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_D DATA FIRST_RESID 1 DATA SEQUENCE AKIVLVLYDA GKHAADEEKL YGCTENKLGI ANWLKDQGHE LITTSDKEGX 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 0.000 177.708 177.584 0.206 0.000 1.274 1 A CA 0.000 52.203 52.037 0.277 0.000 0.836 1 A CB 0.000 19.186 19.000 0.310 0.000 0.831 2 K N 1.382 121.876 120.400 0.157 0.000 2.240 2 K HA 0.678 5.003 4.320 0.008 0.000 0.271 2 K C -1.507 175.153 176.600 0.100 0.000 1.018 2 K CA -0.428 55.931 56.287 0.119 0.000 0.874 2 K CB 0.476 33.042 32.500 0.109 0.000 1.098 2 K HN 0.515 nan 8.250 nan 0.000 0.458 3 I N 4.473 125.096 120.570 0.088 0.000 2.389 3 I HA 0.195 4.370 4.170 0.008 0.000 0.288 3 I C -0.725 175.415 176.117 0.038 0.000 0.999 3 I CA -0.780 60.560 61.300 0.067 0.000 1.129 3 I CB 1.969 40.032 38.000 0.106 0.000 1.288 3 I HN 0.224 nan 8.210 nan 0.000 0.444 4 V N 7.015 126.944 119.914 0.026 0.000 2.370 4 V HA 0.408 4.533 4.120 0.008 0.000 0.279 4 V C -0.485 175.624 176.094 0.024 0.000 1.029 4 V CA -0.647 61.660 62.300 0.012 0.000 0.870 4 V CB 1.582 33.424 31.823 0.031 0.000 0.984 4 V HN 0.424 nan 8.190 nan 0.000 0.451 5 L N 7.520 128.758 121.223 0.026 0.000 2.316 5 L HA 0.646 4.991 4.340 0.008 0.000 0.280 5 L C -0.508 176.394 176.870 0.054 0.000 1.006 5 L CA -0.060 54.806 54.840 0.044 0.000 0.836 5 L CB 1.696 43.788 42.059 0.056 0.000 1.221 5 L HN 0.431 nan 8.230 nan 0.000 0.418 6 V N 6.908 126.861 119.914 0.066 0.000 2.334 6 V HA 0.527 4.652 4.120 0.008 0.000 0.281 6 V C 0.295 176.463 176.094 0.125 0.000 1.016 6 V CA -0.310 62.043 62.300 0.087 0.000 0.832 6 V CB 0.819 32.687 31.823 0.075 0.000 0.999 6 V HN 0.772 nan 8.190 nan 0.000 0.439 7 L N 3.934 125.257 121.223 0.167 0.000 2.816 7 L HA 0.729 5.074 4.340 0.008 0.000 0.245 7 L C -0.669 176.410 176.870 0.350 0.000 1.687 7 L CA -1.027 53.962 54.840 0.248 0.000 1.762 7 L CB 1.353 43.526 42.059 0.190 0.000 2.007 7 L HN 0.683 nan 8.230 nan 0.000 0.558 8 Y N -2.317 117.991 120.300 0.013 0.000 2.605 8 Y HA 0.565 5.120 4.550 0.009 0.000 0.343 8 Y C -1.371 174.475 175.900 -0.090 0.000 1.036 8 Y CA -1.428 56.577 58.100 -0.159 0.000 1.065 8 Y CB 1.027 39.075 38.460 -0.687 0.000 1.288 8 Y HN 0.249 nan 8.280 nan 0.000 0.481 9 D N 1.746 122.003 120.400 -0.239 0.000 2.325 9 D HA 0.265 4.910 4.640 0.008 0.000 0.251 9 D C 0.456 176.532 176.300 -0.373 0.000 1.196 9 D CA 0.182 54.013 54.000 -0.282 0.000 0.866 9 D CB 1.759 42.506 40.800 -0.087 0.000 1.101 9 D HN 0.813 nan 8.370 nan 0.000 0.476 10 A N 2.558 125.075 122.820 -0.505 0.000 2.208 10 A HA 0.358 4.684 4.320 0.008 0.000 0.209 10 A C 1.500 179.074 177.584 -0.017 0.000 1.161 10 A CA 0.817 52.727 52.037 -0.211 0.000 0.782 10 A CB -0.391 18.478 19.000 -0.219 0.000 0.816 10 A HN 0.749 nan 8.150 nan 0.000 0.477 11 G N 1.118 109.860 108.800 -0.097 0.000 2.583 11 G HA2 -0.453 3.512 3.960 0.008 0.000 0.292 11 G HA3 -0.453 3.512 3.960 0.008 0.000 0.292 11 G C 1.277 176.081 174.900 -0.160 0.000 1.203 11 G CA 0.848 45.880 45.100 -0.113 0.000 0.987 11 G HN 0.855 nan 8.290 nan 0.000 0.554 12 K N 0.991 121.226 120.400 -0.275 0.000 2.209 12 K HA -0.145 4.180 4.320 0.008 0.000 0.204 12 K C 1.976 178.438 176.600 -0.229 0.000 1.048 12 K CA 2.473 58.603 56.287 -0.262 0.000 0.940 12 K CB -0.670 31.657 32.500 -0.289 0.000 0.729 12 K HN 0.787 nan 8.250 nan 0.000 0.451 13 H N 0.861 119.905 119.070 -0.043 0.000 2.456 13 H HA 0.024 4.585 4.556 0.009 0.000 0.296 13 H C 2.152 177.443 175.328 -0.061 0.000 1.079 13 H CA 1.376 57.398 56.048 -0.044 0.000 1.322 13 H CB -0.218 29.526 29.762 -0.031 0.000 1.388 13 H HN 0.440 nan 8.280 nan 0.000 0.538 14 A N 1.370 124.200 122.820 0.015 0.000 1.902 14 A HA -0.049 4.276 4.320 0.008 0.000 0.217 14 A C 2.719 180.278 177.584 -0.042 0.000 1.181 14 A CA 1.621 53.636 52.037 -0.037 0.000 0.623 14 A CB -0.716 18.239 19.000 -0.074 0.000 0.818 14 A HN 0.431 nan 8.150 nan 0.000 0.443 15 A N -0.103 122.691 122.820 -0.044 0.000 1.930 15 A HA -0.131 4.194 4.320 0.008 0.000 0.217 15 A C 1.721 179.287 177.584 -0.031 0.000 1.175 15 A CA 1.755 53.769 52.037 -0.039 0.000 0.627 15 A CB -0.498 18.475 19.000 -0.044 0.000 0.815 15 A HN 0.445 nan 8.150 nan 0.000 0.443 16 D N -0.483 119.904 120.400 -0.021 0.000 2.117 16 D HA -0.032 4.613 4.640 0.008 0.000 0.197 16 D C 0.629 176.916 176.300 -0.021 0.000 0.987 16 D CA 1.352 55.347 54.000 -0.008 0.000 0.829 16 D CB 0.042 40.858 40.800 0.026 0.000 0.961 16 D HN 0.490 nan 8.370 nan 0.000 0.460 17 E N -0.032 120.147 120.200 -0.034 0.000 2.244 17 E HA 0.121 4.476 4.350 0.008 0.000 0.260 17 E C -0.000 176.526 176.600 -0.122 0.000 0.884 17 E CA -0.244 56.114 56.400 -0.069 0.000 0.777 17 E CB 1.483 31.143 29.700 -0.066 0.000 1.197 17 E HN -0.118 nan 8.360 nan 0.000 0.416 18 E N 2.940 123.058 