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 3dmj_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKXX XXTKWRKLVD FRELNKRTQD FWXXXXXXPH PAGLKKKKSA DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVICQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWXXXX XXXXXXXXXX XXXXXXELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE MRGAHTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQLEKEPIVG A 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.724 174.700 0.040 0.000 1.109 7 T CA 0.000 62.128 62.100 0.046 0.000 1.349 7 T CB 0.000 68.899 68.868 0.052 0.000 0.612 8 V N 1.743 121.677 119.914 0.033 0.000 2.508 8 V HA 0.667 4.789 4.120 0.004 0.000 0.281 8 V C -2.229 173.885 176.094 0.032 0.000 1.041 8 V CA -1.580 60.736 62.300 0.027 0.000 1.016 8 V CB 0.404 32.232 31.823 0.009 0.000 0.984 8 V HN 0.886 nan 8.190 nan 0.000 0.478 9 P HA 0.210 nan 4.420 nan 0.000 0.269 9 P C -0.383 176.937 177.300 0.033 0.000 1.263 9 P CA 0.092 63.222 63.100 0.049 0.000 0.813 9 P CB 0.893 32.627 31.700 0.057 0.000 0.868 10 V N 4.982 124.891 119.914 -0.007 0.000 2.617 10 V HA 0.428 4.550 4.120 0.004 0.000 0.298 10 V C 0.644 176.719 176.094 -0.030 0.000 1.048 10 V CA -0.350 61.886 62.300 -0.106 0.000 0.964 10 V CB 1.585 33.206 31.823 -0.338 0.000 1.004 10 V HN 0.453 nan 8.190 nan 0.000 0.466 11 K N 2.549 122.947 120.400 -0.003 0.000 2.444 11 K HA 0.632 4.954 4.320 0.004 0.000 0.252 11 K C -0.920 175.796 176.600 0.193 0.000 0.993 11 K CA -0.778 55.616 56.287 0.179 0.000 0.847 11 K CB 2.644 35.194 32.500 0.085 0.000 1.340 11 K HN 0.420 nan 8.250 nan 0.000 0.446 12 L N 1.557 122.906 121.223 0.210 0.000 2.456 12 L HA 0.297 4.639 4.340 0.004 0.000 0.257 12 L C 0.856 177.716 176.870 -0.017 0.000 1.162 12 L CA -0.492 54.384 54.840 0.061 0.000 0.808 12 L CB 0.376 42.350 42.059 -0.143 0.000 1.136 12 L HN 0.342 nan 8.230 nan 0.000 0.466 13 K N 1.239 121.607 120.400 -0.054 0.000 2.380 13 K HA 0.132 4.455 4.320 0.004 0.000 0.267 13 K C -2.253 174.323 176.600 -0.039 0.000 0.990 13 K CA -1.424 54.826 56.287 -0.062 0.000 0.946 13 K CB -0.114 32.346 32.500 -0.066 0.000 0.937 13 K HN 0.274 nan 8.250 nan 0.000 0.491 14 P HA -0.136 nan 4.420 nan 0.000 0.260 14 P C 0.545 177.837 177.300 -0.014 0.000 1.172 14 P CA 1.263 64.356 63.100 -0.012 0.000 0.760 14 P CB 0.298 31.994 31.700 -0.006 0.000 0.773 15 G N 2.605 111.400 108.800 -0.007 0.000 2.220 15 G HA2 -0.272 3.690 3.960 0.004 0.000 0.269 15 G HA3 -0.272 3.690 3.960 0.004 0.000 0.269 15 G C 0.228 175.117 174.900 -0.018 0.000 0.977 15 G CA -0.192 44.905 45.100 -0.006 0.000 0.634 15 G HN 0.431 nan 8.290 nan 0.000 0.539 16 M N 1.291 120.867 119.600 -0.040 0.000 2.146 16 M HA 0.397 4.880 4.480 0.004 0.000 0.352 16 M C 0.229 176.464 176.300 -0.110 0.000 1.343 16 M CA -0.628 54.632 55.300 -0.066 0.000 1.115 16 M CB 0.834 33.386 32.600 -0.080 0.000 1.657 16 M HN 0.282 nan 8.290 nan 0.000 0.471 17 D N 1.805 122.152 120.400 -0.087 0.000 2.388 17 D HA 0.541 5.184 4.640 0.004 0.000 0.254 17 D C 0.378 176.530 176.300 -0.246 0.000 1.111 17 D CA -0.073 53.870 54.000 -0.096 0.000 0.993 17 D CB 1.139 41.967 40.800 0.045 0.000 1.118 17 D HN 0.680 nan 8.370 nan 0.000 0.502 18 G N 0.385 108.935 108.800 -0.418 0.000 2.664 18 G HA2 0.310 4.273 3.960 0.004 0.000 0.242 18 G HA3 0.310 4.273 3.960 0.004 0.000 0.242 18 G C -2.211 172.577 174.900 -0.186 0.000 1.225 18 G CA -0.838 43.822 45.100 -0.733 0.000 0.849 18 G HN 0.492 nan 8.290 nan 0.000 0.581 19 P HA 0.280 nan 4.420 nan 0.000 0.279 19 P C -0.903 176.512 177.300 0.191 0.000 1.239 19 P CA -0.234 62.906 63.100 0.067 0.000 0.789 19 P CB 1.276 33.024 31.700 0.080 0.000 0.933 20 K N 1.564 122.064 120.400 0.166 0.000 3.309 20 K HA 0.275 4.598 4.320 0.004 0.000 0.187 20 K C -0.501 176.167 176.600 0.114 0.000 1.085 20 K CA -0.472 55.911 56.287 0.162 0.000 0.867 20 K CB 0.926 33.517 32.500 0.151 0.000 0.846 20 K HN 0.175 nan 8.250 nan 0.000 0.522 21 V N 2.632 122.615 119.914 0.116 0.000 2.555 21 V HA 0.058 4.181 4.120 0.004 0.000 0.286 21 V C 0.514 176.656 176.094 0.081 0.000 1.044 21 V CA -0.541 61.827 62.300 0.113 0.000 1.026 21 V CB 0.414 32.318 31.823 0.135 0.000 0.981 21 V HN 0.436 nan 8.190 nan 0.000 0.480 22 K N 3.436 123.889 120.400 0.089 0.000 2.237 22 K HA 0.429 4.751 4.320 0.004 0.000 0.270 22 K C -0.219 176.376 176.600 -0.008 0.000 1.015 22 K CA -0.712 55.606 56.287 0.052 0.000 0.949 22 K CB 0.783 33.328 32.500 0.075 0.000 0.976 22 K HN 0.497 nan 8.250 nan 0.000 0.472 23 Q N 2.893 122.638 119.800 -0.092 0.000 2.304 23 Q HA 0.085 4.428 4.340 0.004 0.000 0.260 23 Q C -1.117 174.800 176.000 -0.137 0.000 0.965 23 Q CA -0.216 55.426 55.803 -0.269 0.000 0.898 23 Q CB 0.564 29.190 28.738 -0.187 0.000 1.196 23 Q HN 0.596 nan 8.270 nan 0.000 0.402 24 W N 4.752 126.043 121.300 -0.016 0.000 2.237 24 W HA 0.386 5.049 4.660 0.005 0.000 0.335 24 W C -2.109 174.368 176.519 -0.070 0.000 1.230 24 W CA -2.585 54.729 57.345 -0.053 0.000 1.253 24 W CB -0.695 28.711 29.460 -0.090 0.000 1.129 24 W HN 0.550 nan 8.180 nan 0.000 0.590 25 P HA 0.203 nan 4.420 nan 0.000 0.268 25 P C -0.445 176.873 177.300 0.030 0.000 1.205 25 P CA 0.331 63.453 63.100 0.036 0.000 0.771 25 P CB 1.312 33.014 31.700 0.003 0.000 0.858 26 L N 1.648 122.865 121.223 -0.009 0.000 2.303 26 L HA 0.481 4.823 4.340 0.004 0.000 0.266 26 L C 1.209 178.047 176.870 -0.053 0.000 1.011 26 L CA -0.904 53.920 54.840 -0.027 0.000 0.818 26 L CB 1.936 43.969 42.059 -0.044 0.000 1.326 26 L HN 0.380 nan 8.230 nan 0.000 0.435 27 T N -3.356 111.156 114.554 -0.070 0.000 2.904 27 T HA 0.103 4.456 4.350 0.004 0.000 0.290 27 T C 0.843 175.485 174.700 -0.096 0.000 1.018 27 T CA -0.423 61.638 62.100 -0.065 0.000 1.075 27 T CB 1.518 70.359 68.868 -0.044 0.000 0.986 27 T HN 0.778 nan 8.240 nan 0.000 0.523 28 E N 1.001 121.159 120.200 -0.069 0.000 2.065 28 E HA -0.306 4.047 4.350 0.004 0.000 0.201 28 E C 1.883 178.410 176.600 -0.121 0.000 1.016 28 E CA 1.998 58.352 56.400 -0.075 0.000 0.818 28 E CB -0.171 29.503 29.700 -0.042 0.000 0.749 28 E HN 0.939 nan 8.360 nan 0.000 0.453 29 E N 0.371 120.503 120.200 -0.113 0.000 2.065 29 E HA -0.291 4.062 4.350 0.004 0.000 0.201 29 E C 1.995 178.331 176.600 -0.439 0.000 1.016 29 E CA 1.986 58.287 56.400 -0.164 0.000 0.818 29 E CB 0.008 29.689 29.700 -0.031 0.000 0.749 29 E HN 0.178 nan 8.360 nan 0.000 0.453 30 K N -0.088 119.998 120.400 -0.524 0.000 2.148 30 K HA -0.098 4.225 4.320 0.004 0.000 0.204 30 K C 2.239 178.580 176.600 -0.432 0.000 1.050 30 K CA 1.296 57.151 56.287 -0.720 0.000 0.942 30 K CB -0.088 32.122 32.500 -0.482 0.000 0.724 30 K HN 0.296 nan 8.250 nan 0.000 0.446 31 I N 1.315 121.730 120.570 -0.259 0.000 2.252 31 I HA -0.264 3.909 4.170 0.004 0.000 0.245 31 I C 2.171 178.200 176.117 -0.146 0.000 1.102 31 I CA 1.179 62.383 61.300 -0.160 0.000 1.385 31 I CB -0.188 37.751 38.000 -0.102 0.000 1.064 31 I HN 0.115 nan 8.210 nan 0.000 0.414 32 K N 1.127 121.431 120.400 -0.159 0.000 2.032 32 K HA -0.186 4.136 4.320 0.004 0.000 0.209 32 K C 2.293 178.815 176.600 -0.131 0.000 1.048 32 K CA 1.636 57.854 56.287 -0.115 0.000 0.927 32 K CB -0.393 32.049 32.500 -0.096 0.000 0.712 32 K HN 0.303 nan 8.250 nan 0.000 0.441 33 A N 1.977 124.651 122.820 -0.245 0.000 1.859 33 A HA -0.192 4.130 4.320 0.004 0.000 0.217 33 A C 2.264 179.770 177.584 -0.131 0.000 1.198 33 A CA 1.584 53.482 52.037 -0.232 0.000 0.629 33 A CB -0.908 17.747 19.000 -0.574 0.000 0.830 33 A HN 0.198 nan 8.150 nan 0.000 0.446 34 L N -0.499 120.633 121.223 -0.151 0.000 2.131 34 L HA -0.169 4.174 4.340 0.004 0.000 0.210 34 L C 2.504 179.363 176.870 -0.019 0.000 1.092 34 L CA 0.988 55.784 54.840 -0.074 0.000 0.759 34 L CB -0.554 41.468 42.059 -0.062 0.000 0.903 34 L HN 0.270 nan 8.230 nan 0.000 0.435 35 V N -0.324 119.581 119.914 -0.014 0.000 2.343 35 V HA -0.266 3.857 4.120 0.004 0.000 0.247 35 V C 2.391 178.493 176.094 0.012 0.000 1.051 35 V CA 1.728 64.045 62.300 0.028 0.000 1.036 35 V CB -0.421 31.410 31.823 0.013 0.000 0.654 35 V HN 0.450 nan 8.190 nan 0.000 0.451 36 E N -0.091 120.102 120.200 -0.010 0.000 2.031 36 E HA -0.188 4.165 4.350 0.004 0.000 0.193 36 E C 2.247 178.839 176.600 -0.012 0.000 0.994 36 E CA 1.585 57.983 56.400 -0.005 0.000 0.800 36 E CB -0.211 29.488 29.700 -0.001 0.000 0.752 36 E HN 0.529 nan 8.360 nan 0.000 0.447 37 I N 0.803 121.362 120.570 -0.019 0.000 2.151 37 I HA -0.370 3.803 4.170 0.004 0.000 0.243 37 I C 2.543 178.624 176.117 -0.059 0.000 1.080 37 I CA 0.980 62.264 61.300 -0.026 0.000 1.339 37 I CB -0.298 37.688 38.000 -0.023 0.000 1.039 37 I HN 0.272 nan 8.210 nan 0.000 0.409 38 C N 0.017 119.261 119.300 -0.093 0.000 2.435 38 C HA -0.116 4.347 4.460 0.004 0.000 0.279 38 C C 2.977 177.847 174.990 -0.200 0.000 1.321 38 C CA 1.260 60.130 59.018 -0.245 0.000 1.752 38 C CB -1.103 26.419 27.740 -0.363 0.000 1.959 38 C HN 0.524 nan 8.230 nan 0.000 0.500 39 T N 0.580 115.105 114.554 -0.049 0.000 2.746 39 T HA -0.185 4.168 4.350 0.004 0.000 0.267 39 T C 1.744 176.436 174.700 -0.014 0.000 1.039 39 T CA 1.873 63.978 62.100 0.009 0.000 1.142 39 T CB -0.252 68.633 68.868 0.028 0.000 0.866 39 T HN 0.556 nan 8.240 nan 0.000 0.444 40 E N 1.253 121.439 120.200 -0.024 0.000 2.047 40 E HA -0.024 4.328 4.350 0.004 0.000 0.191 40 E C 2.148 178.735 176.600 -0.020 0.000 0.987 40 E CA 1.278 57.669 56.400 -0.016 0.000 0.799 40 E CB -0.389 29.303 29.700 -0.013 0.000 0.752 40 E HN 0.464 nan 8.360 nan 0.000 0.449 41 M N 0.146 119.719 119.600 -0.045 0.000 2.149 41 M HA -0.185 4.298 4.480 0.004 0.000 0.261 41 M C 2.363 178.631 176.300 -0.054 0.000 1.064 41 M CA 1.825 57.102 55.300 -0.038 0.000 1.102 41 M CB -0.350 32.199 32.600 -0.086 0.000 1.369 41 M HN 0.202 nan 8.290 nan 0.000 0.408 42 E N 0.868 121.017 120.200 -0.084 0.000 2.038 42 E HA -0.227 4.125 4.350 0.004 0.000 0.195 42 E C 1.910 178.513 176.600 0.006 0.000 1.000 42 E CA 1.461 57.844 56.400 -0.028 0.000 0.803 42 E CB 0.087 29.811 29.700 0.040 0.000 0.750 42 E HN 0.413 nan 8.360 nan 0.000 0.448 43 K N 0.275 120.679 120.400 0.008 0.000 2.044 43 K HA -0.190 4.132 4.320 0.004 0.000 0.210 43 K C 1.753 178.364 176.600 0.018 0.000 1.049 43 K CA 1.790 58.086 56.287 0.014 0.000 0.927 43 K CB -0.107 32.400 32.500 0.011 0.000 0.713 43 K HN 0.251 nan 8.250 nan 0.000 0.443 44 E N -0.230 119.983 120.200 0.021 0.000 2.485 44 E HA 0.017 4.370 4.350 0.004 0.000 0.194 44 E C 0.652 177.280 176.600 0.045 0.000 1.098 44 E CA 0.265 56.688 56.400 0.038 0.000 0.878 44 E CB 0.124 29.855 29.700 0.052 0.000 0.939 44 E HN 0.478 nan 8.360 nan 0.000 0.503 45 G N 2.341 111.159 108.800 0.030 0.000 2.258 45 G HA2 -0.365 3.598 3.960 0.004 0.000 0.274 45 G HA3 -0.365 3.598 3.960 0.004 0.000 0.274 45 G C 0.791 175.710 174.900 0.032 0.000 1.021 45 G CA 0.948 46.066 45.100 0.029 0.000 0.798 45 G HN 0.314 nan 8.290 nan 0.000 0.507 46 K N -0.682 119.732 120.400 0.023 0.000 2.243 46 K HA 0.305 4.628 4.320 0.004 0.000 0.201 46 K C 1.434 177.976 176.600 -0.096 0.000 1.051 46 K CA 1.304 57.602 56.287 0.018 0.000 0.970 46 K CB 0.233 32.784 32.500 0.086 0.000 0.755 46 K HN 0.816 nan 8.250 nan 0.000 0.465 47 I N -3.258 117.233 120.570 -0.133 0.000 2.994 47 I HA 0.419 4.591 4.170 0.004 0.000 0.306 47 I C -1.310 174.792 176.117 -0.025 0.000 1.195 47 I CA -0.932 60.263 61.300 -0.175 0.000 1.001 47 I CB 2.639 40.410 38.000 -0.381 0.000 1.244 47 I HN -0.311 nan 8.210 nan 0.000 0.437 48 S N 2.295 118.024 115.700 0.048 0.000 2.547 48 S HA 0.454 4.927 4.470 0.004 0.000 0.281 48 S C -0.786 173.865 174.600 0.086 0.000 1.118 48 S CA -0.948 57.300 58.200 0.081 0.000 0.947 48 S CB 1.948 65.161 63.200 0.021 0.000 1.053 48 S HN 0.550 nan 8.310 nan 0.000 0.482 49 K N 2.137 122.548 120.400 0.018 0.000 2.414 49 K HA 0.353 4.675 4.320 0.004 0.000 0.272 49 K C 0.140 176.641 176.600 -0.166 0.000 0.993 49 K CA 0.063 56.216 56.287 -0.224 0.000 0.964 49 K CB 0.222 32.545 32.500 -0.295 0.000 0.925 49 K HN 0.644 nan 8.250 nan 0.000 0.487 50 I N -2.318 118.124 120.570 -0.214 0.000 3.170 50 I HA 0.634 4.806 4.170 0.004 0.000 0.312 50 I C 0.243 176.268 176.117 -0.153 0.000 1.085 50 I CA -1.063 60.147 61.300 -0.151 0.000 0.999 50 I CB 1.873 39.794 38.000 -0.131 0.000 1.233 50 I HN 0.567 nan 8.210 nan 0.000 0.467 51 G N 0.693 109.421 108.800 -0.119 0.000 2.583 51 G HA2 0.538 4.501 3.960 0.004 0.000 0.280 51 G HA3 0.538 4.501 3.960 0.004 0.000 0.280 51 G C -1.899 172.934 174.900 -0.111 0.000 1.376 51 G CA -0.966 44.068 45.100 -0.111 0.000 1.043 51 G HN 0.606 nan 8.290 nan 0.000 0.538 52 P HA -0.010 nan 4.420 nan 0.000 0.227 52 P C 1.300 178.536 177.300 -0.107 0.000 1.161 52 P CA 0.831 63.873 63.100 -0.098 0.000 0.788 52 P CB 0.225 31.875 31.700 -0.083 0.000 0.822 53 E N 0.164 120.303 120.200 -0.101 0.000 2.401 53 E HA -0.147 4.206 4.350 0.004 0.000 0.199 53 E C 0.331 176.843 176.600 -0.146 0.000 1.023 53 E CA 0.603 56.938 56.400 -0.108 0.000 0.859 53 E CB -0.816 28.832 29.700 -0.086 0.000 0.780 53 E HN 0.144 nan 8.360 nan 0.000 0.523 54 N N 1.924 120.534 118.700 -0.151 0.000 2.485 54 N HA 0.106 4.849 4.740 0.004 0.000 0.243 54 N C -1.803 173.572 175.510 -0.225 0.000 0.987 54 N CA -2.024 50.914 53.050 -0.187 0.000 0.940 54 N CB 1.643 40.067 38.487 -0.105 0.000 1.122 54 N HN -0.083 nan 8.380 nan 0.000 0.509 55 P HA 0.027 nan 4.420 nan 0.000 0.235 55 P C -0.152 177.008 177.300 -0.233 0.000 1.177 55 P CA 0.337 63.243 63.100 -0.325 0.000 0.785 55 P CB 0.243 31.712 31.700 -0.384 0.000 0.885 56 Y N 1.048 121.358 120.300 0.016 0.000 2.330 56 Y HA 0.380 4.933 4.550 0.004 0.000 0.341 56 Y C 1.322 177.246 175.900 0.040 0.000 1.278 56 Y CA -0.265 57.862 58.100 0.046 0.000 1.453 56 Y CB 0.032 38.546 38.460 0.089 0.000 1.342 56 Y HN -0.026 nan 8.280 nan 0.000 