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 1ppr_1_N DATA FIRST_RESID 1 DATA SEQUENCE DEIGDAAKKL GDASYAFAKE VDWNNGIFLQ APGKLQPLEA LKAIDKMIVM DATA SEQUENCE GAAADPKLLK AAAEAHHKAI GSISGPNGVT SRADWDNVNA ALGRVIASVP DATA SEQUENCE ENMVMDVYDS VSKITDPKVP AYMKSLVNGA DAEKAYEGFL AFKDVVKKSQ DATA SEQUENCE VTSAAGPATV PSGDKIGVAA QQLSEASYPF LKEIDWLSDV YMKPLPGVSA DATA SEQUENCE QQSLKAIDKM IVMGAQADGN ALKAAAEAHH KAIGSIDATG VTSAADYAAV DATA SEQUENCE NAALGRVIAS VPKSTVMDVY NAMAGVTDTS IPLNMFSKVN PLDANAAAKA DATA SEQUENCE FYTFKDVVQA AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 2 E N -0.235 119.953 120.200 -0.020 0.000 2.038 2 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 2 E C 1.949 178.533 176.600 -0.027 0.000 1.000 2 E CA 1.341 57.724 56.400 -0.029 0.000 0.803 2 E CB -0.092 29.577 29.700 -0.051 0.000 0.750 2 E HN 0.421 nan 8.360 nan 0.000 0.448 3 I N 0.759 121.305 120.570 -0.040 0.000 2.264 3 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 3 I C 2.537 178.708 176.117 0.090 0.000 1.111 3 I CA 1.183 62.467 61.300 -0.026 0.000 1.382 3 I CB -0.505 37.463 38.000 -0.053 0.000 1.060 3 I HN 0.178 nan 8.210 nan 0.000 0.418 4 G N 0.346 109.178 108.800 0.054 0.000 2.418 4 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 4 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 4 G C 1.277 176.212 174.900 0.060 0.000 1.158 4 G CA 0.928 46.062 45.100 0.056 0.000 0.771 4 G HN 0.286 nan 8.290 nan 0.000 0.545 5 D N 0.933 121.360 120.400 0.045 0.000 2.117 5 D HA 0.010 4.650 4.640 -0.000 0.000 0.198 5 D C 2.815 179.158 176.300 0.071 0.000 0.982 5 D CA 1.155 55.180 54.000 0.041 0.000 0.828 5 D CB -0.424 40.389 40.800 0.021 0.000 0.967 5 D HN 0.299 nan 8.370 nan 0.000 0.464 6 A N 0.994 123.874 122.820 0.100 0.000 1.969 6 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 6 A C 2.281 180.043 177.584 0.297 0.000 1.169 6 A CA 1.844 53.985 52.037 0.173 0.000 0.635 6 A CB -0.525 18.546 19.000 0.118 0.000 0.810 6 A HN 0.219 nan 8.150 nan 0.000 0.445 7 A N -0.109 122.886 122.820 0.292 0.000 1.933 7 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 7 A C 2.154 179.746 177.584 0.012 0.000 1.175 7 A CA 1.886 53.974 52.037 0.085 0.000 0.628 7 A CB -0.394 18.638 19.000 0.054 0.000 0.814 7 A HN 0.373 nan 8.150 nan 0.000 0.444 8 K N 0.063 120.491 120.400 0.047 0.000 2.097 8 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 8 K C 1.684 178.316 176.600 0.054 0.000 1.049 8 K CA 1.813 58.122 56.287 0.037 0.000 0.933 8 K CB -0.154 32.364 32.500 0.030 0.000 0.717 8 K HN 0.315 nan 8.250 nan 0.000 0.442 9 K N 1.043 121.485 120.400 0.069 0.000 2.103 9 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 9 K C 1.977 178.628 176.600 0.085 0.000 1.052 9 K CA 0.457 56.789 56.287 0.074 0.000 0.945 9 K CB -0.316 32.229 32.500 0.074 0.000 0.722 9 K HN 0.098 nan 8.250 nan 0.000 0.443 10 L N 0.124 121.391 121.223 0.074 0.000 2.083 10 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 10 L C 1.958 178.909 176.870 0.134 0.000 1.083 10 L CA 1.883 56.750 54.840 0.045 0.000 0.752 10 L CB -0.758 41.181 42.059 -0.199 0.000 0.899 10 L HN 0.385 nan 8.230 nan 0.000 0.433 11 G N -0.723 108.163 108.800 0.143 0.000 2.402 11 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 11 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 11 G C 1.117 176.156 174.900 0.231 0.000 1.162 11 G CA 0.742 46.011 45.100 0.282 0.000 0.777 11 G HN 0.368 nan 8.290 nan 0.000 0.539 12 D N 1.013 121.499 120.400 0.143 0.000 2.144 12 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 12 D C 2.687 179.068 176.300 0.135 0.000 0.984 12 D CA 1.250 55.321 54.000 0.119 0.000 0.834 12 D CB -0.221 40.627 40.800 0.080 0.000 0.955 12 D HN 0.348 nan 8.370 nan 0.000 0.465 13 A N 0.293 123.198 122.820 0.142 0.000 2.072 13 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 13 A C 2.102 179.791 177.584 0.175 0.000 1.156 13 A CA 1.324 53.442 52.037 0.135 0.000 0.701 13 A CB 0.068 19.135 19.000 0.112 0.000 0.816 13 A HN 0.260 nan 8.150 nan 0.000 0.458 14 S N -3.126 112.729 115.700 0.260 0.000 2.559 14 S HA 0.077 4.547 4.470 -0.000 0.000 0.226 14 S C 1.506 176.272 174.600 0.276 0.000 1.030 14 S CA 0.173 58.574 58.200 0.336 0.000 0.956 14 S CB -0.637 62.860 63.200 0.495 0.000 0.900 14 S HN 0.372 nan 8.310 nan 0.000 0.510 15 Y N 3.022 123.337 120.300 0.024 0.000 2.274 15 Y HA 0.132 4.682 4.550 -0.000 0.000 0.290 15 Y C 2.481 178.277 175.900 -0.173 0.000 1.145 15 Y CA 0.593 58.534 58.100 -0.265 0.000 1.203 15 Y CB -0.736 37.609 38.460 -0.192 0.000 0.984 15 Y HN 0.412 nan 8.280 nan 0.000 0.533 16 A N -0.225 122.561 122.820 -0.057 0.000 1.877 16 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 16 A C 2.183 179.698 177.584 -0.114 0.000 1.186 16 A CA 1.629 53.608 52.037 -0.097 0.000 0.620 16 A CB -1.521 17.490 19.000 0.017 0.000 0.822 16 A HN 0.604 nan 8.150 nan 0.000 0.443 17 F N 1.166 121.026 119.950 -0.149 0.000 2.134 17 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 17 F C 2.424 178.106 175.800 -0.197 0.000 1.097 17 F CA 1.327 59.253 58.000 -0.123 0.000 1.264 17 F CB -0.481 38.505 39.000 -0.024 0.000 1.001 17 F HN 0.241 nan 8.300 nan 0.000 0.479 18 A N 0.590 123.175 122.820 -0.392 0.000 1.908 18 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 18 A C 2.251 179.574 177.584 -0.435 0.000 1.181 18 A CA 2.007 53.699 52.037 -0.576 0.000 0.627 18 A CB -0.798 17.416 19.000 -1.310 0.000 0.818 18 A HN 0.515 nan 8.150 nan 0.000 0.445 19 K N -0.579 119.463 120.400 -0.595 0.000 2.283 19 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 19 K C 1.700 178.132 176.600 -0.281 0.000 1.048 19 K CA 1.442 57.472 56.287 -0.428 0.000 0.948 19 K CB -0.081 32.137 32.500 -0.470 0.000 0.742 19 K HN 0.648 nan 8.250 nan 0.000 0.458 20 E N 0.269 120.263 120.200 -0.342 0.000 2.318 20 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 20 E C -0.014 176.345 176.600 -0.403 0.000 0.998 20 E CA -0.007 56.208 56.400 -0.308 0.000 0.859 20 E CB 0.455 29.998 29.700 -0.262 0.000 0.812 20 E HN -0.066 nan 8.360 nan 0.000 0.492 21 V N 2.645 122.180 119.914 -0.631 0.000 2.655 21 V HA -0.050 4.070 4.120 -0.000 0.000 0.300 21 V C 0.153 175.818 176.094 -0.714 0.000 1.044 21 V CA 0.026 61.806 62.300 -0.865 0.000 1.095 21 V CB 0.869 31.756 31.823 -1.560 0.000 0.952 21 V HN 0.102 nan 8.190 nan 0.000 0.485 22 D N 3.949 124.073 120.400 -0.461 0.000 2.468 22 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 22 D C 0.495 176.741 176.300 -0.089 0.000 1.155 22 D CA -0.335 53.542 54.000 -0.206 0.000 0.924 22 D CB 0.293 41.016 40.800 -0.130 0.000 1.029 22 D HN 0.530 nan 8.370 nan 0.000 0.515 23 W N 2.119 123.480 121.300 0.102 0.000 2.595 23 W HA 0.013 4.673 4.660 -0.000 0.000 0.257 23 W C 1.534 178.189 176.519 0.227 0.000 1.267 23 W CA -0.269 57.173 57.345 0.162 0.000 1.300 23 W CB -0.023 29.457 29.460 0.034 0.000 1.120 23 W HN 0.332 nan 8.180 nan 0.000 0.618 24 N N 0.543 119.424 118.700 0.302 0.000 2.398 24 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 24 N C 0.149 175.737 175.510 0.130 0.000 1.122 24 N CA 0.407 53.578 53.050 0.201 0.000 0.866 24 N CB -0.441 38.121 38.487 0.125 0.000 0.970 24 N HN 0.059 nan 8.380 nan 0.000 0.462 25 N N 0.809 119.567 118.700 0.096 0.000 2.468 25 N HA 0.007 4.747 4.740 -0.000 0.000 0.265 25 N C 1.206 176.627 175.510 -0.148 0.000 1.199 25 N CA 0.185 53.160 53.050 -0.126 0.000 0.928 25 N CB 0.924 39.172 38.487 -0.399 0.000 1.059 25 N HN 0.128 nan 8.380 nan 0.000 0.467 26 G N 3.534 112.268 108.800 -0.110 0.000 2.679 26 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.212 26 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.212 26 G C 1.479 176.307 174.900 -0.121 0.000 1.137 26 G CA -0.053 45.013 45.100 -0.058 0.000 0.787 26 G HN 0.743 nan 8.290 nan 0.000 0.534 27 I N -0.174 120.217 120.570 -0.297 0.000 2.454 27 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 27 I C 1.707 177.705 176.117 -0.198 0.000 1.156 27 I CA 0.787 61.916 61.300 -0.285 0.000 1.433 27 I CB 0.022 37.814 38.000 -0.346 0.000 1.082 27 I HN 0.151 nan 8.210 nan 0.000 0.432 28 F N -0.320 119.661 119.950 0.051 0.000 2.546 28 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 28 F C 1.890 177.727 175.800 0.061 0.000 1.120 28 F CA 0.527 58.565 58.000 0.063 0.000 1.456 28 F CB -0.806 38.245 39.000 0.086 0.000 1.088 28 F HN 0.130 nan 8.300 nan 0.000 0.572 29 L N -0.446 120.882 121.223 0.174 0.000 2.313 29 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 29 L C 1.175 178.101 176.870 0.092 0.000 1.119 29 L CA 1.029 55.944 54.840 0.126 0.000 0.809 29 L CB -0.522 41.590 42.059 0.088 0.000 0.933 29 L HN -0.080 nan 8.230 nan 0.000 0.449 30 Q N 0.485 120.326 119.800 0.068 0.000 2.256 30 Q HA 0.470 4.810 4.340 -0.000 0.000 0.232 30 Q C 0.086 176.123 176.000 0.060 0.000 0.965 30 Q CA 0.108 55.938 55.803 0.045 0.000 0.908 30 Q CB 0.798 29.539 28.738 0.005 0.000 1.209 30 Q HN 0.284 nan 8.270 nan 0.000 0.489 31 A N 2.624 125.470 122.820 0.044 0.000 2.425 31 A HA 0.279 4.599 4.320 -0.000 0.000 0.242 31 A C -1.701 175.905 177.584 0.037 0.000 1.077 31 A CA -0.915 51.149 52.037 0.045 0.000 0.781 31 A CB -0.407 18.613 19.000 0.033 0.000 1.020 31 A HN 0.505 nan 8.150 nan 0.000 0.494 32 P HA 0.328 nan 4.420 nan 0.000 0.225 32 P C 0.406 177.714 177.300 0.013 0.000 1.768 32 P CA 1.099 64.223 63.100 0.040 0.000 0.943 32 P CB -0.458 31.273 31.700 0.052 0.000 1.936 33 G N 0.236 109.034 108.800 -0.003 0.000 2.278 33 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.265 33 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.265 33 G C -1.375 173.516 174.900 -0.015 0.000 1.329 33 G CA -0.957 44.133 45.100 -0.017 0.000 1.017 33 G HN 0.347 nan 8.290 nan 0.000 0.472 34 K N 0.134 120.524 120.400 -0.016 0.000 2.448 34 K HA 0.350 4.670 4.320 -0.000 0.000 0.278 34 K C 0.205 176.805 176.600 -0.001 0.000 1.009 34 K CA -0.516 55.763 56.287 -0.012 0.000 0.995 34 K CB 0.549 33.041 32.500 -0.013 0.000 0.917 34 K HN 0.638 nan 8.250 nan 0.000 0.481 35 L N 4.455 125.681 121.223 0.003 0.000 2.410 35 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 35 L C -0.789 176.092 176.870 0.018 0.000 1.144 35 L CA 0.967 55.816 54.840 0.016 0.000 0.863 35 L CB 0.558 42.630 42.059 0.021 0.000 1.140 35 L HN 0.633 nan 8.230 nan 0.000 0.463 36 Q N 6.288 126.103 119.800 0.024 0.000 2.932 36 Q HA 0.270 4.610 4.340 -0.000 0.000 0.248 36 Q C -1.929 174.092 176.000 0.034 0.000 0.982 36 Q CA -1.467 54.350 55.803 0.024 0.000 0.730 36 Q CB 1.223 29.971 28.738 0.015 0.000 1.249 36 Q HN 0.504 nan 8.270 nan 0.000 0.476 37 P HA -0.257 nan 4.420 nan 0.000 0.215 37 P C 0.930 178.260 177.300 0.051 0.000 1.163 37 P CA 1.386 64.525 63.100 0.064 0.000 0.894 37 P CB 0.313 32.065 31.700 0.087 0.000 0.791 38 L N -1.103 120.145 121.223 0.041 0.000 2.141 38 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 38 L C 2.424 179.308 176.870 0.024 0.000 1.094 38 L CA 1.256 56.113 54.840 0.030 0.000 0.763 38 L CB -0.779 41.295 42.059 0.024 0.000 0.908 38 L HN -0.030 nan 8.230 nan 0.000 0.437 39 E N 0.328 120.542 120.200 0.023 0.000 2.107 39 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 39 E C 2.318 178.930 176.600 0.020 0.000 0.982 39 E CA 1.261 57.672 56.400 0.018 0.000 0.809 39 E CB -0.169 29.539 29.700 0.013 