000 0.771 240 P CB 0.427 32.082 31.700 -0.075 0.000 0.864 241 K N 4.827 125.192 120.400 -0.059 0.000 2.436 241 K HA 0.115 4.435 4.320 -0.000 0.000 0.282 241 K C -1.665 174.948 176.600 0.021 0.000 1.044 241 K CA -1.199 55.076 56.287 -0.020 0.000 1.028 241 K CB -0.176 32.316 32.500 -0.012 0.000 0.919 241 K HN 0.392 nan 8.250 nan 0.000 0.474 242 P HA 0.124 nan 4.420 nan 0.000 0.277 242 P C -2.215 175.147 177.300 0.103 0.000 1.240 242 P CA -1.307 61.860 63.100 0.113 0.000 0.798 242 P CB 0.917 32.749 31.700 0.220 0.000 0.979 243 P HA -0.012 nan 4.420 nan 0.000 0.221 243 P C 0.118 177.470 177.300 0.086 0.000 1.150 243 P CA 0.853 63.996 63.100 0.071 0.000 0.800 243 P CB 0.394 32.126 31.700 0.053 0.000 0.787 244 V N 0.680 120.659 119.914 0.109 0.000 2.638 244 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 244 V C -0.897 175.293 176.094 0.160 0.000 1.052 244 V CA -0.801 61.561 62.300 0.105 0.000 0.885 244 V CB 2.361 34.215 31.823 0.052 0.000 0.999 244 V HN -0.027 nan 8.190 nan 0.000 0.424 245 F N 4.429 124.348 119.950 -0.051 0.000 2.493 245 F HA 0.701 5.228 4.527 -0.001 0.000 0.329 245 F C -0.244 175.467 175.800 -0.148 0.000 1.126 245 F CA -0.573 57.334 58.000 -0.155 0.000 0.937 245 F CB 1.396 40.333 39.000 -0.106 0.000 1.146 245 F HN 0.445 nan 8.300 nan 0.000 0.442 246 K N 8.971 128.933 120.400 -0.730 0.000 2.579 246 K HA 0.442 4.762 4.320 -0.000 0.000 0.225 246 K C -2.964 173.263 176.600 -0.621 0.000 0.992 246 K CA -2.062 53.851 56.287 -0.624 0.000 1.018 246 K CB 1.322 33.605 32.500 -0.363 0.000 1.249 246 K HN 0.288 nan 8.250 nan 0.000 0.489 247 P HA 0.296 nan 4.420 nan 0.000 0.284 247 P C -1.076 176.298 177.300 0.123 0.000 1.258 247 P CA -0.410 62.458 63.100 -0.387 0.000 0.824 247 P CB 0.604 32.002 31.700 -0.503 0.000 1.038 248 F N -1.665 118.272 119.950 -0.021 0.000 2.662 248 F HA 0.747 5.273 4.527 -0.000 0.000 0.312 248 F C -1.236 174.620 175.800 0.093 0.000 1.113 248 F CA -1.220 56.885 58.000 0.175 0.000 0.951 248 F CB 1.989 41.134 39.000 0.241 0.000 1.344 248 F HN 0.288 nan 8.300 nan 0.000 0.462 249 E N 1.205 121.558 120.200 0.256 0.000 2.340 249 E HA 0.686 5.036 4.350 -0.000 0.000 0.273 249 E C -2.124 174.428 176.600 -0.081 0.000 0.891 249 E CA -1.076 55.210 56.400 -0.191 0.000 0.757 249 E CB 2.937 32.457 29.700 -0.301 0.000 1.231 249 E HN 0.677 nan 8.360 nan 0.000 0.439 250 V N 5.050 124.818 119.914 -0.243 0.000 2.447 250 V HA 0.381 4.500 4.120 -0.000 0.000 0.292 250 V C -0.084 175.791 176.094 -0.365 0.000 1.021 250 V CA -0.655 61.424 62.300 -0.369 0.000 0.850 250 V CB 1.061 32.528 31.823 -0.594 0.000 1.005 250 V HN 0.620 nan 8.190 nan 0.000 0.426 251 I N 4.900 125.232 120.570 -0.396 0.000 2.365 251 I HA 0.455 4.624 4.170 -0.000 0.000 0.291 251 I C -0.809 175.063 176.117 -0.408 0.000 1.004 251 I CA 0.013 61.173 61.300 -0.233 0.000 1.311 251 I CB 0.961 38.883 38.000 -0.129 0.000 1.401 251 I HN 0.415 nan 8.210 nan 0.000 0.491 252 F N 4.293 124.271 119.950 0.047 0.000 2.477 252 F HA 0.314 4.840 4.527 -0.000 0.000 0.335 252 F C 1.233 177.088 175.800 0.092 0.000 1.130 252 F CA -0.566 57.486 58.000 0.087 0.000 0.948 252 F CB 1.493 40.591 39.000 0.163 0.000 1.154 252 F HN 0.499 nan 8.300 nan 0.000 0.439 253 E N 0.590 120.921 120.200 0.217 0.000 2.047 253 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 253 E C -0.155 176.533 176.600 0.146 0.000 0.987 253 E CA 0.978 57.462 56.400 0.140 0.000 0.799 253 E CB 0.107 29.862 29.700 0.091 0.000 0.752 253 E HN 0.488 nan 8.360 nan 0.000 0.449 254 D N -0.117 120.398 120.400 0.192 0.000 2.175 254 D HA 0.011 4.651 4.640 -0.000 0.000 0.248 254 D C 0.440 176.880 176.300 0.233 0.000 1.047 254 D CA -0.066 54.034 54.000 0.167 0.000 0.883 254 D CB 1.309 42.195 40.800 0.144 0.000 1.180 254 D HN -0.108 nan 8.370 nan 0.000 0.438 255 E N 2.217 122.529 120.200 0.186 0.000 2.204 255 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 255 E C 1.303 178.155 176.600 0.421 0.000 0.990 255 E CA 0.693 57.265 56.400 0.287 0.000 0.821 255 E CB 0.077 29.863 29.700 0.143 0.000 0.750 255 E HN 0.545 nan 8.360 nan 0.000 0.477 256 A N 0.807 123.761 122.820 0.224 0.000 2.167 256 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 256 A C 1.319 178.942 177.584 0.064 0.000 1.151 256 A CA 0.824 52.939 52.037 0.130 0.000 0.735 256 A CB -0.041 19.009 19.000 0.083 0.000 0.802 256 A HN 0.162 nan 8.150 nan 0.000 0.467 257 D N -0.200 120.259 120.400 0.098 0.000 2.264 257 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 257 D C 1.514 177.652 176.300 -0.270 0.000 0.966 257 D CA 0.567 54.547 54.000 -0.033 0.000 0.864 257 D CB -0.254 40.573 40.800 0.045 0.000 0.933 257 D HN 0.434 nan 8.370 nan 0.000 0.499 258 I N 0.532 120.883 120.570 -0.366 0.000 2.335 258 I HA -0.253 3.916 4.170 -0.000 0.000 0.251 258 I C 1.988 177.795 176.117 -0.517 0.000 1.129 258 I CA 0.944 61.812 61.300 -0.720 0.000 1.402 258 I CB -0.019 37.289 38.000 -1.154 0.000 1.069 258 I HN -0.162 nan 8.210 nan 0.000 0.424 259 V N 0.094 119.813 119.914 -0.324 0.000 2.358 259 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 259 V C 2.311 178.282 176.094 -0.206 0.000 1.047 259 V CA 2.097 64.251 62.300 -0.243 0.000 1.035 259 V CB -0.833 30.902 31.823 -0.147 0.000 0.658 259 V HN 0.454 nan 8.190 nan 0.000 0.452 260 E N -0.304 119.788 120.200 -0.181 0.000 2.230 260 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 260 E C 2.165 178.675 176.600 -0.150 0.000 0.987 260 E CA 0.692 57.014 56.400 -0.131 0.000 0.841 260 E CB -0.038 29.620 29.700 -0.070 0.000 0.783 260 E HN 0.565 nan 8.360 nan 0.000 0.481 261 I N 0.608 121.028 120.570 -0.249 0.000 2.113 261 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 261 I C 2.339 178.348 176.117 -0.181 0.000 1.070 261 I CA 0.878 62.034 61.300 -0.241 0.000 1.332 261 I CB -0.317 37.378 38.000 -0.508 0.000 1.044 261 I HN -0.032 nan 8.210 nan 0.000 0.402 262 V N 0.851 120.607 119.914 -0.263 0.000 2.287 262 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 262 V C 2.007 178.009 176.094 -0.153 0.000 1.053 262 V CA 2.062 64.227 62.300 -0.226 0.000 1.027 262 V CB -0.707 30.920 31.823 -0.327 0.000 0.646 262 V HN 0.423 nan 8.190 nan 0.000 0.447 263 D N 0.057 120.368 120.400 -0.148 0.000 2.264 263 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 263 D C 2.068 178.311 176.300 -0.093 0.000 0.966 263 D CA 1.452 55.386 54.000 -0.109 0.000 0.864 263 D CB -0.021 40.718 40.800 -0.101 0.000 0.933 263 D HN 0.493 nan 8.370 nan 0.000 0.499 264 A N 0.210 122.970 122.820 -0.100 0.000 1.984 264 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 264 A C 2.050 179.560 177.584 -0.124 0.000 1.173 264 A CA 0.279 52.250 52.037 -0.110 0.000 0.673 264 A CB -0.077 18.856 19.000 -0.111 0.000 0.830 264 A HN 0.111 nan 8.150 nan 0.000 0.453 265 L N -0.542 120.626 121.223 -0.091 0.000 2.270 265 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 265 L C 2.464 179.312 176.870 -0.036 0.000 1.104 265 L CA 1.224 56.032 54.840 -0.054 0.000 0.804 265 L CB -0.990 41.075 42.059 0.010 0.000 0.937 265 L HN 0.553 nan 8.230 nan 0.000 0.450 266 R N 1.089 121.560 120.500 -0.048 0.000 2.094 266 R HA -0.164 4.175 4.340 -0.000 0.000 0.239 266 R C -0.496 175.789 176.300 -0.026 0.000 1.137 266 R CA 2.061 58.139 56.100 -0.035 0.000 0.943 266 R CB -1.036 29.235 30.300 -0.047 0.000 0.850 266 R HN 0.239 nan 8.270 nan 0.000 0.433 267 P HA -0.130 nan 4.420 nan 0.000 0.221 267 P C 1.306 178.594 177.300 -0.020 0.000 1.150 267 P CA 1.214 64.296 63.100 -0.029 0.000 0.800 267 P CB -0.071 31.605 31.700 -0.041 0.000 0.787 268 L N -1.008 120.201 121.223 -0.024 0.000 2.156 268 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 268 L C 2.873 179.764 176.870 0.035 0.000 1.095 268 L CA 0.891 55.729 54.840 -0.003 0.000 0.770 268 L CB -0.537 41.511 42.059 -0.018 0.000 0.914 268 L HN -0.069 nan 8.230 nan 0.000 0.439 269 R N 0.199 120.720 120.500 0.034 0.000 2.127 269 R HA -0.005 4.335 4.340 -0.000 0.000 0.217 269 R C 2.096 178.419 176.300 0.038 0.000 1.074 269 R CA 1.226 57.356 56.100 0.051 0.000 0.991 269 R CB -0.190 30.138 30.300 0.046 0.000 0.895 269 R HN 0.188 nan 8.270 nan 0.000 0.450 270 M N -0.207 119.405 119.600 0.020 0.000 2.349 270 M HA -0.040 4.440 4.480 -0.000 0.000 0.266 270 M C 1.163 177.474 176.300 0.019 0.000 1.076 270 M CA 1.558 56.867 55.300 0.016 0.000 1.126 270 M CB 0.181 32.783 32.600 0.004 0.000 1.392 270 M HN 0.253 nan 8.290 nan 0.000 0.440 271 S N -0.948 114.764 115.700 0.020 0.000 2.575 271 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 271 S C 0.731 175.354 174.600 0.038 0.000 0.966 271 S CA -0.030 58.184 58.200 0.022 0.000 0.911 271 S CB -0.382 62.826 63.200 0.014 0.000 0.780 271 S HN 0.664 nan 8.310 nan 0.000 0.514 272 N N 0.204 118.934 118.700 0.050 0.000 2.782 272 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 272 N C 0.168 175.735 175.510 0.094 0.000 1.101 272 N CA 1.028 54.121 53.050 0.071 0.000 0.764 272 N CB -1.520 37.004 38.487 0.062 0.000 1.122 272 N HN 0.563 nan 8.380 nan 0.000 0.561 273 T N 0.045 114.651 114.554 0.087 0.000 2.857 273 T HA 0.073 4.423 4.350 -0.000 0.000 0.266 273 T C 1.116 175.911 174.700 0.159 0.000 1.048 273 T CA 0.733 62.893 62.100 0.100 0.000 1.139 273 T CB 0.350 69.253 68.868 0.058 0.000 0.874 273 T HN 0.270 nan 8.240 nan 0.000 0.455 274 I N 3.225 123.897 120.570 0.170 0.000 2.371 274 I HA 0.206 4.376 4.170 -0.000 0.000 0.282 274 I C -1.609 174.632 176.117 0.206 0.000 1.031 274 I CA -2.220 59.227 61.300 0.244 0.000 1.180 274 I CB 2.281 40.436 38.000 0.259 0.000 1.336 274 I HN -0.031 nan 8.210 nan 0.000 0.467 275 P HA -0.067 nan 4.420 nan 0.000 0.227 275 P C -0.130 177.256 177.300 0.143 0.000 1.161 275 P CA 0.841 64.044 63.100 0.171 0.000 0.788 275 P CB 0.094 31.895 31.700 0.168 0.000 0.822 276 N N 0.340 119.171 118.700 0.219 0.000 2.482 276 N HA 0.084 4.824 4.740 -0.000 0.000 0.279 276 N C -0.518 175.085 175.510 0.154 0.000 1.182 276 N CA -0.479 52.681 53.050 0.183 0.000 0.969 276 N CB 0.226 38.892 38.487 0.299 0.000 1.201 276 N HN -0.167 nan 8.380 nan 0.000 