120.200 -0.137 0.000 2.208 18 E HA -0.082 4.273 4.350 0.008 0.000 0.193 18 E C 0.532 176.874 176.600 -0.429 0.000 0.988 18 E CA 0.734 57.026 56.400 -0.180 0.000 0.828 18 E CB 0.358 30.000 29.700 -0.097 0.000 0.763 18 E HN 0.357 nan 8.360 nan 0.000 0.478 19 K N 0.194 120.323 120.400 -0.453 0.000 2.487 19 K HA 0.020 4.345 4.320 0.008 0.000 0.192 19 K C 0.274 176.438 176.600 -0.726 0.000 1.027 19 K CA -0.190 55.637 56.287 -0.767 0.000 1.054 19 K CB 0.239 32.549 32.500 -0.316 0.000 0.824 19 K HN 0.013 nan 8.250 nan 0.000 0.510 20 L N 1.575 122.537 121.223 -0.436 0.000 2.382 20 L HA 0.062 4.407 4.340 0.008 0.000 0.259 20 L C 0.144 176.918 176.870 -0.160 0.000 1.291 20 L CA 0.315 55.025 54.840 -0.217 0.000 1.176 20 L CB -0.438 41.559 42.059 -0.104 0.000 1.373 20 L HN 0.152 nan 8.230 nan 0.000 0.426 21 Y N 1.248 121.567 120.300 0.030 0.000 2.337 21 Y HA 0.028 4.583 4.550 0.008 0.000 0.293 21 Y C 2.155 178.095 175.900 0.067 0.000 1.123 21 Y CA 0.597 58.722 58.100 0.041 0.000 1.201 21 Y CB 0.039 38.525 38.460 0.043 0.000 1.011 21 Y HN 0.612 nan 8.280 nan 0.000 0.545 22 G N -0.153 108.798 108.800 0.252 0.000 3.186 22 G HA2 0.043 4.008 3.960 0.008 0.000 0.214 22 G HA3 0.043 4.008 3.960 0.008 0.000 0.214 22 G C 0.071 175.128 174.900 0.261 0.000 1.222 22 G CA 0.225 45.477 45.100 0.254 0.000 0.921 22 G HN 0.386 nan 8.290 nan 0.000 0.504 23 C N -2.247 117.106 119.300 0.088 0.000 2.719 23 C HA 0.758 5.223 4.460 0.008 0.000 0.327 23 C C 1.978 176.913 174.990 -0.091 0.000 1.238 23 C CA 0.125 59.035 59.018 -0.180 0.000 1.727 23 C CB 1.382 28.842 27.740 -0.467 0.000 2.256 23 C HN 0.295 nan 8.230 nan 0.000 0.489 24 T N -1.128 113.343 114.554 -0.138 0.000 2.788 24 T HA -0.158 4.197 4.350 0.008 0.000 0.268 24 T C 1.077 175.754 174.700 -0.039 0.000 1.044 24 T CA 2.117 64.188 62.100 -0.048 0.000 1.139 24 T CB -0.543 68.301 68.868 -0.040 0.000 0.867 24 T HN 0.834 nan 8.240 nan 0.000 0.454 25 E N 1.774 121.926 120.200 -0.080 0.000 2.153 25 E HA -0.028 4.327 4.350 0.008 0.000 0.194 25 E C 1.874 178.467 176.600 -0.011 0.000 0.988 25 E CA 1.094 57.465 56.400 -0.050 0.000 0.811 25 E CB -0.148 29.507 29.700 -0.075 0.000 0.746 25 E HN 0.519 nan 8.360 nan 0.000 0.466 26 N N -0.177 118.524 118.700 0.003 0.000 2.220 26 N HA 0.077 4.822 4.740 0.008 0.000 0.195 26 N C -0.618 174.966 175.510 0.123 0.000 1.123 26 N CA 0.130 53.218 53.050 0.063 0.000 0.874 26 N CB 0.555 39.073 38.487 0.051 0.000 0.995 26 N HN 0.012 nan 8.380 nan 0.000 0.498 27 K N 1.039 121.495 120.400 0.092 0.000 3.071 27 K HA -0.190 4.135 4.320 0.008 0.000 0.262 27 K C -0.152 176.522 176.600 0.124 0.000 0.977 27 K CA 0.216 56.562 56.287 0.099 0.000 0.721 27 K CB -1.746 30.805 32.500 0.086 0.000 1.293 27 K HN 0.207 nan 8.250 nan 0.000 0.475 28 L N -2.612 118.705 121.223 0.157 0.000 4.555 28 L HA -0.342 4.003 4.340 0.008 0.000 0.431 28 L C 1.083 177.941 176.870 -0.019 0.000 1.136 28 L CA 1.016 55.928 54.840 0.120 0.000 0.972 28 L CB -1.787 40.311 42.059 0.066 0.000 1.999 28 L HN 0.875 nan 8.230 nan 0.000 0.900 29 G N 0.384 109.254 108.800 0.117 0.000 2.203 29 G HA2 -0.335 3.630 3.960 0.008 0.000 0.263 29 G HA3 -0.335 3.630 3.960 0.008 0.000 0.263 29 G C 0.529 175.430 174.900 0.002 0.000 1.012 29 G CA 0.628 45.753 45.100 0.041 0.000 0.749 29 G HN 0.902 nan 8.290 nan 0.000 0.512 30 I N -3.951 116.663 120.570 0.074 0.000 4.154 30 I HA 0.689 4.864 4.170 0.008 0.000 0.334 30 I C 2.046 178.327 176.117 0.274 0.000 1.371 30 I CA 0.656 62.066 61.300 0.183 0.000 1.110 30 I CB 0.076 38.188 38.000 0.186 0.000 1.085 30 I HN 0.093 nan 8.210 nan 0.000 0.398 31 A N 2.408 125.338 122.820 0.184 0.000 1.908 31 A HA -0.177 4.148 4.320 0.008 0.000 0.218 31 A C 2.000 179.674 177.584 0.150 0.000 1.181 31 A CA 2.133 54.262 52.037 0.153 0.000 0.627 31 A CB -0.684 18.381 19.000 0.108 0.000 0.818 31 A HN 0.542 nan 8.150 nan 0.000 0.445 32 N N -1.768 117.026 118.700 0.157 0.000 2.207 32 N HA -0.141 4.604 4.740 0.008 0.000 0.182 32 N C 1.436 177.048 175.510 0.169 0.000 1.020 32 N CA 1.282 54.412 53.050 0.133 0.000 0.858 32 N CB -0.574 37.981 38.487 0.114 0.000 0.991 32 N HN 0.756 nan 8.380 nan 0.000 0.427 33 W N 2.312 123.644 121.300 0.053 0.000 2.318 33 W HA -0.082 4.583 4.660 0.009 0.000 0.313 33 W C 1.918 178.494 176.519 0.096 0.000 1.221 33 W CA 1.234 58.619 57.345 0.068 0.000 1.266 33 W CB -0.493 29.010 29.460 0.073 0.000 1.150 33 W HN -0.025 nan 8.180 nan 0.000 0.496 34 L N 0.932 122.260 121.223 0.174 0.000 2.027 34 L HA -0.243 4.102 4.340 0.008 0.000 0.206 34 L C 2.897 179.734 176.870 -0.054 0.000 1.074 34 L CA 1.941 56.803 54.840 0.036 0.000 0.745 34 L CB -1.156 41.036 42.059 0.221 0.000 0.898 34 L HN -0.007 nan 8.230 nan 0.000 0.433 35 K N 0.189 120.583 120.400 -0.010 0.000 2.063 35 K HA -0.275 