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 2j6i_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKIVLVLYDA GKHAADEEKL YGCTENKLGI ANWLKDQGHE LITTSDKEGG DATA SEQUENCE NSVLDQHIPD ADIIITTPFH PAYITKERID KAKKLKLVVV AGVGSDHIDL DATA SEQUENCE DYINQTGKKI SVLEVTGSNV VSVAEHVVMT MLVLVRNFVP AHEQIINHDW DATA SEQUENCE EVAAIAKDAY DIEGKTIATI GAGRIGYRVL ERLVPFNPKE LLYYDYQALP DATA SEQUENCE KDAEEKVGAR RVENIEELVA QADIVTVNAP LHAGTKGLIN KELLSKFKKG DATA SEQUENCE AWLVNTARGA ICVAEDVAAA LESGQLRGYG GDVWFPQPAP KDHPWRDMRN DATA SEQUENCE KYGAGNAMTP HYSGTTLDAQ TRYAQGTVNI LESFFTGKFD YRPQDIILLN DATA SEQUENCE GEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.709 177.584 0.208 0.000 1.274 1 A CA 0.000 52.207 52.037 0.283 0.000 0.836 1 A CB 0.000 19.180 19.000 0.299 0.000 0.831 2 K N 1.561 122.055 120.400 0.157 0.000 2.213 2 K HA 0.694 5.021 4.320 0.012 0.000 0.270 2 K C -1.453 175.204 176.600 0.095 0.000 1.002 2 K CA -0.479 55.877 56.287 0.115 0.000 0.868 2 K CB 0.547 33.108 32.500 0.101 0.000 1.093 2 K HN 0.519 nan 8.250 nan 0.000 0.454 3 I N 4.220 124.838 120.570 0.080 0.000 2.406 3 I HA 0.221 4.398 4.170 0.012 0.000 0.290 3 I C -0.803 175.331 176.117 0.029 0.000 0.999 3 I CA -0.770 60.565 61.300 0.058 0.000 1.124 3 I CB 2.025 40.082 38.000 0.095 0.000 1.289 3 I HN 0.229 nan 8.210 nan 0.000 0.441 4 V N 6.830 126.754 119.914 0.017 0.000 2.370 4 V HA 0.450 4.577 4.120 0.012 0.000 0.283 4 V C -0.571 175.528 176.094 0.008 0.000 1.023 4 V CA -0.662 61.641 62.300 0.005 0.000 0.857 4 V CB 1.590 33.431 31.823 0.029 0.000 0.985 4 V HN 0.472 nan 8.190 nan 0.000 0.443 5 L N 7.342 128.569 121.223 0.007 0.000 2.319 5 L HA 0.697 5.044 4.340 0.012 0.000 0.281 5 L C -0.621 176.257 176.870 0.013 0.000 1.005 5 L CA -0.001 54.846 54.840 0.012 0.000 0.828 5 L CB 1.744 43.817 42.059 0.024 0.000 1.227 5 L HN 0.410 nan 8.230 nan 0.000 0.415 6 V N 6.951 126.872 119.914 0.012 0.000 2.334 6 V HA 0.564 4.691 4.120 0.012 0.000 0.281 6 V C 0.037 176.149 176.094 0.030 0.000 1.016 6 V CA -0.332 61.990 62.300 0.036 0.000 0.832 6 V CB 1.030 32.870 31.823 0.029 0.000 0.999 6 V HN 0.708 nan 8.190 nan 0.000 0.439 7 L N 3.868 125.104 121.223 0.023 0.000 2.341 7 L HA 0.640 4.987 4.340 0.012 0.000 0.254 7 L C -0.788 175.957 176.870 -0.209 0.000 1.040 7 L CA -1.222 53.551 54.840 -0.113 0.000 0.837 7 L CB 2.120 44.066 42.059 -0.188 0.000 1.425 7 L HN 0.660 nan 8.230 nan 0.000 0.414 8 Y N -1.569 118.571 120.300 -0.265 0.000 2.326 8 Y HA 0.363 4.920 4.550 0.012 0.000 0.333 8 Y C -0.317 175.431 175.900 -0.254 0.000 1.240 8 Y CA -1.543 56.195 58.100 -0.603 0.000 1.365 8 Y CB -0.271 37.928 38.460 -0.435 0.000 1.289 8 Y HN 0.308 nan 8.280 nan 0.000 0.548 9 D N 1.646 122.065 120.400 0.031 0.000 2.325 9 D HA 0.291 4.938 4.640 0.012 0.000 0.251 9 D C 0.601 176.971 176.300 0.117 0.000 1.196 9 D CA 0.228 54.270 54.000 0.071 0.000 0.866 9 D CB 1.604 42.416 40.800 0.018 0.000 1.101 9 D HN 0.838 nan 8.370 nan 0.000 0.476 10 A N 2.757 125.679 122.820 0.171 0.000 2.167 10 A HA 0.276 4.603 4.320 0.012 0.000 0.214 10 A C 1.543 179.174 177.584 0.078 0.000 1.151 10 A CA 0.998 53.122 52.037 0.146 0.000 0.735 10 A CB -0.478 18.636 19.000 0.190 0.000 0.802 10 A HN 0.753 nan 8.150 nan 0.000 0.467 11 G N 0.132 108.939 108.800 0.011 0.000 2.611 11 G HA2 -0.426 3.541 3.960 0.012 0.000 0.301 11 G HA3 -0.426 3.541 3.960 0.012 0.000 0.301 11 G C 1.214 176.035 174.900 -0.132 0.000 1.233 11 G CA 0.625 45.682 45.100 -0.071 0.000 0.993 11 G HN 0.355 nan 8.290 nan 0.000 0.553 12 K N 0.341 120.578 120.400 -0.271 0.000 2.160 12 K HA -0.175 4.152 4.320 0.012 0.000 0.206 12 K C 2.203 178.671 176.600 -0.220 0.000 1.047 12 K CA 2.142 58.268 56.287 -0.269 0.000 0.930 12 K CB -0.449 31.848 32.500 -0.339 0.000 0.720 12 K HN 0.704 nan 8.250 nan 0.000 0.450 13 H N -0.811 118.239 119.070 -0.033 0.000 2.521 13 H HA -0.024 4.539 4.556 0.012 0.000 0.286 13 H C 1.728 177.040 175.328 -0.026 0.000 1.034 13 H CA 1.051 57.075 56.048 -0.039 0.000 1.278 13 H CB 0.079 29.803 29.762 -0.063 0.000 1.386 13 H HN 0.263 nan 8.280 nan 0.000 0.567 14 A N 0.797 123.655 122.820 0.064 0.000 1.984 14 A HA 0.249 4.577 4.320 0.012 0.000 0.214 14 A C 2.587 180.177 177.584 0.010 0.000 1.173 14 A CA 0.773 52.836 52.037 0.044 0.000 0.673 14 A CB -0.311 18.720 19.000 0.052 0.000 0.830 14 A HN 0.355 nan 8.150 nan 0.000 0.453 15 A N 0.179 122.995 122.820 -0.006 0.000 2.015 15 A HA -0.138 4.189 4.320 0.012 0.000 0.219 15 A C 1.616 179.193 177.584 -0.011 0.000 1.163 15 A CA 1.767 53.796 52.037 -0.013 0.000 0.646 15 A CB -0.407 18.578 19.000 -0.025 0.000 0.806 15 A HN 0.411 nan 8.150 nan 0.000 0.448 16 D N -0.086 120.312 120.400 -0.003 0.000 2.183 16 D HA 0.004 4.651 4.640 0.012 0.000 0.203 16 D C 0.100 176.397 176.300 -0.006 0.000 0.969 16 D CA 0.886 54.889 54.000 0.004 0.000 0.842 16 D CB 0.144 40.965 40.800 0.034 0.000 0.957 16 D HN 0.400 nan 8.370 nan 0.000 0.484 17 E N 0.063 120.256 120.200 -0.012 0.000 2.274 17 E HA 0.087 4.445 4.350 0.012 0.000 0.269 17 E C 0.291 176.847 176.600 -0.073 0.000 0.891 17 E CA -0.215 56.159 56.400 -0.043 0.000 0.784 17 E CB 2.377 32.051 29.700 -0.044 0.000 1.225 17 E HN -0.150 nan 8.360 nan 0.000 0.412 18 E N 2.984 123.125 120.200 -0.100 0.000 2.112 18 E HA -0.100 4.257 4.350 0.012 0.000 0.190 18 E C 1.482 177.879 176.600 -0.339 0.000 0.979 18 E CA 1.224 57.540 56.400 -0.140 0.000 0.814 18 E CB 0.197 29.846 29.700 -0.086 0.000 0.762 18 E HN 0.366 nan 8.360 nan 0.000 0.460 19 K N 0.191 120.360 120.400 -0.385 0.000 2.574 19 K HA -0.071 4.256 4.320 0.012 0.000 0.193 19 K C 0.242 176.443 176.600 -0.665 0.000 1.035 19 K CA 0.051 55.931 56.287 -0.678 0.000 0.982 19 K CB -0.230 32.076 32.500 -0.324 0.000 0.795 19 K HN 0.135 nan 8.250 nan 0.000 0.491 20 L N 2.337 123.341 121.223 -0.366 0.000 2.376 20 L HA 0.063 4.410 4.340 0.012 0.000 0.250 20 L C 0.134 176.927 176.870 -0.129 0.000 1.335 20 L CA 0.147 54.885 54.840 -0.170 0.000 1.214 20 L CB -0.404 41.630 42.059 -0.042 0.000 1.395 20 L HN 0.121 nan 8.230 nan 0.000 0.424 21 Y N 1.535 121.846 120.300 0.018 0.000 2.242 21 Y HA -0.063 4.494 4.550 0.012 0.000 0.291 21 Y C 2.093 177.995 175.900 0.004 0.000 1.137 21 Y CA 0.767 58.876 58.100 0.015 0.000 1.181 21 Y CB -0.075 38.393 38.460 0.013 0.000 0.989 21 Y HN 0.611 nan 8.280 nan 0.000 0.527 22 G N -0.106 108.777 108.800 0.137 0.000 3.397 22 G HA2 0.215 4.182 3.960 0.012 0.000 0.248 22 G HA3 0.215 4.182 3.960 0.012 0.000 0.248 22 G C -0.205 174.544 174.900 -0.252 0.000 1.284 22 G CA 0.117 45.207 45.100 -0.017 0.000 1.570 22 G HN 0.388 nan 8.290 nan 0.000 0.587 23 C N -2.270 116.979 119.300 -0.085 0.000 2.971 23 C HA 0.760 5.227 4.460 0.012 0.000 0.310 23 C C 1.877 176.863 174.990 -0.007 0.000 1.285 23 C CA 0.127 59.108 59.018 -0.061 0.000 1.593 23 C CB 1.423 29.273 27.740 0.182 0.000 2.076 23 C HN 0.328 nan 8.230 nan 0.000 0.472 24 T N -1.248 113.310 114.554 0.006 0.000 2.833 24 T HA -0.133 4.224 4.350 0.012 0.000 0.269 24 T C 1.058 175.779 174.700 0.034 0.000 1.054 24 T CA 2.121 64.230 62.100 0.015 0.000 1.135 24 T CB -0.503 68.374 68.868 0.015 0.000 0.869 24 T HN 0.835 nan 8.240 nan 0.000 0.466 25 E N 1.786 122.013 120.200 0.044 0.000 2.077 25 E HA -0.028 4.329 4.350 0.012 0.000 0.193 25 E C 2.125 178.756 176.600 0.051 0.000 0.989 25 E CA 1.151 57.576 56.400 0.042 0.000 0.800 25 E CB -0.168 29.555 29.700 0.038 0.000 0.746 25 E HN 0.514 nan 8.360 nan 0.000 0.452 26 N N 0.055 118.793 118.700 0.063 0.000 2.325 26 N HA 0.048 4.795 4.740 0.012 0.000 0.182 26 N C -0.457 175.127 175.510 0.124 0.000 1.088 26 N CA 0.226 53.330 53.050 0.090 0.000 0.879 26 N CB 0.445 38.981 38.487 0.081 0.000 0.983 26 N HN 0.040 nan 8.380 nan 0.000 0.471 27 K N 0.933 121.389 120.400 0.094 0.000 3.077 27 K HA -0.175 4.152 4.320 0.012 0.000 0.264 27 K C -0.144 176.520 176.600 0.106 0.000 1.008 27 K CA 0.168 56.507 56.287 0.087 0.000 0.740 27 K CB -1.872 30.678 32.500 0.084 0.000 1.273 27 K HN 0.203 nan 8.250 nan 0.000 0.477 28 L N -2.494 118.807 121.223 0.130 0.000 4.312 28 L HA -0.347 4.000 4.340 0.012 0.000 0.427 28 L C 1.111 177.989 176.870 0.015 0.000 1.149 28 L CA 1.021 55.925 54.840 0.106 0.000 0.978 28 L CB -2.008 40.076 42.059 0.041 0.000 1.963 28 L HN 0.835 nan 8.230 nan 0.000 0.970 29 G N 0.377 109.263 108.800 0.143 0.000 2.203 29 G HA2 -0.339 3.628 3.960 0.012 0.000 0.263 29 G HA3 -0.339 3.628 3.960 0.012 0.000 0.263 29 G C 0.580 175.507 174.900 0.045 0.000 1.012 29 G CA 0.651 45.809 45.100 0.097 0.000 0.749 29 G HN 0.886 nan 8.290 nan 0.000 0.512 30 I N -3.502 117.126 120.570 0.096 0.000 3.956 30 I HA 0.663 4.840 4.170 0.012 0.000 0.333 30 I C 2.156 178.447 176.117 0.289 0.000 1.302 30 I CA 0.683 62.111 61.300 0.212 0.000 1.122 30 I CB -0.057 38.095 38.000 0.254 0.000 1.013 30 I HN 0.103 nan 8.210 nan 0.000 0.405 31 A N 2.804 125.737 122.820 0.189 0.000 1.873 31 A HA -0.253 4.074 4.320 0.012 0.000 0.218 31 A C 2.008 179.682 177.584 0.150 0.000 1.193 31 A CA 2.550 54.678 52.037 0.152 0.000 0.629 31 A CB -1.187 17.878 19.000 0.108 0.000 0.826 31 A HN 0.668 nan 8.150 nan 0.000 0.447 32 N N -2.283 116.511 118.700 0.158 0.000 2.250 32 N HA -0.151 4.596 4.740 0.012 0.000 0.181 32 N C 1.558 177.170 175.510 0.171 0.000 1.017 32 N CA 1.088 54.217 53.050 0.132 0.000 0.866 32 N CB -0.242 38.313 38.487 0.113 0.000 0.985 32 N HN 0.723 nan 8.380 nan 0.000 0.429 33 W N 2.321 123.647 121.300 0.043 0.000 2.318 33 W HA -0.117 4.550 4.660 0.012 0.000 0.313 33 W C 1.627 178.185 176.519 0.065 0.000 1.221 33 W CA 1.263 58.640 57.345 0.052 0.000 1.266 33 W CB -0.475 29.026 29.460 0.068 0.000 1.150 33 W HN -0.028 nan 8.180 nan 0.000 0.496 34 L N 0.341 121.647 121.223 0.139 0.000 2.056 34 L HA -0.205 4.142 4.340 0.012 0.000 0.207 34 L C 2.651 179.464 176.870 -0.094 0.000 1.078 34 L CA 1.843 56.670 54.840 -0.022 0.000 0.749 34 L CB -1.003 41.159 42.059 0.172 0.000 0.901 34 L HN -0.045 nan 8.230 nan 0.000 0.433 35 K N 0.082 120.466 120.400 -0.025 0.000 2.057 35 K HA -0.215 4.112 4.320 0.012 0.000 0.207 35 K C 1.732 178.263 176.600 -0.116 0.000 1.049 35 K CA 1.606 57.861 56.287 -0.054 0.000 0.931 35 K CB -0.019 32.478 32.500 -0.005 0.000 0.714 35 K HN 0.254 nan 8.250 nan 0.000 0.440 36 D N 0.739 121.074 120.400 -0.109 0.000 2.158 36 D HA -0.182 4.465 4.640 0.012 0.000 0.197 36 D C 1.461 177.619 176.300 -0.238 0.000 0.995 36 D CA 1.327 55.247 54.000 -0.134 0.000 0.846 36 D CB 0.068 40.817 40.800 -0.086 0.000 0.941 36 D HN 0.420 nan 8.370 nan 0.000 0.456 37 Q N -0.871 118.700 119.800 -0.382 0.000 2.403 37 Q HA 0.214 4.561 4.340 0.012 0.000 0.203 37 Q C 1.066 176.644 176.000 -0.703 0.000 0.932 37 Q CA 0.356 55.815 55.803 -0.572 0.000 0.945 37 Q CB 0.802 29.061 28.738 -0.799 0.000 1.045 37 Q HN 0.289 nan 8.270 nan 0.000 0.511 38 G N 1.086 109.611 108.800 -0.458 0.000 2.148 38 G HA2 -0.236 3.731 3.960 0.012 0.000 0.254 38 G HA3 -0.236 3.731 3.960 0.012 0.000 0.254 38 G C -0.086 174.603 174.900 -0.352 0.000 0.981 38 G CA -0.042 44.845 45.100 -0.356 0.000 0.670 38 G HN 0.395 nan 8.290 nan 0.000 0.528 39 H N 0.363 119.300 119.070 -0.221 0.000 2.551 39 H HA 0.481 5.044 4.556 0.012 0.000 0.358 39 H C 0.381 175.664 175.328 -0.073 0.000 1.151 39 H CA 0.142 56.091 56.048 -0.166 0.000 1.374 39 H CB 1.142 30.760 29.762 -0.240 0.000 1.473 39 H HN 0.503 nan 8.280 nan 0.000 0.574 40 E N 1.917 122.186 120.200 0.115 0.000 2.156 40 E HA 0.277 4.634 4.350 0.012 0.000 0.279 40 E C -1.219 175.421 176.600 0.067 0.000 0.965 40 E CA -0.919 55.520 56.400 0.066 0.000 0.789 40 E CB 0.874 30.604 29.700 0.050 0.000 1.098 40 E HN 0.209 nan 8.360 nan 0.000 0.397 41 L N 6.019 127.270 121.223 0.046 0.000 2.305 41 L HA 0.436 4.783 4.340 0.012 0.000 0.284 41 L C -1.484 175.372 176.870 -0.022 0.000 1.013 41 L CA -0.494 54.367 54.840 0.036 0.000 0.819 41 L CB 1.156 43.256 42.059 0.068 0.000 1.227 41 L HN 0.520 nan 8.230 nan 0.000 0.417 42 I N 4.353 124.882 120.570 -0.069 0.000 2.339 42 I HA 0.441 4.618 4.170 0.012 0.000 0.290 42 I C -0.001 176.070 176.117 -0.077 0.000 0.994 42 I CA 0.147 61.352 61.300 -0.158 0.000 1.191 42 I CB 1.720 39.479 38.000 -0.401 0.000 1.343 42 I HN 0.567 nan 8.210 nan 0.000 0.458 43 T N 4.230 118.756 114.554 -0.046 0.000 2.779 43 T HA 0.657 5.014 4.350 0.012 0.000 0.280 43 T C -0.179 174.521 174.700 0.001 0.000 0.987 43 T CA -0.607 61.489 62.100 -0.008 0.000 0.966 43 T CB 1.394 70.269 68.868 0.013 0.000 