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 1t06_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFKTVMQEL EALGKERTKK IYISNGAHEP VFGVATGAMK PIAKKIKLNQ DATA SEQUENCE ELAEELYATG NYDAMYFAGI IADPKAMSES DFDRWIDGAY FYMLSDYVVA DATA SEQUENCE VTLSESNIAQ DVADKWIASG DELKMSAGWS CYCWLLGNRK DNAFSESKIS DATA SEQUENCE DMLEMVKDTI HHSPERTKSA MNNFLNTVAI SYVPLHEKAV EIAKEVGIVE DATA SEQUENCE VKRDNKKSSL LNASESIQKE LDRGRLGFKR KYVRC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 D N 0.648 121.091 120.400 0.072 0.000 2.442 2 D HA 0.396 4.995 4.640 -0.068 0.000 0.254 2 D C 0.605 176.979 176.300 0.124 0.000 1.069 2 D CA -0.662 53.405 54.000 0.113 0.000 1.017 2 D CB 0.625 41.490 40.800 0.108 0.000 1.172 2 D HN 0.469 nan 8.370 nan 0.000 0.561 3 F N 0.742 120.725 119.950 0.055 0.000 2.065 3 F HA -0.210 4.290 4.527 -0.045 0.000 0.298 3 F C 1.892 177.717 175.800 0.041 0.000 1.112 3 F CA 1.769 59.803 58.000 0.058 0.000 1.212 3 F CB -0.127 38.907 39.000 0.057 0.000 0.975 3 F HN 0.091 nan 8.300 nan 0.000 0.476 4 K N 0.004 120.386 120.400 -0.029 0.000 2.032 4 K HA -0.136 4.143 4.320 -0.068 0.000 0.209 4 K C 2.081 178.582 176.600 -0.165 0.000 1.048 4 K CA 1.975 58.192 56.287 -0.117 0.000 0.927 4 K CB -1.331 31.192 32.500 0.039 0.000 0.712 4 K HN 0.333 nan 8.250 nan 0.000 0.441 5 T N 1.490 115.987 114.554 -0.097 0.000 2.746 5 T HA -0.085 4.224 4.350 -0.068 0.000 0.267 5 T C 2.122 176.730 174.700 -0.154 0.000 1.039 5 T CA 1.311 63.353 62.100 -0.096 0.000 1.142 5 T CB -0.246 68.595 68.868 -0.045 0.000 0.866 5 T HN -0.085 nan 8.240 nan 0.000 0.444 6 V N 1.681 121.486 119.914 -0.181 0.000 2.343 6 V HA -0.160 3.919 4.120 -0.068 0.000 0.247 6 V C 2.583 178.496 176.094 -0.303 0.000 1.051 6 V CA 1.343 63.495 62.300 -0.246 0.000 1.036 6 V CB -0.551 31.159 31.823 -0.187 0.000 0.654 6 V HN 0.432 nan 8.190 nan 0.000 0.451 7 M N -0.675 118.701 119.600 -0.373 0.000 2.229 7 M HA -0.151 4.288 4.480 -0.068 0.000 0.264 7 M C 2.208 178.374 176.300 -0.224 0.000 1.063 7 M CA 1.562 56.691 55.300 -0.284 0.000 1.114 7 M CB -1.097 31.248 32.600 -0.425 0.000 1.387 7 M HN 0.453 nan 8.290 nan 0.000 0.420 8 Q N 0.021 119.687 119.800 -0.225 0.000 2.016 8 Q HA -0.170 4.129 4.340 -0.068 0.000 0.200 8 Q C 1.973 177.831 176.000 -0.236 0.000 0.978 8 Q CA 1.430 57.109 55.803 -0.207 0.000 0.833 8 Q CB -0.189 28.461 28.738 -0.148 0.000 0.895 8 Q HN 0.566 nan 8.270 nan 0.000 0.427 9 E N 0.569 120.644 120.200 -0.208 0.000 2.118 9 E HA -0.185 4.124 4.350 -0.068 0.000 0.195 9 E C 2.072 178.536 176.600 -0.227 0.000 0.992 9 E CA 0.822 57.104 56.400 -0.196 0.000 0.804 9 E CB -0.082 29.513 29.700 -0.176 0.000 0.741 9 E HN 0.315 nan 8.360 nan 0.000 0.458 10 L N 0.661 121.733 121.223 -0.252 0.000 2.027 10 L HA -0.187 4.112 4.340 -0.068 0.000 0.206 10 L C 2.641 179.292 176.870 -0.364 0.000 1.074 10 L CA 1.199 55.926 54.840 -0.187 0.000 0.745 10 L CB -0.337 41.711 42.059 -0.018 0.000 0.898 10 L HN 0.169 nan 8.230 nan 0.000 0.433 11 E N 0.248 119.972 120.200 -0.793 0.000 2.110 11 E HA -0.238 4.071 4.350 -0.068 0.000 0.193 11 E C 2.165 178.427 176.600 -0.564 0.000 0.988 11 E CA 1.094 56.715 56.400 -1.298 0.000 0.804 11 E CB 0.034 28.986 29.700 -1.247 0.000 0.745 11 E HN 0.467 nan 8.360 nan 0.000 0.458 12 A N 0.561 123.165 122.820 -0.359 0.000 2.019 12 A HA -0.112 4.167 4.320 -0.068 0.000 0.219 12 A C 2.019 179.508 177.584 -0.159 0.000 1.164 12 A CA 0.855 52.763 52.037 -0.215 0.000 0.644 12 A CB -0.325 18.576 19.000 -0.165 0.000 0.805 12 A HN 0.281 nan 8.150 nan 0.000 0.449 13 L N -0.618 120.511 121.223 -0.156 0.000 2.509 13 L HA 0.118 4.417 4.340 -0.068 0.000 0.222 13 L C 1.621 178.461 176.870 -0.051 0.000 1.123 13 L CA -0.100 54.689 54.840 -0.085 0.000 0.856 13 L CB -0.399 41.624 42.059 -0.060 0.000 0.985 13 L HN 0.425 nan 8.230 nan 0.000 0.456 14 G N 1.243 110.005 108.800 -0.063 0.000 2.414 14 G HA2 0.183 4.102 3.960 -0.068 0.000 0.236 14 G HA3 0.183 4.102 3.960 -0.068 0.000 0.236 14 G C -0.391 174.506 174.900 -0.005 0.000 1.293 14 G CA -0.045 45.068 45.100 0.023 0.000 0.869 14 G HN 0.169 nan 8.290 nan 0.000 0.556 15 K N 1.288 121.687 120.400 -0.000 0.000 2.464 15 K HA 0.187 4.466 4.320 -0.068 0.000 0.253 15 K C 0.300 176.885 176.600 -0.025 0.000 0.933 15 K CA -0.841 55.433 56.287 -0.021 0.000 0.801 15 K CB 2.540 35.018 32.500 -0.036 0.000 1.271 15 K HN 0.410 nan 8.250 nan 0.000 0.430 16 E N 2.188 122.378 120.200 -0.017 0.000 2.085 16 E HA -0.190 4.119 4.350 -0.068 0.000 0.194 16 E C 1.780 178.357 176.600 -0.037 0.000 0.994 16 E CA 1.721 58.111 56.400 -0.015 0.000 0.801 16 E CB 0.125 29.821 29.700 -0.008 0.000 0.743 16 E HN 0.519 nan 8.360 nan 0.000 0.453 17 R N -0.641 119.831 120.500 -0.046 0.000 2.083 17 R HA -0.134 4.165 4.340 -0.068 0.000 0.237 17 R C 2.059 178.296 176.300 -0.104 0.000 1.137 17 R CA 2.027 58.093 56.100 -0.056 0.000 0.951 17 R CB -0.501 29.770 30.300 -0.047 0.000 0.851 17 R HN 0.219 nan 8.270 nan 0.000 0.434 18 T N 0.896 115.355 114.554 -0.158 0.000 2.737 18 T HA -0.140 4.169 4.350 -0.068 0.000 0.265 18 T C 1.689 176.118 174.700 -0.451 0.000 1.038 18 T CA 1.515 63.413 62.100 -0.337 0.000 1.144 18 T CB -0.150 68.511 68.868 -0.344 0.000 0.866 18 T HN 0.321 nan 8.240 nan 0.000 0.434 19 K N 1.269 121.534 120.400 -0.225 0.000 2.032 19 K HA -0.171 4.108 4.320 -0.068 0.000 0.209 19 K C 2.386 178.970 176.600 -0.027 0.000 1.048 19 K CA 1.542 57.782 56.287 -0.079 0.000 0.927 19 K CB -0.147 32.366 32.500 0.021 0.000 0.712 19 K HN 0.186 nan 8.250 nan 0.000 0.441 20 K N 0.700 121.080 120.400 -0.033 0.000 2.044 20 K HA -0.172 4.107 4.320 -0.068 0.000 0.210 20 K C 2.055 178.665 176.600 0.017 0.000 1.049 20 K CA 1.911 58.196 56.287 -0.003 0.000 0.927 20 K CB -0.151 32.344 32.500 -0.008 0.000 0.713 20 K HN 0.206 nan 8.250 nan 0.000 0.443 21 I N 0.134 120.700 120.570 -0.008 0.000 2.252 21 I HA -0.272 3.857 4.170 -0.068 0.000 0.245 21 I C 1.996 178.222 176.117 0.183 0.000 1.102 21 I CA 0.845 62.179 61.300 0.058 0.000 1.385 21 I CB -0.323 37.692 38.000 0.024 0.000 1.064 21 I HN 0.195 nan 8.210 nan 0.000 0.414 22 Y N 0.856 121.171 120.300 0.025 0.000 2.128 22 Y HA -0.200 4.291 4.550 -0.098 0.000 0.284 22 Y C 2.506 178.347 175.900 -0.097 0.000 1.154 22 Y CA 0.993 59.078 58.100 -0.024 0.000 1.149 22 Y CB -0.874 37.577 38.460 -0.015 0.000 0.976 22 Y HN 0.131 nan 8.280 nan 0.000 0.505 23 I N -1.245 119.383 120.570 0.096 0.000 2.394 23 I HA -0.281 3.848 4.170 -0.068 0.000 0.251 23 I C 2.625 178.743 176.117 0.002 0.000 1.136 23 I CA 1.501 62.794 61.300 -0.011 0.000 1.425 23 I CB -0.434 37.573 38.000 0.012 0.000 1.079 23 I HN 0.098 nan 8.210 nan 0.000 0.425 24 S N 1.184 116.918 115.700 0.056 0.000 2.399 24 S HA -0.149 4.280 4.470 -0.068 0.000 0.231 24 S C 1.714 176.383 174.600 0.115 0.000 1.022 24 S CA 1.514 59.759 58.200 0.075 0.000 0.983 24 S CB -0.248 63.003 63.200 0.085 0.000 0.803 24 S HN 0.421 nan 8.310 nan 0.000 0.480 25 N N 0.578 119.371 118.700 0.155 0.000 2.494 25 N HA 0.142 4.841 4.740 -0.068 0.000 0.182 25 N C 1.274 176.927 175.510 0.239 0.000 1.076 25 N CA 1.004 54.218 53.050 0.273 0.000 0.908 25 N CB 0.190 38.862 38.487 0.308 0.000 0.967 25 N HN 0.603 nan 8.380 nan 0.000 0.449 26 G N -1.467 107.303 108.800 -0.050 0.000 2.425 26 G HA2 -0.072 3.847 3.960 -0.068 0.000 0.177 26 G HA3 -0.072 3.847 3.960 -0.068 0.000 0.177 26 G C 0.169 174.528 174.900 -0.902 0.000 0.999 26 G CA -0.039 44.907 45.100 -0.257 0.000 0.723 26 G HN 0.532 nan 8.290 nan 0.000 0.491 27 A N 0.598 122.702 122.820 -1.193 0.000 2.366 27 A HA 0.695 4.974 4.320 -0.068 0.000 0.249 27 A C 0.258 177.624 177.584 -0.363 0.000 1.084 27 A CA 0.887 52.291 52.037 -1.054 0.000 0.794 27 A CB 0.093 18.672 19.000 -0.701 0.000 1.034 27 A HN 1.806 nan 8.150 nan 0.000 0.491 28 H N -1.079 117.881 119.070 -0.183 0.000 2.946 28 H HA 0.639 5.155 4.556 -0.067 0.000 0.365 28 H C -0.751 174.499 175.328 -0.130 0.000 1.197 28 H CA -1.151 54.783 56.048 -0.190 0.000 1.131 28 H CB 0.398 29.983 29.762 -0.295 0.000 1.849 28 H HN 0.492 nan 8.280 nan 0.000 0.555 29 E N 2.004 122.292 120.200 0.146 0.000 2.437 29 E HA 0.092 4.401 4.350 -0.068 0.000 0.263 29 E C -2.048 174.633 176.600 0.134 0.000 1.030 29 E CA -1.253 55.197 56.400 0.083 0.000 0.934 29 E CB 0.334 30.051 29.700 0.029 0.000 0.943 29 E HN 0.566 nan 8.360 