4.050 4.320 0.008 0.000 0.208 35 K C 1.546 178.076 176.600 -0.117 0.000 1.048 35 K CA 2.005 58.263 56.287 -0.048 0.000 0.928 35 K CB -0.489 32.008 32.500 -0.005 0.000 0.713 35 K HN 0.253 nan 8.250 nan 0.000 0.442 36 D N 0.968 121.295 120.400 -0.121 0.000 2.263 36 D HA -0.115 4.531 4.640 0.008 0.000 0.208 36 D C 1.360 177.516 176.300 -0.241 0.000 0.971 36 D CA 0.888 54.801 54.000 -0.145 0.000 0.867 36 D CB 0.203 40.941 40.800 -0.104 0.000 0.929 36 D HN 0.451 nan 8.370 nan 0.000 0.492 37 Q N -1.153 118.430 119.800 -0.361 0.000 2.360 37 Q HA 0.206 4.551 4.340 0.008 0.000 0.202 37 Q C 0.930 176.526 176.000 -0.673 0.000 0.915 37 Q CA 0.352 55.851 55.803 -0.507 0.000 0.943 37 Q CB 0.872 29.235 28.738 -0.625 0.000 1.064 37 Q HN 0.278 nan 8.270 nan 0.000 0.511 38 G N 1.195 109.707 108.800 -0.479 0.000 2.136 38 G HA2 -0.213 3.752 3.960 0.008 0.000 0.242 38 G HA3 -0.213 3.752 3.960 0.008 0.000 0.242 38 G C -0.204 174.412 174.900 -0.473 0.000 0.989 38 G CA -0.132 44.711 45.100 -0.428 0.000 0.682 38 G HN 0.376 nan 8.290 nan 0.000 0.522 39 H N 0.083 119.024 119.070 -0.214 0.000 2.483 39 H HA 0.528 5.089 4.556 0.008 0.000 0.338 39 H C 0.144 175.434 175.328 -0.064 0.000 1.152 39 H CA -0.296 55.658 56.048 -0.157 0.000 1.264 39 H CB 1.502 31.132 29.762 -0.220 0.000 1.510 39 H HN 0.456 nan 8.280 nan 0.000 0.530 40 E N 2.163 122.434 120.200 0.118 0.000 2.146 40 E HA 0.249 4.604 4.350 0.008 0.000 0.282 40 E C -1.173 175.475 176.600 0.079 0.000 0.989 40 E CA -0.869 55.575 56.400 0.074 0.000 0.799 40 E CB 0.766 30.502 29.700 0.060 0.000 1.088 40 E HN 0.212 nan 8.360 nan 0.000 0.397 41 L N 6.131 127.390 121.223 0.059 0.000 2.287 41 L HA 0.424 4.769 4.340 0.008 0.000 0.287 41 L C -1.427 175.438 176.870 -0.008 0.000 1.022 41 L CA -0.487 54.382 54.840 0.049 0.000 0.814 41 L CB 1.117 43.224 42.059 0.079 0.000 1.217 41 L HN 0.532 nan 8.230 nan 0.000 0.420 42 I N 4.406 124.941 120.570 -0.058 0.000 2.321 42 I HA 0.435 4.610 4.170 0.008 0.000 0.291 42 I C 0.034 176.105 176.117 -0.077 0.000 0.998 42 I CA 0.221 61.430 61.300 -0.151 0.000 1.227 42 I CB 1.690 39.440 38.000 -0.417 0.000 1.368 42 I HN 0.589 nan 8.210 nan 0.000 0.466 43 T N 4.198 118.725 114.554 -0.045 0.000 2.797 43 T HA 0.658 5.013 4.350 0.008 0.000 0.279 43 T C -0.171 174.531 174.700 0.004 0.000 0.991 43 T CA -0.632 61.466 62.100 -0.002 0.000 0.979 43 T CB 1.477 70.357 68.868 0.020 0.000 0.943 43 T HN 0.620 nan 8.240 nan 0.000 0.444 44 T N 0.372 114.944 114.554 0.030 0.000 2.868 44 T HA 0.460 4.815 4.350 0.008 0.000 0.306 44 T C 0.289 175.040 174.700 0.085 0.000 1.224 44 T CA -0.573 61.558 62.100 0.053 0.000 1.012 44 T CB 1.593 70.500 68.868 0.064 0.000 1.221 44 T HN 0.341 nan 8.240 nan 0.000 0.499 45 S N 1.225 116.984 115.700 0.098 0.000 2.540 45 S HA 0.195 4.670 4.470 0.008 0.000 0.222 45 S C 0.046 174.739 174.600 0.155 0.000 1.008 45 S CA -0.264 58.030 58.200 0.156 0.000 0.939 45 S CB 0.175 63.458 63.200 0.139 0.000 0.865 45 S HN 0.757 nan 8.310 nan 0.000 0.499 46 D N 2.802 123.269 120.400 0.113 0.000 2.402 46 D HA 0.184 4.829 4.640 0.008 0.000 0.235 46 D C 0.639 176.995 176.300 0.093 0.000 1.226 46 D CA 0.057 54.116 54.000 0.099 0.000 0.918 46 D CB 0.270 41.121 40.800 0.085 0.000 1.043 46 D HN 0.349 nan 8.370 nan 0.000 0.506 47 K N 0.977 121.430 120.400 0.088 0.000 2.438 47 K HA 0.327 4.652 4.320 0.008 0.000 0.206 47 K C -0.052 176.590 176.600 0.070 0.000 1.081 47 K CA -0.453 55.882 56.287 0.079 0.000 1.053 47 K CB 0.725 33.267 32.500 0.070 0.000 0.908 47 K HN 0.049 nan 8.250 nan 0.000 0.556 48 E N 0.618 120.854 120.200 0.060 0.000 2.244 48 E HA 0.691 5.046 4.350 0.008 0.000 0.266 48 E C -0.128 176.495 176.600 0.038 0.000 0.914 48 E CA -0.160 56.267 56.400 0.045 0.000 0.794 48 E CB 2.001 31.723 29.700 0.037 0.000 1.210 48 E HN 0.345 nan 8.360 nan 0.000 0.414 52 S N -0.727 114.993 115.700 0.034 0.000 2.576 52 S HA 0.148 4.623 4.470 0.008 0.000 0.272 52 S C 1.803 176.443 174.600 0.068 0.000 1.352 52 S CA -0.316 57.915 58.200 0.052 0.000 1.021 52 S CB 1.390 64.624 63.200 0.058 0.000 0.887 52 S HN -0.005 nan 8.310 nan 0.000 0.542 53 V N 2.259 122.230 119.914 0.096 0.000 2.427 53 V HA -0.123 4.002 4.120 0.008 0.000 0.248 53 V C 2.370 178.604 176.094 0.232 0.000 1.051 53 V CA 1.825 64.221 62.300 0.159 0.000 1.048 53 V CB -1.225 30.696 31.823 0.163 0.000 0.666 53 V HN 0.860 nan 8.190 nan 0.000 0.456 54 L N 0.600 121.918 121.223 0.159 0.000 2.012 54 L HA -0.213 4.132 4.340 0.008 0.000 0.210 54 L C 2.109 179.059 176.870 0.132 0.000 1.073 54 L CA 2.183 57.112 54.840 0.148 0.000 0.748 54 L CB -0.998 41.124 42.059 0.105 0.000 0.891 54 L HN 0.320 nan 8.230 nan 0.000 0.431 55 D N -0.937 119.516 120.400 0.089 0.000 2.178 55 D HA -0.188 4.457 4.640 0.008 0.000 0.202 55 D C 2.140 