0.933 43 T HN 0.616 nan 8.240 nan 0.000 0.442 44 T N 0.227 114.793 114.554 0.020 0.000 2.889 44 T HA 0.483 4.840 4.350 0.012 0.000 0.315 44 T C 0.643 175.385 174.700 0.070 0.000 1.291 44 T CA -0.375 61.752 62.100 0.046 0.000 1.028 44 T CB 1.395 70.301 68.868 0.063 0.000 1.235 44 T HN 0.500 nan 8.240 nan 0.000 0.491 45 S N 1.293 117.046 115.700 0.088 0.000 2.523 45 S HA 0.227 4.704 4.470 0.012 0.000 0.217 45 S C 0.261 175.017 174.600 0.260 0.000 0.996 45 S CA -0.077 58.218 58.200 0.160 0.000 0.921 45 S CB 0.029 63.234 63.200 0.008 0.000 0.829 45 S HN 0.659 nan 8.310 nan 0.000 0.495 46 D N 2.987 123.477 120.400 0.149 0.000 2.435 46 D HA 0.210 4.857 4.640 0.012 0.000 0.230 46 D C 0.885 177.246 176.300 0.101 0.000 1.215 46 D CA 0.042 54.115 54.000 0.123 0.000 0.947 46 D CB 0.430 41.287 40.800 0.094 0.000 1.048 46 D HN 0.608 nan 8.370 nan 0.000 0.512 47 K N 1.422 121.873 120.400 0.085 0.000 2.440 47 K HA 0.215 4.542 4.320 0.012 0.000 0.207 47 K C -0.131 176.495 176.600 0.044 0.000 1.112 47 K CA -0.362 55.947 56.287 0.036 0.000 1.036 47 K CB 0.709 33.178 32.500 -0.051 0.000 0.935 47 K HN 0.048 nan 8.250 nan 0.000 0.564 48 E N 1.305 121.539 120.200 0.056 0.000 2.212 48 E HA 0.471 4.828 4.350 0.012 0.000 0.268 48 E C -0.068 176.563 176.600 0.051 0.000 0.902 48 E CA -0.343 56.095 56.400 0.063 0.000 0.779 48 E CB 1.843 31.581 29.700 0.064 0.000 1.172 48 E HN 0.374 nan 8.360 nan 0.000 0.409 49 G N 0.515 109.340 108.800 0.042 0.000 2.719 49 G HA2 -0.118 3.849 3.960 0.012 0.000 0.686 49 G HA3 -0.118 3.849 3.960 0.012 0.000 0.686 49 G C 0.666 175.582 174.900 0.028 0.000 1.201 49 G CA -0.360 44.758 45.100 0.030 0.000 0.768 49 G HN 0.597 nan 8.290 nan 0.000 0.629 50 G N 0.813 109.625 108.800 0.019 0.000 2.471 50 G HA2 -0.124 3.843 3.960 0.012 0.000 0.219 50 G HA3 -0.124 3.843 3.960 0.012 0.000 0.219 50 G C 1.679 176.588 174.900 0.014 0.000 1.125 50 G CA 1.473 46.582 45.100 0.015 0.000 0.775 50 G HN 1.341 nan 8.290 nan 0.000 0.548 51 N N 1.655 120.365 118.700 0.016 0.000 2.289 51 N HA -0.112 4.635 4.740 0.012 0.000 0.184 51 N C 1.411 176.934 175.510 0.022 0.000 1.016 51 N CA 1.039 54.098 53.050 0.016 0.000 0.872 51 N CB -0.876 37.622 38.487 0.019 0.000 0.973 51 N HN 0.337 nan 8.380 nan 0.000 0.433 52 S N 0.106 115.825 115.700 0.033 0.000 2.558 52 S HA 0.055 4.532 4.470 0.012 0.000 0.287 52 S C 1.714 176.349 174.600 0.059 0.000 1.321 52 S CA -0.380 57.849 58.200 0.050 0.000 1.048 52 S CB 0.972 64.206 63.200 0.057 0.000 0.844 52 S HN 0.035 nan 8.310 nan 0.000 0.512 53 V N 2.843 122.809 119.914 0.088 0.000 2.324 53 V HA -0.196 3.931 4.120 0.012 0.000 0.250 53 V C 2.368 178.582 176.094 0.200 0.000 1.060 53 V CA 2.101 64.492 62.300 0.152 0.000 1.042 53 V CB -1.298 30.623 31.823 0.164 0.000 0.650 53 V HN 0.871 nan 8.190 nan 0.000 0.450 54 L N 0.728 122.031 121.223 0.134 0.000 1.970 54 L HA -0.215 4.132 4.340 0.012 0.000 0.212 54 L C 2.205 179.136 176.870 0.100 0.000 1.071 54 L CA 2.252 57.163 54.840 0.118 0.000 0.751 54 L CB -1.154 40.950 42.059 0.075 0.000 0.889 54 L HN 0.339 nan 8.230 nan 0.000 0.432 55 D N -0.861 119.577 120.400 0.063 0.000 2.149 55 D HA -0.223 4.424 4.640 0.012 0.000 0.198 55 D C 2.136 178.437 176.300 0.002 0.000 0.990 55 D CA 1.454 55.475 54.000 0.035 0.000 0.839 55 D CB -0.086 40.729 40.800 0.025 0.000 0.948 55 D HN 0.596 nan 8.370 nan 0.000 0.460 56 Q N -0.390 119.389 119.800 -0.035 0.000 2.170 56 Q HA -0.132 4.215 4.340 0.012 0.000 0.203 56 Q C 1.484 177.306 176.000 -0.297 0.000 0.976 56 Q CA 0.930 56.628 55.803 -0.176 0.000 0.858 56 Q CB 0.030 28.612 28.738 -0.259 0.000 0.907 56 Q HN 0.534 nan 8.270 nan 0.000 0.433 57 H N -1.109 117.979 119.070 0.029 0.000 2.586 57 H HA 0.166 4.729 4.556 0.012 0.000 0.273 57 H C 1.701 177.047 175.328 0.030 0.000 0.997 57 H CA 0.030 56.096 56.048 0.031 0.000 1.177 57 H CB 0.563 30.345 29.762 0.033 0.000 1.471 57 H HN 0.211 nan 8.280 nan 0.000 0.538 58 I N 1.582 122.213 120.570 0.101 0.000 2.286 58 I HA -0.145 4.032 4.170 0.012 0.000 0.248 58 I C -0.658 175.493 176.117 0.058 0.000 1.115 58 I CA 0.860 62.204 61.300 0.073 0.000 1.392 58 I CB -0.607 37.425 38.000 0.053 0.000 1.065 58 I HN 0.128 nan 8.210 nan 0.000 0.418 59 P HA -0.142 nan 4.420 nan 0.000 0.220 59 P C 0.259 177.588 177.300 0.047 0.000 1.148 59 P CA 1.381 64.503 63.100 0.037 0.000 0.803 59 P CB -0.115 31.597 31.700 0.020 0.000 0.782 60 D N -2.285 118.152 120.400 0.062 0.000 2.571 60 D HA 0.205 4.852 4.640 0.012 0.000 0.239 60 D C 0.005 176.356 176.300 0.086 0.000 1.267 60 D CA -0.584 53.459 54.000 0.071 0.000 0.823 60 D CB -0.459 40.383 40.800 0.071 0.000 1.056 60 D HN -0.073 nan 8.370 nan 0.000 0.494 61 A N 0.521 123.390 122.820 0.081 0.000 2.362 61 A HA 0.260 4.587 4.320 0.012 0.000 0.276 61 A C 0.827 178.448 177.584 0.062 0.000 1.153 61 A CA -0.386 51.696 52.037 0.074 0.000 0.813 61 A CB 0.602 19.641 19.000 0.064 0.000 1.081 61 A HN 0.044 nan 8.150 nan 0.000 0.507 62 D N 1.466 121.911 120.400 0.075 0.000 2.183 62 D HA 0.080 4.727 4.640 0.012 0.000 0.205 62 D C 0.168 176.452 176.300 -0.028 0.000 0.962 62 D CA 1.477 55.526 54.000 0.082 0.000 0.849 62 D CB 0.245 41.152 40.800 0.179 0.000 0.978 62 D HN 0.583 nan 8.370 nan 0.000 0.488 63 I N 0.769 121.309 120.570 -0.050 0.000 2.647 63 I HA 0.329 4.506 4.170 0.012 0.000 0.295 63 I C -0.754 175.320 176.117 -0.072 0.000 1.078 63 I CA -0.660 60.552 61.300 -0.147 0.000 1.048 63 I CB 3.011 40.885 38.000 -0.211 0.000 1.239 63 I HN -0.297 nan 8.210 nan 0.000 0.421 64 I N 6.093 126.612 120.570 -0.085 0.000 2.436 64 I HA 0.470 4.647 4.170 0.012 0.000 0.289 64 I C -0.686 175.398 176.117 -0.055 0.000 1.010 64 I CA -0.486 60.788 61.300 -0.043 0.000 1.098 64 I CB 1.869 39.855 38.000 -0.023 0.000 1.266 64 I HN 0.325 nan 8.210 nan 0.000 0.434 65 I N 5.474 126.025 120.570 -0.031 0.000 2.377 65 I HA 0.456 4.633 4.170 0.012 0.000 0.293 65 I C 0.268 176.377 176.117 -0.014 0.000 0.987 65 I CA -0.286 60.996 61.300 -0.029 0.000 1.185 65 I CB 1.928 39.919 38.000 -0.015 0.000 1.341 65 I HN 0.593 nan 8.210 nan 0.000 0.455 66 T N 0.687 115.237 114.554 -0.008 0.000 2.901 66 T HA 0.624 4.981 4.350 0.012 0.000 0.293 66 T C -0.513 174.154 174.700 -0.055 0.000 1.084 66 T CA -0.790 61.305 62.100 -0.008 0.000 1.008 66 T CB 2.178 71.117 68.868 0.118 0.000 1.170 66 T HN 0.556 nan 8.240 nan 0.000 0.509 67 T N 1.188 115.661 114.554 -0.135 0.000 2.886 67 T HA 0.557 4.914 4.350 0.012 0.000 0.292 67 T C -2.167 172.348 174.700 -0.308 0.000 1.012 67 T CA -2.104 59.907 62.100 -0.148 0.000 0.982 67 T CB 1.791 70.635 68.868 -0.040 0.000 1.018 67 T HN 0.436 nan 8.240 nan 0.000 0.451 68 P HA 0.103 nan 4.420 nan 0.000 0.234 68 P C 0.803 177.789 177.300 -0.522 0.000 1.167 68 P CA 0.571 63.359 63.100 -0.520 0.000 0.763 68 P CB -0.150 31.255 31.700 -0.492 0.000 0.835 69 F N -1.667 118.284 119.950 0.001 0.000 2.776 69 F HA 0.144 4.678 4.527 0.011 0.000 0.300 69 F C 1.136 177.084 175.800 0.247 0.000 1.116 69 F CA 0.369 58.450 58.000 0.136 0.000 1.375 69 F CB -0.248 38.856 39.000 0.174 0.000 1.109 69 F HN 0.023 nan 8.300 nan 0.000 0.585 70 H N -0.111 118.996 119.070 0.061 0.000 2.927 70 H HA 0.233 4.796 4.556 0.012 0.000 0.213 70 H C -2.939 172.270 175.328 -0.198 0.000 1.363 70 H CA -2.060 53.996 56.048 0.013 0.000 1.369 70 H CB 0.570 30.390 29.762 0.096 0.000 2.040 70 H HN -0.238 nan 8.280 nan 0.000 0.544 71 P HA 0.241 nan 4.420 nan 0.000 0.282 71 P C -0.193 176.619 177.300 -0.813 0.000 1.262 71 P CA -0.286 62.379 63.100 -0.726 0.000 0.773 71 P CB 1.217 32.366 31.700 -0.918 0.000 0.879 72 A N 4.759 127.299 122.820 -0.467 0.000 2.444 72 A HA 0.158 4.485 4.320 0.012 0.000 0.273 72 A C -0.338 177.108 177.584 -0.230 0.000 1.136 72 A CA -0.242 51.609 52.037 -0.311 0.000 0.799 72 A CB -0.855 18.088 19.000 -0.094 0.000 1.081 72 A HN 0.473 nan 8.150 nan 0.000 0.509 73 Y N 3.452 123.781 120.300 0.048 0.000 2.637 73 Y HA 0.130 4.686 4.550 0.011 0.000 0.350 73 Y C 0.549 176.476 175.900 0.045 0.000 1.069 73 Y CA -0.512 57.629 58.100 0.069 0.000 1.397 73 Y CB 0.245 38.724 38.460 0.032 0.000 1.163 73 Y HN 0.430 nan 8.280 nan 0.000 0.527 74 I N 4.820 125.482 120.570 0.153 0.000 2.227 74 I HA 0.034 4.211 4.170 0.012 0.000 0.297 74 I C 0.754 176.911 176.117 0.066 0.000 1.173 74 I CA -0.353 60.991 61.300 0.074 0.000 1.356 74 I CB -1.288 36.721 38.000 0.015 0.000 1.485 74 I HN 0.541 nan 8.210 nan 0.000 0.604 75 T N 0.969 115.560 114.554 0.062 0.000 2.847 75 T HA 0.336 4.693 4.350 0.012 0.000 0.279 75 T C 1.326 175.991 174.700 -0.059 0.000 0.984 75 T CA -0.676 61.429 62.100 0.008 0.000 0.988 75 T CB 1.787 70.655 68.868 0.000 0.000 1.040 75 T HN 0.384 nan 8.240 nan 0.000 0.528 76 K N 0.405 120.684 120.400 -0.202 0.000 2.059 76 K HA -0.209 4.118 4.320 0.012 0.000 0.212 76 K C 2.238 178.666 176.600 -0.287 0.000 1.050 76 K CA 2.093 58.064 56.287 -0.527 0.000 0.927 76 K CB -0.258 31.780 32.500 -0.770 0.000 0.714 76 K HN 0.620 nan 8.250 nan 0.000 0.447 77 E N 0.351 120.449 120.200 -0.170 0.000 2.085 77 E HA -0.145 4.212 4.350 0.012 0.000 0.194 77 E C 2.000 178.585 176.600 -0.026 0.000 0.994 77 E CA 1.308 57.658 56.400 -0.083 0.000 0.801 77 E CB -0.033 29.632 29.700 -0.058 0.000 0.743 77 E HN 0.212 nan 8.360 nan 0.000 0.453 78 R N -0.138 120.357 120.500 -0.009 0.000 2.073 78 R HA 0.057 4.404 4.340 0.012 0.000 0.229 78 R C 2.408 178.733 176.300 0.040 0.000 1.120 78 R CA 0.959 57.072 56.100 0.022 0.000 0.967 78 R CB -0.297 30.023 30.300 0.035 0.000 0.862 78 R HN 0.185 nan 8.270 nan 0.000 0.436 79 I N 1.123 121.728 120.570 0.058 0.000 2.163 79 I HA -0.297 3.880 4.170 0.012 0.000 0.243 79 I C 1.536 177.729 176.117 0.127 0.000 1.085 79 I CA 1.304 62.671 61.300 0.113 0.000 1.347 79 I CB -0.320 37.811 38.000 0.219 0.000 1.044 79 I HN 0.104 nan 8.210 nan 0.000 0.408 80 D N 0.965 121.448 120.400 0.138 0.000 2.182 80 D HA -0.170 4.477 4.640 0.012 0.000 0.201 80 D C 2.114 178.455 176.300 0.067 0.000 0.986 80 D CA 1.255 55.327 54.000 0.120 0.000 0.847 80 D CB -0.140 40.717 40.800 0.096 0.000 0.942 80 D HN 0.353 nan 8.370 nan 0.000 0.467 81 K N 0.099 120.528 120.400 0.049 0.000 2.305 81 K HA 0.152 4.479 4.320 0.012 0.000 0.199 81 K C 0.764 177.387 176.600 0.039 0.000 1.047 81 K CA 0.176 56.484 56.287 0.036 0.000 0.976 81 K CB 0.424 32.939 32.500 0.026 0.000 0.765 81 K HN -0.062 nan 8.250 nan 0.000 0.474 82 A N 2.161 125.008 122.820 0.045 0.000 2.915 82 A HA 0.073 4.400 4.320 0.012 0.000 0.292 82 A C 0.658 178.267 177.584 0.042 0.000 1.632 82 A CA -0.125 51.938 52.037 0.043 0.000 1.337 82 A CB 0.048 19.072 19.000 0.040 0.000 1.111 82 A HN 0.012 nan 8.150 nan 0.000 0.569 83 K N 1.163 121.587 120.400 0.041 0.000 2.211 83 K HA -0.067 4.260 4.320 0.012 0.000 0.203 83 K C 0.891 177.517 176.600 0.043 0.000 1.050 83 K CA 1.352 57.662 56.287 0.039 0.000 0.945 83 K CB 0.034 32.556 32.500 0.036 0.000 0.732 83 K HN 0.665 nan 8.250 nan 0.000 0.451 84 K N 0.399 120.829 120.400 0.050 0.000 2.358 84 K HA 0.112 4.439 4.320 0.012 0.000 0.200 84 K C 0.038 176.676 176.600 0.063 0.000 1.030 84 K CA -0.370 55.955 56.287 0.063 0.000 1.097 84 K CB 0.291 32.835 32.500 0.074 0.000 0.862 84 K HN -0.100 nan 8.250 nan 0.000 0.534 85 L N 1.795 123.043 121.223 0.041 0.000 2.477 85 L HA -0.017 4.330 4.340 0.012 0.000 0.272 85 L C 0.395 177.272 176.870 0.012 0.000 1.157 85 L CA 1.042 55.892 54.840 0.017 0.000 0.889 85 L CB 0.492 42.554 42.059 0.005 0.000 1.158 85 L HN -0.014 nan 8.230 nan 0.000 0.473 86 K N 4.309 124.705 120.400 -0.007 0.000 2.474 86 K HA 0.332 4.659 4.320 0.012 0.000 0.204 86 K C -0.951 175.578 176.600 -0.120 0.000 1.220 86 K CA -0.239 56.060 56.287 0.020 0.000 0.966 86 K CB 0.632 33.277 32.500 0.241 0.000 1.049 86 K HN 0.420 nan 8.250 nan 0.000 0.554 87 L N 0.770 121.834 121.223 -0.265 0.000 2.493 87 L HA 0.425 4.772 4.340 0.012 0.000 0.265 87 L C -1.885 174.825 176.870 -0.268 0.000 0.954 87 L CA -0.781 53.836 54.840 -0.371 0.000 0.844 87 L CB 2.336 43.920 42.059 -0.791 0.000 1.302 87 L HN -0.267 nan 8.230 nan 0.000 0.405 88 V N 5.322 125.104 119.914 -0.219 0.000 2.444 88 V HA 0.649 4.776 4.120 0.012 0.000 0.294 88 V C -0.528 175.462 176.094 -0.173 0.000 1.022 88 V CA -0.664 61.536 62.300 -0.166 0.000 0.850 88 V CB 1.894 33.639 31.823 -0.131 0.000 0.992 88 V HN 0.534 nan 8.190 nan 0.000 0.426 89 V N 5.263 125.092 119.914 -0.141 0.000 2.513 89 V HA 0.513 4.640 4.120 0.012 0.000 0.299 89 V C -0.190 175.861 176.094 -0.072 0.000 1.035 89 V CA -0.718 61.509 62.300 -0.123 0.000 0.889 89 V CB 2.113 33.867 31.823 -0.115 0.000 0.988 89 V HN 0.584 nan 8.190 nan 0.000 0.440 90 V N 3.613 123.484 119.914 -0.071 0.000 2.347 90 V HA 0.515 4.642 4.120 0.012 0.000 0.280 90 V C 0.661 176.695 176.094 -0.100 0.000 1.021 90 V CA -0.461 61.811 62.300 -0.047 0.000 0.847 90 V CB 1.452 33.259 31.823 -0.027 0.000 0.990 90 V HN 0.995 nan 8.190 nan 0.000 0.444 91 A N 4.529 127.283 122.820 -0.111 0.000 2.990 91 A HA 0.745 5.072 4.320 0.012 0.000 0.282 91 A C 0.888 178.217 177.584 -0.424 0.000 1.688 91 A CA 0.645 52.604 52.037 -0.130 0.000 1.391 91 A CB -0.749 18.228 19.000 -0.038 0.000 1.112 91 A HN 1.524 nan 8.150 nan 0.000 0.588 92 G N -0.869 107.584 108.800 -0.580 0.000 2.302 92 G HA2 0.348 4.315 3.960 0.012 0.000 0.264 92 G HA3 0.348 4.315 3.960 0.012 0.000 0.264 92 G C -1.397 173.287 174.900 -0.360 0.000 1.335 92 G CA -0.053 44.425 45.100 -1.038 0.000 0.982 92 G HN 0.976 nan 8.290 nan 0.000 0.473 93 V N 0.571 120.350 119.914 -0.225 0.000 2.638 93 V HA 0.883 5.010 4.120 0.012 0.000 0.306 93 V C 0.530 176.597 176.094 -0.045 0.000 1.052 93 V CA 0.589 62.850 62.300 -0.066 0.000 0.885 93 V CB 1.070 32.906 31.823 0.022 0.000 0.999 93 V HN 2.669 nan 8.190 nan 0.000 0.424 94 G N 2.964 111.762 108.800 -0.004 0.000 3.088 94 G HA2 0.231 4.198 3.960 0.012 0.000 0.620 94 G HA3 0.231 4.198 3.960 0.012 0.000 0.620 94 G C -0.263 174.699 174.900 0.103 0.000 1.375 94 G CA -0.091 45.031 45.100 0.037 0.000 1.016 94 G HN 1.386 nan 8.290 nan 0.000 0.590 95 S N 0.203 115.928 115.700 0.041 0.000 2.855 95 S HA 0.278 4.755 4.470 0.012 0.000 0.249 95 S C 0.849 175.379 174.600 -0.116 0.000 1.033 95 S CA 0.652 58.778 58.200 -0.122 0.000 1.038 95 S CB 0.601 63.716 63.200 -0.141 0.000 0.960 95 S HN 0.411 nan 8.310 nan 0.000 0.548 96 D N 2.746 123.195 120.400 0.082 0.000 2.228 96 D HA -0.182 4.465 4.640 0.012 0.000 0.203 96 D C 1.853 178.239 176.300 0.143 0.000 0.988 96 D CA 1.629 55.696 54.000 0.111 0.000 0.864 96 D CB -0.364 40.530 40.800 0.156 0.000 0.928 96 D HN 0.812 nan 8.370 nan 0.000 0.469 97 H N -0.466 118.663 119.070 0.098 0.000 2.547 97 H HA 0.157 4.720 4.556 0.012 0.000 0.266 97 H C 0.356 175.761 175.328 0.127 0.000 0.988 97 H CA 0.085 56.240 56.048 0.179 0.000 1.147 97 H CB -0.236 29.548 29.762 0.036 0.000 1.365 97 H HN 0.157 nan 8.280 nan 0.000 0.589 98 I N 2.271 122.686 120.570 -0.258 0.000 2.354 98 I HA 0.027 4.204 4.170 0.012 0.000 0.292 98 I C 0.110 176.196 176.117 -0.051 0.000 0.989 98 I CA -0.738 60.453 61.300 -0.182 0.000 1.188 98 I CB 1.832 39.651 38.000 -0.302 0.000 1.342 98 I HN -0.104 nan 8.210 nan 0.000 0.457 99 D N 7.197 127.603 120.400 0.010 0.000 2.545 99 D HA 0.098 4.745 4.640 0.012 0.000 0.227 99 D C 1.177 177.515 176.300 0.062 0.000 1.150 99 D CA 0.209 54.242 54.000 0.055 0.000 1.046 99 D CB 0.423 41.268 40.800 0.075 0.000 1.098 99 D HN 0.484 nan 8.370 nan 0.000 0.502 100 L N 1.246 122.485 121.223 0.027 0.000 2.042 100 L HA -0.185 4.162 4.340 0.012 0.000 0.210 100 L C 2.055 178.940 176.870 0.025 0.000 1.076 100 L CA 1.170 56.001 54.840 -0.016 0.000 0.749 100 L CB -0.332 41.735 42.059 0.013 0.000 0.893 100 L HN 0.260 nan 8.230 nan 0.000 0.432 101 D N -0.582 119.904 120.400 0.143 0.000 2.123 101 D HA -0.291 4.356 4.640 0.012 0.000 0.196 101 D C 2.100 178.475 176.300 0.125 0.000 0.992 101 D CA 1.288 55.396 54.000 0.180 0.000 0.833 101 D CB -0.106 40.793 40.800 0.164 0.000 0.954 101 D HN 0.314 nan 8.370 nan 0.000 0.455 102 Y N 0.715 121.021 120.300 0.011 0.000 2.200 102 Y HA -0.047 4.510 4.550 0.012 0.000 0.290 102 Y C 2.032 177.917 175.900 -0.025 0.000 1.137 102 Y CA 1.335 59.433 58.100 -0.004 0.000 1.163 102 Y CB -0.269 38.188 38.460 -0.005 0.000 0.988 102 Y HN 0.058 nan 8.280 nan 0.000 0.518 103 I N 0.259 120.775 120.570 -0.091 0.000 2.179 103 I HA -0.359 3.818 4.170 0.012 0.000 0.242 103 I C 2.561 178.545 176.117 -0.221 0.000 1.088 103 I CA 1.821 63.011 61.300 -0.185 0.000 1.357 103 I CB -0.630 37.290 38.000 -0.133 0.000 1.051 103 I HN 0.360 nan 8.210 nan 0.000 0.409 104 N N 0.713 119.298 118.700 -0.191 0.000 2.120 104 N HA -0.253 4.494 4.740 0.012 0.000 0.188 104 N C 1.979 177.425 175.510 -0.106 0.000 1.024 104 N CA 1.341 54.295 53.050 -0.160 0.000 0.852 104 N CB -0.031 38.385 38.487 -0.118 0.000 1.003 104 N HN 0.373 nan 8.380 nan 0.000 0.424 105 Q N 0.689 120.423 119.800 -0.111 0.000 2.046 105 Q HA -0.098 4.249 4.340 0.012 0.000 0.200 105 Q C 1.799 177.696 176.000 -0.172 0.000 0.975 105 Q CA 2.088 57.831 55.803 -0.101 0.000 0.836 105 Q CB -0.558 28.145 28.738 -0.058 0.000 0.896 105 Q HN 0.586 nan 8.270 nan 0.000 0.428 106 T N -3.249 111.108 114.554 -0.328 0.000 3.035 106 T HA 0.104 4.461 4.350 0.012 0.000 0.268 106 T C 1.359 175.947 174.700 -0.187 0.000 1.109 106 T CA 1.104 63.014 62.100 -0.317 0.000 1.119 106 T CB -0.231 68.323 68.868 -0.524 0.000 0.900 106 T HN 0.504 nan 8.240 nan 0.000 0.503 107 G N 1.342 110.044 108.800 -0.164 0.000 2.143 107 G HA2 -0.266 3.701 3.960 0.012 0.000 0.249 107 G HA3 -0.266 3.701 3.960 0.012 0.000 0.249 107 G C -0.029 174.805 174.900 -0.109 0.000 0.981 107 G CA 0.074 45.106 45.100 -0.113 0.000 0.665 107 G HN 0.663 nan 8.290 nan 0.000 0.528 108 K N 0.538 120.855 120.400 -0.138 0.000 2.448 108 K HA 0.222 4.549 4.320 0.012 0.000 0.278 108 K C 0.581 177.125 176.600 -0.094 0.000 1.009 108 K CA 0.051 56.274 56.287 -0.106 0.000 0.995 108 K CB 0.419 32.852 32.500 -0.112 0.000 0.917 108 K HN -0.022 nan 8.250 nan 0.000 0.481 109 K N 4.353 124.713 120.400 -0.066 0.000 2.502 109 K HA 0.184 4.511 4.320 0.012 0.000 0.244 109 K C -0.261 176.305 176.600 -0.057 0.000 1.249 109 K CA 0.208 56.458 56.287 -0.063 0.000 1.193 109 K CB -0.556 31.918 32.500 -0.044 0.000 1.674 109 K HN 0.446 nan 8.250 nan 0.000 0.302 110 I N 0.658 121.178 120.570 -0.083 0.000 2.389 110 I HA 0.125 4.302 4.170 0.012 0.000 0.288 110 I C 0.204 176.246 176.117 -0.126 0.000 0.999 110 I CA -0.577 60.669 61.300 -0.090 0.000 1.129 110 I CB 1.810 39.758 38.000 -0.087 0.000 1.288 110 I HN 0.038 nan 8.210 nan 0.000 0.444 111 S N 4.664 120.288 115.700 -0.127 0.000 2.584 111 S HA 0.564 5.041 4.470 0.012 0.000 0.273 111 S C -0.221 174.250 174.600 -0.214 0.000 1.311 111 S CA -0.528 57.569 58.200 -0.172 0.000 1.034 111 S CB 1.513 64.622 63.200 -0.153 0.000 0.939 111 S HN 0.342 nan 8.310 nan 0.000 0.513 112 V N 4.273 124.048 119.914 -0.231 0.000 2.525 112 V HA 0.547 4.674 4.120 0.012 0.000 0.299 112 V C -0.920 175.034 176.094 -0.233 0.000 1.034 112 V CA -0.598 61.571 62.300 -0.218 0.000 0.863 112 V CB 1.327 33.038 31.823 -0.186 0.000 0.999 112 V HN 0.644 nan 8.190 nan 0.000 0.423 113 L N 4.512 125.593 121.223 -0.237 0.000 2.388 113 L HA 0.729 5.076 4.340 0.012 0.000 0.264 113 L C -0.187 176.596 176.870 -0.145 0.000 0.998 113 L CA -0.215 54.490 54.840 -0.225 0.000 0.817 113 L CB 2.335 44.192 42.059 -0.337 0.000 1.338 113 L HN 0.874 nan 8.230 nan 0.000 0.414 114 E N 0.689 120.828 120.200 -0.101 0.000 2.378 114 E HA 0.594 4.951 4.350 0.012 0.000 0.265 114 E C -1.386 175.192 176.600 -0.036 0.000 0.932 114 E CA -0.994 55.365 56.400 -0.069 0.000 0.795 114 E CB 2.127 31.794 29.700 -0.054 0.000 1.296 114 E HN 0.164 nan 8.360 nan 0.000 0.438 115 V N 2.177 122.079 119.914 -0.020 0.000 2.162 115 V HA 0.111 4.238 4.120 0.012 0.000 0.255 115 V C -0.068 176.065 176.094 0.065 0.000 1.304 115 V CA -0.298 62.026 62.300 0.039 0.000 1.198 115 V CB -0.310 31.570 31.823 0.096 0.000 1.333 115 V HN 0.656 nan 8.190 nan 0.000 0.493 116 T N 3.019 117.600 114.554 0.046 0.000 2.928 116 T HA 0.369 4.726 4.350 0.012 0.000 0.305 116 T C 1.422 176.167 174.700 0.074 0.000 1.035 116 T CA 1.217 63.350 62.100 0.054 0.000 1.145 116 T CB 0.834 69.726 68.868 0.040 0.000 0.963 116 T HN 1.114 nan 8.240 nan 0.000 0.545 117 G N 2.244 111.095 108.800 0.084 0.000 2.225 117 G HA2 -0.353 3.614 3.960 0.012 0.000 0.254 117 G HA3 -0.353 3.614 3.960 0.012 0.000 0.254 117 G C 1.289 176.255 174.900 0.111 0.000 0.988 117 G CA 0.817 45.969 45.100 0.086 0.000 0.625 117 G HN 0.993 nan 8.290 nan 0.000 0.527 118 S N 1.167 116.964 115.700 0.161 0.000 2.453 118 S HA -0.064 4.413 4.470 0.012 0.000 0.231 118 S C 1.886 176.626 174.600 0.234 0.000 1.005 118 S CA 1.538 59.863 58.200 0.208 0.000 0.949 118 S CB -0.275 63.136 63.200 0.352 0.000 0.774 118 S HN 0.971 nan 8.310 nan 0.000 0.510 119 N N 2.031 120.895 118.700 0.274 0.000 2.325 119 N HA -0.014 4.733 4.740 0.012 0.000 0.182 119 N C 1.712 177.311 175.510 0.148 0.000 1.088 119 N CA 1.008 54.217 53.050 0.265 0.000 0.879 119 N CB -0.547 38.127 38.487 0.311 0.000 0.983 119 N HN 0.513 nan 8.380 nan 0.000 0.471 120 V N -0.731 119.254 119.914 0.118 0.000 2.295 120 V HA -0.139 3.988 4.120 0.012 0.000 0.246 120 V C 2.295 178.431 176.094 0.070 0.000 1.049 120 V CA 1.274 63.630 62.300 0.092 0.000 1.024 120 V CB -1.136 30.739 31.823 0.086 0.000 0.648 120 V HN 0.046 nan 8.190 nan 0.000 0.447 121 V N 1.177 121.124 119.914 0.055 0.000 2.343 121 V HA -0.226 3.901 4.120 0.012 0.000 0.247 121 V C 2.909 179.019 176.094 0.026 0.000 1.051 121 V CA 2.477 64.798 62.300 0.035 0.000 1.036 121 V CB -0.949 30.887 31.823 0.022 0.000 0.654 121 V HN 0.652 nan 8.190 nan 0.000 0.451 122 S N 0.037 115.752 115.700 0.024 0.000 2.359 122 S HA -0.186 4.291 4.470 0.012 0.000 0.224 122 S C 2.004 176.619 174.600 0.024 0.000 1.035 122 S CA 1.683 59.887 58.200 0.007 0.000 1.018 122 S CB -0.338 62.857 63.200 -0.009 0.000 0.876 122 S HN 0.405 nan 8.310 nan 0.000 0.448 123 V N 2.053 121.995 119.914 0.048 0.000 2.358 123 V HA -0.152 3.975 4.120 0.012 0.000 0.246 123 V C 2.678 178.812 176.094 0.068 0.000 1.047 123 V CA 1.539 63.873 62.300 0.056 0.000 1.035 123 V CB -1.324 30.543 31.823 0.074 0.000 0.658 123 V HN 0.536 nan 8.190 nan 0.000 0.452 124 A N -0.103 122.746 122.820 0.049 0.000 1.883 124 A HA -0.273 4.055 4.320 0.012 0.000 0.217 124 A C 2.181 179.771 177.584 0.009 0.000 1.186 124 A CA 2.059 54.113 52.037 0.028 0.000 0.624 124 A CB -0.513 18.501 19.000 0.024 0.000 0.822 124 A HN 0.632 nan 8.150 nan 0.000 0.444 125 E N -1.560 118.646 120.200 0.011 0.000 2.077 125 E HA -0.250 4.107 4.350 0.012 0.000 0.193 125 E C 1.937 178.520 176.600 -0.029 0.000 0.989 125 E CA 1.415 57.806 56.400 -0.015 0.000 0.800 125 E CB -0.319 29.373 29.700 -0.013 0.000 0.746 125 E HN 0.891 nan 8.360 nan 0.000 0.452 126 H N 0.427 119.447 119.070 -0.084 0.000 2.319 126 H HA -0.120 4.443 4.556 0.012 0.000 0.299 126 H C 2.048 177.319 175.328 -0.095 0.000 1.092 126 H CA 1.750 57.738 56.048 -0.100 0.000 1.302 126 H CB 0.019 29.710 29.762 -0.119 0.000 1.373 126 H HN -0.069 nan 8.280 nan 0.000 0.497 127 V N -0.385 119.566 119.914 0.062 0.000 2.255 127 V HA -0.278 3.849 4.120 0.012 0.000 0.247 127 V C 2.497 178.519 176.094 -0.121 0.000 1.051 127 V CA 1.730 64.021 62.300 -0.015 0.000 1.018 127 V CB -0.575 31.246 31.823 -0.004 0.000 0.641 127 V HN 0.347 nan 8.190 nan 0.000 0.445 128 V N -0.469 119.363 119.914 -0.138 0.000 2.343 128 V HA -0.357 3.770 4.120 0.012 0.000 0.247 128 V C 2.322 178.258 176.094 -0.263 0.000 1.051 128 V CA 2.528 64.693 62.300 -0.224 0.000 1.036 128 V CB -0.625 31.068 31.823 -0.216 0.000 0.654 128 V HN 0.572 nan 8.190 nan 0.000 0.451 129 M N -0.091 119.368 119.600 -0.235 0.000 2.080 129 M HA -0.223 4.264 4.480 0.012 0.000 0.260 129 M C 2.181 178.307 176.300 -0.291 0.000 1.068 129 M CA 2.443 57.581 55.300 -0.269 0.000 1.109 129 M CB -0.379 32.047 32.600 -0.289 0.000 1.342 129 M HN 0.405 nan 8.290 nan 0.000 0.405 130 T N 1.059 115.433 114.554 -0.300 0.000 2.746 130 T HA -0.132 4.225 4.350 0.012 0.000 0.267 130 T C 1.735 176.304 174.700 -0.218 0.000 1.039 130 T CA 1.771 63.722 62.100 -0.249 0.000 1.142 130 T CB -0.213 68.526 68.868 -0.215 0.000 0.866 130 T HN 0.459 nan 8.240 nan 0.000 0.444 131 M N 0.441 119.899 119.600 -0.236 0.000 2.065 131 M HA -0.056 4.431 4.480 0.012 0.000 0.259 131 M C 2.254 178.349 176.300 -0.341 0.000 1.069 131 M CA 1.705 56.840 55.300 -0.275 0.000 1.110 131 M CB -0.659 31.772 32.600 -0.281 0.000 1.328 131 M HN 0.194 nan 8.290 nan 0.000 0.405 132 L N -0.672 120.356 121.223 -0.324 0.000 2.017 132 L HA -0.206 4.141 4.340 0.012 0.000 0.208 132 L C 2.476 179.215 176.870 -0.218 0.000 1.073 132 L CA 0.995 55.661 54.840 -0.290 0.000 0.745 132 L CB -0.735 41.167 42.059 -0.263 0.000 0.894 132 L HN 0.117 nan 8.230 nan 