nan 0.000 0.444 30 P HA 0.200 nan 4.420 nan 0.000 0.285 30 P C -0.774 176.442 177.300 -0.140 0.000 1.259 30 P CA -0.280 62.785 63.100 -0.059 0.000 0.794 30 P CB 1.279 32.926 31.700 -0.088 0.000 0.940 31 V N 4.482 124.302 119.914 -0.156 0.000 2.924 31 V HA 0.262 4.341 4.120 -0.068 0.000 0.300 31 V C -0.251 175.818 176.094 -0.042 0.000 1.227 31 V CA -0.486 61.732 62.300 -0.137 0.000 0.954 31 V CB 1.625 33.495 31.823 0.079 0.000 1.055 31 V HN 0.281 nan 8.190 nan 0.000 0.429 32 F N 3.645 123.675 119.950 0.134 0.000 2.374 32 F HA 0.539 5.057 4.527 -0.015 0.000 0.291 32 F C 1.811 177.659 175.800 0.080 0.000 1.084 32 F CA 0.479 58.527 58.000 0.080 0.000 1.413 32 F CB -0.383 38.643 39.000 0.044 0.000 1.099 32 F HN 0.972 nan 8.300 nan 0.000 0.534 33 G N 1.447 110.447 108.800 0.334 0.000 2.520 33 G HA2 -0.109 3.810 3.960 -0.068 0.000 0.264 33 G HA3 -0.109 3.810 3.960 -0.068 0.000 0.264 33 G C -0.635 174.316 174.900 0.086 0.000 1.140 33 G CA -0.249 44.930 45.100 0.133 0.000 1.012 33 G HN 0.158 nan 8.290 nan 0.000 0.511 34 V N 0.732 120.788 119.914 0.238 0.000 2.465 34 V HA 0.731 4.810 4.120 -0.068 0.000 0.279 34 V C 1.083 177.249 176.094 0.121 0.000 1.045 34 V CA -0.117 62.273 62.300 0.150 0.000 0.938 34 V CB 1.601 33.524 31.823 0.166 0.000 0.986 34 V HN 1.430 nan 8.190 nan 0.000 0.467 35 A N 3.327 126.174 122.820 0.045 0.000 2.409 35 A HA 0.391 4.670 4.320 -0.068 0.000 0.267 35 A C 1.528 179.139 177.584 0.045 0.000 1.127 35 A CA 0.345 52.402 52.037 0.034 0.000 0.795 35 A CB 0.291 19.294 19.000 0.005 0.000 1.061 35 A HN 1.126 nan 8.150 nan 0.000 0.502 36 T N 1.016 115.582 114.554 0.021 0.000 2.803 36 T HA -0.133 4.176 4.350 -0.068 0.000 0.269 36 T C 1.819 176.572 174.700 0.088 0.000 1.052 36 T CA 1.799 63.914 62.100 0.026 0.000 1.136 36 T CB -0.638 68.203 68.868 -0.044 0.000 0.864 36 T HN 0.881 nan 8.240 nan 0.000 0.467 37 G N 1.353 110.185 108.800 0.055 0.000 2.442 37 G HA2 0.020 3.939 3.960 -0.068 0.000 0.219 37 G HA3 0.020 3.939 3.960 -0.068 0.000 0.219 37 G C 1.846 176.787 174.900 0.068 0.000 1.141 37 G CA 0.712 45.845 45.100 0.055 0.000 0.763 37 G HN 0.799 nan 8.290 nan 0.000 0.554 38 A N 0.157 123.013 122.820 0.061 0.000 2.168 38 A HA 0.238 4.517 4.320 -0.068 0.000 0.215 38 A C 2.301 179.939 177.584 0.089 0.000 1.152 38 A CA 1.154 53.224 52.037 0.055 0.000 0.716 38 A CB -0.276 18.740 19.000 0.028 0.000 0.794 38 A HN 0.424 nan 8.150 nan 0.000 0.465 39 M N -1.228 118.465 119.600 0.156 0.000 2.447 39 M HA 0.003 4.442 4.480 -0.068 0.000 0.264 39 M C 1.997 178.479 176.300 0.303 0.000 1.095 39 M CA 1.015 56.489 55.300 0.289 0.000 1.125 39 M CB -0.137 32.749 32.600 0.477 0.000 1.389 39 M HN 0.409 nan 8.290 nan 0.000 0.459 40 K N 1.505 122.017 120.400 0.187 0.000 2.001 40 K HA -0.161 4.118 4.320 -0.068 0.000 0.214 40 K C -0.805 175.871 176.600 0.126 0.000 1.050 40 K CA 1.752 58.121 56.287 0.137 0.000 0.934 40 K CB -0.884 31.670 32.500 0.091 0.000 0.718 40 K HN 0.156 nan 8.250 nan 0.000 0.443 41 P HA -0.143 nan 4.420 nan 0.000 0.220 41 P C 1.297 178.661 177.300 0.108 0.000 1.148 41 P CA 1.384 64.534 63.100 0.084 0.000 0.803 41 P CB -0.062 31.672 31.700 0.056 0.000 0.782 42 I N 0.062 120.725 120.570 0.156 0.000 2.333 42 I HA -0.122 4.007 4.170 -0.068 0.000 0.246 42 I C 2.621 178.930 176.117 0.319 0.000 1.106 42 I CA 1.236 62.651 61.300 0.192 0.000 1.411 42 I CB -0.938 37.135 38.000 0.121 0.000 1.082 42 I HN -0.117 nan 8.210 nan 0.000 0.420 43 A N 0.812 123.860 122.820 0.380 0.000 1.969 43 A HA -0.221 4.058 4.320 -0.068 0.000 0.218 43 A C 2.379 180.021 177.584 0.097 0.000 1.169 43 A CA 1.521 53.669 52.037 0.185 0.000 0.635 43 A CB -0.488 18.502 19.000 -0.016 0.000 0.810 43 A HN 0.329 nan 8.150 nan 0.000 0.445 44 K N 0.075 120.534 120.400 0.099 0.000 2.147 44 K HA -0.151 4.128 4.320 -0.068 0.000 0.205 44 K C 1.732 178.369 176.600 0.062 0.000 1.049 44 K CA 1.636 57.961 56.287 0.063 0.000 0.936 44 K CB -0.115 32.421 32.500 0.058 0.000 0.722 44 K HN 0.490 nan 8.250 nan 0.000 0.446 45 K N -0.110 120.339 120.400 0.082 0.000 2.228 45 K HA 0.008 4.287 4.320 -0.068 0.000 0.202 45 K C 1.886 178.531 176.600 0.075 0.000 1.051 45 K CA 0.845 57.175 56.287 0.071 0.000 0.960 45 K CB 0.175 32.719 32.500 0.073 0.000 0.743 45 K HN 0.171 nan 8.250 nan 0.000 0.458 46 I N 0.460 121.089 120.570 0.097 0.000 2.628 46 I HA -0.117 4.012 4.170 -0.068 0.000 0.255 46 I C 0.664 176.811 176.117 0.050 0.000 1.119 46 I CA 0.406 61.761 61.300 0.091 0.000 1.448 46 I CB 0.026 38.113 38.000 0.144 0.000 1.133 46 I HN 0.102 nan 8.210 nan 0.000 0.438 47 K N -0.064 120.354 120.400 0.029 0.000 2.679 47 K HA -0.217 4.062 4.320 -0.068 0.000 0.152 47 K C -0.074 176.519 176.600 -0.012 0.000 1.072 47 K CA 1.290 57.580 56.287 0.005 0.000 0.373 47 K CB -1.341 31.166 32.500 0.012 0.000 0.710 47 K HN 0.052 nan 8.250 nan 0.000 0.730 48 L N 1.634 122.854 121.223 -0.006 0.000 2.329 48 L HA 0.493 4.792 4.340 -0.068 0.000 0.279 48 L C -0.297 176.577 176.870 0.006 0.000 1.014 48 L CA -0.821 54.011 54.840 -0.013 0.000 0.814 48 L CB 1.541 43.586 42.059 -0.022 0.000 1.257 48 L HN 0.501 nan 8.230 nan 0.000 0.424 49 N N 1.847 120.556 118.700 0.014 0.000 2.932 49 N HA 0.042 4.741 4.740 -0.068 0.000 0.242 49 N C 0.019 175.557 175.510 0.048 0.000 1.351 49 N CA -0.250 52.823 53.050 0.037 0.000 0.785 49 N CB 1.444 39.972 38.487 0.067 0.000 1.501 49 N HN 0.564 nan 8.380 nan 0.000 0.584 50 Q N 1.489 121.303 119.800 0.022 0.000 2.124 50 Q HA -0.032 4.267 4.340 -0.068 0.000 0.202 50 Q C 0.679 176.721 176.000 0.070 0.000 0.977 50 Q CA 1.975 57.793 55.803 0.024 0.000 0.850 50 Q CB 0.362 29.081 28.738 -0.033 0.000 0.901 50 Q HN 0.564 nan 8.270 nan 0.000 0.429 51 E N -0.268 119.968 120.200 0.059 0.000 2.077 51 E HA -0.137 4.172 4.350 -0.068 0.000 0.193 51 E C 1.665 178.325 176.600 0.100 0.000 0.989 51 E CA 1.011 57.451 56.400 0.066 0.000 0.800 51 E CB -0.395 29.333 29.700 0.047 0.000 0.746 51 E HN 0.324 nan 8.360 nan 0.000 0.452 52 L N 0.270 121.569 121.223 0.127 0.000 2.109 52 L HA 0.060 4.359 4.340 -0.068 0.000 0.207 52 L C 2.008 179.016 176.870 0.230 0.000 1.086 52 L CA 1.767 56.721 54.840 0.190 0.000 0.760 52 L CB -0.784 41.395 42.059 0.201 0.000 0.910 52 L HN 0.099 nan 8.230 nan 0.000 0.437 53 A N -0.690 122.255 122.820 0.208 0.000 1.902 53 A HA -0.180 4.099 4.320 -0.068 0.000 0.217 53 A C 2.149 179.906 177.584 0.289 0.000 1.181 53 A CA 1.701 53.896 52.037 0.264 0.000 0.623 53 A CB -0.558 18.610 19.000 0.281 0.000 0.818 53 A HN 0.523 nan 8.150 nan 0.000 0.443 54 E N -0.424 119.935 120.200 0.265 0.000 2.077 54 E HA -0.221 4.088 4.350 -0.068 0.000 0.193 54 E C 1.964 178.643 176.600 0.133 0.000 0.989 54 E CA 1.451 57.991 56.400 0.234 0.000 0.800 54 E CB -0.375 29.435 29.700 0.183 0.000 0.746 54 E HN 0.857 nan 8.360 nan 0.000 0.452 55 E N 0.652 120.905 120.200 0.088 0.000 2.077 55 E HA -0.145 4.164 4.350 -0.068 0.000 0.193 55 E C 2.288 178.941 176.600 0.090 0.000 0.989 55 E CA 0.665 57.038 56.400 -0.045 0.000 0.800 55 E CB -0.016 29.578 29.700 -0.177 0.000 0.746 55 E HN 0.149 nan 8.360 nan 0.000 0.452 56 L N -0.323 121.073 121.223 0.289 0.000 2.056 56 L HA -0.158 4.141 4.340 -0.068 0.000 0.207 56 L C 2.398 179.355 176.870 0.146 0.000 1.078 56 L CA 1.050 56.105 54.840 0.358 0.000 0.749 56 L CB -0.460 41.809 42.059 0.350 0.000 0.901 56 L HN 0.258 nan 8.230 nan 0.000 0.433 57 Y N 0.693 120.940 120.300 -0.088 0.000 2.242 57 Y HA -0.191 4.321 4.550 -0.064 0.000 0.291 57 Y C 2.429 178.210 175.900 -0.198 0.000 1.137 57 Y CA 1.076 58.990 58.100 -0.311 0.000 1.181 57 Y CB -0.130 37.854 38.460 -0.794 0.000 0.989 57 Y HN 0.110 nan 8.280 nan 0.000 0.527 58 A N -0.998 121.795 122.820 -0.045 0.000 2.209 58 A HA -0.083 4.196 4.320 -0.068 0.000 0.212 58 A C 2.122 179.675 177.584 -0.052 0.000 1.158 58 A CA 1.466 53.472 52.037 -0.052 0.000 0.742 58 A CB -1.244 17.747 19.000 -0.015 0.000 0.790 58 A HN 0.559 nan 8.150 nan 0.000 0.472 59 T N -4.044 110.496 114.554 -0.024 0.000 2.995 59 T HA 0.260 4.569 4.350 -0.068 0.000 0.269 59 T C 1.652 176.333 174.700 -0.032 0.000 1.091 59 T CA 1.281 63.397 62.100 0.026 0.000 1.128 59 T CB -0.428 68.508 68.868 0.113 0.000 0.891 59 T HN 1.599 nan 8.240 nan 0.000 0.492 60 G N 1.548 110.286 108.800 -0.103 0.000 2.184 60 G HA2 -0.275 3.644 3.960 -0.068 0.000 