0.000 0.756 39 E HN 0.418 nan 8.360 nan 0.000 0.459 40 A N 1.212 124.047 122.820 0.026 0.000 1.930 40 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 40 A C 2.224 179.826 177.584 0.030 0.000 1.175 40 A CA 0.994 53.048 52.037 0.029 0.000 0.627 40 A CB -0.530 18.493 19.000 0.038 0.000 0.815 40 A HN 0.233 nan 8.150 nan 0.000 0.443 41 L N -0.159 121.083 121.223 0.031 0.000 2.191 41 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 41 L C 2.115 179.003 176.870 0.030 0.000 1.103 41 L CA 2.025 56.882 54.840 0.027 0.000 0.769 41 L CB -0.386 41.685 42.059 0.020 0.000 0.908 41 L HN 0.341 nan 8.230 nan 0.000 0.438 42 K N -0.745 119.672 120.400 0.029 0.000 2.097 42 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 42 K C 2.104 178.723 176.600 0.033 0.000 1.050 42 K CA 1.208 57.515 56.287 0.033 0.000 0.938 42 K CB -0.343 32.173 32.500 0.027 0.000 0.718 42 K HN 0.454 nan 8.250 nan 0.000 0.442 43 A N 1.511 124.347 122.820 0.026 0.000 1.898 43 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 43 A C 2.035 179.634 177.584 0.026 0.000 1.181 43 A CA 1.120 53.171 52.037 0.023 0.000 0.620 43 A CB -0.389 18.621 19.000 0.016 0.000 0.819 43 A HN 0.076 nan 8.150 nan 0.000 0.442 44 I N 0.678 121.264 120.570 0.027 0.000 2.208 44 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 44 I C 2.135 178.269 176.117 0.029 0.000 1.097 44 I CA 1.918 63.232 61.300 0.024 0.000 1.363 44 I CB -1.497 36.516 38.000 0.021 0.000 1.051 44 I HN 0.358 nan 8.210 nan 0.000 0.413 45 D N 1.148 121.575 120.400 0.046 0.000 2.123 45 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 45 D C 2.067 178.382 176.300 0.024 0.000 0.992 45 D CA 1.354 55.399 54.000 0.074 0.000 0.833 45 D CB 0.151 41.020 40.800 0.115 0.000 0.954 45 D HN 0.053 nan 8.370 nan 0.000 0.455 46 K N -0.174 120.235 120.400 0.016 0.000 2.097 46 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 46 K C 2.308 178.902 176.600 -0.010 0.000 1.049 46 K CA 0.767 57.051 56.287 -0.005 0.000 0.933 46 K CB -0.510 32.000 32.500 0.017 0.000 0.717 46 K HN 0.377 nan 8.250 nan 0.000 0.442 47 M N 0.121 119.725 119.600 0.006 0.000 2.175 47 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 47 M C 2.206 178.502 176.300 -0.007 0.000 1.063 47 M CA 1.314 56.618 55.300 0.007 0.000 1.119 47 M CB -0.328 32.280 32.600 0.013 0.000 1.377 47 M HN 0.003 nan 8.290 nan 0.000 0.415 48 I N -0.615 119.951 120.570 -0.008 0.000 2.179 48 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 48 I C 2.319 178.413 176.117 -0.038 0.000 1.088 48 I CA 1.045 62.342 61.300 -0.006 0.000 1.357 48 I CB -0.391 37.632 38.000 0.037 0.000 1.051 48 I HN 0.056 nan 8.210 nan 0.000 0.409 49 V N 0.585 120.435 119.914 -0.107 0.000 2.287 49 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 49 V C 2.443 178.487 176.094 -0.084 0.000 1.053 49 V CA 2.331 64.522 62.300 -0.180 0.000 1.027 49 V CB -0.488 31.173 31.823 -0.270 0.000 0.646 49 V HN 0.483 nan 8.190 nan 0.000 0.447 50 M N 0.269 119.839 119.600 -0.049 0.000 2.117 50 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 50 M C 2.022 178.316 176.300 -0.010 0.000 1.065 50 M CA 2.299 57.587 55.300 -0.020 0.000 1.114 50 M CB -0.574 32.026 32.600 0.000 0.000 1.361 50 M HN 0.372 nan 8.290 nan 0.000 0.408 51 G N -0.480 108.316 108.800 -0.008 0.000 2.418 51 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 51 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 51 G C 1.481 176.382 174.900 0.002 0.000 1.158 51 G CA 0.833 45.933 45.100 0.000 0.000 0.771 51 G HN 0.632 nan 8.290 nan 0.000 0.545 52 A N 0.816 123.636 122.820 -0.001 0.000 2.015 52 A HA 0.383 4.703 4.320 -0.000 0.000 0.219 52 A C 2.642 180.228 177.584 0.002 0.000 1.163 52 A CA 1.978 54.020 52.037 0.007 0.000 0.646 52 A CB -0.412 18.595 19.000 0.011 0.000 0.806 52 A HN 0.703 nan 8.150 nan 0.000 0.448 53 A N -0.520 122.296 122.820 -0.007 0.000 2.072 53 A HA 0.576 4.896 4.320 -0.000 0.000 0.216 53 A C 1.475 179.059 177.584 0.000 0.000 1.156 53 A CA 0.778 52.812 52.037 -0.005 0.000 0.701 53 A CB -0.714 18.278 19.000 -0.013 0.000 0.816 53 A HN 0.912 nan 8.150 nan 0.000 0.458 54 A N 0.379 123.201 122.820 0.003 0.000 2.406 54 A HA 0.334 4.654 4.320 -0.000 0.000 0.243 54 A C 0.095 177.684 177.584 0.009 0.000 1.082 54 A CA -0.157 51.885 52.037 0.007 0.000 0.786 54 A CB 0.015 19.022 19.000 0.012 0.000 1.029 54 A HN 0.362 nan 8.150 nan 0.000 0.495 55 D N 1.353 121.758 120.400 0.009 0.000 2.382 55 D HA 0.132 4.772 4.640 -0.000 0.000 0.259 55 D C -1.584 174.724 176.300 0.012 0.000 1.224 55 D CA -1.327 52.678 54.000 0.009 0.000 0.894 55 D CB 0.974 41.779 40.800 0.007 0.000 1.127 55 D HN 0.100 nan 8.370 nan 0.000 0.487 56 P HA -0.148 nan 4.420 nan 0.000 0.216 56 P C 1.085 178.394 177.300 0.015 0.000 1.150 56 P CA 1.387 64.496 63.100 0.014 0.000 0.843 56 P CB 0.309 32.017 31.700 0.014 0.000 0.787 57 K N -0.856 119.552 120.400 0.014 0.000 2.148 57 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 57 K C 2.000 178.611 176.600 0.018 0.000 1.050 57 K CA 0.993 57.289 56.287 0.014 0.000 0.942 57 K CB -0.506 32.000 32.500 0.011 0.000 0.724 57 K HN 0.191 nan 8.250 nan 0.000 0.446 58 L N 0.682 121.916 121.223 0.018 0.000 2.109 58 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 58 L C 2.259 179.148 176.870 0.031 0.000 1.086 58 L CA 0.711 55.564 54.840 0.022 0.000 0.760 58 L CB -0.298 41.773 42.059 0.019 0.000 0.910 58 L HN 0.183 nan 8.230 nan 0.000 0.437 59 L N 0.100 121.340 121.223 0.028 0.000 2.017 59 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 59 L C 2.743 179.635 176.870 0.036 0.000 1.073 59 L CA 1.436 56.295 54.840 0.031 0.000 0.745 59 L CB -0.420 41.652 42.059 0.022 0.000 0.894 59 L HN 0.278 nan 8.230 nan 0.000 0.432 60 K N 0.259 120.677 120.400 0.029 0.000 2.063 60 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 60 K C 2.078 178.702 176.600 0.040 0.000 1.048 60 K CA 1.496 57.801 56.287 0.030 0.000 0.928 60 K CB -0.090 32.423 32.500 0.022 0.000 0.713 60 K HN 0.277 nan 8.250 nan 0.000 0.442 61 A N 0.941 123.783 122.820 0.038 0.000 1.902 61 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 61 A C 2.311 179.929 177.584 0.057 0.000 1.181 61 A CA 1.816 53.877 52.037 0.040 0.000 0.623 61 A CB -0.746 18.271 19.000 0.028 0.000 0.818 61 A HN 0.499 nan 8.150 nan 0.000 0.443 62 A N -0.209 122.654 122.820 0.073 0.000 1.930 62 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 62 A C 2.473 180.195 177.584 0.230 0.000 1.175 62 A CA 1.916 54.028 52.037 0.125 0.000 0.627 62 A CB -0.905 18.173 19.000 0.129 0.000 0.815 62 A HN 0.989 nan 8.150 nan 0.000 0.443 63 A N 0.080 122.988 122.820 0.146 0.000 1.877 63 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 63 A C 1.896 179.577 177.584 0.163 0.000 1.186 63 A CA 1.607 53.724 52.037 0.133 0.000 0.620 63 A CB -0.579 18.453 19.000 0.054 0.000 0.822 63 A HN 0.626 nan 8.150 nan 0.000 0.443 64 E N -0.142 120.128 120.200 0.118 0.000 2.118 64 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 64 E C 2.262 178.940 176.600 0.130 0.000 0.992 64 E CA 0.972 57.449 56.400 0.128 0.000 0.804 64 E CB -0.318 29.432 29.700 0.084 0.000 0.741 64 E HN 0.627 nan 8.360 nan 0.000 0.458 65 A N 0.953 123.820 122.820 0.078 0.000 1.933 65 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 65 A C 1.657 179.210 177.584 -0.052 0.000 1.175 65 A CA 1.666 53.693 52.037 -0.017 0.000 0.628 65 A CB -0.674 18.272 19.000 -0.090 0.000 0.814 65 A HN 0.247 nan 8.150 nan 0.000 0.444 66 H N -2.329 116.753 119.070 0.020 0.000 2.395 66 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 66 H C 2.056 177.411 175.328 0.045 0.000 1.070 66 H CA 1.700 57.755 56.048 0.012 0.000 1.356 66 H CB -0.229 29.540 29.762 0.012 0.000 1.401 66 H HN 0.782 nan 8.280 nan 0.000 0.524 67 H N 1.054 120.190 119.070 0.110 0.000 2.352 67 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 67 H C 2.241 177.589 175.328 0.033 0.000 1.097 67 H CA 1.999 58.083 56.048 0.060 0.000 1.311 67 H CB 0.095 29.885 29.762 0.047 0.000 1.377 67 H HN 0.205 nan 8.280 nan 0.000 0.504 68 K N -0.233 120.097 120.400 -0.116 0.000 2.026 68 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 68 K C 2.341 178.859 176.600 -0.137 0.000 1.048 68 K CA 1.096 57.276 56.287 -0.178 0.000 0.929 68 K CB -0.328 32.129 32.500 -0.070 0.000 0.713 68 K HN 0.357 nan 8.250 nan 0.000 0.439 69 A N 1.246 124.014 122.820 -0.087 0.000 1.940 69 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 69 A C 2.054 179.603 177.584 -0.058 0.000 1.176 69 A CA 1.471 53.467 52.037 -0.069 0.000 0.631 69 A CB -0.593 18.356 19.000 -0.084 0.000 0.814 69 A HN 0.368 nan 8.150 nan 0.000 0.446 70 I N -0.253 120.286 120.570 -0.050 0.000 2.361 70 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 70 I C 2.531 178.613 176.117 -0.057 0.000 1.133 70 I CA 1.055 62.335 61.300 -0.033 0.000 1.413 70 I CB -0.391 37.614 38.000 0.009 0.000 1.073 70 I HN 0.409 nan 8.210 nan 0.000 0.424 71 G N -0.170 108.563 108.800 -0.112 0.000 2.509 71 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 71 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 71 G C 1.485 176.350 174.900 -0.057 0.000 1.124 71 G CA 0.924 45.964 45.100 -0.100 0.000 0.776 71 G HN 0.522 nan 8.290 nan 0.000 0.547 72 S N -0.150 115.521 115.700 -0.049 0.000 2.568 72 S HA 0.366 4.836 4.470 -0.000 0.000 0.232 72 S C 0.647 175.240 174.600 -0.011 0.000 0.975 72 S CA -0.698 57.486 58.200 -0.027 0.000 0.949 72 S CB 0.171 63.356 63.200 -0.025 0.000 0.829 72 S HN -0.020 nan 8.310 nan 0.000 0.479 73 I N 4.237 124.798 120.570 -0.016 0.000 2.775 73 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 73 I C 0.837 176.957 176.117 0.005 0.000 1.203 73 I CA 0.673 61.967 61.300 -0.009 0.000 1.433 73 I CB -0.252 37.743 38.000 -0.008 0.000 1.354 73 I HN 0.611 nan 8.210 nan 0.000 0.579 74 S N 3.436 119.144 115.700 0.013 0.000 2.588 74 S HA 0.846 5.316 4.470 -0.000 0.000 0.269 74 S C -0.398 174.214 174.600 0.021 0.000 1.157 74 S CA -0.077 58.133 58.200 0.017 0.000 0.824 74 S CB 1.764 64.974 63.200 0.017 0.000 1.126 74 S HN 1.665 nan 8.310 nan 0.000 0.464 75 G N 1.562 110.373 108.800 0.018 0.000 2.756 75 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.678 75 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.678 75 G C -1.703 173.210 174.900 0.023 0.000 1.349 75 G CA -0.192 44.917 45.100 0.015 0.000 0.847 75 G HN 0.862 nan 8.290 nan 0.000 0.548 76 P HA 0.022 nan 4.420 nan 0.000 0.229 76 P C 0.972 178.293 177.300 0.036 0.000 1.160 76 P CA 0.864 63.976 63.100 0.020 0.000 0.777 76 P CB 0.117 31.819 31.700 0.004 0.000 0.814 77 N N -0.219 118.510 118.700 0.047 0.000 2.336 77 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 77 N C 1.203 176.845 175.510 0.219 0.000 1.113 77 N CA 0.948 54.053 53.050 0.092 0.000 0.858 77 N CB -0.354 38.161 38.487 0.048 0.000 0.970 77 N HN 0.160 nan 8.380 nan 0.000 0.471 78 G N 0.625 109.512 108.800 0.146 0.000 2.246 78 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 78 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 78 G C -0.130 174.805 174.900 0.058 0.000 1.055 78 G CA 0.471 45.647 45.100 0.126 0.000 0.851 78 G HN 0.295 nan 8.290 nan 0.000 0.500 79 V N 0.217 120.155 119.914 0.041 0.000 2.509 79 V HA 0.749 4.869 4.120 -0.000 0.000 0.284 79 V C 1.162 