0.523 277 S N -0.261 115.513 115.700 0.123 0.000 2.488 277 S HA 0.177 4.647 4.470 -0.000 0.000 0.278 277 S C 0.387 175.065 174.600 0.131 0.000 1.259 277 S CA -0.959 57.305 58.200 0.106 0.000 1.061 277 S CB 0.082 63.319 63.200 0.061 0.000 0.910 277 S HN 0.426 nan 8.310 nan 0.000 0.491 278 V N 4.565 124.543 119.914 0.105 0.000 2.439 278 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 278 V C 0.207 176.349 176.094 0.079 0.000 1.040 278 V CA -0.448 61.903 62.300 0.086 0.000 1.002 278 V CB 0.439 32.316 31.823 0.091 0.000 1.000 278 V HN 0.758 nan 8.190 nan 0.000 0.477 279 V N 7.460 127.411 119.914 0.063 0.000 2.383 279 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 279 V C 0.089 176.231 176.094 0.081 0.000 1.036 279 V CA -0.256 62.064 62.300 0.032 0.000 0.889 279 V CB 1.248 33.014 31.823 -0.095 0.000 0.985 279 V HN 0.666 nan 8.190 nan 0.000 0.459 280 I N 4.840 125.472 120.570 0.104 0.000 2.371 280 I HA 0.601 4.770 4.170 -0.000 0.000 0.282 280 I C 0.490 176.785 176.117 0.298 0.000 1.031 280 I CA -0.335 61.078 61.300 0.188 0.000 1.180 280 I CB 1.298 39.345 38.000 0.077 0.000 1.336 280 I HN 0.620 nan 8.210 nan 0.000 0.467 281 A N 4.808 127.800 122.820 0.287 0.000 2.309 281 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 281 A C 0.520 178.310 177.584 0.344 0.000 1.165 281 A CA -0.436 51.731 52.037 0.216 0.000 0.821 281 A CB 0.694 19.740 19.000 0.077 0.000 1.102 281 A HN 0.756 nan 8.150 nan 0.000 0.500 282 S N 1.800 117.629 115.700 0.215 0.000 2.608 282 S HA 0.197 4.666 4.470 -0.000 0.000 0.261 282 S C 1.155 175.715 174.600 -0.066 0.000 1.314 282 S CA 0.401 58.508 58.200 -0.156 0.000 0.992 282 S CB 0.261 63.301 63.200 -0.266 0.000 0.935 282 S HN 0.688 nan 8.310 nan 0.000 0.564 283 T N 1.469 115.913 114.554 -0.184 0.000 2.684 283 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 283 T C 1.700 176.307 174.700 -0.154 0.000 1.036 283 T CA 1.686 63.713 62.100 -0.121 0.000 1.148 283 T CB -0.645 68.140 68.868 -0.139 0.000 0.863 283 T HN 0.522 nan 8.240 nan 0.000 0.436 284 L N -0.574 120.501 121.223 -0.247 0.000 2.201 284 L HA -0.021 4.318 4.340 -0.000 0.000 0.212 284 L C 2.563 179.176 176.870 -0.429 0.000 1.105 284 L CA 0.927 55.453 54.840 -0.523 0.000 0.775 284 L CB -0.471 41.199 42.059 -0.648 0.000 0.913 284 L HN 0.448 nan 8.230 nan 0.000 0.440 285 W N 1.796 122.919 121.300 -0.295 0.000 2.407 285 W HA -0.195 4.465 4.660 -0.000 0.000 0.305 285 W C 2.310 178.778 176.519 -0.084 0.000 1.196 285 W CA 1.794 59.042 57.345 -0.162 0.000 1.311 285 W CB -0.058 29.366 29.460 -0.061 0.000 1.135 285 W HN 0.187 nan 8.180 nan 0.000 0.514 286 E N 0.638 121.001 120.200 0.271 0.000 2.118 286 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 286 E C 2.260 178.927 176.600 0.112 0.000 0.992 286 E CA 2.340 58.884 56.400 0.239 0.000 0.804 286 E CB -0.552 29.270 29.700 0.203 0.000 0.741 286 E HN 0.137 nan 8.360 nan 0.000 0.458 287 A N -0.128 122.682 122.820 -0.016 0.000 1.898 287 A HA 0.004 4.323 4.320 -0.000 0.000 0.216 287 A C 2.453 180.060 177.584 0.037 0.000 1.181 287 A CA 1.567 53.592 52.037 -0.020 0.000 0.620 287 A CB -1.161 17.750 19.000 -0.148 0.000 0.819 287 A HN 0.405 nan 8.150 nan 0.000 0.442 288 G N -0.177 108.570 108.800 -0.088 0.000 2.422 288 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 288 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 288 G C 1.838 176.748 174.900 0.017 0.000 1.140 288 G CA 1.589 46.685 45.100 -0.006 0.000 0.775 288 G HN 0.833 nan 8.290 nan 0.000 0.545 289 S N 0.120 115.803 115.700 -0.027 0.000 2.496 289 S HA 0.398 4.868 4.470 -0.000 0.000 0.224 289 S C 2.092 176.680 174.600 -0.019 0.000 0.996 289 S CA 0.937 59.117 58.200 -0.032 0.000 0.927 289 S CB 0.145 63.381 63.200 0.060 0.000 0.774 289 S HN 0.461 nan 8.310 nan 0.000 0.524 290 A N 0.577 123.425 122.820 0.047 0.000 2.345 290 A HA 0.336 4.656 4.320 -0.000 0.000 0.225 290 A C 0.404 177.995 177.584 0.012 0.000 1.243 290 A CA -0.102 51.923 52.037 -0.020 0.000 0.875 290 A CB -0.919 18.127 19.000 0.076 0.000 0.929 290 A HN 0.752 nan 8.150 nan 0.000 0.502 291 H N -1.607 117.488 119.070 0.042 0.000 2.886 291 H HA -0.123 4.433 4.556 -0.000 0.000 0.294 291 H C -0.739 174.654 175.328 0.109 0.000 1.246 291 H CA 0.073 56.153 56.048 0.053 0.000 1.142 291 H CB -1.992 27.783 29.762 0.022 0.000 1.358 291 H HN 0.424 nan 8.280 nan 0.000 0.406 292 L N 1.520 122.916 121.223 0.289 0.000 2.325 292 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 292 L C 1.122 178.212 176.870 0.367 0.000 1.054 292 L CA -0.390 54.641 54.840 0.319 0.000 0.804 292 L CB 1.573 43.852 42.059 0.366 0.000 1.200 292 L HN 0.225 nan 8.230 nan 0.000 0.436 293 T N -1.747 112.921 114.554 0.190 0.000 2.952 293 T HA 0.334 4.683 4.350 -0.000 0.000 0.286 293 T C 0.791 175.254 174.700 -0.395 0.000 1.024 293 T CA -0.799 61.254 62.100 -0.079 0.000 1.029 293 T CB 2.096 70.898 68.868 -0.109 0.000 1.094 293 T HN 0.604 nan 8.240 nan 0.000 0.515 294 R N 0.266 120.152 120.500 -1.024 0.000 2.090 294 R HA 0.055 4.395 4.340 -0.000 0.000 0.228 294 R C 2.414 178.514 176.300 -0.334 0.000 1.110 294 R CA 1.160 56.668 56.100 -0.987 0.000 0.973 294 R CB -0.870 28.727 30.300 -1.171 0.000 0.869 294 R HN 0.824 nan 8.270 nan 0.000 0.440 295 A N 1.298 123.950 122.820 -0.280 0.000 2.125 295 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 295 A C 1.733 179.256 177.584 -0.101 0.000 1.156 295 A CA 1.388 53.331 52.037 -0.156 0.000 0.671 295 A CB -0.340 18.572 19.000 -0.145 0.000 0.794 295 A HN 0.671 nan 8.150 nan 0.000 0.459 296 Q N -3.231 116.525 119.800 -0.072 0.000 2.246 296 Q HA 0.225 4.565 4.340 -0.000 0.000 0.202 296 Q C 0.610 176.457 176.000 -0.255 0.000 0.883 296 Q CA 0.339 56.072 55.803 -0.116 0.000 0.952 296 Q CB -0.153 28.532 28.738 -0.087 0.000 1.078 296 Q HN 0.651 nan 8.270 nan 0.000 0.493 297 Y N -0.476 119.792 120.300 -0.054 0.000 2.550 297 Y HA 0.297 4.847 4.550 -0.001 0.000 0.275 297 Y C 0.301 176.186 175.900 -0.025 0.000 1.148 297 Y CA 0.371 58.463 58.100 -0.014 0.000 1.200 297 Y CB 2.145 40.625 38.460 0.033 0.000 1.299 297 Y HN 0.119 nan 8.280 nan 0.000 0.509 298 T N -1.084 113.514 114.554 0.073 0.000 2.977 298 T HA 0.317 4.667 4.350 -0.000 0.000 0.345 298 T C -0.122 174.556 174.700 -0.036 0.000 1.562 298 T CA 0.044 62.155 62.100 0.018 0.000 1.090 298 T CB 1.040 69.931 68.868 0.038 0.000 1.383 298 T HN 0.077 nan 8.240 nan 0.000 0.484 299 T N 0.092 114.621 114.554 -0.041 0.000 3.084 299 T HA 0.372 4.722 4.350 -0.000 0.000 0.270 299 T C 0.386 175.057 174.700 -0.049 0.000 1.008 299 T CA -0.339 61.728 62.100 -0.055 0.000 0.900 299 T CB 0.271 69.108 68.868 -0.052 0.000 1.084 299 T HN 0.510 nan 8.240 nan 0.000 0.538 300 E N 3.163 123.335 120.200 -0.046 0.000 2.398 300 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 300 E C -2.327 174.239 176.600 -0.056 0.000 1.046 300 E CA -1.486 54.884 56.400 -0.049 0.000 0.908 300 E CB 0.286 29.953 29.700 -0.054 0.000 0.963 300 E HN 0.210 nan 8.360 nan 0.000 0.431 301 P HA 0.334 nan 4.420 nan 0.000 0.274 301 P C -0.211 177.055 177.300 -0.057 0.000 1.256 301 P CA 0.210 63.286 63.100 -0.040 0.000 0.795 301 P CB 0.694 32.378 31.700 -0.026 0.000 1.038 302 G N -0.442 108.346 108.800 -0.020 0.000 2.642 302 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.231 302 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.231 302 G C -0.199 174.699 174.900 -0.003 0.000 1.338 302 G CA -0.107 44.989 45.100 -0.006 0.000 0.883 302 G HN 0.995 nan 8.290 nan 0.000 0.570 303 H N -0.787 118.262 119.070 -0.035 0.000 2.703 303 H HA 0.475 5.030 4.556 -0.001 0.000 0.377 303 H C 0.171 175.478 175.328 -0.036 0.000 1.392 303 H CA 0.757 56.766 56.048 -0.066 0.000 1.458 303 H CB -0.135 29.420 29.762 -0.344 0.000 1.529 303 H HN 0.513 nan 8.280 nan 0.000 0.619 304 T N 3.463 118.114 114.554 0.161 0.000 2.728 304 T HA 0.234 4.583 4.350 -0.000 0.000 0.296 304 T C -2.239 172.548 174.700 0.145 0.000 0.940 304 T CA -0.957 61.228 62.100 0.141 0.000 1.013 304 T CB 0.788 69.843 68.868 0.312 0.000 0.912 304 T HN 0.455 nan 8.240 nan 0.000 0.484 305 P HA 0.163 nan 4.420 nan 0.000 0.269 305 P C 0.227 177.596 177.300 0.116 0.000 1.215 305 P CA -0.296 62.844 63.100 0.066 0.000 0.780 305 P CB 0.558 32.250 31.700 -0.013 0.000 0.898 306 D N -0.207 120.272 120.400 0.132 0.000 2.228 306 D HA -0.154 4.485 4.640 -0.000 0.000 0.203 306 D C 1.560 177.905 176.300 0.076 0.000 0.988 306 D CA 1.514 55.578 54.000 0.107 0.000 0.864 306 D CB -0.179 40.684 40.800 0.105 0.000 0.928 306 D HN 0.262 nan 8.370 nan 0.000 0.469 307 S N -0.170 115.572 115.700 0.070 0.000 2.356 307 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 307 S C 2.178 176.819 174.600 0.068 0.000 1.032 307 S CA 0.906 59.143 58.200 0.062 0.000 1.005 307 S CB -0.467 62.766 63.200 0.054 0.000 0.867 307 S HN 0.289 nan 8.310 nan 0.000 0.449 308 V N 1.925 121.885 119.914 0.076 0.000 2.667 308 V HA 0.013 4.132 4.120 -0.000 0.000 0.252 308 V C 1.707 177.815 176.094 0.024 0.000 1.065 308 V CA 1.183 63.537 62.300 0.090 0.000 1.083 308 V CB -0.548 31.354 31.823 0.131 0.000 0.692 308 V HN 0.504 nan 8.190 nan 0.000 0.468 309 I N 0.130 120.718 120.570 0.031 0.000 2.315 309 I HA -0.185 3.984 4.170 -0.000 0.000 0.248 309 I C 2.595 178.703 176.117 -0.015 0.000 1.117 309 I CA 1.996 63.292 61.300 -0.007 0.000 1.404 309 I CB -0.419 37.595 38.000 0.023 0.000 1.071 309 I HN 0.309 nan 8.210 nan 0.000 0.419 310 K N 0.632 121.044 120.400 0.019 0.000 2.097 310 K HA -0.262 4.057 4.320 -0.000 0.000 0.205 310 K C 2.210 178.831 176.600 0.035 0.000 1.050 310 K CA 1.474 57.777 56.287 0.028 0.000 0.938 310 K CB 0.052 32.577 32.500 0.041 0.000 0.718 310 K HN 0.091 nan 8.250 nan 0.000 0.442 311 Q N 0.581 120.410 119.800 0.050 0.000 2.123 311 Q HA -0.014 4.326 4.340 -0.000 0.000 0.199 311 Q C 1.847 177.896 176.000 0.082 0.000 0.966 311 Q CA 1.532 57.391 55.803 0.093 0.000 0.845 311 Q CB -0.000 28.832 28.738 0.157 0.000 0.907 311 Q HN 0.329 nan 8.270 nan 0.000 0.439 312 M N -0.445 119.122 119.600 -0.056 0.000 2.159 312 