0.264 60 G HA3 -0.275 3.644 3.960 -0.068 0.000 0.264 60 G C -0.006 174.873 174.900 -0.035 0.000 0.975 60 G CA 0.123 45.184 45.100 -0.065 0.000 0.642 60 G HN 0.813 nan 8.290 nan 0.000 0.536 61 N N 0.001 118.648 118.700 -0.089 0.000 2.419 61 N HA 0.302 5.001 4.740 -0.068 0.000 0.264 61 N C 1.193 176.653 175.510 -0.084 0.000 1.031 61 N CA -0.346 52.624 53.050 -0.134 0.000 0.951 61 N CB 0.655 38.971 38.487 -0.284 0.000 1.101 61 N HN 0.162 nan 8.380 nan 0.000 0.488 62 Y N 4.893 125.134 120.300 -0.099 0.000 2.069 62 Y HA -0.293 4.212 4.550 -0.075 0.000 0.278 62 Y C 1.394 177.303 175.900 0.014 0.000 1.175 62 Y CA 2.096 60.169 58.100 -0.045 0.000 1.134 62 Y CB -0.095 38.361 38.460 -0.007 0.000 0.965 62 Y HN 0.596 nan 8.280 nan 0.000 0.498 63 D N -0.001 120.270 120.400 -0.215 0.000 2.123 63 D HA -0.206 4.393 4.640 -0.068 0.000 0.196 63 D C 2.269 178.562 176.300 -0.011 0.000 0.992 63 D CA 1.597 55.513 54.000 -0.140 0.000 0.833 63 D CB -0.528 40.336 40.800 0.107 0.000 0.954 63 D HN 0.511 nan 8.370 nan 0.000 0.455 64 A N 0.877 123.683 122.820 -0.023 0.000 1.930 64 A HA -0.137 4.142 4.320 -0.068 0.000 0.217 64 A C 2.291 179.920 177.584 0.076 0.000 1.175 64 A CA 1.162 53.240 52.037 0.069 0.000 0.627 64 A CB -0.482 18.541 19.000 0.039 0.000 0.815 64 A HN 0.123 nan 8.150 nan 0.000 0.443 65 M N -2.476 117.077 119.600 -0.079 0.000 2.132 65 M HA -0.092 4.347 4.480 -0.068 0.000 0.263 65 M C 2.241 178.541 176.300 -0.001 0.000 1.065 65 M CA 1.800 57.014 55.300 -0.143 0.000 1.122 65 M CB -0.488 31.867 32.600 -0.409 0.000 1.365 65 M HN 0.582 nan 8.290 nan 0.000 0.411 66 Y N 0.194 120.363 120.300 -0.220 0.000 2.145 66 Y HA -0.295 4.214 4.550 -0.067 0.000 0.286 66 Y C 2.193 178.114 175.900 0.034 0.000 1.145 66 Y CA 1.817 59.818 58.100 -0.165 0.000 1.148 66 Y CB -0.311 37.894 38.460 -0.425 0.000 0.981 66 Y HN 0.111 nan 8.280 nan 0.000 0.507 67 F N 0.381 120.403 119.950 0.121 0.000 2.171 67 F HA -0.148 4.359 4.527 -0.033 0.000 0.300 67 F C 2.337 178.182 175.800 0.075 0.000 1.090 67 F CA 1.300 59.371 58.000 0.119 0.000 1.293 67 F CB -0.791 38.282 39.000 0.122 0.000 1.013 67 F HN 0.100 nan 8.300 nan 0.000 0.486 68 A N 0.234 123.159 122.820 0.175 0.000 1.940 68 A HA -0.123 4.156 4.320 -0.068 0.000 0.219 68 A C 2.514 180.186 177.584 0.146 0.000 1.176 68 A CA 1.782 53.916 52.037 0.163 0.000 0.631 68 A CB -1.806 17.306 19.000 0.187 0.000 0.814 68 A HN 0.492 nan 8.150 nan 0.000 0.446 69 G N -0.077 108.780 108.800 0.096 0.000 2.418 69 G HA2 -0.188 3.731 3.960 -0.068 0.000 0.217 69 G HA3 -0.188 3.731 3.960 -0.068 0.000 0.217 69 G C 1.516 176.365 174.900 -0.084 0.000 1.158 69 G CA 1.082 46.245 45.100 0.105 0.000 0.771 69 G HN 0.496 nan 8.290 nan 0.000 0.545 70 I N 1.279 121.708 120.570 -0.236 0.000 2.226 70 I HA -0.127 4.002 4.170 -0.068 0.000 0.245 70 I C 2.428 178.395 176.117 -0.251 0.000 1.100 70 I CA 1.198 62.335 61.300 -0.271 0.000 1.374 70 I CB -0.139 37.636 38.000 -0.374 0.000 1.057 70 I HN 0.331 nan 8.210 nan 0.000 0.413 71 I N -1.567 118.823 120.570 -0.299 0.000 3.875 71 I HA 0.361 4.490 4.170 -0.068 0.000 0.329 71 I C 1.164 177.241 176.117 -0.066 0.000 1.295 71 I CA -0.439 60.750 61.300 -0.185 0.000 1.129 71 I CB -0.401 37.482 38.000 -0.195 0.000 1.008 71 I HN -0.059 nan 8.210 nan 0.000 0.413 72 A N 1.485 124.281 122.820 -0.041 0.000 2.346 72 A HA 0.171 4.450 4.320 -0.068 0.000 0.255 72 A C -0.174 177.357 177.584 -0.088 0.000 1.113 72 A CA 0.055 52.066 52.037 -0.043 0.000 0.798 72 A CB 0.174 19.119 19.000 -0.092 0.000 1.073 72 A HN 0.423 nan 8.150 nan 0.000 0.502 73 D N -0.321 120.003 120.400 -0.127 0.000 2.456 73 D HA 0.301 4.900 4.640 -0.068 0.000 0.287 73 D C -1.692 174.516 176.300 -0.154 0.000 1.186 73 D CA -1.743 52.191 54.000 -0.110 0.000 0.916 73 D CB 0.782 41.531 40.800 -0.085 0.000 1.029 73 D HN 0.160 nan 8.370 nan 0.000 0.498 74 P HA -0.167 nan 4.420 nan 0.000 0.221 74 P C 0.901 178.184 177.300 -0.027 0.000 1.145 74 P CA 0.799 63.856 63.100 -0.072 0.000 0.795 74 P CB 0.507 32.219 31.700 0.021 0.000 0.775 75 K N -0.442 119.928 120.400 -0.051 0.000 2.366 75 K HA 0.100 4.379 4.320 -0.068 0.000 0.198 75 K C 2.040 178.606 176.600 -0.057 0.000 1.044 75 K CA 0.972 57.232 56.287 -0.044 0.000 0.973 75 K CB -0.103 32.371 32.500 -0.044 0.000 0.767 75 K HN 0.078 nan 8.250 nan 0.000 0.475 76 A N 0.375 123.143 122.820 -0.087 0.000 2.252 76 A HA 0.199 4.478 4.320 -0.068 0.000 0.213 76 A C 0.721 178.220 177.584 -0.141 0.000 1.188 76 A CA -0.150 51.829 52.037 -0.096 0.000 0.863 76 A CB 0.042 18.986 19.000 -0.092 0.000 0.893 76 A HN 0.099 nan 8.150 nan 0.000 0.495 77 M N 1.850 121.325 119.600 -0.210 0.000 2.200 77 M HA 0.206 4.645 4.480 -0.068 0.000 0.355 77 M C 0.691 176.883 176.300 -0.180 0.000 1.283 77 M CA -0.221 54.860 55.300 -0.365 0.000 1.124 77 M CB 1.137 33.222 32.600 -0.859 0.000 1.625 77 M HN 0.435 nan 8.290 nan 0.000 0.463 78 S N 1.269 116.869 115.700 -0.166 0.000 2.713 78 S HA 0.220 4.649 4.470 -0.068 0.000 0.277 78 S C 0.838 175.473 174.600 0.058 0.000 1.168 78 S CA -0.748 57.429 58.200 -0.038 0.000 0.994 78 S CB 1.252 64.425 63.200 -0.045 0.000 1.054 78 S HN 0.827 nan 8.310 nan 0.000 0.555 79 E N 0.413 120.658 120.200 0.074 0.000 2.110 79 E HA -0.173 4.136 4.350 -0.068 0.000 0.193 79 E C 1.999 178.682 176.600 0.137 0.000 0.988 79 E CA 1.523 57.988 56.400 0.109 0.000 0.804 79 E CB -0.290 29.422 29.700 0.020 0.000 0.745 79 E HN 0.796 nan 8.360 nan 0.000 0.458 80 S N 0.362 116.105 115.700 0.071 0.000 2.387 80 S HA -0.146 4.283 4.470 -0.068 0.000 0.226 80 S C 1.545 176.178 174.600 0.056 0.000 1.026 80 S CA 1.150 59.395 58.200 0.075 0.000 0.972 80 S CB -0.146 63.079 63.200 0.041 0.000 0.814 80 S HN 0.219 nan 8.310 nan 0.000 0.477 81 D N 1.000 121.367 120.400 -0.055 0.000 2.117 81 D HA -0.010 4.589 4.640 -0.068 0.000 0.197 81 D C 1.490 177.637 176.300 -0.256 0.000 0.987 81 D CA 0.958 54.836 54.000 -0.203 0.000 0.829 81 D CB -0.444 40.089 40.800 -0.445 0.000 0.961 81 D HN 0.424 nan 8.370 nan 0.000 0.460 82 F N 1.510 121.407 119.950 -0.087 0.000 2.234 82 F HA -0.095 4.390 4.527 -0.069 0.000 0.299 82 F C 2.192 178.201 175.800 0.348 0.000 1.087 82 F CA 0.806 58.836 58.000 0.050 0.000 1.340 82 F CB -0.134 38.875 39.000 0.014 0.000 1.031 82 F HN -0.127 nan 8.300 nan 0.000 0.500 83 D N -0.456 120.223 120.400 0.464 0.000 2.183 83 D HA -0.080 4.519 4.640 -0.068 0.000 0.203 83 D C 2.363 178.814 176.300 0.252 0.000 0.969 83 D CA 0.734 54.963 54.000 0.382 0.000 0.842 83 D CB -0.134 40.843 40.800 0.295 0.000 0.957 83 D HN 0.272 nan 8.370 nan 0.000 0.484 84 R N -0.291 120.357 120.500 0.247 0.000 2.066 84 R HA -0.132 4.167 4.340 -0.068 0.000 0.232 84 R C 2.287 178.787 176.300 0.333 0.000 1.131 84 R CA 0.974 57.224 56.100 0.250 0.000 0.955 84 R CB -0.239 30.214 30.300 0.255 0.000 0.851 84 R HN 0.231 nan 8.270 nan 0.000 0.432 85 W N 0.757 122.061 121.300 0.007 0.000 2.355 85 W HA -0.124 4.500 4.660 -0.060 0.000 0.309 85 W C 2.020 178.594 176.519 0.091 0.000 1.206 85 W CA 0.347 57.645 57.345 -0.079 0.000 1.284 85 W CB -0.802 28.456 29.460 -0.337 0.000 1.145 85 W HN 0.033 nan 8.180 nan 0.000 0.502 86 I N 0.590 121.316 120.570 0.261 0.000 2.454 86 I HA -0.245 3.884 4.170 -0.068 0.000 0.254 86 I C 1.611 177.722 176.117 -0.010 0.000 1.156 86 I CA 1.718 63.000 61.300 -0.029 0.000 1.433 86 I CB -0.592 37.056 38.000 -0.586 0.000 1.082 86 I HN -0.126 nan 8.210 nan 0.000 0.432 87 D N -0.031 120.412 120.400 0.072 0.000 2.269 87 D HA -0.022 4.577 4.640 -0.068 0.000 0.208 87 D C 2.044 178.416 176.300 0.119 0.000 0.963 87 D CA 1.269 55.311 54.000 0.071 0.000 0.864 87 D CB -0.170 40.682 40.800 0.087 0.000 0.936 87 D HN 0.492 nan 8.370 nan 0.000 0.505 88 G N 0.079 108.992 108.800 0.188 0.000 2.939 88 G HA2 0.198 4.117 3.960 -0.068 0.000 0.210 88 G HA3 0.198 4.117 3.960 -0.068 0.000 0.210 88 G C 0.727 175.724 174.900 0.162 0.000 1.160 88 G CA 0.186 45.397 45.100 0.184 0.000 0.770 88 G HN 0.250 nan 8.290 nan 0.000 0.543 89 A N 1.216 124.124 122.820 0.147 0.000 2.915 89 A HA 0.434 4.713 4.320 -0.068 0.000 0.292 89 A C 1.007 178.610 177.584 0.032 0.000 1.632 89 A CA -0.581 51.479 52.037 0.037 0.000 1.337 89 A CB -0.719 18.296 19.000 0.025 0.000 1.111 89 A HN 0.604 nan 8.150 nan 0.000 0.569 90 Y N 0.716 121.086 120.300 0.116 0.000 2.574 90 Y HA 