178.452 176.300 0.020 0.000 0.974 55 D CA 1.199 55.232 54.000 0.055 0.000 0.841 55 D CB -0.026 40.797 40.800 0.039 0.000 0.953 55 D HN 0.590 nan 8.370 nan 0.000 0.478 56 Q N -0.258 119.533 119.800 -0.015 0.000 2.135 56 Q HA -0.148 4.197 4.340 0.008 0.000 0.204 56 Q C 1.633 177.482 176.000 -0.251 0.000 0.981 56 Q CA 1.025 56.731 55.803 -0.162 0.000 0.856 56 Q CB -0.001 28.575 28.738 -0.270 0.000 0.902 56 Q HN 0.533 nan 8.270 nan 0.000 0.425 57 H N -0.937 118.155 119.070 0.037 0.000 2.592 57 H HA 0.144 4.705 4.556 0.008 0.000 0.265 57 H C 1.878 177.230 175.328 0.039 0.000 0.955 57 H CA 0.134 56.206 56.048 0.039 0.000 1.175 57 H CB 0.479 30.267 29.762 0.042 0.000 1.433 57 H HN 0.227 nan 8.280 nan 0.000 0.537 58 I N 1.538 122.181 120.570 0.121 0.000 2.163 58 I HA -0.182 3.993 4.170 0.008 0.000 0.243 58 I C -0.576 175.583 176.117 0.069 0.000 1.085 58 I CA 1.117 62.470 61.300 0.088 0.000 1.347 58 I CB -0.920 37.123 38.000 0.071 0.000 1.044 58 I HN 0.139 nan 8.210 nan 0.000 0.408 59 P HA -0.181 nan 4.420 nan 0.000 0.217 59 P C 0.412 177.743 177.300 0.052 0.000 1.148 59 P CA 1.647 64.772 63.100 0.042 0.000 0.828 59 P CB -0.141 31.573 31.700 0.024 0.000 0.783 60 D N -2.662 117.778 120.400 0.066 0.000 2.563 60 D HA 0.172 4.817 4.640 0.008 0.000 0.237 60 D C -0.009 176.347 176.300 0.092 0.000 1.282 60 D CA -0.526 53.519 54.000 0.075 0.000 0.816 60 D CB -0.513 40.329 40.800 0.071 0.000 1.066 60 D HN -0.071 nan 8.370 nan 0.000 0.501 61 A N 0.665 123.540 122.820 0.092 0.000 2.454 61 A HA 0.204 4.529 4.320 0.008 0.000 0.260 61 A C 0.895 178.520 177.584 0.070 0.000 1.106 61 A CA -0.234 51.854 52.037 0.085 0.000 0.780 61 A CB 0.435 19.481 19.000 0.077 0.000 1.044 61 A HN 0.084 nan 8.150 nan 0.000 0.498 62 D N 1.516 121.964 120.400 0.080 0.000 2.194 62 D HA 0.076 4.721 4.640 0.008 0.000 0.204 62 D C 0.192 176.481 176.300 -0.019 0.000 0.964 62 D CA 1.466 55.517 54.000 0.085 0.000 0.846 62 D CB 0.230 41.134 40.800 0.173 0.000 0.962 62 D HN 0.588 nan 8.370 nan 0.000 0.490 63 I N 0.804 121.351 120.570 -0.038 0.000 2.619 63 I HA 0.318 4.493 4.170 0.008 0.000 0.292 63 I C -0.818 175.266 176.117 -0.055 0.000 1.100 63 I CA -0.636 60.588 61.300 -0.127 0.000 1.043 63 I CB 2.983 40.865 38.000 -0.195 0.000 1.239 63 I HN -0.310 nan 8.210 nan 0.000 0.420 64 I N 6.250 126.782 120.570 -0.065 0.000 2.436 64 I HA 0.490 4.665 4.170 0.008 0.000 0.289 64 I C -0.716 175.381 176.117 -0.033 0.000 1.010 64 I CA -0.511 60.776 61.300 -0.022 0.000 1.098 64 I CB 2.020 40.019 38.000 -0.001 0.000 1.266 64 I HN 0.335 nan 8.210 nan 0.000 0.434 65 I N 5.353 125.920 120.570 -0.005 0.000 2.404 65 I HA 0.435 4.610 4.170 0.008 0.000 0.293 65 I C 0.168 176.302 176.117 0.028 0.000 0.992 65 I CA -0.295 61.006 61.300 0.001 0.000 1.149 65 I CB 2.048 40.054 38.000 0.010 0.000 1.315 65 I HN 0.591 nan 8.210 nan 0.000 0.446 66 T N 0.636 115.211 114.554 0.035 0.000 2.907 66 T HA 0.603 4.958 4.350 0.008 0.000 0.290 66 T C -0.467 174.243 174.700 0.016 0.000 1.066 66 T CA -0.787 61.339 62.100 0.043 0.000 1.012 66 T CB 2.132 71.081 68.868 0.136 0.000 1.184 66 T HN 0.511 nan 8.240 nan 0.000 0.522 67 T N 1.371 115.902 114.554 -0.040 0.000 2.861 67 T HA 0.546 4.901 4.350 0.008 0.000 0.287 67 T C -2.050 172.533 174.700 -0.196 0.000 1.003 67 T CA -2.203 59.878 62.100 -0.031 0.000 0.977 67 T CB 1.661 70.597 68.868 0.114 0.000 0.996 67 T HN 0.449 nan 8.240 nan 0.000 0.448 68 P HA 0.087 nan 4.420 nan 0.000 0.233 68 P C 0.976 178.030 177.300 -0.409 0.000 1.167 68 P CA 0.611 63.478 63.100 -0.388 0.000 0.770 68 P CB -0.054 31.420 31.700 -0.376 0.000 0.837 69 F N -1.428 118.479 119.950 -0.071 0.000 2.512 69 F HA 0.066 4.598 4.527 0.008 0.000 0.296 69 F C 1.250 177.056 175.800 0.010 0.000 1.110 69 F CA 0.791 58.775 58.000 -0.026 0.000 1.446 69 F CB -0.378 38.559 39.000 -0.106 0.000 1.092 69 F HN 0.002 nan 8.300 nan 0.000 0.554 70 H N 0.142 119.190 119.070 -0.037 0.000 2.490 70 H HA 0.273 4.834 4.556 0.008 0.000 0.230 70 H C -2.731 172.505 175.328 -0.153 0.000 1.417 70 H CA -2.812 53.200 56.048 -0.060 0.000 1.449 70 H CB 0.523 30.286 29.762 0.002 0.000 1.649 70 H HN -0.235 nan 8.280 nan 0.000 0.519 71 P HA 0.202 nan 4.420 nan 0.000 0.276 71 P C -0.381 176.613 177.300 -0.510 0.000 1.243 71 P CA -0.273 62.396 63.100 -0.718 0.000 0.768 71 P CB 1.116 32.193 31.700 -1.039 0.000 0.856 72 A N 4.764 127.396 122.820 -0.313 0.000 2.347 72 A HA 0.265 4.590 4.320 0.008 0.000 0.287 72 A C -0.500 177.065 177.584 -0.032 0.000 1.199 72 A CA -0.387 51.602 52.037 -0.081 0.000 0.851 72 A CB -0.566 18.441 19.000 0.012 0.000 1.118 72 A HN 0.449 nan 8.150 nan 0.000 0.525 73 Y N 3.056 123.402 120.300 0.076 0.000 2.537 73 Y HA 0.136 4.691 4.550 0.008 0.000 0.339 73 Y C 0.625 176.573 175.900 0.080 0.000 