0.590 57 N N -0.835 118.017 118.700 0.254 0.000 2.928 57 N HA 0.183 4.925 4.740 0.004 0.000 0.247 57 N C -2.048 173.556 175.510 0.157 0.000 1.141 57 N CA -0.304 52.845 53.050 0.166 0.000 0.977 57 N CB 1.725 40.266 38.487 0.090 0.000 1.663 57 N HN 0.634 nan 8.380 nan 0.000 0.509 58 T N 3.233 117.878 114.554 0.151 0.000 2.848 58 T HA 0.520 4.872 4.350 0.004 0.000 0.285 58 T C -2.642 172.042 174.700 -0.026 0.000 0.995 58 T CA -0.876 61.278 62.100 0.089 0.000 0.970 58 T CB 2.180 71.113 68.868 0.108 0.000 0.976 58 T HN 0.362 nan 8.240 nan 0.000 0.441 59 P HA 0.347 nan 4.420 nan 0.000 0.272 59 P C -0.826 176.249 177.300 -0.376 0.000 1.230 59 P CA -0.311 62.543 63.100 -0.410 0.000 0.788 59 P CB 1.060 32.362 31.700 -0.662 0.000 0.949 60 V N 3.235 122.870 119.914 -0.464 0.000 3.114 60 V HA 0.821 4.943 4.120 0.004 0.000 0.308 60 V C -1.024 175.045 176.094 -0.042 0.000 1.168 60 V CA -0.701 61.469 62.300 -0.217 0.000 1.015 60 V CB 1.786 33.443 31.823 -0.276 0.000 1.050 60 V HN 0.713 nan 8.190 nan 0.000 0.433 61 F N 2.343 122.148 119.950 -0.241 0.000 3.052 61 F HA 0.968 5.498 4.527 0.005 0.000 0.323 61 F C -0.744 175.022 175.800 -0.056 0.000 1.178 61 F CA -0.678 57.249 58.000 -0.121 0.000 0.892 61 F CB 1.156 40.192 39.000 0.060 0.000 1.416 61 F HN 0.767 nan 8.300 nan 0.000 0.488 62 A N 1.198 124.013 122.820 -0.009 0.000 2.365 62 A HA 0.906 5.229 4.320 0.004 0.000 0.318 62 A C -0.799 176.951 177.584 0.278 0.000 1.091 62 A CA -0.628 51.409 52.037 0.000 0.000 0.763 62 A CB 1.293 20.222 19.000 -0.118 0.000 1.248 62 A HN 1.167 nan 8.150 nan 0.000 0.442 63 I N -2.022 118.713 120.570 0.275 0.000 3.567 63 I HA 0.761 4.934 4.170 0.004 0.000 0.302 63 I C -0.914 175.236 176.117 0.054 0.000 1.158 63 I CA -1.225 60.204 61.300 0.215 0.000 1.027 63 I CB 1.734 39.785 38.000 0.085 0.000 1.363 63 I HN 0.377 nan 8.210 nan 0.000 0.480 70 K N 0.359 120.658 120.400 -0.169 0.000 2.331 70 K HA 0.656 4.979 4.320 0.004 0.000 0.238 70 K C -1.001 175.479 176.600 -0.199 0.000 1.058 70 K CA -1.065 55.141 56.287 -0.136 0.000 0.871 70 K CB 1.727 34.215 32.500 -0.021 0.000 1.292 70 K HN 0.437 nan 8.250 nan 0.000 0.470 71 W N 1.268 122.545 121.300 -0.038 0.000 2.376 71 W HA 0.386 5.049 4.660 0.004 0.000 0.322 71 W C 0.426 176.908 176.519 -0.062 0.000 1.160 71 W CA -0.261 57.056 57.345 -0.047 0.000 1.218 71 W CB 0.894 30.328 29.460 -0.042 0.000 1.205 71 W HN 0.295 nan 8.180 nan 0.000 0.559 72 R N 2.821 123.439 120.500 0.195 0.000 2.711 72 R HA 0.405 4.748 4.340 0.004 0.000 0.284 72 R C -0.665 175.650 176.300 0.025 0.000 0.968 72 R CA -0.918 55.220 56.100 0.064 0.000 0.924 72 R CB 1.411 31.712 30.300 0.001 0.000 1.162 72 R HN 0.502 nan 8.270 nan 0.000 0.465 73 K N 3.141 123.523 120.400 -0.030 0.000 2.118 73 K HA 0.332 4.654 4.320 0.004 0.000 0.267 73 K C -1.501 174.985 176.600 -0.190 0.000 0.991 73 K CA -0.657 55.559 56.287 -0.119 0.000 0.916 73 K CB 0.945 33.386 32.500 -0.099 0.000 1.041 73 K HN 0.321 nan 8.250 nan 0.000 0.455 74 L N 4.492 125.475 121.223 -0.401 0.000 2.476 74 L HA 0.367 4.710 4.340 0.004 0.000 0.269 74 L C -1.741 174.851 176.870 -0.463 0.000 0.965 74 L CA -0.568 53.988 54.840 -0.474 0.000 0.845 74 L CB 1.852 43.436 42.059 -0.792 0.000 1.259 74 L HN 0.370 nan 8.230 nan 0.000 0.403 75 V N 3.667 123.412 119.914 -0.280 0.000 2.435 75 V HA 0.359 4.482 4.120 0.004 0.000 0.290 75 V C -0.354 175.594 176.094 -0.244 0.000 1.030 75 V CA -0.594 61.466 62.300 -0.401 0.000 0.881 75 V CB 1.647 32.956 31.823 -0.856 0.000 0.983 75 V HN 0.745 nan 8.190 nan 0.000 0.445 76 D N 3.556 123.933 120.400 -0.039 0.000 2.558 76 D HA 0.176 4.819 4.640 0.004 0.000 0.221 76 D C 0.628 176.957 176.300 0.050 0.000 1.143 76 D CA -0.050 54.054 54.000 0.173 0.000 1.010 76 D CB -0.168 40.885 40.800 0.422 0.000 1.068 76 D HN 0.481 nan 8.370 nan 0.000 0.511 77 F N 1.127 121.194 119.950 0.195 0.000 2.802 77 F HA 0.106 4.636 4.527 0.005 0.000 0.300 77 F C 2.269 178.164 175.800 0.158 0.000 1.168 77 F CA -0.331 57.770 58.000 0.169 0.000 1.433 77 F CB 0.186 39.303 39.000 0.195 0.000 1.115 77 F HN 0.160 nan 8.300 nan 0.000 0.582 78 R N 0.532 121.199 120.500 0.279 0.000 2.159 78 R HA -0.243 4.099 4.340 0.004 0.000 0.252 78 R C 2.037 178.422 176.300 0.141 0.000 1.144 78 R CA 1.927 58.125 56.100 0.163 0.000 0.961 78 R CB -0.327 29.996 30.300 0.038 0.000 0.877 78 R HN 0.260 nan 8.270 nan 0.000 0.444 79 E N 0.357 120.646 120.200 0.148 0.000 2.072 79 E HA -0.165 4.188 4.350 0.004 0.000 0.191 79 E C 1.976 178.650 176.600 0.124 0.000 0.985 79 E CA 0.789 57.257 56.400 0.113 0.000 0.801 79 E CB -0.252 29.515 29.700 0.111 0.000 0.750 79 E HN 0.185 nan 8.360 nan 0.000 0.452 80 L N 1.834 123.181 121.223 0.206 0.000 2.093 80 L HA -0.092 4.251 4.340 0.004 0.000 0.208 80 L C 1.522 178.533 176.870 0.235 0.000 1.085 80 L CA 1.500 56.455 54.840 0.192 0.000 0.755 80 L CB -0.512 41.701 42.059 0.256 0.000 0.904 80 L HN -0.040 nan 8.230 nan 0.000 0.435 81 N N 0.296 119.149 118.700 0.256 0.000 2.120 81 N HA -0.185 4.558 4.740 0.004 0.000 0.188 81 N C 1.726 177.286 175.510 0.083 0.000 1.024 81 N CA 1.565 54.720 53.050 0.175 0.000 0.852 81 N CB -0.234 38.339 38.487 0.142 0.000 1.003 81 N HN 0.446 nan 8.380 nan 0.000 0.424 82 K N 0.765 121.205 120.400 0.067 0.000 2.063 82 K HA -0.032 4.291 4.320 0.004 0.000 0.208 82 K C 1.752 178.353 176.600 0.002 0.000 1.048 82 K CA 1.054 57.353 56.287 0.021 0.000 0.928 82 K CB -0.064 32.444 32.500 0.014 0.000 0.713 82 K HN 0.245 nan 8.250 nan 0.000 0.442 83 R N 0.534 121.041 120.500 0.013 0.000 2.313 83 R HA 0.057 4.400 4.340 0.004 0.000 0.199 83 R C 0.256 176.553 176.300 -0.005 0.000 0.958 83 R CA 0.374 56.458 56.100 -0.026 0.000 1.047 83 R CB 0.031 30.286 30.300 -0.075 0.000 0.955 83 R HN 0.011 nan 8.270 nan 0.000 0.481 84 T N 2.727 117.316 114.554 0.059 0.000 2.856 84 T HA 0.064 4.416 4.350 0.004 0.000 0.292 84 T C 0.275 174.891 174.700 -0.140 0.000 0.980 84 T CA -0.559 61.597 62.100 0.094 0.000 1.091 84 T CB 1.339 70.356 68.868 0.248 0.000 0.936 84 T HN 0.247 nan 8.240 nan 0.000 0.503 85 Q N 2.408 122.062 119.800 -0.242 0.000 2.616 85 Q HA 0.050 4.392 4.340 0.004 0.000 0.269 85 Q C -0.745 174.788 176.000 -0.778 0.000 1.148 85 Q CA -0.121 55.417 55.803 -0.441 0.000 1.003 85 Q CB 0.377 28.824 28.738 -0.486 0.000 1.322 85 Q HN 0.413 nan 8.270 nan 0.000 0.518 86 D N -0.146 119.825 120.400 -0.714 0.000 2.340 86 D HA 0.465 5.108 4.640 0.004 0.000 0.251 86 D C -0.910 174.615 176.300 -1.291 0.000 1.080 86 D CA -0.159 53.398 54.000 -0.738 0.000 0.971 86 D CB 0.578 41.202 40.800 -0.294 0.000 1.137 86 D HN 0.361 nan 8.370 nan 0.000 0.475 87 F N -0.910 118.713 119.950 -0.545 0.000 2.611 87 F HA 0.504 5.034 4.527 0.004 0.000 0.324 87 F C 0.018 175.626 175.800 -0.319 0.000 1.061 87 F CA -0.973 56.575 58.000 -0.752 0.000 0.954 87 F CB 0.907 39.625 39.000 -0.470 0.000 1.301 87 F HN 0.297 nan 8.300 nan 0.000 0.482 96 H N 1.835 120.947 119.070 0.070 0.000 2.519 96 H HA 0.547 5.106 4.556 0.004 0.000 0.316 96 H C -2.091 173.254 175.328 0.029 0.000 1.065 96 H CA -1.347 54.732 56.048 0.051 0.000 1.264 96 H CB 1.004 30.796 29.762 0.051 0.000 1.413 96 H HN 0.035 nan 8.280 nan 0.000 0.465 97 P HA 0.170 nan 4.420 nan 0.000 0.273 97 P C 0.056 177.068 177.300 -0.479 0.000 1.428 97 P CA -0.105 62.785 63.100 -0.349 0.000 0.995 97 P CB 0.718 32.276 31.700 -0.237 0.000 1.286 98 A N 3.207 125.882 122.820 -0.242 0.000 2.259 98 A HA -0.010 4.313 4.320 0.004 0.000 0.212 98 A C 2.023 179.537 177.584 -0.116 0.000 1.178 98 A CA 1.460 53.427 52.037 -0.116 0.000 0.734 98 A CB -0.832 18.173 19.000 0.008 0.000 0.774 98 A HN 0.538 nan 8.150 nan 0.000 0.481 99 G N -1.147 107.573 108.800 -0.133 0.000 2.985 99 G HA2 0.171 4.134 3.960 0.004 0.000 0.209 99 G HA3 0.171 4.134 3.960 0.004 0.000 0.209 99 G C 1.179 176.009 174.900 -0.116 0.000 1.165 99 G CA 0.598 45.638 45.100 -0.099 0.000 0.776 99 G HN 0.408 nan 8.290 nan 0.000 0.541 100 L N 1.607 122.734 121.223 -0.160 0.000 2.027 100 L HA 0.049 4.392 4.340 0.004 0.000 0.206 100 L C 2.834 179.609 176.870 -0.159 0.000 1.074 100 L CA 2.127 56.881 54.840 -0.143 0.000 0.745 100 L CB -0.408 41.552 42.059 -0.164 0.000 0.898 100 L HN 0.358 nan 8.230 nan 0.000 0.433 101 K N -0.929 119.371 120.400 -0.167 0.000 2.360 101 K HA -0.168 4.155 4.320 0.004 0.000 0.201 101 K C 1.707 178.176 176.600 -0.218 0.000 1.046 101 K CA 1.417 57.576 56.287 -0.213 0.000 0.945 101 K CB -0.315 32.077 32.500 -0.179 0.000 0.750 101 K HN 0.348 nan 8.250 nan 0.000 0.464 102 K N 0.849 121.155 120.400 -0.157 0.000 2.242 102 K HA 0.078 4.400 4.320 0.004 0.000 0.200 102 K C 0.175 176.694 176.600 -0.135 0.000 1.050 102 K CA 0.038 56.249 56.287 -0.128 0.000 0.981 102 K CB 0.190 32.641 32.500 -0.082 0.000 0.795 102 K HN -0.036 nan 8.250 nan 0.000 0.477 103 K N 2.090 122.407 120.400 -0.137 0.000 2.527 103 K HA -0.062 4.260 4.320 0.004 0.000 0.278 103 K C 0.800 177.300 176.600 -0.166 0.000 0.981 103 K CA 0.590 56.801 56.287 -0.127 0.000 1.009 103 K CB 0.403 32.838 32.500 -0.109 0.000 0.895 103 K HN 0.086 nan 8.250 nan 0.000 0.493 104 K N 0.705 121.024 120.400 -0.135 0.000 2.147 104 K HA -0.054 4.268 4.320 0.004 0.000 0.205 104 K C 0.230 176.712 176.600 -0.196 0.000 1.049 104 K CA 1.030 57.240 56.287 -0.128 0.000 0.936 104 K CB 0.131 32.584 32.500 -0.079 0.000 0.722 104 K HN 0.388 nan 8.250 nan 0.000 0.446 105 S N -0.986 114.537 115.700 -0.296 0.000 2.536 105 S HA 0.617 5.090 4.470 0.004 0.000 0.271 105 S C -1.546 172.820 174.600 -0.389 0.000 1.134 105 S CA -0.989 56.919 58.200 -0.486 0.000 0.897 105 S CB 2.267 65.055 63.200 -0.687 0.000 1.094 105 S HN 0.260 nan 8.310 nan 0.000 0.473 106 A N 1.738 124.393 122.820 -0.275 0.000 2.449 106 A HA 0.862 5.184 4.320 0.004 0.000 0.302 106 A C -0.634 177.000 177.584 0.084 0.000 1.048 106 A CA -0.649 51.378 52.037 -0.017 0.000 0.708 106 A CB 1.582 20.595 19.000 0.022 0.000 1.274 106 A HN 0.561 nan 8.150 nan 0.000 0.410 107 T N 1.341 116.000 114.554 0.176 0.000 2.829 107 T HA 0.554 4.907 4.350 0.004 0.000 0.280 107 T C -0.388 174.317 174.700 0.008 0.000 0.999 107 T CA -0.326 61.843 62.100 0.115 0.000 0.983 107 T CB 1.394 70.329 68.868 0.111 0.000 0.968 107 T HN 0.557 nan 8.240 nan 0.000 0.446 108 V N 4.507 124.389 119.914 -0.053 0.000 2.481 108 V HA 0.545 4.668 4.120 0.004 0.000 0.286 108 V C -0.286 175.693 176.094 -0.193 0.000 1.042 108 V CA -0.731 61.411 62.300 -0.262 0.000 0.928 108 V CB 0.979 32.661 31.823 -0.235 0.000 0.986 108 V HN 0.669 nan 8.190 nan 0.000 0.462 109 L N 3.109 124.192 121.223 -0.234 0.000 2.385 109 L HA 0.527 4.870 4.340 0.004 0.000 0.273 109 L C -0.642 176.150 176.870 -0.131 0.000 0.990 109 L CA -0.598 54.150 54.840 -0.153 0.000 0.821 109 L CB 2.178 44.150 42.059 -0.146 0.000 1.279 109 L HN 0.504 nan 8.230 nan 0.000 0.412 110 D N 2.455 122.797 120.400 -0.098 0.000 2.422 110 D HA 0.170 4.813 4.640 0.004 0.000 0.227 110 D C 0.447 176.694 176.300 -0.088 0.000 1.190 110 D CA -0.133 53.825 54.000 -0.070 0.000 0.905 110 D CB 1.413 42.178 40.800 -0.059 0.000 1.034 110 D HN 0.307 nan 8.370 nan 0.000 0.507 111 V N 2.213 122.066 119.914 -0.101 0.000 3.110 111 V HA 0.438 4.560 4.120 0.004 0.000 0.368 111 V C 1.544 177.457 176.094 -0.302 0.000 1.332 111 V CA 0.183 62.373 62.300 -0.184 0.000 1.287 111 V CB 0.322 32.033 31.823 -0.186 0.000 1.277 111 V HN 0.380 nan 8.190 nan 0.000 0.502 112 G N 1.025 109.743 108.800 -0.137 0.000 2.408 112 G HA2 -0.181 3.782 3.960 0.004 0.000 0.217 112 G HA3 -0.181 3.782 3.960 0.004 0.000 0.217 112 G C 0.873 175.766 174.900 -0.011 0.000 1.150 112 G CA 1.031 46.120 45.100 -0.018 0.000 0.776 112 G HN 0.576 nan 8.290 nan 0.000 0.542 113 D N 0.883 121.214 120.400 -0.114 0.000 2.311 113 D HA 0.040 4.683 4.640 0.004 0.000 0.212 113 D C 2.619 178.872 176.300 -0.077 0.000 0.972 113 D CA 0.888 54.771 54.000 -0.196 0.000 0.887 113 D CB -0.084 40.542 40.800 -0.289 0.000 0.915 113 D HN 0.337 nan 8.370 nan 0.000 0.497 114 A N 0.301 122.897 122.820 -0.374 0.000 1.892 114 A HA -0.257 4.065 4.320 0.004 0.000 0.218 114 A C 1.629 178.842 177.584 -0.618 0.000 1.188 114 A CA 1.328 52.979 52.037 -0.643 0.000 0.631 114 A CB -1.111 17.177 19.000 -1.186 0.000 0.822 114 A HN 0.321 nan 8.150 nan 0.000 0.447 115 Y N -1.243 118.891 120.300 -0.277 0.000 2.333 115 Y HA -0.109 4.444 4.550 0.004 0.000 0.290 115 Y C 1.939 177.832 175.900 -0.011 0.000 1.144 115 Y CA 0.549 58.533 58.100 -0.194 0.000 1.228 115 Y CB -1.093 37.260 38.460 -0.178 0.000 0.985 115 Y HN 0.301 nan 8.280 nan 0.000 0.542 116 F N 0.269 120.277 119.950 0.096 0.000 2.346 116 F HA -0.246 4.283 4.527 0.004 0.000 0.301 116 F C 2.467 178.334 175.800 0.112 0.000 1.070 116 F CA 1.236 59.310 58.000 0.123 0.000 1.407 116 F CB -0.954 38.098 39.000 0.088 0.000 1.072 116 F HN 0.133 nan 8.300 nan 0.000 0.543 117 S N -1.105 114.751 115.700 0.259 0.000 2.388 117 S HA 0.037 4.510 4.470 0.004 0.000 0.223 117 S C 0.806 175.522 174.600 0.193 0.000 1.034 117 S CA 0.057 58.385 58.200 0.213 0.000 0.963 117 S CB -0.896 62.438 63.200 0.223 0.000 0.827 117 S HN -0.048 nan 8.310 nan 0.000 0.481 118 V N 5.593 125.636 119.914 0.216 0.000 2.572 118 V HA 0.292 4.414 4.120 0.004 0.000 0.291 118 V C -1.954 174.223 176.094 0.139 0.000 1.039 118 V CA -1.705 60.714 62.300 0.199 0.000 1.055 118 V CB 0.354 32.338 31.823 0.267 0.000 0.969 118 V HN 0.381 nan 8.190 nan 0.000 0.482 119 P HA 0.347 nan 4.420 nan 0.000 0.279 119 P C -0.915 176.431 177.300 0.077 0.000 1.252 119 P CA -0.587 62.566 63.100 0.088 0.000 0.811 119 P CB 1.709 33.455 31.700 0.078 0.000 1.035 120 L N 1.589 122.848 121.223 0.060 0.000 2.325 120 L HA 0.452 4.794 4.340 0.004 0.000 0.278 120 L C -0.046 176.856 176.870 0.053 0.000 1.023 120 L CA -0.605 54.261 54.840 0.043 0.000 0.811 120 L CB 