0.290 4.793 4.550 -0.077 0.000 0.294 90 Y C 0.101 176.148 175.900 0.245 0.000 1.142 90 Y CA -0.234 57.954 58.100 0.146 0.000 1.314 90 Y CB -0.936 37.599 38.460 0.126 0.000 0.991 90 Y HN 0.531 nan 8.280 nan 0.000 0.555 91 F N -3.117 116.655 119.950 -0.298 0.000 2.686 91 F HA 0.362 4.842 4.527 -0.078 0.000 0.311 91 F C 0.944 176.606 175.800 -0.230 0.000 1.128 91 F CA -2.011 55.882 58.000 -0.179 0.000 0.946 91 F CB 0.338 39.228 39.000 -0.184 0.000 1.336 91 F HN -0.120 nan 8.300 nan 0.000 0.457 92 Y N 0.880 120.999 120.300 -0.302 0.000 2.228 92 Y HA -0.215 4.299 4.550 -0.060 0.000 0.285 92 Y C 1.859 177.311 175.900 -0.747 0.000 1.178 92 Y CA 2.047 59.893 58.100 -0.424 0.000 1.202 92 Y CB -0.815 37.509 38.460 -0.226 0.000 0.974 92 Y HN 0.610 nan 8.280 nan 0.000 0.527 93 M N -0.047 118.418 119.600 -1.892 0.000 2.213 93 M HA -0.128 4.311 4.480 -0.068 0.000 0.263 93 M C 2.027 177.910 176.300 -0.696 0.000 1.062 93 M CA 1.608 56.121 55.300 -1.311 0.000 1.105 93 M CB -0.299 31.482 32.600 -1.364 0.000 1.385 93 M HN 0.408 nan 8.290 nan 0.000 0.417 94 L N -0.691 120.016 121.223 -0.861 0.000 2.095 94 L HA -0.119 4.180 4.340 -0.068 0.000 0.204 94 L C 2.806 179.596 176.870 -0.133 0.000 1.080 94 L CA 1.265 55.932 54.840 -0.288 0.000 0.759 94 L CB -0.505 41.379 42.059 -0.292 0.000 0.914 94 L HN 0.349 nan 8.230 nan 0.000 0.439 95 S N -0.911 114.668 115.700 -0.201 0.000 2.371 95 S HA -0.136 4.293 4.470 -0.068 0.000 0.224 95 S C 1.472 176.076 174.600 0.008 0.000 1.029 95 S CA 1.195 59.358 58.200 -0.062 0.000 0.978 95 S CB -0.331 62.820 63.200 -0.081 0.000 0.833 95 S HN 0.337 nan 8.310 nan 0.000 0.466 96 D N 0.495 120.829 120.400 -0.110 0.000 2.162 96 D HA 0.069 4.668 4.640 -0.068 0.000 0.205 96 D C 1.216 177.649 176.300 0.220 0.000 0.964 96 D CA 1.008 55.008 54.000 -0.000 0.000 0.847 96 D CB -0.345 40.312 40.800 -0.238 0.000 0.988 96 D HN 0.527 nan 8.370 nan 0.000 0.480 97 Y N -0.140 120.264 120.300 0.172 0.000 2.462 97 Y HA 0.237 4.743 4.550 -0.073 0.000 0.261 97 Y C 1.857 177.701 175.900 -0.095 0.000 1.146 97 Y CA -0.299 57.818 58.100 0.028 0.000 1.283 97 Y CB 0.042 38.653 38.460 0.252 0.000 1.090 97 Y HN -0.178 nan 8.280 nan 0.000 0.526 98 V N -2.244 117.725 119.914 0.092 0.000 3.097 98 V HA -0.022 4.057 4.120 -0.068 0.000 0.223 98 V C 1.919 178.097 176.094 0.141 0.000 1.199 98 V CA 0.676 62.982 62.300 0.011 0.000 1.260 98 V CB -0.538 31.325 31.823 0.066 0.000 1.155 98 V HN -0.036 nan 8.190 nan 0.000 0.509 99 V N 1.135 121.194 119.914 0.241 0.000 2.295 99 V HA -0.214 3.865 4.120 -0.068 0.000 0.246 99 V C 2.785 179.073 176.094 0.324 0.000 1.049 99 V CA 2.318 64.838 62.300 0.366 0.000 1.024 99 V CB -1.173 30.878 31.823 0.382 0.000 0.648 99 V HN 0.539 nan 8.190 nan 0.000 0.447 100 A N -0.144 122.853 122.820 0.295 0.000 1.933 100 A HA -0.143 4.136 4.320 -0.068 0.000 0.218 100 A C 2.362 180.138 177.584 0.320 0.000 1.175 100 A CA 2.077 54.303 52.037 0.315 0.000 0.628 100 A CB -0.620 18.605 19.000 0.376 0.000 0.814 100 A HN 0.364 nan 8.150 nan 0.000 0.444 101 V N -0.611 119.410 119.914 0.178 0.000 2.379 101 V HA -0.189 3.890 4.120 -0.068 0.000 0.245 101 V C 2.687 178.780 176.094 -0.001 0.000 1.044 101 V CA 2.362 64.624 62.300 -0.064 0.000 1.036 101 V CB -1.352 30.170 31.823 -0.501 0.000 0.664 101 V HN 0.566 nan 8.190 nan 0.000 0.453 102 T N 0.783 115.362 114.554 0.041 0.000 2.746 102 T HA -0.185 4.124 4.350 -0.068 0.000 0.267 102 T C 1.926 176.682 174.700 0.093 0.000 1.039 102 T CA 1.862 64.003 62.100 0.068 0.000 1.142 102 T CB -0.363 68.566 68.868 0.102 0.000 0.866 102 T HN 0.307 nan 8.240 nan 0.000 0.444 103 L N 2.140 123.379 121.223 0.026 0.000 2.042 103 L HA -0.090 4.209 4.340 -0.068 0.000 0.210 103 L C 2.502 179.203 176.870 -0.282 0.000 1.076 103 L CA 2.188 56.760 54.840 -0.446 0.000 0.749 103 L CB -0.967 40.692 42.059 -0.666 0.000 0.893 103 L HN 0.339 nan 8.230 nan 0.000 0.432 104 S N -1.611 114.031 115.700 -0.096 0.000 2.500 104 S HA -0.157 4.272 4.470 -0.068 0.000 0.239 104 S C 1.466 176.043 174.600 -0.038 0.000 0.989 104 S CA 1.279 59.455 58.200 -0.040 0.000 0.951 104 S CB -0.623 62.665 63.200 0.146 0.000 0.759 104 S HN 0.714 nan 8.310 nan 0.000 0.523 105 E N 1.297 121.473 120.200 -0.039 0.000 2.501 105 E HA 0.154 4.463 4.350 -0.068 0.000 0.201 105 E C 0.440 177.015 176.600 -0.042 0.000 1.016 105 E CA 0.017 56.400 56.400 -0.028 0.000 0.920 105 E CB 0.772 30.465 29.700 -0.013 0.000 1.023 105 E HN 0.729 nan 8.360 nan 0.000 0.474 106 S N -0.109 115.548 115.700 -0.071 0.000 2.719 106 S HA 0.265 4.694 4.470 -0.068 0.000 0.285 106 S C 0.809 175.346 174.600 -0.104 0.000 1.137 106 S CA -0.746 57.420 58.200 -0.056 0.000 1.012 106 S CB 0.918 64.104 63.200 -0.024 0.000 1.134 106 S HN -0.017 nan 8.310 nan 0.000 0.544 107 N N 0.292 118.937 118.700 -0.092 0.000 2.280 107 N HA 0.209 4.908 4.740 -0.068 0.000 0.192 107 N C 0.683 176.108 175.510 -0.142 0.000 1.109 107 N CA 0.414 53.400 53.050 -0.108 0.000 0.855 107 N CB -0.062 38.377 38.487 -0.080 0.000 0.974 107 N HN 0.755 nan 8.380 nan 0.000 0.482 108 I N -3.624 116.836 120.570 -0.183 0.000 3.817 108 I HA 0.452 4.581 4.170 -0.068 0.000 0.325 108 I C 1.411 177.315 176.117 -0.356 0.000 1.550 108 I CA -0.394 60.767 61.300 -0.230 0.000 1.100 108 I CB 0.308 38.192 38.000 -0.193 0.000 1.216 108 I HN -0.286 nan 8.210 nan 0.000 0.481 109 A N 1.783 124.382 122.820 -0.368 0.000 1.859 109 A HA -0.250 4.029 4.320 -0.068 0.000 0.217 109 A C 2.315 179.608 177.584 -0.484 0.000 1.198 109 A CA 2.239 54.002 52.037 -0.457 0.000 0.629 109 A CB -0.666 18.119 19.000 -0.357 0.000 0.830 109 A HN 0.651 nan 8.150 nan 0.000 0.446 110 Q N -0.807 118.749 119.800 -0.406 0.000 2.084 110 Q HA -0.180 4.119 4.340 -0.068 0.000 0.202 110 Q C 1.688 177.534 176.000 -0.256 0.000 0.978 110 Q CA 1.414 56.999 55.803 -0.363 0.000 0.844 110 Q CB -0.290 28.311 28.738 -0.230 0.000 0.898 110 Q HN 0.644 nan 8.270 nan 0.000 0.426 111 D N 0.092 120.341 120.400 -0.252 0.000 2.097 111 D HA -0.129 4.470 4.640 -0.068 0.000 0.195 111 D C 2.056 178.171 176.300 -0.308 0.000 0.989 111 D CA 1.065 54.933 54.000 -0.221 0.000 0.827 111 D CB -0.119 40.567 40.800 -0.190 0.000 0.966 111 D HN 0.058 nan 8.370 nan 0.000 0.456 112 V N 1.678 121.315 119.914 -0.461 0.000 2.307 112 V HA -0.213 3.866 4.120 -0.068 0.000 0.245 112 V C 2.607 178.182 176.094 -0.866 0.000 1.045 112 V CA 1.773 63.631 62.300 -0.737 0.000 1.024 112 V CB -0.843 30.385 31.823 -0.991 0.000 0.651 112 V HN 0.169 nan 8.190 nan 0.000 0.449 113 A N -0.148 122.271 122.820 -0.668 0.000 1.940 113 A HA -0.276 4.003 4.320 -0.068 0.000 0.219 113 A C 1.984 179.439 177.584 -0.214 0.000 1.176 113 A CA 2.127 53.920 52.037 -0.406 0.000 0.631 113 A CB -0.614 18.197 19.000 -0.316 0.000 0.814 113 A HN 0.562 nan 8.150 nan 0.000 0.446 114 D N -0.584 119.705 120.400 -0.185 0.000 2.117 114 D HA -0.134 4.465 4.640 -0.068 0.000 0.198 114 D C 1.908 178.128 176.300 -0.133 0.000 0.982 114 D CA 1.490 55.397 54.000 -0.155 0.000 0.828 114 D CB -0.252 40.479 40.800 -0.114 0.000 0.967 114 D HN 0.597 nan 8.370 nan 0.000 0.464 115 K N -0.155 120.162 120.400 -0.139 0.000 2.057 115 K HA -0.158 4.121 4.320 -0.068 0.000 0.207 115 K C 2.084 178.765 176.600 0.134 0.000 1.049 115 K CA 1.047 57.315 56.287 -0.031 0.000 0.931 115 K CB -0.053 32.414 32.500 -0.055 0.000 0.714 115 K HN 0.085 nan 8.250 nan 0.000 0.440 116 W N 1.189 122.429 121.300 -0.099 0.000 2.358 116 W HA -0.059 4.560 4.660 -0.069 0.000 0.303 116 W C 1.911 178.362 176.519 -0.113 0.000 1.208 116 W CA 0.444 57.737 57.345 -0.086 0.000 1.274 116 W CB -0.769 28.640 29.460 -0.085 0.000 1.138 116 W HN 0.073 nan 8.180 nan 0.000 0.515 117 I N 0.195 120.770 120.570 0.008 0.000 2.286 117 I HA -0.263 3.866 4.170 -0.068 0.000 0.248 117 I C 2.289 178.382 176.117 -0.041 0.000 1.115 117 I CA 1.604 62.797 61.300 -0.177 0.000 1.392 117 I CB -0.774 36.855 38.000 -0.619 0.000 1.065 117 I HN -0.120 nan 8.210 nan 0.000 0.418 118 A N 0.174 122.979 122.820 -0.025 0.000 2.218 118 A HA -0.053 4.226 4.320 -0.068 0.000 0.209 118 A C 2.342 179.951 177.584 0.041 0.000 1.168 118 A CA 0.929 52.970 52.037 0.005 0.000 0.804 118 A CB -0.441 18.550 19.000 -0.014 0.000 0.834 118 A HN 0.491 nan 8.150 nan 0.000 0.482 119 S N -0.970 114.770 115.700 0.067 0.000 2.399 119 S HA 0.184 