1.066 73 Y CA -0.151 58.013 58.100 0.107 0.000 1.357 73 Y CB 0.525 39.021 38.460 0.059 0.000 1.175 73 Y HN 0.441 nan 8.280 nan 0.000 0.525 74 I N 5.094 125.763 120.570 0.165 0.000 2.243 74 I HA 0.047 4.222 4.170 0.008 0.000 0.297 74 I C 0.675 176.858 176.117 0.110 0.000 1.161 74 I CA -0.332 61.029 61.300 0.102 0.000 1.298 74 I CB -1.042 36.979 38.000 0.035 0.000 1.475 74 I HN 0.550 nan 8.210 nan 0.000 0.561 75 T N 1.112 115.733 114.554 0.112 0.000 2.849 75 T HA 0.207 4.562 4.350 0.008 0.000 0.284 75 T C 1.354 176.070 174.700 0.026 0.000 1.004 75 T CA -0.638 61.502 62.100 0.068 0.000 1.021 75 T CB 1.980 70.873 68.868 0.040 0.000 1.013 75 T HN 0.395 nan 8.240 nan 0.000 0.527 76 K N 0.597 120.939 120.400 -0.096 0.000 2.034 76 K HA -0.253 4.072 4.320 0.008 0.000 0.214 76 K C 2.005 178.513 176.600 -0.153 0.000 1.051 76 K CA 2.409 58.485 56.287 -0.351 0.000 0.931 76 K CB -0.676 31.430 32.500 -0.655 0.000 0.715 76 K HN 0.829 nan 8.250 nan 0.000 0.446 77 E N 0.641 120.782 120.200 -0.099 0.000 2.051 77 E HA -0.142 4.213 4.350 0.008 0.000 0.192 77 E C 2.156 178.773 176.600 0.029 0.000 0.991 77 E CA 1.566 57.949 56.400 -0.028 0.000 0.799 77 E CB -0.072 29.612 29.700 -0.027 0.000 0.748 77 E HN 0.303 nan 8.360 nan 0.000 0.449 78 R N -0.234 120.289 120.500 0.039 0.000 2.081 78 R HA -0.079 4.266 4.340 0.008 0.000 0.235 78 R C 2.561 178.909 176.300 0.080 0.000 1.131 78 R CA 1.572 57.708 56.100 0.060 0.000 0.960 78 R CB -0.472 29.868 30.300 0.067 0.000 0.856 78 R HN 0.287 nan 8.270 nan 0.000 0.436 79 I N 0.978 121.617 120.570 0.116 0.000 2.226 79 I HA -0.282 3.893 4.170 0.008 0.000 0.245 79 I C 1.602 177.806 176.117 0.145 0.000 1.100 79 I CA 1.317 62.707 61.300 0.150 0.000 1.374 79 I CB -0.295 37.864 38.000 0.265 0.000 1.057 79 I HN 0.084 nan 8.210 nan 0.000 0.413 80 D N 0.890 121.397 120.400 0.178 0.000 2.123 80 D HA -0.170 4.475 4.640 0.008 0.000 0.196 80 D C 2.110 178.457 176.300 0.078 0.000 0.992 80 D CA 1.178 55.258 54.000 0.134 0.000 0.833 80 D CB -0.167 40.702 40.800 0.116 0.000 0.954 80 D HN 0.141 nan 8.370 nan 0.000 0.455 81 K N 0.256 120.695 120.400 0.065 0.000 2.365 81 K HA 0.165 4.490 4.320 0.008 0.000 0.197 81 K C 0.558 177.187 176.600 0.047 0.000 1.042 81 K CA 0.101 56.417 56.287 0.048 0.000 0.987 81 K CB 0.087 32.611 32.500 0.040 0.000 0.779 81 K HN 0.006 nan 8.250 nan 0.000 0.484 82 A N 2.551 125.403 122.820 0.053 0.000 2.990 82 A HA 0.108 4.433 4.320 0.008 0.000 0.282 82 A C 0.841 178.452 177.584 0.044 0.000 1.688 82 A CA -0.175 51.891 52.037 0.049 0.000 1.391 82 A CB 0.004 19.033 19.000 0.048 0.000 1.112 82 A HN -0.096 nan 8.150 nan 0.000 0.588 83 K N 0.953 121.379 120.400 0.043 0.000 2.362 83 K HA -0.045 4.280 4.320 0.008 0.000 0.200 83 K C 0.849 177.475 176.600 0.044 0.000 1.046 83 K CA 1.265 57.576 56.287 0.040 0.000 0.952 83 K CB 0.070 32.592 32.500 0.037 0.000 0.753 83 K HN 0.686 nan 8.250 nan 0.000 0.466 84 K N 0.164 120.595 120.400 0.052 0.000 2.374 84 K HA 0.125 4.450 4.320 0.008 0.000 0.202 84 K C -0.057 176.584 176.600 0.068 0.000 1.040 84 K CA -0.425 55.902 56.287 0.066 0.000 1.085 84 K CB 0.382 32.928 32.500 0.077 0.000 0.873 84 K HN -0.107 nan 8.250 nan 0.000 0.539 85 L N 2.033 123.284 121.223 0.046 0.000 2.513 85 L HA -0.043 4.302 4.340 0.008 0.000 0.272 85 L C 0.527 177.414 176.870 0.027 0.000 1.187 85 L CA 1.158 56.014 54.840 0.026 0.000 0.895 85 L CB 0.408 42.474 42.059 0.011 0.000 1.147 85 L HN 0.017 nan 8.230 nan 0.000 0.483 86 K N 4.136 124.547 120.400 0.018 0.000 2.474 86 K HA 0.327 4.652 4.320 0.008 0.000 0.204 86 K C -1.003 175.572 176.600 -0.040 0.000 1.220 86 K CA -0.267 56.062 56.287 0.071 0.000 0.966 86 K CB 0.677 33.358 32.500 0.301 0.000 1.049 86 K HN 0.409 nan 8.250 nan 0.000 0.554 87 L N 0.875 121.981 121.223 -0.195 0.000 2.526 87 L HA 0.407 4.752 4.340 0.008 0.000 0.263 87 L C -1.895 174.838 176.870 -0.229 0.000 0.943 87 L CA -0.750 53.912 54.840 -0.297 0.000 0.859 87 L CB 2.277 43.928 42.059 -0.680 0.000 1.313 87 L HN -0.267 nan 8.230 nan 0.000 0.406 88 V N 5.160 124.962 119.914 -0.186 0.000 2.540 88 V HA 0.715 4.840 4.120 0.008 0.000 0.302 88 V C -0.592 175.410 176.094 -0.153 0.000 1.035 88 V CA -0.688 61.526 62.300 -0.143 0.000 0.873 88 V CB 1.953 33.709 31.823 -0.111 0.000 0.992 88 V HN 0.526 nan 8.190 nan 0.000 0.428 89 V N 4.885 124.726 119.914 -0.121 0.000 2.555 89 V HA 0.499 4.624 4.120 0.008 0.000 0.302 89 V C -0.271 175.787 176.094 -0.060 0.000 1.038 89 V CA -0.745 61.490 62.300 -0.109 0.000 0.887 89 V CB 2.157 33.916 31.823 -0.106 0.000 0.991 89 V HN 0.599 nan 8.190 nan 0.000 0.434 90 V N 3.573 123.448 119.914 -0.064 0.000 2.350 90 V HA 0.484 4.609 4.120 0.008 0.000 0.276 90 V C 0.787 176.834 176.094 -0.078 0.000 1.028 90 V CA -0.409 61.867 62.300 -0.040 