0.776 42.832 42.059 -0.004 0.000 1.249 120 L HN 0.224 nan 8.230 nan 0.000 0.431 121 D N 2.157 122.594 120.400 0.062 0.000 2.586 121 D HA -0.103 4.540 4.640 0.004 0.000 0.234 121 D C 1.082 177.434 176.300 0.085 0.000 1.132 121 D CA 0.957 55.004 54.000 0.079 0.000 0.860 121 D CB 0.922 41.782 40.800 0.100 0.000 1.159 121 D HN 0.751 nan 8.370 nan 0.000 0.490 122 E N 2.358 122.593 120.200 0.058 0.000 2.153 122 E HA -0.207 4.146 4.350 0.004 0.000 0.194 122 E C 0.756 177.364 176.600 0.015 0.000 0.988 122 E CA 0.941 57.360 56.400 0.032 0.000 0.811 122 E CB -0.011 29.703 29.700 0.022 0.000 0.746 122 E HN 0.464 nan 8.360 nan 0.000 0.466 123 D N -0.090 120.337 120.400 0.045 0.000 2.264 123 D HA -0.100 4.542 4.640 0.004 0.000 0.208 123 D C 1.248 177.544 176.300 -0.007 0.000 0.966 123 D CA 0.768 54.784 54.000 0.027 0.000 0.864 123 D CB -0.067 40.780 40.800 0.079 0.000 0.933 123 D HN 0.232 nan 8.370 nan 0.000 0.499 124 F N 1.359 121.250 119.950 -0.099 0.000 2.619 124 F HA 0.134 4.663 4.527 0.004 0.000 0.293 124 F C 2.155 177.798 175.800 -0.261 0.000 1.119 124 F CA 0.039 57.974 58.000 -0.109 0.000 1.445 124 F CB 0.223 39.236 39.000 0.020 0.000 1.119 124 F HN -0.287 nan 8.300 nan 0.000 0.573 125 R N 1.095 121.535 120.500 -0.099 0.000 2.119 125 R HA -0.239 4.104 4.340 0.004 0.000 0.246 125 R C 2.213 178.383 176.300 -0.216 0.000 1.146 125 R CA 2.119 58.149 56.100 -0.118 0.000 0.962 125 R CB -0.608 29.671 30.300 -0.036 0.000 0.863 125 R HN 0.374 nan 8.270 nan 0.000 0.442 126 K N -0.113 120.076 120.400 -0.352 0.000 2.160 126 K HA -0.209 4.114 4.320 0.004 0.000 0.206 126 K C 1.358 177.845 176.600 -0.187 0.000 1.047 126 K CA 1.783 57.916 56.287 -0.257 0.000 0.930 126 K CB -0.447 31.899 32.500 -0.256 0.000 0.720 126 K HN 0.229 nan 8.250 nan 0.000 0.450 127 Y N 2.560 122.668 120.300 -0.321 0.000 2.439 127 Y HA -0.074 4.479 4.550 0.004 0.000 0.292 127 Y C 2.484 178.270 175.900 -0.190 0.000 1.130 127 Y CA 1.199 59.012 58.100 -0.478 0.000 1.254 127 Y CB -0.912 36.994 38.460 -0.923 0.000 1.000 127 Y HN 0.328 nan 8.280 nan 0.000 0.554 128 T N -2.066 112.498 114.554 0.016 0.000 3.194 128 T HA 0.370 4.722 4.350 0.004 0.000 0.251 128 T C 0.921 175.885 174.700 0.440 0.000 1.132 128 T CA 0.110 62.354 62.100 0.240 0.000 1.028 128 T CB -0.717 68.242 68.868 0.152 0.000 0.976 128 T HN 0.232 nan 8.240 nan 0.000 0.535 129 A N 1.932 124.912 122.820 0.267 0.000 2.545 129 A HA 0.500 4.822 4.320 0.004 0.000 0.253 129 A C 0.041 177.778 177.584 0.256 0.000 1.074 129 A CA -0.476 51.675 52.037 0.189 0.000 0.760 129 A CB -0.834 18.235 19.000 0.114 0.000 1.005 129 A HN 0.728 nan 8.150 nan 0.000 0.506 130 F N 0.319 120.341 119.950 0.121 0.000 2.631 130 F HA 0.900 5.430 4.527 0.004 0.000 0.328 130 F C -0.146 175.675 175.800 0.035 0.000 1.067 130 F CA -0.897 57.136 58.000 0.056 0.000 0.969 130 F CB 1.453 40.475 39.000 0.037 0.000 1.332 130 F HN 0.284 nan 8.300 nan 0.000 0.490 131 T N 1.995 116.657 114.554 0.180 0.000 2.886 131 T HA 0.558 4.910 4.350 0.004 0.000 0.292 131 T C -0.721 174.041 174.700 0.104 0.000 1.012 131 T CA -0.459 61.663 62.100 0.037 0.000 0.982 131 T CB 1.639 70.488 68.868 -0.031 0.000 1.018 131 T HN 0.562 nan 8.240 nan 0.000 0.451 132 I N 5.298 125.911 120.570 0.071 0.000 2.307 132 I HA 0.298 4.471 4.170 0.004 0.000 0.289 132 I C -1.853 174.258 176.117 -0.010 0.000 1.021 132 I CA -2.332 59.005 61.300 0.062 0.000 1.224 132 I CB 1.371 39.434 38.000 0.104 0.000 1.376 132 I HN 0.335 nan 8.210 nan 0.000 0.470 133 P HA 0.075 nan 4.420 nan 0.000 0.273 133 P C -0.669 176.608 177.300 -0.039 0.000 1.250 133 P CA -0.273 62.802 63.100 -0.041 0.000 0.793 133 P CB 0.902 32.574 31.700 -0.047 0.000 1.011 134 S N 0.077 115.754 115.700 -0.038 0.000 2.521 134 S HA 0.441 4.914 4.470 0.004 0.000 0.295 134 S C 0.243 174.823 174.600 -0.033 0.000 1.098 134 S CA -0.968 57.210 58.200 -0.036 0.000 0.999 134 S CB 0.545 63.723 63.200 -0.038 0.000 1.034 134 S HN 0.215 nan 8.310 nan 0.000 0.483 135 I N 3.080 123.631 120.570 -0.032 0.000 2.845 135 I HA 0.016 4.188 4.170 0.004 0.000 0.296 135 I C 1.420 177.523 176.117 -0.023 0.000 1.216 135 I CA 0.685 61.969 61.300 -0.027 0.000 1.438 135 I CB -0.966 37.019 38.000 -0.026 0.000 1.342 135 I HN 1.117 nan 8.210 nan 0.000 0.577 136 N N 4.759 123.446 118.700 -0.021 0.000 2.681 136 N HA -0.284 4.458 4.740 0.004 0.000 0.250 136 N C 0.307 175.805 175.510 -0.019 0.000 1.133 136 N CA 1.200 54.239 53.050 -0.018 0.000 0.732 136 N CB -0.966 37.512 38.487 -0.015 0.000 1.107 136 N HN 0.788 nan 8.380 nan 0.000 0.559 137 N N -1.068 117.619 118.700 -0.022 0.000 2.708 137 N HA -0.225 4.518 4.740 0.004 0.000 0.249 137 N C 0.248 175.744 175.510 -0.024 0.000 1.097 137 N CA 1.333 54.368 53.050 -0.023 0.000 0.710 137 N CB -1.019 37.456 38.487 -0.020 0.000 1.032 137 N HN 0.726 nan 8.380 nan 0.000 0.551 138 E N -0.672 119.513 120.200 -0.024 0.000 2.216 138 E HA -0.040 4.312 4.350 0.004 0.000 0.192 138 E C 0.953 177.536 176.600 -0.028 0.000 0.988 138 E CA 1.210 57.596 56.400 -0.024 0.000 0.834 138 E CB 0.237 29.924 29.700 -0.022 0.000 0.772 138 E HN 0.640 nan 8.360 nan 0.000 0.479 139 T N -1.488 113.047 114.554 -0.032 0.000 2.864 139 T HA 0.397 4.750 4.350 0.004 0.000 0.299 139 T C -2.827 171.846 174.700 -0.045 0.000 1.166 139 T CA -2.042 60.035 62.100 -0.039 0.000 1.007 139 T CB 2.105 70.949 68.868 -0.040 0.000 1.219 139 T HN -0.257 nan 8.240 nan 0.000 0.506 140 P HA 0.362 nan 4.420 nan 0.000 0.274 140 P C 0.620 177.877 177.300 -0.072 0.000 1.256 140 P CA -0.135 62.929 63.100 -0.062 0.000 0.795 140 P CB 0.181 31.840 31.700 -0.069 0.000 1.038 141 G N 0.177 108.930 108.800 -0.077 0.000 2.684 141 G HA2 0.384 4.347 3.960 0.004 0.000 0.255 141 G HA3 0.384 4.347 3.960 0.004 0.000 0.255 141 G C -0.247 174.575 174.900 -0.131 0.000 1.219 141 G CA -0.731 44.317 45.100 -0.086 0.000 0.901 141 G HN 0.445 nan 8.290 nan 0.000 0.548 142 I N 1.103 121.582 120.570 -0.151 0.000 2.330 142 I HA 0.291 4.464 4.170 0.004 0.000 0.286 142 I C 0.170 176.043 176.117 -0.408 0.000 1.025 142 I CA -0.567 60.564 61.300 -0.282 0.000 1.197 142 I CB 1.110 38.978 38.000 -0.220 0.000 1.358 142 I HN 0.183 nan 8.210 nan 0.000 0.467 143 R N 5.818 126.036 120.500 -0.470 0.000 2.297 143 R HA 0.569 4.912 4.340 0.004 0.000 0.308 143 R C -1.304 174.580 176.300 -0.693 0.000 1.029 143 R CA -0.549 55.268 56.100 -0.472 0.000 0.929 143 R CB 1.427 31.551 30.300 -0.294 0.000 1.046 143 R HN 0.425 nan 8.270 nan 0.000 0.461 144 Y N -0.006 119.908 120.300 -0.643 0.000 2.638 144 Y HA 0.280 4.833 4.550 0.004 0.000 0.339 144 Y C 0.138 175.695 175.900 -0.570 0.000 1.084 144 Y CA -0.884 56.831 58.100 -0.642 0.000 1.068 144 Y CB 2.089 40.024 38.460 -0.875 0.000 1.294 144 Y HN 0.497 nan 8.280 nan 0.000 0.480 145 Q N -0.634 119.122 119.800 -0.073 0.000 2.565 145 Q HA 0.553 4.895 4.340 0.004 0.000 0.294 145 Q C -2.180 173.903 176.000 0.138 0.000 1.005 145 Q CA -1.136 54.722 55.803 0.092 0.000 0.771 145 Q CB 2.195 30.959 28.738 0.044 0.000 1.486 145 Q HN 0.594 nan 8.270 nan 0.000 0.422 146 Y N 0.800 121.160 120.300 0.100 0.000 2.335 146 Y HA 0.325 4.878 4.550 0.004 0.000 0.323 146 Y C 0.862 176.759 175.900 -0.005 0.000 1.224 146 Y CA -0.108 58.023 58.100 0.051 0.000 1.241 146 Y CB 1.231 39.695 38.460 0.007 0.000 1.235 146 Y HN 0.712 nan 8.280 nan 0.000 0.492 147 N N 0.187 118.979 118.700 0.153 0.000 2.463 147 N HA 0.052 4.795 4.740 0.004 0.000 0.183 147 N C -0.196 175.371 175.510 0.095 0.000 1.064 147 N CA 0.561 53.664 53.050 0.089 0.000 0.879 147 N CB 0.596 39.116 38.487 0.055 0.000 1.148 147 N HN 0.383 nan 8.380 nan 0.000 0.451 148 V N -0.852 119.139 119.914 0.129 0.000 3.193 148 V HA 0.496 4.619 4.120 0.004 0.000 0.320 148 V C 0.448 176.552 176.094 0.017 0.000 1.112 148 V CA -1.106 61.243 62.300 0.081 0.000 1.026 148 V CB 1.155 33.012 31.823 0.057 0.000 1.128 148 V HN -0.090 nan 8.190 nan 0.000 0.452 149 L N 3.414 124.624 121.223 -0.022 0.000 2.559 149 L HA 0.285 4.628 4.340 0.004 0.000 0.274 149 L C -1.952 174.739 176.870 -0.298 0.000 1.205 149 L CA -0.970 53.819 54.840 -0.086 0.000 0.907 149 L CB 0.324 42.396 42.059 0.021 0.000 1.153 149 L HN 0.581 nan 8.230 nan 0.000 0.490 150 P HA 0.184 nan 4.420 nan 0.000 0.281 150 P C -1.348 175.797 177.300 -0.259 0.000 1.264 150 P CA -0.785 61.879 63.100 -0.726 0.000 0.824 150 P CB 0.989 31.907 31.700 -1.303 0.000 1.092 151 Q N -0.252 119.549 119.800 0.001 0.000 2.293 151 Q HA 0.446 4.788 4.340 0.004 0.000 0.251 151 Q C 1.012 177.179 176.000 0.278 0.000 0.930 151 Q CA 0.092 56.027 55.803 0.221 0.000 0.893 151 Q CB 0.464 29.414 28.738 0.354 0.000 1.215 151 Q HN 0.872 nan 8.270 nan 0.000 0.425 152 G N 1.369 110.321 108.800 0.254 0.000 2.199 152 G HA2 -0.260 3.703 3.960 0.004 0.000 0.254 152 G HA3 -0.260 3.703 3.960 0.004 0.000 0.254 152 G C -0.656 174.476 174.900 0.387 0.000 0.982 152 G CA -0.019 45.296 45.100 0.358 0.000 0.632 152 G HN 0.663 nan 8.290 nan 0.000 0.529 153 W N 2.137 123.379 121.300 -0.097 0.000 2.351 153 W HA 0.661 5.323 4.660 0.004 0.000 0.311 153 W C 1.235 177.592 176.519 -0.269 0.000 1.168 153 W CA -0.799 56.334 57.345 -0.353 0.000 1.200 153 W CB 1.009 30.012 29.460 -0.762 0.000 1.221 153 W HN 0.092 nan 8.180 nan 0.000 0.519 154 K N 3.173 123.208 120.400 -0.608 0.000 2.044 154 K HA -0.185 4.138 4.320 0.004 0.000 0.210 154 K C 1.951 177.934 176.600 -1.029 0.000 1.049 154 K CA 2.291 58.205 56.287 -0.622 0.000 0.927 154 K CB -0.691 31.601 32.500 -0.346 0.000 0.713 154 K HN 0.776 nan 8.250 nan 0.000 0.443 155 G N -0.164 107.383 108.800 -2.089 0.000 2.448 155 G HA2 -0.211 3.752 3.960 0.004 0.000 0.219 155 G HA3 -0.211 3.752 3.960 0.004 0.000 0.219 155 G C 1.399 175.341 174.900 -1.596 0.000 1.127 155 G CA 0.934 44.686 45.100 -2.246 0.000 0.766 155 G HN 0.336 nan 8.290 nan 0.000 0.552 156 S N 1.630 116.606 115.700 -1.207 0.000 2.351 156 S HA -0.092 4.380 4.470 0.004 0.000 0.220 156 S C 0.412 174.592 174.600 -0.700 0.000 1.035 156 S CA 1.637 59.345 58.200 -0.819 0.000 1.031 156 S CB -0.926 61.581 63.200 -1.156 0.000 0.928 156 S HN 0.419 nan 8.310 nan 0.000 0.433 157 P HA -0.078 nan 4.420 nan 0.000 0.218 157 P C 1.283 178.484 177.300 -0.163 0.000 1.148 157 P CA 1.576 64.630 63.100 -0.076 0.000 0.822 157 P CB -0.109 31.541 31.700 -0.084 0.000 0.784 158 A N 0.868 123.388 122.820 -0.499 0.000 1.851 158 A HA -0.174 4.149 4.320 0.004 0.000 0.216 158 A C 2.337 179.606 177.584 -0.526 0.000 1.195 158 A CA 1.874 53.510 52.037 -0.669 0.000 0.622 158 A CB -1.460 16.622 19.000 -1.529 0.000 0.831 158 A HN 0.017 nan 8.150 nan 0.000 0.444 159 I N -1.371 118.863 120.570 -0.561 0.000 2.127 159 I HA -0.208 3.964 4.170 0.004 0.000 0.241 159 I C 2.195 178.274 176.117 -0.063 0.000 1.075 159 I CA 1.335 62.465 61.300 -0.284 0.000 1.334 159 I CB -1.633 36.257 38.000 -0.182 0.000 1.040 159 I HN 0.412 nan 8.210 nan 0.000 0.405 160 F N 1.908 121.800 119.950 -0.098 0.000 2.738 160 F HA -0.112 4.418 4.527 0.005 0.000 0.301 160 F C 2.157 177.936 175.800 -0.035 0.000 1.269 160 F CA 0.212 58.217 58.000 0.007 0.000 1.441 160 F CB -0.252 38.859 39.000 0.185 0.000 1.101 160 F HN 0.087 nan 8.300 nan 0.000 0.545 161 Q N 0.745 120.503 119.800 -0.071 0.000 1.993 161 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 161 Q C 2.553 178.445 176.000 -0.181 0.000 0.984 161 Q CA 2.686 58.429 55.803 -0.101 0.000 0.837 161 Q CB -0.648 28.031 28.738 -0.098 0.000 0.902 161 Q HN 0.448 nan 8.270 nan 0.000 0.423 162 S N -0.825 114.765 115.700 -0.183 0.000 2.370 162 S HA -0.166 4.307 4.470 0.004 0.000 0.226 162 S C 2.072 176.505 174.600 -0.279 0.000 1.033 162 S CA 1.553 59.647 58.200 -0.176 0.000 1.011 162 S CB -0.724 62.402 63.200 -0.124 0.000 0.852 162 S HN 0.365 nan 8.310 nan 0.000 0.457 163 S N 1.297 116.708 115.700 -0.482 0.000 2.447 163 S HA 0.112 4.585 4.470 0.004 0.000 0.233 163 S C 1.663 175.828 174.600 -0.725 0.000 1.006 163 S CA 1.213 59.009 58.200 -0.673 0.000 0.957 163 S CB -0.390 62.182 63.200 -1.046 0.000 0.773 163 S HN 0.520 nan 8.310 nan 0.000 0.507 164 M N 1.940 121.164 119.600 -0.627 0.000 2.388 164 M HA 0.081 4.564 4.480 0.004 0.000 0.265 164 M C 1.716 177.887 176.300 -0.214 0.000 1.088 164 M CA 1.184 56.298 55.300 -0.310 0.000 1.134 164 M CB -0.976 31.593 32.600 -0.052 0.000 1.384 164 M HN 0.134 nan 8.290 nan 0.000 0.447 165 T N 0.178 114.618 114.554 -0.190 0.000 2.770 165 T HA -0.080 4.272 4.350 0.004 0.000 0.263 165 T C 1.757 176.380 174.700 -0.129 0.000 1.039 165 T CA 1.395 63.422 62.100 -0.121 0.000 1.142 165 T CB -0.157 68.660 68.868 -0.086 0.000 0.868 165 T HN 0.374 nan 8.240 nan 0.000 0.435 166 K N 1.230 121.536 120.400 -0.157 0.000 2.034 166 K HA -0.123 4.200 4.320 0.004 0.000 0.214 166 K C 2.300 178.818 176.600 -0.136 0.000 1.051 166 K CA 1.846 58.060 56.287 -0.120 0.000 0.931 166 K CB -0.579 31.844 32.500 -0.127 0.000 0.715 166 K HN 0.532 nan 8.250 nan 0.000 0.446 167 I N -1.462 118.923 120.570 -0.309 0.000 2.830 167 I HA -0.125 4.047 4.170 0.004 0.000 0.263 167 I C 1.724 177.662 176.117 -0.299 0.000 1.230 167 I CA 1.065 62.132 61.300 -0.387 0.000 1.480 167 I CB -0.254 37.229 38.000 -0.862 0.000 1.095 167 I HN 0.050 nan 8.210 nan 0.000 0.455 168 L N 0.304 121.395 121.223 -0.221 0.000 2.316 168 L HA 0.076 4.419 4.340 0.004 0.000 0.207 168 L C 2.631 179.472 176.870 -0.049 0.000 1.070 168 L CA 0.313 55.053 54.840 -0.166 0.000 0.820 168 L CB -0.428 41.557 42.059 -0.124 0.000 0.992 168 L HN 0.077 nan 8.230 nan 0.000 0.466 169 E N 0.620 120.802 120.200 -0.029 0.000 2.113 169 E HA -0.254 4.098 4.350 0.004 0.000 0.210 169 E C -0.332 176.296 176.600 0.046 0.000 1.040 169 E CA 1.998 58.405 56.400 0.012 0.000 0.847 169 E CB -1.576 28.131 29.700 0.012 0.000 0.755 169 E HN 0.376 nan 8.360 nan 0.000 0.459 170 P HA -0.150 nan 4.420 nan 0.000 0.213 170 P C 1.581 178.945 177.300 0.108 0.000 1.170 170 P CA 1.053 64.231 63.100 0.131 0.000 0.898 170 P CB -0.311 31.559 31.700 0.283 0.000 0.787 171 F N 0.510 120.432 119.950 -0.047 0.000 2.095 171 F HA -0.240 4.290 4.527 0.004 0.000 0.298 171 F C 2.321 178.097 175.800 -0.040 0.000 1.104 171 F CA 1.660 59.625 58.000 -0.059 0.000 1.232 171 F CB -0.374 38.518 39.000 -0.181 0.000 0.987 171 F HN -0.280 nan 8.300 nan 0.000 0.475 172 R N 0.456 121.068 120.500 0.188 0.000 2.088 172 R HA -0.201 4.141 4.340 0.004 0.000 0.232 172 R C 2.250 178.539 176.300 -0.018 0.000 1.136 172 R CA 2.148 58.308 56.100 0.100 0.000 0.926 172 R CB -0.627 29.722 30.300 0.081 0.000 0.837 172 R HN 0.248 nan 8.270 nan 0.000 0.429 173 K N 0.778 121.174 120.400 -0.007 0.000 2.052 173 K HA -0.282 4.040 4.320 0.004 0.000 0.215 173 K C 2.290 178.853 176.600 -0.063 0.000 1.053 173 K CA 2.074 58.348 56.287 -0.023 0.000 0.934 173 K CB -0.214 32.285 32.500 -0.002 0.000 0.717 173 K HN 0.312 nan 8.250 nan 0.000 0.450 174 Q N 0.396 120.135 119.800 -0.101 0.000 2.096 174 Q HA -0.149 4.194 4.340 0.004 0.000 0.204 174 Q C -0.006 175.876 176.000 -0.196 0.000 0.982 174 Q CA 1.378 57.092 55.803 -0.149 0.000 0.850 174 Q CB -0.148 28.472 28.738 -0.196 0.000 0.901 174 Q HN 0.353 nan 8.270 nan 0.000 0.422 175 N N 0.927 119.460 118.700 -0.279 0.000 2.976 175 N HA 0.113 4.856 4.740 0.004 0.000 0.255 175 N C -2.278 173.170 175.510 -0.104 0.000 1.312 175 N CA -1.096 51.819 53.050 -0.224 0.000 0.897 175 N CB 1.099 39.375 38.487 -0.352 0.000 1.184 175 N HN 0.086 nan 8.380 nan 0.000 0.497 176 P HA -0.126 nan 4.420 nan 0.000 0.239 176 P C 0.160 177.450 177.300 -0.016 0.000 1.184 176 P CA 0.900 63.983 63.100 -0.029 0.000 0.760 176 P CB 0.574 32.258 31.700 -0.026 0.000 0.884 177 D N 0.160 120.549 120.400 -0.019 0.000 2.146 177 D HA -0.002 4.641 4.640 0.004 0.000 0.209 177 D C 0.940 177.249 176.300 0.015 0.000 0.973 177 D CA 0.239 54.235 54.000 -0.005 0.000 0.860 177 D CB -0.252 40.543 40.800 -0.007 0.000 1.015 177 D HN 0.015 nan 8.370 nan 0.000 0.465 178 I N 1.382 121.975 120.570 0.038 0.000 2.775 178 I HA -0.026 4.146 4.170 0.004 0.000 0.290 178 I C -0.230 175.934 176.117 0.079 0.000 1.203 178 I CA -0.188 61.163 61.300 0.086 0.000 1.433 178 I CB 0.981 39.086 38.000 0.175 0.000 1.354 178 I HN -0.099 nan 8.210 nan 0.000 0.579 179 V N 8.001 127.951 119.914 0.061 0.000 2.483 179 V HA 0.460 4.582 4.120 0.004 0.000 0.295 179 V C 0.089 176.216 176.094 0.055 0.000 1.035 179 V CA -0.465 61.856 62.300 0.036 0.000 0.896 179 V CB 1.777 33.595 31.823 -0.008 0.000 0.986 179 V HN 0.435 nan 8.190 nan 0.000 0.447 180 I N 4.430 125.030 120.570 0.049 0.000 2.466 180 I HA 0.448 4.621 4.170 0.004 0.000 0.289 180 I C -0.619 175.536 176.117 0.064 0.000 1.026 180 I CA -0.287 61.047 61.300 0.057 0.000 1.078 180 I CB 1.842 39.860 38.000 0.031 0.000 1.249 180 I HN 0.676 nan 8.210 nan 0.000 0.429 181 C N 6.272 125.644 119.300 0.120 0.000 2.507 181 C HA 0.538 5.001 4.460 0.004 0.000 0.319 181 C C -0.505 174.639 174.990 0.256 0.000 1.208 181 C CA -0.196 58.915 59.018 0.156 0.000 1.619 181 C CB 1.616 29.436 27.740 0.133 0.000 2.230 181 C HN 0.898 nan 8.230 nan 0.000 0.492 182 Q N 3.356 123.298 119.800 0.237 0.000 2.331 182 Q HA 0.479 4.822 4.340 0.004 0.000 0.267 182 Q C -2.109 174.094 176.000 0.339 0.000 1.006 182 Q CA -0.466 55.497 55.803 0.267 0.000 0.818 182 Q CB 1.616 30.450 28.738 0.159 0.000 1.276 182 Q HN 0.870 nan 8.270 nan 0.000 0.450 183 Y N 6.479 126.969 120.300 0.316 0.000 2.329 183 Y HA 0.248 4.800 4.550 0.004 0.000 0.328 183 Y C 0.245 176.333 175.900 0.313 0.000 0.992 183 Y CA -0.539 57.731 58.100 0.283 0.000 1.151 183 Y CB 0.837 39.468 38.460 0.285 0.000 1.150 183 Y HN 0.893 nan 8.280 nan 0.000 0.450 184 M N 1.814 121.149 119.600 -0.442 0.000 7.319 184 M HA -0.423 4.059 4.480 0.004 0.000 0.311 184 M C 0.557 176.942 176.300 0.143 0.000 0.480 184 M CA 2.326 57.514 55.300 -0.187 0.000 1.311 184 M CB -1.546 30.995 32.600 -0.098 0.000 0.421 184 M HN 0.752 nan 8.290 nan 0.000 0.731 185 D N 0.538 121.093 120.400 0.258 0.000 2.333 185 D HA 0.118 4.761 4.640 0.004 0.000 0.208 185 D C 0.039 176.442 176.300 0.171 0.000 0.984 185 D CA 0.582 54.746 54.000 0.273 0.000 0.873 185 D CB 0.010 40.965 40.800 0.258 0.000 0.935 185 D HN 0.390 nan 8.370 nan 0.000 0.521 186 D N 0.421 120.968 120.400 0.244 0.000 2.283 186 D HA 0.301 4.943 4.640 0.004 0.000 0.248 186 D C -0.253 176.082 176.300 0.059 0.000 1.072 186 D CA -0.425 53.640 54.000 0.108 0.000 0.929 186 D CB 1.991 42.880 40.800 0.148 0.000 1.182 186 D HN -0.096 nan 8.370 nan 0.000 0.433 187 L N 1.963 123.102 121.223 -0.141 0.000 2.349 187 L HA 0.298 4.640 4.340 0.004 0.000 0.278 187 L C -1.544 175.189 176.870 -0.228 0.000 0.996 187 L CA -0.643 54.156 54.840 -0.069 0.000 0.825 187 L CB 1.075 43.085 42.059 -0.082 0.000 1.243 187 L HN 0.229 nan 8.230 nan 0.000 0.412 188 Y N 4.094 124.446 120.300 0.088 0.000 2.335 188 Y HA 0.542 5.094 4.550 0.004 0.000 0.339 188 Y C -0.140 175.784 175.900 0.039 0.000 0.987 188 Y CA -0.756 57.391 58.100 0.078 0.000 1.140 188 Y CB 1.614 40.136 38.460 0.103 0.000 1.173 188 Y HN 0.215 nan 8.280 nan 0.000 0.486 189 V N 3.479 123.463 119.914 0.116 0.000 2.328 189 V HA 0.597 4.720 4.120 0.004 0.000 0.278 189 V C 0.411 176.591 176.094 0.144 0.000 1.021 189 V CA -0.825 61.528 62.300 0.089 0.000 0.838 189 V CB 1.048 32.878 31.823 0.011 0.000 0.999 189 V HN 0.937 nan 8.190 nan 0.000 0.447 190 G N 3.227 112.093 108.800 0.109 0.000 2.368 190 G HA2 0.655 4.618 3.960 0.004 0.000 0.320 190 G HA3 0.655 4.618 3.960 0.004 0.000 0.320 190 G C -0.180 174.764 174.900 0.074 0.000 1.158 190 G CA 0.007 45.145 45.100 0.064 0.000 0.912 190 G HN 0.897 nan 8.290 nan 0.000 0.456 191 S N 0.535 116.270 115.700 0.058 0.000 2.720 191 S HA 0.601 5.074 4.470 0.004 0.000 0.287 191 S C -0.395 174.186 174.600 -0.033 0.000 1.168 191 S CA -0.659 57.581 58.200 0.066 0.000 0.832 191 S CB 2.212 65.551 63.200 0.230 0.000 1.166 191 S HN 0.295 nan 8.310 nan 0.000 0.493 192 D N 0.108 120.505 120.400 -0.005 0.000 2.498 192 D HA 0.327 4.970 4.640 0.004 0.000 0.223 192 D C 0.275 176.568 176.300 -0.011 0.000 1.125 192 D CA -0.216 53.765 54.000 -0.032 0.000 0.835 192 D CB -0.037 40.749 40.800 -0.022 0.000 1.086 192 D HN 0.487 nan 8.370 nan 0.000 0.510 193 L N 1.502 122.745 121.223 0.032 0.000 2.473 193 L HA 0.124 4.467 4.340 0.004 0.000 0.280 193 L C 0.901 177.796 176.870 0.040 0.000 1.266 193 L CA -0.229 54.641 54.840 0.051 0.000 0.824 193 L CB -0.159 41.958 42.059 0.097 0.000 1.091 193 L HN 0.052 nan 8.230 nan 0.000 0.534 194 E N 0.575 120.804 120.200 0.048 0.000 2.374 194 E HA 0.214 4.567 4.350 0.004 0.000 0.260 194 E C 0.956 177.603 176.600 0.079 0.000 1.101 194 E CA -0.415 56.013 56.400 0.045 0.000 0.907 194 E CB 0.634 30.357 29.700 0.039 0.000 1.014 194 E HN 0.528 nan 8.360 nan 0.000 0.427 195 I N 0.089 120.704 120.570 0.074 0.000 2.280 195 I HA -0.353 3.819 4.170 0.004 0.000 0.226 195 I C 2.046 178.242 176.117 0.131 0.000 0.970 195 I CA 2.097 63.462 61.300 0.108 0.000 1.279 195 I CB -1.664 36.389 38.000 0.089 0.000 0.984 195 I HN 0.670 nan 8.210 nan 0.000 0.382 196 G N 0.316 109.168 108.800 0.088 0.000 2.681 196 G HA2 -0.348 3.615 3.960 0.004 0.000 0.220 196 G HA3 -0.348 3.615 3.960 0.004 0.000 0.220 196 G C 1.523 176.469 174.900 0.077 0.000 1.210 196 G CA 1.534 46.677 45.100 0.071 0.000 0.783 196 G HN 0.744 nan 8.290 nan 0.000 0.609 197 Q N -0.799 119.048 119.800 0.078 0.000 2.248 197 Q HA -0.152 4.191 4.340 0.004 0.000 0.208 197 Q C 2.174 178.235 176.000 0.103 0.000 0.984 197 Q CA 1.531 57.379 55.803 0.075 0.000 0.875 197 Q CB -0.207 28.569 28.738 0.065 0.000 0.910 197 Q HN 0.815 nan 8.270 nan 0.000 0.433 198 H N 0.757 119.847 119.070 0.033 0.000 2.260 198 H HA 0.045 4.604 4.556 0.004 0.000 0.304 198 H C 1.841 177.193 175.328 0.040 0.000 1.059 198 H CA 1.536 57.605 56.048 0.035 0.000 1.305 198 H CB 0.131 29.904 29.762 0.018 0.000 1.388 198 H HN -0.017 nan 8.280 nan 0.000 0.496 199 R N -0.475 120.011 120.500 -0.024 0.000 2.154 199 R HA -0.148 4.195 4.340 0.004 0.000 0.248 199 R C 2.180 178.439 176.300 -0.069 0.000 1.155 199 R CA 1.891 57.942 56.100 -0.083 0.000 0.979 199 R CB -0.453 29.860 30.300 0.023 0.000 0.869 199 R HN 0.447 nan 8.270 nan 0.000 0.452 200 T N 0.876 115.421 114.554 -0.015 0.000 2.737 200 T HA -0.074 4.279 4.350 0.004 0.000 0.265 200 T C 1.678 176.394 174.700 0.025 0.000 1.038 200 T CA 0.831 62.938 62.100 0.011 0.000 1.144 200 T CB -0.010 68.877 68.868 0.031 0.000 0.866 200 T HN 0.068 nan 8.240 nan 0.000 0.434 201 K N 0.813 121.230 120.400 0.028 0.000 2.209 201 K HA 0.068 4.391 4.320 0.004 0.000 0.204 201 K C 2.150 178.818 176.600 0.112 0.000 1.048 201 K CA 0.540 56.908 56.287 0.135 0.000 0.940 201 K CB -0.428 32.165 32.500 0.155 0.000 0.729 201 K HN 0.324 nan 8.250 nan 0.000 0.451 202 I N 0.719 121.230 120.570 -0.098 0.000 2.133 202 I HA -0.213 3.959 4.170 0.004 0.000 0.238 202 I C 2.303 178.358 176.117 -0.104 0.000 1.074 202 I CA 1.186 62.381 61.300 -0.176 0.000 1.342 202 I CB -0.986 36.862 38.000 -0.254 0.000 1.053 202 I HN 0.146 nan 8.210 nan 0.000 0.404 203 E N 1.254 121.422 120.200 -0.053 0.000 2.118 203 E HA -0.275 4.077 4.350 0.004 0.000 0.195 203 E C 2.104 178.720 176.600 0.028 0.000 0.992 203 E CA 1.601 57.991 56.400 -0.017 0.000 0.804 203 E CB -0.220 29.479 29.700 -0.001 0.000 0.741 203 E HN 0.437 nan 8.360 nan 0.000 0.458 204 E N -0.659 119.592 120.200 0.084 0.000 2.085 204 E HA -0.216 4.137 4.350 0.004 0.000 0.194 204 E C 1.971 178.692 176.600 0.201 0.000 0.994 204 E CA 1.230 57.745 56.400 0.190 0.000 0.801 204 E CB -0.166 29.720 29.700 0.310 0.000 0.743 204 E HN 0.320 nan 8.360 nan 0.000 0.453 205 L N 1.147 122.359 121.223 -0.019 0.000 2.023 205 L HA -0.097 4.246 4.340 0.004 0.000 0.205 205 L C 2.505 179.303 176.870 -0.119 0.000 1.073 205 L CA 1.889 56.505 54.840 -0.373 0.000 0.745 205 L CB -0.760 40.766 42.059 -0.889 0.000 0.900 205 L HN 0.008 nan 8.230 nan 0.000 0.435 206 R N -0.367 120.074 120.500 -0.099 0.000 2.154 206 R HA -0.256 4.087 4.340 0.004 0.000 0.236 206 R C 2.292 178.619 176.300 0.045 0.000 1.121 206 R CA 2.322 58.398 56.100 -0.039 0.000 0.915 206 R CB -0.755 29.522 30.300 -0.037 0.000 0.856 206 R HN 0.468 nan 8.270 nan 0.000 0.431 207 Q N -0.360 119.479 119.800 0.066 0.000 2.047 207 Q HA -0.286 4.057 4.340 0.004 0.000 0.211 207 Q C 2.173 178.275 176.000 0.171 0.000 1.005 207 Q CA 2.136 57.995 55.803 0.094 0.000 0.866 207 Q CB -1.054 27.735 28.738 0.085 0.000 0.938 207 Q HN 0.612 nan 8.270 nan 0.000 0.414 208 H N 0.496 119.634 119.070 0.114 0.000 2.357 208 H HA -0.098 4.461 4.556 0.004 0.000 0.296 208 H C 2.047 177.561 175.328 0.311 0.000 1.108 208 H CA 1.507 57.678 56.048 0.206 0.000 1.273 208 H CB -0.111 29.756 29.762 0.175 0.000 1.367 208 H HN 0.179 nan 8.280 nan 0.000 0.498 209 L N -0.277 121.155 121.223 0.347 0.000 2.307 209 L HA -0.075 4.267 4.340 0.004 0.000 0.211 209 L C 2.088 179.140 176.870 0.305 0.000 1.099 209 L CA 0.013 55.010 54.840 0.262 0.000 0.816 209 L CB -0.056 42.018 42.059 0.025 0.000 0.952 209 L HN 0.127 nan 8.230 nan 0.000 0.455 210 L N 1.122 122.463 121.223 0.198 0.000 2.711 210 L HA -0.064 4.278 4.340 0.004 0.000 0.242 210 L C 1.646 178.591 176.870 0.125 0.000 1.153 210 L CA 1.043 55.957 54.840 0.123 0.000 0.898 210 L CB -0.650 41.445 42.059 0.060 0.000 1.044 210 L HN 0.260 nan 8.230 nan 0.000 0.437 211 R N -3.034 117.596 120.500 0.217 0.000 2.748 211 R HA 0.312 4.655 4.340 0.004 0.000 0.395 211 R C -1.162 175.006 176.300 -0.220 0.000 1.128 211 R CA -0.512 55.571 56.100 -0.029 0.000 1.042 211 R CB -0.170 30.023 30.300 -0.179 0.000 1.392 211 R HN 0.091 nan 8.270 nan 0.000 0.582 234 L N 0.017 121.223 121.223 -0.028 0.000 2.387 234 L HA 0.566 4.909 4.340 0.004 0.000 0.266 234 L C -0.042 176.594 176.870 -0.390 0.000 1.059 234 L CA -0.890 53.991 54.840 0.068 0.000 0.801 234 L CB 0.711 42.919 42.059 0.248 0.000 1.223 234 L HN 0.114 nan 8.230 nan 0.000 0.456 235 H N -0.372 118.660 119.070 -0.063 0.000 2.488 235 H HA 0.226 4.785 4.556 0.004 0.000 0.237 235 H C -2.183 172.635 175.328 -0.850 0.000 1.395 235 H CA -1.479 54.392 56.048 -0.295 0.000 1.491 235 H CB 0.732 30.423 29.762 -0.120 0.000 1.567 235 H HN 0.284 nan 8.280 nan 0.000 0.508 236 P HA -0.265 nan 4.420 nan 0.000 0.216 236 P C 1.574 178.379 177.300 -0.825 0.000 1.157 236 P CA 1.883 64.100 63.100 -1.471 0.000 0.880 236 P CB 0.407 31.617 31.700 -0.817 0.000 0.791 237 D N 0.879 121.023 120.400 -0.427 0.000 2.123 237 D HA -0.227 4.416 4.640 0.004 0.000 0.196 237 D C 1.631 177.861 176.300 -0.116 0.000 0.992 237 D CA 1.629 55.507 54.000 -0.203 0.000 0.833 237 D CB -1.028 39.696 40.800 -0.127 0.000 0.954 237 D HN 0.310 nan 8.370 nan 0.000 0.455 238 K N -0.211 120.116 120.400 -0.122 0.000 2.442 238 K HA -0.131 4.192 4.320 0.004 0.000 0.199 238 K C 0.117 176.840 176.600 0.204 0.000 1.044 238 K CA 0.331 56.635 56.287 0.029 0.000 0.941 238 K CB -0.402 32.128 32.500 0.050 0.000 0.759 238 K HN 0.071 nan 8.250 nan 0.000 0.472 239 W N 4.276 125.607 121.300 0.052 0.000 1.836 239 W HA 0.122 4.785 4.660 0.005 0.000 0.449 239 W C -0.230 176.317 176.519 0.047 0.000 0.787 239 W CA -0.768 56.611 57.345 0.057 0.000 1.729 239 W CB -1.278 28.215 29.460 0.056 0.000 1.802 239 W HN 0.008 nan 8.180 nan 0.000 0.257 240 T N -1.587 113.109 114.554 0.238 0.000 2.897 240 T HA 0.437 4.790 4.350 0.004 0.000 0.294 240 T C 0.136 174.919 174.700 0.138 0.000 1.004 240 T CA -0.772 61.420 62.100 0.154 0.000 1.106 240 T CB 1.825 70.759 68.868 0.109 0.000 0.949 240 T HN -0.051 nan 8.240 nan 0.000 0.520 241 V N 3.750 123.736 119.914 0.119 0.000 2.555 241 V HA 0.195 4.318 