4.613 4.470 -0.068 0.000 0.231 119 S C 1.725 176.352 174.600 0.044 0.000 1.022 119 S CA 1.555 59.794 58.200 0.065 0.000 0.983 119 S CB -0.637 62.606 63.200 0.073 0.000 0.803 119 S HN 1.864 nan 8.310 nan 0.000 0.480 120 G N 0.805 109.633 108.800 0.047 0.000 2.176 120 G HA2 -0.263 3.656 3.960 -0.068 0.000 0.253 120 G HA3 -0.263 3.656 3.960 -0.068 0.000 0.253 120 G C -0.251 174.665 174.900 0.026 0.000 0.979 120 G CA 0.231 45.356 45.100 0.041 0.000 0.641 120 G HN 0.784 nan 8.290 nan 0.000 0.530 121 D N 0.009 120.418 120.400 0.015 0.000 2.317 121 D HA 0.501 5.100 4.640 -0.068 0.000 0.234 121 D C 1.329 177.627 176.300 -0.003 0.000 1.112 121 D CA 0.191 54.187 54.000 -0.005 0.000 0.840 121 D CB 0.686 41.462 40.800 -0.039 0.000 1.078 121 D HN 0.277 nan 8.370 nan 0.000 0.486 122 E N 3.178 123.381 120.200 0.003 0.000 2.082 122 E HA -0.290 4.019 4.350 -0.068 0.000 0.215 122 E C 1.337 177.943 176.600 0.011 0.000 1.048 122 E CA 1.684 58.090 56.400 0.010 0.000 0.869 122 E CB -0.046 29.660 29.700 0.010 0.000 0.773 122 E HN 0.655 nan 8.360 nan 0.000 0.466 123 L N -0.034 121.184 121.223 -0.009 0.000 2.141 123 L HA -0.131 4.168 4.340 -0.068 0.000 0.209 123 L C 2.657 179.469 176.870 -0.097 0.000 1.094 123 L CA 1.129 55.951 54.840 -0.030 0.000 0.763 123 L CB -0.295 41.748 42.059 -0.027 0.000 0.908 123 L HN 0.131 nan 8.230 nan 0.000 0.437 124 K N -0.197 120.104 120.400 -0.164 0.000 2.057 124 K HA -0.097 4.182 4.320 -0.068 0.000 0.206 124 K C 2.158 178.730 176.600 -0.047 0.000 1.050 124 K CA 1.221 57.310 56.287 -0.330 0.000 0.935 124 K CB -0.113 32.131 32.500 -0.427 0.000 0.715 124 K HN 0.253 nan 8.250 nan 0.000 0.439 125 M N 0.406 120.030 119.600 0.040 0.000 2.117 125 M HA -0.161 4.278 4.480 -0.068 0.000 0.262 125 M C 2.520 178.962 176.300 0.236 0.000 1.065 125 M CA 1.273 56.661 55.300 0.147 0.000 1.114 125 M CB -0.378 32.332 32.600 0.183 0.000 1.361 125 M HN 0.105 nan 8.290 nan 0.000 0.408 126 S N 0.403 116.200 115.700 0.163 0.000 2.370 126 S HA -0.150 4.279 4.470 -0.068 0.000 0.226 126 S C 1.979 176.669 174.600 0.151 0.000 1.033 126 S CA 1.542 59.834 58.200 0.154 0.000 1.011 126 S CB -0.162 63.078 63.200 0.066 0.000 0.852 126 S HN 0.510 nan 8.310 nan 0.000 0.457 127 A N 0.714 123.609 122.820 0.124 0.000 1.933 127 A HA 0.141 4.420 4.320 -0.068 0.000 0.218 127 A C 2.333 180.067 177.584 0.250 0.000 1.175 127 A CA 1.772 53.924 52.037 0.190 0.000 0.628 127 A CB -1.588 17.521 19.000 0.181 0.000 0.814 127 A HN 0.623 nan 8.150 nan 0.000 0.444 128 G N -1.357 107.600 108.800 0.261 0.000 2.421 128 G HA2 -0.246 3.673 3.960 -0.068 0.000 0.216 128 G HA3 -0.246 3.673 3.960 -0.068 0.000 0.216 128 G C 1.401 176.284 174.900 -0.028 0.000 1.171 128 G CA 0.965 46.122 45.100 0.095 0.000 0.775 128 G HN 0.658 nan 8.290 nan 0.000 0.543 129 W N 1.178 122.480 121.300 0.003 0.000 2.388 129 W HA 0.043 4.660 4.660 -0.070 0.000 0.294 129 W C 3.155 179.616 176.519 -0.097 0.000 1.212 129 W CA 1.113 58.403 57.345 -0.092 0.000 1.271 129 W CB -0.229 29.136 29.460 -0.159 0.000 1.126 129 W HN 0.118 nan 8.180 nan 0.000 0.535 130 S N -0.473 115.250 115.700 0.038 0.000 2.368 130 S HA -0.277 4.152 4.470 -0.068 0.000 0.225 130 S C 1.840 176.008 174.600 -0.719 0.000 1.030 130 S CA 1.348 59.325 58.200 -0.373 0.000 0.999 130 S CB -1.113 62.008 63.200 -0.130 0.000 0.844 130 S HN 0.479 nan 8.310 nan 0.000 0.459 131 C N 0.949 120.093 119.300 -0.261 0.000 2.398 131 C HA -0.174 4.245 4.460 -0.068 0.000 0.276 131 C C 2.280 177.151 174.990 -0.198 0.000 1.222 131 C CA 0.835 59.739 59.018 -0.189 0.000 1.746 131 C CB -1.592 26.061 27.740 -0.145 0.000 2.039 131 C HN 0.642 nan 8.230 nan 0.000 0.470 132 Y N 0.383 120.598 120.300 -0.141 0.000 2.207 132 Y HA -0.190 4.319 4.550 -0.068 0.000 0.287 132 Y C 2.873 178.753 175.900 -0.032 0.000 1.156 132 Y CA 2.081 60.175 58.100 -0.010 0.000 1.182 132 Y CB -0.702 37.820 38.460 0.104 0.000 0.979 132 Y HN 0.438 nan 8.280 nan 0.000 0.521 133 C N -1.425 117.854 119.300 -0.034 0.000 2.429 133 C HA -0.237 4.182 4.460 -0.068 0.000 0.277 133 C C 2.537 177.580 174.990 0.088 0.000 1.262 133 C CA 0.787 59.725 59.018 -0.133 0.000 1.733 133 C CB -1.576 25.871 27.740 -0.488 0.000 2.010 133 C HN 0.723 nan 8.230 nan 0.000 0.483 134 W N 0.603 122.007 121.300 0.174 0.000 2.381 134 W HA -0.010 4.611 4.660 -0.065 0.000 0.301 134 W C 2.395 178.990 176.519 0.127 0.000 1.205 134 W CA -0.107 57.330 57.345 0.153 0.000 1.285 134 W CB -0.626 28.883 29.460 0.081 0.000 1.133 134 W HN 0.230 nan 8.180 nan 0.000 0.521 135 L N 0.309 121.704 121.223 0.287 0.000 2.042 135 L HA -0.244 4.055 4.340 -0.068 0.000 0.210 135 L C 2.326 179.417 176.870 0.369 0.000 1.076 135 L CA 1.247 56.257 54.840 0.284 0.000 0.749 135 L CB -0.907 41.295 42.059 0.239 0.000 0.893 135 L HN 0.095 nan 8.230 nan 0.000 0.432 136 L N -0.662 120.638 121.223 0.129 0.000 2.265 136 L HA -0.117 4.182 4.340 -0.068 0.000 0.215 136 L C 2.313 179.262 176.870 0.130 0.000 1.117 136 L CA 1.059 55.864 54.840 -0.058 0.000 0.782 136 L CB -0.730 41.186 42.059 -0.239 0.000 0.914 136 L HN 0.319 nan 8.230 nan 0.000 0.441 137 G N -1.257 107.668 108.800 0.209 0.000 2.796 137 G HA2 -0.145 3.774 3.960 -0.068 0.000 0.210 137 G HA3 -0.145 3.774 3.960 -0.068 0.000 0.210 137 G C 1.078 176.080 174.900 0.171 0.000 1.146 137 G CA 0.009 45.230 45.100 0.203 0.000 0.779 137 G HN 0.281 nan 8.290 nan 0.000 0.535 138 N N -0.313 118.508 118.700 0.201 0.000 2.187 138 N HA 0.188 4.887 4.740 -0.068 0.000 0.212 138 N C 0.246 175.836 175.510 0.132 0.000 1.152 138 N CA -0.218 52.920 53.050 0.148 0.000 0.872 138 N CB 0.368 38.946 38.487 0.151 0.000 1.025 138 N HN 0.101 nan 8.380 nan 0.000 0.514 139 R N 0.034 120.652 120.500 0.197 0.000 2.698 139 R HA 0.344 4.643 4.340 -0.068 0.000 0.275 139 R C -0.678 175.766 176.300 0.240 0.000 1.001 139 R CA -0.810 55.393 56.100 0.172 0.000 0.896 139 R CB 1.929 32.297 30.300 0.113 0.000 1.218 139 R HN 0.016 nan 8.270 nan 0.000 0.462 140 K N 0.880 121.358 120.400 0.130 0.000 2.276 140 K HA 0.008 4.287 4.320 -0.068 0.000 0.259 140 K C 0.160 176.913 176.600 0.256 0.000 1.001 140 K CA -0.306 56.066 56.287 0.142 0.000 0.927 140 K CB 0.486 33.022 32.500 0.058 0.000 0.969 140 K HN 0.472 nan 8.250 nan 0.000 0.490 141 D N 1.320 121.897 120.400 0.295 0.000 2.263 141 D HA -0.166 4.433 4.640 -0.068 0.000 0.208 141 D C 1.360 177.870 176.300 0.351 0.000 0.971 141 D CA 0.994 55.285 54.000 0.484 0.000 0.867 141 D CB -0.211 40.736 40.800 0.246 0.000 0.929 141 D HN 0.557 nan 8.370 nan 0.000 0.492 142 N N 1.030 119.816 118.700 0.144 0.000 2.585 142 N HA -0.102 4.597 4.740 -0.068 0.000 0.188 142 N C 1.247 176.736 175.510 -0.034 0.000 1.102 142 N CA 0.884 53.969 53.050 0.059 0.000 0.920 142 N CB -0.194 38.303 38.487 0.016 0.000 0.963 142 N HN 0.095 nan 8.380 nan 0.000 0.447 143 A N -0.887 121.834 122.820 -0.164 0.000 2.238 143 A HA 0.308 4.587 4.320 -0.068 0.000 0.210 143 A C -0.186 176.950 177.584 -0.746 0.000 1.179 143 A CA -0.176 51.545 52.037 -0.527 0.000 0.827 143 A CB -0.085 18.430 19.000 -0.809 0.000 0.856 143 A HN 0.173 nan 8.150 nan 0.000 0.488 144 F N -0.487 119.514 119.950 0.085 0.000 2.529 144 F HA 0.462 4.948 4.527 -0.069 0.000 0.320 144 F C 0.564 176.424 175.800 0.101 0.000 1.118 144 F CA -1.011 57.018 58.000 0.048 0.000 0.915 144 F CB 1.852 40.797 39.000 -0.092 0.000 1.161 144 F HN -0.085 nan 8.300 nan 0.000 0.445 145 S N 2.468 118.303 115.700 0.224 0.000 2.448 145 S HA 0.086 4.515 4.470 -0.068 0.000 0.279 145 S C 1.155 175.871 174.600 0.194 0.000 1.195 145 S CA -0.385 57.920 58.200 0.174 0.000 1.051 145 S CB 0.616 63.877 63.200 0.103 0.000 0.948 145 S HN 0.871 nan 8.310 nan 0.000 0.493 146 E N 3.847 124.204 120.200 0.261 0.000 2.070 146 E HA -0.210 4.099 4.350 -0.068 0.000 0.197 146 E C 2.023 178.722 176.600 0.165 0.000 1.004 146 E CA 1.882 58.456 56.400 0.289 0.000 0.805 146 E CB -0.333 29.518 29.700 0.250 0.000 0.744 146 E HN 0.929 nan 8.360 nan 0.000 0.451 147 S N 0.513 116.283 115.700 0.117 0.000 2.370 147 S HA -0.268 4.161 4.470 -0.068 0.000 0.226 147 S C 2.036 176.674 174.600 0.064 0.000 1.033 147 S CA 1.696 59.943 58.200 0.079 0.000 1.011 147 S CB -0.357 62.878 63.200 0.059 0.000 0.852 147 S HN 0.272 nan 8.310 nan 0.000 0.457 148 K N 0.591 121.028 120.400 0.062 0.000 2.001 148 K HA -0.035 4.244 