0.000 0.432 133 V N 0.119 119.916 119.914 -0.195 0.000 2.282 133 V HA -0.323 3.804 4.120 0.012 0.000 0.249 133 V C 2.374 178.455 176.094 -0.022 0.000 1.057 133 V CA 1.882 64.133 62.300 -0.083 0.000 1.032 133 V CB -0.372 31.392 31.823 -0.098 0.000 0.645 133 V HN 0.327 nan 8.190 nan 0.000 0.447 134 L N -0.805 120.352 121.223 -0.110 0.000 2.005 134 L HA -0.129 4.218 4.340 0.012 0.000 0.207 134 L C 2.478 179.203 176.870 -0.242 0.000 1.072 134 L CA 1.229 56.021 54.840 -0.080 0.000 0.744 134 L CB -0.687 41.336 42.059 -0.061 0.000 0.895 134 L HN 0.169 nan 8.230 nan 0.000 0.433 135 V N -0.040 119.483 119.914 -0.653 0.000 2.332 135 V HA -0.267 3.860 4.120 0.012 0.000 0.248 135 V C 2.291 178.240 176.094 -0.242 0.000 1.055 135 V CA 1.758 63.484 62.300 -0.958 0.000 1.038 135 V CB -0.651 30.552 31.823 -1.033 0.000 0.651 135 V HN 0.428 nan 8.190 nan 0.000 0.450 136 R N -0.210 120.212 120.500 -0.131 0.000 2.317 136 R HA 0.128 4.475 4.340 0.012 0.000 0.208 136 R C 0.800 177.144 176.300 0.073 0.000 0.914 136 R CA 0.215 56.314 56.100 -0.001 0.000 1.060 136 R CB -0.244 30.052 30.300 -0.007 0.000 1.015 136 R HN 0.492 nan 8.270 nan 0.000 0.498 137 N N 0.225 118.986 118.700 0.102 0.000 2.735 137 N HA -0.246 4.501 4.740 0.012 0.000 0.248 137 N C 0.298 175.877 175.510 0.115 0.000 1.083 137 N CA 0.244 53.373 53.050 0.132 0.000 0.703 137 N CB -1.409 37.154 38.487 0.127 0.000 1.005 137 N HN 0.347 nan 8.380 nan 0.000 0.550 138 F N -0.182 119.768 119.950 0.000 0.000 2.134 138 F HA -0.117 4.418 4.527 0.012 0.000 0.299 138 F C 1.892 177.715 175.800 0.039 0.000 1.097 138 F CA 1.839 59.840 58.000 0.002 0.000 1.264 138 F CB -0.261 38.724 39.000 -0.024 0.000 1.001 138 F HN 0.063 nan 8.300 nan 0.000 0.479 139 V N 2.403 122.352 119.914 0.059 0.000 2.233 139 V HA -0.243 3.884 4.120 0.012 0.000 0.247 139 V C -0.266 175.752 176.094 -0.127 0.000 1.050 139 V CA 2.565 64.849 62.300 -0.026 0.000 1.010 139 V CB -2.136 29.764 31.823 0.128 0.000 0.637 139 V HN 0.295 nan 8.190 nan 0.000 0.444 140 P HA -0.097 nan 4.420 nan 0.000 0.223 140 P C 1.496 178.705 177.300 -0.151 0.000 1.151 140 P CA 1.903 64.959 63.100 -0.073 0.000 0.787 140 P CB 0.022 31.713 31.700 -0.016 0.000 0.788 141 A N 0.272 122.966 122.820 -0.210 0.000 1.855 141 A HA -0.223 4.104 4.320 0.012 0.000 0.215 141 A C 2.371 179.769 177.584 -0.310 0.000 1.191 141 A CA 1.919 53.801 52.037 -0.257 0.000 0.613 141 A CB -1.981 16.877 19.000 -0.238 0.000 0.829 141 A HN 0.207 nan 8.150 nan 0.000 0.442 142 H N -0.238 118.463 119.070 -0.615 0.000 2.387 142 H HA -0.113 4.449 4.556 0.011 0.000 0.299 142 H C 1.937 177.111 175.328 -0.256 0.000 1.090 142 H CA 1.981 57.714 56.048 -0.524 0.000 1.332 142 H CB -0.080 29.187 29.762 -0.826 0.000 1.386 142 H HN 0.514 nan 8.280 nan 0.000 0.516 143 E N 0.545 120.578 120.200 -0.279 0.000 2.077 143 E HA -0.197 4.160 4.350 0.012 0.000 0.193 143 E C 2.223 178.708 176.600 -0.191 0.000 0.989 143 E CA 1.579 57.849 56.400 -0.218 0.000 0.800 143 E CB -0.227 29.413 29.700 -0.101 0.000 0.746 143 E HN 0.655 nan 8.360 nan 0.000 0.452 144 Q N -0.382 119.318 119.800 -0.166 0.000 2.077 144 Q HA -0.193 4.154 4.340 0.012 0.000 0.206 144 Q C 2.080 178.033 176.000 -0.078 0.000 0.989 144 Q CA 1.661 57.396 55.803 -0.112 0.000 0.853 144 Q CB -0.221 28.430 28.738 -0.145 0.000 0.907 144 Q HN 0.387 nan 8.270 nan 0.000 0.418 145 I N 0.951 121.438 120.570 -0.138 0.000 2.142 145 I HA -0.261 3.916 4.170 0.012 0.000 0.240 145 I C 2.488 178.591 176.117 -0.024 0.000 1.078 145 I CA 1.341 62.606 61.300 -0.059 0.000 1.343 145 I CB -1.222 36.727 38.000 -0.085 0.000 1.046 145 I HN 0.338 nan 8.210 nan 0.000 0.405 146 I N -1.410 119.050 120.570 -0.182 0.000 2.676 146 I HA -0.128 4.049 4.170 0.012 0.000 0.259 146 I C 1.739 177.814 176.117 -0.069 0.000 1.194 146 I CA 1.472 62.705 61.300 -0.111 0.000 1.473 146 I CB -0.635 37.229 38.000 -0.227 0.000 1.096 146 I HN 0.082 nan 8.210 nan 0.000 0.443 147 N N 0.718 119.376 118.700 -0.070 0.000 2.383 147 N HA -0.060 4.687 4.740 0.012 0.000 0.192 147 N C 0.122 175.653 175.510 0.035 0.000 1.141 147 N CA 0.251 53.255 53.050 -0.077 0.000 0.851 147 N CB -0.574 37.879 38.487 -0.056 0.000 0.976 147 N HN 0.492 nan 8.380 nan 0.000 0.465 148 H N -1.634 117.429 119.070 -0.012 0.000 2.862 148 H HA -0.171 4.391 4.556 0.011 0.000 0.290 148 H C -0.889 174.467 175.328 0.045 0.000 1.211 148 H CA 0.383 56.443 56.048 0.020 0.000 1.140 148 H CB -1.162 28.607 29.762 0.011 0.000 1.341 148 H HN 0.360 nan 8.280 nan 0.000 0.392 149 D N -0.396 120.099 120.400 0.158 0.000 2.442 149 D HA 0.315 4.962 4.640 0.012 0.000 0.254 149 D C 0.007 176.443 176.300 0.226 0.000 1.069 149 D CA -0.237 53.844 54.000 0.136 0.000 1.017 149 D CB 1.552 42.387 40.800 0.059 0.000 1.172 149 D HN 0.273 nan 8.370 nan 0.000 0.561 150 W N 1.697 122.988 121.300 -0.016 0.000 2.783 150 W HA 0.187 4.853 4.660 0.009 0.000 0.304 150 W C -1.717 174.788 176.519 -0.024 0.000 1.056 150 W CA -0.263 57.069 57.345 -0.023 0.000 1.175 150 W CB 0.521 29.968 29.460 -0.022 0.000 1.029 150 W HN 0.424 nan 8.180 nan 0.000 0.331 151 E N 4.188 124.335 120.200 -0.089 0.000 2.432 151 E HA 0.220 4.577 4.350 0.012 0.000 0.272 151 E C -0.081 176.412 176.600 -0.177 0.000 0.937 151 E CA -0.156 56.214 56.400 -0.050 0.000 0.812 151 E CB 1.770 31.467 29.700 -0.004 0.000 1.377 151 E HN 0.130 nan 8.360 nan 0.000 0.399 152 V N 3.283 123.074 119.914 -0.205 0.000 2.343 152 V HA -0.257 3.870 4.120 0.012 0.000 0.247 152 V C 2.265 178.273 176.094 -0.144 0.000 1.051 152 V CA 2.390 64.555 62.300 -0.225 0.000 1.036 152 V CB -0.533 31.191 31.823 -0.166 0.000 0.654 152 V HN 0.754 nan 8.190 nan 0.000 0.451 153 A N 0.122 122.885 122.820 -0.095 0.000 1.940 153 A HA -0.175 4.152 4.320 0.012 0.000 0.219 153 A C 2.402 179.906 177.584 -0.133 0.000 1.176 153 A CA 2.078 54.059 52.037 -0.094 0.000 0.631 153 A CB -0.738 18.224 19.000 -0.064 0.000 0.814 153 A HN 0.606 nan 8.150 nan 0.000 0.446 154 A N -0.694 122.044 122.820 -0.137 0.000 2.019 154 A HA -0.009 4.318 4.320 0.012 0.000 0.219 154 A C 1.878 179.351 177.584 -0.184 0.000 1.164 154 A CA 1.660 53.597 52.037 -0.168 0.000 0.644 154 A CB -0.325 18.600 19.000 -0.125 0.000 0.805 154 A HN 0.430 nan 8.150 nan 0.000 0.449 155 I N -1.157 119.318 120.570 -0.158 0.000 2.729 155 I HA 0.065 4.242 4.170 0.012 0.000 0.256 155 I C 2.800 178.851 176.117 -0.110 0.000 1.115 155 I CA 0.989 62.212 61.300 -0.129 0.000 1.446 155 I CB -1.629 36.283 38.000 -0.146 0.000 1.176 155 I HN 0.276 nan 8.210 nan 0.000 0.446 156 A N 2.206 124.952 122.820 -0.123 0.000 1.978 156 A HA -0.233 4.094 4.320 0.012 0.000 0.220 156 A C 2.220 179.728 177.584 -0.127 0.000 1.170 156 A CA 1.989 53.958 52.037 -0.114 0.000 0.636 156 A CB -0.753 18.184 19.000 -0.105 0.000 0.810 156 A HN 0.592 nan 8.150 nan 0.000 0.448 157 K N -1.373 118.943 120.400 -0.141 0.000 2.281 157 K HA -0.160 4.167 4.320 0.012 0.000 0.203 157 K C 0.293 176.864 176.600 -0.048 0.000 1.046 157 K CA 1.825 58.029 56.287 -0.137 0.000 0.938 157 K CB -0.129 32.228 32.500 -0.237 0.000 0.737 157 K HN 0.242 nan 8.250 nan 0.000 0.458 158 D N 0.070 120.471 120.400 0.002 0.000 2.620 158 D HA 0.296 4.943 4.640 0.012 0.000 0.260 158 D C -1.343 175.110 176.300 0.256 0.000 1.367 158 D CA -0.269 53.869 54.000 0.229 0.000 0.805 158 D CB 1.084 42.111 40.800 0.380 0.000 1.096 158 D HN 0.369 nan 8.370 nan 0.000 0.488 159 A N 0.384 123.214 122.820 0.017 0.000 2.304 159 A HA 0.664 4.991 4.320 0.012 0.000 0.323 159 A C -1.154 176.346 177.584 -0.140 0.000 1.195 159 A CA -0.345 51.718 52.037 0.043 0.000 0.826 159 A CB 0.610 19.605 19.000 -0.008 0.000 1.184 159 A HN 0.130 nan 8.150 nan 0.000 0.496 160 Y N 0.239 120.579 120.300 0.067 0.000 2.633 160 Y HA 0.440 4.998 4.550 0.013 0.000 0.339 160 Y C -0.180 175.696 175.900 -0.039 0.000 1.045 160 Y CA -0.862 57.266 58.100 0.048 0.000 1.098 160 Y CB 1.520 40.057 38.460 0.128 0.000 1.296 160 Y HN 0.607 nan 8.280 nan 0.000 0.494 161 D N 0.733 121.225 120.400 0.152 0.000 2.283 161 D HA 0.181 4.828 4.640 0.012 0.000 0.248 161 D C 0.834 177.143 176.300 0.016 0.000 1.072 161 D CA -0.064 53.976 54.000 0.066 0.000 0.929 161 D CB 1.586 42.431 40.800 0.075 0.000 1.182 161 D HN 0.577 nan 8.370 nan 0.000 0.433 162 I N 0.224 120.772 120.570 -0.036 0.000 2.617 162 I HA -0.098 4.079 4.170 0.012 0.000 0.256 162 I C 1.037 177.162 176.117 0.014 0.000 1.167 162 I CA 0.419 61.663 61.300 -0.093 0.000 1.469 162 I CB 0.214 38.093 38.000 -0.202 0.000 1.098 162 I HN 0.408 nan 8.210 nan 0.000 0.436 163 E N 0.532 120.779 120.200 0.080 0.000 2.481 163 E HA -0.011 4.346 4.350 0.012 0.000 0.263 163 E C 1.042 177.686 176.600 0.073 0.000 0.992 163 E CA 0.931 57.384 56.400 0.088 0.000 0.938 163 E CB 0.242 29.991 29.700 0.082 0.000 0.933 163 E HN 0.487 nan 8.360 nan 0.000 0.453 164 G N 3.384 112.224 108.800 0.066 0.000 2.179 164 G HA2 -0.229 3.738 3.960 0.012 0.000 0.260 164 G HA3 -0.229 3.738 3.960 0.012 0.000 0.260 164 G C -0.122 174.817 174.900 0.065 0.000 0.977 164 G CA 0.395 45.534 45.100 0.064 0.000 0.641 164 G HN 0.445 nan 8.290 nan 0.000 0.533 165 K N 0.905 121.340 120.400 0.058 0.000 2.110 165 K HA 0.589 4.916 4.320 0.012 0.000 0.263 165 K C 0.078 176.706 176.600 0.046 0.000 0.975 165 K CA -0.290 56.035 56.287 0.063 0.000 0.895 165 K CB 1.214 33.746 32.500 0.054 0.000 1.060 165 K HN 0.087 nan 8.250 nan 0.000 0.448 166 T N 2.972 117.554 114.554 0.047 0.000 2.743 166 T HA 0.474 4.831 4.350 0.012 0.000 0.293 166 T C 0.389 175.107 174.700 0.029 0.000 0.945 166 T CA -0.381 61.737 62.100 0.030 0.000 1.030 166 T CB 0.145 69.023 68.868 0.017 0.000 0.912 166 T HN 0.285 nan 8.240 nan 0.000 0.483 167 I N 2.672 123.255 120.570 0.022 0.000 2.436 167 I HA 0.652 4.829 4.170 0.012 0.000 0.289 167 I C -0.038 176.093 176.117 0.023 0.000 1.010 167 I CA -1.068 60.242 61.300 0.017 0.000 1.098 167 I CB 1.726 39.723 38.000 -0.004 0.000 1.266 167 I HN 0.602 nan 8.210 nan 0.000 0.434 168 A N 3.734 126.565 122.820 0.019 0.000 2.343 168 A HA 0.700 5.027 4.320 0.012 0.000 0.316 168 A C -0.410 177.208 177.584 0.056 0.000 1.104 168 A CA -0.547 51.509 52.037 0.032 0.000 0.768 168 A CB 1.635 20.621 19.000 -0.023 0.000 1.213 168 A HN 0.603 nan 8.150 nan 0.000 0.456 169 T N 2.871 117.491 114.554 0.110 0.000 2.767 169 T HA 0.540 4.897 4.350 0.012 0.000 0.284 169 T C -0.331 174.482 174.700 0.188 0.000 0.973 169 T CA -0.307 61.870 62.100 0.130 0.000 0.996 169 T CB -0.227 68.718 68.868 0.128 0.000 0.927 169 T HN 0.418 nan 8.240 nan 0.000 0.456 170 I N 5.091 125.762 120.570 0.168 0.000 2.294 170 I HA 0.479 4.656 4.170 0.012 0.000 0.295 170 I C 0.963 177.218 176.117 0.230 0.000 1.098 170 I CA 0.113 61.556 61.300 0.238 0.000 1.277 170 I CB 0.161 38.261 38.000 0.166 0.000 1.434 170 I HN 0.976 nan 8.210 nan 0.000 0.498 171 G N 4.576 113.540 108.800 0.273 0.000 3.209 171 G HA2 0.114 4.081 3.960 0.012 0.000 0.686 171 G HA3 0.114 4.081 3.960 0.012 0.000 0.686 171 G C -0.285 174.735 174.900 0.199 0.000 1.065 171 G CA -0.331 44.899 45.100 0.216 0.000 0.812 171 G HN 0.889 nan 8.290 nan 0.000 0.573 172 A N 1.647 124.579 122.820 0.185 0.000 2.616 172 A HA 0.796 5.123 4.320 0.012 0.000 0.294 172 A C 1.432 179.063 177.584 0.078 0.000 1.091 172 A CA 1.147 53.244 52.037 0.100 0.000 0.971 172 A CB -0.093 18.870 19.000 -0.062 0.000 1.222 172 A HN 2.194 nan 8.150 nan 0.000 0.521 173 G N -0.203 108.662 108.800 0.108 0.000 2.468 173 G HA2 0.226 4.193 3.960 0.012 0.000 0.264 173 G HA3 0.226 4.193 3.960 0.012 0.000 0.264 173 G C 0.938 175.896 174.900 0.097 0.000 1.460 173 G CA -0.280 44.872 45.100 0.088 0.000 1.060 173 G HN 0.409 nan 8.290 nan 0.000 0.543 174 R N -1.162 119.388 120.500 0.083 0.000 2.094 174 R HA -0.100 4.247 4.340 0.012 0.000 0.239 174 R C 2.586 178.956 176.300 0.118 0.000 1.137 174 R CA 1.653 57.809 56.100 0.094 0.000 0.943 174 R CB -0.452 29.894 30.300 0.076 0.000 0.850 174 R HN 0.473 nan 8.270 nan 0.000 0.433 175 I N -0.345 120.285 120.570 0.100 0.000 2.233 175 I HA -0.122 4.055 4.170 0.012 0.000 0.243 175 I C 2.611 178.778 176.117 0.082 0.000 1.093 175 I CA 1.305 62.657 61.300 0.087 0.000 1.380 175 I CB -0.668 37.380 38.000 0.080 0.000 1.067 175 I HN 0.317 nan 8.210 nan 0.000 0.413 176 G N 0.056 108.912 108.800 0.093 0.000 2.469 176 G HA2 -0.345 3.622 3.960 0.012 0.000 0.219 176 G HA3 -0.345 3.622 3.960 0.012 0.000 0.219 176 G C 1.669 176.613 174.900 0.073 0.000 1.150 176 G