0.000 0.860 90 V CB 1.378 33.179 31.823 -0.037 0.000 0.990 90 V HN 1.004 nan 8.190 nan 0.000 0.453 91 A N 4.589 127.365 122.820 -0.074 0.000 3.026 91 A HA 0.701 5.026 4.320 0.008 0.000 0.272 91 A C 0.957 178.328 177.584 -0.355 0.000 1.782 91 A CA 0.693 52.676 52.037 -0.090 0.000 1.451 91 A CB -0.884 18.119 19.000 0.004 0.000 1.081 91 A HN 1.534 nan 8.150 nan 0.000 0.611 92 G N -1.035 107.483 108.800 -0.471 0.000 2.291 92 G HA2 0.347 4.312 3.960 0.008 0.000 0.249 92 G HA3 0.347 4.312 3.960 0.008 0.000 0.249 92 G C -1.386 173.334 174.900 -0.301 0.000 1.340 92 G CA -0.045 44.524 45.100 -0.886 0.000 1.017 92 G HN 0.963 nan 8.290 nan 0.000 0.470 93 V N 0.604 120.395 119.914 -0.205 0.000 2.623 93 V HA 0.856 4.981 4.120 0.008 0.000 0.304 93 V C 0.481 176.531 176.094 -0.074 0.000 1.054 93 V CA 0.589 62.848 62.300 -0.069 0.000 0.882 93 V CB 1.076 32.911 31.823 0.021 0.000 1.002 93 V HN 2.668 nan 8.190 nan 0.000 0.424 94 G N 2.988 111.760 108.800 -0.047 0.000 3.160 94 G HA2 0.166 4.131 3.960 0.008 0.000 0.573 94 G HA3 0.166 4.131 3.960 0.008 0.000 0.573 94 G C -0.170 174.728 174.900 -0.004 0.000 1.286 94 G CA -0.091 44.990 45.100 -0.032 0.000 1.151 94 G HN 1.298 nan 8.290 nan 0.000 0.555 95 S N 0.261 115.925 115.700 -0.059 0.000 2.663 95 S HA 0.243 4.718 4.470 0.008 0.000 0.243 95 S C 1.057 175.514 174.600 -0.238 0.000 1.009 95 S CA 0.733 58.807 58.200 -0.210 0.000 0.988 95 S CB 0.454 63.553 63.200 -0.170 0.000 0.896 95 S HN 0.444 nan 8.310 nan 0.000 0.502 96 D N 2.750 123.117 120.400 -0.055 0.000 2.190 96 D HA -0.208 4.437 4.640 0.008 0.000 0.200 96 D C 1.834 178.151 176.300 0.028 0.000 0.992 96 D CA 1.692 55.703 54.000 0.018 0.000 0.854 96 D CB -0.471 40.379 40.800 0.082 0.000 0.936 96 D HN 0.812 nan 8.370 nan 0.000 0.462 97 H N -0.380 118.618 119.070 -0.120 0.000 2.547 97 H HA 0.172 4.733 4.556 0.008 0.000 0.266 97 H C 0.348 175.634 175.328 -0.070 0.000 0.988 97 H CA 0.036 55.919 56.048 -0.276 0.000 1.147 97 H CB -0.249 29.006 29.762 -0.845 0.000 1.365 97 H HN 0.168 nan 8.280 nan 0.000 0.589 98 I N 2.252 122.591 120.570 -0.386 0.000 2.354 98 I HA 0.022 4.197 4.170 0.008 0.000 0.292 98 I C 0.121 176.205 176.117 -0.055 0.000 0.989 98 I CA -0.706 60.462 61.300 -0.219 0.000 1.188 98 I CB 1.744 39.553 38.000 -0.318 0.000 1.342 98 I HN -0.096 nan 8.210 nan 0.000 0.457 99 D N 7.095 127.512 120.400 0.028 0.000 2.545 99 D HA 0.115 4.760 4.640 0.008 0.000 0.227 99 D C 1.094 177.437 176.300 0.073 0.000 1.150 99 D CA 0.207 54.254 54.000 0.079 0.000 1.046 99 D CB 0.430 41.301 40.800 0.119 0.000 1.098 99 D HN 0.485 nan 8.370 nan 0.000 0.502 100 L N 1.075 122.316 121.223 0.030 0.000 2.083 100 L HA -0.121 4.224 4.340 0.008 0.000 0.209 100 L C 2.177 179.062 176.870 0.024 0.000 1.083 100 L CA 0.843 55.670 54.840 -0.021 0.000 0.752 100 L CB -0.235 41.823 42.059 -0.001 0.000 0.899 100 L HN 0.313 nan 8.230 nan 0.000 0.433 101 D N -0.322 120.166 120.400 0.146 0.000 2.123 101 D HA -0.280 4.365 4.640 0.008 0.000 0.196 101 D C 2.066 178.450 176.300 0.140 0.000 0.992 101 D CA 1.504 55.614 54.000 0.184 0.000 0.833 101 D CB 0.074 40.974 40.800 0.167 0.000 0.954 101 D HN 0.318 nan 8.370 nan 0.000 0.455 102 Y N 1.396 121.707 120.300 0.017 0.000 2.163 102 Y HA -0.089 4.466 4.550 0.008 0.000 0.288 102 Y C 2.379 178.267 175.900 -0.020 0.000 1.136 102 Y CA 1.129 59.231 58.100 0.003 0.000 1.147 102 Y CB -0.479 37.984 38.460 0.004 0.000 0.987 102 Y HN -0.055 nan 8.280 nan 0.000 0.509 103 I N 0.515 121.024 120.570 -0.103 0.000 2.151 103 I HA -0.413 3.762 4.170 0.008 0.000 0.243 103 I C 2.606 178.581 176.117 -0.237 0.000 1.080 103 I CA 1.991 63.170 61.300 -0.201 0.000 1.339 103 I CB -0.665 37.252 38.000 -0.138 0.000 1.039 103 I HN 0.397 nan 8.210 nan 0.000 0.409 104 N N 0.826 119.406 118.700 -0.200 0.000 2.104 104 N HA -0.289 4.456 4.740 0.008 0.000 0.190 104 N C 1.992 177.424 175.510 -0.130 0.000 1.024 104 N CA 1.692 54.635 53.050 -0.178 0.000 0.853 104 N CB -0.054 38.347 38.487 -0.143 0.000 1.008 104 N HN 0.456 nan 8.380 nan 0.000 0.424 105 Q N 0.051 119.771 119.800 -0.133 0.000 2.124 105 Q HA -0.116 4.229 4.340 0.008 0.000 0.202 105 Q C 1.899 177.779 176.000 -0.200 0.000 0.977 105 Q CA 2.074 57.803 55.803 -0.123 0.000 0.850 105 Q CB -0.105 28.593 28.738 -0.067 0.000 0.901 105 Q HN 0.584 nan 8.270 nan 0.000 0.429 106 T N -3.732 110.607 114.554 -0.358 0.000 2.881 106 T HA -0.004 4.351 4.350 0.008 0.000 0.270 106 T C 1.499 176.095 174.700 -0.174 0.000 1.068 106 T CA 1.096 63.003 62.100 -0.323 0.000 1.131 106 T CB -0.356 68.265 68.868 -0.411 0.000 0.871 106 T HN 0.567 nan 8.240 nan 0.000 0.479 107 G N 1.357 110.068 108.800 -0.149 0.000 2.179 107 G HA2 -0.284 3.681 3.960 0.008 0.000 0.260 107 G HA3 -0.284 3.681 3.960 0.008 0.000 0.260 107 G C 0.090 