4.320 -0.068 0.000 0.208 148 K C 2.137 178.752 176.600 0.025 0.000 1.048 148 K CA 1.534 57.842 56.287 0.035 0.000 0.932 148 K CB -0.286 32.241 32.500 0.044 0.000 0.715 148 K HN 0.359 nan 8.250 nan 0.000 0.437 149 I N 1.326 121.917 120.570 0.036 0.000 2.264 149 I HA -0.228 3.901 4.170 -0.068 0.000 0.248 149 I C 2.516 178.695 176.117 0.102 0.000 1.111 149 I CA 1.200 62.521 61.300 0.036 0.000 1.382 149 I CB -1.314 36.591 38.000 -0.159 0.000 1.060 149 I HN 0.276 nan 8.210 nan 0.000 0.418 150 S N 0.345 116.101 115.700 0.093 0.000 2.382 150 S HA -0.185 4.244 4.470 -0.068 0.000 0.228 150 S C 1.704 176.351 174.600 0.079 0.000 1.027 150 S CA 1.416 59.673 58.200 0.094 0.000 0.991 150 S CB -0.135 63.117 63.200 0.087 0.000 0.823 150 S HN 0.375 nan 8.310 nan 0.000 0.469 151 D N 0.831 121.265 120.400 0.057 0.000 2.144 151 D HA -0.043 4.556 4.640 -0.068 0.000 0.200 151 D C 1.937 178.264 176.300 0.046 0.000 0.978 151 D CA 1.041 55.064 54.000 0.038 0.000 0.833 151 D CB -0.227 40.581 40.800 0.014 0.000 0.961 151 D HN 0.477 nan 8.370 nan 0.000 0.470 152 M N 0.033 119.662 119.600 0.047 0.000 2.159 152 M HA -0.120 4.319 4.480 -0.068 0.000 0.263 152 M C 2.300 178.711 176.300 0.185 0.000 1.063 152 M CA 0.924 56.261 55.300 0.061 0.000 1.110 152 M CB -0.157 32.377 32.600 -0.110 0.000 1.374 152 M HN -0.004 nan 8.290 nan 0.000 0.411 153 L N -0.291 121.071 121.223 0.232 0.000 2.083 153 L HA -0.185 4.114 4.340 -0.068 0.000 0.209 153 L C 2.580 179.496 176.870 0.077 0.000 1.083 153 L CA 0.905 55.861 54.840 0.194 0.000 0.752 153 L CB -0.592 41.553 42.059 0.143 0.000 0.899 153 L HN 0.275 nan 8.230 nan 0.000 0.433 154 E N -0.330 119.908 120.200 0.062 0.000 2.072 154 E HA -0.243 4.066 4.350 -0.068 0.000 0.191 154 E C 2.095 178.707 176.600 0.021 0.000 0.985 154 E CA 1.200 57.620 56.400 0.033 0.000 0.801 154 E CB -0.235 29.484 29.700 0.031 0.000 0.750 154 E HN 0.472 nan 8.360 nan 0.000 0.452 155 M N 0.614 120.238 119.600 0.039 0.000 2.159 155 M HA -0.154 4.284 4.480 -0.068 0.000 0.263 155 M C 2.041 178.330 176.300 -0.018 0.000 1.063 155 M CA 1.171 56.496 55.300 0.043 0.000 1.110 155 M CB 0.099 32.763 32.600 0.107 0.000 1.374 155 M HN -0.082 nan 8.290 nan 0.000 0.411 156 V N 0.708 120.569 119.914 -0.088 0.000 2.358 156 V HA -0.288 3.791 4.120 -0.068 0.000 0.246 156 V C 2.336 178.326 176.094 -0.175 0.000 1.047 156 V CA 2.224 64.369 62.300 -0.259 0.000 1.035 156 V CB -0.898 30.733 31.823 -0.321 0.000 0.658 156 V HN 0.551 nan 8.190 nan 0.000 0.452 157 K N 0.033 120.379 120.400 -0.091 0.000 2.057 157 K HA -0.219 4.060 4.320 -0.068 0.000 0.207 157 K C 1.598 178.178 176.600 -0.034 0.000 1.049 157 K CA 1.928 58.179 56.287 -0.060 0.000 0.931 157 K CB -0.176 32.313 32.500 -0.018 0.000 0.714 157 K HN 0.441 nan 8.250 nan 0.000 0.440 158 D N -0.559 119.829 120.400 -0.020 0.000 2.355 158 D HA -0.049 4.550 4.640 -0.068 0.000 0.218 158 D C 1.232 177.537 176.300 0.008 0.000 1.004 158 D CA 1.267 55.269 54.000 0.004 0.000 0.880 158 D CB 0.777 41.583 40.800 0.009 0.000 0.911 158 D HN 0.495 nan 8.370 nan 0.000 0.528 159 T N -3.003 111.537 114.554 -0.023 0.000 3.009 159 T HA 0.155 4.464 4.350 -0.068 0.000 0.267 159 T C 1.816 176.483 174.700 -0.056 0.000 0.942 159 T CA -0.334 61.765 62.100 -0.001 0.000 0.883 159 T CB -0.199 68.679 68.868 0.016 0.000 1.192 159 T HN 0.027 nan 8.240 nan 0.000 0.524 160 I N 1.517 121.981 120.570 -0.176 0.000 2.163 160 I HA -0.231 3.898 4.170 -0.068 0.000 0.243 160 I C 2.363 178.336 176.117 -0.240 0.000 1.085 160 I CA 1.578 62.705 61.300 -0.289 0.000 1.347 160 I CB -0.098 37.640 38.000 -0.437 0.000 1.044 160 I HN 0.298 nan 8.210 nan 0.000 0.408 161 H N -1.370 117.684 119.070 -0.026 0.000 2.491 161 H HA -0.185 4.330 4.556 -0.068 0.000 0.290 161 H C 1.405 176.758 175.328 0.042 0.000 1.050 161 H CA 1.618 57.665 56.048 -0.002 0.000 1.309 161 H CB -0.331 29.435 29.762 0.007 0.000 1.392 161 H HN 0.571 nan 8.280 nan 0.000 0.554 162 H N -0.031 119.068 119.070 0.050 0.000 2.586 162 H HA 0.245 4.761 4.556 -0.068 0.000 0.273 162 H C 0.358 175.687 175.328 0.001 0.000 0.997 162 H CA -0.079 55.985 56.048 0.028 0.000 1.177 162 H CB 0.525 30.301 29.762 0.025 0.000 1.471 162 H HN -0.047 nan 8.280 nan 0.000 0.538 163 S N 1.847 117.479 115.700 -0.113 0.000 2.593 163 S HA 0.181 4.610 4.470 -0.068 0.000 0.269 163 S C -2.329 172.178 174.600 -0.156 0.000 1.334 163 S CA -0.974 57.138 58.200 -0.146 0.000 1.015 163 S CB 0.920 64.049 63.200 -0.119 0.000 0.912 163 S HN 0.295 nan 8.310 nan 0.000 0.541 164 P HA 0.065 nan 4.420 nan 0.000 0.267 164 P C 0.786 178.043 177.300 -0.071 0.000 1.200 164 P CA -0.083 62.965 63.100 -0.086 0.000 0.772 164 P CB 0.409 32.081 31.700 -0.048 0.000 0.855 165 E N 2.510 122.677 120.200 -0.055 0.000 2.086 165 E HA -0.252 4.057 4.350 -0.068 0.000 0.205 165 E C 1.740 178.300 176.600 -0.067 0.000 1.027 165 E CA 1.703 58.072 56.400 -0.052 0.000 0.830 165 E CB -0.352 29.330 29.700 -0.030 0.000 0.751 165 E HN 0.352 nan 8.360 nan 0.000 0.456 166 R N 0.111 120.583 120.500 -0.047 0.000 2.115 166 R HA 0.013 4.312 4.340 -0.068 0.000 0.230 166 R C 2.414 178.682 176.300 -0.054 0.000 1.111 166 R CA 1.085 57.150 56.100 -0.059 0.000 0.976 166 R CB -1.350 28.952 30.300 0.002 0.000 0.870 166 R HN 0.240 nan 8.270 nan 0.000 0.445 167 T N 1.305 115.834 114.554 -0.041 0.000 2.746 167 T HA -0.077 4.232 4.350 -0.068 0.000 0.267 167 T C 1.754 176.361 174.700 -0.155 0.000 1.039 167 T CA 1.131 63.205 62.100 -0.043 0.000 1.142 167 T CB 0.014 68.873 68.868 -0.014 0.000 0.866 167 T HN 0.258 nan 8.240 nan 0.000 0.444 168 K N 0.941 121.249 120.400 -0.153 0.000 2.074 168 K HA -0.116 4.163 4.320 -0.068 0.000 0.209 168 K C 2.769 179.262 176.600 -0.177 0.000 1.048 168 K CA 1.462 57.634 56.287 -0.190 0.000 0.926 168 K CB -0.333 32.084 32.500 -0.138 0.000 0.713 168 K HN 0.219 nan 8.250 nan 0.000 0.444 169 S N 0.352 115.973 115.700 -0.131 0.000 2.368 169 S HA -0.145 4.284 4.470 -0.068 0.000 0.225 169 S C 2.026 176.578 174.600 -0.081 0.000 1.030 169 S CA 1.301 59.438 58.200 -0.104 0.000 0.999 169 S CB -0.152 62.972 63.200 -0.127 0.000 0.844 169 S HN 0.387 nan 8.310 nan 0.000 0.459 170 A N 1.346 124.119 122.820 -0.078 0.000 1.898 170 A HA 0.031 4.310 4.320 -0.068 0.000 0.216 170 A C 2.255 179.778 177.584 -0.102 0.000 1.181 170 A CA 1.542 53.565 52.037 -0.024 0.000 0.620 170 A CB -0.644 18.395 19.000 0.067 0.000 0.819 170 A HN 0.629 nan 8.150 nan 0.000 0.442 171 M N -0.445 118.940 119.600 -0.357 0.000 2.159 171 M HA -0.155 4.284 4.480 -0.068 0.000 0.263 171 M C 2.155 178.292 176.300 -0.272 0.000 1.063 171 M CA 1.561 56.481 55.300 -0.634 0.000 1.110 171 M CB -0.503 31.569 32.600 -0.879 0.000 1.374 171 M HN 0.589 nan 8.290 nan 0.000 0.411 172 N N 0.597 119.185 118.700 -0.186 0.000 2.244 172 N HA -0.179 4.520 4.740 -0.068 0.000 0.183 172 N C 1.453 176.945 175.510 -0.029 0.000 1.016 172 N CA 1.127 54.116 53.050 -0.102 0.000 0.866 172 N CB -0.139 38.296 38.487 -0.087 0.000 0.980 172 N HN 0.294 nan 8.380 nan 0.000 0.430 173 N N 0.505 119.205 118.700 0.001 0.000 2.188 173 N HA -0.141 4.558 4.740 -0.068 0.000 0.184 173 N C 1.552 177.097 175.510 0.057 0.000 1.018 173 N CA 0.702 53.779 53.050 0.045 0.000 0.858 173 N CB -0.569 37.952 38.487 0.057 0.000 0.989 173 N HN 0.208 nan 8.380 nan 0.000 0.426 174 F N 1.191 121.094 119.950 -0.078 0.000 2.102 174 F HA -0.036 4.450 4.527 -0.069 0.000 0.298 174 F C 2.014 177.783 175.800 -0.052 0.000 1.105 174 F CA 1.153 59.129 58.000 -0.039 0.000 1.239 174 F CB -0.439 38.563 39.000 0.003 0.000 0.991 174 F HN 0.019 nan 8.300 nan 0.000 0.474 175 L N 0.055 121.276 121.223 -0.004 0.000 1.990 175 L HA -0.331 3.968 4.340 -0.068 0.000 0.213 175 L C 2.176 178.974 176.870 -0.120 0.000 1.072 175 L CA 2.167 56.953 54.840 -0.089 0.000 0.755 175 L CB -1.108 40.921 42.059 -0.050 0.000 0.889 175 L HN 0.188 nan 8.230 nan 0.000 0.432 176 N N -0.864 117.799 118.700 -0.061 0.000 2.069 176 N HA -0.169 4.530 4.740 -0.068 0.000 0.191 176 N C 1.702 177.192 175.510 -0.033 0.000 1.031 176 N CA 2.041 55.075 53.050 -0.027 0.000 0.852 176 N CB -0.250 38.246 38.487 0.016 0.000 1.018 176 N HN 0.240 nan 8.380 nan 0.000 0.423 177 T N -0.300 114.216 114.554 -0.064 0.000 2.788 177 T HA -0.052 4.257 4.350 -0.068 0.000 0.268 177 T C 1.995 176.618 174.700 -0.129 