177.223 176.094 -0.055 0.000 1.047 79 V CA 0.543 62.786 62.300 -0.094 0.000 0.952 79 V CB 1.599 33.383 31.823 -0.065 0.000 0.988 79 V HN 0.580 nan 8.190 nan 0.000 0.469 80 T N 4.218 118.730 114.554 -0.071 0.000 2.788 80 T HA 0.297 4.647 4.350 -0.000 0.000 0.287 80 T C 0.541 175.318 174.700 0.128 0.000 1.007 80 T CA 0.212 62.323 62.100 0.019 0.000 1.005 80 T CB 0.639 69.513 68.868 0.011 0.000 1.012 80 T HN 1.233 nan 8.240 nan 0.000 0.530 81 S N 2.120 117.862 115.700 0.071 0.000 2.584 81 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 81 S C 1.276 175.816 174.600 -0.101 0.000 1.346 81 S CA -0.497 57.720 58.200 0.030 0.000 1.018 81 S CB 0.701 63.888 63.200 -0.022 0.000 0.899 81 S HN 0.786 nan 8.310 nan 0.000 0.542 82 R N 1.845 122.075 120.500 -0.450 0.000 2.091 82 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 82 R C 2.310 178.445 176.300 -0.275 0.000 1.136 82 R CA 2.187 57.776 56.100 -0.851 0.000 0.959 82 R CB -1.497 28.268 30.300 -0.891 0.000 0.856 82 R HN 0.849 nan 8.270 nan 0.000 0.437 83 A N 0.538 123.261 122.820 -0.163 0.000 1.902 83 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 83 A C 1.791 179.346 177.584 -0.050 0.000 1.181 83 A CA 1.899 53.886 52.037 -0.083 0.000 0.623 83 A CB -0.609 18.351 19.000 -0.067 0.000 0.818 83 A HN 0.451 nan 8.150 nan 0.000 0.443 84 D N -1.478 118.902 120.400 -0.033 0.000 2.183 84 D HA -0.140 4.500 4.640 -0.000 0.000 0.203 84 D C 1.707 178.007 176.300 0.000 0.000 0.969 84 D CA 0.694 54.677 54.000 -0.028 0.000 0.842 84 D CB -0.393 40.390 40.800 -0.027 0.000 0.957 84 D HN 0.767 nan 8.370 nan 0.000 0.484 85 W N 2.150 123.369 121.300 -0.135 0.000 2.335 85 W HA -0.188 4.472 4.660 -0.000 0.000 0.311 85 W C 1.090 177.542 176.519 -0.112 0.000 1.213 85 W CA 1.132 58.420 57.345 -0.096 0.000 1.274 85 W CB 0.078 29.542 29.460 0.006 0.000 1.148 85 W HN -0.092 nan 8.180 nan 0.000 0.498 86 D N 0.011 120.396 120.400 -0.024 0.000 2.117 86 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 86 D C 1.710 177.919 176.300 -0.152 0.000 0.982 86 D CA 1.476 55.404 54.000 -0.119 0.000 0.828 86 D CB -0.921 39.856 40.800 -0.037 0.000 0.967 86 D HN 0.142 nan 8.370 nan 0.000 0.464 87 N N 0.302 118.932 118.700 -0.116 0.000 2.104 87 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 87 N C 1.688 177.098 175.510 -0.167 0.000 1.024 87 N CA 0.698 53.682 53.050 -0.110 0.000 0.853 87 N CB -0.146 38.289 38.487 -0.086 0.000 1.008 87 N HN -0.030 nan 8.380 nan 0.000 0.424 88 V N 0.966 120.722 119.914 -0.263 0.000 2.307 88 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 88 V C 1.989 177.890 176.094 -0.321 0.000 1.045 88 V CA 1.514 63.585 62.300 -0.382 0.000 1.024 88 V CB -0.636 30.853 31.823 -0.557 0.000 0.651 88 V HN 0.398 nan 8.190 nan 0.000 0.449 89 N N 0.517 118.967 118.700 -0.416 0.000 2.166 89 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 89 N C 1.855 177.283 175.510 -0.137 0.000 1.019 89 N CA 1.674 54.483 53.050 -0.401 0.000 0.856 89 N CB -0.459 37.624 38.487 -0.673 0.000 0.993 89 N HN 0.501 nan 8.380 nan 0.000 0.426 90 A N 1.063 123.836 122.820 -0.078 0.000 1.858 90 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 90 A C 2.396 180.022 177.584 0.070 0.000 1.190 90 A CA 1.971 54.054 52.037 0.077 0.000 0.617 90 A CB -0.950 18.068 19.000 0.029 0.000 0.827 90 A HN 0.304 nan 8.150 nan 0.000 0.443 91 A N -0.384 122.438 122.820 0.003 0.000 1.908 91 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 91 A C 2.191 179.805 177.584 0.050 0.000 1.181 91 A CA 1.592 53.639 52.037 0.017 0.000 0.627 91 A CB -0.600 18.395 19.000 -0.008 0.000 0.818 91 A HN 0.480 nan 8.150 nan 0.000 0.445 92 L N -0.979 120.275 121.223 0.053 0.000 2.109 92 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 92 L C 2.847 179.797 176.870 0.134 0.000 1.086 92 L CA 0.917 55.813 54.840 0.093 0.000 0.760 92 L CB -0.819 41.290 42.059 0.084 0.000 0.910 92 L HN 0.501 nan 8.230 nan 0.000 0.437 93 G N 0.058 108.987 108.800 0.215 0.000 2.440 93 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 93 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 93 G C 1.717 176.649 174.900 0.054 0.000 1.154 93 G CA 0.516 45.743 45.100 0.211 0.000 0.767 93 G HN 0.299 nan 8.290 nan 0.000 0.552 94 R N -0.281 120.250 120.500 0.053 0.000 2.096 94 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 94 R C 2.623 178.934 176.300 0.018 0.000 1.127 94 R CA 1.001 57.111 56.100 0.017 0.000 0.968 94 R CB -0.516 29.795 30.300 0.020 0.000 0.861 94 R HN 0.309 nan 8.270 nan 0.000 0.440 95 V N 1.529 121.465 119.914 0.038 0.000 2.307 95 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 95 V C 2.326 178.438 176.094 0.029 0.000 1.045 95 V CA 1.464 63.785 62.300 0.035 0.000 1.024 95 V CB -0.355 31.498 31.823 0.049 0.000 0.651 95 V HN 0.251 nan 8.190 nan 0.000 0.449 96 I N 0.733 121.326 120.570 0.040 0.000 2.208 96 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 96 I C 2.626 178.743 176.117 -0.000 0.000 1.097 96 I CA 2.031 63.351 61.300 0.032 0.000 1.363 96 I CB -1.492 36.540 38.000 0.053 0.000 1.051 96 I HN 0.338 nan 8.210 nan 0.000 0.413 97 A N 0.708 123.517 122.820 -0.020 0.000 2.121 97 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 97 A C 2.293 179.863 177.584 -0.024 0.000 1.154 97 A CA 1.505 53.519 52.037 -0.038 0.000 0.679 97 A CB -0.582 18.382 19.000 -0.060 0.000 0.795 97 A HN 0.557 nan 8.150 nan 0.000 0.458 98 S N -1.482 114.212 115.700 -0.010 0.000 2.603 98 S HA 0.318 4.788 4.470 -0.000 0.000 0.220 98 S C 0.228 174.825 174.600 -0.005 0.000 0.967 98 S CA 0.074 58.270 58.200 -0.007 0.000 0.920 98 S CB -0.274 62.926 63.200 0.000 0.000 0.773 98 S HN 0.103 nan 8.310 nan 0.000 0.529 99 V N 3.440 123.351 119.914 -0.005 0.000 2.735 99 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 99 V C -2.429 173.661 176.094 -0.007 0.000 1.061 99 V CA -2.310 59.988 62.300 -0.003 0.000 0.913 99 V CB 2.402 34.227 31.823 0.004 0.000 1.005 99 V HN 0.171 nan 8.190 nan 0.000 0.428 100 P HA 0.076 nan 4.420 nan 0.000 0.269 100 P C 0.605 177.901 177.300 -0.007 0.000 1.209 100 P CA 0.170 63.264 63.100 -0.010 0.000 0.776 100 P CB 0.999 32.694 31.700 -0.008 0.000 0.876 101 E N 2.916 123.109 120.200 -0.011 0.000 2.114 101 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 101 E C 1.605 178.206 176.600 0.002 0.000 1.008 101 E CA 1.810 58.204 56.400 -0.010 0.000 0.810 101 E CB -0.248 29.440 29.700 -0.020 0.000 0.739 101 E HN 0.475 nan 8.360 nan 0.000 0.456 102 N N 0.590 119.292 118.700 0.003 0.000 2.205 102 N HA -0.225 4.515 4.740 -0.000 0.000 0.186 102 N C 1.842 177.363 175.510 0.019 0.000 1.015 102 N CA 1.646 54.703 53.050 0.012 0.000 0.862 102 N CB -0.496 37.997 38.487 0.009 0.000 0.986 102 N HN 0.341 nan 8.380 nan 0.000 0.429 103 M N 0.300 119.907 119.600 0.013 0.000 2.156 103 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 103 M C 2.141 178.460 176.300 0.031 0.000 1.067 103 M CA 1.021 56.329 55.300 0.013 0.000 1.131 103 M CB -0.031 32.569 32.600 0.000 0.000 1.368 103 M HN -0.034 nan 8.290 nan 0.000 0.416 104 V N 0.120 120.056 119.914 0.036 0.000 2.358 104 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 104 V C 2.478 178.626 176.094 0.090 0.000 1.047 104 V CA 1.320 63.656 62.300 0.059 0.000 1.035 104 V CB -0.583 31.269 31.823 0.048 0.000 0.658 104 V HN 0.469 nan 8.190 nan 0.000 0.452 105 M N -0.341 119.302 119.600 0.072 0.000 2.229 105 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 105 M C 1.907 178.297 176.300 0.150 0.000 1.063 105 M CA 1.392 56.755 55.300 0.105 0.000 1.114 105 M CB -1.252 31.383 32.600 0.057 0.000 1.387 105 M HN 0.339 nan 8.290 nan 0.000 0.420 106 D N 0.199 120.656 120.400 0.096 0.000 2.117 106 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 106 D C 2.223 178.576 176.300 0.089 0.000 0.987 106 D CA 0.983 55.031 54.000 0.080 0.000 0.829 106 D CB -0.104 40.723 40.800 0.045 0.000 0.961 106 D HN 0.115 nan 8.370 nan 0.000 0.460 107 V N 0.388 120.361 119.914 0.098 0.000 2.261 107 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 107 V C 2.176 178.341 176.094 0.118 0.000 1.047 107 V CA 1.576 63.931 62.300 0.091 0.000 1.015 107 V CB -0.723 31.155 31.823 0.091 0.000 0.642 107 V HN 0.214 nan 8.190 nan 0.000 0.446 108 Y N 1.470 121.797 120.300 0.045 0.000 2.114 108 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 108 Y C 2.396 178.322 175.900 0.043 0.000 1.165 108 Y CA 2.256 60.387 58.100 0.051 0.000 1.148 108 Y CB -0.370 38.130 38.460 0.066 0.000 0.972 108 Y HN 0.334 nan 8.280 nan 0.000 0.504 109 D N -0.611 119.864 120.400 0.124 0.000 2.097 109 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 109 D C 2.466 178.742 176.300 -0.041 0.000 0.989 109 D CA 1.877 55.893 54.000 0.026 0.000 0.827 109 D CB -0.538 40.324 40.800 0.103 0.000 0.966 109 D HN 0.528 nan 8.370 nan 0.000 0.456 110 S N 0.046 115.742 115.700 -0.006 0.000 2.406 110 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 110 S C 2.236 176.814 174.600 -0.036 0.000 1.020 110 S CA 0.580 58.774 58.200 -0.011 0.000 0.965 110 S CB -0.543 62.665 63.200 0.013 0.000 0.798 110 S HN 0.071 nan 8.310 nan 0.000 0.488 111 V N 2.130 122.010 119.914 -0.058 0.000 2.453 111 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 111 V C 2.780 178.804 176.094 -0.116 0.000 1.048 111 V CA 1.876 64.136 62.300 -0.067 0.000 1.049 111 V CB -1.091 30.701 31.823 -0.051 0.000 0.672 111 V HN 0.523 nan 8.190 nan 0.000 0.457 112 S N -0.383 115.188 115.700 -0.215 0.000 2.383 112 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 112 S C 1.983 176.517 174.600 -0.111 0.000 1.030 112 S CA 1.403 59.469 58.200 -0.223 0.000 1.002 112 S CB -0.279 62.719 63.200 -0.337 0.000 0.829 112 S HN 0.574 nan 8.310 nan 0.000 0.467 113 K N 0.913 121.266 120.400 -0.079 0.000 2.147 113 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 113 K C 1.880 178.463 176.600 -0.028 0.000 1.049 113 K CA 1.365 57.628 56.287 -0.040 0.000 0.936 113 K CB -0.318 32.168 32.500 -0.023 0.000 0.722 113 K HN 0.602 nan 8.250 nan 0.000 0.446 114 I N -2.287 118.267 120.570 -0.028 0.000 3.883 114 I HA 0.078 4.248 4.170 -0.000 0.000 0.326 114 I C -0.087 176.022 176.117 -0.013 0.000 1.283 114 I CA -0.136 61.156 61.300 -0.013 0.000 1.161 114 I CB 0.415 38.413 38.000 -0.002 0.000 1.012 114 I HN -0.269 nan 8.210 nan 0.000 0.421 115 T N 2.607 117.145 114.554 -0.026 0.000 2.771 115 T HA 0.117 4.467 4.350 -0.000 0.000 0.291 115 T C -0.133 174.557 174.700 -0.017 0.000 0.954 115 T CA -0.213 61.876 62.100 -0.018 0.000 1.045 115 T CB 1.185 70.034 68.868 -0.030 0.000 0.917 115 T HN 0.192 nan 8.240 nan 0.000 0.484 116 D N 3.470 123.865 120.400 -0.008 0.000 2.425 116 D HA 0.047 4.687 4.640 -0.000 0.000 0.247 116 D C -1.438 174.859 176.300 -0.005 0.000 1.147 116 D CA -1.790 52.204 54.000 -0.010 0.000 0.879 116 D CB 1.474 42.266 40.800 -0.014 0.000 1.179 116 D HN 0.140 nan 8.370 nan 0.000 0.456 117 P HA -0.134 nan 4.420 nan 0.000 0.218 117 P C 0.656 177.960 177.300 0.007 0.000 1.146 117 P CA 1.407 64.506 63.100 -0.002 0.000 0.813 117 P CB 0.242 31.941 31.700 -0.002 0.000 0.778 118 K N -1.202 119.204 120.400 0.010 0.000 2.459 118 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 118 K C 1.707 178.343 176.600 0.059 0.000 1.030 118 K CA 0.152 56.456 56.287 0.027 0.000 