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 312 M C 2.096 178.375 176.300 -0.035 0.000 1.063 312 M CA 1.595 56.785 55.300 -0.183 0.000 1.110 312 M CB -0.180 32.203 32.600 -0.362 0.000 1.374 312 M HN 0.265 nan 8.290 nan 0.000 0.411 313 Q N 0.001 119.792 119.800 -0.016 0.000 2.119 313 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 313 Q C 2.049 178.070 176.000 0.036 0.000 0.972 313 Q CA 1.300 57.109 55.803 0.011 0.000 0.847 313 Q CB -0.106 28.638 28.738 0.009 0.000 0.903 313 Q HN 0.265 nan 8.270 nan 0.000 0.433 314 K N 1.081 121.510 120.400 0.048 0.000 2.025 314 K HA -0.153 4.166 4.320 -0.000 0.000 0.207 314 K C 1.405 178.047 176.600 0.070 0.000 1.049 314 K CA 1.749 58.070 56.287 0.057 0.000 0.933 314 K CB -0.090 32.448 32.500 0.062 0.000 0.714 314 K HN 0.061 nan 8.250 nan 0.000 0.438 315 D N -0.534 119.926 120.400 0.101 0.000 2.117 315 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 315 D C 1.754 178.116 176.300 0.104 0.000 0.987 315 D CA 2.050 56.123 54.000 0.122 0.000 0.829 315 D CB -0.301 40.626 40.800 0.212 0.000 0.961 315 D HN 0.576 nan 8.370 nan 0.000 0.460 316 T N -4.054 110.557 114.554 0.096 0.000 3.039 316 T HA 0.348 4.697 4.350 -0.000 0.000 0.250 316 T C 1.742 176.480 174.700 0.063 0.000 1.052 316 T CA 0.822 62.973 62.100 0.085 0.000 1.125 316 T CB 0.713 69.635 68.868 0.090 0.000 0.908 316 T HN 0.216 nan 8.240 nan 0.000 0.473 317 G N 1.533 110.364 108.800 0.052 0.000 2.157 317 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 317 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 317 G C 0.015 174.937 174.900 0.038 0.000 0.982 317 G CA 0.033 45.156 45.100 0.038 0.000 0.650 317 G HN 0.549 nan 8.290 nan 0.000 0.527 318 M N 0.958 120.586 119.600 0.048 0.000 2.242 318 M HA 0.504 4.984 4.480 -0.000 0.000 0.344 318 M C 1.335 177.660 176.300 0.042 0.000 1.140 318 M CA 0.629 55.962 55.300 0.055 0.000 1.160 318 M CB 0.899 33.536 32.600 0.062 0.000 1.491 318 M HN 0.241 nan 8.290 nan 0.000 0.459 319 G N 0.319 109.153 108.800 0.056 0.000 2.568 319 G HA2 0.551 4.510 3.960 -0.000 0.000 0.293 319 G HA3 0.551 4.510 3.960 -0.000 0.000 0.293 319 G C 0.584 175.500 174.900 0.027 0.000 1.347 319 G CA -0.125 45.014 45.100 0.065 0.000 1.039 319 G HN 0.830 nan 8.290 nan 0.000 0.523 320 A N -1.467 121.363 122.820 0.018 0.000 1.929 320 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 320 A C 0.316 177.636 177.584 -0.441 0.000 1.176 320 A CA 0.527 52.446 52.037 -0.197 0.000 0.628 320 A CB -0.197 18.716 19.000 -0.145 0.000 0.816 320 A HN 0.510 nan 8.150 nan 0.000 0.444 321 W N -0.275 121.133 121.300 0.180 0.000 2.900 321 W HA 0.461 5.121 4.660 -0.000 0.000 0.336 321 W C -1.108 175.549 176.519 0.230 0.000 1.064 321 W CA -0.722 56.731 57.345 0.179 0.000 1.237 321 W CB 1.252 30.771 29.460 0.098 0.000 1.391 321 W HN 0.042 nan 8.180 nan 0.000 0.468 322 N N 4.283 123.233 118.700 0.417 0.000 2.524 322 N HA 0.326 5.065 4.740 -0.000 0.000 0.261 322 N C -1.454 174.161 175.510 0.176 0.000 0.998 322 N CA -0.685 52.508 53.050 0.238 0.000 0.915 322 N CB 2.034 40.648 38.487 0.210 0.000 1.187 322 N HN 0.371 nan 8.380 nan 0.000 0.507 323 L N 1.503 122.772 121.223 0.076 0.000 2.307 323 L HA 0.577 4.917 4.340 -0.000 0.000 0.282 323 L C -1.473 175.217 176.870 -0.299 0.000 1.051 323 L CA -0.472 54.380 54.840 0.019 0.000 0.804 323 L CB 0.142 42.286 42.059 0.141 0.000 1.197 323 L HN 0.317 nan 8.230 nan 0.000 0.431 324 Y N 3.581 123.781 120.300 -0.167 0.000 2.391 324 Y HA 0.871 5.421 4.550 -0.000 0.000 0.341 324 Y C 0.268 175.941 175.900 -0.379 0.000 0.965 324 Y CA -0.124 57.773 58.100 -0.338 0.000 1.067 324 Y CB 2.149 40.399 38.460 -0.350 0.000 1.199 324 Y HN 1.080 nan 8.280 nan 0.000 0.450 325 A N 1.510 124.027 122.820 -0.505 0.000 2.568 325 A HA 0.994 5.314 4.320 -0.000 0.000 0.291 325 A C -1.708 175.649 177.584 -0.378 0.000 1.159 325 A CA -0.338 51.459 52.037 -0.399 0.000 0.679 325 A CB 1.257 20.018 19.000 -0.397 0.000 1.285 325 A HN 1.029 nan 8.150 nan 0.000 0.428 326 A N -0.843 121.997 122.820 0.033 0.000 2.594 326 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 326 A C -2.130 175.584 177.584 0.217 0.000 1.105 326 A CA -0.382 51.701 52.037 0.077 0.000 0.694 326 A CB 1.241 20.263 19.000 0.038 0.000 1.291 326 A HN 1.204 nan 8.150 nan 0.000 0.410 327 L N 0.851 122.057 121.223 -0.028 0.000 2.362 327 L HA 0.712 5.052 4.340 -0.000 0.000 0.275 327 L C -1.293 175.508 176.870 -0.115 0.000 0.998 327 L CA -0.189 54.710 54.840 0.099 0.000 0.820 327 L CB 1.321 43.478 42.059 0.164 0.000 1.270 327 L HN 0.695 nan 8.230 nan 0.000 0.415 328 Y N 1.524 121.947 120.300 0.206 0.000 2.545 328 Y HA 0.871 5.421 4.550 -0.001 0.000 0.348 328 Y C 0.746 176.727 175.900 0.135 0.000 1.002 328 Y CA -0.477 57.739 58.100 0.195 0.000 1.039 328 Y CB 2.452 41.027 38.460 0.192 0.000 1.271 328 Y HN 0.737 nan 8.280 nan 0.000 0.467 329 G N 0.225 109.185 108.800 0.267 0.000 2.278 329 G HA2 0.196 4.156 3.960 -0.000 0.000 0.265 329 G HA3 0.196 4.156 3.960 -0.000 0.000 0.265 329 G C -0.802 174.170 174.900 0.120 0.000 1.329 329 G CA -0.582 44.620 45.100 0.170 0.000 1.017 329 G HN 0.858 nan 8.290 nan 0.000 0.472 330 T N -1.811 112.796 114.554 0.089 0.000 2.899 330 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 330 T C 1.286 176.021 174.700 0.058 0.000 1.004 330 T CA 0.840 62.979 62.100 0.065 0.000 1.043 330 T CB 1.755 70.654 68.868 0.051 0.000 1.013 330 T HN 0.793 nan 8.240 nan 0.000 0.518 331 Q N 0.591 120.415 119.800 0.041 0.000 2.112 331 Q HA -0.175 4.164 4.340 -0.000 0.000 0.206 331 Q C 1.940 177.961 176.000 0.035 0.000 0.987 331 Q CA 2.149 57.969 55.803 0.028 0.000 0.858 331 Q CB -0.537 28.211 28.738 0.017 0.000 0.905 331 Q HN 0.887 nan 8.270 nan 0.000 0.420 332 E N -0.077 120.146 120.200 0.038 0.000 2.072 332 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 332 E C 1.881 178.512 176.600 0.052 0.000 0.985 332 E CA 1.541 57.965 56.400 0.040 0.000 0.801 332 E CB -0.194 29.527 29.700 0.034 0.000 0.750 332 E HN 0.690 nan 8.360 nan 0.000 0.452 333 Q N 0.210 120.046 119.800 0.060 0.000 2.311 333 Q HA -0.011 4.328 4.340 -0.000 0.000 0.203 333 Q C 1.981 178.036 176.000 0.091 0.000 0.954 333 Q CA 1.038 56.884 55.803 0.072 0.000 0.885 333 Q CB -0.007 28.776 28.738 0.075 0.000 0.963 333 Q HN 0.154 nan 8.270 nan 0.000 0.471 334 V N 2.416 122.383 119.914 0.089 0.000 2.323 334 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 334 V C 1.700 177.869 176.094 0.125 0.000 1.041 334 V CA 2.044 64.403 62.300 0.098 0.000 1.025 334 V CB -0.467 31.385 31.823 0.049 0.000 0.656 334 V HN 0.330 nan 8.190 nan 0.000 0.451 335 D N 0.089 120.548 120.400 0.097 0.000 2.144 335 D HA -0.125 4.514 4.640 -0.000 0.000 0.199 335 D C 2.135 178.520 176.300 0.142 0.000 0.984 335 D CA 1.197 55.274 54.000 0.127 0.000 0.834 335 D CB -0.131 40.715 40.800 0.077 0.000 0.955 335 D HN 0.333 nan 8.370 nan 0.000 0.465 336 V N 1.551 121.524 119.914 0.098 0.000 2.323 336 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 336 V C 2.024 178.156 176.094 0.064 0.000 1.041 336 V CA 1.238 63.579 62.300 0.067 0.000 1.025 336 V CB -0.369 31.484 31.823 0.050 0.000 0.656 336 V HN 0.132 nan 8.190 nan 0.000 0.451 337 N N -0.828 117.929 118.700 0.095 0.000 2.309 337 N HA -0.178 4.561 4.740 -0.000 0.000 0.182 337 N C 1.561 177.125 175.510 0.089 0.000 1.018 337 N CA 1.211 54.315 53.050 0.090 0.000 0.876 337 N CB -0.278 38.287 38.487 0.130 0.000 0.972 337 N HN 0.695 nan 8.380 nan 0.000 0.434 338 W N 2.070 123.336 121.300 -0.057 0.000 2.381 338 W HA -0.168 4.492 4.660 -0.001 0.000 0.301 338 W C 1.925 178.387 176.519 -0.096 0.000 1.205 338 W CA 1.002 58.281 57.345 -0.110 0.000 1.285 338 W CB 0.019 29.416 29.460 -0.106 0.000 1.133 338 W HN 0.003 nan 8.180 nan 0.000 0.521 339 K N 0.617 120.941 120.400 -0.127 0.000 2.057 339 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 339 K C 1.895 178.358 176.600 -0.227 0.000 1.049 339 K CA 1.952 58.123 56.287 -0.192 0.000 0.931 339 K CB -0.690 31.774 32.500 -0.060 0.000 0.714 339 K HN 0.186 nan 8.250 nan 0.000 0.440 340 I N -0.348 120.124 120.570 -0.164 0.000 2.252 340 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 340 I C 1.951 177.925 176.117 -0.237 0.000 1.102 340 I CA 0.828 62.035 61.300 -0.155 0.000 1.385 340 I CB -0.223 37.725 38.000 -0.086 0.000 1.064 340 I HN -0.054 nan 8.210 nan 0.000 0.414 341 V N 0.433 120.166 119.914 -0.301 0.000 2.358 341 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 341 V C 2.523 178.334 176.094 -0.472 0.000 1.047 341 V CA 2.304 64.375 62.300 -0.380 0.000 1.035 341 V CB -0.825 30.787 31.823 -0.352 0.000 0.658 341 V HN 0.442 nan 8.190 nan 0.000 0.452 342 T N -0.179 113.991 114.554 -0.641 0.000 2.708 342 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 342 T C 1.630 176.170 174.700 -0.266 0.000 1.037 342 T CA 1.793 63.571 62.100 -0.536 0.000 1.146 342 T CB -0.389 68.044 68.868 -0.724 0.000 0.865 342 T HN 0.466 nan 8.240 nan 0.000 0.435 343 D N 0.620 120.869 120.400 -0.253 0.000 2.218 343 D HA -0.032 4.607 4.640 -0.000 0.000 0.204 343 D C 2.102 178.305 176.300 -0.162 0.000 0.976 343 D CA 0.433 54.333 54.000 -0.166 0.000 0.853 343 D CB -0.337 40.378 40.800 -0.140 0.000 0.939 343 D HN 0.233 nan 8.370 nan 0.000 0.481 344 V N 0.293 120.055 119.914 -0.254 0.000 2.453 344 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 344 V C 1.926 177.850 176.094 -0.284 0.000 1.048 344 V CA 1.060 63.173 62.300 -0.311 0.000 1.049 344 V CB -0.448 31.104 31.823 -0.450 0.000 0.672 344 V HN 0.057 nan 8.190 nan 0.000 0.457 345 F N 0.512 120.419 119.950 -0.072 0.000 2.325 345 F HA 0.007 4.533 4.527 -0.000 0.000 0.299 345 F C 2.290 178.068 175.800 -0.036 0.000 1.090 345 F CA 1.231 59.214 58.000 -0.028 0.000 1.392 345 F CB -0.417 38.553 39.000 -0.050 0.000 1.053 345 F HN 0.057 nan 8.300 nan 0.000 0.521 346 K N 0.247 120.696 120.400 0.082 0.000 2.062 346 K HA -0.111 4.208 4.320 -0.000 0.000 0.205 346 K C 2.122 178.735 176.600 0.022 0.000 1.051 346 K CA 0.833 57.139 56.287 0.032 0.000 0.941 346 K CB 0.069 32.559 32.500 -0.017 