4.120 0.004 0.000 0.286 241 V C 0.426 176.571 176.094 0.084 0.000 1.044 241 V CA -0.568 61.792 62.300 0.100 0.000 1.026 241 V CB 0.764 32.652 31.823 0.109 0.000 0.981 241 V HN 0.819 nan 8.190 nan 0.000 0.480 242 Q N 5.915 125.755 119.800 0.066 0.000 2.241 242 Q HA 0.460 4.803 4.340 0.004 0.000 0.254 242 Q C -2.314 173.729 176.000 0.072 0.000 0.917 242 Q CA -1.827 54.011 55.803 0.058 0.000 0.919 242 Q CB 2.024 30.785 28.738 0.038 0.000 1.237 242 Q HN 0.532 nan 8.270 nan 0.000 0.434 243 P HA 0.323 nan 4.420 nan 0.000 0.285 243 P C -0.358 176.955 177.300 0.021 0.000 1.269 243 P CA -0.637 62.506 63.100 0.071 0.000 0.844 243 P CB 1.274 33.007 31.700 0.055 0.000 1.094 244 I N 1.411 121.987 120.570 0.010 0.000 2.696 244 I HA 0.129 4.302 4.170 0.004 0.000 0.284 244 I C 0.441 176.494 176.117 -0.106 0.000 1.129 244 I CA -0.407 60.802 61.300 -0.152 0.000 1.410 244 I CB 0.707 38.512 38.000 -0.326 0.000 1.399 244 I HN 0.087 nan 8.210 nan 0.000 0.579 245 V N 6.805 126.635 119.914 -0.139 0.000 2.419 245 V HA 0.300 4.423 4.120 0.004 0.000 0.287 245 V C 0.153 176.209 176.094 -0.064 0.000 1.017 245 V CA -0.695 61.562 62.300 -0.070 0.000 0.844 245 V CB 1.692 33.488 31.823 -0.045 0.000 1.011 245 V HN 0.434 nan 8.190 nan 0.000 0.429 246 L N 7.549 128.764 121.223 -0.014 0.000 2.485 246 L HA 0.256 4.599 4.340 0.004 0.000 0.275 246 L C -1.533 175.391 176.870 0.090 0.000 1.207 246 L CA -1.262 53.607 54.840 0.049 0.000 0.855 246 L CB 0.365 42.480 42.059 0.093 0.000 1.114 246 L HN 0.404 nan 8.230 nan 0.000 0.485 247 P HA -0.021 nan 4.420 nan 0.000 0.267 247 P C -0.876 176.509 177.300 0.141 0.000 1.201 247 P CA 0.025 63.180 63.100 0.092 0.000 0.775 247 P CB 0.681 32.426 31.700 0.076 0.000 0.854 248 E N 2.354 122.543 120.200 -0.019 0.000 2.141 248 E HA 0.246 4.599 4.350 0.004 0.000 0.259 248 E C -0.139 176.300 176.600 -0.269 0.000 0.883 248 E CA -0.591 55.793 56.400 -0.026 0.000 0.744 248 E CB 1.278 30.974 29.700 -0.007 0.000 1.150 248 E HN 0.285 nan 8.360 nan 0.000 0.420 249 K N 1.888 121.937 120.400 -0.585 0.000 2.123 249 K HA 0.167 4.489 4.320 0.004 0.000 0.259 249 K C 0.640 176.947 176.600 -0.488 0.000 0.960 249 K CA -0.612 55.149 56.287 -0.877 0.000 0.872 249 K CB 2.050 33.318 32.500 -2.053 0.000 1.079 249 K HN 0.315 nan 8.250 nan 0.000 0.440 250 D N 0.969 121.171 120.400 -0.330 0.000 2.075 250 D HA -0.093 4.549 4.640 0.004 0.000 0.196 250 D C -0.047 176.174 176.300 -0.133 0.000 0.985 250 D CA 1.264 55.168 54.000 -0.160 0.000 0.834 250 D CB 0.378 41.105 40.800 -0.121 0.000 0.987 250 D HN 0.526 nan 8.370 nan 0.000 0.452 251 S N -1.121 114.472 115.700 -0.179 0.000 2.532 251 S HA 0.530 5.003 4.470 0.004 0.000 0.299 251 S C -1.072 173.451 174.600 -0.128 0.000 1.105 251 S CA -1.004 57.161 58.200 -0.058 0.000 1.018 251 S CB 0.911 64.103 63.200 -0.012 0.000 1.021 251 S HN 0.146 nan 8.310 nan 0.000 0.483 252 W N 2.077 123.376 121.300 -0.002 0.000 2.376 252 W HA 0.570 5.233 4.660 0.004 0.000 0.322 252 W C 0.938 177.457 176.519 -0.000 0.000 1.160 252 W CA -0.335 57.010 57.345 -0.001 0.000 1.218 252 W CB 1.352 30.812 29.460 0.001 0.000 1.205 252 W HN 0.837 nan 8.180 nan 0.000 0.559 253 T N -2.029 112.659 114.554 0.224 0.000 2.952 253 T HA 0.332 4.684 4.350 0.004 0.000 0.286 253 T C 0.792 175.578 174.700 0.144 0.000 1.024 253 T CA -0.821 61.360 62.100 0.135 0.000 1.029 253 T CB 1.231 70.142 68.868 0.071 0.000 1.094 253 T HN 0.223 nan 8.240 nan 0.000 0.515 254 V N 1.683 121.652 119.914 0.091 0.000 2.278 254 V HA -0.263 3.859 4.120 0.004 0.000 0.251 254 V C 2.849 178.990 176.094 0.079 0.000 1.062 254 V CA 2.481 64.824 62.300 0.071 0.000 1.038 254 V CB -1.233 30.618 31.823 0.046 0.000 0.646 254 V HN 1.034 nan 8.190 nan 0.000 0.447 255 N N -0.106 118.639 118.700 0.075 0.000 2.084 255 N HA -0.232 4.511 4.740 0.004 0.000 0.190 255 N C 1.593 177.168 175.510 0.109 0.000 1.030 255 N CA 1.722 54.815 53.050 0.072 0.000 0.849 255 N CB -0.134 38.385 38.487 0.053 0.000 1.012 255 N HN 0.488 nan 8.380 nan 0.000 0.423 256 D N 0.933 121.428 120.400 0.158 0.000 2.158 256 D HA -0.142 4.501 4.640 0.004 0.000 0.197 256 D C 2.024 178.514 176.300 0.317 0.000 0.995 256 D CA 0.868 55.028 54.000 0.266 0.000 0.846 256 D CB -0.185 40.834 40.800 0.365 0.000 0.941 256 D HN 0.471 nan 8.370 nan 0.000 0.456 257 I N 0.736 121.438 120.570 0.219 0.000 2.286 257 I HA -0.223 3.949 4.170 0.004 0.000 0.245 257 I C 2.474 178.621 176.117 0.050 0.000 1.104 257 I CA 0.732 62.072 61.300 0.066 0.000 1.397 257 I CB -0.269 37.729 38.000 -0.002 0.000 1.072 257 I HN -0.049 nan 8.210 nan 0.000 0.417 258 Q N 1.125 120.962 119.800 0.063 0.000 2.096 258 Q HA -0.237 4.106 4.340 0.004 0.000 0.204 258 Q C 2.199 178.236 176.000 0.060 0.000 0.982 258 Q CA 1.571 57.403 55.803 0.048 0.000 0.850 258 Q CB -0.170 28.595 28.738 0.045 0.000 0.901 258 Q HN 0.496 nan 8.270 nan 0.000 0.422 259 K N 0.400 120.849 120.400 0.082 0.000 2.025 259 K HA -0.131 4.192 4.320 0.004 0.000 0.207 259 K C 2.079 178.743 176.600 0.108 0.000 1.049 259 K CA 0.827 57.166 56.287 0.087 0.000 0.933 259 K CB -0.233 32.320 32.500 0.088 0.000 0.714 259 K HN 0.037 nan 8.250 nan 0.000 0.438 260 L N 1.124 122.427 121.223 0.133 0.000 2.042 260 L HA -0.177 4.165 4.340 0.004 0.000 0.210 260 L C 1.957 178.881 176.870 0.089 0.000 1.076 260 L CA 1.596 56.514 54.840 0.131 0.000 0.749 260 L CB -0.386 41.738 42.059 0.107 0.000 0.893 260 L HN -0.070 nan 8.230 nan 0.000 0.432 261 V N 0.163 120.105 119.914 0.047 0.000 2.358 261 V HA -0.189 3.934 4.120 0.004 0.000 0.246 261 V C 2.623 178.753 176.094 0.059 0.000 1.047 261 V CA 1.713 64.030 62.300 0.029 0.000 1.035 261 V CB -1.501 30.324 31.823 0.003 0.000 0.658 261 V HN 0.653 nan 8.190 nan 0.000 0.452 262 G N -0.141 108.703 108.800 0.073 0.000 2.446 262 G HA2 -0.263 3.700 3.960 0.004 0.000 0.217 262 G HA3 -0.263 3.700 3.960 0.004 0.000 0.217 262 G C 1.651 176.635 174.900 0.141 0.000 1.168 262 G CA 0.985 46.138 45.100 0.087 0.000 0.771 262 G HN 0.477 nan 8.290 nan 0.000 0.551 263 K N -0.062 120.446 120.400 0.180 0.000 2.026 263 K HA 0.037 4.360 4.320 0.004 0.000 0.208 263 K C 2.545 179.322 176.600 0.296 0.000 1.048 263 K CA 0.945 57.423 56.287 0.319 0.000 0.929 263 K CB -0.351 32.389 32.500 0.400 0.000 0.713 263 K HN 0.258 nan 8.250 nan 0.000 0.439 264 L N 1.148 122.499 121.223 0.214 0.000 1.994 264 L HA -0.250 4.093 4.340 0.004 0.000 0.208 264 L C 2.423 179.281 176.870 -0.021 0.000 1.071 264 L CA 1.487 56.390 54.840 0.104 0.000 0.745 264 L CB -0.775 41.330 42.059 0.077 0.000 0.892 264 L HN 0.301 nan 8.230 nan 0.000 0.431 265 N N -0.181 118.523 118.700 0.007 0.000 2.011 265 N HA -0.324 4.418 4.740 0.004 0.000 0.199 265 N C 1.700 177.148 175.510 -0.103 0.000 1.047 265 N CA 2.264 55.290 53.050 -0.039 0.000 0.863 265 N CB -0.613 37.878 38.487 0.008 0.000 1.056 265 N HN 0.368 nan 8.380 nan 0.000 0.427 266 W N 1.054 122.237 121.300 -0.195 0.000 2.315 266 W HA -0.154 4.509 4.660 0.005 0.000 0.323 266 W C 2.340 178.578 176.519 -0.468 0.000 1.233 266 W CA 2.806 59.992 57.345 -0.266 0.000 1.267 266 W CB -0.979 28.362 29.460 -0.198 0.000 1.160 266 W HN 0.243 nan 8.180 nan 0.000 0.474 267 A N -0.218 122.266 122.820 -0.559 0.000 2.234 267 A HA -0.173 4.150 4.320 0.004 0.000 0.216 267 A C 1.853 179.009 177.584 -0.713 0.000 1.167 267 A CA 1.894 53.304 52.037 -1.045 0.000 0.698 267 A CB -1.034 17.151 19.000 -1.359 0.000 0.779 267 A HN 0.308 nan 8.150 nan 0.000 0.475 268 S N -0.378 114.999 115.700 -0.539 0.000 2.507 268 S HA -0.136 4.336 4.470 0.004 0.000 0.235 268 S C 1.723 175.999 174.600 -0.540 0.000 0.988 268 S CA 1.134 59.097 58.200 -0.394 0.000 0.944 268 S CB -0.162 62.867 63.200 -0.285 0.000 0.762 268 S HN 0.787 nan 8.310 nan 0.000 0.526 269 Q N 0.198 119.472 119.800 -0.876 0.000 2.297 269 Q HA 0.139 4.481 4.340 0.004 0.000 0.204 269 Q C 1.616 177.004 176.000 -1.019 0.000 0.962 269 Q CA 0.836 55.960 55.803 -1.131 0.000 0.879 269 Q CB -0.074 27.491 28.738 -1.954 0.000 0.947 269 Q HN 0.568 nan 8.270 nan 0.000 0.462 270 I N -1.760 118.302 120.570 -0.847 0.000 2.947 270 I HA -0.032 4.141 4.170 0.004 0.000 0.263 270 I C -0.150 175.583 176.117 -0.641 0.000 1.130 270 I CA 0.300 61.191 61.300 -0.682 0.000 1.448 270 I CB 0.543 38.136 38.000 -0.678 0.000 1.222 270 I HN 0.015 nan 8.210 nan 0.000 0.453 271 Y N 1.377 121.507 120.300 -0.283 0.000 2.575 271 Y HA 0.324 4.877 4.550 0.004 0.000 0.326 271 Y C -1.935 173.844 175.900 -0.201 0.000 0.979 271 Y CA -2.602 55.384 58.100 -0.191 0.000 1.286 271 Y CB 0.344 38.727 38.460 -0.129 0.000 1.093 271 Y HN -0.085 nan 8.280 nan 0.000 0.501 272 P HA -0.109 nan 4.420 nan 0.000 0.222 272 P C 1.518 178.786 177.300 -0.054 0.000 1.147 272 P CA 1.356 64.402 63.100 -0.091 0.000 0.790 272 P CB 0.431 32.075 31.700 -0.094 0.000 0.780 273 G N -1.047 107.744 108.800 -0.016 0.000 2.920 273 G HA2 -0.012 3.951 3.960 0.004 0.000 0.208 273 G HA3 -0.012 3.951 3.960 0.004 0.000 0.208 273 G C 0.551 175.429 174.900 -0.038 0.000 1.159 273 G CA -0.191 44.893 45.100 -0.026 0.000 0.784 273 G HN 0.239 nan 8.290 nan 0.000 0.535 274 I N 1.488 122.036 120.570 -0.036 0.000 2.598 274 I HA 0.143 4.316 4.170 0.004 0.000 0.284 274 I C -0.210 175.875 176.117 -0.054 0.000 1.140 274 I CA 0.195 61.469 61.300 -0.044 0.000 1.420 274 I CB 0.912 38.891 38.000 -0.035 0.000 1.387 274 I HN -0.125 nan 8.210 nan 0.000 0.553 275 K N 6.121 126.492 120.400 -0.049 0.000 2.324 275 K HA 0.405 4.727 4.320 0.004 0.000 0.253 275 K C -0.064 176.505 176.600 -0.051 0.000 0.932 275 K CA -0.508 55.748 56.287 -0.051 0.000 0.799 275 K CB 2.571 35.042 32.500 -0.047 0.000 1.154 275 K HN 0.469 nan 8.250 nan 0.000 0.425 276 V N -0.029 119.854 119.914 -0.051 0.000 3.111 276 V HA 0.266 4.389 4.120 0.004 0.000 0.343 276 V C 1.471 177.534 176.094 -0.052 0.000 1.417 276 V CA -0.202 62.066 62.300 -0.053 0.000 1.142 276 V CB 0.389 32.186 31.823 -0.042 0.000 1.114 276 V HN 0.752 nan 8.190 nan 0.000 0.520 277 R N 0.422 120.893 120.500 -0.049 0.000 2.061 277 R HA -0.088 4.255 4.340 0.004 0.000 0.230 277 R C 2.206 178.478 176.300 -0.047 0.000 1.140 277 R CA 2.212 58.286 56.100 -0.044 0.000 0.940 277 R CB -0.102 30.174 30.300 -0.040 0.000 0.839 277 R HN 0.549 nan 8.270 nan 0.000 0.429 278 Q N 0.622 120.390 119.800 -0.053 0.000 2.124 278 Q HA -0.138 4.205 4.340 0.004 0.000 0.202 278 Q C 2.271 178.229 176.000 -0.069 0.000 0.977 278 Q CA 1.212 56.981 55.803 -0.056 0.000 0.850 278 Q CB -0.232 28.471 28.738 -0.059 0.000 0.901 278 Q HN 0.442 nan 8.270 nan 0.000 0.429 279 L N -0.623 120.549 121.223 -0.085 0.000 2.027 279 L HA -0.180 4.163 4.340 0.004 0.000 0.206 279 L C 2.469 179.295 176.870 -0.073 0.000 1.074 279 L CA 0.868 55.644 54.840 -0.106 0.000 0.745 279 L CB -0.442 41.541 42.059 -0.127 0.000 0.898 279 L HN 0.214 nan 8.230 nan 0.000 0.433 280 C N -0.184 119.084 119.300 -0.055 0.000 2.449 280 C HA -0.108 4.355 4.460 0.004 0.000 0.283 280 C C 2.655 177.626 174.990 -0.032 0.000 1.453 280 C CA 0.655 59.651 59.018 -0.037 0.000 1.779 280 C CB -0.885 26.836 27.740 -0.031 0.000 1.779 280 C HN 0.374 nan 8.230 nan 0.000 0.546 281 K N 0.190 120.568 120.400 -0.037 0.000 2.243 281 K HA 0.095 4.418 4.320 0.004 0.000 0.201 281 K C 1.615 178.199 176.600 -0.027 0.000 1.051 281 K CA 0.810 57.080 56.287 -0.029 0.000 0.970 281 K CB -0.053 32.428 32.500 -0.030 0.000 0.755 281 K HN 0.482 nan 8.250 nan 0.000 0.465 282 L N 0.518 121.719 121.223 -0.036 0.000 2.291 282 L HA -0.092 4.250 4.340 0.004 0.000 0.214 282 L C 1.452 178.311 176.870 -0.018 0.000 1.120 282 L CA 0.287 55.109 54.840 -0.030 0.000 0.799 282 L CB -0.078 41.952 42.059 -0.048 0.000 0.925 282 L HN 0.069 nan 8.230 nan 0.000 0.446 283 L N -0.062 121.149 121.223 -0.019 0.000 2.627 283 L HA 0.125 4.467 4.340 0.004 0.000 0.232 283 L C 1.007 177.874 176.870 -0.005 0.000 1.150 283 L CA 0.585 55.419 54.840 -0.009 0.000 0.917 283 L CB -0.683 41.370 42.059 -0.010 0.000 1.104 283 L HN 0.064 nan 8.230 nan 0.000 0.445 284 R N -0.826 119.670 120.500 -0.007 0.000 2.531 284 R HA 0.569 4.912 4.340 0.004 0.000 0.273 284 R C 0.665 176.964 176.300 -0.001 0.000 1.070 284 R CA 0.398 56.495 56.100 -0.005 0.000 1.112 284 R CB 0.572 30.867 30.300 -0.007 0.000 1.049 284 R HN 0.240 nan 8.270 nan 0.000 0.508 285 G N -0.034 108.766 108.800 0.000 0.000 2.526 285 G HA2 -0.214 3.749 3.960 0.004 0.000 0.250 285 G HA3 -0.214 3.749 3.960 0.004 0.000 0.250 285 G C -0.328 174.575 174.900 0.004 0.000 1.289 285 G CA -0.268 44.833 45.100 0.002 0.000 0.947 285 G HN 0.690 nan 8.290 nan 0.000 0.517 286 T N -1.857 112.700 114.554 0.006 0.000 3.624 286 T HA 0.601 4.953 4.350 0.004 0.000 0.244 286 T C 0.183 174.888 174.700 0.009 0.000 1.063 286 T CA -0.025 62.079 62.100 0.007 0.000 1.252 286 T CB 0.184 69.055 68.868 0.006 0.000 1.021 286 T HN 0.690 nan 8.240 nan 0.000 0.590 287 K N 1.489 121.896 120.400 0.011 0.000 2.219 287 K HA 0.643 4.966 4.320 0.004 0.000 0.258 287 K C 0.719 177.328 176.600 0.015 0.000 1.008 287 K CA -0.432 55.863 56.287 0.013 0.000 0.928 287 K CB 0.509 33.019 32.500 0.017 0.000 0.983 287 K HN 0.541 nan 8.250 nan 0.000 0.484 288 A N 1.934 124.764 122.820 0.015 0.000 2.511 288 A HA -0.008 4.314 4.320 0.004 0.000 0.242 288 A C 1.027 178.623 177.584 0.020 0.000 1.069 288 A CA -0.284 51.762 52.037 0.015 0.000 0.763 288 A CB 0.044 19.052 19.000 0.013 0.000 1.001 288 A HN 0.744 nan 8.150 nan 0.000 0.498 289 L N 2.732 123.967 121.223 0.019 0.000 2.189 289 L HA -0.165 4.178 4.340 0.004 0.000 0.214 289 L C 2.602 179.488 176.870 0.028 0.000 1.097 289 L CA 2.869 57.724 54.840 0.024 0.000 0.764 289 L CB -0.533 41.538 42.059 0.020 0.000 0.900 289 L HN 0.931 nan 8.230 nan 0.000 0.436 290 T N -4.513 110.054 114.554 0.022 0.000 3.081 290 T HA 0.025 4.378 4.350 0.004 0.000 0.250 290 T