174.933 174.900 -0.094 0.000 0.977 107 G CA 0.292 45.331 45.100 -0.101 0.000 0.641 107 G HN 0.701 nan 8.290 nan 0.000 0.533 108 K N 0.597 120.929 120.400 -0.113 0.000 2.436 108 K HA 0.221 4.546 4.320 0.008 0.000 0.275 108 K C 0.371 176.920 176.600 -0.084 0.000 0.999 108 K CA 0.019 56.253 56.287 -0.087 0.000 0.980 108 K CB 0.377 32.824 32.500 -0.089 0.000 0.919 108 K HN -0.037 nan 8.250 nan 0.000 0.484 109 K N 3.998 124.363 120.400 -0.059 0.000 2.502 109 K HA 0.203 4.528 4.320 0.008 0.000 0.244 109 K C -0.139 176.430 176.600 -0.052 0.000 1.249 109 K CA 0.198 56.448 56.287 -0.061 0.000 1.193 109 K CB -0.551 31.920 32.500 -0.049 0.000 1.674 109 K HN 0.435 nan 8.250 nan 0.000 0.302 110 I N 0.987 121.510 120.570 -0.077 0.000 2.362 110 I HA 0.112 4.287 4.170 0.008 0.000 0.289 110 I C 0.187 176.237 176.117 -0.112 0.000 0.994 110 I CA -0.497 60.757 61.300 -0.078 0.000 1.158 110 I CB 1.674 39.623 38.000 -0.085 0.000 1.315 110 I HN 0.083 nan 8.210 nan 0.000 0.451 111 S N 4.934 120.573 115.700 -0.103 0.000 2.562 111 S HA 0.541 5.016 4.470 0.008 0.000 0.275 111 S C -0.225 174.260 174.600 -0.192 0.000 1.281 111 S CA -0.578 57.531 58.200 -0.152 0.000 1.045 111 S CB 1.650 64.771 63.200 -0.132 0.000 0.962 111 S HN 0.329 nan 8.310 nan 0.000 0.503 112 V N 4.230 124.013 119.914 -0.217 0.000 2.531 112 V HA 0.552 4.677 4.120 0.008 0.000 0.301 112 V C -0.818 175.138 176.094 -0.230 0.000 1.034 112 V CA -0.604 61.571 62.300 -0.209 0.000 0.865 112 V CB 1.200 32.912 31.823 -0.185 0.000 0.995 112 V HN 0.647 nan 8.190 nan 0.000 0.424 113 L N 4.575 125.660 121.223 -0.230 0.000 2.388 113 L HA 0.740 5.085 4.340 0.008 0.000 0.264 113 L C -0.174 176.608 176.870 -0.146 0.000 0.998 113 L CA -0.231 54.476 54.840 -0.223 0.000 0.817 113 L CB 2.313 44.174 42.059 -0.330 0.000 1.338 113 L HN 0.873 nan 8.230 nan 0.000 0.414 114 E N 0.485 120.622 120.200 -0.105 0.000 2.410 114 E HA 0.559 4.914 4.350 0.008 0.000 0.269 114 E C -1.340 175.239 176.600 -0.035 0.000 0.937 114 E CA -0.994 55.363 56.400 -0.071 0.000 0.793 114 E CB 2.073 31.735 29.700 -0.064 0.000 1.314 114 E HN 0.163 nan 8.360 nan 0.000 0.447 115 V N 2.038 121.947 119.914 -0.009 0.000 2.071 115 V HA 0.093 4.218 4.120 0.008 0.000 0.254 115 V C -0.026 176.111 176.094 0.070 0.000 1.456 115 V CA -0.254 62.074 62.300 0.048 0.000 1.383 115 V CB -0.728 31.164 31.823 0.115 0.000 1.433 115 V HN 0.638 nan 8.190 nan 0.000 0.499 116 T N 2.685 117.265 114.554 0.043 0.000 2.934 116 T HA 0.364 4.719 4.350 0.008 0.000 0.306 116 T C 1.446 176.186 174.700 0.066 0.000 1.042 116 T CA 1.202 63.331 62.100 0.048 0.000 1.145 116 T CB 0.814 69.700 68.868 0.031 0.000 0.982 116 T HN 1.080 nan 8.240 nan 0.000 0.544 117 G N 2.152 110.997 108.800 0.076 0.000 2.234 117 G HA2 -0.350 3.615 3.960 0.008 0.000 0.235 117 G HA3 -0.350 3.615 3.960 0.008 0.000 0.235 117 G C 1.281 176.236 174.900 0.092 0.000 0.997 117 G CA 0.755 45.900 45.100 0.073 0.000 0.623 117 G HN 1.009 nan 8.290 nan 0.000 0.514 118 S N 0.760 116.544 115.700 0.138 0.000 2.453 118 S HA -0.020 4.455 4.470 0.008 0.000 0.231 118 S C 1.674 176.378 174.600 0.172 0.000 1.005 118 S CA 1.534 59.830 58.200 0.159 0.000 0.949 118 S CB -0.497 62.865 63.200 0.270 0.000 0.774 118 S HN 1.121 nan 8.310 nan 0.000 0.510 119 N N 0.357 119.204 118.700 0.245 0.000 2.325 119 N HA 0.121 4.866 4.740 0.008 0.000 0.182 119 N C 1.257 176.841 175.510 0.123 0.000 1.088 119 N CA 0.220 53.413 53.050 0.238 0.000 0.879 119 N CB 0.018 38.690 38.487 0.308 0.000 0.983 119 N HN 0.178 nan 8.380 nan 0.000 0.471 120 V N 0.629 120.600 119.914 0.095 0.000 2.307 120 V HA -0.182 3.943 4.120 0.008 0.000 0.245 120 V C 2.358 178.480 176.094 0.047 0.000 1.045 120 V CA 1.277 63.620 62.300 0.071 0.000 1.024 120 V CB -0.328 31.535 31.823 0.067 0.000 0.651 120 V HN 0.224 nan 8.190 nan 0.000 0.449 121 V N -0.020 119.914 119.914 0.033 0.000 2.358 121 V HA -0.220 3.905 4.120 0.008 0.000 0.246 121 V C 2.562 178.661 176.094 0.007 0.000 1.047 121 V CA 2.229 64.537 62.300 0.015 0.000 1.035 121 V CB -0.643 31.183 31.823 0.005 0.000 0.658 121 V HN 0.566 nan 8.190 nan 0.000 0.452 122 S N 0.135 115.837 115.700 0.004 0.000 2.370 122 S HA -0.179 4.296 4.470 0.008 0.000 0.226 122 S C 1.995 176.597 174.600 0.004 0.000 1.033 122 S CA 1.663 59.856 58.200 -0.011 0.000 1.011 122 S CB -0.296 62.886 63.200 -0.029 0.000 0.852 122 S HN 0.412 nan 8.310 nan 0.000 0.457 123 V N 1.966 121.895 119.914 0.025 0.000 2.379 123 V HA -0.113 4.012 4.120 0.008 0.000 0.245 123 V C 2.670 178.789 176.094 0.042 0.000 1.044 123 V CA 1.469 63.789 62.300 0.034 0.000 1.036 123 V CB -1.310 30.545 31.823 0.053 0.000 0.664 123 V HN 0.528 nan 8.190 nan 0.000 0.453 124 A N -0.058 122.777 122.820 0.025 0.000 1.883 124 A HA -0.264 4.061 4.320 0.008 0.000 