CA 0.911 46.062 45.100 0.085 0.000 0.763 176 G HN 0.345 nan 8.290 nan 0.000 0.561 177 Y N 1.227 121.517 120.300 -0.018 0.000 2.200 177 Y HA 0.027 4.585 4.550 0.012 0.000 0.290 177 Y C 3.016 178.905 175.900 -0.019 0.000 1.137 177 Y CA 1.498 59.573 58.100 -0.043 0.000 1.163 177 Y CB -0.075 38.349 38.460 -0.059 0.000 0.988 177 Y HN 0.059 nan 8.280 nan 0.000 0.518 178 R N -0.839 119.688 120.500 0.044 0.000 2.115 178 R HA -0.122 4.225 4.340 0.012 0.000 0.230 178 R C 2.134 178.392 176.300 -0.070 0.000 1.111 178 R CA 1.309 57.399 56.100 -0.017 0.000 0.976 178 R CB -0.538 29.793 30.300 0.052 0.000 0.870 178 R HN 0.262 nan 8.270 nan 0.000 0.445 179 V N 1.690 121.572 119.914 -0.052 0.000 2.261 179 V HA -0.260 3.867 4.120 0.012 0.000 0.246 179 V C 2.361 178.391 176.094 -0.106 0.000 1.047 179 V CA 1.738 64.000 62.300 -0.064 0.000 1.015 179 V CB -0.433 31.369 31.823 -0.035 0.000 0.642 179 V HN 0.291 nan 8.190 nan 0.000 0.446 180 L N -0.402 120.727 121.223 -0.158 0.000 2.042 180 L HA -0.223 4.125 4.340 0.012 0.000 0.210 180 L C 2.597 179.336 176.870 -0.218 0.000 1.076 180 L CA 1.804 56.530 54.840 -0.190 0.000 0.749 180 L CB -0.780 41.124 42.059 -0.258 0.000 0.893 180 L HN 0.408 nan 8.230 nan 0.000 0.432 181 E N 0.116 120.117 120.200 -0.331 0.000 2.097 181 E HA -0.257 4.100 4.350 0.012 0.000 0.196 181 E C 2.317 178.870 176.600 -0.077 0.000 1.000 181 E CA 1.314 57.577 56.400 -0.227 0.000 0.804 181 E CB -0.098 29.471 29.700 -0.220 0.000 0.740 181 E HN 0.411 nan 8.360 nan 0.000 0.454 182 R N 0.110 120.582 120.500 -0.046 0.000 2.189 182 R HA 0.003 4.350 4.340 0.012 0.000 0.218 182 R C 2.128 178.519 176.300 0.153 0.000 1.074 182 R CA 0.530 56.658 56.100 0.047 0.000 0.991 182 R CB 0.050 30.364 30.300 0.024 0.000 0.883 182 R HN 0.161 nan 8.270 nan 0.000 0.457 183 L N -0.334 120.927 121.223 0.064 0.000 2.446 183 L HA -0.026 4.321 4.340 0.012 0.000 0.219 183 L C 1.950 178.942 176.870 0.203 0.000 1.116 183 L CA 0.115 55.027 54.840 0.120 0.000 0.844 183 L CB -0.084 41.952 42.059 -0.038 0.000 0.970 183 L HN -0.015 nan 8.230 nan 0.000 0.457 184 V N 1.263 121.232 119.914 0.092 0.000 2.231 184 V HA -0.230 3.897 4.120 0.012 0.000 0.250 184 V C -0.139 175.991 176.094 0.060 0.000 1.058 184 V CA 2.410 64.741 62.300 0.052 0.000 1.022 184 V CB -1.687 30.136 31.823 0.001 0.000 0.640 184 V HN 0.440 nan 8.190 nan 0.000 0.445 185 P HA -0.048 nan 4.420 nan 0.000 0.245 185 P C 1.141 178.324 177.300 -0.196 0.000 1.212 185 P CA 0.914 63.953 63.100 -0.101 0.000 0.774 185 P CB -0.177 31.410 31.700 -0.188 0.000 0.999 186 F N 0.236 120.164 119.950 -0.037 0.000 2.802 186 F HA 0.108 4.642 4.527 0.011 0.000 0.300 186 F C 1.027 176.812 175.800 -0.026 0.000 1.168 186 F CA 0.236 58.214 58.000 -0.036 0.000 1.433 186 F CB -1.070 37.901 39.000 -0.049 0.000 1.115 186 F HN -0.038 nan 8.300 nan 0.000 0.582 187 N N 0.012 118.774 118.700 0.104 0.000 2.738 187 N HA -0.147 4.600 4.740 0.012 0.000 0.249 187 N C -2.642 172.914 175.510 0.077 0.000 1.047 187 N CA 0.064 53.154 53.050 0.066 0.000 0.707 187 N CB -0.720 37.788 38.487 0.036 0.000 0.937 187 N HN 0.073 nan 8.380 nan 0.000 0.545 188 P HA 0.015 nan 4.420 nan 0.000 0.270 188 P C 0.784 178.112 177.300 0.047 0.000 1.223 188 P CA -0.194 62.941 63.100 0.058 0.000 0.785 188 P CB 0.872 32.598 31.700 0.044 0.000 0.923 189 K N 1.554 121.979 120.400 0.043 0.000 2.032 189 K HA -0.122 4.205 4.320 0.012 0.000 0.209 189 K C 0.523 177.143 176.600 0.033 0.000 1.048 189 K CA 1.725 58.035 56.287 0.037 0.000 0.927 189 K CB -0.204 32.319 32.500 0.037 0.000 0.712 189 K HN 0.686 nan 8.250 nan 0.000 0.441 190 E N -1.196 119.024 120.200 0.033 0.000 2.375 190 E HA 0.309 4.666 4.350 0.012 0.000 0.280 190 E C -1.542 175.080 176.600 0.036 0.000 0.972 190 E CA -0.509 55.911 56.400 0.034 0.000 0.782 190 E CB 1.034 30.751 29.700 0.029 0.000 1.229 190 E HN 0.052 nan 8.360 nan 0.000 0.439 191 L N 4.422 125.673 121.223 0.046 0.000 2.296 191 L HA 0.546 4.893 4.340 0.012 0.000 0.286 191 L C -0.687 176.240 176.870 0.096 0.000 1.023 191 L CA -0.661 54.214 54.840 0.057 0.000 0.812 191 L CB 0.835 42.920 42.059 0.043 0.000 1.223 191 L HN 0.381 nan 8.230 nan 0.000 0.421 192 L N 3.850 125.136 121.223 0.104 0.000 2.354 192 L HA 0.607 4.955 4.340 0.012 0.000 0.269 192 L C -1.038 175.964 176.870 0.220 0.000 1.005 192 L CA -0.980 53.934 54.840 0.122 0.000 0.819 192 L CB 2.005 44.091 42.059 0.044 0.000 1.311 192 L HN 0.473 nan 8.230 nan 0.000 0.423 193 Y N 0.505 120.849 120.300 0.072 0.000 2.524 193 Y HA 0.628 5.184 4.550 0.011 0.000 0.347 193 Y C -1.640 174.351 175.900 0.152 0.000 1.005 193 Y CA -1.319 56.843 58.100 0.104 0.000 1.025 193 Y CB 1.432 39.950 38.460 0.098 0.000 1.275 193 Y HN 0.476 nan 8.280 nan 0.000 0.460 194 Y N 3.529 123.869 120.300 0.067 0.000 2.341 194 Y HA 0.686 5.244 4.550 0.012 0.000 0.338 194 Y C -1.569 174.433 175.900 0.170 0.000 0.965 194 Y CA -0.496 57.605 58.100 0.002 0.000 1.108 194 Y CB 1.325 39.783 38.460 -0.003 0.000 1.180 194 Y HN 0.928 nan 8.280 nan 0.000 0.458 195 D N 3.191 123.382 120.400 -0.350 0.000 2.599 195 D HA 0.084 4.731 4.640 0.012 0.000 0.252 195 D C 0.059 176.233 176.300 -0.210 0.000 1.232 195 D CA -0.463 53.467 54.000 -0.117 0.000 0.819 195 D CB 0.979 41.929 40.800 0.251 0.000 1.401 195 D HN 0.653 nan 8.370 nan 0.000 0.429 196 Y N 0.216 120.381 120.300 -0.225 0.000 2.421 196 Y HA 0.052 4.609 4.550 0.012 0.000 0.292 196 Y C 0.673 176.515 175.900 -0.097 0.000 1.136 196 Y CA 0.315 58.320 58.100 -0.159 0.000 1.255 196 Y CB 0.181 38.596 38.460 -0.075 0.000 0.991 196 Y HN 0.221 nan 8.280 nan 0.000 0.552 197 Q N 1.167 120.732 119.800 -0.393 0.000 2.389 197 Q HA 0.749 5.096 4.340 0.012 0.000 0.277 197 Q C -1.195 174.753 176.000 -0.088 0.000 1.082 197 Q CA -0.970 54.621 55.803 -0.354 0.000 0.810 197 Q CB 2.135 30.511 28.738 -0.602 0.000 1.374 197 Q HN 0.181 nan 8.270 nan 0.000 0.422 198 A N 2.612 125.414 122.820 -0.031 0.000 2.425 198 A HA 0.358 4.685 4.320 0.012 0.000 0.242 198 A C -0.161 177.474 177.584 0.085 0.000 1.077 198 A CA -0.470 51.639 52.037 0.120 0.000 0.781 198 A CB 0.137 19.174 19.000 0.062 0.000 1.020 198 A HN 0.720 nan 8.150 nan 0.000 0.494 199 L N 2.357 123.664 121.223 0.140 0.000 2.417 199 L HA 0.255 4.602 4.340 0.012 0.000 0.268 199 L C -1.772 175.078 176.870 -0.034 0.000 1.158 199 L CA -1.620 53.172 54.840 -0.079 0.000 0.819 199 L CB 0.422 42.311 42.059 -0.284 0.000 1.112 199 L HN 0.490 nan 8.230 nan 0.000 0.458 200 P HA -0.067 nan 4.420 nan 0.000 0.266 200 P C 0.005 177.291 177.300 -0.024 0.000 1.186 200 P CA -0.094 62.971 63.100 -0.058 0.000 0.767 200 P CB 0.472 32.115 31.700 -0.094 0.000 0.820 201 K N 1.882 122.279 120.400 -0.005 0.000 2.009 201 K HA -0.138 4.189 4.320 0.012 0.000 0.210 201 K C 1.385 177.997 176.600 0.020 0.000 1.049 201 K CA 1.766 58.063 56.287 0.017 0.000 0.929 201 K CB -0.828 31.680 32.500 0.012 0.000 0.714 201 K HN 0.438 nan 8.250 nan 0.000 0.440 202 D N 0.257 120.661 120.400 0.006 0.000 2.117 202 D HA -0.118 4.529 4.640 0.012 0.000 0.197 202 D C 1.734 178.052 176.300 0.031 0.000 0.987 202 D CA 1.463 55.472 54.000 0.014 0.000 0.829 202 D CB -0.157 40.644 40.800 0.002 0.000 0.961 202 D HN 0.191 nan 8.370 nan 0.000 0.460 203 A N 0.977 123.794 122.820 -0.004 0.000 1.902 203 A HA -0.204 4.123 4.320 0.012 0.000 0.217 203 A C 2.095 179.765 177.584 0.144 0.000 1.181 203 A CA 1.419 53.459 52.037 0.005 0.000 0.623 203 A CB -0.521 18.324 19.000 -0.258 0.000 0.818 203 A HN 0.172 nan 8.150 nan 0.000 0.443 204 E N -0.297 119.949 120.200 0.076 0.000 2.058 204 E HA -0.234 4.123 4.350 0.012 0.000 0.194 204 E C 1.985 178.653 176.600 0.114 0.000 0.997 204 E CA 1.685 58.152 56.400 0.112 0.000 0.801 204 E CB -0.155 29.618 29.700 0.121 0.000 0.746 204 E HN 0.801 nan 8.360 nan 0.000 0.450 205 E N 0.382 120.634 120.200 0.087 0.000 2.230 205 E HA -0.099 4.258 4.350 0.012 0.000 0.192 205 E C 1.944 178.583 176.600 0.064 0.000 0.987 205 E CA 0.293 56.733 56.400 0.067 0.000 0.841 205 E CB -0.009 29.721 29.700 0.050 0.000 0.783 205 E HN 0.055 nan 8.360 nan 0.000 0.481 206 K N 1.391 121.841 120.400 0.084 0.000 2.152 206 K HA -0.131 4.196 4.320 0.012 0.000 0.206 206 K C 1.852 178.474 176.600 0.037 0.000 1.048 206 K CA 1.572 57.905 56.287 0.076 0.000 0.933 206 K CB 0.176 32.754 32.500 0.129 0.000 0.721 206 K HN 0.183 nan 8.250 nan 0.000 0.447 207 V N -4.236 115.695 119.914 0.027 0.000 3.528 207 V HA 0.370 4.497 4.120 0.012 0.000 0.294 207 V C 0.723 176.819 176.094 0.003 0.000 1.404 207 V CA 0.234 62.508 62.300 -0.043 0.000 1.065 207 V CB 0.143 31.852 31.823 -0.190 0.000 0.904 207 V HN 0.276 nan 8.190 nan 0.000 0.435 208 G N 0.764 109.587 108.800 0.038 0.000 2.249 208 G HA2 -0.086 3.881 3.960 0.012 0.000 0.273 208 G HA3 -0.086 3.881 3.960 0.012 0.000 0.273 208 G C 0.327 175.270 174.900 0.072 0.000 1.036 208 G CA 0.489 45.619 45.100 0.049 0.000 0.824 208 G HN 1.631 nan 8.290 nan 0.000 0.504 209 A N -0.520 122.362 122.820 0.104 0.000 2.302 209 A HA 0.847 5.174 4.320 0.012 0.000 0.285 209 A C 0.602 178.320 177.584 0.222 0.000 1.105 209 A CA 0.193 52.335 52.037 0.175 0.000 0.816 209 A CB 0.675 19.802 19.000 0.211 0.000 1.067 209 A HN 0.986 nan 8.150 nan 0.000 0.489 210 R N 1.241 121.868 120.500 0.211 0.000 2.513 210 R HA 0.420 4.767 4.340 0.012 0.000 0.301 210 R C -0.321 175.960 176.300 -0.033 0.000 0.968 210 R CA -0.607 55.561 56.100 0.113 0.000 0.872 210 R CB 1.053 31.381 30.300 0.048 0.000 1.177 210 R HN 0.868 nan 8.270 nan 0.000 0.444 211 R N 3.297 123.652 120.500 -0.243 0.000 2.442 211 R HA 0.228 4.576 4.340 0.012 0.000 0.291 211 R C -1.128 174.986 176.300 -0.311 0.000 1.069 211 R CA -0.155 55.524 56.100 -0.702 0.000 1.022 211 R CB 0.854 30.751 30.300 -0.672 0.000 0.976 211 R HN 0.354 nan 8.270 nan 0.000 0.443 212 V N 4.777 124.536 119.914 -0.257 0.000 2.448 212 V HA 0.135 4.262 4.120 0.012 0.000 0.295 212 V C 0.388 176.495 176.094 0.022 0.000 1.025 212 V CA -0.465 61.786 62.300 -0.080 0.000 0.859 212 V CB 1.620 33.421 31.823 -0.036 0.000 0.988 212 V HN 0.926 nan 8.190 nan 0.000 0.431 213 E N 2.465 122.684 120.200 0.032 0.000 2.318 213 E HA 0.040 4.397 4.350 0.012 0.000 0.193 213 E C 0.882 177.625 176.600 0.239 0.000 0.998 213 E CA 0.221 56.678 56.400 0.094 0.000 0.859 213 E CB 0.302 30.013 29.700 0.018 0.000 0.812 213 E HN 0.637 nan 8.360 nan 0.000 0.492 214 N N 0.927 119.704 118.700 0.129 0.000 2.419 214 N HA 0.068 4.815 4.740 0.012 0.000 0.277 214 N C 0.431 175.889 175.510 -0.086 0.000 1.006 214 N CA -0.026 53.056 53.050 0.053 0.000 0.923 214 N CB 1.234 39.724 38.487 0.006 0.000 1.140 214 N HN 0.090 nan 8.380 nan 0.000 0.488 215 I N 3.550 123.946 120.570 -0.291 0.000 2.439 215 I HA -0.152 4.025 4.170 0.012 0.000 0.251 215 I C 1.678 177.617 176.117 -0.296 0.000 1.139 215 I CA 1.128 62.099 61.300 -0.548 0.000 1.438 215 I CB 0.282 37.793 38.000 -0.816 0.000 1.085 215 I HN 0.642 nan 8.210 nan 0.000 0.427 216 E N 0.252 120.343 120.200 -0.181 0.000 2.106 216 E HA -0.291 4.066 4.350 0.012 0.000 0.192 216 E C 1.933 178.455 176.600 -0.129 0.000 0.984 216 E CA 1.255 57.578 56.400 -0.128 0.000 0.806 216 E CB -0.078 29.580 29.700 -0.070 0.000 0.750 216 E HN 0.536 nan 8.360 nan 0.000 0.458 217 E N 0.716 120.852 120.200 -0.107 0.000 2.072 217 E HA -0.193 4.164 4.350 0.012 0.000 0.191 217 E C 2.132 178.666 176.600 -0.110 0.000 0.985 217 E CA 0.459 56.808 56.400 -0.086 0.000 0.801 217 E CB 0.045 29.712 29.700 -0.054 0.000 0.750 217 E HN 0.092 nan 8.360 nan 0.000 0.452 218 L N 0.510 121.652 121.223 -0.136 0.000 1.989 218 L HA -0.189 4.158 4.340 0.012 0.000 0.211 218 L C 2.504 179.243 176.870 -0.218 0.000 1.071 218 L CA 2.037 56.790 54.840 -0.146 0.000 0.749 218 L CB -0.551 41.418 42.059 -0.149 0.000 0.890 218 L HN 0.224 nan 8.230 nan 0.000 0.431 219 V N -2.628 117.086 119.914 -0.333 0.000 2.548 219 V HA -0.025 4.102 4.120 0.012 0.000 0.249 219 V C 2.451 178.298 176.094 -0.412 0.000 1.055 219 V CA 1.279 63.234 62.300 -0.575 0.000 1.065 219 V CB -1.703 29.491 31.823 -1.048 0.000 0.681 219 V HN 0.440 nan 8.190 nan 0.000 0.462 220 A N 1.268 123.946 122.820 -0.238 0.000 2.067 220 A HA -0.177 4.150 4.320 0.012 0.000 0.219 220 A C 2.276 179.794 177.584 -0.109 0.000 1.158 220 A CA 1.732 53.686 52.037 -0.137 0.000 0.661 220 A CB -0.473 18.476 19.000 -0.085 0.000 0.801 220 A HN 0.879 nan 8.150 nan 0.000 0.452 221 Q N -1.274 118.458 119.800 -0.113 0.000 2.282 221 