0.000 0.719 346 K HN -0.117 nan 8.250 nan 0.000 0.440 347 K N 0.804 121.201 120.400 -0.006 0.000 2.280 347 K HA -0.112 4.207 4.320 -0.000 0.000 0.202 347 K C 1.877 178.484 176.600 0.012 0.000 1.047 347 K CA 0.625 56.905 56.287 -0.011 0.000 0.942 347 K CB -0.057 32.419 32.500 -0.041 0.000 0.739 347 K HN 0.147 nan 8.250 nan 0.000 0.457 348 L N -0.041 121.209 121.223 0.046 0.000 2.270 348 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 348 L C 1.064 177.994 176.870 0.100 0.000 1.104 348 L CA 1.472 56.362 54.840 0.083 0.000 0.804 348 L CB -0.285 41.867 42.059 0.156 0.000 0.937 348 L HN 0.419 nan 8.230 nan 0.000 0.450 349 G N 0.017 108.873 108.800 0.094 0.000 2.168 349 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 349 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 349 G C 0.474 175.430 174.900 0.093 0.000 0.997 349 G CA 0.785 45.930 45.100 0.075 0.000 0.708 349 G HN 0.415 nan 8.290 nan 0.000 0.520 350 K N -0.562 119.929 120.400 0.152 0.000 2.385 350 K HA 0.645 4.965 4.320 -0.000 0.000 0.248 350 K C 0.479 177.106 176.600 0.044 0.000 0.955 350 K CA -0.250 56.144 56.287 0.178 0.000 0.816 350 K CB 2.071 34.785 32.500 0.357 0.000 1.250 350 K HN 1.476 nan 8.250 nan 0.000 0.434 351 G N 1.787 110.448 108.800 -0.232 0.000 2.778 351 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.686 351 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.686 351 G C -0.902 173.712 174.900 -0.477 0.000 1.309 351 G CA -0.629 44.002 45.100 -0.781 0.000 0.904 351 G HN 0.708 nan 8.290 nan 0.000 0.593 352 R N 0.893 121.128 120.500 -0.440 0.000 2.460 352 R HA 0.747 5.087 4.340 -0.000 0.000 0.303 352 R C -0.260 175.888 176.300 -0.253 0.000 0.968 352 R CA -1.145 54.799 56.100 -0.259 0.000 0.889 352 R CB 1.377 31.582 30.300 -0.159 0.000 1.123 352 R HN 0.328 nan 8.270 nan 0.000 0.455 353 I N 2.892 123.370 120.570 -0.152 0.000 2.441 353 I HA 0.106 4.275 4.170 -0.000 0.000 0.287 353 I C -0.374 175.751 176.117 0.013 0.000 1.049 353 I CA -0.203 61.073 61.300 -0.040 0.000 1.381 353 I CB 1.686 39.724 38.000 0.064 0.000 1.409 353 I HN 0.399 nan 8.210 nan 0.000 0.523 354 V N 5.702 125.650 119.914 0.056 0.000 2.407 354 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 354 V C 0.269 176.403 176.094 0.066 0.000 1.018 354 V CA -0.672 61.634 62.300 0.010 0.000 0.842 354 V CB 1.441 33.258 31.823 -0.010 0.000 0.996 354 V HN 0.891 nan 8.190 nan 0.000 0.426 355 T N 1.023 115.533 114.554 -0.072 0.000 2.884 355 T HA 0.286 4.636 4.350 -0.000 0.000 0.277 355 T C 0.838 175.301 174.700 -0.394 0.000 0.976 355 T CA -0.436 61.594 62.100 -0.117 0.000 0.956 355 T CB 1.488 70.266 68.868 -0.149 0.000 1.113 355 T HN 0.521 nan 8.240 nan 0.000 0.554 356 Q N -0.559 119.084 119.800 -0.262 0.000 2.364 356 Q HA -0.105 4.235 4.340 -0.000 0.000 0.207 356 Q C 2.005 177.848 176.000 -0.262 0.000 0.970 356 Q CA 0.957 56.589 55.803 -0.286 0.000 0.888 356 Q CB 0.047 28.763 28.738 -0.036 0.000 0.951 356 Q HN 0.683 nan 8.270 nan 0.000 0.469 357 E N 0.372 120.441 120.200 -0.217 0.000 2.046 357 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 357 E C 1.584 178.084 176.600 -0.168 0.000 0.982 357 E CA 1.040 57.346 56.400 -0.157 0.000 0.800 357 E CB 0.207 29.831 29.700 -0.127 0.000 0.756 357 E HN 0.468 nan 8.360 nan 0.000 0.449 358 E N 0.182 120.258 120.200 -0.206 0.000 2.028 358 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 358 E C 1.047 177.515 176.600 -0.220 0.000 0.984 358 E CA 0.825 57.115 56.400 -0.183 0.000 0.800 358 E CB 0.034 29.639 29.700 -0.159 0.000 0.758 358 E HN 0.043 nan 8.360 nan 0.000 0.448 359 A N 1.362 123.950 122.820 -0.386 0.000 3.163 359 A HA 0.378 4.697 4.320 -0.000 0.000 0.283 359 A C 1.311 178.688 177.584 -0.346 0.000 1.412 359 A CA 0.333 52.146 52.037 -0.373 0.000 1.053 359 A CB -0.670 18.042 19.000 -0.481 0.000 1.082 359 A HN 0.266 nan 8.150 nan 0.000 0.639 360 G N 0.840 109.510 108.800 -0.217 0.000 2.935 360 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.222 360 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.222 360 G C 0.647 175.539 174.900 -0.013 0.000 1.258 360 G CA 1.624 46.659 45.100 -0.109 0.000 0.772 360 G HN 0.507 nan 8.290 nan 0.000 0.765 361 D N 0.087 120.496 120.400 0.015 0.000 2.427 361 D HA 0.298 4.937 4.640 -0.000 0.000 0.224 361 D C 0.280 176.622 176.300 0.070 0.000 1.157 361 D CA -0.031 54.004 54.000 0.058 0.000 0.828 361 D CB 0.251 41.079 40.800 0.046 0.000 0.974 361 D HN 0.217 nan 8.370 nan 0.000 0.498 362 T N 0.407 115.002 114.554 0.068 0.000 2.889 362 T HA 0.282 4.632 4.350 -0.000 0.000 0.291 362 T C 0.228 175.020 174.700 0.154 0.000 0.995 362 T CA -0.763 61.387 62.100 0.084 0.000 1.092 362 T CB 1.645 70.547 68.868 0.057 0.000 0.954 362 T HN -0.109 nan 8.240 nan 0.000 0.506 363 Q N 2.283 122.158 119.800 0.126 0.000 2.235 363 Q HA 0.288 4.627 4.340 -0.000 0.000 0.256 363 Q C -1.550 174.554 176.000 0.173 0.000 0.951 363 Q CA -2.319 53.574 55.803 0.150 0.000 0.890 363 Q CB 1.539 30.299 28.738 0.037 0.000 1.279 363 Q HN 0.444 nan 8.270 nan 0.000 0.444 364 P HA -0.021 nan 4.420 nan 0.000 0.245 364 P C 1.037 178.458 177.300 0.203 0.000 1.212 364 P CA 0.339 63.627 63.100 0.314 0.000 0.774 364 P CB 0.073 31.981 31.700 0.347 0.000 0.999 365 F N 2.477 122.529 119.950 0.170 0.000 2.095 365 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 365 F C 2.457 178.288 175.800 0.051 0.000 1.104 365 F CA 1.872 59.981 58.000 0.182 0.000 1.232 365 F CB -0.146 38.957 39.000 0.171 0.000 0.987 365 F HN -0.210 nan 8.300 nan 0.000 0.475 366 K N -0.441 120.173 120.400 0.356 0.000 2.063 366 K HA -0.294 4.026 4.320 -0.000 0.000 0.208 366 K C 2.242 178.924 176.600 0.137 0.000 1.048 366 K CA 2.132 58.574 56.287 0.258 0.000 0.928 366 K CB -0.715 31.918 32.500 0.221 0.000 0.713 366 K HN 0.591 nan 8.250 nan 0.000 0.442 367 Y N 0.062 120.366 120.300 0.007 0.000 2.263 367 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 367 Y C 1.761 177.603 175.900 -0.096 0.000 1.130 367 Y CA 0.745 58.826 58.100 -0.031 0.000 1.179 367 Y CB -0.247 38.194 38.460 -0.031 0.000 0.998 367 Y HN -0.072 nan 8.280 nan 0.000 0.532 368 R N 0.963 120.911 120.500 -0.919 0.000 2.092 368 R HA -0.024 4.315 4.340 -0.000 0.000 0.231 368 R C 2.544 178.581 176.300 -0.438 0.000 1.119 368 R CA 1.137 56.664 56.100 -0.956 0.000 0.970 368 R CB -0.754 28.721 30.300 -1.376 0.000 0.864 368 R HN 0.535 nan 8.270 nan 0.000 0.440 369 A N 1.357 123.987 122.820 -0.318 0.000 1.969 369 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 369 A C 2.071 179.735 177.584 0.134 0.000 1.169 369 A CA 1.084 53.104 52.037 -0.029 0.000 0.635 369 A CB -0.252 18.760 19.000 0.020 0.000 0.810 369 A HN 0.324 nan 8.150 nan 0.000 0.445 370 Q N -1.208 118.624 119.800 0.054 0.000 2.123 370 Q HA -0.046 4.294 4.340 -0.000 0.000 0.199 370 Q C 1.861 177.902 176.000 0.068 0.000 0.966 370 Q CA 0.963 56.809 55.803 0.072 0.000 0.845 370 Q CB -0.192 28.607 28.738 0.100 0.000 0.907 370 Q HN 0.494 nan 8.270 nan 0.000 0.439 371 L N 0.077 121.343 121.223 0.072 0.000 2.093 371 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 371 L C 2.015 178.940 176.870 0.092 0.000 1.085 371 L CA 1.650 56.587 54.840 0.163 0.000 0.755 371 L CB -0.258 41.866 42.059 0.109 0.000 0.904 371 L HN 0.281 nan 8.230 nan 0.000 0.435 372 M N -1.736 117.902 119.600 0.064 0.000 2.562 372 M HA -0.031 4.448 4.480 -0.000 0.000 0.257 372 M C 1.233 177.529 176.300 -0.008 0.000 1.099 372 M CA 0.961 56.353 55.300 0.153 0.000 1.099 372 M CB -0.173 32.599 32.600 0.287 0.000 1.427 372 M HN 0.372 nan 8.290 nan 0.000 0.489 373 S N -1.737 113.798 115.700 -0.276 0.000 2.749 373 S HA 0.411 4.881 4.470 -0.000 0.000 0.246 373 S C 1.122 175.554 174.600 -0.279 0.000 1.023 373 S CA 0.063 57.940 58.200 -0.538 0.000 1.012 373 S CB 0.350 62.879 63.200 -1.118 0.000 0.942 373 S HN 0.587 nan 8.310 nan 0.000 0.531 374 G N 1.099 109.730 108.800 -0.281 0.000 2.179 374 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 374 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 374 G C 0.099 174.966 174.900 -0.055 0.000 1.010 374 G CA 0.296 45.144 45.100 -0.419 0.000 0.736 374 G HN 1.576 nan 8.290 nan 0.000 0.513 375 V N 0.460 120.392 119.914 0.031 0.000 2.370 375 V HA 0.770 4.890 4.120 -0.000 0.000 0.279 375 V C -1.835 174.257 176.094 -0.004 0.000 1.029 375 V CA -2.115 60.096 62.300 -0.148 0.000 0.870 375 V CB 1.713 33.507 31.823 -0.048 0.000 0.984 375 V HN 0.143 nan 8.190 nan 0.000 0.451 376 P HA 0.304 nan 4.420 nan 0.000 0.271 376 P C -1.298 175.908 177.300 -0.156 0.000 1.216 376 P CA 0.074 62.979 63.100 -0.325 0.000 0.776 376 P CB 0.672 32.079 31.700 -0.488 0.000 0.881 377 N N 0.746 119.383 118.700 -0.105 0.000 2.815 377 N HA 0.198 4.938 4.740 -0.000 0.000 0.253 377 N C -0.651 174.852 175.510 -0.011 0.000 1.202 377 N CA -0.847 52.188 53.050 -0.024 0.000 0.925 377 N CB 0.491 39.013 38.487 0.059 0.000 1.622 377 N HN 0.090 nan 8.380 nan 0.000 0.497 378 L N 0.864 122.065 121.223 -0.037 0.000 2.928 378 L HA 0.251 4.590 4.340 -0.000 0.000 0.246 378 L C 1.659 178.552 176.870 0.038 0.000 1.239 378 L CA -0.031 54.796 54.840 -0.022 0.000 1.035 378 L CB -0.016 41.864 42.059 -0.299 0.000 1.360 378 L HN 0.787 nan 8.230 nan 0.000 0.529 379 Q N 1.533 121.309 119.800 -0.039 0.000 2.112 379 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 379 Q C 1.819 177.697 176.000 -0.203 0.000 0.987 379 Q CA 1.994 57.727 55.803 -0.116 0.000 0.858 379 Q CB 0.015 28.546 28.738 -0.347 0.000 0.905 379 Q HN 0.452 nan 8.270 nan 0.000 0.420 380 E N -1.204 118.737 120.200 -0.432 0.000 2.510 380 E HA -0.152 4.198 4.350 -0.000 0.000 0.202 380 E C 0.711 177.104 176.600 -0.344 0.000 1.072 380 E CA 0.200 56.371 56.400 -0.381 0.000 0.883 380 E CB -0.164 29.442 29.700 -0.156 0.000 0.818 380 E HN 0.469 nan 8.360 nan 0.000 0.548 381 F N -0.748 118.963 119.950 -0.398 0.000 2.699 381 F HA 0.050 4.576 4.527 -0.001 0.000 0.298 381 F C 2.164 177.617 175.800 -0.578 0.000 1.154 381 F CA 0.524 58.164 58.000 -0.600 0.000 1.457 381 F CB 0.173 38.926 39.000 -0.413 0.000 1.106 381 F