1.026 118 K CB -0.306 32.202 32.500 0.014 0.000 0.809 118 K HN -0.002 nan 8.250 nan 0.000 0.504 119 V N 1.843 121.788 119.914 0.052 0.000 2.255 119 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 119 V C -0.965 175.193 176.094 0.107 0.000 1.051 119 V CA 1.877 64.233 62.300 0.093 0.000 1.018 119 V CB -0.921 30.944 31.823 0.069 0.000 0.641 119 V HN 0.208 nan 8.190 nan 0.000 0.445 120 P HA -0.139 nan 4.420 nan 0.000 0.216 120 P C 1.652 178.970 177.300 0.031 0.000 1.150 120 P CA 1.924 65.042 63.100 0.029 0.000 0.837 120 P CB -0.145 31.546 31.700 -0.014 0.000 0.786 121 A N -1.369 121.476 122.820 0.042 0.000 1.898 121 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 121 A C 2.289 179.907 177.584 0.057 0.000 1.181 121 A CA 1.429 53.489 52.037 0.038 0.000 0.620 121 A CB -1.909 17.117 19.000 0.042 0.000 0.819 121 A HN 0.151 nan 8.150 nan 0.000 0.442 122 Y N -0.004 120.291 120.300 -0.008 0.000 2.181 122 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 122 Y C 2.345 178.240 175.900 -0.007 0.000 1.146 122 Y CA 2.028 60.120 58.100 -0.013 0.000 1.164 122 Y CB -0.248 38.200 38.460 -0.020 0.000 0.982 122 Y HN 0.200 nan 8.280 nan 0.000 0.515 123 M N 0.360 119.924 119.600 -0.060 0.000 2.117 123 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 123 M C 2.256 178.493 176.300 -0.105 0.000 1.065 123 M CA 1.771 57.011 55.300 -0.100 0.000 1.114 123 M CB -1.019 31.617 32.600 0.060 0.000 1.361 123 M HN 0.275 nan 8.290 nan 0.000 0.408 124 K N 0.322 120.695 120.400 -0.045 0.000 2.148 124 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 124 K C 1.985 178.544 176.600 -0.068 0.000 1.050 124 K CA 1.609 57.886 56.287 -0.018 0.000 0.942 124 K CB 0.037 32.531 32.500 -0.011 0.000 0.724 124 K HN 0.359 nan 8.250 nan 0.000 0.446 125 S N 0.448 116.072 115.700 -0.126 0.000 2.469 125 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 125 S C 1.689 176.182 174.600 -0.179 0.000 0.998 125 S CA 0.742 58.860 58.200 -0.136 0.000 0.957 125 S CB -0.310 62.811 63.200 -0.131 0.000 0.764 125 S HN 0.337 nan 8.310 nan 0.000 0.514 126 L N 1.471 122.545 121.223 -0.248 0.000 2.567 126 L HA 0.303 4.643 4.340 -0.000 0.000 0.225 126 L C 0.828 177.594 176.870 -0.174 0.000 1.119 126 L CA -0.192 54.504 54.840 -0.240 0.000 0.871 126 L CB -0.070 41.794 42.059 -0.326 0.000 1.036 126 L HN 0.390 nan 8.230 nan 0.000 0.459 127 V N -4.954 114.885 119.914 -0.125 0.000 3.145 127 V HA 0.435 4.555 4.120 -0.000 0.000 0.311 127 V C -0.131 175.941 176.094 -0.036 0.000 1.238 127 V CA -1.143 61.101 62.300 -0.094 0.000 1.066 127 V CB 1.626 33.402 31.823 -0.079 0.000 1.144 127 V HN 0.015 nan 8.190 nan 0.000 0.465 128 N N 0.761 119.457 118.700 -0.008 0.000 2.401 128 N HA 0.207 4.947 4.740 -0.000 0.000 0.255 128 N C 1.245 176.781 175.510 0.044 0.000 1.110 128 N CA 0.802 53.858 53.050 0.010 0.000 0.949 128 N CB 1.307 39.799 38.487 0.009 0.000 1.110 128 N HN 1.043 nan 8.380 nan 0.000 0.490 129 G N 3.453 112.268 108.800 0.025 0.000 2.505 129 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 129 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 129 G C 1.345 176.265 174.900 0.034 0.000 1.145 129 G CA 1.178 46.295 45.100 0.027 0.000 0.761 129 G HN 0.710 nan 8.290 nan 0.000 0.571 130 A N 0.817 123.656 122.820 0.033 0.000 1.933 130 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 130 A C 2.102 179.716 177.584 0.050 0.000 1.175 130 A CA 2.044 54.103 52.037 0.037 0.000 0.628 130 A CB -0.351 18.667 19.000 0.031 0.000 0.814 130 A HN 0.292 nan 8.150 nan 0.000 0.444 131 D N 0.079 120.520 120.400 0.068 0.000 2.178 131 D HA -0.020 4.620 4.640 -0.000 0.000 0.202 131 D C 2.195 178.557 176.300 0.103 0.000 0.974 131 D CA 1.358 55.419 54.000 0.101 0.000 0.841 131 D CB -0.332 40.540 40.800 0.120 0.000 0.953 131 D HN 0.434 nan 8.370 nan 0.000 0.478 132 A N 1.121 123.994 122.820 0.088 0.000 1.873 132 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 132 A C 2.093 179.608 177.584 -0.115 0.000 1.186 132 A CA 1.335 53.303 52.037 -0.115 0.000 0.616 132 A CB -0.504 18.491 19.000 -0.009 0.000 0.823 132 A HN 0.163 nan 8.150 nan 0.000 0.442 133 E N -0.386 119.811 120.200 -0.005 0.000 2.085 133 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 133 E C 2.092 178.743 176.600 0.086 0.000 0.994 133 E CA 1.517 57.953 56.400 0.059 0.000 0.801 133 E CB -0.147 29.587 29.700 0.056 0.000 0.743 133 E HN 0.651 nan 8.360 nan 0.000 0.453 134 K N 0.664 121.099 120.400 0.058 0.000 2.057 134 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 134 K C 2.110 178.751 176.600 0.070 0.000 1.049 134 K CA 1.213 57.538 56.287 0.064 0.000 0.931 134 K CB -0.095 32.444 32.500 0.065 0.000 0.714 134 K HN 0.101 nan 8.250 nan 0.000 0.440 135 A N 0.196 123.035 122.820 0.032 0.000 1.898 135 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 135 A C 2.047 179.686 177.584 0.092 0.000 1.181 135 A CA 1.336 53.388 52.037 0.024 0.000 0.620 135 A CB -0.862 18.015 19.000 -0.204 0.000 0.819 135 A HN 0.566 nan 8.150 nan 0.000 0.442 136 Y N 0.866 121.127 120.300 -0.065 0.000 2.181 136 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 136 Y C 2.159 178.140 175.900 0.135 0.000 1.146 136 Y CA 2.038 60.160 58.100 0.036 0.000 1.164 136 Y CB -0.419 38.033 38.460 -0.013 0.000 0.982 136 Y HN 0.490 nan 8.280 nan 0.000 0.515 137 E N -0.774 119.438 120.200 0.019 0.000 2.110 137 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 137 E C 2.435 179.014 176.600 -0.035 0.000 0.988 137 E CA 1.030 57.391 56.400 -0.065 0.000 0.804 137 E CB -0.568 29.138 29.700 0.009 0.000 0.745 137 E HN 0.607 nan 8.360 nan 0.000 0.458 138 G N 0.661 109.488 108.800 0.045 0.000 2.440 138 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 138 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 138 G C 1.360 176.316 174.900 0.094 0.000 1.154 138 G CA 0.600 45.746 45.100 0.076 0.000 0.767 138 G HN 0.255 nan 8.290 nan 0.000 0.552 139 F N 1.304 121.239 119.950 -0.025 0.000 2.102 139 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 139 F C 2.432 178.217 175.800 -0.025 0.000 1.105 139 F CA 1.117 59.120 58.000 0.005 0.000 1.239 139 F CB -0.280 38.725 39.000 0.009 0.000 0.991 139 F HN 0.047 nan 8.300 nan 0.000 0.474 140 L N -0.096 120.936 121.223 -0.318 0.000 2.079 140 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 140 L C 2.764 179.470 176.870 -0.273 0.000 1.081 140 L CA 1.188 55.795 54.840 -0.388 0.000 0.752 140 L CB -1.211 40.641 42.059 -0.345 0.000 0.896 140 L HN 0.284 nan 8.230 nan 0.000 0.433 141 A N -0.262 122.465 122.820 -0.155 0.000 1.872 141 A HA -0.235 4.085 4.320 -0.000 0.000 0.214 141 A C 2.153 179.687 177.584 -0.084 0.000 1.187 141 A CA 1.198 53.179 52.037 -0.092 0.000 0.614 141 A CB -0.765 18.219 19.000 -0.027 0.000 0.826 141 A HN 0.372 nan 8.150 nan 0.000 0.442 142 F N 1.991 121.813 119.950 -0.213 0.000 2.095 142 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 142 F C 2.245 177.885 175.800 -0.265 0.000 1.104 142 F CA 2.380 60.261 58.000 -0.198 0.000 1.232 142 F CB -0.205 38.705 39.000 -0.150 0.000 0.987 142 F HN 0.309 nan 8.300 nan 0.000 0.475 143 K N -0.238 119.910 120.400 -0.420 0.000 2.280 143 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 143 K C 1.473 177.851 176.600 -0.370 0.000 1.047 143 K CA 1.925 57.918 56.287 -0.491 0.000 0.942 143 K CB -0.751 31.388 32.500 -0.602 0.000 0.739 143 K HN 0.211 nan 8.250 nan 0.000 0.457 144 D N 0.690 120.909 120.400 -0.301 0.000 2.123 144 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 144 D C 1.953 178.116 176.300 -0.229 0.000 0.976 144 D CA 1.189 55.058 54.000 -0.219 0.000 0.831 144 D CB -0.097 40.605 40.800 -0.164 0.000 0.974 144 D HN 0.105 nan 8.370 nan 0.000 0.469 145 V N 0.807 120.551 119.914 -0.284 0.000 2.343 145 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 145 V C 2.682 178.588 176.094 -0.313 0.000 1.051 145 V CA 0.971 63.106 62.300 -0.275 0.000 1.036 145 V CB -0.495 31.151 31.823 -0.295 0.000 0.654 145 V HN 0.043 nan 8.190 nan 0.000 0.451 146 V N 0.025 119.666 119.914 -0.455 0.000 2.295 146 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 146 V C 2.449 178.409 176.094 -0.222 0.000 1.049 146 V CA 2.454 64.530 62.300 -0.372 0.000 1.024 146 V CB -0.704 30.856 31.823 -0.438 0.000 0.648 146 V HN 0.556 nan 8.190 nan 0.000 0.447 147 K N 0.007 120.282 120.400 -0.209 0.000 2.103 147 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 147 K C 2.170 178.701 176.600 -0.116 0.000 1.048 147 K CA 1.354 57.555 56.287 -0.143 0.000 0.930 147 K CB -0.040 32.378 32.500 -0.137 0.000 0.716 147 K HN 0.256 nan 8.250 nan 0.000 0.444 148 K N 0.193 120.518 120.400 -0.124 0.000 2.209 148 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 148 K C 1.798 178.348 176.600 -0.083 0.000 1.048 148 K CA 1.171 57.400 56.287 -0.096 0.000 0.940 148 K CB -0.042 32.401 32.500 -0.095 0.000 0.729 148 K HN 0.084 nan 8.250 nan 0.000 0.451 149 S N 0.551 116.193 115.700 -0.096 0.000 2.556 149 S HA 0.018 4.488 4.470 -0.000 0.000 0.216 149 S C 0.695 175.256 174.600 -0.065 0.000 0.970 149 S CA -0.306 57.848 58.200 -0.077 0.000 0.912 149 S CB 0.307 63.456 63.200 -0.085 0.000 0.790 149 S HN 0.326 nan 8.310 nan 0.000 0.504 150 Q N 2.788 122.546 119.800 -0.070 0.000 2.337 150 Q HA 0.243 4.583 4.340 -0.000 0.000 0.270 150 Q C 0.245 176.221 176.000 -0.040 0.000 1.002 150 Q CA -0.412 55.358 55.803 -0.054 0.000 0.888 150 Q CB 0.682 29.384 28.738 -0.059 0.000 1.222 150 Q HN 0.326 nan 8.270 nan 0.000 0.400 151 V N 1.639 121.535 119.914 -0.030 0.000 3.237 151 V HA 0.150 4.270 4.120 -0.000 0.000 0.305 151 V C 0.814 176.895 176.094 -0.021 0.000 1.096 151 V CA 0.642 62.928 62.300 -0.023 0.000 1.130 151 V CB 1.060 32.873 31.823 -0.017 0.000 1.048 151 V HN 1.043 nan 8.190 nan 0.000 0.484 152 T N -1.698 112.845 114.554 -0.018 0.000 3.001 152 T HA 0.316 4.666 4.350 -0.000 0.000 0.251 152 T C 0.591 175.284 174.700 -0.011 0.000 1.040 152 T CA 0.457 62.548 62.100 -0.015 0.000 0.985 152 T CB -0.301 68.558 68.868 -0.015 0.000 1.011 152 T HN 1.278 nan 8.240 nan 0.000 0.509 153 S N 0.490 116.184 115.700 -0.010 0.000 2.549 153 S HA 0.831 5.301 4.470 -0.000 0.000 0.280 153 S C -0.507 174.089 174.600 -0.006 0.000 1.109 153 S CA -1.025 57.171 58.200 -0.007 0.000 0.905 153 S CB 1.716 64.912 63.200 -0.006 0.000 1.081 153 S HN 0.542 nan 8.310 nan 0.000 0.477 154 A N 1.428 124.245 122.820 -0.005 0.000 2.340 154 A HA 0.787 5.107 4.320 -0.000 0.000 0.268 154 A C 0.710 178.292 177.584 -0.003 0.000 1.100 154 A CA -0.235 51.799 52.037 -0.005 0.000 0.803 154 A CB -0.199 18.797 19.000 -0.007 0.000 1.043 154 A HN 1.610 nan 8.150 nan 0.000 0.488 155 A N 1.431 124.250 122.820 -0.002 0.000 2.386 155 A HA 0.554 4.874 4.320 -0.000 0.000 0.246 155 A C 0.942 178.528 177.584 0.003 0.000 1.089 155 A CA 0.267 52.304 52.037 0.001 0.000 0.790 155 A CB -0.248 18.753 19.000 0.002 0.000 1.042 155 A HN 1.695 nan 8.150 nan 0.000 0.497 156 G N 0.200 109.003 108.800 0.005 0.000 2.572 156 G HA2 0.515 4.475 3.960 -0.000 0.000 0.261 156 G HA3 0.515 4.475 3.960 -0.000 0.000 0.261 156 G C -2.124 172.783 174.900 0.011 0.000 1.197 156 G CA -1.004 44.101 45.100 0.008 0.000 0.870 156 G HN 0.685 nan 8.290 nan 0.000 0.548 157 P HA 0.257 nan 4.420 nan 0.000 0.269 157 P C 0.118 177.429 177.300 0.018 0.000 