Q HA 0.548 4.895 4.340 0.012 0.000 0.206 221 Q C 0.442 176.401 176.000 -0.068 0.000 0.878 221 Q CA 0.368 56.127 55.803 -0.073 0.000 0.944 221 Q CB 0.057 28.761 28.738 -0.056 0.000 1.100 221 Q HN 0.404 nan 8.270 nan 0.000 0.509 222 A N 0.980 123.736 122.820 -0.107 0.000 2.301 222 A HA 0.239 4.566 4.320 0.012 0.000 0.312 222 A C -0.013 177.547 177.584 -0.040 0.000 1.182 222 A CA -0.566 51.425 52.037 -0.076 0.000 0.826 222 A CB 0.711 19.635 19.000 -0.125 0.000 1.134 222 A HN 0.228 nan 8.150 nan 0.000 0.501 223 D N 1.179 121.596 120.400 0.029 0.000 2.213 223 D HA 0.072 4.719 4.640 0.012 0.000 0.205 223 D C 0.130 176.567 176.300 0.229 0.000 0.961 223 D CA 1.522 55.582 54.000 0.099 0.000 0.853 223 D CB 0.269 41.180 40.800 0.185 0.000 0.967 223 D HN 0.551 nan 8.370 nan 0.000 0.496 224 I N 1.067 121.746 120.570 0.182 0.000 2.499 224 I HA 0.202 4.379 4.170 0.012 0.000 0.288 224 I C -0.849 175.326 176.117 0.097 0.000 1.048 224 I CA -0.721 60.704 61.300 0.207 0.000 1.062 224 I CB 3.032 41.110 38.000 0.130 0.000 1.238 224 I HN -0.391 nan 8.210 nan 0.000 0.426 225 V N 4.070 124.060 119.914 0.125 0.000 2.495 225 V HA 0.541 4.668 4.120 0.012 0.000 0.298 225 V C -0.136 176.014 176.094 0.094 0.000 1.031 225 V CA -0.474 61.877 62.300 0.084 0.000 0.871 225 V CB 2.066 33.949 31.823 0.101 0.000 0.988 225 V HN 0.780 nan 8.190 nan 0.000 0.432 226 T N 3.999 118.591 114.554 0.062 0.000 2.848 226 T HA 0.589 4.946 4.350 0.012 0.000 0.285 226 T C -0.945 173.796 174.700 0.069 0.000 0.995 226 T CA -0.367 61.760 62.100 0.045 0.000 0.970 226 T CB 1.381 70.258 68.868 0.015 0.000 0.976 226 T HN 0.357 nan 8.240 nan 0.000 0.441 227 V N 6.780 126.734 119.914 0.068 0.000 2.385 227 V HA 0.462 4.589 4.120 0.012 0.000 0.269 227 V C 0.233 176.372 176.094 0.075 0.000 1.043 227 V CA -0.606 61.745 62.300 0.086 0.000 0.906 227 V CB 0.841 32.721 31.823 0.095 0.000 0.995 227 V HN 0.878 nan 8.190 nan 0.000 0.467 228 N N 4.104 122.858 118.700 0.091 0.000 2.646 228 N HA 0.449 5.196 4.740 0.012 0.000 0.296 228 N C -0.417 175.151 175.510 0.096 0.000 1.886 228 N CA -0.005 53.097 53.050 0.086 0.000 0.855 228 N CB 1.939 40.478 38.487 0.086 0.000 1.336 228 N HN 0.701 nan 8.380 nan 0.000 0.496 229 A N 1.194 124.065 122.820 0.086 0.000 2.380 229 A HA 0.809 5.136 4.320 0.012 0.000 0.315 229 A C -2.498 175.114 177.584 0.045 0.000 1.101 229 A CA -1.361 50.722 52.037 0.077 0.000 0.771 229 A CB 1.355 20.406 19.000 0.084 0.000 1.287 229 A HN -0.042 nan 8.150 nan 0.000 0.436 230 P HA 0.262 nan 4.420 nan 0.000 0.271 230 P C -0.702 176.588 177.300 -0.017 0.000 1.218 230 P CA -0.273 62.854 63.100 0.046 0.000 0.780 230 P CB 0.527 32.277 31.700 0.083 0.000 0.901 231 L N 4.605 125.816 121.223 -0.021 0.000 2.315 231 L HA 0.301 4.648 4.340 0.012 0.000 0.283 231 L C 0.095 176.943 176.870 -0.038 0.000 1.089 231 L CA 0.375 55.163 54.840 -0.086 0.000 0.833 231 L CB -0.889 41.146 42.059 -0.041 0.000 1.170 231 L HN 0.619 nan 8.230 nan 0.000 0.442 232 H N 2.728 121.774 119.070 -0.040 0.000 2.928 232 H HA 0.706 5.269 4.556 0.012 0.000 0.285 232 H C 0.770 176.072 175.328 -0.043 0.000 1.438 232 H CA -0.487 55.532 56.048 -0.048 0.000 1.176 232 H CB 0.241 29.964 29.762 -0.065 0.000 1.864 232 H HN 0.379 nan 8.280 nan 0.000 0.567 233 A N 0.149 123.075 122.820 0.177 0.000 1.929 233 A HA -0.203 4.124 4.320 0.012 0.000 0.221 233 A C 2.255 179.872 177.584 0.056 0.000 1.211 233 A CA 2.759 54.849 52.037 0.089 0.000 0.657 233 A CB -1.820 17.233 19.000 0.088 0.000 0.827 233 A HN 0.963 nan 8.150 nan 0.000 0.462 234 G N -1.990 106.913 108.800 0.171 0.000 2.572 234 G HA2 0.063 4.030 3.960 0.012 0.000 0.216 234 G HA3 0.063 4.030 3.960 0.012 0.000 0.216 234 G C 1.372 176.213 174.900 -0.099 0.000 1.133 234 G CA 1.702 46.851 45.100 0.081 0.000 0.791 234 G HN 0.796 nan 8.290 nan 0.000 0.538 235 T N -2.035 112.305 114.554 -0.355 0.000 3.054 235 T HA 0.300 4.657 4.350 0.012 0.000 0.255 235 T C 0.806 175.408 174.700 -0.164 0.000 1.035 235 T CA -0.385 61.555 62.100 -0.268 0.000 0.941 235 T CB 0.219 68.858 68.868 -0.382 0.000 1.026 235 T HN 0.060 nan 8.240 nan 0.000 0.533 236 K N 1.969 122.279 120.400 -0.151 0.000 2.453 236 K HA 0.347 4.674 4.320 0.012 0.000 0.280 236 K C 1.255 177.809 176.600 -0.076 0.000 1.045 236 K CA 0.802 57.022 56.287 -0.112 0.000 1.059 236 K CB -0.095 32.344 32.500 -0.102 0.000 0.901 236 K HN 0.450 nan 8.250 nan 0.000 0.475 237 G N 3.013 111.775 108.800 -0.062 0.000 2.258 237 G HA2 -0.277 3.690 3.960 0.012 0.000 0.274 237 G HA3 -0.277 3.690 3.960 0.012 0.000 0.274 237 G C 0.616 175.507 174.900 -0.015 0.000 1.021 237 G CA 0.387 45.466 45.100 -0.034 0.000 0.798 237 G HN 0.615 nan 8.290 nan 0.000 0.507 238 L N 0.025 121.241 121.223 -0.012 0.000 2.043 238 L HA 0.075 4.422 4.340 0.012 0.000 0.212 238 L C 1.735 178.624 176.870 0.030 0.000 1.075 238 L CA 1.582 56.425 54.840 0.004 0.000 0.752 238 L CB -0.095 41.967 42.059 0.005 0.000 0.891 238 L HN 0.351 nan 8.230 nan 0.000 0.432 239 I N 1.963 122.560 120.570 0.047 0.000 2.270 239 I HA 0.136 4.313 4.170 0.012 0.000 0.300 239 I C -0.154 175.964 176.117 0.001 0.000 1.186 239 I CA -0.062 61.264 61.300 0.044 0.000 1.431 239 I CB -1.876 36.163 38.000 0.064 0.000 1.485 239 I HN 0.418 nan 8.210 nan 0.000 0.650 240 N N 4.990 123.685 118.700 -0.009 0.000 2.619 240 N HA 0.327 5.074 4.740 0.012 0.000 0.294 240 N C 0.751 176.234 175.510 -0.046 0.000 1.279 240 N CA -0.962 52.072 53.050 -0.027 0.000 0.867 240 N CB 0.764 39.240 38.487 -0.018 0.000 1.329 240 N HN 0.282 nan 8.380 nan 0.000 0.557 241 K N -0.558 119.814 120.400 -0.047 0.000 2.103 241 K HA -0.163 4.164 4.320 0.012 0.000 0.207 241 K C 0.719 177.298 176.600 -0.036 0.000 1.048 241 K CA 1.605 57.859 56.287 -0.055 0.000 0.930 241 K CB -0.230 32.243 32.500 -0.046 0.000 0.716 241 K HN 0.477 nan 8.250 nan 0.000 0.444 242 E N 1.254 121.444 120.200 -0.018 0.000 2.031 242 E HA -0.145 4.212 4.350 0.012 0.000 0.193 242 E C 1.925 178.538 176.600 0.020 0.000 0.994 242 E CA 1.048 57.446 56.400 -0.003 0.000 0.800 242 E CB -0.295 29.403 29.700 -0.003 0.000 0.752 242 E HN 0.197 nan 8.360 nan 0.000 0.447 243 L N 0.370 121.615 121.223 0.036 0.000 2.046 243 L HA -0.101 4.246 4.340 0.012 0.000 0.208 243 L C 1.928 178.923 176.870 0.209 0.000 1.077 243 L CA 1.463 56.367 54.840 0.106 0.000 0.747 243 L CB -0.346 41.786 42.059 0.121 0.000 0.896 243 L HN 0.157 nan 8.230 nan 0.000 0.432 244 L N -0.715 120.526 121.223 0.031 0.000 2.079 244 L HA -0.232 4.115 4.340 0.012 0.000 0.210 244 L C 2.666 179.538 176.870 0.003 0.000 1.081 244 L CA 1.514 56.249 54.840 -0.175 0.000 0.752 244 L CB -0.821 41.035 42.059 -0.338 0.000 0.896 244 L HN 0.528 nan 8.230 nan 0.000 0.433 245 S N -0.681 115.028 115.700 0.014 0.000 2.465 245 S HA -0.150 4.327 4.470 0.012 0.000 0.241 245 S C 1.813 176.452 174.600 0.064 0.000 1.000 245 S CA 0.830 59.043 58.200 0.021 0.000 0.964 245 S CB -0.165 63.036 63.200 0.002 0.000 0.763 245 S HN 0.322 nan 8.310 nan 0.000 0.512 246 K N 0.044 120.520 120.400 0.127 0.000 2.356 246 K HA 0.298 4.625 4.320 0.012 0.000 0.195 246 K C -0.045 176.626 176.600 0.118 0.000 1.037 246 K CA -0.223 56.120 56.287 0.094 0.000 1.014 246 K CB -0.377 32.152 32.500 0.048 0.000 0.815 246 K HN 0.406 nan 8.250 nan 0.000 0.507 247 F N 2.570 122.484 119.950 -0.059 0.000 2.589 247 F HA -0.014 4.519 4.527 0.011 0.000 0.352 247 F C 1.255 177.010 175.800 -0.075 0.000 1.168 247 F CA 0.023 57.983 58.000 -0.066 0.000 1.353 247 F CB 0.222 39.180 39.000 -0.071 0.000 1.116 247 F HN -0.278 nan 8.300 nan 0.000 0.608 248 K N 2.663 123.097 120.400 0.056 0.000 2.484 248 K HA -0.010 4.317 4.320 0.012 0.000 0.280 248 K C 0.055 176.649 176.600 -0.010 0.000 1.013 248 K CA -0.020 56.263 56.287 -0.006 0.000 1.029 248 K CB 0.342 32.810 32.500 -0.054 0.000 0.902 248 K HN 0.470 nan 8.250 nan 0.000 0.481 249 K N 0.929 121.303 120.400 -0.045 0.000 2.484 249 K HA -0.059 4.268 4.320 0.012 0.000 0.280 249 K C 0.878 177.379 176.600 -0.166 0.000 1.013 249 K CA 0.884 57.120 56.287 -0.085 0.000 1.029 249 K CB 0.373 32.830 32.500 -0.072 0.000 0.902 249 K HN 0.943 nan 8.250 nan 0.000 0.481 250 G N 1.243 109.907 108.800 -0.227 0.000 2.136 250 G HA2 -0.292 3.675 3.960 0.012 0.000 0.242 250 G HA3 -0.292 3.675 3.960 0.012 0.000 0.242 250 G C 0.242 174.741 174.900 -0.668 0.000 0.989 250 G CA 0.114 44.976 45.100 -0.398 0.000 0.682 250 G HN 0.850 nan 8.290 nan 0.000 0.522 251 A N -0.310 122.263 122.820 -0.412 0.000 2.406 251 A HA 0.553 4.880 4.320 0.012 0.000 0.243 251 A C 0.487 177.830 177.584 -0.403 0.000 1.082 251 A CA 0.094 51.929 52.037 -0.338 0.000 0.786 251 A CB 0.371 19.430 19.000 0.100 0.000 1.029 251 A HN 0.658 nan 8.150 nan 0.000 0.495 252 W N 0.765 122.079 121.300 0.023 0.000 2.520 252 W HA 0.530 5.196 4.660 0.010 0.000 0.323 252 W C -0.848 175.693 176.519 0.037 0.000 1.062 252 W CA -0.564 56.783 57.345 0.004 0.000 1.215 252 W CB 1.623 31.060 29.460 -0.039 0.000 1.340 252 W HN 0.513 nan 8.180 nan 0.000 0.516 253 L N 3.590 124.940 121.223 0.212 0.000 2.385 253 L HA 0.692 5.039 4.340 0.012 0.000 0.273 253 L C -1.182 175.600 176.870 -0.147 0.000 0.990 253 L CA -0.781 54.140 54.840 0.135 0.000 0.821 253 L CB 1.735 43.920 42.059 0.209 0.000 1.279 253 L HN 0.109 nan 8.230 nan 0.000 0.412 254 V N 4.353 124.182 119.914 -0.143 0.000 2.656 254 V HA 0.622 4.749 4.120 0.012 0.000 0.307 254 V C -0.866 175.102 176.094 -0.209 0.000 1.051 254 V CA -0.639 61.490 62.300 -0.286 0.000 0.893 254 V CB 1.935 33.667 31.823 -0.153 0.000 0.999 254 V HN 0.818 nan 8.190 nan 0.000 0.426 255 N N 2.010 120.532 118.700 -0.296 0.000 2.549 255 N HA 0.313 5.060 4.740 0.012 0.000 0.281 255 N C 0.160 175.638 175.510 -0.053 0.000 1.084 255 N CA -0.019 52.973 53.050 -0.097 0.000 0.862 255 N CB 1.976 40.471 38.487 0.014 0.000 1.333 255 N HN 0.734 nan 8.380 nan 0.000 0.523 256 T N -0.078 114.477 114.554 0.002 0.000 3.129 256 T HA 0.462 4.819 4.350 0.012 0.000 0.267 256 T C 1.059 175.789 174.700 0.050 0.000 1.018 256 T CA 0.236 62.351 62.100 0.024 0.000 0.903 256 T CB 0.492 69.376 68.868 0.027 0.000 1.067 256 T HN 0.311 nan 8.240 nan 0.000 0.549 257 A N 2.306 125.158 122.820 0.053 0.000 2.109 257 A HA 0.584 4.911 4.320 0.012 0.000 0.220 257 A C 0.871 178.483 177.584 0.045 0.000 1.613 257 A CA 0.060 52.131 52.037 0.056 0.000 0.620 257 A CB 0.309 19.344 19.000 0.059 0.000 1.212 257 A HN 0.333 nan 8.150 nan 0.000 0.508 258 R N -1.634 118.901 120.500 0.059 0.000 2.673 258 R HA 0.383 4.730 4.340 0.012 0.000 0.281 258 R C 0.947 177.326 176.300 0.131 0.000 0.991 258 R CA 0.114 56.254 56.100 0.067 0.000 0.896 258 R CB 1.220 31.545 30.300 0.042 0.000 1.201 258 R HN 0.463 nan 8.270 nan 0.000 0.457 259 G N 1.142 110.054 108.800 0.186 0.000 2.442 259 G HA2 -0.287 3.680 3.960 0.012 0.000 0.219 259 G HA3 -0.287 3.680 3.960 0.012 0.000 0.219 259 G C 1.078 176.099 174.900 0.202 0.000 1.141 259 G CA 1.119 46.387 45.100 0.280 0.000 0.763 259 G HN 0.619 nan 8.290 nan 0.000 0.554 260 A N 0.245 123.116 122.820 0.085 0.000 2.209 260 A HA 0.242 4.569 4.320 0.012 0.000 0.212 260 A C 2.183 179.741 177.584 -0.042 0.000 1.158 260 A CA 0.500 52.484 52.037 -0.088 0.000 0.742 260 A CB -0.271 18.533 19.000 -0.328 0.000 0.790 260 A HN 0.409 nan 8.150 nan 0.000 0.472 261 I N -0.551 120.038 120.570 0.030 0.000 2.614 261 I HA -0.156 4.021 4.170 0.012 0.000 0.258 261 I C 0.510 176.670 176.117 0.072 0.000 1.189 261 I CA -0.051 61.266 61.300 0.028 0.000 1.462 261 I CB -0.307 37.717 38.000 0.039 0.000 1.092 261 I HN 0.250 nan 8.210 nan 0.000 0.442 262 C N 0.468 119.858 119.300 0.149 0.000 2.364 262 C HA 0.412 4.879 4.460 0.012 0.000 0.356 262 C C 0.505 175.554 174.990 0.097 0.000 1.201 262 C CA -0.833 58.292 59.018 0.178 0.000 2.227 262 C CB 1.627 29.616 27.740 0.414 0.000 2.387 262 C HN -0.058 nan 8.230 nan 0.000 0.546 263 V N 3.267 123.218 119.914 0.061 0.000 2.368 263 V HA 0.296 4.423 4.120 0.012 0.000 0.266 263 V C 1.109 177.235 176.094 0.054 0.000 1.045 263 V CA 0.395 62.703 62.300 0.014 0.000 0.899 263 V CB 0.526 32.340 31.823 -0.014 0.000 1.006 263 V HN 1.144 nan 8.190 nan 0.000 0.470 264 A N 4.300 127.099 122.820 -0.035 0.000 1.865 264 A HA -0.116 4.211 4.320 0.012 0.000 0.217 264 A C 1.989 179.630 177.584 0.095 0.000 1.191 264 A CA 1.410 53.389 52.037 -0.097 0.000 0.623 264 A CB -0.251 18.352 19.000 -0.662 0.000 0.826 264 A HN 0.756 nan 8.150 nan 0.000 0.444 265 E N 0.099 