HN 0.107 nan 8.300 nan 0.000 0.585 382 G N -0.278 108.351 108.800 -0.285 0.000 2.471 382 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 382 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 382 G C 1.575 176.357 174.900 -0.197 0.000 1.125 382 G CA 0.330 45.261 45.100 -0.282 0.000 0.775 382 G HN 0.217 nan 8.290 nan 0.000 0.548 383 L N -0.040 120.975 121.223 -0.346 0.000 2.261 383 L HA -0.026 4.314 4.340 -0.000 0.000 0.216 383 L C 1.995 178.833 176.870 -0.054 0.000 1.114 383 L CA 0.978 55.629 54.840 -0.315 0.000 0.777 383 L CB -0.495 41.214 42.059 -0.583 0.000 0.910 383 L HN 0.304 nan 8.230 nan 0.000 0.440 384 Y N -1.993 118.193 120.300 -0.191 0.000 2.490 384 Y HA 0.112 4.661 4.550 -0.000 0.000 0.281 384 Y C 1.933 177.759 175.900 -0.123 0.000 1.174 384 Y CA -0.229 57.762 58.100 -0.181 0.000 1.295 384 Y CB -0.789 37.550 38.460 -0.202 0.000 1.062 384 Y HN 0.268 nan 8.280 nan 0.000 0.522 385 N N -1.217 117.507 118.700 0.041 0.000 2.254 385 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 385 N C 1.709 177.238 175.510 0.031 0.000 1.107 385 N CA 0.027 53.075 53.050 -0.003 0.000 0.869 385 N CB -0.344 38.105 38.487 -0.063 0.000 0.983 385 N HN 0.470 nan 8.380 nan 0.000 0.487 386 W N 1.964 123.220 121.300 -0.074 0.000 2.338 386 W HA -0.117 4.543 4.660 -0.000 0.000 0.304 386 W C 0.944 177.441 176.519 -0.037 0.000 1.212 386 W CA 1.219 58.532 57.345 -0.054 0.000 1.264 386 W CB 0.202 29.616 29.460 -0.076 0.000 1.142 386 W HN 0.051 nan 8.180 nan 0.000 0.512 387 R N -1.053 119.355 120.500 -0.152 0.000 2.453 387 R HA 0.204 4.544 4.340 -0.000 0.000 0.233 387 R C 0.909 177.121 176.300 -0.146 0.000 0.895 387 R CA 0.540 56.507 56.100 -0.221 0.000 1.028 387 R CB 0.712 30.946 30.300 -0.111 0.000 1.255 387 R HN 0.168 nan 8.270 nan 0.000 0.571 388 G N -0.158 108.579 108.800 -0.105 0.000 2.750 388 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.228 388 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.228 388 G C 0.621 175.427 174.900 -0.156 0.000 1.367 388 G CA -0.089 44.945 45.100 -0.109 0.000 0.871 388 G HN 0.575 nan 8.290 nan 0.000 0.560 389 G N -2.052 106.658 108.800 -0.150 0.000 2.225 389 G HA2 0.375 4.335 3.960 -0.000 0.000 0.254 389 G HA3 0.375 4.335 3.960 -0.000 0.000 0.254 389 G C 1.915 176.669 174.900 -0.243 0.000 0.988 389 G CA 1.014 46.007 45.100 -0.179 0.000 0.625 389 G HN 3.154 nan 8.290 nan 0.000 0.527 390 G N -0.720 107.910 108.800 -0.283 0.000 2.198 390 G HA2 0.319 4.278 3.960 -0.000 0.000 0.257 390 G HA3 0.319 4.278 3.960 -0.000 0.000 0.257 390 G C 0.859 175.456 174.900 -0.505 0.000 1.042 390 G CA 0.961 45.851 45.100 -0.350 0.000 0.791 390 G HN 2.143 nan 8.290 nan 0.000 0.502 391 G N -1.022 107.343 108.800 -0.724 0.000 2.487 391 G HA2 0.756 4.716 3.960 -0.000 0.000 0.314 391 G HA3 0.756 4.716 3.960 -0.000 0.000 0.314 391 G C -0.488 173.888 174.900 -0.873 0.000 1.267 391 G CA 0.461 44.833 45.100 -1.212 0.000 0.937 391 G HN 1.349 nan 8.290 nan 0.000 0.481 392 S N 1.847 117.212 115.700 -0.559 0.000 2.563 392 S HA 0.679 5.149 4.470 -0.000 0.000 0.279 392 S C -0.868 173.451 174.600 -0.468 0.000 1.155 392 S CA -0.658 57.228 58.200 -0.523 0.000 0.928 392 S CB 0.993 63.674 63.200 -0.865 0.000 1.107 392 S HN 0.551 nan 8.310 nan 0.000 0.462 393 M N 3.460 122.771 119.600 -0.482 0.000 2.386 393 M HA 0.455 4.934 4.480 -0.000 0.000 0.293 393 M C -1.831 174.183 176.300 -0.476 0.000 1.120 393 M CA -0.276 54.722 55.300 -0.502 0.000 0.909 393 M CB 2.171 34.443 32.600 -0.546 0.000 1.661 393 M HN 0.672 nan 8.290 nan 0.000 0.452 394 W N 2.660 123.840 121.300 -0.200 0.000 2.338 394 W HA 0.465 5.125 4.660 -0.000 0.000 0.307 394 W C -0.787 175.876 176.519 0.241 0.000 1.167 394 W CA -0.262 57.048 57.345 -0.058 0.000 1.208 394 W CB 0.726 29.976 29.460 -0.350 0.000 1.228 394 W HN 0.371 nan 8.180 nan 0.000 0.499 395 F N 3.966 124.114 119.950 0.331 0.000 2.403 395 F HA 0.696 5.222 4.527 -0.000 0.000 0.355 395 F C -0.442 175.380 175.800 0.037 0.000 1.119 395 F CA -1.280 56.780 58.000 0.100 0.000 1.007 395 F CB 0.725 39.605 39.000 -0.200 0.000 1.194 395 F HN 0.341 nan 8.300 nan 0.000 0.443 396 A N 8.818 131.348 122.820 -0.483 0.000 2.702 396 A HA 0.579 4.899 4.320 -0.000 0.000 0.305 396 A C -3.032 174.361 177.584 -0.317 0.000 1.213 396 A CA -1.392 50.464 52.037 -0.302 0.000 0.745 396 A CB 0.456 19.560 19.000 0.173 0.000 1.161 396 A HN 0.439 nan 8.150 nan 0.000 0.445 397 P HA 0.412 nan 4.420 nan 0.000 0.278 397 P C -0.379 176.910 177.300 -0.019 0.000 1.266 397 P CA -0.315 62.633 63.100 -0.252 0.000 0.807 397 P CB 1.867 33.374 31.700 -0.323 0.000 1.094 398 V N 0.301 120.257 119.914 0.070 0.000 2.680 398 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 398 V C -0.304 175.892 176.094 0.171 0.000 1.052 398 V CA -0.228 62.101 62.300 0.049 0.000 0.908 398 V CB 1.725 33.508 31.823 -0.066 0.000 1.001 398 V HN 0.970 nan 8.190 nan 0.000 0.431 399 S N 4.066 119.850 115.700 0.141 0.000 2.720 399 S HA 0.630 5.100 4.470 -0.000 0.000 0.287 399 S C -0.696 173.961 174.600 0.094 0.000 1.168 399 S CA -0.967 57.349 58.200 0.194 0.000 0.832 399 S CB 1.659 65.005 63.200 0.243 0.000 1.166 399 S HN 0.767 nan 8.310 nan 0.000 0.493 400 E N 0.430 120.679 120.200 0.082 0.000 2.404 400 E HA 0.386 4.736 4.350 -0.000 0.000 0.261 400 E C -0.016 176.586 176.600 0.003 0.000 1.074 400 E CA -0.081 56.336 56.400 0.029 0.000 0.917 400 E CB 0.549 30.260 29.700 0.019 0.000 0.965 400 E HN 0.758 nan 8.360 nan 0.000 0.433 401 A N 3.601 126.410 122.820 -0.019 0.000 3.077 401 A HA 0.089 4.409 4.320 -0.000 0.000 0.255 401 A C 0.290 177.828 177.584 -0.077 0.000 1.728 401 A CA 0.097 52.104 52.037 -0.050 0.000 1.383 401 A CB -0.529 18.449 19.000 -0.037 0.000 1.097 401 A HN 0.390 nan 8.150 nan 0.000 0.634 402 R N 0.044 120.492 120.500 -0.087 0.000 2.494 402 R HA 0.515 4.855 4.340 -0.000 0.000 0.305 402 R C 1.344 177.550 176.300 -0.156 0.000 0.959 402 R CA 0.307 56.349 56.100 -0.096 0.000 0.864 402 R CB 1.048 31.316 30.300 -0.054 0.000 1.159 402 R HN 0.289 nan 8.270 nan 0.000 0.446 403 G N 0.944 109.638 108.800 -0.178 0.000 2.462 403 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.220 403 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.220 403 G C 1.088 175.865 174.900 -0.205 0.000 1.121 403 G CA 1.034 45.990 45.100 -0.239 0.000 0.758 403 G HN 0.710 nan 8.290 nan 0.000 0.559 404 S N 0.263 115.886 115.700 -0.128 0.000 2.447 404 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 404 S C 1.841 176.400 174.600 -0.068 0.000 1.006 404 S CA 1.177 59.325 58.200 -0.086 0.000 0.957 404 S CB -0.049 63.120 63.200 -0.051 0.000 0.773 404 S HN 0.368 nan 8.310 nan 0.000 0.507 405 E N 0.621 120.775 120.200 -0.077 0.000 2.216 405 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 405 E C 2.086 178.641 176.600 -0.076 0.000 0.988 405 E CA 0.609 56.996 56.400 -0.022 0.000 0.834 405 E CB -0.453 29.260 29.700 0.022 0.000 0.772 405 E HN 0.600 nan 8.360 nan 0.000 0.479 406 C N 1.113 120.256 119.300 -0.262 0.000 2.462 406 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 406 C C 2.747 177.670 174.990 -0.112 0.000 1.253 406 C CA 0.845 59.601 59.018 -0.436 0.000 1.713 406 C CB -0.595 26.617 27.740 -0.880 0.000 2.049 406 C HN 0.438 nan 8.230 nan 0.000 0.477 407 K N 1.307 121.642 120.400 -0.109 0.000 2.057 407 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 407 K C 2.141 178.748 176.600 0.013 0.000 1.049 407 K CA 1.629 57.904 56.287 -0.021 0.000 0.931 407 K CB -0.244 32.233 32.500 -0.039 0.000 0.714 407 K HN 0.449 nan 8.250 nan 0.000 0.440 408 K N 0.517 120.922 120.400 0.008 0.000 1.984 408 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 408 K C 2.220 178.828 176.600 0.014 0.000 1.046 408 K CA 1.768 58.064 56.287 0.015 0.000 0.934 408 K CB -0.015 32.512 32.500 0.045 0.000 0.717 408 K HN 0.246 nan 8.250 nan 0.000 0.438 409 Q N -0.278 119.566 119.800 0.072 0.000 2.119 409 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 409 Q C 2.104 178.331 176.000 0.379 0.000 0.972 409 Q CA 1.255 57.177 55.803 0.198 0.000 0.847 409 Q CB -0.089 28.887 28.738 0.398 0.000 0.903 409 Q HN 0.419 nan 8.270 nan 0.000 0.433 410 A N 1.277 124.292 122.820 0.324 0.000 1.877 410 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 410 A C 2.316 179.833 177.584 -0.112 0.000 1.186 410 A CA 1.718 53.846 52.037 0.151 0.000 0.620 410 A CB -0.856 18.268 19.000 0.207 0.000 0.822 410 A HN 0.402 nan 8.150 nan 0.000 0.443 411 A N -0.768 122.022 122.820 -0.051 0.000 1.933 411 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 411 A C 2.259 179.788 177.584 -0.092 0.000 1.175 411 A CA 1.834 53.814 52.037 -0.095 0.000 0.628 411 A CB -0.532 18.436 19.000 -0.054 0.000 0.814 411 A HN 0.547 nan 8.150 nan 0.000 0.444 412 M N -0.674 118.892 119.600 -0.057 0.000 2.132 412 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 412 M C 2.538 178.875 176.300 0.062 0.000 1.065 412 M CA 1.448 56.697 55.300 -0.085 0.000 1.122 412 M CB -0.357 32.035 32.600 -0.346 0.000 1.365 412 M HN 0.474 nan 8.290 nan 0.000 0.411 413 A N 0.187 123.139 122.820 0.221 0.000 1.854 413 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 413 A C 2.136 179.741 177.584 0.035 0.000 1.192 413 A CA 1.703 53.900 52.037 0.266 0.000 0.611 413 A CB -0.630 18.624 19.000 0.423 0.000 0.832 413 A HN 0.391 nan 8.150 nan 0.000 0.442 414 K N -0.531 119.753 120.400 -0.194 0.000 2.063 414 K HA -0.197 4.122 4.320 -0.000 0.000 0.208 414 K C 2.384 178.687 176.600 -0.494 0.000 1.048 414 K CA 1.539 57.554 56.287 -0.453 0.000 0.928 414 K CB -0.184 31.950 32.500 -0.611 0.000 0.713 414 K HN 0.420 nan 8.250 nan 0.000 0.442 415 R N 0.441 120.787 120.500 -0.257 0.000 2.075 415 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 415 R C 1.955 178.228 176.300 -0.045 0.000 1.126 415 R CA 1.487 57.498 56.100 -0.149 0.000 0.963 415 R CB -0.115 30.133 30.300 -0.087 0.000 0.858 415 R HN 0.091 nan 8.270 nan 0.000 0.435 416 V N 1.245 121.162 119.914 0.005 0.000 2.591 416 V HA -0.164 3.955 4.120 -0.000 0.000 0.249 416 V C 2.349 178.552 176.094 