1.217 157 P CA -0.058 63.054 63.100 0.020 0.000 0.783 157 P CB 0.672 32.387 31.700 0.025 0.000 0.898 158 A N 1.937 124.770 122.820 0.021 0.000 2.346 158 A HA 0.439 4.759 4.320 -0.000 0.000 0.252 158 A C 0.529 178.123 177.584 0.016 0.000 1.089 158 A CA -0.129 51.919 52.037 0.019 0.000 0.797 158 A CB -0.533 18.481 19.000 0.024 0.000 1.047 158 A HN 0.636 nan 8.150 nan 0.000 0.494 159 T N -0.653 113.909 114.554 0.014 0.000 2.771 159 T HA 0.529 4.878 4.350 -0.000 0.000 0.291 159 T C -0.373 174.333 174.700 0.011 0.000 0.954 159 T CA -0.600 61.506 62.100 0.011 0.000 1.045 159 T CB 0.640 69.513 68.868 0.008 0.000 0.917 159 T HN 0.475 nan 8.240 nan 0.000 0.484 160 V N 5.409 125.329 119.914 0.009 0.000 2.417 160 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 160 V C -1.765 174.332 176.094 0.005 0.000 1.024 160 V CA -1.565 60.740 62.300 0.008 0.000 0.861 160 V CB 0.851 32.678 31.823 0.006 0.000 0.985 160 V HN 0.851 nan 8.190 nan 0.000 0.436 161 P HA 0.392 nan 4.420 nan 0.000 0.273 161 P C -0.697 176.603 177.300 0.000 0.000 1.250 161 P CA -0.220 62.881 63.100 0.002 0.000 0.793 161 P CB 0.536 32.237 31.700 0.003 0.000 1.011 162 S N -1.156 114.543 115.700 -0.001 0.000 2.548 162 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 162 S C 0.402 175.000 174.600 -0.003 0.000 1.129 162 S CA 0.175 58.373 58.200 -0.003 0.000 0.931 162 S CB 0.751 63.948 63.200 -0.005 0.000 1.068 162 S HN 0.906 nan 8.310 nan 0.000 0.480 163 G N 3.525 112.323 108.800 -0.004 0.000 2.203 163 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.263 163 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.263 163 G C -0.160 174.739 174.900 -0.003 0.000 1.012 163 G CA 0.655 45.753 45.100 -0.003 0.000 0.749 163 G HN 0.938 nan 8.290 nan 0.000 0.512 164 D N -0.654 119.746 120.400 -0.001 0.000 2.377 164 D HA 0.301 4.941 4.640 -0.000 0.000 0.245 164 D C 1.422 177.720 176.300 -0.004 0.000 1.196 164 D CA -0.356 53.641 54.000 -0.004 0.000 0.962 164 D CB 0.546 41.343 40.800 -0.004 0.000 1.127 164 D HN 0.215 nan 8.370 nan 0.000 0.471 165 K N -0.175 120.217 120.400 -0.013 0.000 2.063 165 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 165 K C 2.058 178.650 176.600 -0.013 0.000 1.048 165 K CA 1.084 57.359 56.287 -0.019 0.000 0.928 165 K CB -0.249 32.228 32.500 -0.037 0.000 0.713 165 K HN 0.445 nan 8.250 nan 0.000 0.442 166 I N 0.608 121.168 120.570 -0.016 0.000 2.226 166 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 166 I C 2.508 178.687 176.117 0.104 0.000 1.100 166 I CA 1.295 62.603 61.300 0.014 0.000 1.374 166 I CB -0.622 37.376 38.000 -0.003 0.000 1.057 166 I HN 0.300 nan 8.210 nan 0.000 0.413 167 G N 0.428 109.261 108.800 0.055 0.000 2.418 167 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 167 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 167 G C 1.700 176.624 174.900 0.039 0.000 1.158 167 G CA 0.849 45.974 45.100 0.043 0.000 0.771 167 G HN 0.243 nan 8.290 nan 0.000 0.545 168 V N 1.415 121.349 119.914 0.035 0.000 2.358 168 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 168 V C 3.301 179.428 176.094 0.055 0.000 1.047 168 V CA 1.940 64.256 62.300 0.028 0.000 1.035 168 V CB -0.743 31.089 31.823 0.016 0.000 0.658 168 V HN 0.465 nan 8.190 nan 0.000 0.452 169 A N -0.010 122.872 122.820 0.103 0.000 1.930 169 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 169 A C 2.387 180.121 177.584 0.250 0.000 1.175 169 A CA 1.849 54.001 52.037 0.192 0.000 0.627 169 A CB -0.664 18.454 19.000 0.197 0.000 0.815 169 A HN 0.560 nan 8.150 nan 0.000 0.443 170 A N -1.091 121.857 122.820 0.214 0.000 1.969 170 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 170 A C 2.104 179.596 177.584 -0.153 0.000 1.169 170 A CA 1.982 53.971 52.037 -0.080 0.000 0.635 170 A CB -0.401 18.571 19.000 -0.046 0.000 0.810 170 A HN 0.505 nan 8.150 nan 0.000 0.445 171 Q N -0.483 119.281 119.800 -0.061 0.000 2.084 171 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 171 Q C 2.172 178.141 176.000 -0.052 0.000 0.978 171 Q CA 1.932 57.694 55.803 -0.069 0.000 0.844 171 Q CB -0.273 28.444 28.738 -0.034 0.000 0.898 171 Q HN 0.605 nan 8.270 nan 0.000 0.426 172 Q N -0.214 119.577 119.800 -0.014 0.000 2.079 172 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 172 Q C 2.101 178.098 176.000 -0.005 0.000 0.974 172 Q CA 1.077 56.885 55.803 0.008 0.000 0.840 172 Q CB -0.771 27.989 28.738 0.037 0.000 0.898 172 Q HN 0.405 nan 8.270 nan 0.000 0.430 173 L N 0.816 122.005 121.223 -0.058 0.000 2.012 173 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 173 L C 2.022 178.843 176.870 -0.081 0.000 1.073 173 L CA 1.969 56.741 54.840 -0.113 0.000 0.748 173 L CB -0.798 41.016 42.059 -0.409 0.000 0.891 173 L HN 0.029 nan 8.230 nan 0.000 0.431 174 S N -0.436 115.159 115.700 -0.175 0.000 2.368 174 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 174 S C 1.781 176.469 174.600 0.147 0.000 1.030 174 S CA 1.514 59.646 58.200 -0.114 0.000 0.999 174 S CB -0.402 62.594 63.200 -0.339 0.000 0.844 174 S HN 0.574 nan 8.310 nan 0.000 0.459 175 E N 1.354 121.591 120.200 0.063 0.000 2.077 175 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 175 E C 2.320 179.009 176.600 0.149 0.000 0.989 175 E CA 1.007 57.463 56.400 0.094 0.000 0.800 175 E CB -0.252 29.474 29.700 0.043 0.000 0.746 175 E HN 0.523 nan 8.360 nan 0.000 0.452 176 A N 0.979 123.874 122.820 0.124 0.000 1.969 176 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 176 A C 2.189 179.880 177.584 0.180 0.000 1.169 176 A CA 1.699 53.813 52.037 0.128 0.000 0.635 176 A CB -0.208 18.849 19.000 0.095 0.000 0.810 176 A HN 0.298 nan 8.150 nan 0.000 0.445 177 S N -2.976 112.881 115.700 0.261 0.000 2.523 177 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 177 S C 1.539 176.393 174.600 0.424 0.000 0.996 177 S CA 0.280 58.690 58.200 0.350 0.000 0.921 177 S CB -0.592 62.841 63.200 0.389 0.000 0.829 177 S HN 0.442 nan 8.310 nan 0.000 0.495 178 Y N 3.765 124.219 120.300 0.258 0.000 2.207 178 Y HA 0.072 4.622 4.550 -0.000 0.000 0.287 178 Y C -1.175 174.760 175.900 0.058 0.000 1.156 178 Y CA 1.134 59.295 58.100 0.102 0.000 1.182 178 Y CB -1.379 37.153 38.460 0.120 0.000 0.979 178 Y HN 0.268 nan 8.280 nan 0.000 0.521 179 P HA -0.213 nan 4.420 nan 0.000 0.215 179 P C 1.570 178.883 177.300 0.022 0.000 1.153 179 P CA 1.715 64.826 63.100 0.018 0.000 0.853 179 P CB -0.387 31.368 31.700 0.092 0.000 0.788 180 F N 0.280 120.203 119.950 -0.045 0.000 2.134 180 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 180 F C 1.938 177.694 175.800 -0.073 0.000 1.097 180 F CA 1.105 59.077 58.000 -0.046 0.000 1.264 180 F CB -1.119 37.886 39.000 0.009 0.000 1.001 180 F HN -0.251 nan 8.300 nan 0.000 0.479 181 L N 1.042 122.136 121.223 -0.215 0.000 2.079 181 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 181 L C 2.286 179.022 176.870 -0.222 0.000 1.081 181 L CA 1.883 56.533 54.840 -0.317 0.000 0.752 181 L CB -0.741 41.059 42.059 -0.431 0.000 0.896 181 L HN 0.081 nan 8.230 nan 0.000 0.433 182 K N -0.695 119.491 120.400 -0.356 0.000 2.211 182 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 182 K C 1.823 178.327 176.600 -0.159 0.000 1.050 182 K CA 1.390 57.511 56.287 -0.276 0.000 0.945 182 K CB -0.033 32.244 32.500 -0.373 0.000 0.732 182 K HN 0.477 nan 8.250 nan 0.000 0.451 183 E N 0.574 120.654 120.200 -0.200 0.000 2.299 183 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 183 E C 0.217 176.656 176.600 -0.268 0.000 0.998 183 E CA 0.070 56.358 56.400 -0.186 0.000 0.851 183 E CB 0.157 29.773 29.700 -0.139 0.000 0.795 183 E HN 0.206 nan 8.360 nan 0.000 0.492 184 I N 2.305 122.613 120.570 -0.436 0.000 2.648 184 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 184 I C 0.420 176.156 176.117 -0.635 0.000 1.153 184 I CA -0.077 60.822 61.300 -0.667 0.000 1.426 184 I CB 0.341 37.647 38.000 -1.157 0.000 1.381 184 I HN -0.075 nan 8.210 nan 0.000 0.571 185 D N 6.301 126.438 120.400 -0.438 0.000 2.435 185 D HA 0.029 4.669 4.640 -0.000 0.000 0.230 185 D C 0.472 176.647 176.300 -0.208 0.000 1.215 185 D CA -0.166 53.692 54.000 -0.235 0.000 0.947 185 D CB 0.262 40.981 40.800 -0.134 0.000 1.048 185 D HN 0.347 nan 8.370 nan 0.000 0.512 186 W N 2.702 124.013 121.300 0.019 0.000 2.525 186 W HA 0.031 4.691 4.660 0.000 0.000 0.259 186 W C 1.586 178.160 176.519 0.091 0.000 1.253 186 W CA 0.011 57.368 57.345 0.020 0.000 1.262 186 W CB 0.069 29.490 29.460 -0.065 0.000 1.122 186 W HN 0.384 nan 8.180 nan 0.000 0.607 187 L N -0.250 121.111 121.223 0.230 0.000 2.700 187 L HA 0.201 4.541 4.340 -0.000 0.000 0.234 187 L C 1.257 178.195 176.870 0.113 0.000 1.156 187 L CA -0.217 54.721 54.840 0.164 0.000 0.946 187 L CB -0.457 41.664 42.059 0.104 0.000 1.216 187 L HN -0.267 nan 8.230 nan 0.000 0.493 188 S N 0.710 116.477 115.700 0.112 0.000 2.603 188 S HA 0.031 4.501 4.470 -0.000 0.000 0.268 188 S C 0.965 175.526 174.600 -0.066 0.000 1.317 188 S CA -0.447 57.726 58.200 -0.046 0.000 1.012 188 S CB 0.837 63.907 63.200 -0.216 0.000 0.926 188 S HN 0.466 nan 8.310 nan 0.000 0.539 189 D N 2.834 123.163 120.400 -0.120 0.000 2.339 189 D HA -0.031 4.609 4.640 -0.000 0.000 0.217 189 D C 1.615 177.799 176.300 -0.194 0.000 1.050 189 D CA 0.075 54.022 54.000 -0.089 0.000 0.856 189 D CB -0.409 40.358 40.800 -0.056 0.000 0.922 189 D HN 0.291 nan 8.370 nan 0.000 0.518 190 V N 0.327 119.998 119.914 -0.406 0.000 2.568 190 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 190 V C 1.354 177.204 176.094 -0.407 0.000 1.072 190 V CA 1.453 63.489 62.300 -0.439 0.000 1.084 190 V CB -0.775 30.729 31.823 -0.531 0.000 0.676 190 V HN 0.112 nan 8.190 nan 0.000 0.469 191 Y N -1.012 119.275 120.300 -0.021 0.000 2.497 191 Y HA 0.043 4.593 4.550 -0.000 0.000 0.292 191 Y C 2.078 177.983 175.900 0.009 0.000 1.137 191 Y CA 0.880 58.977 58.100 -0.006 0.000 1.285 191 Y CB -0.599 37.864 38.460 0.005 0.000 0.991 191 Y HN 0.257 nan 8.280 nan 0.000 0.556 192 M N -0.388 119.253 119.600 0.068 0.000 2.419 192 M HA 0.093 4.573 4.480 -0.000 0.000 0.252 192 M C -0.110 176.200 176.300 0.018 0.000 1.143 192 M CA 0.065 55.399 55.300 0.058 0.000 0.985 192 M CB 0.402 33.036 32.600 0.057 0.000 1.489 192 M HN -0.249 nan 8.290 nan 0.000 0.484 193 K N 2.344 122.738 120.400 -0.009 0.000 2.249 193 K HA 0.378 4.698 4.320 -0.000 0.000 0.280 193 K C -2.193 174.409 176.600 0.004 0.000 1.033 193 K CA -1.626 54.650 56.287 -0.019 0.000 0.946 193 K CB 0.113 32.586 32.500 -0.045 0.000 1.005 193 K HN 0.054 nan 8.250 nan 0.000 0.469 194 P HA 0.116 nan 4.420 nan 0.000 0.272 194 P C -0.266 177.043 177.300 0.014 0.000 1.240 194 P CA -0.344 62.765 63.100 0.016 0.000 0.791 194 P CB 0.599 32.306 31.700 0.012 0.000 0.978 195 L N 2.575 123.810 121.223 0.021 0.000 2.361 195 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 195 L C -1.854 175.023 176.870 0.011 0.000 1.113 195 L CA -1.944 52.906 54.840 0.017 0.000 0.849 195 L CB -0.228 41.843 42.059 0.021 0.000 1.155 195 L HN 0.223 nan 8.230 nan 0.000 0.452 196 P HA 0.022 nan 4.420 nan 0.000 0.261 196 P C 0.833 178.136 177.300 0.004 0.000 1.183 196 P CA 0.460 63.562 63.100 0.003 0.000 0.761 196 P CB 0.688 32.388 31.700 0.000 0.000 0.785 197 G N 1.665 110.468 108.800 0.004 0.000 2.168 197 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 