C 0.859 175.573 174.700 0.024 0.000 1.100 290 T CA -0.337 61.775 62.100 0.020 0.000 1.038 290 T CB -0.303 68.572 68.868 0.012 0.000 0.962 290 T HN 0.367 nan 8.240 nan 0.000 0.516 291 E N 1.594 121.809 120.200 0.026 0.000 2.414 291 E HA 0.234 4.587 4.350 0.004 0.000 0.263 291 E C -0.651 175.973 176.600 0.041 0.000 1.000 291 E CA -0.388 56.029 56.400 0.028 0.000 0.914 291 E CB 0.731 30.445 29.700 0.025 0.000 0.948 291 E HN 0.095 nan 8.360 nan 0.000 0.444 292 V N 5.778 125.716 119.914 0.040 0.000 2.614 292 V HA 0.094 4.216 4.120 0.004 0.000 0.291 292 V C 0.195 176.326 176.094 0.062 0.000 1.049 292 V CA -0.130 62.205 62.300 0.057 0.000 1.038 292 V CB 0.950 32.801 31.823 0.046 0.000 0.980 292 V HN 0.530 nan 8.190 nan 0.000 0.481 293 I N 6.618 127.241 120.570 0.088 0.000 2.418 293 I HA 0.420 4.593 4.170 0.004 0.000 0.287 293 I C -2.242 173.924 176.117 0.082 0.000 1.008 293 I CA -2.752 58.590 61.300 0.070 0.000 1.104 293 I CB 1.719 39.754 38.000 0.058 0.000 1.264 293 I HN 0.449 nan 8.210 nan 0.000 0.438 294 P HA 0.315 nan 4.420 nan 0.000 0.280 294 P C -0.742 176.576 177.300 0.029 0.000 1.244 294 P CA -0.409 62.724 63.100 0.055 0.000 0.784 294 P CB 1.302 33.025 31.700 0.038 0.000 0.913 295 L N 3.136 124.375 121.223 0.027 0.000 2.290 295 L HA 0.216 4.559 4.340 0.004 0.000 0.284 295 L C 1.646 178.505 176.870 -0.019 0.000 1.078 295 L CA -0.458 54.367 54.840 -0.025 0.000 0.815 295 L CB 0.707 42.730 42.059 -0.060 0.000 1.162 295 L HN 0.481 nan 8.230 nan 0.000 0.435 296 T N -1.402 113.133 114.554 -0.032 0.000 2.748 296 T HA 0.053 4.405 4.350 0.004 0.000 0.304 296 T C 1.003 175.686 174.700 -0.027 0.000 1.041 296 T CA -0.645 61.441 62.100 -0.024 0.000 1.033 296 T CB 1.146 69.998 68.868 -0.028 0.000 0.995 296 T HN 0.535 nan 8.240 nan 0.000 0.536 297 E N 0.500 120.689 120.200 -0.019 0.000 2.268 297 E HA -0.094 4.258 4.350 0.004 0.000 0.195 297 E C 1.944 178.528 176.600 -0.027 0.000 0.995 297 E CA 0.940 57.329 56.400 -0.018 0.000 0.836 297 E CB -0.017 29.676 29.700 -0.011 0.000 0.763 297 E HN 0.694 nan 8.360 nan 0.000 0.491 298 E N 1.046 121.228 120.200 -0.032 0.000 2.028 298 E HA -0.077 4.276 4.350 0.004 0.000 0.190 298 E C 2.007 178.576 176.600 -0.052 0.000 0.984 298 E CA 1.183 57.561 56.400 -0.037 0.000 0.800 298 E CB -0.542 29.137 29.700 -0.035 0.000 0.758 298 E HN 0.217 nan 8.360 nan 0.000 0.448 299 A N 1.007 123.787 122.820 -0.065 0.000 1.917 299 A HA -0.310 4.012 4.320 0.004 0.000 0.219 299 A C 2.144 179.666 177.584 -0.104 0.000 1.182 299 A CA 2.063 54.041 52.037 -0.100 0.000 0.633 299 A CB -0.678 18.248 19.000 -0.122 0.000 0.819 299 A HN 0.204 nan 8.150 nan 0.000 0.448 300 E N -0.646 119.509 120.200 -0.075 0.000 2.033 300 E HA -0.212 4.141 4.350 0.004 0.000 0.199 300 E C 1.899 178.473 176.600 -0.044 0.000 1.011 300 E CA 1.569 57.937 56.400 -0.052 0.000 0.815 300 E CB -0.379 29.307 29.700 -0.023 0.000 0.755 300 E HN 0.512 nan 8.360 nan 0.000 0.451 301 L N 1.100 122.301 121.223 -0.038 0.000 2.017 301 L HA -0.187 4.156 4.340 0.004 0.000 0.208 301 L C 2.220 179.066 176.870 -0.041 0.000 1.073 301 L CA 2.358 57.179 54.840 -0.032 0.000 0.745 301 L CB -0.701 41.342 42.059 -0.027 0.000 0.894 301 L HN 0.261 nan 8.230 nan 0.000 0.432 302 E N -0.734 119.435 120.200 -0.052 0.000 2.049 302 E HA -0.309 4.043 4.350 0.004 0.000 0.198 302 E C 2.194 178.757 176.600 -0.062 0.000 1.007 302 E CA 1.954 58.319 56.400 -0.058 0.000 0.809 302 E CB -0.358 29.301 29.700 -0.069 0.000 0.749 302 E HN 0.445 nan 8.360 nan 0.000 0.450 303 L N 0.752 121.928 121.223 -0.079 0.000 2.046 303 L HA -0.085 4.257 4.340 0.004 0.000 0.208 303 L C 2.246 179.092 176.870 -0.040 0.000 1.077 303 L CA 2.227 57.021 54.840 -0.077 0.000 0.747 303 L CB -0.926 41.061 42.059 -0.121 0.000 0.896 303 L HN 0.223 nan 8.230 nan 0.000 0.432 304 A N -0.980 121.821 122.820 -0.032 0.000 1.902 304 A HA -0.206 4.117 4.320 0.004 0.000 0.217 304 A C 2.197 179.765 177.584 -0.027 0.000 1.181 304 A CA 1.718 53.744 52.037 -0.019 0.000 0.623 304 A CB -0.566 18.426 19.000 -0.013 0.000 0.818 304 A HN 0.588 nan 8.150 nan 0.000 0.443 305 E N -0.142 120.037 120.200 -0.034 0.000 2.072 305 E HA -0.161 4.192 4.350 0.004 0.000 0.191 305 E C 1.711 178.278 176.600 -0.054 0.000 0.985 305 E CA 0.959 57.336 56.400 -0.040 0.000 0.801 305 E CB -0.204 29.473 29.700 -0.038 0.000 0.750 305 E HN 0.547 nan 8.360 nan 0.000 0.452 306 N N 0.953 119.623 118.700 -0.050 0.000 2.120 306 N HA -0.144 4.599 4.740 0.004 0.000 0.188 306 N C 1.768 177.244 175.510 -0.057 0.000 1.024 306 N CA 0.986 54.004 53.050 -0.052 0.000 0.852 306 N CB -0.188 38.283 38.487 -0.027 0.000 1.003 306 N HN 0.162 nan 8.380 nan 0.000 0.424 307 R N 0.862 121.340 120.500 -0.036 0.000 2.081 307 R HA -0.021 4.322 4.340 0.004 0.000 0.235 307 R C 1.921 178.187 176.300 -0.057 0.000 1.131 307 R CA 0.763 56.846 56.100 -0.029 0.000 0.960 307 R CB -0.036 30.261 30.300 -0.005 0.000 0.856 307 R HN 0.224 nan 8.270 nan 0.000 0.436 308 E N 0.973 121.137 120.200 -0.060 0.000 2.031 308 E HA -0.166 4.187 4.350 0.004 0.000 0.193 308 E C 2.060 178.586 176.600 -0.123 0.000 0.994 308 E CA 1.174 57.534 56.400 -0.066 0.000 0.800 308 E CB -0.177 29.494 29.700 -0.047 0.000 0.752 308 E HN 0.351 nan 8.360 nan 0.000 0.447 309 I N 0.953 121.420 120.570 -0.172 0.000 2.315 309 I HA -0.272 3.901 4.170 0.004 0.000 0.251 309 I C 2.176 177.948 176.117 -0.576 0.000 1.125 309 I CA 0.892 62.002 61.300 -0.316 0.000 1.392 309 I CB -0.225 37.599 38.000 -0.294 0.000 1.065 309 I HN 0.037 nan 8.210 nan 0.000 0.424 310 L N 0.014 120.996 121.223 -0.401 0.000 2.558 310 L HA -0.025 4.318 4.340 0.004 0.000 0.225 310 L C 2.183 178.969 176.870 -0.140 0.000 1.128 310 L CA 0.403 55.040 54.840 -0.339 0.000 0.868 310 L CB -0.420 41.581 42.059 -0.097 0.000 1.006 310 L HN 0.120 nan 8.230 nan 0.000 0.454 311 K N 0.588 120.921 120.400 -0.113 0.000 2.360 311 K HA -0.057 4.266 4.320 0.004 0.000 0.201 311 K C -0.003 176.601 176.600 0.007 0.000 1.046 311 K CA 0.944 57.211 56.287 -0.034 0.000 0.940 311 K CB 0.151 32.635 32.500 -0.026 0.000 0.748 311 K HN 0.414 nan 8.250 nan 0.000 0.465 312 E N -0.339 119.863 120.200 0.003 0.000 2.390 312 E HA 0.229 4.582 4.350 0.004 0.000 0.277 312 E C -2.695 174.005 176.600 0.166 0.000 0.939 312 E CA -2.193 54.254 56.400 0.079 0.000 0.769 312 E CB 2.173 31.922 29.700 0.082 0.000 1.251 312 E HN -0.107 nan 8.360 nan 0.000 0.450 313 P HA -0.056 nan 4.420 nan 0.000 0.268 313 P C -0.073 177.348 177.300 0.202 0.000 1.208 313 P CA -0.195 63.047 63.100 0.237 0.000 0.777 313 P CB 0.608 32.405 31.700 0.161 0.000 0.875 314 V N 3.324 123.306 119.914 0.112 0.000 2.763 314 V HA -0.030 4.093 4.120 0.004 0.000 0.306 314 V C 0.699 176.805 176.094 0.019 0.000 1.059 314 V CA 0.123 62.414 62.300 -0.015 0.000 1.138 314 V CB -0.663 30.989 31.823 -0.284 0.000 0.940 314 V HN 0.500 nan 8.190 nan 0.000 0.489 315 H N 4.289 123.381 119.070 0.037 0.000 2.757 315 H HA 0.423 4.982 4.556 0.004 0.000 0.370 315 H C 1.321 176.605 175.328 -0.073 0.000 1.172 315 H CA 0.198 56.242 56.048 -0.007 0.000 1.426 315 H CB 0.649 30.431 29.762 0.032 0.000 1.438 315 H HN 1.088 nan 8.280 nan 0.000 0.612 316 G N 0.876 109.672 108.800 -0.007 0.000 2.143 316 G HA2 -0.268 3.695 3.960 0.004 0.000 0.249 316 G HA3 -0.268 3.695 3.960 0.004 0.000 0.249 316 G C -0.148 174.555 174.900 -0.328 0.000 0.981 316 G CA 0.195 45.227 45.100 -0.115 0.000 0.665 316 G HN 0.471 nan 8.290 nan 0.000 0.528 317 V N 0.835 120.472 119.914 -0.462 0.000 2.383 317 V HA 0.705 4.828 4.120 0.004 0.000 0.275 317 V C -0.159 175.602 176.094 -0.555 0.000 1.036 317 V CA -0.522 61.580 62.300 -0.330 0.000 0.889 317 V CB 0.777 32.523 31.823 -0.127 0.000 0.985 317 V HN 0.256 nan 8.190 nan 0.000 0.459 318 Y N 2.846 123.206 120.300 0.101 0.000 2.553 318 Y HA 0.454 5.006 4.550 0.005 0.000 0.347 318 Y C -0.331 175.652 175.900 0.138 0.000 1.019 318 Y CA -1.335 56.845 58.100 0.133 0.000 1.032 318 Y CB 1.548 40.067 38.460 0.098 0.000 1.284 318 Y HN 0.629 nan 8.280 nan 0.000 0.466 319 Y N 2.012 122.455 120.300 0.238 0.000 2.346 319 Y HA 0.326 4.879 4.550 0.004 0.000 0.330 319 Y C -0.404 175.534 175.900 0.063 0.000 1.178 319 Y CA 0.152 58.303 58.100 0.086 0.000 1.331 319 Y CB 0.710 39.261 38.460 0.153 0.000 1.253 319 Y HN 0.586 nan 8.280 nan 0.000 0.529 320 D N 7.375 127.304 120.400 -0.786 0.000 2.505 320 D HA 0.282 4.925 4.640 0.004 0.000 0.250 320 D C -2.294 173.459 176.300 -0.911 0.000 1.164 320 D CA -2.349 51.285 54.000 -0.610 0.000 0.870 320 D CB 2.228 42.844 40.800 -0.306 0.000 1.160 320 D HN 0.316 nan 8.370 nan 0.000 0.549 321 P HA -0.135 nan 4.420 nan 0.000 0.216 321 P C 1.388 178.555 177.300 -0.223 0.000 1.150 321 P CA 1.119 64.000 63.100 -0.364 0.000 0.837 321 P CB 0.206 31.860 31.700 -0.077 0.000 0.786 322 S N -1.700 113.889 115.700 -0.185 0.000 2.500 322 S HA -0.079 4.393 4.470 0.004 0.000 0.239 322 S C 0.744 175.264 174.600 -0.133 0.000 0.989 322 S CA 0.736 58.864 58.200 -0.121 0.000 0.951 322 S CB -0.806 62.337 63.200 -0.094 0.000 0.759 322 S HN 0.119 nan 8.310 nan 0.000 0.523 323 K N 1.075 121.355 120.400 -0.199 0.000 2.267 323 K HA 0.404 4.727 4.320 0.004 0.000 0.246 323 K C -1.130 175.360 176.600 -0.184 0.000 0.954 323 K CA -0.908 55.274 56.287 -0.176 0.000 0.824 323 K CB 0.886 33.278 32.500 -0.181 0.000 1.167 323 K HN 0.132 nan 8.250 nan 0.000 0.431 324 D N 1.439 121.751 120.400 -0.147 0.000 2.372 324 D HA 0.059 4.701 4.640 0.004 0.000 0.243 324 D C -0.330 175.845 176.300 -0.207 0.000 1.121 324 D CA -0.148 53.761 54.000 -0.151 0.000 0.898 324 D CB 0.851 41.570 40.800 -0.135 0.000 1.202 324 D HN 0.017 nan 8.370 nan 0.000 0.428 325 L N 2.353 123.438 121.223 -0.230 0.000 2.312 325 L HA 0.373 4.716 4.340 0.004 0.000 0.281 325 L C -0.107 176.522 176.870 -0.403 0.000 1.070 325 L CA -0.180 54.456 54.840 -0.341 0.000 0.805 325 L CB 0.828 42.678 42.059 -0.349 0.000 1.174 325 L HN 0.256 nan 8.230 nan 0.000 0.434 326 I N 3.471 123.703 120.570 -0.564 0.000 2.465 326 I HA 0.603 4.776 4.170 0.004 0.000 0.291 326 I C -0.387 175.225 176.117 -0.841 0.000 1.014 326 I CA -0.707 60.163 61.300 -0.717 0.000 1.093 326 I CB 1.935 39.393 38.000 -0.904 0.000 1.267 326 I HN 0.660 nan 8.210 nan 0.000 0.431 327 A N 5.565 127.925 122.820 -0.768 0.000 2.319 327 A HA 0.574 4.897 4.320 0.004 0.000 0.310 327 A C -0.717 176.568 177.584 -0.499 0.000 1.152 327 A CA -0.472 51.108 52.037 -0.763 0.000 0.783 327 A CB 1.074 19.219 19.000 -1.426 0.000 1.184 327 A HN 0.760 nan 8.150 nan 0.000 0.474 328 E N 2.727 122.800 120.200 -0.212 0.000 2.171 328 E HA 0.624 4.977 4.350 0.004 0.000 0.271 328 E C -1.328 175.329 176.600 0.096 0.000 0.916 328 E CA -0.426 55.969 56.400 -0.009 0.000 0.774 328 E CB 1.127 30.903 29.700 0.127 0.000 1.128 328 E HN 0.659 nan 8.360 nan 0.000 0.403 329 I N 3.402 124.060 120.570 0.147 0.000 2.474 329 I HA 0.257 4.429 4.170 0.004 0.000 0.294 329 I C -0.754 175.519 176.117 0.259 0.000 1.005 329 I CA -0.870 60.574 61.300 0.241 0.000 1.113 329 I CB 1.930 40.080 38.000 0.250 0.000 1.289 329 I HN 0.417 nan 8.210 nan 0.000 0.436 330 Q N 4.676 124.649 119.800 0.289 0.000 2.353 330 Q HA 0.382 4.725 4.340 0.004 0.000 0.268 330 Q C -0.736 175.390 176.000 0.209 0.000 1.045 330 Q CA -0.785 55.152 55.803 0.222 0.000 0.811 330 Q CB 2.449 31.283 28.738 0.160 0.000 1.305 330 Q HN 0.335 nan 8.270 nan 0.000 0.447 331 K N 2.041 122.467 120.400 0.042 0.000 2.285 331 K HA 0.100 4.423 4.320 0.004 0.000 0.286 331 K C 0.088 176.495 176.600 -0.321 0.000 1.072 331 K CA -0.056 55.968 56.287 -0.438 0.000 0.913 331 K CB 0.665 32.845 32.500 -0.534 0.000 1.067 331 K HN 0.571 nan 8.250 nan 0.000 0.479 332 Q N 2.432 122.009 119.800 -0.372 0.000 2.402 332 Q HA 0.123 4.465 4.340 0.004 0.000 0.206 332 Q C 0.626 176.486 176.000 -0.233 0.000 0.919 332 Q CA 0.687 56.364 55.803 -0.208 0.000 0.923 332 Q CB 0.772 29.440 28.738 -0.117 0.000 1.048 332 Q HN 1.012 nan 8.270 nan 0.000 0.515 333 G N 1.041 109.619 108.800 -0.369 0.000 2.712 333 G HA2 -0.215 3.748 3.960 0.004 0.000 0.683 333 G HA3 -0.215 3.748 3.960 0.004 0.000 0.683 333 G C -0.447 174.344 174.900 -0.181 0.000 1.320 333 G CA -0.316 44.633 45.100 -0.253 0.000 0.847 333 G HN 0.111 nan 8.290 nan 0.000 0.553 334 Q N -1.767 117.975 119.800 -0.096 0.000 2.461 334 Q HA -0.240 4.102 4.340 0.004 0.000 0.264 334 Q C 1.831 177.819 176.000 -0.019 0.000 1.085 334 Q CA 2.907 58.687 55.803 -0.040 0.000 1.006 334 Q CB -1.919 26.792 28.738 -0.046 0.000 1.437 334 Q HN 2.990 nan 8.270 nan 0.000 0.514 335 G N -1.037 107.748 108.800 -0.025 0.000 2.159 335 G HA2 -0.285 3.678 3.960 0.004 0.000 0.256 335 G HA3 -0.285 3.678 3.960 0.004 0.000 0.256 335 G C -0.030 174.914 174.900 0.073 0.000 0.977 335 G CA 0.510 45.667 45.100 0.094 0.000 0.652 335 G HN 0.263 nan 8.290 nan 0.000 0.531 336 Q N -0.842 118.874 119.800 -0.140 0.000 2.241 336 Q HA 0.661 5.004 4.340 0.004 0.000 0.254 336 Q C -0.566 175.282 176.000 -0.252 0.000 0.917 336 Q CA -0.224 55.543 55.803 -0.061 0.000 0.919 336 Q CB 1.144 29.855 28.738 -0.046 0.000 1.237 336 Q HN 0.449 nan 8.270 nan 0.000 0.434 337 W N 0.533 121.938 121.300 0.175 0.000 2.883 337 W HA 0.472 5.134 4.660 0.004 0.000 0.335 337 W C -0.268 176.387 176.519 0.226 0.000 1.083 337 W CA -0.679 56.790 57.345 0.208 0.000 1.233 337 W CB 1.488 31.109 29.460 0.268 0.000 1.412 337 W HN 0.439 nan 8.180 nan 0.000 0.490 338 T N -0.029 114.751 114.554 0.376 0.000 2.856 338 T HA 0.792 5.144 4.350 0.004 0.000 0.283 338 T C -1.091 173.773 174.700 0.274 0.000 1.008 338 T CA -0.650 61.600 62.100 0.251 0.000 0.997 338 T CB 1.488 70.441 68.868 0.143 0.000 0.992 338 T HN 0.420 nan 8.240 nan 0.000 0.454 339 Y N -0.055 120.268 120.300 0.038 0.000 2.609 339 Y HA 0.845 5.397 4.550 0.004 0.000 0.342 339 Y C -1.311 174.518 175.900 -0.118 0.000 1.058 339 Y CA -1.543 56.546 58.100 -0.019 0.000 1.055 339 Y CB 1.545 40.016 38.460 0.017 0.000 1.292 339 Y HN 0.618 nan 8.280 nan 0.000 0.476 340 Q N 1.856 121.643 119.800 -0.021 0.000 2.284 340 Q HA 0.622 4.965 4.340 0.004 0.000 0.269 340 Q C -1.603 174.429 176.000 0.053 0.000 1.026 340 Q CA -0.473 55.294 55.803 -0.059 0.000 0.831 340 Q CB 3.147 31.839 28.738 -0.078 0.000 1.322 340 Q HN 0.752 nan 8.270 nan 0.000 0.419 341 I N 3.587 124.190 120.570 0.054 0.000 2.404 341 I HA 0.668 4.840 4.170 0.004 0.000 0.293 341 I C -0.956 175.136 176.117 -0.042 0.000 0.992 341 I CA -1.003 60.235 61.300 -0.104 0.000 1.149 341 I CB 0.739 38.748 38.000 0.015 0.000 1.315 341 I HN 0.692 nan 8.210 nan 0.000 0.446 342 Y N 2.989 123.181 120.300 -0.181 0.000 2.779 342 Y HA 0.384 4.937 4.550 0.004 0.000 0.340 342 Y C -0.598 175.185 175.900 -0.195 0.000 1.252 342 Y CA -0.982 57.019 58.100 -0.164 0.000 1.072 342 Y CB 0.888 39.275 38.460 -0.121 0.000 1.343 342 Y HN 0.466 nan 8.280 nan 0.000 0.450 343 Q N -0.473 119.382 119.800 0.091 0.000 2.288 343 Q HA 0.293 4.635 4.340 0.004 0.000 0.256 343 Q C -0.758 175.310 176.000 0.114 0.000 0.835 343 Q CA 0.044 55.840 55.803 -0.012 0.000 0.958 343 Q CB 1.524 30.192 28.738 -0.116 0.000 1.125 343 Q HN 0.532 nan 8.270 nan 0.000 0.513 344 E N 1.989 122.279 120.200 0.149 0.000 2.234 344 E HA 0.289 4.641 4.350 0.004 0.000 0.266 344 E C -2.629 173.903 176.600 -0.112 0.000 0.877 344 E CA -2.304 54.116 56.400 0.033 0.000 0.758 344 E CB 1.942 31.639 29.700 -0.005 0.000 1.170 344 E HN -0.045 nan 8.360 nan 0.000 0.415 345 P HA -0.045 nan 4.420 nan 0.000 0.261 345 P C -0.132 176.867 177.300 -0.501 0.000 1.183 345 P CA 0.495 63.183 63.100 -0.687 0.000 0.761 345 P CB 0.074 31.431 31.700 -0.572 0.000 0.785 346 F N 0.135 119.833 119.950 -0.420 0.000 2.656 346 F HA -0.215 4.315 4.527 0.004 0.000 0.381 346 F C 0.654 176.311 175.800 -0.239 0.000 0.603 346 F CA 0.836 58.650 58.000 -0.310 0.000 1.335 346 F CB -1.608 37.186 39.000 -0.342 0.000 1.836 346 F HN 0.335 nan 8.300 nan 0.000 0.290 347 K N 1.562 121.916 120.400 -0.077 0.000 2.526 347 K HA 0.255 4.577 4.320 0.004 0.000 0.214 347 K C -0.293 176.319 176.600 0.020 0.000 1.088 347 K CA -0.468 55.799 56.287 -0.033 0.000 1.058 347 K CB 0.315 32.800 32.500 -0.026 0.000 1.653 347 K HN 0.056 nan 8.250 nan 0.000 0.521 348 N N 2.011 120.739 118.700 0.047 0.000 2.492 348 N HA 0.038 4.780 4.740 0.004 0.000 0.262 348 N C 0.804 176.385 175.510 0.119 0.000 1.202 348 N CA 0.140 53.262 53.050 0.121 0.000 0.926 348 N CB 1.228 39.793 38.487 0.129 0.000 1.078 348 N HN 0.332 nan 8.380 nan 0.000 0.454 349 L N 0.727 122.037 121.223 0.146 0.000 2.354 349 L HA 0.166 4.509 4.340 0.004 0.000 0.212 349 L C 0.933 177.968 176.870 0.275 0.000 1.091 349 L CA 0.707 55.672 54.840 0.208 0.000 0.828 349 L CB 0.151 42.311 42.059 0.169 0.000 0.973 349 L HN 0.509 nan 8.230 nan 0.000 0.461 350 K N -0.533 119.998 120.400 0.220 0.000 2.587 350 K HA 0.358 4.680 4.320 0.004 0.000 0.276 350 K C -1.432 175.194 176.600 0.043 0.000 0.956 350 K CA -0.410 55.983 56.287 0.177 0.000 0.857 350 K CB 2.110 34.778 32.500 0.280 0.000 1.431 350 K HN -0.074 nan 8.250 nan 0.000 0.420 351 T N -0.966 113.536 114.554 -0.086 0.000 2.900 351 T HA 0.864 5.217 4.350 0.004 0.000 0.303 351 T C -0.238 174.133 174.700 -0.547 0.000 1.142 351 T CA -0.439 61.470 62.100 -0.317 0.000 1.007 351 T CB 1.991 70.776 68.868 -0.138 0.000 1.156 351 T HN 0.765 nan 8.240 nan 0.000 0.490 352 G N 0.716 108.910 108.800 -1.009 0.000 2.554 352 G HA2 0.672 4.635 3.960 0.004 0.000 0.306 352 G HA3 0.672 4.635 3.960 0.004 0.000 0.306 352 G C -2.135 172.552 174.900 -0.355 0.000 1.320 352 G CA -1.102 43.525 45.100 -0.789 0.000 0.800 352 G HN 0.801 nan 8.290 nan 0.000 0.481 353 K N -0.712 119.741 120.400 0.088 0.000 2.464 353 K HA 0.519 4.842 4.320 0.004 0.000 0.253 353 K C -2.147 174.703 176.600 0.416 0.000 0.933 353 K CA -0.775 55.668 56.287 0.259 0.000 0.801 353 K CB 3.079 35.661 32.500 0.137 0.000 1.271 353 K HN 0.548 nan 8.250 nan 0.000 0.430 354 Y N 0.734 121.219 120.300 0.309 0.000 2.406 354 Y HA 0.582 5.134 4.550 0.004 0.000 0.340 354 Y C -1.640 174.434 175.900 0.291 0.000 0.975 354 Y CA -0.638 57.611 58.100 0.247 0.000 1.056 354 Y CB 1.770 40.338 38.460 0.181 0.000 1.210 354 Y HN 0.701 nan 8.280 nan 0.000 0.448 355 A N 6.907 129.484 122.820 -0.405 0.000 2.318 355 A HA 0.610 4.932 4.320 0.004 0.000 0.324 355 A C -0.612 176.653 177.584 -0.530 0.000 1.170 355 A CA -1.022 50.870 52.037 -0.241 0.000 0.810 355 A CB 0.555 19.475 19.000 -0.134 0.000 1.198 355 A HN 0.954 nan 8.150 nan 0.000 0.484 356 R N 2.884 123.322 120.500 -0.104 0.000 2.644 356 R HA 0.094 4.437 4.340 0.004 0.000 0.265 356 R C -0.168 176.080 176.300 -0.086 0.000 0.985 356 R CA 0.109 56.211 56.100 0.003 0.000 1.097 356 R CB 0.091 30.499 30.300 0.180 0.000 0.931 356 R HN 0.548 nan 8.270 nan 0.000 0.419 357 M N 1.710 121.313 119.600 0.005 0.000 2.163 357 M HA 0.159 4.642 4.480 0.004 0.000 0.305 357 M C 0.762 177.074 176.300 0.019 0.000 1.166 357 M CA -0.360 54.946 55.300 0.010 0.000 1.132 357 M CB 0.358 32.998 32.600 0.066 0.000 1.413 357 M HN 0.681 nan 8.290 nan 0.000 0.478 358 R N 0.065 120.573 120.500 0.013 0.000 2.623 358 R HA 0.212 4.555 4.340 0.004 0.000 0.271 358 R C 0.633 176.949 176.300 0.026 0.000 1.043 358 R CA 1.146 57.255 56.100 0.016 0.000 1.083 358 R CB 0.074 30.380 30.300 0.010 0.000 0.974 358 R HN 0.938 nan 8.270 nan 0.000 0.436 359 G N 2.299 111.120 108.800 0.035 0.000 2.295 359 G HA2 -0.239 3.724 3.960 0.004 0.000 0.287 359 G HA3 -0.239 3.724 3.960 0.004 0.000 0.287 359 G C 0.218 175.136 174.900 0.030 0.000 1.055 359 G CA 0.327 45.450 45.100 0.038 0.000 0.922 359 G HN 0.845 nan 8.290 nan 0.000 0.503 360 A N -1.124 121.725 122.820 0.048 0.000 2.671 360 A HA 0.548 4.871 4.320 0.004 0.000 0.265 360 A C 1.176 178.790 177.584 0.051 0.000 1.148 360 A CA 1.263 53.307 52.037 0.013 0.000 0.977 360 A CB -0.034 18.982 19.000 0.027 0.000 1.242 360 A HN 0.996 nan 8.150 nan 0.000 0.591 361 H N 2.136 121.206 119.070 -0.000 0.000 2.252 361 H HA -0.179 4.379 4.556 0.004 0.000 0.292 361 H C 2.013 177.343 175.328 0.003 0.000 1.082 361 H CA 3.081 59.134 56.048 0.009 0.000 1.229 361 H CB -0.417 29.346 29.762 0.000 0.000 1.353 361 H HN 0.377 nan 8.280 nan 0.000 0.488 362 T N -2.300 111.969 114.554 -0.474 0.000 3.160 362 T HA -0.026 4.327 4.350 0.004 0.000 0.257 362 T C 0.749 175.291 174.700 -0.263 0.000 1.147 362 T CA 0.323 62.128 62.100 -0.491 0.000 1.064 362 T CB -0.289 68.394 68.868 -0.307 0.000 0.949 362 T HN 0.262 nan 8.240 nan 0.000 0.526 363 N N 1.217 119.802 118.700 -0.192 0.000 2.626 363 N HA 0.207 4.949 4.740 0.004 0.000 0.249 363 N C -0.285 175.171 175.510 -0.089 0.000 1.021 363 N CA -0.281 52.655 53.050 -0.189 0.000 0.886 363 N CB 1.510 39.816 38.487 -0.302 0.000 1.149 363 N HN -0.029 nan 8.380 nan 0.000 0.517 364 D N 1.924 122.327 120.400 0.005 0.000 2.104 364 D HA -0.134 4.509 4.640 0.004 0.000 0.194 364 D C 1.831 178.217 176.300 0.143 0.000 0.994 364 D CA 1.197 55.316 54.000 0.198 0.000 0.830 364 D CB 0.351 41.287 40.800 0.227 0.000 0.959 364 D HN 0.313 nan 8.370 nan 0.000 0.452 365 V N 0.775 120.728 119.914 0.064 0.000 2.380 365 V HA -0.259 3.863 4.120 0.004 0.000 0.251 365 V C 2.426 178.503 176.094 -0.028 0.000 1.063 365 V CA 1.737 64.109 62.300 0.119 0.000 1.055 365 V CB -0.439 31.495 31.823 0.186 0.000 0.657 365 V HN 0.212 nan 8.190 nan 0.000 0.455 366 K N -0.265 119.913 120.400 -0.371 0.000 2.001 366 K HA -0.228 4.094 4.320 0.004 0.000 0.208 366 K C 2.330 178.809 176.600 -0.202 0.000 1.048 366 K CA 1.728 57.660 56.287 -0.592 0.000 0.932 366 K CB -0.152 31.848 32.500 -0.833 0.000 0.715 366 K HN 0.516 nan 8.250 nan 0.000 0.437 367 Q N 0.393 120.128 119.800 -0.109 0.000 2.077 367 Q HA -0.212 4.130 4.340 0.004 0.000 0.206 367 Q C 2.134 177.894 176.000 -0.400 0.000 0.989 367 Q CA 1.649 57.415 55.803 -0.061 0.000 0.853 367 Q CB -0.189 28.670 28.738 0.201 0.000 0.907 367 Q HN 0.228 nan 8.270 nan 0.000 0.418 368 L N 0.669 121.588 121.223 -0.506 0.000 2.017 368 L HA -0.188 4.155 4.340 0.004 0.000 0.208 368 L C 2.535 179.297 176.870 -0.180 0.000 1.073 368 L CA 2.545 57.035 54.840 -0.583 0.000 0.745 368 L CB -1.165 40.699 42.059 -0.325 0.000 0.894 368 L HN 0.430 nan 8.230 nan 0.000 0.432 369 T N -3.336 111.312 114.554 0.157 0.000 2.720 369 T HA -0.226 4.127 4.350 0.004 0.000 0.268 369 T C 1.658 176.368 174.700 0.017 0.000 1.037 369 T CA 1.558 63.871 62.100 0.354 0.000 1.144 369 T CB -0.696 68.460 68.868 0.481 0.000 0.864 369 T HN 0.532 nan 8.240 nan 0.000 0.444 370 E N 1.598 121.732 120.200 -0.111 0.000 2.153 370 E HA 0.008 4.361 4.350 0.004 0.000 0.194 370 E C 2.596 178.887 176.600 -0.514 0.000 0.988 370 E CA 0.973 57.251 56.400 -0.204 0.000 0.811 370 E CB -0.361 29.314 29.700 -0.040 0.000 0.746 370 E HN 0.740 nan 8.360 nan 0.000 0.466 371 A N 0.947 123.294 122.820 -0.788 0.000 1.897 371 A HA -0.094 4.228 4.320 0.004 0.000 0.215 371 A C 2.509 179.781 177.584 -0.520 0.000 1.181 371 A CA 0.836 52.240 52.037 -1.056 0.000 0.620 371 A CB -0.552 17.842 19.000 -1.009 0.000 0.821 371 A HN 0.102 nan 8.150 nan 0.000 0.443 372 V N 0.400 120.107 119.914 -0.345 0.000 2.287 372 V HA -0.348 3.774 4.120 0.004 0.000 0.248 372 V C 2.658 178.693 176.094 -0.099 0.000 1.053 372 V CA 2.343 64.451 62.300 -0.320 0.000 1.027 372 V CB -1.004 30.636 31.823 -0.306 0.000 0.646 372 V HN 0.649 nan 8.190 nan 0.000 0.447 373 Q N -0.264 119.478 119.800 -0.097 0.000 2.124 373 Q HA -0.257 4.086 4.340 0.004 0.000 0.202 373 Q C 2.368 178.423 176.000 0.091 0.000 0.977 373 Q CA 1.693 57.510 55.803 0.024 0.000 0.850 373 Q CB -0.243 28.315 28.738 -0.300 0.000 0.901 373 Q HN 0.605 nan 8.270 nan 0.000 0.429 374 K N 1.087 121.430 120.400 -0.095 0.000 2.062 374 K HA -0.104 4.218 4.320 0.004 0.000 0.205 374 K C 1.956 178.450 176.600 -0.177 0.000 1.051 374 K CA 0.889 57.107 56.287 -0.115 0.000 0.941 374 K CB 0.023 32.406 32.500 -0.195 0.000 0.719 374 K HN 0.137 nan 8.250 nan 0.000 0.440 375 I N 0.871 121.306 120.570 -0.225 0.000 2.315 375 I HA -0.213 3.959 4.170 0.004 0.000 0.248 375 I C 2.059 178.168 176.117 -0.013 0.000 1.117 375 I CA 1.205 62.366 61.300 -0.232 0.000 1.404 375 I CB -0.321 37.567 38.000 -0.186 0.000 1.071 375 I HN 0.192 nan 8.210 nan 0.000 0.419 376 T N -0.136 114.498 114.554 0.134 0.000 2.777 376 T HA -0.141 4.212 4.350 0.004 0.000 0.266 376 T C 1.936 176.514 174.700 -0.203 0.000 1.040 376 T CA 1.889 63.998 62.100 0.015 0.000 1.141 376 T CB -0.312 68.533 68.868 -0.039 0.000 0.868 376 T HN 0.333 nan 8.240 nan 0.000 0.444 377 T N 2.121 116.645 114.554 -0.049 0.000 2.746 377 T HA -0.075 4.278 4.350 0.004 0.000 0.267 377 T C 1.959 176.631 174.700 -0.046 0.000 1.039 377 T CA 1.081 63.196 62.100 0.026 0.000 1.142 377 T CB -0.221 68.800 68.868 0.255 0.000 0.866 377 T HN 0.534 nan 8.240 nan 0.000 0.444 378 E N 0.924 121.064 120.200 -0.100 0.000 2.077 378 E HA -0.113 4.239 4.350 0.004 0.000 0.193 378 E C 2.481 179.016 176.600 -0.107 0.000 0.989 378 E CA 1.160 57.479 56.400 -0.135 0.000 0.800 378 E CB -0.221 29.168 29.700 -0.519 0.000 0.746 378 E HN 0.374 nan 8.360 nan 0.000 0.452 379 S N 0.980 116.631 115.700 -0.080 0.000 2.359 379 S HA -0.183 4.289 4.470 0.004 0.000 0.224 379 S C 2.066 176.583 174.600 -0.138 0.000 1.035 379 S CA 1.082 59.319 58.200 0.062 0.000 1.018 379 S CB -0.299 62.949 63.200 0.080 0.000 0.876 379 S HN 0.190 nan 8.310 nan 0.000 0.448 380 I N 1.145 121.517 120.570 -0.329 0.000 2.127 380 I HA -0.162 4.011 4.170 0.004 0.000 0.241 380 I C 2.406 178.274 176.117 -0.415 0.000 1.075 380 I CA 1.346 62.333 61.300 -0.522 0.000 1.334 380 I CB -0.799 36.747 38.000 -0.757 0.000 1.040 380 I HN 0.210 nan 8.210 nan 0.000 0.405 381 V N 1.400 121.100 119.914 -0.356 0.000 2.282 381 V HA -0.309 3.813 4.120 0.004 0.000 0.249 381 V C 2.275 178.291 176.094 -0.130 0.000 1.057 381 V CA 2.174 64.348 62.300 -0.209 0.000 1.032 381 V CB -0.471 31.343 31.823 -0.016 0.000 0.645 381 V HN 0.353 nan 8.190 nan 0.000 0.447 382 I N -2.099 118.267 120.570 -0.339 0.000 2.339 382 I HA -0.131 4.041 4.170 0.004 0.000 0.245 382 I C 2.086 177.675 176.117 -0.880 0.000 1.096 382 I CA 1.411 62.304 61.300 -0.679 0.000 1.408 382 I CB -0.240 36.931 38.000 -1.382 0.000 1.092 382 I HN 0.379 nan 8.210 nan 0.000 0.423 383 W N 0.189 121.178 121.300 -0.518 0.000 2.975 383 W HA 0.372 5.035 4.660 0.004 0.000 0.316 383 W C 1.430 177.404 176.519 -0.908 0.000 1.131 383 W CA 0.618 57.477 57.345 -0.811 0.000 1.624 383 W CB -0.216 28.773 29.460 -0.785 0.000 1.038 383 W HN 0.316 nan 8.180 nan 0.000 0.571 384 G N 2.388 110.802 108.800 -0.643 0.000 2.153 384 G HA2 -0.315 3.648 3.960 0.004 0.000 0.252 384 G HA3 -0.315 3.648 3.960 0.004 0.000 0.252 384 G C 0.097 174.867 174.900 -0.216 0.000 0.994 384 G CA 0.958 45.823 45.100 -0.392 0.000 0.698 384 G HN 0.387 nan 8.290 nan 0.000 0.521 385 K N -1.352 118.885 120.400 -0.271 0.000 2.536 385 K HA 0.763 5.086 4.320 0.004 0.000 0.269 385 K C -0.149 176.270 176.600 -0.302 0.000 0.965 385 K CA -0.455 55.712 56.287 -0.200 0.000 0.860 385 K CB 1.028 33.519 32.500 -0.015 0.000 1.423 385 K HN 0.370 nan 8.250 nan 0.000 0.438 386 T N -0.603 113.793 114.554 -0.263 0.000 2.922 386 T HA 0.579 4.932 4.350 0.004 0.000 0.285 386 T C -2.235 172.395 174.700 -0.117 0.000 1.005 386 T CA -1.579 60.384 62.100 -0.227 0.000 1.061 386 T CB 1.107 69.865 68.868 -0.184 0.000 1.007 386 T HN 0.539 nan 8.240 nan 0.000 0.502 387 P HA 0.408 nan 4.420 nan 0.000 0.285 387 P C -1.123 176.100 177.300 -0.128 0.000 1.285 387 P CA -0.949 62.025 63.100 -0.210 0.000 0.854 387 P CB 1.314 32.779 31.700 -0.392 0.000 1.180 388 K N 0.890 121.169 120.400 -0.201 0.000 2.172 388 K HA 0.400 4.723 4.320 0.004 0.000 0.276 388 K C -0.936 175.568 176.600 -0.161 0.000 1.013 388 K CA -0.483 55.748 56.287 -0.095 0.000 0.913 388 K CB 0.266 32.687 32.500 -0.132 0.000 1.055 388 K HN 0.224 nan 8.250 nan 0.000 0.461 389 F N 2.395 122.261 119.950 -0.139 0.000 2.397 389 F HA 0.345 4.875 4.527 0.004 0.000 0.331 389 F C 0.348 176.038 175.800 -0.183 0.000 1.090 389 F CA -0.481 57.431 58.000 -0.147 0.000 1.065 389 F CB 1.436 40.362 39.000 -0.123 0.000 1.184 389 F HN 0.279 nan 8.300 nan 0.000 0.499 390 K N 3.907 124.301 120.400 -0.009 0.000 2.404 390 K HA 0.456 4.779 4.320 0.004 0.000 0.257 390 K C -1.292 175.298 176.600 -0.018 0.000 1.026 390 K CA -0.273 55.986 56.287 -0.046 0.000 0.951 390 K CB 0.820 33.308 32.500 -0.020 0.000 1.203 390 K HN 0.467 nan 8.250 nan 0.000 0.446 391 L N 5.089 126.235 121.223 -0.128 0.000 2.264 391 L HA 0.322 4.665 4.340 0.004 0.000 0.289 391 L C -1.681 175.205 176.870 0.026 0.000 1.044 391 L CA -1.957 52.802 54.840 -0.135 0.000 0.807 391 L CB 0.969 42.739 42.059 -0.482 0.000 1.192 391 L HN 0.361 nan 8.230 nan 0.000 0.425 392 P HA 0.138 nan 4.420 nan 0.000 0.228 392 P C -0.478 176.933 177.300 0.185 0.000 1.748 392 P CA 0.449 63.645 63.100 0.160 0.000 0.909 392 P CB 0.251 32.072 31.700 0.202 0.000 1.882 393 I N -0.912 119.769 120.570 0.185 0.000 2.802 393 I HA 0.290 4.462 4.170 0.004 0.000 0.298 393 I C -0.559 175.637 176.117 0.131 0.000 1.176 393 I CA -1.328 60.084 61.300 0.187 0.000 1.025 393 I CB 3.150 41.281 38.000 0.219 0.000 1.243 393 I HN -0.147 nan 8.210 nan 0.000 0.424 394 Q N 5.922 125.745 119.800 0.038 0.000 2.332 394 Q HA 0.084 4.426 4.340 0.004 0.000 0.263 394 Q C 0.861 176.619 176.000 -0.404 0.000 0.979 394 Q CA 0.067 55.810 55.803 -0.099 0.000 0.885 394 Q CB 1.384 30.107 28.738 -0.025 0.000 1.218 394 Q HN 0.705 nan 8.270 nan 0.000 0.405 395 K N 3.188 123.124 120.400 -0.774 0.000 2.032 395 K HA -0.326 3.997 4.320 0.004 0.000 0.218 395 K C 1.131 177.391 176.600 -0.567 0.000 1.054 395 K CA 2.494 58.021 56.287 -1.266 0.000 0.941 395 K CB 0.121 32.215 32.500 -0.676 0.000 0.720 395 K HN 0.673 nan 8.250 nan 0.000 0.449 396 E N -0.034 119.992 120.200 -0.291 0.000 2.038 396 E HA -0.159 4.193 4.350 0.004 0.000 0.195 396 E C 2.061 178.577 176.600 -0.141 0.000 1.000 396 E CA 2.153 58.446 56.400 -0.179 0.000 0.803 396 E CB -0.709 28.921 29.700 -0.116 0.000 0.750 396 E HN 0.393 nan 8.360 nan 0.000 0.448 397 T N 0.759 115.294 114.554 -0.031 0.000 2.624 397 T HA -0.239 4.114 4.350 0.004 0.000 0.268 397 T C 1.371 176.204 174.700 0.220 0.000 1.041 397 T CA 1.545 63.746 62.100 0.168 0.000 1.159 397 T CB -0.592 68.417 68.868 0.235 0.000 0.863 397 T HN 0.413 nan 8.240 nan 0.000 0.434 398 W N 2.031 123.298 121.300 -0.054 0.000 2.355 398 W HA -0.124 4.538 4.660 0.004 0.000 0.309 398 W C 1.857 178.402 176.519 0.043 0.000 1.206 398 W CA 1.406 58.736 57.345 -0.025 0.000 1.284 398 W CB -0.240 29.119 29.460 -0.167 0.000 1.145 398 W HN 0.419 nan 8.180 nan 0.000 0.502 399 E N -0.476 119.690 120.200 -0.057 0.000 2.268 399 E HA -0.146 4.207 4.350 0.004 0.000 0.195 399 E C 2.009 178.417 176.600 -0.321 0.000 0.995 399 E CA 1.602 57.928 56.400 -0.123 0.000 0.836 399 E CB -0.142 29.494 29.700 -0.106 0.000 0.763 399 E HN 0.160 nan 8.360 nan 0.000 0.491 400 T N -0.503 113.810 114.554 -0.401 0.000 2.896 400 T HA -0.060 4.292 4.350 0.004 0.000 0.263 400 T C 0.850 175.071 174.700 -0.798 0.000 1.050 400 T CA 0.688 62.350 62.100 -0.730 0.000 1.140 400 T CB 0.056 68.180 68.868 -1.240 0.000 0.877 400 T HN 0.342 nan 8.240 nan 0.000 0.457 401 W N 0.100 121.249 121.300 -0.251 0.000 2.725 401 W HA 0.268 4.930 4.660 0.003 0.000 0.336 401 W C 1.668 177.932 176.519 -0.425 0.000 1.012 401 W CA -0.962 56.216 57.345 -0.278 0.000 1.566 401 W CB -0.446 29.000 29.460 -0.024 0.000 1.068 401 W HN 0.396 nan 8.180 nan 0.000 0.546 402 W N 2.019 122.978 121.300 -0.569 0.000 2.364 402 W HA -0.201 4.461 4.660 0.004 0.000 0.281 402 W C 1.435 177.722 176.519 -0.386 0.000 1.219 402 W CA 2.126 58.991 57.345 -0.801 0.000 1.220 402 W CB -1.818 26.386 29.460 -2.094 0.000 1.127 402 W HN -0.138 nan 8.180 nan 0.000 0.556 403 T N -1.445 112.307 114.554 -1.337 0.000 3.085 403 T HA -0.086 4.267 4.350 0.004 0.000 0.263 403 T C 1.361 175.847 174.700 -0.357 0.000 1.127 403 T CA 1.046 62.567 62.100 -0.965 0.000 1.103 403 T CB -0.294 67.872 68.868 -1.171 0.000 0.921 403 T HN -0.031 nan 8.240 nan 0.000 0.510 404 E N 0.908 120.775 120.200 -0.555 0.000 2.347 404 E HA -0.007 4.346 4.350 0.004 0.000 0.196 404 E C 0.588 176.760 176.600 -0.713 0.000 1.008 404 E CA 0.911 56.922 56.400 -0.649 0.000 0.852 404 E CB -0.192 28.926 29.700 -0.970 0.000 0.783 404 E HN 0.869 nan 8.360 nan 0.000 0.505 405 Y N -2.573 117.775 120.300 0.079 0.000 2.471 405 Y HA 0.172 4.725 4.550 0.004 0.000 0.249 405 Y C 0.949 176.936 175.900 0.145 0.000 1.116 405 Y CA -0.993 57.160 58.100 0.088 0.000 1.240 405 Y CB 0.178 38.677 38.460 0.065 0.000 1.251 405 Y HN -0.028 nan 8.280 nan 0.000 0.527 406 W N 3.723 125.087 121.300 0.107 0.000 2.158 406 W HA 0.098 4.760 4.660 0.004 0.000 0.339 406 W C 0.065 176.640 176.519 0.094 0.000 1.294 406 W CA 0.941 58.398 57.345 0.187 0.000 1.231 406 W CB 0.913 30.570 29.460 0.329 0.000 1.143 406 W HN 0.264 nan 8.180 nan 0.000 0.571 407 Q N 2.722 122.225 119.800 -0.495 0.000 2.040 407 Q HA 0.204 4.546 4.340 0.004 0.000 0.212 407 Q C 0.044 175.779 176.000 -0.442 0.000 0.766 407 Q CA -0.247 55.363 55.803 -0.321 0.000 0.967 407 Q CB 1.269 29.863 28.738 -0.240 0.000 1.202 407 Q HN 0.360 nan 8.270 nan 0.000 0.446 408 A N 0.666 122.994 122.820 -0.820 0.000 2.293 408 A HA 0.373 4.695 4.320 0.004 0.000 0.302 408 A C 1.179 178.532 177.584 -0.386 0.000 1.119 408 A CA 0.002 51.507 52.037 -0.886 0.000 0.823 408 A CB 0.597 18.324 19.000 -2.122 0.000 1.097 408 A HN 0.227 nan 8.150 nan 0.000 0.491 409 T N -1.131 113.188 114.554 -0.392 0.000 3.035 409 T HA 0.002 4.354 4.350 0.004 0.000 0.268 409 T C 0.543 175.348 174.700 0.176 0.000 1.109 409 T CA 0.734 62.819 62.100 -0.026 0.000 1.119 409 T CB -0.438 68.474 68.868 0.073 0.000 0.900 409 T HN 0.681 nan 8.240 nan 0.000 0.503 410 W N 0.279 121.877 121.300 0.497 0.000 2.703 410 W HA 0.760 5.422 4.660 0.004 0.000 0.359 410 W C -1.091 175.824 176.519 0.659 0.000 1.168 410 W CA -1.850 55.801 57.345 0.510 0.000 1.177 410 W CB 0.736 30.509 29.460 0.523 0.000 1.434 410 W HN -0.085 nan 8.180 nan 0.000 0.618 411 I N 2.396 123.496 120.570 0.883 0.000 2.571 411 I HA 0.233 4.405 4.170 0.004 0.000 0.289 411 I C -2.142 174.148 176.117 0.287 0.000 1.115 411 I CA -2.102 59.501 61.300 0.505 0.000 1.045 411 I CB 2.549 40.616 38.000 0.112 0.000 1.238 411 I HN 0.008 nan 8.210 nan 0.000 0.424 412 P HA 0.340 nan 4.420 nan 0.000 0.284 412 P C -1.012 176.057 177.300 -0.386 0.000 1.292 412 P CA -0.419 62.702 63.100 0.035 0.000 0.800 412 P CB 1.133 32.968 31.700 0.224 0.000 1.188 413 E N -0.593 119.444 120.200 -0.272 0.000 2.250 413 E HA 0.439 4.791 4.350 0.004 0.000 0.269 413 E C -0.616 175.792 176.600 -0.320 0.000 1.018 413 E CA 0.054 56.166 56.400 -0.479 0.000 0.873 413 E CB 0.785 30.334 29.700 -0.251 0.000 1.134 413 E HN 0.500 nan 8.360 nan 0.000 0.403 414 W N -0.030 121.126 121.300 -0.240 0.000 3.146 414 W HA 0.514 5.177 4.660 0.006 0.000 0.319 414 W C -1.009 175.166 176.519 -0.574 0.000 1.258 414 W CA -0.990 56.112 57.345 -0.406 0.000 1.189 414 W CB 0.118 29.196 29.460 -0.637 0.000 1.412 414 W HN 0.482 nan 8.180 nan 0.000 0.567 415 E N 0.607 120.595 120.200 -0.354 0.000 2.393 415 E HA 0.737 5.090 4.350 0.004 0.000 0.273 415 E C -1.879 174.285 176.600 -0.727 0.000 0.918 415 E CA -1.028 55.089 56.400 -0.471 0.000 0.773 415 E CB 2.433 32.030 29.700 -0.170 0.000 1.275 415 E HN 0.301 nan 8.360 nan 0.000 0.451 416 F N 0.948 120.895 119.950 -0.006 0.000 2.443 416 F HA 0.536 5.066 4.527 0.005 0.000 0.335 416 F C 0.282 176.082 175.800 -0.000 0.000 1.104 416 F CA -0.755 57.220 58.000 -0.041 0.000 1.013 416 F CB 1.956 40.928 39.000 -0.047 0.000 1.136 416 F HN 0.464 nan 8.300 nan 0.000 0.470 417 V N -0.466 119.531 119.914 0.139 0.000 3.156 417 V HA 0.638 4.761 4.120 0.004 0.000 0.311 417 V C -1.159 174.996 176.094 0.103 0.000 1.208 417 V CA -1.042 61.319 62.300 0.102 0.000 1.063 417 V CB 2.370 34.233 31.823 0.066 0.000 1.098 417 V HN 0.665 nan 8.190 nan 0.000 0.452 418 N N 1.257 120.007 118.700 0.084 0.000 2.706 418 N HA 0.338 5.080 4.740 0.004 0.000 0.240 418 N C -0.372 175.179 175.510 0.068 0.000 1.039 418 N CA -0.250 52.845 53.050 0.074 0.000 0.888 418 N CB 1.251 39.776 38.487 0.064 0.000 1.128 418 N HN 0.874 nan 8.380 nan 0.000 0.512 419 T N 2.872 117.470 114.554 0.072 0.000 2.849 419 T HA 0.042 4.395 4.350 0.004 0.000 0.289 419 T C -2.084 172.644 174.700 0.046 0.000 1.010 419 T CA -0.097 62.044 62.100 0.068 0.000 1.161 419 T CB 0.019 68.929 68.868 0.070 0.000 0.989 419 T HN 0.205 nan 8.240 nan 0.000 0.523 420 P HA 0.218 nan 4.420 nan 0.000 0.276 420 P C -1.817 175.465 177.300 -0.029 0.000 1.235 420 P CA -1.544 61.567 63.100 0.018 0.000 0.772 420 P CB 0.560 32.284 31.700 0.040 0.000 0.871 421 P HA -0.203 nan 4.420 nan 0.000 0.215 421 P C 1.464 178.692 177.300 -0.119 0.000 1.163 421 P CA 1.313 64.382 63.100 -0.052 0.000 0.894 421 P CB -0.075 31.606 31.700 -0.032 0.000 0.791 422 L N -1.162 119.942 121.223 -0.198 0.000 2.083 422 L HA -0.163 4.180 4.340 0.004 0.000 0.209 422 L C 2.248 178.716 176.870 -0.671 0.000 1.083 422 L CA 1.280 55.879 54.840 -0.401 0.000 0.752 422 L CB -0.695 41.060 42.059 -0.507 0.000 0.899 422 L HN -0.129 nan 8.230 nan 0.000 0.433 423 V N -0.248 119.306 119.914 -0.601 0.000 2.407 423 V HA -0.297 3.826 4.120 0.004 0.000 0.248 423 V C 2.555 178.593 176.094 -0.093 0.000 1.055 423 V CA 1.692 63.707 62.300 -0.475 0.000 1.049 423 V CB -0.701 31.103 31.823 -0.031 0.000 0.662 423 V HN 0.446 nan 8.190 nan 0.000 0.455 424 K N 0.585 120.951 120.400 -0.057 0.000 2.001 424 K HA -0.091 4.232 4.320 0.004 0.000 0.208 424 K C 2.114 178.705 176.600 -0.015 0.000 1.048 424 K CA 1.573 57.873 56.287 0.023 0.000 0.932 424 K CB -0.416 32.081 32.500 -0.004 0.000 0.715 424 K HN 0.442 nan 8.250 nan 0.000 0.437 425 L N 0.023 121.201 121.223 -0.075 0.000 2.079 425 L HA -0.196 4.147 4.340 0.004 0.000 0.210 425 L C 2.593 179.425 176.870 -0.064 0.000 1.081 425 L CA 1.352 56.154 54.840 -0.062 0.000 0.752 425 L CB -0.562 41.463 42.059 -0.056 0.000 0.896 425 L HN 0.435 nan 8.230 nan 0.000 0.433 426 W N 0.603 121.697 121.300 -0.342 0.000 2.352 426 W HA -0.268 4.394 4.660 0.004 0.000 0.322 426 W C 2.176 178.514 176.519 -0.303 0.000 1.208 426 W CA 1.417 58.526 57.345 -0.393 0.000 1.286 426 W CB -0.434 28.568 29.460 -0.765 0.000 1.167 426 W HN 0.101 nan 8.180 nan 0.000 0.469 427 Y N 1.194 121.407 120.300 -0.145 0.000 2.632 427 Y HA -0.133 4.419 4.550 0.004 0.000 0.301 427 Y C 2.561 178.362 175.900 -0.164 0.000 1.172 427 Y CA 1.539 59.530 58.100 -0.182 0.000 1.328 427 Y CB -1.101 37.370 38.460 0.018 0.000 1.016 427 Y HN 0.229 nan 8.280 nan 0.000 0.529 428 Q N -0.231 119.535 119.800 -0.056 0.000 2.311 428 Q HA -0.097 4.245 4.340 0.004 0.000 0.203 428 Q C 1.069 177.002 176.000 -0.111 0.000 0.954 428 Q CA 0.704 56.475 55.803 -0.053 0.000 0.885 428 Q CB 0.008 28.714 28.738 -0.052 0.000 0.963 428 Q HN 0.385 nan 8.270 nan 0.000 0.471 429 L N 1.384 122.470 121.223 -0.228 0.000 2.599 429 L HA 0.124 4.467 4.340 0.004 0.000 0.230 429 L C 0.549 177.283 176.870 -0.226 0.000 1.141 429 L CA 0.739 55.421 54.840 -0.263 0.000 0.877 429 L CB -0.445 41.347 42.059 -0.444 0.000 1.009 429 L HN 0.200 nan 8.230 nan 0.000 0.447 430 E N 0.973 121.076 120.200 -0.162 0.000 2.415 430 E HA -0.048 4.305 4.350 0.004 0.000 0.262 430 E C 0.385 176.954 176.600 -0.052 0.000 1.038 430 E CA -0.050 56.300 56.400 -0.084 0.000 0.921 430 E CB 0.572 30.265 29.700 -0.012 0.000 0.950 430 E HN 0.065 nan 8.360 nan 0.000 0.438 431 K N 2.679 123.061 120.400 -0.030 0.000 2.295 431 K HA 0.076 4.399 4.320 0.004 0.000 0.270 431 K C -0.702 175.898 176.600 -0.000 0.000 1.011 431 K CA 0.079 56.357 56.287 -0.015 0.000 0.953 431 K CB 0.602 33.100 32.500 -0.004 0.000 0.956 431 K HN 0.482 nan 8.250 nan 0.000 0.477 432 E N 2.926 123.125 120.200 -0.001 0.000 2.367 432 E HA 0.287 4.639 4.350 0.004 0.000 0.273 432 E C -2.500 174.105 176.600 0.007 0.000 0.903 432 E CA -2.292 54.112 56.400 0.007 0.000 0.764 432 E CB 1.433 31.134 29.700 0.001 0.000 1.252 432 E HN 0.503 nan 8.360 nan 0.000 0.446 433 P HA -0.093 nan 4.420 nan 0.000 0.263 433 P C 0.556 177.859 177.300 0.004 0.000 1.162 433 P CA 0.545 63.652 63.100 0.011 0.000 0.758 433 P CB 0.414 32.121 31.700 0.013 0.000 0.773 434 I N 2.030 122.602 120.570 0.004 0.000 2.145 434 I HA -0.297 3.875 4.170 0.004 0.000 0.244 434 I C 1.659 177.775 176.117 -0.002 0.000 1.075 434 I CA 1.698 62.998 61.300 0.001 0.000 1.332 434 I CB -0.257 37.745 38.000 0.002 0.000 1.033 434 I HN 0.227 nan 8.210 nan 0.000 0.410 435 V N -1.781 118.132 119.914 -0.001 0.000 3.054 435 V HA 0.473 4.596 4.120 0.004 0.000 0.227 435 V C 1.077 177.170 176.094 -0.003 0.000 1.252 435 V CA 0.768 63.066 62.300 -0.003 0.000 1.279 435 V CB 0.124 31.945 31.823 -0.003 0.000 1.118 435 V HN 0.507 nan 8.190 nan 0.000 0.504 436 G N -0.848 107.952 108.800 0.000 0.000 3.262 436 G HA2 0.717 4.680 3.960 0.004 0.000 0.148 436 G HA3 0.717 4.680 3.960 0.004 0.000 0.148 436 G C -0.707 174.196 174.900 0.005 0.000 1.197 436 G CA 0.809 45.910 45.100 0.001 0.000 1.469 436 G HN 1.356 nan 8.290 nan 0.000 0.717 437 A N 0.000 122.821 122.820 0.002 0.000 2.254 437 A HA 0.000 4.323 4.320 0.004 0.000 0.244 437 A CA 0.000 52.038 52.037 0.002 0.000 0.836 437 A CB 0.000 19.005 19.000 0.009 0.000 0.831 437 A HN 0.000 nan 8.150 nan 0.000 0.486