0.183 0.000 1.053 416 V CA 1.140 63.500 62.300 0.100 0.000 1.068 416 V CB -0.265 31.600 31.823 0.070 0.000 0.689 416 V HN 0.272 nan 8.190 nan 0.000 0.462 417 L N -0.736 120.554 121.223 0.112 0.000 2.044 417 L HA -0.137 4.202 4.340 -0.000 0.000 0.205 417 L C 2.529 179.582 176.870 0.304 0.000 1.075 417 L CA 1.717 56.674 54.840 0.195 0.000 0.747 417 L CB -0.745 41.435 42.059 0.201 0.000 0.903 417 L HN 0.409 nan 8.230 nan 0.000 0.435 418 H N -0.378 118.709 119.070 0.028 0.000 2.421 418 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 418 H C 2.181 177.541 175.328 0.053 0.000 1.087 418 H CA 1.002 57.019 56.048 -0.051 0.000 1.330 418 H CB 0.179 29.729 29.762 -0.354 0.000 1.388 418 H HN 0.253 nan 8.280 nan 0.000 0.526 419 K N 0.953 121.439 120.400 0.143 0.000 2.152 419 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 419 K C 0.580 177.074 176.600 -0.176 0.000 1.048 419 K CA 1.458 57.714 56.287 -0.052 0.000 0.933 419 K CB 0.061 32.474 32.500 -0.146 0.000 0.721 419 K HN 0.343 nan 8.250 nan 0.000 0.447 420 Y N -0.657 119.692 120.300 0.082 0.000 2.507 420 Y HA 0.259 4.809 4.550 -0.001 0.000 0.254 420 Y C 1.093 177.043 175.900 0.084 0.000 1.171 420 Y CA 0.173 58.310 58.100 0.062 0.000 1.238 420 Y CB 1.251 39.728 38.460 0.029 0.000 1.148 420 Y HN 0.301 nan 8.280 nan 0.000 0.525 421 G N 0.321 109.264 108.800 0.238 0.000 2.143 421 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 421 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 421 G C -0.415 174.618 174.900 0.222 0.000 0.991 421 G CA -0.160 45.065 45.100 0.208 0.000 0.689 421 G HN 0.074 nan 8.290 nan 0.000 0.522 422 L N 0.458 121.837 121.223 0.259 0.000 2.334 422 L HA 0.665 5.005 4.340 -0.000 0.000 0.270 422 L C 0.330 177.391 176.870 0.317 0.000 1.018 422 L CA -1.167 53.825 54.840 0.252 0.000 0.811 422 L CB 1.123 43.301 42.059 0.199 0.000 1.271 422 L HN 0.025 nan 8.230 nan 0.000 0.443 423 D N -0.220 120.366 120.400 0.309 0.000 2.348 423 D HA 0.114 4.753 4.640 -0.000 0.000 0.249 423 D C -0.808 175.674 176.300 0.305 0.000 1.110 423 D CA 0.055 54.258 54.000 0.338 0.000 0.967 423 D CB 1.074 42.078 40.800 0.340 0.000 1.139 423 D HN 0.422 nan 8.370 nan 0.000 0.466 424 Y N 1.184 121.597 120.300 0.188 0.000 2.804 424 Y HA 0.348 4.897 4.550 -0.001 0.000 0.330 424 Y C -0.962 174.987 175.900 0.082 0.000 1.092 424 Y CA -0.459 57.716 58.100 0.126 0.000 1.315 424 Y CB 0.242 38.767 38.460 0.108 0.000 1.188 424 Y HN -0.059 nan 8.280 nan 0.000 0.512 425 V N 6.004 125.783 119.914 -0.226 0.000 2.294 425 V HA 0.806 4.926 4.120 -0.000 0.000 0.272 425 V C -0.080 175.964 176.094 -0.084 0.000 1.027 425 V CA -0.180 61.999 62.300 -0.202 0.000 0.823 425 V CB 0.186 31.875 31.823 -0.223 0.000 1.030 425 V HN 0.824 nan 8.190 nan 0.000 0.457 426 A N 4.715 127.460 122.820 -0.125 0.000 2.594 426 A HA 0.980 5.300 4.320 -0.000 0.000 0.291 426 A C -0.862 176.724 177.584 0.003 0.000 1.105 426 A CA -0.729 51.297 52.037 -0.019 0.000 0.694 426 A CB 2.080 20.825 19.000 -0.426 0.000 1.291 426 A HN 0.841 nan 8.150 nan 0.000 0.410 427 E N 0.100 120.165 120.200 -0.225 0.000 2.356 427 E HA 0.678 5.028 4.350 -0.000 0.000 0.275 427 E C -1.903 174.540 176.600 -0.261 0.000 0.904 427 E CA -0.625 55.598 56.400 -0.294 0.000 0.757 427 E CB 1.580 30.786 29.700 -0.822 0.000 1.232 427 E HN 0.329 nan 8.360 nan 0.000 0.442 428 F N 1.830 121.769 119.950 -0.019 0.000 2.415 428 F HA 0.441 4.968 4.527 -0.000 0.000 0.348 428 F C 0.043 175.812 175.800 -0.052 0.000 1.119 428 F CA -0.738 57.230 58.000 -0.053 0.000 1.069 428 F CB 1.295 40.185 39.000 -0.183 0.000 1.124 428 F HN 0.358 nan 8.300 nan 0.000 0.472 429 I N 5.137 125.798 120.570 0.152 0.000 2.371 429 I HA 0.212 4.382 4.170 -0.000 0.000 0.282 429 I C -0.530 175.661 176.117 0.124 0.000 1.031 429 I CA -0.917 60.451 61.300 0.113 0.000 1.180 429 I CB 1.165 39.214 38.000 0.082 0.000 1.336 429 I HN 0.319 nan 8.210 nan 0.000 0.467 430 V N 5.545 125.514 119.914 0.092 0.000 2.408 430 V HA 0.763 4.882 4.120 -0.000 0.000 0.267 430 V C 0.396 176.525 176.094 0.058 0.000 1.047 430 V CA -0.034 62.302 62.300 0.059 0.000 0.937 430 V CB 0.816 32.645 31.823 0.011 0.000 0.999 430 V HN 0.714 nan 8.190 nan 0.000 0.472 431 A N 6.416 129.267 122.820 0.052 0.000 2.261 431 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 431 A C -1.355 176.244 177.584 0.026 0.000 1.107 431 A CA -1.736 50.327 52.037 0.043 0.000 0.883 431 A CB 0.760 19.787 19.000 0.045 0.000 1.251 431 A HN 0.644 nan 8.150 nan 0.000 0.502 432 P HA -0.152 nan 4.420 nan 0.000 0.216 432 P C 1.016 178.318 177.300 0.004 0.000 1.154 432 P CA 1.883 64.992 63.100 0.015 0.000 0.865 432 P CB 0.151 31.860 31.700 0.016 0.000 0.789 433 R N -2.624 117.876 120.500 0.001 0.000 2.492 433 R HA 0.100 4.439 4.340 -0.000 0.000 0.219 433 R C 0.489 176.783 176.300 -0.009 0.000 0.886 433 R CA 0.072 56.168 56.100 -0.006 0.000 1.003 433 R CB 0.202 30.499 30.300 -0.005 0.000 1.345 433 R HN 0.315 nan 8.270 nan 0.000 0.631 434 D N 0.129 120.521 120.400 -0.014 0.000 2.487 434 D HA 0.312 4.951 4.640 -0.000 0.000 0.262 434 D C -0.494 175.801 176.300 -0.009 0.000 1.130 434 D CA -0.550 53.433 54.000 -0.029 0.000 1.038 434 D CB 1.521 42.270 40.800 -0.086 0.000 1.142 434 D HN -0.199 nan 8.370 nan 0.000 0.575 435 M N 0.047 119.636 119.600 -0.017 0.000 2.277 435 M HA 0.145 4.625 4.480 -0.000 0.000 0.282 435 M C -1.616 174.699 176.300 0.025 0.000 1.074 435 M CA -0.368 54.965 55.300 0.056 0.000 0.954 435 M CB 2.347 35.015 32.600 0.113 0.000 1.672 435 M HN 0.300 nan 8.290 nan 0.000 0.471 436 H N 3.461 122.527 119.070 -0.006 0.000 2.872 436 H HA 0.132 4.687 4.556 -0.001 0.000 0.273 436 H C -0.782 174.568 175.328 0.037 0.000 1.205 436 H CA 0.006 56.026 56.048 -0.046 0.000 1.342 436 H CB 0.180 29.858 29.762 -0.141 0.000 1.469 436 H HN 0.662 nan 8.280 nan 0.000 0.487 437 H N 3.635 122.707 119.070 0.003 0.000 2.944 437 H HA 0.177 4.733 4.556 -0.000 0.000 0.278 437 H C -0.712 174.538 175.328 -0.131 0.000 1.083 437 H CA -0.682 55.260 56.048 -0.178 0.000 1.479 437 H CB 0.336 30.009 29.762 -0.147 0.000 1.486 437 H HN 0.236 nan 8.280 nan 0.000 0.493 438 V N 8.558 128.481 119.914 0.014 0.000 2.313 438 V HA 0.210 4.330 4.120 -0.000 0.000 0.278 438 V C 0.122 176.327 176.094 0.185 0.000 1.017 438 V CA -0.518 61.842 62.300 0.100 0.000 0.823 438 V CB 0.798 32.690 31.823 0.115 0.000 1.010 438 V HN 0.641 nan 8.190 nan 0.000 0.443 439 I N 3.567 124.249 120.570 0.186 0.000 2.354 439 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 439 I C -0.373 175.930 176.117 0.312 0.000 0.989 439 I CA -0.351 61.067 61.300 0.197 0.000 1.188 439 I CB 1.829 39.885 38.000 0.094 0.000 1.342 439 I HN 0.429 nan 8.210 nan 0.000 0.457 440 D N 6.263 126.775 120.400 0.188 0.000 2.443 440 D HA 0.135 4.774 4.640 -0.000 0.000 0.221 440 D C -0.523 175.695 176.300 -0.138 0.000 1.097 440 D CA -0.236 53.645 54.000 -0.198 0.000 0.865 440 D CB 1.489 42.022 40.800 -0.446 0.000 1.034 440 D HN 0.260 nan 8.370 nan 0.000 0.511 441 V N 5.438 125.299 119.914 -0.088 0.000 2.370 441 V HA 0.341 4.461 4.120 -0.000 0.000 0.257 441 V C -0.550 175.550 176.094 0.011 0.000 1.064 441 V CA -0.323 61.982 62.300 0.008 0.000 0.975 441 V CB -0.238 31.623 31.823 0.063 0.000 1.067 441 V HN 0.343 nan 8.190 nan 0.000 0.485 442 L N 8.661 129.906 121.223 0.037 0.000 2.289 442 L HA 0.702 5.041 4.340 -0.000 0.000 0.285 442 L C -0.155 176.830 176.870 0.192 0.000 1.049 442 L CA -0.510 54.354 54.840 0.041 0.000 0.804 442 L CB 1.253 43.335 42.059 0.039 0.000 1.195 442 L HN 0.872 nan 8.230 nan 0.000 0.428 443 Y N -0.173 120.084 120.300 -0.072 0.000 2.744 443 Y HA 0.516 5.065 4.550 -0.001 0.000 0.330 443 Y C -1.339 174.520 175.900 -0.069 0.000 1.263 443 Y CA -1.744 56.328 58.100 -0.047 0.000 1.065 443 Y CB 0.951 39.384 38.460 -0.045 0.000 1.306 443 Y HN 0.365 nan 8.280 nan 0.000 0.459 444 D N 1.166 121.535 120.400 -0.051 0.000 2.412 444 D HA 0.235 4.875 4.640 -0.000 0.000 0.224 444 D C 0.578 176.827 176.300 -0.086 0.000 1.093 444 D CA -0.286 53.631 54.000 -0.139 0.000 0.850 444 D CB 1.161 41.934 40.800 -0.044 0.000 1.046 444 D HN 0.771 nan 8.370 nan 0.000 0.507 445 R N 1.797 122.129 120.500 -0.281 0.000 2.235 445 R HA -0.080 4.260 4.340 -0.000 0.000 0.213 445 R C 1.734 178.022 176.300 -0.021 0.000 1.059 445 R CA 1.396 57.432 56.100 -0.106 0.000 0.997 445 R CB 0.200 30.362 30.300 -0.231 0.000 0.884 445 R HN 0.479 nan 8.270 nan 0.000 0.462 446 T N -1.989 112.536 114.554 -0.049 0.000 3.043 446 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 446 T C 0.814 175.511 174.700 -0.004 0.000 1.094 446 T CA 0.130 62.213 62.100 -0.029 0.000 1.127 446 T CB -0.113 68.728 68.868 -0.045 0.000 0.905 446 T HN -0.015 nan 8.240 nan 0.000 0.490 447 N N 2.962 121.669 118.700 0.012 0.000 2.437 447 N HA 0.215 4.955 4.740 -0.000 0.000 0.243 447 N C -1.667 173.872 175.510 0.048 0.000 1.041 447 N CA -2.361 50.705 53.050 0.026 0.000 0.940 447 N CB 1.917 40.422 38.487 0.029 0.000 1.133 447 N HN 0.091 nan 8.380 nan 0.000 0.506 448 P HA -0.134 nan 4.420 nan 0.000 0.222 448 P C 0.826 178.149 177.300 0.038 0.000 1.147 448 P CA 0.923 64.044 63.100 0.036 0.000 0.790 448 P CB 0.648 32.360 31.700 0.021 0.000 0.780 449 E N 0.709 120.931 120.200 0.038 0.000 2.076 449 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 449 E C 2.042 178.672 176.600 0.050 0.000 0.979 449 E CA 0.791 57.215 56.400 0.039 0.000 0.807 449 E CB -0.089 29.631 29.700 0.034 0.000 0.761 449 E HN 0.234 nan 8.360 nan 0.000 0.454 450 E N -0.413 119.827 120.200 0.067 0.000 2.150 450 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 450 E C 1.788 178.421 176.600 0.056 0.000 0.985 450 E CA 1.397 57.850 56.400 0.089 0.000 0.814 450 E CB 0.135 29.912 29.700 0.129 0.000 0.752 450 E HN 0.115 nan 8.360 nan 0.000 0.466 451 T N 0.307 114.910 114.554 0.083 0.000 2.777 451 T HA -0.120 4.229 4.350 -0.000 0.000 0.266 451 T C 1.726 176.369 174.700 -0.096 0.000 1.040 451 T CA 1.165 63.279 62.100 0.024 0.000 1.141 451 T CB -0.072 68.877 68.868 0.135 0.000 0.868 451 T HN 0.084 nan 8.240 