197 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 197 G C -0.014 174.891 174.900 0.009 0.000 0.997 197 G CA -0.034 45.069 45.100 0.006 0.000 0.708 197 G HN 0.532 nan 8.290 nan 0.000 0.520 198 V N 1.540 121.462 119.914 0.013 0.000 2.384 198 V HA 0.656 4.776 4.120 -0.000 0.000 0.287 198 V C 0.883 176.991 176.094 0.024 0.000 1.020 198 V CA -0.218 62.092 62.300 0.018 0.000 0.850 198 V CB 1.558 33.392 31.823 0.019 0.000 0.987 198 V HN 0.845 nan 8.190 nan 0.000 0.436 199 S N 4.318 120.034 115.700 0.026 0.000 2.614 199 S HA 0.511 4.981 4.470 -0.000 0.000 0.265 199 S C 1.448 176.076 174.600 0.047 0.000 1.303 199 S CA 0.123 58.343 58.200 0.034 0.000 1.000 199 S CB 1.590 64.809 63.200 0.031 0.000 0.935 199 S HN 1.068 nan 8.310 nan 0.000 0.551 200 A N 0.985 123.841 122.820 0.061 0.000 1.940 200 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 200 A C 2.311 179.941 177.584 0.077 0.000 1.176 200 A CA 1.339 53.425 52.037 0.083 0.000 0.631 200 A CB -0.865 18.204 19.000 0.115 0.000 0.814 200 A HN 0.810 nan 8.150 nan 0.000 0.446 201 Q N -0.399 119.440 119.800 0.065 0.000 2.167 201 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 201 Q C 2.121 178.149 176.000 0.046 0.000 0.970 201 Q CA 1.553 57.390 55.803 0.056 0.000 0.855 201 Q CB -0.356 28.410 28.738 0.047 0.000 0.911 201 Q HN 0.838 nan 8.270 nan 0.000 0.438 202 Q N -0.241 119.583 119.800 0.041 0.000 2.079 202 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 202 Q C 2.279 178.301 176.000 0.037 0.000 0.974 202 Q CA 1.285 57.108 55.803 0.034 0.000 0.840 202 Q CB 0.033 28.787 28.738 0.027 0.000 0.898 202 Q HN 0.202 nan 8.270 nan 0.000 0.430 203 S N 1.083 116.809 115.700 0.043 0.000 2.368 203 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 203 S C 1.834 176.465 174.600 0.051 0.000 1.030 203 S CA 0.914 59.142 58.200 0.046 0.000 0.999 203 S CB -0.271 62.963 63.200 0.057 0.000 0.844 203 S HN 0.232 nan 8.310 nan 0.000 0.459 204 L N 1.873 123.130 121.223 0.058 0.000 2.042 204 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 204 L C 1.918 178.822 176.870 0.056 0.000 1.076 204 L CA 1.822 56.698 54.840 0.059 0.000 0.749 204 L CB -0.450 41.646 42.059 0.061 0.000 0.893 204 L HN 0.133 nan 8.230 nan 0.000 0.432 205 K N -0.899 119.531 120.400 0.051 0.000 2.148 205 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 205 K C 2.026 178.657 176.600 0.052 0.000 1.050 205 K CA 1.086 57.404 56.287 0.053 0.000 0.942 205 K CB -0.259 32.267 32.500 0.044 0.000 0.724 205 K HN 0.489 nan 8.250 nan 0.000 0.446 206 A N 1.215 124.060 122.820 0.042 0.000 1.874 206 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 206 A C 2.056 179.664 177.584 0.040 0.000 1.189 206 A CA 0.907 52.965 52.037 0.035 0.000 0.615 206 A CB -0.400 18.614 19.000 0.023 0.000 0.830 206 A HN 0.133 nan 8.150 nan 0.000 0.443 207 I N 0.019 120.616 120.570 0.044 0.000 2.361 207 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 207 I C 2.194 178.341 176.117 0.050 0.000 1.133 207 I CA 1.672 62.998 61.300 0.043 0.000 1.413 207 I CB -0.304 37.722 38.000 0.043 0.000 1.073 207 I HN 0.350 nan 8.210 nan 0.000 0.424 208 D N 1.180 121.622 120.400 0.069 0.000 2.133 208 D HA -0.215 4.425 4.640 -0.000 0.000 0.195 208 D C 2.103 178.443 176.300 0.067 0.000 0.997 208 D CA 1.388 55.451 54.000 0.106 0.000 0.840 208 D CB 0.103 40.991 40.800 0.148 0.000 0.947 208 D HN 0.026 nan 8.370 nan 0.000 0.452 209 K N -0.206 120.222 120.400 0.048 0.000 2.097 209 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 209 K C 2.271 178.878 176.600 0.011 0.000 1.049 209 K CA 0.786 57.086 56.287 0.022 0.000 0.933 209 K CB -0.454 32.067 32.500 0.035 0.000 0.717 209 K HN 0.399 nan 8.250 nan 0.000 0.442 210 M N 0.052 119.667 119.600 0.024 0.000 2.200 210 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 210 M C 2.234 178.538 176.300 0.006 0.000 1.066 210 M CA 1.243 56.555 55.300 0.021 0.000 1.127 210 M CB -0.316 32.301 32.600 0.028 0.000 1.379 210 M HN 0.000 nan 8.290 nan 0.000 0.420 211 I N -0.435 120.138 120.570 0.006 0.000 2.226 211 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 211 I C 2.326 178.426 176.117 -0.028 0.000 1.100 211 I CA 1.066 62.366 61.300 0.001 0.000 1.374 211 I CB -0.388 37.634 38.000 0.037 0.000 1.057 211 I HN 0.057 nan 8.210 nan 0.000 0.413 212 V N 0.525 120.390 119.914 -0.082 0.000 2.343 212 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 212 V C 2.432 178.479 176.094 -0.079 0.000 1.051 212 V CA 2.217 64.418 62.300 -0.165 0.000 1.036 212 V CB -0.475 31.188 31.823 -0.267 0.000 0.654 212 V HN 0.478 nan 8.190 nan 0.000 0.451 213 M N 0.373 119.950 119.600 -0.038 0.000 2.117 213 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 213 M C 2.031 178.329 176.300 -0.002 0.000 1.065 213 M CA 2.320 57.615 55.300 -0.009 0.000 1.114 213 M CB -0.592 32.017 32.600 0.015 0.000 1.361 213 M HN 0.373 nan 8.290 nan 0.000 0.408 214 G N -0.515 108.284 108.800 -0.001 0.000 2.422 214 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 214 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 214 G C 1.472 176.374 174.900 0.003 0.000 1.146 214 G CA 0.853 45.955 45.100 0.004 0.000 0.769 214 G HN 0.637 nan 8.290 nan 0.000 0.547 215 A N 0.067 122.883 122.820 -0.005 0.000 2.015 215 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 215 A C 2.270 179.853 177.584 -0.002 0.000 1.163 215 A CA 1.661 53.697 52.037 -0.000 0.000 0.646 215 A CB -0.231 18.766 19.000 -0.005 0.000 0.806 215 A HN 0.455 nan 8.150 nan 0.000 0.448 216 Q N -0.530 119.265 119.800 -0.009 0.000 2.331 216 Q HA 0.258 4.598 4.340 -0.000 0.000 0.203 216 Q C 1.059 177.061 176.000 0.004 0.000 0.944 216 Q CA 0.206 56.006 55.803 -0.004 0.000 0.892 216 Q CB -0.176 28.556 28.738 -0.010 0.000 0.983 216 Q HN 0.649 nan 8.270 nan 0.000 0.482 217 A N 1.556 124.381 122.820 0.008 0.000 2.448 217 A HA -0.011 4.309 4.320 -0.000 0.000 0.239 217 A C -0.435 177.157 177.584 0.015 0.000 1.080 217 A CA -0.267 51.779 52.037 0.015 0.000 0.779 217 A CB 0.117 19.130 19.000 0.021 0.000 1.026 217 A HN 0.212 nan 8.150 nan 0.000 0.499 218 D N 0.654 121.064 120.400 0.016 0.000 2.401 218 D HA 0.350 4.990 4.640 -0.000 0.000 0.254 218 D C 1.485 177.796 176.300 0.018 0.000 1.192 218 D CA 0.972 54.981 54.000 0.015 0.000 0.885 218 D CB 0.750 41.559 40.800 0.015 0.000 1.147 218 D HN 0.481 nan 8.370 nan 0.000 0.478 219 G N 3.825 112.635 108.800 0.016 0.000 2.442 219 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 219 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 219 G C 1.517 176.429 174.900 0.019 0.000 1.141 219 G CA 0.841 45.952 45.100 0.017 0.000 0.763 219 G HN 0.610 nan 8.290 nan 0.000 0.554 220 N N 0.805 119.516 118.700 0.018 0.000 2.171 220 N HA 0.078 4.818 4.740 -0.000 0.000 0.184 220 N C 2.383 177.908 175.510 0.025 0.000 1.021 220 N CA 1.528 54.590 53.050 0.019 0.000 0.854 220 N CB -0.353 38.143 38.487 0.016 0.000 0.994 220 N HN 0.211 nan 8.380 nan 0.000 0.426 221 A N 0.675 123.510 122.820 0.026 0.000 1.902 221 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 221 A C 2.290 179.900 177.584 0.043 0.000 1.181 221 A CA 0.978 53.035 52.037 0.033 0.000 0.623 221 A CB -0.849 18.169 19.000 0.031 0.000 0.818 221 A HN 0.385 nan 8.150 nan 0.000 0.443 222 L N -0.708 120.539 121.223 0.039 0.000 2.017 222 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 222 L C 2.700 179.598 176.870 0.047 0.000 1.073 222 L CA 2.017 56.883 54.840 0.043 0.000 0.745 222 L CB -0.419 41.659 42.059 0.031 0.000 0.894 222 L HN 0.510 nan 8.230 nan 0.000 0.432 223 K N 0.257 120.680 120.400 0.038 0.000 2.026 223 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 223 K C 2.075 178.705 176.600 0.050 0.000 1.048 223 K CA 1.482 57.792 56.287 0.038 0.000 0.929 223 K CB -0.077 32.439 32.500 0.028 0.000 0.713 223 K HN 0.272 nan 8.250 nan 0.000 0.439 224 A N 0.939 123.787 122.820 0.048 0.000 1.933 224 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 224 A C 2.294 179.920 177.584 0.070 0.000 1.175 224 A CA 1.778 53.845 52.037 0.050 0.000 0.628 224 A CB -0.691 18.331 19.000 0.037 0.000 0.814 224 A HN 0.497 nan 8.150 nan 0.000 0.444 225 A N -0.141 122.733 122.820 0.089 0.000 1.930 225 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 225 A C 2.485 180.217 177.584 0.247 0.000 1.175 225 A CA 1.940 54.065 52.037 0.147 0.000 0.627 225 A CB -0.937 18.155 19.000 0.154 0.000 0.815 225 A HN 1.002 nan 8.150 nan 0.000 0.443 226 A N -0.077 122.843 122.820 0.165 0.000 1.902 226 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 226 A C 1.906 179.596 177.584 0.177 0.000 1.181 226 A CA 1.661 53.791 52.037 0.154 0.000 0.623 226 A CB -0.545 18.497 19.000 0.070 0.000 0.818 226 A HN 0.627 nan 8.150 nan 0.000 0.443 227 E N -0.252 120.027 120.200 0.131 0.000 2.110 227 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 227 E C 2.266 178.939 176.600 0.122 0.000 0.988 227 E CA 0.933 57.415 56.400 0.137 0.000 0.804 227 E CB -0.288 29.467 29.700 0.092 0.000 0.745 227 E HN 0.625 nan 8.360 nan 0.000 0.458 228 A N 0.732 123.598 122.820 0.075 0.000 1.933 228 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 228 A C 1.623 179.172 177.584 -0.059 0.000 1.175 228 A CA 1.616 53.643 52.037 -0.017 0.000 0.628 228 A CB -0.652 18.307 19.000 -0.069 0.000 0.814 228 A HN 0.245 nan 8.150 nan 0.000 0.444 229 H N -2.281 116.810 119.070 0.035 0.000 2.395 229 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 229 H C 2.071 177.422 175.328 0.039 0.000 1.070 229 H CA 1.734 57.797 56.048 0.025 0.000 1.356 229 H CB -0.209 29.570 29.762 0.030 0.000 1.401 229 H HN 0.772 nan 8.280 nan 0.000 0.524 230 H N 1.066 120.197 119.070 0.103 0.000 2.352 230 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 230 H C 2.206 177.546 175.328 0.019 0.000 1.097 230 H CA 1.852 57.931 56.048 0.050 0.000 1.311 230 H CB 0.079 29.865 29.762 0.040 0.000 1.377 230 H HN 0.142 nan 8.280 nan 0.000 0.504 231 K N -0.133 120.142 120.400 -0.208 0.000 2.057 231 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 231 K C 2.299 178.790 176.600 -0.181 0.000 1.049 231 K CA 0.980 57.110 56.287 -0.261 0.000 0.931 231 K CB -0.301 32.119 32.500 -0.134 0.000 0.714 231 K HN 0.374 nan 8.250 nan 0.000 0.440 232 A N 1.419 124.166 122.820 -0.120 0.000 1.940 232 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 232 A C 2.048 179.572 177.584 -0.100 0.000 1.176 232 A CA 1.374 53.348 52.037 -0.104 0.000 0.631 232 A CB -0.535 18.397 19.000 -0.113 0.000 0.814 232 A HN 0.336 nan 8.150 nan 0.000 0.446 233 I N -0.299 120.222 120.570 -0.081 0.000 2.361 233 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 233 I C 2.550 178.619 176.117 -0.081 0.000 1.133 233 I CA 0.967 62.229 61.300 -0.063 0.000 1.413 233 I CB -0.407 37.594 38.000 0.001 0.000 1.073 233 I HN 0.408 nan 8.210 nan 0.000 0.424 234 G N 0.029 108.751 108.800 -0.129 0.000 2.443 234 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 234 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 234 G C 1.539 176.391 174.900 -0.080 0.000 1.131 234 G CA 0.948 45.979 45.100 -0.115 0.000 0.775 234 G HN 0.518 nan 8.290 nan 0.000 0.547 235 S N 0.124 115.777 115.700 -0.080 0.000 2.572 235 S HA 0.313 4.783 4.470 -0.000 0.000 0.228 235 S C 0.963 175.533 174.600 -0.050 0.000 