0.000 1.044 177 T CA 0.730 62.795 62.100 -0.058 0.000 1.139 177 T CB -0.279 68.557 68.868 -0.054 0.000 0.867 177 T HN -0.008 nan 8.240 nan 0.000 0.454 178 V N 1.603 121.337 119.914 -0.300 0.000 2.379 178 V HA -0.103 3.976 4.120 -0.068 0.000 0.245 178 V C 2.899 178.966 176.094 -0.046 0.000 1.044 178 V CA 1.521 63.659 62.300 -0.270 0.000 1.036 178 V CB -1.168 30.346 31.823 -0.516 0.000 0.664 178 V HN 0.511 nan 8.190 nan 0.000 0.453 179 A N -0.041 122.748 122.820 -0.051 0.000 1.908 179 A HA -0.176 4.103 4.320 -0.068 0.000 0.218 179 A C 2.102 179.804 177.584 0.198 0.000 1.181 179 A CA 1.976 54.035 52.037 0.038 0.000 0.627 179 A CB -0.365 18.620 19.000 -0.025 0.000 0.818 179 A HN 0.433 nan 8.150 nan 0.000 0.445 180 I N -1.271 119.372 120.570 0.122 0.000 2.810 180 I HA 0.023 4.152 4.170 -0.068 0.000 0.262 180 I C 1.828 178.016 176.117 0.118 0.000 1.131 180 I CA 1.140 62.520 61.300 0.135 0.000 1.453 180 I CB -1.042 37.032 38.000 0.123 0.000 1.161 180 I HN 0.173 nan 8.210 nan 0.000 0.444 181 S N -0.665 115.095 115.700 0.101 0.000 2.548 181 S HA 0.039 4.468 4.470 -0.068 0.000 0.215 181 S C 0.316 174.990 174.600 0.124 0.000 0.976 181 S CA 0.008 58.269 58.200 0.102 0.000 0.908 181 S CB -0.052 63.205 63.200 0.095 0.000 0.781 181 S HN 0.352 nan 8.310 nan 0.000 0.519 182 Y N 2.167 122.438 120.300 -0.048 0.000 2.662 182 Y HA 0.326 4.835 4.550 -0.068 0.000 0.358 182 Y C 0.983 176.884 175.900 0.002 0.000 1.041 182 Y CA -1.281 56.788 58.100 -0.053 0.000 1.184 182 Y CB 0.041 38.413 38.460 -0.146 0.000 1.114 182 Y HN -0.029 nan 8.280 nan 0.000 0.650 183 V N 1.846 121.654 119.914 -0.177 0.000 2.370 183 V HA -0.164 3.915 4.120 -0.068 0.000 0.252 183 V C -0.936 175.045 176.094 -0.187 0.000 1.068 183 V CA 1.544 63.764 62.300 -0.135 0.000 1.061 183 V CB -1.655 30.093 31.823 -0.126 0.000 0.656 183 V HN 0.474 nan 8.190 nan 0.000 0.455 184 P HA -0.093 nan 4.420 nan 0.000 0.218 184 P C 1.216 178.467 177.300 -0.082 0.000 1.146 184 P CA 1.463 64.381 63.100 -0.303 0.000 0.813 184 P CB -0.144 31.245 31.700 -0.518 0.000 0.778 185 L N -2.575 118.650 121.223 0.004 0.000 3.110 185 L HA 0.179 4.478 4.340 -0.068 0.000 0.266 185 L C 1.924 178.845 176.870 0.084 0.000 1.257 185 L CA -0.275 54.632 54.840 0.112 0.000 1.038 185 L CB -0.524 41.667 42.059 0.220 0.000 1.395 185 L HN 0.112 nan 8.230 nan 0.000 0.566 186 H N 1.271 120.337 119.070 -0.006 0.000 2.319 186 H HA -0.153 4.362 4.556 -0.069 0.000 0.299 186 H C 1.389 176.716 175.328 -0.001 0.000 1.092 186 H CA 1.891 57.935 56.048 -0.007 0.000 1.302 186 H CB 0.667 30.419 29.762 -0.018 0.000 1.373 186 H HN 0.361 nan 8.280 nan 0.000 0.497 187 E N 0.808 120.961 120.200 -0.079 0.000 2.047 187 E HA -0.137 4.172 4.350 -0.068 0.000 0.191 187 E C 2.326 178.862 176.600 -0.106 0.000 0.987 187 E CA 0.750 57.080 56.400 -0.117 0.000 0.799 187 E CB -0.211 29.493 29.700 0.007 0.000 0.752 187 E HN 0.273 nan 8.360 nan 0.000 0.449 188 K N 1.445 121.818 120.400 -0.045 0.000 2.032 188 K HA -0.089 4.190 4.320 -0.068 0.000 0.209 188 K C 1.943 178.515 176.600 -0.048 0.000 1.048 188 K CA 1.680 57.953 56.287 -0.023 0.000 0.927 188 K CB -0.600 31.910 32.500 0.018 0.000 0.712 188 K HN 0.066 nan 8.250 nan 0.000 0.441 189 A N 0.021 122.799 122.820 -0.070 0.000 1.902 189 A HA -0.093 4.186 4.320 -0.068 0.000 0.217 189 A C 2.355 179.867 177.584 -0.120 0.000 1.181 189 A CA 1.832 53.816 52.037 -0.087 0.000 0.623 189 A CB -0.781 18.160 19.000 -0.100 0.000 0.818 189 A HN 0.133 nan 8.150 nan 0.000 0.443 190 V N 0.022 119.815 119.914 -0.202 0.000 2.343 190 V HA -0.234 3.845 4.120 -0.068 0.000 0.247 190 V C 2.630 178.663 176.094 -0.103 0.000 1.051 190 V CA 2.410 64.597 62.300 -0.189 0.000 1.036 190 V CB -0.689 30.956 31.823 -0.296 0.000 0.654 190 V HN 0.647 nan 8.190 nan 0.000 0.451 191 E N 0.388 120.537 120.200 -0.085 0.000 2.047 191 E HA -0.164 4.145 4.350 -0.068 0.000 0.191 191 E C 2.047 178.628 176.600 -0.032 0.000 0.987 191 E CA 1.291 57.663 56.400 -0.046 0.000 0.799 191 E CB -0.337 29.344 29.700 -0.033 0.000 0.752 191 E HN 0.378 nan 8.360 nan 0.000 0.449 192 I N 0.819 121.370 120.570 -0.032 0.000 2.264 192 I HA -0.256 3.873 4.170 -0.068 0.000 0.248 192 I C 2.245 178.347 176.117 -0.024 0.000 1.111 192 I CA 1.448 62.736 61.300 -0.021 0.000 1.382 192 I CB -1.549 36.443 38.000 -0.015 0.000 1.060 192 I HN 0.140 nan 8.210 nan 0.000 0.418 193 A N 0.298 123.096 122.820 -0.036 0.000 1.930 193 A HA -0.214 4.065 4.320 -0.068 0.000 0.217 193 A C 2.459 180.034 177.584 -0.015 0.000 1.175 193 A CA 1.451 53.469 52.037 -0.032 0.000 0.627 193 A CB -0.478 18.497 19.000 -0.042 0.000 0.815 193 A HN 0.318 nan 8.150 nan 0.000 0.443 194 K N -0.065 120.325 120.400 -0.018 0.000 2.057 194 K HA -0.163 4.115 4.320 -0.068 0.000 0.206 194 K C 1.812 178.414 176.600 0.004 0.000 1.050 194 K CA 1.670 57.952 56.287 -0.008 0.000 0.935 194 K CB -0.152 32.340 32.500 -0.014 0.000 0.715 194 K HN 0.671 nan 8.250 nan 0.000 0.439 195 E N 0.054 120.257 120.200 0.005 0.000 2.152 195 E HA -0.117 4.192 4.350 -0.068 0.000 0.192 195 E C 1.983 178.608 176.600 0.042 0.000 0.983 195 E CA 0.870 57.280 56.400 0.016 0.000 0.818 195 E CB 0.111 29.817 29.700 0.011 0.000 0.758 195 E HN 0.051 nan 8.360 nan 0.000 0.467 196 V N 0.485 120.426 119.914 0.046 0.000 2.358 196 V HA -0.105 3.974 4.120 -0.068 0.000 0.246 196 V C 1.388 177.592 176.094 0.184 0.000 1.047 196 V CA 1.414 63.778 62.300 0.107 0.000 1.035 196 V CB -1.057 30.766 31.823 0.000 0.000 0.658 196 V HN 0.551 nan 8.190 nan 0.000 0.452 197 G N 0.252 109.103 108.800 0.086 0.000 2.553 197 G HA2 -0.219 3.700 3.960 -0.068 0.000 0.242 197 G HA3 -0.219 3.700 3.960 -0.068 0.000 0.242 197 G C -0.309 174.644 174.900 0.088 0.000 1.277 197 G CA -0.263 44.879 45.100 0.069 0.000 0.910 197 G HN 0.194 nan 8.290 nan 0.000 0.576 198 I N 0.883 121.497 120.570 0.072 0.000 2.556 198 I HA 0.354 4.483 4.170 -0.068 0.000 0.284 198 I C 0.984 177.191 176.117 0.149 0.000 1.114 198 I CA -0.279 61.063 61.300 0.071 0.000 1.418 198 I CB 0.569 38.589 38.000 0.034 0.000 1.394 198 I HN 0.379 nan 8.210 nan 0.000 0.552 199 V N 6.630 126.603 119.914 0.098 0.000 2.398 199 V HA 0.273 4.352 4.120 -0.068 0.000 0.286 199 V C 0.295 176.418 176.094 0.048 0.000 1.026 199 V CA -0.742 61.612 62.300 0.090 0.000 0.868 199 V CB 1.670 33.474 31.823 -0.032 0.000 0.982 199 V HN 0.731 nan 8.190 nan 0.000 0.443 200 E N 4.060 124.298 120.200 0.063 0.000 2.134 200 E HA 0.526 4.835 4.350 -0.068 0.000 0.278 200 E C -1.475 175.128 176.600 0.006 0.000 0.959 200 E CA -0.491 55.926 56.400 0.029 0.000 0.783 200 E CB 1.736 31.455 29.700 0.031 0.000 1.095 200 E HN 0.492 nan 8.360 nan 0.000 0.399 201 V N 6.033 125.940 119.914 -0.011 0.000 2.293 201 V HA 0.237 4.316 4.120 -0.068 0.000 0.275 201 V C 0.061 176.144 176.094 -0.019 0.000 1.021 201 V CA -0.808 61.474 62.300 -0.030 0.000 0.815 201 V CB 0.951 32.739 31.823 -0.057 0.000 1.025 201 V HN 0.653 nan 8.190 nan 0.000 0.448 202 K N 5.067 125.460 120.400 -0.011 0.000 2.258 202 K HA 0.584 4.863 4.320 -0.068 0.000 0.264 202 K C 0.025 176.627 176.600 0.005 0.000 1.007 202 K CA -0.470 55.818 56.287 0.001 0.000 0.941 202 K CB 0.626 33.128 32.500 0.004 0.000 0.966 202 K HN 0.737 nan 8.250 nan 0.000 0.480 203 R N 1.346 121.857 120.500 0.019 0.000 2.745 203 R HA 0.156 4.455 4.340 -0.068 0.000 0.290 203 R C -1.581 174.745 176.300 0.043 0.000 1.260 203 R CA -0.806 55.316 56.100 0.038 0.000 1.045 203 R CB 0.280 30.606 30.300 0.044 0.000 1.257 203 R HN 0.494 nan 8.270 nan 0.000 0.400 204 D N 2.545 122.972 120.400 0.044 0.000 2.474 204 D HA -0.056 4.543 4.640 -0.068 0.000 0.232 204 D C 0.777 177.102 176.300 0.042 0.000 1.177 204 D CA 0.921 54.944 54.000 0.038 0.000 0.876 204 D CB 0.437 41.259 40.800 0.037 0.000 1.208 204 D HN 0.631 nan 8.370 nan 0.000 0.464 205 N N -0.123 118.597 118.700 0.033 0.000 2.900 205 N HA -0.205 4.494 4.740 -0.068 0.000 0.240 205 N C -0.375 175.157 175.510 0.036 0.000 0.953 205 N CA 1.319 54.388 53.050 0.032 0.000 0.950 205 N CB -0.503 38.005 38.487 0.035 0.000 1.102 205 N HN 0.540 nan 8.380 nan 0.000 0.593 206 K N 0.341 120.764 120.400 0.038 0.000 2.512 206 K HA 0.261 4.540 4.320 -0.068 0.000 0.263 206 K C -0.385 176.234 176.600 0.030 0.000 0.966 206 K CA -0.920 55.390 56.287 0.038 0.000 0.851 206 K CB 1.892 34.422 