nan 0.000 0.444 452 K N 0.491 120.874 120.400 -0.028 0.000 2.211 452 K HA 0.040 4.359 4.320 -0.000 0.000 0.203 452 K C 2.452 179.032 176.600 -0.034 0.000 1.050 452 K CA 0.770 57.044 56.287 -0.021 0.000 0.945 452 K CB 0.092 32.600 32.500 0.015 0.000 0.732 452 K HN 0.201 nan 8.250 nan 0.000 0.451 453 R N -0.536 119.950 120.500 -0.024 0.000 2.119 453 R HA 0.025 4.365 4.340 -0.000 0.000 0.222 453 R C 2.215 178.385 176.300 -0.217 0.000 1.088 453 R CA 0.839 56.948 56.100 0.014 0.000 0.984 453 R CB -0.058 30.337 30.300 0.159 0.000 0.884 453 R HN 0.116 nan 8.270 nan 0.000 0.447 454 A N 1.361 123.993 122.820 -0.314 0.000 1.930 454 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 454 A C 1.718 179.076 177.584 -0.378 0.000 1.175 454 A CA 1.753 53.486 52.037 -0.508 0.000 0.627 454 A CB -0.400 17.890 19.000 -1.183 0.000 0.815 454 A HN 0.219 nan 8.150 nan 0.000 0.443 455 D N -0.281 119.965 120.400 -0.255 0.000 2.117 455 D HA -0.021 4.619 4.640 -0.000 0.000 0.197 455 D C 2.015 178.316 176.300 0.002 0.000 0.987 455 D CA 1.531 55.517 54.000 -0.022 0.000 0.829 455 D CB -0.143 40.659 40.800 0.005 0.000 0.961 455 D HN 0.335 nan 8.370 nan 0.000 0.460 456 A N -0.378 122.345 122.820 -0.161 0.000 1.929 456 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 456 A C 2.559 179.806 177.584 -0.562 0.000 1.176 456 A CA 1.387 53.284 52.037 -0.233 0.000 0.628 456 A CB -1.206 17.712 19.000 -0.138 0.000 0.816 456 A HN 0.527 nan 8.150 nan 0.000 0.444 457 C N -1.679 117.070 119.300 -0.919 0.000 2.429 457 C HA -0.083 4.376 4.460 -0.000 0.000 0.277 457 C C 2.376 177.088 174.990 -0.464 0.000 1.262 457 C CA 1.219 59.680 59.018 -0.929 0.000 1.733 457 C CB -1.546 25.792 27.740 -0.671 0.000 2.010 457 C HN 0.601 nan 8.230 nan 0.000 0.483 458 F N 2.079 121.734 119.950 -0.492 0.000 2.134 458 F HA -0.058 4.469 4.527 -0.001 0.000 0.299 458 F C 2.384 177.899 175.800 -0.475 0.000 1.097 458 F CA 2.085 59.754 58.000 -0.552 0.000 1.264 458 F CB -0.602 37.977 39.000 -0.702 0.000 1.001 458 F HN 0.307 nan 8.300 nan 0.000 0.479 459 N N 0.260 118.883 118.700 -0.128 0.000 2.120 459 N HA -0.228 4.511 4.740 -0.000 0.000 0.188 459 N C 1.926 177.386 175.510 -0.085 0.000 1.024 459 N CA 1.577 54.635 53.050 0.013 0.000 0.852 459 N CB -0.425 38.160 38.487 0.164 0.000 1.003 459 N HN 0.476 nan 8.380 nan 0.000 0.424 460 E N 0.685 120.809 120.200 -0.126 0.000 2.150 460 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 460 E C 2.094 178.617 176.600 -0.128 0.000 0.985 460 E CA 0.325 56.687 56.400 -0.063 0.000 0.814 460 E CB 0.092 29.813 29.700 0.035 0.000 0.752 460 E HN 0.264 nan 8.360 nan 0.000 0.466 461 L N 0.378 121.376 121.223 -0.376 0.000 2.093 461 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 461 L C 2.326 178.959 176.870 -0.395 0.000 1.085 461 L CA 0.692 55.163 54.840 -0.616 0.000 0.755 461 L CB -0.154 40.998 42.059 -1.511 0.000 0.904 461 L HN 0.233 nan 8.230 nan 0.000 0.435 462 L N -0.850 120.176 121.223 -0.329 0.000 2.072 462 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 462 L C 2.210 179.152 176.870 0.119 0.000 1.079 462 L CA 0.979 55.822 54.840 0.005 0.000 0.752 462 L CB -0.573 41.473 42.059 -0.022 0.000 0.906 462 L HN 0.248 nan 8.230 nan 0.000 0.436 463 D N -0.170 120.270 120.400 0.067 0.000 2.084 463 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 463 D C 2.200 178.568 176.300 0.114 0.000 0.990 463 D CA 1.008 55.061 54.000 0.089 0.000 0.826 463 D CB -0.089 40.750 40.800 0.065 0.000 0.971 463 D HN 0.207 nan 8.370 nan 0.000 0.453 464 E N -0.049 120.223 120.200 0.119 0.000 2.058 464 E HA -0.143 4.206 4.350 -0.000 0.000 0.194 464 E C 2.211 178.885 176.600 0.124 0.000 0.997 464 E CA 0.655 57.115 56.400 0.101 0.000 0.801 464 E CB -0.389 29.359 29.700 0.080 0.000 0.746 464 E HN 0.334 nan 8.360 nan 0.000 0.450 465 F N 1.141 121.170 119.950 0.132 0.000 2.206 465 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 465 F C 2.508 178.461 175.800 0.254 0.000 1.090 465 F CA 1.013 59.179 58.000 0.276 0.000 1.323 465 F CB -0.221 38.995 39.000 0.359 0.000 1.028 465 F HN 0.064 nan 8.300 nan 0.000 0.492 466 E N 0.426 120.815 120.200 0.315 0.000 2.110 466 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 466 E C 2.188 178.836 176.600 0.081 0.000 0.988 466 E CA 1.050 57.548 56.400 0.163 0.000 0.804 466 E CB -0.015 29.757 29.700 0.120 0.000 0.745 466 E HN 0.280 nan 8.360 nan 0.000 0.458 467 K N 0.153 120.599 120.400 0.077 0.000 2.097 467 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 467 K C 1.319 177.912 176.600 -0.012 0.000 1.049 467 K CA 0.996 57.298 56.287 0.026 0.000 0.933 467 K CB 0.150 32.663 32.500 0.023 0.000 0.717 467 K HN 0.076 nan 8.250 nan 0.000 0.442 468 E N -0.560 119.638 120.200 -0.004 0.000 2.403 468 E HA 0.040 4.390 4.350 -0.000 0.000 0.188 468 E C 0.653 177.064 176.600 -0.315 0.000 1.056 468 E CA 0.323 56.669 56.400 -0.090 0.000 0.892 468 E CB 0.785 30.494 29.700 0.014 0.000 1.049 468 E HN 0.512 nan 8.360 nan 0.000 0.465 469 G N 1.006 109.679 108.800 -0.211 0.000 2.143 469 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.249 469 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.249 469 G C -0.182 174.545 174.900 -0.287 0.000 0.981 469 G CA 0.041 44.976 45.100 -0.276 0.000 0.665 469 G HN 0.273 nan 8.290 nan 0.000 0.528 470 Y N 0.517 120.867 120.300 0.083 0.000 2.342 470 Y HA 0.685 5.235 4.550 -0.001 0.000 0.334 470 Y C 0.578 176.541 175.900 0.104 0.000 1.067 470 Y CA -0.189 57.995 58.100 0.140 0.000 1.128 470 Y CB 1.934 40.599 38.460 0.341 0.000 1.200 470 Y HN 0.503 nan 8.280 nan 0.000 0.464 471 A N 1.850 124.782 122.820 0.186 0.000 2.469 471 A HA 0.799 5.119 4.320 -0.000 0.000 0.299 471 A C -0.780 176.874 177.584 0.116 0.000 1.098 471 A CA -0.823 51.256 52.037 0.070 0.000 0.737 471 A CB 0.970 19.831 19.000 -0.232 0.000 1.312 471 A HN 0.734 nan 8.150 nan 0.000 0.414 472 V N -0.326 119.655 119.914 0.111 0.000 2.904 472 V HA 0.475 4.595 4.120 -0.000 0.000 0.305 472 V C 0.584 176.826 176.094 0.246 0.000 1.067 472 V CA 0.389 62.736 62.300 0.078 0.000 1.044 472 V CB 0.759 32.535 31.823 -0.077 0.000 1.050 472 V HN 1.301 nan 8.190 nan 0.000 0.475 473 Y N 1.562 121.901 120.300 0.065 0.000 2.503 473 Y HA 0.519 5.069 4.550 -0.000 0.000 0.278 473 Y C 1.037 176.943 175.900 0.010 0.000 1.111 473 Y CA 0.028 58.156 58.100 0.047 0.000 1.270 473 Y CB 0.231 38.697 38.460 0.009 0.000 1.063 473 Y HN 0.696 nan 8.280 nan 0.000 0.548 474 R N 0.892 121.032 120.500 -0.601 0.000 2.604 474 R HA 0.643 4.983 4.340 -0.000 0.000 0.270 474 R C -2.426 173.827 176.300 -0.078 0.000 1.052 474 R CA -0.727 55.017 56.100 -0.593 0.000 0.902 474 R CB 2.532 32.051 30.300 -1.302 0.000 1.233 474 R HN 0.077 nan 8.270 nan 0.000 0.455 475 V N 2.709 122.692 119.914 0.115 0.000 3.178 475 V HA 0.338 4.458 4.120 -0.000 0.000 0.302 475 V C -1.295 175.051 176.094 0.421 0.000 1.262 475 V CA -0.919 61.614 62.300 0.388 0.000 1.030 475 V CB 2.456 34.494 31.823 0.358 0.000 1.074 475 V HN 1.042 nan 8.190 nan 0.000 0.438 476 N N 1.327 120.253 118.700 0.377 0.000 2.344 476 N HA 0.032 4.772 4.740 -0.000 0.000 0.236 476 N C 1.022 176.645 175.510 0.188 0.000 1.279 476 N CA 0.619 53.812 53.050 0.238 0.000 0.882 476 N CB 0.532 39.046 38.487 0.045 0.000 1.110 476 N HN 0.845 nan 8.380 nan 0.000 0.436 477 T N -1.759 112.835 114.554 0.066 0.000 2.778 477 T HA -0.295 4.055 4.350 -0.000 0.000 0.269 477 T C 1.624 176.332 174.700 0.013 0.000 1.050 477 T CA 1.397 63.496 62.100 -0.003 0.000 1.137 477 T CB -0.360 68.391 68.868 -0.196 0.000 0.860 477 T HN 0.674 nan 8.240 nan 0.000 0.468 478 R N 0.174 120.657 120.500 -0.029 0.000 2.115 478 R HA 0.079 4.419 4.340 -0.000 0.000 0.230 478 R C 1.004 177.156 176.300 -0.246 0.000 1.111 478 R CA 1.029 57.060 56.100 -0.115 0.000 0.976 478 R CB -0.232 29.944 30.300 -0.207 0.000 0.870 478 R HN 0.500 nan 8.270 nan 0.000 0.445 479 F N 0.273 120.276 119.950 0.088 0.000 2.639 479 F HA 0.257 4.784 4.527 -0.001 0.000 0.302 479 F C 1.764 177.666 175.800 0.170 0.000 1.097 479 F CA -0.324 57.778 58.000 0.170 0.000 1.294 479 F CB 0.481 39.667 39.000 0.311 0.000 1.027 479 F HN -0.020 nan 8.300 nan 0.000 0.550 480 Q N 0.219 120.167 119.800 0.246 0.000 2.167 480 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 480 Q C 1.514 177.612 176.000 0.163 0.000 0.970 480 Q CA 1.864 57.782 55.803 0.190 0.000 0.855 480 Q CB -0.087 28.737 28.738 0.143 0.000 0.911 480 Q HN 0.465 nan 8.270 nan 0.000 0.438 481 D N -0.096 120.391 120.400 0.146 0.000 2.162 481 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 481 D C 1.918 178.321 176.300 0.171 0.000 0.967 481 D CA 0.674 54.760 54.000 0.143 0.000 0.840 481 D CB 0.175 41.046 40.800 0.118 0.000 0.972 481 D HN -0.061 nan 8.370 nan 0.000 0.482 482 R N 0.171 120.790 120.500 0.198 0.000 2.073 482 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 482 R C 1.912 178.356 176.300 0.241 0.000 1.134 482 R CA 1.495 57.734 56.100 0.231 0.000 0.952 482 R CB -0.892 29.600 30.300 0.319 0.000 0.850 482 R HN 0.150 nan 8.270 nan 0.000 0.433 483 V N 1.101 121.177 119.914 0.271 0.000 2.515 483 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 483 V C 2.341 178.619 176.094 0.306 0.000 1.058 483 V CA 1.621 64.090 62.300 0.281 0.000 1.064 483 V CB -0.903 31.092 31.823 0.287 0.000 0.675 483 V HN 0.535 nan 8.190 nan 0.000 0.461 484 A N -0.597 122.357 122.820 0.224 0.000 1.978 484 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 484 A C 2.163 179.871 177.584 0.207 0.000 1.170 484 A CA 1.824 53.969 52.037 0.181 0.000 0.636 484 A CB -0.419 18.643 19.000 0.104 0.000 0.810 484 A HN 0.622 nan 8.150 nan 0.000 0.448 485 Q N -0.354 119.563 119.800 0.194 0.000 2.297 485 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 485 Q C 2.156 178.239 176.000 0.138 0.000 0.962 485 Q CA 1.319 57.220 55.803 0.163 0.000 0.879 485 Q CB -0.060 28.773 28.738 0.157 0.000 0.947 485 Q HN 0.664 nan 8.270 nan 0.000 0.462 486 S N -0.199 115.588 115.700 0.144 0.000 2.447 486 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 486 S C 0.949 