0.963 235 S CA -0.701 57.465 58.200 -0.058 0.000 0.939 235 S CB -0.582 62.584 63.200 -0.056 0.000 0.804 235 S HN 0.507 nan 8.310 nan 0.000 0.480 236 I N 1.042 121.575 120.570 -0.062 0.000 2.754 236 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 236 I C 0.323 176.415 176.117 -0.042 0.000 1.166 236 I CA -0.777 60.482 61.300 -0.068 0.000 1.417 236 I CB 0.343 38.289 38.000 -0.089 0.000 1.382 236 I HN 0.099 nan 8.210 nan 0.000 0.588 237 D N 4.528 124.907 120.400 -0.036 0.000 2.469 237 D HA 0.342 4.981 4.640 -0.000 0.000 0.278 237 D C 1.084 177.375 176.300 -0.014 0.000 1.231 237 D CA -0.123 53.866 54.000 -0.018 0.000 1.075 237 D CB 0.457 41.252 40.800 -0.009 0.000 1.121 237 D HN 0.640 nan 8.370 nan 0.000 0.571 238 A N -1.086 121.731 122.820 -0.005 0.000 2.067 238 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 238 A C 1.876 179.467 177.584 0.011 0.000 1.158 238 A CA 2.037 54.075 52.037 0.002 0.000 0.661 238 A CB -1.243 17.759 19.000 0.003 0.000 0.801 238 A HN 0.703 nan 8.150 nan 0.000 0.452 239 T N -4.997 109.565 114.554 0.014 0.000 3.107 239 T HA 0.419 4.769 4.350 -0.000 0.000 0.249 239 T C 1.290 176.029 174.700 0.066 0.000 1.096 239 T CA 1.022 63.147 62.100 0.042 0.000 1.012 239 T CB 0.182 69.076 68.868 0.043 0.000 0.977 239 T HN 1.610 nan 8.240 nan 0.000 0.527 240 G N 0.679 109.480 108.800 0.003 0.000 2.157 240 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.239 240 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.239 240 G C -0.027 174.737 174.900 -0.227 0.000 0.982 240 G CA -0.156 44.906 45.100 -0.062 0.000 0.650 240 G HN 0.685 nan 8.290 nan 0.000 0.527 241 V N 1.765 121.576 119.914 -0.171 0.000 2.432 241 V HA 0.570 4.690 4.120 -0.000 0.000 0.271 241 V C 1.248 177.249 176.094 -0.155 0.000 1.046 241 V CA 0.461 62.611 62.300 -0.250 0.000 0.945 241 V CB 1.205 32.933 31.823 -0.158 0.000 0.992 241 V HN 0.416 nan 8.190 nan 0.000 0.471 242 T N 3.802 118.245 114.554 -0.185 0.000 2.766 242 T HA 0.224 4.574 4.350 -0.000 0.000 0.295 242 T C 0.734 175.467 174.700 0.054 0.000 1.024 242 T CA 0.016 62.068 62.100 -0.080 0.000 1.018 242 T CB 0.692 69.495 68.868 -0.108 0.000 1.002 242 T HN 1.019 nan 8.240 nan 0.000 0.532 243 S N 1.532 117.245 115.700 0.022 0.000 2.593 243 S HA 0.432 4.902 4.470 -0.000 0.000 0.269 243 S C 1.661 176.205 174.600 -0.093 0.000 1.334 243 S CA -0.302 57.903 58.200 0.008 0.000 1.015 243 S CB 0.711 63.889 63.200 -0.037 0.000 0.912 243 S HN 0.902 nan 8.310 nan 0.000 0.541 244 A N 2.376 124.961 122.820 -0.391 0.000 1.940 244 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 244 A C 2.389 179.828 177.584 -0.241 0.000 1.176 244 A CA 1.863 53.494 52.037 -0.676 0.000 0.631 244 A CB -1.639 16.870 19.000 -0.818 0.000 0.814 244 A HN 1.364 nan 8.150 nan 0.000 0.446 245 A N -0.126 122.596 122.820 -0.164 0.000 1.898 245 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 245 A C 1.770 179.306 177.584 -0.081 0.000 1.181 245 A CA 1.786 53.758 52.037 -0.108 0.000 0.620 245 A CB -0.522 18.427 19.000 -0.086 0.000 0.819 245 A HN 0.436 nan 8.150 nan 0.000 0.442 246 D N -1.677 118.685 120.400 -0.062 0.000 2.178 246 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 246 D C 1.631 177.917 176.300 -0.023 0.000 0.974 246 D CA 1.282 55.249 54.000 -0.055 0.000 0.841 246 D CB -0.402 40.362 40.800 -0.059 0.000 0.953 246 D HN 0.558 nan 8.370 nan 0.000 0.478 247 Y N 1.779 121.999 120.300 -0.133 0.000 2.181 247 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 247 Y C 2.194 178.025 175.900 -0.115 0.000 1.146 247 Y CA 1.367 59.403 58.100 -0.106 0.000 1.164 247 Y CB -0.631 37.811 38.460 -0.031 0.000 0.982 247 Y HN -0.057 nan 8.280 nan 0.000 0.515 248 A N 0.523 123.207 122.820 -0.226 0.000 1.933 248 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 248 A C 2.473 179.925 177.584 -0.220 0.000 1.175 248 A CA 1.968 53.823 52.037 -0.303 0.000 0.628 248 A CB -1.447 17.438 19.000 -0.192 0.000 0.814 248 A HN 0.593 nan 8.150 nan 0.000 0.444 249 A N -0.646 122.084 122.820 -0.150 0.000 1.898 249 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 249 A C 2.226 179.730 177.584 -0.134 0.000 1.181 249 A CA 1.682 53.650 52.037 -0.114 0.000 0.620 249 A CB -0.864 18.083 19.000 -0.089 0.000 0.819 249 A HN 0.357 nan 8.150 nan 0.000 0.442 250 V N 0.984 120.788 119.914 -0.184 0.000 2.295 250 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 250 V C 2.339 178.335 176.094 -0.163 0.000 1.049 250 V CA 2.184 64.339 62.300 -0.241 0.000 1.024 250 V CB -0.923 30.702 31.823 -0.331 0.000 0.648 250 V HN 0.552 nan 8.190 nan 0.000 0.447 251 N N 0.455 119.010 118.700 -0.241 0.000 2.120 251 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 251 N C 1.871 177.328 175.510 -0.088 0.000 1.024 251 N CA 1.701 54.602 53.050 -0.248 0.000 0.852 251 N CB -0.518 37.652 38.487 -0.529 0.000 1.003 251 N HN 0.494 nan 8.380 nan 0.000 0.424 252 A N 0.894 123.670 122.820 -0.073 0.000 1.902 252 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 252 A C 2.362 179.983 177.584 0.062 0.000 1.181 252 A CA 1.927 53.988 52.037 0.040 0.000 0.623 252 A CB -0.835 18.167 19.000 0.002 0.000 0.818 252 A HN 0.316 nan 8.150 nan 0.000 0.443 253 A N -0.305 122.528 122.820 0.022 0.000 1.902 253 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 253 A C 2.162 179.795 177.584 0.083 0.000 1.181 253 A CA 1.483 53.545 52.037 0.043 0.000 0.623 253 A CB -0.572 18.443 19.000 0.025 0.000 0.818 253 A HN 0.470 nan 8.150 nan 0.000 0.443 254 L N -0.838 120.445 121.223 0.101 0.000 2.093 254 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 254 L C 2.812 179.782 176.870 0.168 0.000 1.085 254 L CA 0.911 55.838 54.840 0.144 0.000 0.755 254 L CB -0.782 41.376 42.059 0.166 0.000 0.904 254 L HN 0.500 nan 8.230 nan 0.000 0.435 255 G N -0.000 108.934 108.800 0.224 0.000 2.418 255 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 255 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 255 G C 1.746 176.701 174.900 0.091 0.000 1.158 255 G CA 0.431 45.672 45.100 0.235 0.000 0.771 255 G HN 0.290 nan 8.290 nan 0.000 0.545 256 R N -0.301 120.247 120.500 0.080 0.000 2.092 256 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 256 R C 2.651 178.977 176.300 0.042 0.000 1.119 256 R CA 0.953 57.078 56.100 0.042 0.000 0.970 256 R CB -0.538 29.784 30.300 0.038 0.000 0.864 256 R HN 0.283 nan 8.270 nan 0.000 0.440 257 V N 1.573 121.524 119.914 0.061 0.000 2.287 257 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 257 V C 2.289 178.414 176.094 0.051 0.000 1.053 257 V CA 1.555 63.889 62.300 0.057 0.000 1.027 257 V CB -0.381 31.487 31.823 0.074 0.000 0.646 257 V HN 0.241 nan 8.190 nan 0.000 0.447 258 I N 0.735 121.343 120.570 0.064 0.000 2.226 258 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 258 I C 2.553 178.682 176.117 0.021 0.000 1.100 258 I CA 2.006 63.339 61.300 0.055 0.000 1.374 258 I CB -1.696 36.348 38.000 0.073 0.000 1.057 258 I HN 0.330 nan 8.210 nan 0.000 0.413 259 A N 0.473 123.295 122.820 0.004 0.000 2.239 259 A HA -0.077 4.243 4.320 -0.000 0.000 0.209 259 A C 2.203 179.784 177.584 -0.006 0.000 1.171 259 A CA 1.287 53.314 52.037 -0.017 0.000 0.768 259 A CB -0.623 18.355 19.000 -0.038 0.000 0.790 259 A HN 0.546 nan 8.150 nan 0.000 0.478 260 S N -0.796 114.908 115.700 0.007 0.000 2.575 260 S HA 0.324 4.794 4.470 -0.000 0.000 0.215 260 S C 0.372 174.977 174.600 0.008 0.000 0.966 260 S CA 0.291 58.496 58.200 0.008 0.000 0.911 260 S CB -0.873 62.335 63.200 0.014 0.000 0.780 260 S HN 0.936 nan 8.310 nan 0.000 0.514 261 V N -2.240 117.679 119.914 0.009 0.000 2.962 261 V HA 0.761 4.881 4.120 -0.000 0.000 0.313 261 V C -3.041 173.057 176.094 0.006 0.000 1.099 261 V CA -2.883 59.422 62.300 0.009 0.000 0.971 261 V CB 1.645 33.477 31.823 0.014 0.000 1.028 261 V HN -0.011 nan 8.190 nan 0.000 0.430 262 P HA 0.164 nan 4.420 nan 0.000 0.272 262 P C 0.446 177.750 177.300 0.008 0.000 1.230 262 P CA -0.256 62.846 63.100 0.003 0.000 0.788 262 P CB 1.084 32.786 31.700 0.003 0.000 0.949 263 K N 1.410 121.812 120.400 0.003 0.000 2.074 263 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 263 K C 1.963 178.575 176.600 0.020 0.000 1.048 263 K CA 2.451 58.742 56.287 0.007 0.000 0.926 263 K CB -0.482 32.017 32.500 -0.002 0.000 0.713 263 K HN 0.569 nan 8.250 nan 0.000 0.444 264 S N -0.322 115.389 115.700 0.019 0.000 2.383 264 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 264 S C 1.951 176.571 174.600 0.034 0.000 1.030 264 S CA 1.864 60.081 58.200 0.027 0.000 1.002 264 S CB -0.744 62.468 63.200 0.021 0.000 0.829 264 S HN 0.303 nan 8.310 nan 0.000 0.467 265 T N 2.167 116.737 114.554 0.027 0.000 2.746 265 T HA 0.001 4.351 4.350 -0.000 0.000 0.267 265 T C 1.891 176.619 174.700 0.046 0.000 1.039 265 T CA 1.433 63.549 62.100 0.026 0.000 1.142 265 T CB -0.501 68.376 68.868 0.014 0.000 0.866 265 T HN 0.338 nan 8.240 nan 0.000 0.444 266 V N 1.452 121.398 119.914 0.054 0.000 2.379 266 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 266 V C 2.543 178.706 176.094 0.115 0.000 1.044 266 V CA 1.115 63.463 62.300 0.080 0.000 1.036 266 V CB -0.537 31.328 31.823 0.070 0.000 0.664 266 V HN 0.408 nan 8.190 nan 0.000 0.453 267 M N -0.176 119.484 119.600 0.100 0.000 2.229 267 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 267 M C 1.907 178.300 176.300 0.155 0.000 1.063 267 M CA 1.424 56.807 55.300 0.139 0.000 1.114 267 M CB -1.271 31.384 32.600 0.092 0.000 1.387 267 M HN 0.336 nan 8.290 nan 0.000 0.420 268 D N 0.192 120.653 120.400 0.101 0.000 2.144 268 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 268 D C 2.256 178.607 176.300 0.085 0.000 0.984 268 D CA 0.980 55.029 54.000 0.081 0.000 0.834 268 D CB -0.156 40.675 40.800 0.052 0.000 0.955 268 D HN 0.131 nan 8.370 nan 0.000 0.465 269 V N 0.408 120.381 119.914 0.098 0.000 2.261 269 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 269 V C 2.187 178.349 176.094 0.113 0.000 1.047 269 V CA 1.504 63.860 62.300 0.094 0.000 1.015 269 V CB -0.677 31.208 31.823 0.103 0.000 0.642 269 V HN 0.192 nan 8.190 nan 0.000 0.446 270 Y N 1.851 122.185 120.300 0.057 0.000 2.128 270 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 270 Y C 2.545 178.478 175.900 0.054 0.000 1.154 270 Y CA 2.143 60.281 58.100 0.064 0.000 1.149 270 Y CB -0.362 38.146 38.460 0.080 0.000 0.976 270 Y HN 0.300 nan 8.280 nan 0.000 0.505 271 N N 0.391 119.131 118.700 0.066 0.000 2.166 271 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 271 N C 1.966 177.437 175.510 -0.066 0.000 1.019 271 N CA 1.410 54.452 53.050 -0.014 0.000 0.856 271 N CB -0.741 37.796 38.487 0.082 0.000 0.993 271 N HN 0.533 nan 8.380 nan 0.000 0.426 272 A N 1.214 124.019 122.820 -0.026 0.000 1.898 272 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 272 A C 2.212 179.763 177.584 -0.055 0.000 1.181 272 A CA 1.176 53.200 52.037 -0.020 0.000 0.620 272 A CB -0.284 18.723 19.000 0.012 0.000 0.819 272 A HN 0.078 nan 8.150 nan 0.000 0.442 273 M N -0.339 119.208 119.600 -0.087 0.000 2.175 273 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 273 M C 2.486 178.688 176.300 -0.162 0.000 1.063 273 M CA 1.438 56.677 55.300 -0.102 0.000 1.119 273 M CB -1.544 31.002 32.600 -0.091 0.000 1.377 273 M HN 0.483 nan 8.290 nan 0.000 0.415 274 