32.500 0.051 0.000 1.395 206 K HN -0.090 nan 8.250 nan 0.000 0.440 207 K N 0.845 121.261 120.400 0.027 0.000 2.350 207 K HA 0.115 4.394 4.320 -0.068 0.000 0.279 207 K C -0.128 176.484 176.600 0.021 0.000 1.027 207 K CA -0.101 56.199 56.287 0.022 0.000 0.969 207 K CB 0.628 33.140 32.500 0.020 0.000 0.954 207 K HN 0.653 nan 8.250 nan 0.000 0.474 208 S N 1.430 117.140 115.700 0.016 0.000 2.563 208 S HA -0.032 4.397 4.470 -0.068 0.000 0.284 208 S C 0.248 174.855 174.600 0.011 0.000 1.331 208 S CA -0.604 57.603 58.200 0.012 0.000 1.047 208 S CB 0.483 63.689 63.200 0.010 0.000 0.859 208 S HN 0.669 nan 8.310 nan 0.000 0.514 209 S N 2.021 117.725 115.700 0.006 0.000 2.513 209 S HA 0.412 4.841 4.470 -0.068 0.000 0.276 209 S C -0.374 174.230 174.600 0.006 0.000 1.254 209 S CA -0.905 57.299 58.200 0.007 0.000 1.053 209 S CB -0.383 62.816 63.200 -0.002 0.000 0.958 209 S HN 0.644 nan 8.310 nan 0.000 0.491 210 L N 6.203 127.433 121.223 0.011 0.000 2.335 210 L HA 0.406 4.705 4.340 -0.068 0.000 0.268 210 L C -0.535 176.342 176.870 0.013 0.000 1.037 210 L CA -0.451 54.397 54.840 0.013 0.000 0.895 210 L CB 0.607 42.674 42.059 0.013 0.000 1.266 210 L HN 0.506 nan 8.230 nan 0.000 0.439 211 L N 3.278 124.507 121.223 0.010 0.000 2.380 211 L HA 0.249 4.548 4.340 -0.068 0.000 0.273 211 L C 0.498 177.374 176.870 0.011 0.000 1.138 211 L CA 0.012 54.856 54.840 0.008 0.000 0.832 211 L CB 0.503 42.558 42.059 -0.005 0.000 1.124 211 L HN 0.509 nan 8.230 nan 0.000 0.454 212 N N 1.890 120.597 118.700 0.011 0.000 2.804 212 N HA 0.280 4.979 4.740 -0.068 0.000 0.251 212 N C 0.479 175.992 175.510 0.005 0.000 1.250 212 N CA -0.068 52.988 53.050 0.010 0.000 0.820 212 N CB 1.623 40.117 38.487 0.011 0.000 1.156 212 N HN 0.710 nan 8.380 nan 0.000 0.512 213 A N 1.583 124.401 122.820 -0.002 0.000 1.917 213 A HA -0.149 4.130 4.320 -0.068 0.000 0.219 213 A C 2.148 179.728 177.584 -0.007 0.000 1.182 213 A CA 1.869 53.901 52.037 -0.008 0.000 0.633 213 A CB -0.374 18.611 19.000 -0.024 0.000 0.819 213 A HN 0.568 nan 8.150 nan 0.000 0.448 214 S N -0.747 114.949 115.700 -0.007 0.000 2.359 214 S HA -0.201 4.228 4.470 -0.068 0.000 0.224 214 S C 1.937 176.538 174.600 0.001 0.000 1.035 214 S CA 1.651 59.846 58.200 -0.008 0.000 1.018 214 S CB -0.283 62.913 63.200 -0.006 0.000 0.876 214 S HN 0.719 nan 8.310 nan 0.000 0.448 215 E N 0.565 120.768 120.200 0.005 0.000 2.047 215 E HA -0.066 4.243 4.350 -0.068 0.000 0.191 215 E C 2.331 178.939 176.600 0.013 0.000 0.987 215 E CA 1.046 57.451 56.400 0.009 0.000 0.799 215 E CB -0.052 29.654 29.700 0.009 0.000 0.752 215 E HN 0.337 nan 8.360 nan 0.000 0.449 216 S N 0.854 116.563 115.700 0.014 0.000 2.353 216 S HA -0.185 4.244 4.470 -0.068 0.000 0.222 216 S C 2.008 176.622 174.600 0.023 0.000 1.035 216 S CA 1.011 59.223 58.200 0.019 0.000 1.025 216 S CB -0.264 62.949 63.200 0.022 0.000 0.902 216 S HN 0.234 nan 8.310 nan 0.000 0.440 217 I N 1.244 121.827 120.570 0.022 0.000 2.208 217 I HA -0.256 3.873 4.170 -0.068 0.000 0.245 217 I C 2.783 178.929 176.117 0.048 0.000 1.097 217 I CA 1.308 62.629 61.300 0.035 0.000 1.363 217 I CB -0.346 37.664 38.000 0.017 0.000 1.051 217 I HN 0.272 nan 8.210 nan 0.000 0.413 218 Q N 1.439 121.260 119.800 0.034 0.000 2.050 218 Q HA -0.192 4.107 4.340 -0.068 0.000 0.202 218 Q C 2.057 178.074 176.000 0.027 0.000 0.980 218 Q CA 1.771 57.595 55.803 0.035 0.000 0.840 218 Q CB -0.091 28.661 28.738 0.023 0.000 0.898 218 Q HN 0.333 nan 8.270 nan 0.000 0.424 219 K N -0.074 120.337 120.400 0.019 0.000 2.103 219 K HA -0.159 4.120 4.320 -0.068 0.000 0.207 219 K C 1.961 178.563 176.600 0.005 0.000 1.048 219 K CA 1.324 57.616 56.287 0.009 0.000 0.930 219 K CB -0.012 32.492 32.500 0.007 0.000 0.716 219 K HN 0.188 nan 8.250 nan 0.000 0.444 220 E N 1.008 121.216 120.200 0.013 0.000 2.072 220 E HA -0.132 4.177 4.350 -0.068 0.000 0.191 220 E C 2.131 178.737 176.600 0.010 0.000 0.985 220 E CA 0.913 57.317 56.400 0.006 0.000 0.801 220 E CB -0.230 29.486 29.700 0.027 0.000 0.750 220 E HN 0.302 nan 8.360 nan 0.000 0.452 221 L N 1.228 122.471 121.223 0.033 0.000 2.046 221 L HA -0.215 4.084 4.340 -0.068 0.000 0.208 221 L C 2.044 178.920 176.870 0.010 0.000 1.077 221 L CA 1.216 56.074 54.840 0.030 0.000 0.747 221 L CB -0.471 41.626 42.059 0.064 0.000 0.896 221 L HN 0.020 nan 8.230 nan 0.000 0.432 222 D N -0.162 120.244 120.400 0.010 0.000 2.158 222 D HA -0.219 4.379 4.640 -0.068 0.000 0.197 222 D C 2.195 178.490 176.300 -0.009 0.000 0.995 222 D CA 1.144 55.145 54.000 0.002 0.000 0.846 222 D CB -0.164 40.637 40.800 0.002 0.000 0.941 222 D HN 0.193 nan 8.370 nan 0.000 0.456 223 R N -0.196 120.293 120.500 -0.019 0.000 2.313 223 R HA 0.068 4.367 4.340 -0.068 0.000 0.199 223 R C 0.687 176.967 176.300 -0.034 0.000 0.958 223 R CA 0.748 56.828 56.100 -0.034 0.000 1.047 223 R CB 0.129 30.395 30.300 -0.058 0.000 0.955 223 R HN 0.172 nan 8.270 nan 0.000 0.481 224 G N 1.487 110.276 108.800 -0.019 0.000 2.171 224 G HA2 -0.216 3.703 3.960 -0.068 0.000 0.238 224 G HA3 -0.216 3.703 3.960 -0.068 0.000 0.238 224 G C 0.328 175.232 174.900 0.008 0.000 1.039 224 G CA -0.070 45.026 45.100 -0.007 0.000 0.759 224 G HN 0.236 nan 8.290 nan 0.000 0.501 225 R N -0.908 119.592 120.500 -0.001 0.000 2.334 225 R HA 0.222 4.521 4.340 -0.068 0.000 0.220 225 R C 1.267 177.635 176.300 0.113 0.000 0.917 225 R CA -0.429 55.693 56.100 0.037 0.000 1.073 225 R CB -0.195 30.073 30.300 -0.054 0.000 1.056 225 R HN 0.545 nan 8.270 nan 0.000 0.506 226 L N 0.871 122.120 121.223 0.043 0.000 2.540 226 L HA 0.135 4.434 4.340 -0.068 0.000 0.276 226 L C 1.188 178.082 176.870 0.040 0.000 1.212 226 L CA 1.493 56.330 54.840 -0.005 0.000 0.893 226 L CB 0.406 42.389 42.059 -0.127 0.000 1.138 226 L HN 0.598 nan 8.230 nan 0.000 0.491 227 G N 3.410 112.234 108.800 0.040 0.000 2.189 227 G HA2 -0.358 3.561 3.960 -0.068 0.000 0.267 227 G HA3 -0.358 3.561 3.960 -0.068 0.000 0.267 227 G C 0.250 175.193 174.900 0.071 0.000 0.975 227 G CA 0.322 45.443 45.100 0.035 0.000 0.644 227 G HN 0.684 nan 8.290 nan 0.000 0.537 228 F N 1.979 121.937 119.950 0.014 0.000 2.504 228 F HA 0.543 5.028 4.527 -0.070 0.000 0.369 228 F C 0.742 176.573 175.800 0.052 0.000 1.082 228 F CA 0.013 58.031 58.000 0.029 0.000 1.216 228 F CB 0.572 39.587 39.000 0.026 0.000 1.108 228 F HN -0.013 nan 8.300 nan 0.000 0.554 229 K N 7.052 127.163 120.400 -0.482 0.000 2.425 229 K HA 0.333 4.612 4.320 -0.068 0.000 0.259 229 K C -0.932 175.516 176.600 -0.252 0.000 0.978 229 K CA -0.810 55.362 56.287 -0.191 0.000 0.883 229 K CB 1.426 33.856 32.500 -0.116 0.000 1.110 229 K HN 0.630 nan 8.250 nan 0.000 0.436 230 R N 2.094 122.660 120.500 0.110 0.000 2.343 230 R HA 0.299 4.598 4.340 -0.068 0.000 0.320 230 R C -0.637 175.767 176.300 0.174 0.000 0.956 230 R CA -1.000 55.221 56.100 0.203 0.000 0.836 230 R CB 1.463 32.023 30.300 0.432 0.000 1.151 230 R HN 0.296 nan 8.270 nan 0.000 0.450 231 K N 3.654 124.125 120.400 0.118 0.000 2.350 231 K HA -0.035 4.244 4.320 -0.068 0.000 0.279 231 K C -0.865 175.806 176.600 0.117 0.000 1.027 231 K CA -0.425 55.940 56.287 0.130 0.000 0.969 231 K CB 0.455 33.006 32.500 0.084 0.000 0.954 231 K HN 0.650 nan 8.250 nan 0.000 0.474 232 Y N 3.895 124.191 120.300 -0.007 0.000 2.721 232 Y HA -0.006 4.501 4.550 -0.073 0.000 0.329 232 Y C -0.535 175.296 175.900 -0.116 0.000 1.211 232 Y CA 0.140 58.146 58.100 -0.158 0.000 1.512 232 Y CB 0.535 38.716 38.460 -0.465 0.000 1.249 232 Y HN 0.252 nan 8.280 nan 0.000 0.549 233 V N 9.305 128.951 119.914 -0.447 0.000 2.353 233 V HA 0.176 4.255 4.120 -0.068 0.000 0.264 233 V C 0.847 176.830 176.094 -0.186 0.000 1.049 233 V CA -0.108 62.053 62.300 -0.232 0.000 0.896 233 V CB 0.681 32.377 31.823 -0.211 0.000 1.025 233 V HN 0.869 nan 8.190 nan 0.000 0.475 234 R N 2.884 123.447 120.500 0.105 0.000 2.161 234 R HA 0.146 4.445 4.340 -0.068 0.000 0.213 234 R C 0.700 177.162 176.300 0.270 0.000 1.055 234 R CA 0.967 57.233 56.100 0.277 0.000 0.996 234 R CB 0.051 30.457 30.300 0.177 0.000 0.901 234 R HN 0.817 nan 8.270 nan 0.000 0.456 235 C N 0.000 119.385 119.300 0.142 0.000 2.653 235 C HA 0.000 4.419 4.460 -0.068 0.000 0.325 235 C CA 0.000 59.096 59.018 0.130 0.000 1.963 235 C CB 0.000 27.849 27.740 0.181 0.000 2.134 235 C HN 0.000 nan 8.230 nan 0.000 0.568