175.445 174.600 -0.173 0.000 1.006 486 S CA 0.841 59.029 58.200 -0.019 0.000 0.957 486 S CB -0.083 63.066 63.200 -0.085 0.000 0.773 486 S HN 0.432 nan 8.310 nan 0.000 0.507 487 Y N 1.536 121.863 120.300 0.046 0.000 2.466 487 Y HA 0.378 4.928 4.550 -0.001 0.000 0.272 487 Y C 1.478 177.387 175.900 0.016 0.000 1.169 487 Y CA 0.143 58.260 58.100 0.027 0.000 1.285 487 Y CB -0.063 38.407 38.460 0.017 0.000 1.078 487 Y HN 0.326 nan 8.280 nan 0.000 0.523 488 G N 0.705 109.578 108.800 0.122 0.000 2.662 488 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 488 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 488 G C -1.991 172.948 174.900 0.065 0.000 1.271 488 G CA -0.521 44.629 45.100 0.083 0.000 0.816 488 G HN 0.029 nan 8.290 nan 0.000 0.608 489 P HA -0.000 nan 4.420 nan 0.000 0.218 489 P C 2.030 179.354 177.300 0.040 0.000 1.152 489 P CA 1.632 64.785 63.100 0.088 0.000 0.826 489 P CB 0.067 31.868 31.700 0.168 0.000 0.790 490 V N 1.476 121.417 119.914 0.046 0.000 2.343 490 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 490 V C 2.915 179.016 176.094 0.012 0.000 1.051 490 V CA 2.169 64.491 62.300 0.037 0.000 1.036 490 V CB -1.235 30.610 31.823 0.036 0.000 0.654 490 V HN 0.161 nan 8.190 nan 0.000 0.451 491 K N 0.195 120.598 120.400 0.005 0.000 2.026 491 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 491 K C 2.396 178.964 176.600 -0.054 0.000 1.048 491 K CA 1.557 57.837 56.287 -0.010 0.000 0.929 491 K CB -0.154 32.358 32.500 0.020 0.000 0.713 491 K HN 0.349 nan 8.250 nan 0.000 0.439 492 R N 0.464 120.882 120.500 -0.137 0.000 2.096 492 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 492 R C 2.448 178.658 176.300 -0.149 0.000 1.127 492 R CA 1.339 57.263 56.100 -0.293 0.000 0.968 492 R CB -0.204 29.593 30.300 -0.840 0.000 0.861 492 R HN 0.217 nan 8.270 nan 0.000 0.440 493 K N 0.855 121.207 120.400 -0.080 0.000 2.057 493 K HA -0.137 4.182 4.320 -0.000 0.000 0.206 493 K C 2.088 178.745 176.600 0.096 0.000 1.050 493 K CA 0.933 57.275 56.287 0.092 0.000 0.935 493 K CB -0.073 32.500 32.500 0.121 0.000 0.715 493 K HN 0.007 nan 8.250 nan 0.000 0.439 494 L N 1.888 123.136 121.223 0.042 0.000 2.093 494 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 494 L C 1.681 178.562 176.870 0.018 0.000 1.085 494 L CA 1.784 56.636 54.840 0.020 0.000 0.755 494 L CB -0.245 41.810 42.059 -0.005 0.000 0.904 494 L HN 0.180 nan 8.230 nan 0.000 0.435 495 E N -1.465 118.748 120.200 0.023 0.000 2.150 495 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 495 E C 1.907 178.507 176.600 0.000 0.000 0.985 495 E CA 1.109 57.520 56.400 0.018 0.000 0.814 495 E CB -0.154 29.511 29.700 -0.058 0.000 0.752 495 E HN 0.662 nan 8.360 nan 0.000 0.466 496 H N -0.608 118.494 119.070 0.052 0.000 2.512 496 H HA 0.128 4.684 4.556 -0.000 0.000 0.279 496 H C 2.016 177.391 175.328 0.079 0.000 0.999 496 H CA 0.832 56.939 56.048 0.098 0.000 1.283 496 H CB 0.303 30.148 29.762 0.139 0.000 1.421 496 H HN 0.158 nan 8.280 nan 0.000 0.554 497 A N 1.252 124.153 122.820 0.136 0.000 1.872 497 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 497 A C 2.473 180.051 177.584 -0.009 0.000 1.187 497 A CA 0.795 52.869 52.037 0.061 0.000 0.614 497 A CB -0.603 18.418 19.000 0.034 0.000 0.826 497 A HN 0.213 nan 8.150 nan 0.000 0.442 498 I N -0.618 119.904 120.570 -0.079 0.000 2.315 498 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 498 I C 2.466 178.456 176.117 -0.212 0.000 1.117 498 I CA 1.688 62.838 61.300 -0.250 0.000 1.404 498 I CB -0.133 37.561 38.000 -0.509 0.000 1.071 498 I HN 0.231 nan 8.210 nan 0.000 0.419 499 K N 1.409 121.816 120.400 0.012 0.000 2.097 499 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 499 K C 2.189 178.849 176.600 0.099 0.000 1.049 499 K CA 1.508 57.903 56.287 0.179 0.000 0.933 499 K CB -0.233 32.389 32.500 0.204 0.000 0.717 499 K HN 0.059 nan 8.250 nan 0.000 0.442 500 R N -0.715 119.831 120.500 0.076 0.000 2.115 500 R HA 0.005 4.344 4.340 -0.000 0.000 0.230 500 R C 1.976 178.293 176.300 0.029 0.000 1.111 500 R CA 1.174 57.313 56.100 0.064 0.000 0.976 500 R CB -0.213 30.128 30.300 0.068 0.000 0.870 500 R HN 0.296 nan 8.270 nan 0.000 0.445 501 A N -0.025 122.790 122.820 -0.007 0.000 1.929 501 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 501 A C 1.971 179.537 177.584 -0.030 0.000 1.176 501 A CA 1.455 53.473 52.037 -0.033 0.000 0.628 501 A CB -0.095 18.860 19.000 -0.074 0.000 0.816 501 A HN 0.294 nan 8.150 nan 0.000 0.444 502 V N -3.912 115.984 119.914 -0.029 0.000 3.565 502 V HA 0.283 4.403 4.120 -0.000 0.000 0.260 502 V C 0.189 176.321 176.094 0.064 0.000 1.231 502 V CA 1.030 63.333 62.300 0.005 0.000 1.100 502 V CB 0.337 32.149 31.823 -0.018 0.000 0.807 502 V HN 0.291 nan 8.190 nan 0.000 0.454 503 D N 0.259 120.706 120.400 0.079 0.000 2.621 503 D HA 0.414 5.054 4.640 -0.000 0.000 0.274 503 D C -2.188 174.158 176.300 0.077 0.000 1.215 503 D CA -1.600 52.455 54.000 0.091 0.000 0.810 503 D CB 1.656 42.533 40.800 0.129 0.000 1.248 503 D HN 0.132 nan 8.370 nan 0.000 0.517 504 P HA -0.016 nan 4.420 nan 0.000 0.218 504 P C 0.805 178.137 177.300 0.054 0.000 1.149 504 P CA 0.668 63.798 63.100 0.051 0.000 0.817 504 P CB 0.361 32.082 31.700 0.035 0.000 0.785 505 N N -1.137 117.596 118.700 0.054 0.000 2.398 505 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 505 N C 0.196 175.746 175.510 0.068 0.000 1.122 505 N CA 0.234 53.317 53.050 0.054 0.000 0.866 505 N CB -1.054 37.459 38.487 0.043 0.000 0.970 505 N HN -0.016 nan 8.380 nan 0.000 0.462 506 N N 0.464 119.211 118.700 0.079 0.000 2.721 506 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 506 N C 0.630 176.196 175.510 0.092 0.000 1.072 506 N CA 0.448 53.551 53.050 0.089 0.000 0.710 506 N CB -1.306 37.236 38.487 0.091 0.000 0.993 506 N HN 0.537 nan 8.380 nan 0.000 0.547 507 I N -4.588 116.037 120.570 0.092 0.000 2.852 507 I HA 0.172 4.342 4.170 -0.000 0.000 0.264 507 I C 0.405 176.585 176.117 0.105 0.000 1.179 507 I CA 0.114 61.475 61.300 0.102 0.000 1.480 507 I CB 0.006 38.067 38.000 0.101 0.000 1.111 507 I HN -0.015 nan 8.210 nan 0.000 0.441 508 L N 3.218 124.496 121.223 0.092 0.000 2.385 508 L HA 0.435 4.774 4.340 -0.000 0.000 0.285 508 L C 0.990 177.904 176.870 0.073 0.000 1.125 508 L CA -0.136 54.749 54.840 0.075 0.000 0.890 508 L CB -0.394 41.707 42.059 0.070 0.000 1.251 508 L HN 0.404 nan 8.230 nan 0.000 0.445 509 A N 5.452 128.342 122.820 0.116 0.000 2.208 509 A HA -0.156 4.164 4.320 -0.000 0.000 0.277 509 A C -1.917 175.781 177.584 0.189 0.000 1.377 509 A CA -0.222 51.946 52.037 0.218 0.000 0.758 509 A CB -1.775 17.327 19.000 0.170 0.000 1.122 509 A HN 0.510 nan 8.150 nan 0.000 0.350 510 P HA 0.332 nan 4.420 nan 0.000 0.267 510 P C 1.163 178.537 177.300 0.124 0.000 1.205 510 P CA 1.487 64.656 63.100 0.115 0.000 0.765 510 P CB 0.892 32.655 31.700 0.105 0.000 0.828 511 G N 2.790 111.655 108.800 0.109 0.000 2.278 511 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.210 511 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.210 511 G C 0.376 175.347 174.900 0.119 0.000 1.000 511 G CA -0.221 44.943 45.100 0.108 0.000 0.635 511 G HN 0.752 nan 8.290 nan 0.000 0.495 512 R N 1.650 122.246 120.500 0.160 0.000 2.480 512 R HA 0.445 4.785 4.340 -0.000 0.000 0.303 512 R C 1.246 177.559 176.300 0.021 0.000 0.985 512 R CA 1.347 57.547 56.100 0.166 0.000 1.051 512 R CB -0.322 30.055 30.300 0.128 0.000 0.935 512 R HN 0.875 nan 8.270 nan 0.000 0.410 513 S N 2.840 118.559 115.700 0.032 0.000 3.521 513 S HA -0.198 4.272 4.470 -0.000 0.000 0.328 513 S C 0.999 175.593 174.600 -0.009 0.000 1.165 513 S CA 1.229 59.417 58.200 -0.019 0.000 0.941 513 S CB -1.908 61.228 63.200 -0.107 0.000 0.951 513 S HN 1.430 nan 8.310 nan 0.000 0.539 514 G N -0.187 108.640 108.800 0.045 0.000 2.148 514 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 514 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 514 G C -0.059 174.898 174.900 0.095 0.000 0.981 514 G CA 0.241 45.395 45.100 0.091 0.000 0.670 514 G HN 0.789 nan 8.290 nan 0.000 0.528 515 I N 1.315 121.863 120.570 -0.038 0.000 2.297 515 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 515 I C -0.525 175.578 176.117 -0.024 0.000 1.033 515 I CA -0.528 60.633 61.300 -0.231 0.000 1.253 515 I CB 1.380 39.160 38.000 -0.367 0.000 1.396 515 I HN 0.039 nan 8.210 nan 0.000 0.476 516 D N 5.885 126.403 120.400 0.198 0.000 2.977 516 D HA 0.248 4.888 4.640 -0.000 0.000 0.220 516 D C 0.227 176.730 176.300 0.339 0.000 1.267 516 D CA -0.509 53.626 54.000 0.225 0.000 0.884 516 D CB 2.165 43.087 40.800 0.203 0.000 1.667 516 D HN 0.344 nan 8.370 nan 0.000 0.536 517 L N 2.822 124.185 121.223 0.233 0.000 2.551 517 L HA 0.074 4.413 4.340 -0.000 0.000 0.228 517 L C 1.308 178.269 176.870 0.150 0.000 1.153 517 L CA 0.550 55.525 54.840 0.224 0.000 0.851 517 L CB -0.246 41.908 42.059 0.159 0.000 0.959 517 L HN 0.314 nan 8.230 nan 0.000 0.451 518 N N -0.770 118.007 118.700 0.128 0.000 2.398 518 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 518 N C 0.068 175.610 175.510 0.053 0.000 1.122 518 N CA -0.207 52.888 53.050 0.075 0.000 0.866 518 N CB 0.206 38.730 38.487 0.062 0.000 0.970 518 N HN 0.263 nan 8.380 nan 0.000 0.462 519 N N 0.530 119.280 118.700 0.084 0.000 2.493 519 N HA 0.049 4.789 4.740 -0.000 0.000 0.275 519 N C -0.746 174.684 175.510 -0.133 0.000 1.186 519 N CA 0.006 53.060 53.050 0.007 0.000 0.978 519 N CB 0.704 39.280 38.487 0.148 0.000 1.184 519 N HN -0.008 nan 8.380 nan 0.000 0.487 520 D N 1.294 121.479 120.400 -0.358 0.000 2.639 520 D HA 0.225 4.865 4.640 -0.000 0.000 0.233 520 D C -0.840 175.057 176.300 -0.671 0.000 1.161 520 D CA 0.063 53.822 54.000 -0.402 0.000 1.003 520 D CB -0.295 40.305 40.800 -0.334 0.000 1.034 520 D HN 0.235 nan 8.370 nan 0.000 0.514 521 F N 0.000 119.834 119.950 -0.193 0.000 2.286 521 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 521 F CA 0.000 57.891 58.000 -0.182 0.000 1.383 521 F CB 0.000 38.764 39.000 -0.393 0.000 1.145 521 F HN 0.000 nan 8.300 nan 0.000 0.574