120.278 120.200 -0.035 0.000 2.268 265 E HA -0.145 4.212 4.350 0.012 0.000 0.195 265 E C 1.247 177.850 176.600 0.005 0.000 0.995 265 E CA 1.105 57.499 56.400 -0.009 0.000 0.836 265 E CB -0.320 29.351 29.700 -0.049 0.000 0.763 265 E HN 0.585 nan 8.360 nan 0.000 0.491 266 D N 0.189 120.588 120.400 -0.002 0.000 2.123 266 D HA -0.088 4.559 4.640 0.012 0.000 0.200 266 D C 2.132 178.390 176.300 -0.070 0.000 0.976 266 D CA 0.511 54.489 54.000 -0.037 0.000 0.831 266 D CB -0.169 40.604 40.800 -0.045 0.000 0.974 266 D HN -0.014 nan 8.370 nan 0.000 0.469 267 V N 1.495 121.378 119.914 -0.051 0.000 2.261 267 V HA -0.256 3.871 4.120 0.012 0.000 0.246 267 V C 2.532 178.521 176.094 -0.175 0.000 1.047 267 V CA 1.920 64.095 62.300 -0.208 0.000 1.015 267 V CB -0.889 30.674 31.823 -0.433 0.000 0.642 267 V HN 0.191 nan 8.190 nan 0.000 0.446 268 A N -0.004 122.812 122.820 -0.007 0.000 1.883 268 A HA -0.188 4.139 4.320 0.012 0.000 0.217 268 A C 2.428 179.994 177.584 -0.030 0.000 1.186 268 A CA 2.394 54.441 52.037 0.015 0.000 0.624 268 A CB -0.892 18.186 19.000 0.129 0.000 0.822 268 A HN 0.604 nan 8.150 nan 0.000 0.444 269 A N -0.265 122.534 122.820 -0.035 0.000 1.902 269 A HA 0.153 4.480 4.320 0.012 0.000 0.217 269 A C 2.519 180.056 177.584 -0.078 0.000 1.181 269 A CA 2.159 54.167 52.037 -0.049 0.000 0.623 269 A CB -1.044 17.928 19.000 -0.045 0.000 0.818 269 A HN 1.112 nan 8.150 nan 0.000 0.443 270 A N -0.574 122.178 122.820 -0.113 0.000 1.902 270 A HA -0.067 4.261 4.320 0.012 0.000 0.217 270 A C 2.139 179.640 177.584 -0.139 0.000 1.181 270 A CA 1.782 53.731 52.037 -0.146 0.000 0.623 270 A CB -0.612 18.257 19.000 -0.218 0.000 0.818 270 A HN 0.652 nan 8.150 nan 0.000 0.443 271 L N -0.281 120.863 121.223 -0.132 0.000 2.056 271 L HA -0.109 4.238 4.340 0.012 0.000 0.207 271 L C 2.261 179.079 176.870 -0.086 0.000 1.078 271 L CA 2.627 57.404 54.840 -0.106 0.000 0.749 271 L CB -0.532 41.475 42.059 -0.087 0.000 0.901 271 L HN 0.493 nan 8.230 nan 0.000 0.433 272 E N -0.681 119.478 120.200 -0.069 0.000 2.110 272 E HA -0.193 4.164 4.350 0.012 0.000 0.193 272 E C 2.247 178.801 176.600 -0.077 0.000 0.988 272 E CA 1.395 57.760 56.400 -0.059 0.000 0.804 272 E CB -0.222 29.456 29.700 -0.037 0.000 0.745 272 E HN 0.623 nan 8.360 nan 0.000 0.458 273 S N -1.674 113.976 115.700 -0.083 0.000 2.527 273 S HA 0.167 4.644 4.470 0.012 0.000 0.222 273 S C 1.688 176.225 174.600 -0.103 0.000 0.985 273 S CA 0.711 58.861 58.200 -0.084 0.000 0.921 273 S CB 0.163 63.318 63.200 -0.075 0.000 0.772 273 S HN 0.540 nan 8.310 nan 0.000 0.529 274 G N 0.946 109.672 108.800 -0.124 0.000 2.175 274 G HA2 -0.365 3.602 3.960 0.012 0.000 0.244 274 G HA3 -0.365 3.602 3.960 0.012 0.000 0.244 274 G C 0.739 175.551 174.900 -0.145 0.000 0.982 274 G CA 0.661 45.673 45.100 -0.146 0.000 0.641 274 G HN 0.586 nan 8.290 nan 0.000 0.527 275 Q N 0.081 119.802 119.800 -0.131 0.000 2.135 275 Q HA 0.144 4.491 4.340 0.012 0.000 0.204 275 Q C 1.181 177.081 176.000 -0.166 0.000 0.981 275 Q CA 1.480 57.204 55.803 -0.131 0.000 0.856 275 Q CB -0.118 28.541 28.738 -0.131 0.000 0.902 275 Q HN 0.667 nan 8.270 nan 0.000 0.425 276 L N 0.300 121.411 121.223 -0.187 0.000 2.334 276 L HA 0.444 4.791 4.340 0.012 0.000 0.276 276 L C 0.954 177.694 176.870 -0.216 0.000 1.014 276 L CA -0.556 54.162 54.840 -0.203 0.000 0.815 276 L CB 1.599 43.555 42.059 -0.171 0.000 1.268 276 L HN 0.012 nan 8.230 nan 0.000 0.428 277 R N 1.111 121.409 120.500 -0.336 0.000 2.173 277 R HA 0.207 4.554 4.340 0.012 0.000 0.208 277 R C 0.323 176.580 176.300 -0.071 0.000 1.035 277 R CA 0.654 56.571 56.100 -0.305 0.000 1.004 277 R CB 0.470 30.375 30.300 -0.658 0.000 0.917 277 R HN 0.830 nan 8.270 nan 0.000 0.462 278 G N -1.123 107.671 108.800 -0.010 0.000 2.732 278 G HA2 0.334 4.301 3.960 0.012 0.000 0.296 278 G HA3 0.334 4.301 3.960 0.012 0.000 0.296 278 G C -2.439 172.563 174.900 0.170 0.000 1.448 278 G CA -0.543 44.673 45.100 0.194 0.000 0.911 278 G HN 0.104 nan 8.290 nan 0.000 0.528 279 Y N 0.315 120.593 120.300 -0.036 0.000 2.492 279 Y HA 0.750 5.306 4.550 0.011 0.000 0.346 279 Y C 0.158 175.965 175.900 -0.154 0.000 0.997 279 Y CA 0.112 58.121 58.100 -0.152 0.000 1.025 279 Y CB 2.341 40.601 38.460 -0.332 0.000 1.263 279 Y HN 1.068 nan 8.280 nan 0.000 0.454 280 G N 1.227 109.512 108.800 -0.858 0.000 2.649 280 G HA2 0.659 4.626 3.960 0.012 0.000 0.290 280 G HA3 0.659 4.626 3.960 0.012 0.000 0.290 280 G C -0.887 173.648 174.900 -0.608 0.000 1.426 280 G CA -0.381 44.403 45.100 -0.528 0.000 0.794 280 G HN 1.506 nan 8.290 nan 0.000 0.483 281 G N -0.768 107.903 108.800 -0.215 0.000 2.369 281 G HA2 0.476 4.443 3.960 0.012 0.000 0.307 281 G HA3 0.476 4.443 3.960 0.012 0.000 0.307 281 G C -0.605 174.339 174.900 0.074 0.000 1.327 281 G CA 0.688 45.741 45.100 -0.079 0.000 0.963 281 G HN 1.352 nan 8.290 nan 0.000 0.590 282 D N -1.608 118.834 120.400 0.071 0.000 2.540 282 D HA 0.259 4.906 4.640 0.012 0.000 0.229 282 D C 0.798 177.318 176.300 0.366 0.000 1.250 282 D CA 0.683 54.833 54.000 0.249 0.000 0.817 282 D CB 0.379 41.210 40.800 0.052 0.000 1.060 282 D HN 1.213 nan 8.370 nan 0.000 0.508 283 V N -2.479 117.515 119.914 0.132 0.000 2.581 283 V HA 0.883 5.010 4.120 0.012 0.000 0.303 283 V C -1.300 174.867 176.094 0.121 0.000 1.041 283 V CA -0.728 61.670 62.300 0.164 0.000 0.907 283 V CB 1.431 33.287 31.823 0.054 0.000 0.994 283 V HN 0.025 nan 8.190 nan 0.000 0.442 284 W N 2.947 124.328 121.300 0.135 0.000 3.029 284 W HA 0.797 5.464 4.660 0.012 0.000 0.339 284 W C -1.199 175.379 176.519 0.099 0.000 1.198 284 W CA -0.830 56.556 57.345 0.068 0.000 1.148 284 W CB 2.020 31.416 29.460 -0.106 0.000 1.451 284 W HN 0.685 nan 8.180 nan 0.000 0.564 285 F N 3.177 123.231 119.950 0.173 0.000 2.573 285 F HA 0.594 5.128 4.527 0.011 0.000 0.316 285 F C -2.338 173.563 175.800 0.169 0.000 1.148 285 F CA -2.479 55.594 58.000 0.120 0.000 0.940 285 F CB 1.330 40.348 39.000 0.030 0.000 1.214 285 F HN 0.018 nan 8.300 nan 0.000 0.448 286 P HA 0.212 nan 4.420 nan 0.000 0.274 286 P C -1.708 175.423 177.300 -0.282 0.000 1.260 286 P CA -0.286 62.255 63.100 -0.932 0.000 0.793 286 P CB 0.586 31.910 31.700 -0.626 0.000 1.048 287 Q N 0.060 119.730 119.800 -0.216 0.000 2.271 287 Q HA 0.423 4.770 4.340 0.012 0.000 0.268 287 Q C -2.495 173.486 176.000 -0.032 0.000 1.021 287 Q CA -1.839 53.931 55.803 -0.055 0.000 0.802 287 Q CB 0.983 29.758 28.738 0.062 0.000 1.282 287 Q HN 0.277 nan 8.270 nan 0.000 0.431 288 P HA 0.098 nan 4.420 nan 0.000 0.267 288 P C -1.269 175.914 177.300 -0.195 0.000 1.200 288 P CA -0.152 62.884 63.100 -0.108 0.000 0.772 288 P CB 0.501 32.156 31.700 -0.075 0.000 0.855 289 A N 4.119 126.702 122.820 -0.394 0.000 2.524 289 A HA 0.320 4.647 4.320 0.012 0.000 0.250 289 A C -1.916 175.528 177.584 -0.233 0.000 1.078 289 A CA -0.866 50.918 52.037 -0.423 0.000 0.761 289 A CB -1.139 17.154 19.000 -1.178 0.000 1.012 289 A HN 0.413 nan 8.150 nan 0.000 0.500 290 P HA 0.063 nan 4.420 nan 0.000 0.268 290 P C 0.532 177.818 177.300 -0.023 0.000 1.208 290 P CA -0.094 62.982 63.100 -0.041 0.000 0.777 290 P CB 0.494 32.188 31.700 -0.010 0.000 0.875 291 K N 1.076 121.461 120.400 -0.025 0.000 2.280 291 K HA -0.128 4.199 4.320 0.012 0.000 0.202 291 K C 0.792 177.413 176.600 0.034 0.000 1.047 291 K CA 1.484 57.764 56.287 -0.011 0.000 0.942 291 K CB -0.218 32.274 32.500 -0.013 0.000 0.739 291 K HN 0.603 nan 8.250 nan 0.000 0.457 292 D N -1.157 119.269 120.400 0.042 0.000 2.368 292 D HA -0.079 4.568 4.640 0.012 0.000 0.218 292 D C 0.245 176.599 176.300 0.089 0.000 1.112 292 D CA -0.258 53.776 54.000 0.057 0.000 0.834 292 D CB -0.464 40.348 40.800 0.020 0.000 0.953 292 D HN 0.053 nan 8.370 nan 0.000 0.505 293 H N 2.576 121.668 119.070 0.036 0.000 3.094 293 H HA -0.009 4.554 4.556 0.011 0.000 0.320 293 H C -1.269 174.150 175.328 0.151 0.000 1.000 293 H CA -0.570 55.524 56.048 0.077 0.000 1.413 293 H CB 1.354 31.212 29.762 0.160 0.000 1.405 293 H HN -0.054 nan 8.280 nan 0.000 0.586 294 P HA -0.167 nan 4.420 nan 0.000 0.219 294 P C 1.204 178.791 177.300 0.478 0.000 1.146 294 P CA 1.066 64.277 63.100 0.186 0.000 0.808 294 P CB -0.057 31.655 31.700 0.020 0.000 0.779 295 W N 0.736 122.345 121.300 0.515 0.000 2.699 295 W HA 0.095 4.762 4.660 0.013 0.000 0.249 295 W C 2.299 179.033 176.519 0.358 0.000 1.280 295 W CA 0.109 57.629 57.345 0.290 0.000 1.345 295 W CB -1.229 28.209 29.460 -0.036 0.000 1.128 295 W HN 0.073 nan 8.180 nan 0.000 0.642 296 R N -0.093 120.807 120.500 0.667 0.000 2.062 296 R HA -0.097 4.250 4.340 0.012 0.000 0.229 296 R C 1.241 177.725 176.300 0.307 0.000 1.128 296 R CA 1.554 57.939 56.100 0.475 0.000 0.960 296 R CB -0.339 30.159 30.300 0.330 0.000 0.855 296 R HN -0.023 nan 8.270 nan 0.000 0.432 297 D N 0.252 120.806 120.400 0.256 0.000 2.367 297 D HA 0.020 4.667 4.640 0.012 0.000 0.207 297 D C 0.595 176.986 176.300 0.151 0.000 1.034 297 D CA 0.165 54.269 54.000 0.173 0.000 0.861 297 D CB 0.145 41.025 40.800 0.133 0.000 0.943 297 D HN 0.224 nan 8.370 nan 0.000 0.515 298 M N 0.473 120.181 119.600 0.179 0.000 2.249 298 M HA 0.236 4.723 4.480 0.012 0.000 0.340 298 M C -0.109 176.249 176.300 0.097 0.000 1.166 298 M CA 0.402 55.778 55.300 0.126 0.000 1.115 298 M CB 0.830 33.510 32.600 0.132 0.000 1.606 298 M HN -0.350 nan 8.290 nan 0.000 0.448 299 R N 2.075 122.614 120.500 0.064 0.000 2.799 299 R HA 0.441 4.788 4.340 0.012 0.000 0.270 299 R C -0.899 175.414 176.300 0.023 0.000 1.010 299 R CA -0.886 55.249 56.100 0.057 0.000 0.916 299 R CB 1.111 31.451 30.300 0.066 0.000 1.228 299 R HN 0.997 nan 8.270 nan 0.000 0.469 300 N N 0.003 118.715 118.700 0.020 0.000 2.322 300 N HA 0.013 4.760 4.740 0.012 0.000 0.270 300 N C 0.597 176.073 175.510 -0.057 0.000 1.286 300 N CA -0.320 52.708 53.050 -0.037 0.000 0.948 300 N CB 0.382 38.842 38.487 -0.045 0.000 1.164 300 N HN 0.559 nan 8.380 nan 0.000 0.551 301 K N -1.681 118.612 120.400 -0.177 0.000 2.442 301 K HA -0.081 4.246 4.320 0.012 0.000 0.198 301 K C 0.601 177.149 176.600 -0.087 0.000 1.042 301 K CA 1.167 57.341 56.287 -0.189 0.000 0.958 301 K CB -0.429 31.886 32.500 -0.309 0.000 0.766 301 K HN 0.617 nan 8.250 nan 0.000 0.474 302 Y N 0.603 120.918 120.300 0.025 0.000 2.457 302 Y HA 0.205 4.759 4.550 0.006 0.000 0.263 302 Y C 1.105 177.021 175.900 0.027 0.000 1.164 302 Y CA -0.368 57.748 58.100 0.026 0.000 1.274 302 Y CB 0.961 39.442 38.460 0.035 0.000 1.097 302 Y HN 0.345 nan 8.280 nan 0.000 0.523 303 G N 0.717 109.607 108.800 0.149 0.000 2.147 303 G HA2 -0.181 3.786 3.960 0.012 0.000 0.244 303 G HA3 -0.181 3.786 3.960 0.012 0.000 0.244 303 G C 0.149 175.113 174.900 0.107 0.000 1.005 303 G CA 0.207 45.370 45.100 0.106 0.000 0.713 303 G HN 0.591 nan 8.290 nan 0.000 0.515 304 A N -1.841 121.058 122.820 0.131 0.000 3.827 304 A HA 1.023 5.350 4.320 0.012 0.000 0.199 304 A C 1.970 179.631 177.584 0.128 0.000 0.867 304 A CA 0.978 53.092 52.037 0.129 0.000 0.776 304 A CB -0.136 18.951 19.000 0.145 0.000 1.446 304 A HN 2.116 nan 8.150 nan 0.000 0.768 305 G N -0.282 108.609 108.800 0.152 0.000 2.153 305 G HA2 -0.215 3.752 3.960 0.012 0.000 0.252 305 G HA3 -0.215 3.752 3.960 0.012 0.000 0.252 305 G C -0.061 174.916 174.900 0.127 0.000 0.994 305 G CA 0.584 45.778 45.100 0.157 0.000 0.698 305 G HN 0.974 nan 8.290 nan 0.000 0.521 306 N N 0.004 118.776 118.700 0.121 0.000 2.442 306 N HA 0.642 5.389 4.740 0.012 0.000 0.274 306 N C 0.247 175.828 175.510 0.118 0.000 1.002 306 N CA 0.223 53.343 53.050 0.116 0.000 0.910 306 N CB 1.431 39.995 38.487 0.129 0.000 1.244 306 N HN 0.589 nan 8.380 nan 0.000 0.492 307 A N 4.347 127.217 122.820 0.084 0.000 2.676 307 A HA 0.277 4.604 4.320 0.012 0.000 0.297 307 A C 0.270 177.915 177.584 0.102 0.000 1.132 307 A CA -0.429 51.659 52.037 0.084 0.000 0.972 307 A CB -0.046 18.970 19.000 0.026 0.000 1.197 307 A HN 0.525 nan 8.150 nan 0.000 0.524 308 M N 1.611 121.298 119.600 0.145 0.000 2.252 308 M HA 0.253 4.740 4.480 0.012 0.000 0.333 308 M C 0.741 177.262 176.300 0.369 0.000 1.111 308 M CA 0.769 56.206 55.300 0.229 0.000 1.140 308 M CB 0.071 32.857 32.600 0.309 0.000 1.538 308 M HN 0.594 nan 8.290 nan 0.000 0.448 309 T N 0.689 115.536 114.554 0.488 0.000 2.865 309 T HA 0.787 5.144 4.350 0.012 0.000 0.294 309 T C -2.857 172.243 174.700 0.667 0.000 1.119 309 T CA -1.889 60.525 62.100 0.523 0.000 1.007 309 T CB 1.935 71.182 68.868 0.631 0.000 