A N 0.167 122.809 122.820 -0.296 0.000 1.978 274 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 274 A C 2.381 179.887 177.584 -0.129 0.000 1.170 274 A CA 1.900 53.769 52.037 -0.279 0.000 0.636 274 A CB -1.367 17.398 19.000 -0.391 0.000 0.810 274 A HN 0.532 nan 8.150 nan 0.000 0.448 275 G N -0.698 108.046 108.800 -0.094 0.000 2.484 275 G HA2 0.035 3.995 3.960 -0.000 0.000 0.218 275 G HA3 0.035 3.995 3.960 -0.000 0.000 0.218 275 G C 1.229 176.111 174.900 -0.031 0.000 1.130 275 G CA 1.464 46.536 45.100 -0.046 0.000 0.784 275 G HN 1.092 nan 8.290 nan 0.000 0.543 276 V N -2.838 117.056 119.914 -0.033 0.000 3.528 276 V HA 0.342 4.461 4.120 -0.000 0.000 0.294 276 V C 0.418 176.504 176.094 -0.014 0.000 1.404 276 V CA 0.062 62.354 62.300 -0.014 0.000 1.065 276 V CB 0.107 31.929 31.823 -0.002 0.000 0.904 276 V HN -0.020 nan 8.190 nan 0.000 0.435 277 T N 2.635 117.172 114.554 -0.028 0.000 2.781 277 T HA 0.257 4.607 4.350 -0.000 0.000 0.305 277 T C -0.273 174.420 174.700 -0.012 0.000 1.001 277 T CA -0.022 62.068 62.100 -0.017 0.000 0.950 277 T CB 0.767 69.619 68.868 -0.025 0.000 0.955 277 T HN 0.493 nan 8.240 nan 0.000 0.471 278 D N 2.663 123.062 120.400 -0.003 0.000 2.488 278 D HA -0.064 4.576 4.640 -0.000 0.000 0.238 278 D C 1.519 177.820 176.300 0.001 0.000 1.138 278 D CA 0.347 54.346 54.000 -0.001 0.000 0.873 278 D CB 1.180 41.981 40.800 0.002 0.000 1.183 278 D HN 0.608 nan 8.370 nan 0.000 0.458 279 T N 0.288 114.841 114.554 -0.001 0.000 2.977 279 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 279 T C 1.749 176.451 174.700 0.003 0.000 1.105 279 T CA 0.815 62.915 62.100 0.000 0.000 1.116 279 T CB 0.029 68.895 68.868 -0.004 0.000 0.878 279 T HN 0.200 nan 8.240 nan 0.000 0.509 280 S N 0.709 116.412 115.700 0.005 0.000 2.489 280 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 280 S C 1.767 176.378 174.600 0.019 0.000 0.995 280 S CA 0.204 58.410 58.200 0.010 0.000 0.934 280 S CB -0.401 62.803 63.200 0.006 0.000 0.771 280 S HN 0.519 nan 8.310 nan 0.000 0.522 281 I N 1.863 122.445 120.570 0.020 0.000 2.163 281 I HA -0.109 4.061 4.170 -0.000 0.000 0.240 281 I C -0.932 175.216 176.117 0.051 0.000 1.081 281 I CA 1.131 62.449 61.300 0.030 0.000 1.353 281 I CB -1.251 36.766 38.000 0.029 0.000 1.054 281 I HN 0.167 nan 8.210 nan 0.000 0.407 282 P HA -0.157 nan 4.420 nan 0.000 0.217 282 P C 1.894 179.253 177.300 0.098 0.000 1.150 282 P CA 1.079 64.224 63.100 0.075 0.000 0.832 282 P CB 0.098 31.826 31.700 0.046 0.000 0.787 283 L N -0.279 120.980 121.223 0.060 0.000 2.017 283 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 283 L C 2.074 179.029 176.870 0.142 0.000 1.073 283 L CA 1.992 56.882 54.840 0.082 0.000 0.745 283 L CB -1.861 40.218 42.059 0.033 0.000 0.894 283 L HN 0.034 nan 8.230 nan 0.000 0.432 284 N N -0.617 118.134 118.700 0.085 0.000 2.104 284 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 284 N C 1.770 177.323 175.510 0.072 0.000 1.024 284 N CA 1.384 54.470 53.050 0.060 0.000 0.853 284 N CB 0.018 38.516 38.487 0.018 0.000 1.008 284 N HN 0.088 nan 8.380 nan 0.000 0.424 285 M N -0.653 119.006 119.600 0.098 0.000 2.132 285 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 285 M C 1.876 178.273 176.300 0.163 0.000 1.065 285 M CA 0.960 56.322 55.300 0.104 0.000 1.122 285 M CB -1.317 31.363 32.600 0.132 0.000 1.365 285 M HN 0.208 nan 8.290 nan 0.000 0.411 286 F N 1.639 121.626 119.950 0.063 0.000 2.171 286 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 286 F C 2.596 178.425 175.800 0.049 0.000 1.090 286 F CA 1.874 59.919 58.000 0.075 0.000 1.293 286 F CB -0.280 38.750 39.000 0.049 0.000 1.013 286 F HN 0.281 nan 8.300 nan 0.000 0.486 287 S N -0.541 115.253 115.700 0.157 0.000 2.507 287 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 287 S C 1.621 176.185 174.600 -0.061 0.000 0.988 287 S CA 0.811 59.031 58.200 0.034 0.000 0.944 287 S CB -0.616 62.639 63.200 0.092 0.000 0.762 287 S HN 0.539 nan 8.310 nan 0.000 0.526 288 K N 0.996 121.359 120.400 -0.061 0.000 2.393 288 K HA 0.234 4.554 4.320 -0.000 0.000 0.193 288 K C 0.653 177.185 176.600 -0.114 0.000 1.026 288 K CA 0.344 56.580 56.287 -0.085 0.000 1.064 288 K CB 0.533 32.982 32.500 -0.086 0.000 0.833 288 K HN 0.527 nan 8.250 nan 0.000 0.521 289 V N -2.130 117.700 119.914 -0.141 0.000 3.182 289 V HA 0.366 4.486 4.120 -0.000 0.000 0.311 289 V C -0.423 175.565 176.094 -0.178 0.000 1.221 289 V CA -1.425 60.800 62.300 -0.124 0.000 1.060 289 V CB 1.443 33.255 31.823 -0.019 0.000 1.164 289 V HN -0.028 nan 8.190 nan 0.000 0.466 290 N N 2.370 121.004 118.700 -0.109 0.000 2.442 290 N HA 0.263 5.003 4.740 -0.000 0.000 0.265 290 N C -1.490 173.899 175.510 -0.202 0.000 1.138 290 N CA -1.437 51.541 53.050 -0.120 0.000 0.956 290 N CB 1.624 40.084 38.487 -0.045 0.000 1.067 290 N HN 0.606 nan 8.380 nan 0.000 0.474 291 P HA -0.111 nan 4.420 nan 0.000 0.220 291 P C 1.509 178.783 177.300 -0.044 0.000 1.148 291 P CA 0.980 63.860 63.100 -0.366 0.000 0.803 291 P CB 0.467 32.036 31.700 -0.219 0.000 0.782 292 L N -0.216 120.997 121.223 -0.015 0.000 2.072 292 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 292 L C 2.257 179.143 176.870 0.027 0.000 1.079 292 L CA 1.501 56.359 54.840 0.029 0.000 0.752 292 L CB -1.034 41.040 42.059 0.025 0.000 0.906 292 L HN -0.078 nan 8.230 nan 0.000 0.436 293 D N 0.408 120.819 120.400 0.018 0.000 2.144 293 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 293 D C 2.239 178.526 176.300 -0.022 0.000 0.978 293 D CA 1.369 55.397 54.000 0.047 0.000 0.833 293 D CB 0.040 40.899 40.800 0.099 0.000 0.961 293 D HN 0.276 nan 8.370 nan 0.000 0.470 294 A N 1.275 124.048 122.820 -0.079 0.000 1.877 294 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 294 A C 2.030 179.506 177.584 -0.179 0.000 1.186 294 A CA 1.205 53.042 52.037 -0.332 0.000 0.620 294 A CB -0.475 18.471 19.000 -0.090 0.000 0.822 294 A HN 0.130 nan 8.150 nan 0.000 0.443 295 N N 0.247 118.968 118.700 0.035 0.000 2.166 295 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 295 N C 1.931 177.462 175.510 0.036 0.000 1.019 295 N CA 1.344 54.437 53.050 0.071 0.000 0.856 295 N CB -0.344 38.214 38.487 0.119 0.000 0.993 295 N HN 0.482 nan 8.380 nan 0.000 0.426 296 A N 1.181 124.012 122.820 0.019 0.000 1.898 296 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 296 A C 2.403 180.002 177.584 0.025 0.000 1.181 296 A CA 1.748 53.808 52.037 0.037 0.000 0.620 296 A CB -0.681 18.348 19.000 0.049 0.000 0.819 296 A HN 0.311 nan 8.150 nan 0.000 0.442 297 A N -0.090 122.699 122.820 -0.052 0.000 1.902 297 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 297 A C 2.515 180.072 177.584 -0.045 0.000 1.181 297 A CA 2.142 54.140 52.037 -0.064 0.000 0.623 297 A CB -1.039 17.781 19.000 -0.299 0.000 0.818 297 A HN 1.033 nan 8.150 nan 0.000 0.443 298 A N -0.094 122.672 122.820 -0.090 0.000 1.877 298 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 298 A C 2.082 179.751 177.584 0.142 0.000 1.186 298 A CA 2.414 54.444 52.037 -0.012 0.000 0.620 298 A CB -0.452 18.587 19.000 0.065 0.000 0.822 298 A HN 0.446 nan 8.150 nan 0.000 0.443 299 K N 0.364 120.871 120.400 0.177 0.000 2.063 299 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 299 K C 1.961 178.665 176.600 0.173 0.000 1.048 299 K CA 1.837 58.254 56.287 0.217 0.000 0.928 299 K CB -0.683 31.901 32.500 0.139 0.000 0.713 299 K HN 0.331 nan 8.250 nan 0.000 0.442 300 A N -0.129 122.765 122.820 0.124 0.000 1.902 300 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 300 A C 2.209 179.866 177.584 0.121 0.000 1.181 300 A CA 1.558 53.661 52.037 0.110 0.000 0.623 300 A CB -0.913 18.143 19.000 0.093 0.000 0.818 300 A HN 0.484 nan 8.150 nan 0.000 0.443 301 F N -0.519 119.403 119.950 -0.047 0.000 2.102 301 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 301 F C 2.012 177.776 175.800 -0.061 0.000 1.105 301 F CA 1.687 59.632 58.000 -0.092 0.000 1.239 301 F CB -0.424 38.409 39.000 -0.279 0.000 0.991 301 F HN 0.293 nan 8.300 nan 0.000 0.474 302 Y N 0.306 120.649 120.300 0.071 0.000 2.403 302 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 302 Y C 2.615 178.456 175.900 -0.098 0.000 1.143 302 Y CA 1.565 59.632 58.100 -0.055 0.000 1.257 302 Y CB -1.386 37.112 38.460 0.062 0.000 0.984 302 Y HN 0.055 nan 8.280 nan 0.000 0.550 303 T N -0.342 114.258 114.554 0.078 0.000 2.894 303 T HA -0.135 4.215 4.350 -0.000 0.000 0.258 303 T C 1.658 176.358 174.700 0.001 0.000 1.043 303 T CA 0.990 63.118 62.100 0.046 0.000 1.141 303 T CB -0.579 68.332 68.868 0.073 0.000 0.873 303 T HN 0.337 nan 8.240 nan 0.000 0.449 304 F N 3.574 123.423 119.950 -0.169 0.000 2.134 304 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 304 F C 2.091 177.738 175.800 -0.256 0.000 1.097 304 F CA 1.527 59.411 58.000 -0.193 0.000 1.264 304 F CB -0.242 38.644 39.000 -0.190 0.000 1.001 304 F HN 0.076 nan 8.300 nan 0.000 0.479 305 K N -0.056 120.079 120.400 -0.443 0.000 2.280 305 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 305 K C 1.418 177.808 176.600 -0.350 0.000 1.047 305 K CA 1.965 57.945 56.287 -0.512 0.000 0.942 305 K CB -0.904 31.278 32.500 -0.531 0.000 0.739 305 K HN 0.213 nan 8.250 nan 0.000 0.457 306 D N 0.536 120.787 120.400 -0.249 0.000 2.178 306 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 306 D C 1.855 178.035 176.300 -0.201 0.000 0.974 306 D CA 1.071 54.968 54.000 -0.171 0.000 0.841 306 D CB -0.026 40.712 40.800 -0.103 0.000 0.953 306 D HN 0.120 nan 8.370 nan 0.000 0.478 307 V N 0.513 120.261 119.914 -0.276 0.000 2.379 307 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 307 V C 2.640 178.548 176.094 -0.310 0.000 1.044 307 V CA 0.868 63.007 62.300 -0.267 0.000 1.036 307 V CB -0.359 31.294 31.823 -0.283 0.000 0.664 307 V HN 0.044 nan 8.190 nan 0.000 0.453 308 V N -0.126 119.504 119.914 -0.475 0.000 2.343 308 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 308 V C 2.437 178.403 176.094 -0.213 0.000 1.051 308 V CA 2.434 64.511 62.300 -0.371 0.000 1.036 308 V CB -0.712 30.841 31.823 -0.450 0.000 0.654 308 V HN 0.617 nan 8.190 nan 0.000 0.451 309 Q N -0.073 119.608 119.800 -0.198 0.000 2.096 309 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 309 Q C 2.233 178.174 176.000 -0.099 0.000 0.982 309 Q CA 2.139 57.867 55.803 -0.125 0.000 0.850 309 Q CB -0.297 28.373 28.738 -0.113 0.000 0.901 309 Q HN 0.644 nan 8.270 nan 0.000 0.422 310 A N 0.525 123.280 122.820 -0.108 0.000 1.898 310 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 310 A C 2.259 179.800 177.584 -0.073 0.000 1.181 310 A CA 1.588 53.576 52.037 -0.081 0.000 0.620 310 A CB -0.942 18.010 19.000 -0.081 0.000 0.819 310 A HN 0.555 nan 8.150 nan 0.000 0.442 311 A N -0.806 121.961 122.820 -0.088 0.000 1.969 311 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 311 A C 1.645 179.197 177.584 -0.054 0.000 1.169 311 A CA 1.302 53.297 52.037 -0.070 0.000 0.635 311 A CB -0.422 18.530 19.000 -0.081 0.000 0.810 311 A HN 0.708 nan 8.150 nan 0.000 0.445 312 Q N 0.000 119.764 119.800 -0.060 0.000 2.315 312 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 312 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 312 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 312 Q HN 0.000 nan 8.270 nan 0.000 0.481