1.225 309 T HN 0.285 nan 8.240 nan 0.000 0.515 310 P HA 0.183 nan 4.420 nan 0.000 0.271 310 P C -0.631 177.018 177.300 0.583 0.000 1.244 310 P CA -0.261 63.054 63.100 0.359 0.000 0.793 310 P CB 0.022 31.785 31.700 0.106 0.000 0.984 311 H N 1.085 120.396 119.070 0.400 0.000 3.291 311 H HA 0.090 4.652 4.556 0.011 0.000 0.256 311 H C -0.031 175.614 175.328 0.529 0.000 1.315 311 H CA 0.279 56.588 56.048 0.436 0.000 1.521 311 H CB -1.116 28.872 29.762 0.377 0.000 1.621 311 H HN 0.417 nan 8.280 nan 0.000 0.498 312 Y N 1.545 121.898 120.300 0.088 0.000 2.795 312 Y HA 0.147 4.704 4.550 0.011 0.000 0.274 312 Y C 1.627 177.442 175.900 -0.142 0.000 1.035 312 Y CA 0.313 58.345 58.100 -0.114 0.000 1.252 312 Y CB -0.447 37.972 38.460 -0.068 0.000 1.399 312 Y HN 0.401 nan 8.280 nan 0.000 0.579 313 S N 0.350 115.655 115.700 -0.660 0.000 2.368 313 S HA -0.061 4.416 4.470 0.012 0.000 0.225 313 S C 1.889 176.328 174.600 -0.269 0.000 1.030 313 S CA 1.328 59.139 58.200 -0.650 0.000 0.999 313 S CB -1.119 61.715 63.200 -0.611 0.000 0.844 313 S HN 0.632 nan 8.310 nan 0.000 0.459 314 G N -0.292 108.483 108.800 -0.042 0.000 3.181 314 G HA2 0.230 4.197 3.960 0.012 0.000 0.219 314 G HA3 0.230 4.197 3.960 0.012 0.000 0.219 314 G C 0.712 175.607 174.900 -0.010 0.000 1.182 314 G CA 0.510 45.708 45.100 0.163 0.000 0.791 314 G HN 0.523 nan 8.290 nan 0.000 0.537 315 T N 1.046 115.346 114.554 -0.424 0.000 3.228 315 T HA 0.226 4.583 4.350 0.012 0.000 0.278 315 T C 1.306 175.884 174.700 -0.204 0.000 1.014 315 T CA 0.232 62.043 62.100 -0.481 0.000 0.904 315 T CB -0.487 67.702 68.868 -1.131 0.000 1.110 315 T HN 0.369 nan 8.240 nan 0.000 0.541 316 T N 0.014 114.479 114.554 -0.147 0.000 2.791 316 T HA 0.184 4.541 4.350 0.012 0.000 0.323 316 T C 1.734 176.375 174.700 -0.100 0.000 1.082 316 T CA -0.441 61.612 62.100 -0.079 0.000 1.084 316 T CB 0.434 69.261 68.868 -0.069 0.000 0.992 316 T HN 0.217 nan 8.240 nan 0.000 0.547 317 L N 0.473 121.654 121.223 -0.069 0.000 2.127 317 L HA -0.096 4.251 4.340 0.012 0.000 0.211 317 L C 2.543 179.369 176.870 -0.074 0.000 1.089 317 L CA 1.450 56.245 54.840 -0.075 0.000 0.757 317 L CB -0.638 41.378 42.059 -0.072 0.000 0.899 317 L HN 0.717 nan 8.230 nan 0.000 0.434 318 D N 0.377 120.728 120.400 -0.081 0.000 2.117 318 D HA -0.130 4.517 4.640 0.012 0.000 0.198 318 D C 2.274 178.475 176.300 -0.165 0.000 0.982 318 D CA 1.490 55.439 54.000 -0.086 0.000 0.828 318 D CB 0.046 40.807 40.800 -0.065 0.000 0.967 318 D HN 0.323 nan 8.370 nan 0.000 0.464 319 A N 1.213 123.881 122.820 -0.252 0.000 1.902 319 A HA -0.229 4.098 4.320 0.012 0.000 0.217 319 A C 2.153 179.205 177.584 -0.886 0.000 1.181 319 A CA 1.364 53.079 52.037 -0.536 0.000 0.623 319 A CB -0.641 18.076 19.000 -0.471 0.000 0.818 319 A HN 0.196 nan 8.150 nan 0.000 0.443 320 Q N -0.926 118.583 119.800 -0.484 0.000 2.124 320 Q HA -0.134 4.213 4.340 0.012 0.000 0.202 320 Q C 2.167 178.184 176.000 0.029 0.000 0.977 320 Q CA 1.850 57.540 55.803 -0.189 0.000 0.850 320 Q CB -0.429 28.330 28.738 0.034 0.000 0.901 320 Q HN 0.696 nan 8.270 nan 0.000 0.429 321 T N 0.806 115.397 114.554 0.062 0.000 2.746 321 T HA -0.141 4.216 4.350 0.012 0.000 0.267 321 T C 1.728 176.391 174.700 -0.060 0.000 1.039 321 T CA 1.133 63.287 62.100 0.089 0.000 1.142 321 T CB -0.138 68.802 68.868 0.121 0.000 0.866 321 T HN 0.273 nan 8.240 nan 0.000 0.444 322 R N -0.094 120.334 120.500 -0.120 0.000 2.096 322 R HA -0.047 4.300 4.340 0.012 0.000 0.235 322 R C 2.346 178.677 176.300 0.051 0.000 1.127 322 R CA 1.378 57.437 56.100 -0.069 0.000 0.968 322 R CB -0.454 29.795 30.300 -0.086 0.000 0.861 322 R HN 0.575 nan 8.270 nan 0.000 0.440 323 Y N 0.295 120.600 120.300 0.008 0.000 2.181 323 Y HA -0.203 4.354 4.550 0.012 0.000 0.288 323 Y C 2.708 178.578 175.900 -0.051 0.000 1.146 323 Y CA 0.235 58.337 58.100 0.004 0.000 1.164 323 Y CB -0.205 38.281 38.460 0.042 0.000 0.982 323 Y HN 0.156 nan 8.280 nan 0.000 0.515 324 A N 0.501 123.351 122.820 0.050 0.000 1.877 324 A HA -0.256 4.071 4.320 0.012 0.000 0.216 324 A C 2.045 179.521 177.584 -0.180 0.000 1.186 324 A CA 1.791 53.742 52.037 -0.142 0.000 0.620 324 A CB -0.789 17.938 19.000 -0.455 0.000 0.822 324 A HN 0.509 nan 8.150 nan 0.000 0.443 325 Q N -0.754 118.948 119.800 -0.163 0.000 2.096 325 Q HA -0.121 4.226 4.340 0.012 0.000 0.204 325 Q C 2.184 178.130 176.000 -0.090 0.000 0.982 325 Q CA 1.314 57.029 55.803 -0.147 0.000 0.850 325 Q CB -0.463 28.213 28.738 -0.104 0.000 0.901 325 Q HN 0.680 nan 8.270 nan 0.000 0.422 326 G N 0.085 108.872 108.800 -0.022 0.000 2.408 326 G HA2 -0.216 3.751 3.960 0.012 0.000 0.217 326 G HA3 -0.216 3.751 3.960 0.012 0.000 0.217 326 G C 1.370 176.267 174.900 -0.004 0.000 1.150 326 G CA 1.201 46.308 45.100 0.012 0.000 0.776 326 G HN 0.253 nan 8.290 nan 0.000 0.542 327 T N 0.886 115.429 114.554 -0.018 0.000 2.788 327 T HA -0.098 4.259 4.350 0.012 0.000 0.268 327 T C 2.537 177.208 174.700 -0.049 0.000 1.044 327 T CA 1.140 63.223 62.100 -0.027 0.000 1.139 327 T CB -0.192 68.664 68.868 -0.021 0.000 0.867 327 T HN 0.061 nan 8.240 nan 0.000 0.454 328 V N 2.392 122.213 119.914 -0.154 0.000 2.295 328 V HA -0.184 3.943 4.120 0.012 0.000 0.246 328 V C 2.492 178.523 176.094 -0.106 0.000 1.049 328 V CA 1.479 63.587 62.300 -0.320 0.000 1.024 328 V CB -0.593 30.859 31.823 -0.618 0.000 0.648 328 V HN 0.440 nan 8.190 nan 0.000 0.447 329 N N 0.302 118.972 118.700 -0.051 0.000 2.043 329 N HA -0.136 4.611 4.740 0.012 0.000 0.193 329 N C 1.775 177.356 175.510 0.118 0.000 1.037 329 N CA 1.842 54.914 53.050 0.037 0.000 0.851 329 N CB -0.433 38.072 38.487 0.031 0.000 1.027 329 N HN 0.423 nan 8.380 nan 0.000 0.422 330 I N 1.048 121.691 120.570 0.122 0.000 2.208 330 I HA -0.252 3.925 4.170 0.012 0.000 0.245 330 I C 2.201 178.446 176.117 0.214 0.000 1.097 330 I CA 0.855 62.283 61.300 0.213 0.000 1.363 330 I CB -0.221 37.827 38.000 0.079 0.000 1.051 330 I HN 0.090 nan 8.210 nan 0.000 0.413 331 L N 0.163 121.450 121.223 0.106 0.000 2.046 331 L HA -0.210 4.137 4.340 0.012 0.000 0.208 331 L C 2.597 179.483 176.870 0.026 0.000 1.077 331 L CA 1.456 56.278 54.840 -0.030 0.000 0.747 331 L CB -0.576 41.586 42.059 0.172 0.000 0.896 331 L HN 0.286 nan 8.230 nan 0.000 0.432 332 E N -0.295 120.113 120.200 0.346 0.000 2.038 332 E HA -0.214 4.143 4.350 0.012 0.000 0.195 332 E C 2.279 178.981 176.600 0.171 0.000 1.000 332 E CA 1.635 58.264 56.400 0.382 0.000 0.803 332 E CB -0.163 29.746 29.700 0.349 0.000 0.750 332 E HN 0.354 nan 8.360 nan 0.000 0.448 333 S N 0.593 116.359 115.700 0.110 0.000 2.387 333 S HA -0.185 4.292 4.470 0.012 0.000 0.230 333 S C 1.602 176.127 174.600 -0.125 0.000 1.035 333 S CA 1.152 59.316 58.200 -0.061 0.000 1.014 333 S CB -0.321 62.812 63.200 -0.112 0.000 0.836 333 S HN 0.273 nan 8.310 nan 0.000 0.466 334 F N 1.148 121.077 119.950 -0.034 0.000 2.128 334 F HA 0.050 4.585 4.527 0.012 0.000 0.295 334 F C 1.750 177.518 175.800 -0.055 0.000 1.100 334 F CA 1.138 59.165 58.000 0.045 0.000 1.260 334 F CB -0.456 38.575 39.000 0.052 0.000 1.009 334 F HN 0.176 nan 8.300 nan 0.000 0.476 335 F N 0.454 120.435 119.950 0.051 0.000 2.171 335 F HA -0.230 4.304 4.527 0.012 0.000 0.300 335 F C 2.682 178.366 175.800 -0.194 0.000 1.090 335 F CA 1.335 59.299 58.000 -0.060 0.000 1.293 335 F CB -0.868 38.179 39.000 0.079 0.000 1.013 335 F HN 0.075 nan 8.300 nan 0.000 0.486 336 T N -2.871 111.670 114.554 -0.023 0.000 2.995 336 T HA 0.124 4.481 4.350 0.012 0.000 0.269 336 T C 1.833 176.330 174.700 -0.339 0.000 1.091 336 T CA 0.880 62.898 62.100 -0.138 0.000 1.128 336 T CB -0.310 68.490 68.868 -0.112 0.000 0.891 336 T HN 0.496 nan 8.240 nan 0.000 0.492 337 G N 1.302 109.697 108.800 -0.674 0.000 2.159 337 G HA2 -0.322 3.645 3.960 0.012 0.000 0.256 337 G HA3 -0.322 3.645 3.960 0.012 0.000 0.256 337 G C 0.683 174.877 174.900 -1.176 0.000 0.977 337 G CA 0.654 45.087 45.100 -1.111 0.000 0.652 337 G HN 0.650 nan 8.290 nan 0.000 0.531 338 K N -0.273 119.654 120.400 -0.788 0.000 2.167 338 K HA 0.293 4.620 4.320 0.012 0.000 0.203 338 K C 1.169 177.517 176.600 -0.419 0.000 1.052 338 K CA 0.676 56.684 56.287 -0.464 0.000 0.956 338 K CB -0.214 32.131 32.500 -0.258 0.000 0.735 338 K HN 0.690 nan 8.250 nan 0.000 0.451 339 F N 1.663 121.408 119.950 -0.343 0.000 3.090 339 F HA -0.219 4.315 4.527 0.012 0.000 0.282 339 F C -0.233 175.191 175.800 -0.627 0.000 0.923 339 F CA 0.493 58.084 58.000 -0.680 0.000 0.977 339 F CB -1.743 37.040 39.000 -0.361 0.000 0.954 339 F HN 0.312 nan 8.300 nan 0.000 0.695 340 D N 0.067 120.280 120.400 -0.311 0.000 3.032 340 D HA 0.027 4.674 4.640 0.012 0.000 0.241 340 D C 0.143 176.409 176.300 -0.058 0.000 1.196 340 D CA -0.170 53.753 54.000 -0.128 0.000 0.927 340 D CB -0.658 40.097 40.800 -0.074 0.000 1.129 340 D HN 0.435 nan 8.370 nan 0.000 0.458 341 Y N 0.758 121.123 120.300 0.109 0.000 2.683 341 Y HA 0.003 4.560 4.550 0.012 0.000 0.340 341 Y C 1.661 177.595 175.900 0.057 0.000 1.245 341 Y CA -0.569 57.580 58.100 0.082 0.000 1.485 341 Y CB 0.622 39.133 38.460 0.085 0.000 1.328 341 Y HN -0.217 nan 8.280 nan 0.000 0.603 342 R N 3.842 124.472 120.500 0.216 0.000 2.484 342 R HA -0.000 4.347 4.340 0.012 0.000 0.293 342 R C -1.893 174.480 176.300 0.122 0.000 1.023 342 R CA -1.282 54.895 56.100 0.129 0.000 1.037 342 R CB -0.065 30.291 30.300 0.093 0.000 0.951 342 R HN 0.461 nan 8.270 nan 0.000 0.418 343 P HA -0.271 nan 4.420 nan 0.000 0.216 343 P C 1.191 178.526 177.300 0.058 0.000 1.154 343 P CA 1.302 64.449 63.100 0.079 0.000 0.865 343 P CB 0.126 31.862 31.700 0.060 0.000 0.789 344 Q N -0.875 118.955 119.800 0.050 0.000 2.436 344 Q HA -0.126 4.221 4.340 0.012 0.000 0.209 344 Q C 0.694 176.711 176.000 0.027 0.000 0.965 344 Q CA 1.422 57.248 55.803 0.037 0.000 0.910 344 Q CB -0.893 27.867 28.738 0.037 0.000 0.980 344 Q HN 0.245 nan 8.270 nan 0.000 0.491 345 D N 1.034 121.449 120.400 0.026 0.000 2.323 345 D HA 0.172 4.819 4.640 0.012 0.000 0.209 345 D C 0.326 176.592 176.300 -0.056 0.000 0.973 345 D CA 0.216 54.212 54.000 -0.007 0.000 0.874 345 D CB 0.274 41.075 40.800 0.002 0.000 0.930 345 D HN 0.301 nan 8.370 nan 0.000 0.521 346 I N 1.337 121.883 120.570 -0.040 0.000 2.396 346 I HA 0.089 4.266 4.170 0.012 0.000 0.289 346 I C 1.281 177.366 176.117 -0.053 0.000 1.056 346 I CA -0.159 61.093 61.300 -0.081 0.000 1.365 346 I CB 1.262 39.245 38.000 -0.028 0.000 1.407 346 I HN -0.195 nan 8.210 nan 0.000 0.509 347 I N 6.122 126.640 120.570 -0.088 0.000 2.685 347 I HA 0.119 4.296 4.170 0.012 0.000 0.251 347 I C 0.317 176.383 176.117 -0.085 0.000 1.102 347 I CA 0.599 61.868 61.300 -0.051 0.000 1.442 347 I CB 0.245 38.205 38.000 -0.068 0.000 1.194 347 I HN 0.337 nan 8.210 nan 0.000 0.448 348 L N 1.626 122.751 121.223 -0.164 0.000 2.365 348 L HA 0.477 4.824 4.340 0.012 0.000 0.273 348 L C -1.279 175.490 176.870 -0.169 0.000 1.000 348 L CA -0.759 53.952 54.840 -0.216 0.000 0.819 348 L CB 2.798 44.679 42.059 -0.296 0.000 1.284 348 L HN 0.022 nan 8.230 nan 0.000 0.418 349 L N 3.459 124.606 121.223 -0.126 0.000 2.295 349 L HA 0.413 4.760 4.340 0.012 0.000 0.281 349 L C -0.015 176.795 176.870 -0.101 0.000 1.018 349 L CA 0.148 54.936 54.840 -0.086 0.000 0.841 349 L CB 0.460 42.508 42.059 -0.018 0.000 1.218 349 L HN 0.641 nan 8.230 nan 0.000 0.424 350 N N 4.308 122.939 118.700 -0.114 0.000 2.705 350 N HA -0.206 4.541 4.740 0.012 0.000 0.255 350 N C 0.971 176.408 175.510 -0.121 0.000 1.008 350 N CA 0.911 53.893 53.050 -0.113 0.000 0.742 350 N CB -0.966 37.455 38.487 -0.110 0.000 0.906 350 N HN 1.193 nan 8.380 nan 0.000 0.541 351 G N -1.648 107.057 108.800 -0.159 0.000 2.205 351 G HA2 -0.328 3.639 3.960 0.012 0.000 0.261 351 G HA3 -0.328 3.639 3.960 0.012 0.000 0.261 351 G C -0.223 174.532 174.900 -0.242 0.000 0.980 351 G CA 0.437 45.418 45.100 -0.199 0.000 0.632 351 G HN 0.432 nan 8.290 nan 0.000 0.533 352 E N 0.030 120.118 120.200 -0.187 0.000 2.191 352 E HA 0.556 4.913 4.350 0.012 0.000 0.278 352 E C 0.164 176.677 176.600 -0.146 0.000 0.972 352 E CA -0.776 55.544 56.400 -0.132 0.000 0.804 352 E CB 0.901 30.571 29.700 -0.049 0.000 1.110 352 E HN 0.375 nan 8.360 nan 0.000 0.394 353 Y N 0.000 120.282 120.300 -0.031 0.000 2.660 353 Y HA 0.000 4.557 4.550 0.012 0.000 0.201 353 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 353 Y CB 0.000 38.445 38.460 -0.024 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758