0.217 124 A C 2.185 179.760 177.584 -0.015 0.000 1.186 124 A CA 2.014 54.053 52.037 0.002 0.000 0.624 124 A CB -0.510 18.488 19.000 -0.004 0.000 0.822 124 A HN 0.619 nan 8.150 nan 0.000 0.444 125 E N -1.545 118.650 120.200 -0.009 0.000 2.077 125 E HA -0.252 4.104 4.350 0.008 0.000 0.193 125 E C 1.944 178.519 176.600 -0.043 0.000 0.989 125 E CA 1.430 57.812 56.400 -0.030 0.000 0.800 125 E CB -0.296 29.391 29.700 -0.022 0.000 0.746 125 E HN 0.861 nan 8.360 nan 0.000 0.452 126 H N 0.256 119.267 119.070 -0.099 0.000 2.353 126 H HA -0.110 4.452 4.556 0.009 0.000 0.300 126 H C 2.021 177.283 175.328 -0.111 0.000 1.090 126 H CA 1.598 57.577 56.048 -0.115 0.000 1.327 126 H CB 0.037 29.715 29.762 -0.140 0.000 1.383 126 H HN -0.068 nan 8.280 nan 0.000 0.508 127 V N -0.593 119.328 119.914 0.013 0.000 2.255 127 V HA -0.267 3.858 4.120 0.008 0.000 0.247 127 V C 2.451 178.459 176.094 -0.144 0.000 1.051 127 V CA 1.752 64.019 62.300 -0.056 0.000 1.018 127 V CB -0.598 31.201 31.823 -0.040 0.000 0.641 127 V HN 0.318 nan 8.190 nan 0.000 0.445 128 V N -0.458 119.361 119.914 -0.159 0.000 2.407 128 V HA -0.345 3.780 4.120 0.008 0.000 0.248 128 V C 2.311 178.239 176.094 -0.277 0.000 1.055 128 V CA 2.478 64.633 62.300 -0.242 0.000 1.049 128 V CB -0.595 31.085 31.823 -0.238 0.000 0.662 128 V HN 0.569 nan 8.190 nan 0.000 0.455 129 M N -0.056 119.396 119.600 -0.246 0.000 2.065 129 M HA -0.225 4.260 4.480 0.008 0.000 0.259 129 M C 2.210 178.334 176.300 -0.293 0.000 1.069 129 M CA 2.519 57.652 55.300 -0.279 0.000 1.110 129 M CB -0.403 32.010 32.600 -0.312 0.000 1.328 129 M HN 0.389 nan 8.290 nan 0.000 0.405 130 T N 1.070 115.449 114.554 -0.292 0.000 2.788 130 T HA -0.146 4.209 4.350 0.008 0.000 0.268 130 T C 1.733 176.299 174.700 -0.223 0.000 1.044 130 T CA 1.803 63.759 62.100 -0.239 0.000 1.139 130 T CB -0.235 68.514 68.868 -0.198 0.000 0.867 130 T HN 0.458 nan 8.240 nan 0.000 0.454 131 M N 0.380 119.833 119.600 -0.244 0.000 2.080 131 M HA -0.050 4.435 4.480 0.008 0.000 0.260 131 M C 2.231 178.321 176.300 -0.351 0.000 1.068 131 M CA 1.701 56.829 55.300 -0.287 0.000 1.109 131 M CB -0.592 31.834 32.600 -0.289 0.000 1.342 131 M HN 0.195 nan 8.290 nan 0.000 0.405 132 L N -0.780 120.247 121.223 -0.326 0.000 2.056 132 L HA -0.180 4.165 4.340 0.008 0.000 0.207 132 L C 2.427 179.162 176.870 -0.224 0.000 1.078 132 L CA 0.792 55.456 54.840 -0.292 0.000 0.749 132 L CB -0.596 41.305 42.059 -0.264 0.000 0.901 132 L HN 0.115 nan 8.230 nan 0.000 0.433 133 V N 0.091 119.882 119.914 -0.205 0.000 2.287 133 V HA -0.308 3.818 4.120 0.008 0.000 0.248 133 V C 2.347 178.419 176.094 -0.036 0.000 1.053 133 V CA 1.801 64.044 62.300 -0.094 0.000 1.027 133 V CB -0.321 31.439 31.823 -0.104 0.000 0.646 133 V HN 0.324 nan 8.190 nan 0.000 0.447 134 L N -0.817 120.328 121.223 -0.130 0.000 2.005 134 L HA -0.119 4.227 4.340 0.008 0.000 0.207 134 L C 2.481 179.180 176.870 -0.286 0.000 1.072 134 L CA 1.134 55.907 54.840 -0.111 0.000 0.744 134 L CB -0.668 41.327 42.059 -0.106 0.000 0.895 134 L HN 0.161 nan 8.230 nan 0.000 0.433 135 V N 0.033 119.529 119.914 -0.696 0.000 2.332 135 V HA -0.290 3.835 4.120 0.008 0.000 0.248 135 V C 2.344 178.291 176.094 -0.243 0.000 1.055 135 V CA 1.831 63.563 62.300 -0.948 0.000 1.038 135 V CB -0.654 30.579 31.823 -0.982 0.000 0.651 135 V HN 0.431 nan 8.190 nan 0.000 0.450 136 R N -0.291 120.126 120.500 -0.139 0.000 2.310 136 R HA 0.113 4.458 4.340 0.008 0.000 0.202 136 R C 0.811 177.145 176.300 0.058 0.000 0.933 136 R CA 0.333 56.427 56.100 -0.010 0.000 1.054 136 R CB -0.225 30.068 30.300 -0.012 0.000 0.985 136 R HN 0.520 nan 8.270 nan 0.000 0.489 137 N N -0.091 118.659 118.700 0.083 0.000 2.758 137 N HA -0.237 4.508 4.740 0.008 0.000 0.248 137 N C 0.211 175.779 175.510 0.095 0.000 1.076 137 N CA 0.235 53.353 53.050 0.114 0.000 0.696 137 N CB -1.491 37.062 38.487 0.109 0.000 0.979 137 N HN 0.339 nan 8.380 nan 0.000 0.550 138 F N -0.253 119.690 119.950 -0.012 0.000 2.186 138 F HA -0.024 4.509 4.527 0.009 0.000 0.299 138 F C 1.822 177.635 175.800 0.022 0.000 1.090 138 F CA 1.624 59.616 58.000 -0.013 0.000 1.307 138 F CB -0.140 38.837 39.000 -0.039 0.000 1.019 138 F HN 0.062 nan 8.300 nan 0.000 0.489 139 V N 2.522 122.456 119.914 0.033 0.000 2.233 139 V HA -0.230 3.895 4.120 0.008 0.000 0.247 139 V C -0.275 175.733 176.094 -0.143 0.000 1.050 139 V CA 2.477 64.753 62.300 -0.041 0.000 1.010 139 V CB -2.146 29.747 31.823 0.116 0.000 0.637 139 V HN 0.273 nan 8.190 nan 0.000 0.444 140 P HA -0.117 nan 4.420 nan 0.000 0.220 140 P C 1.510 178.712 177.300 -0.165 0.000 1.148 140 P CA 1.957 65.007 63.100 -0.084 0.000 0.803 140 P CB -0.004 31.680 31.700 -0.026 0.000 0.782 141 A N 0.193 122.875 122.820 -0.231 0.000 1.855 141 A HA -0.227 4.098 4.320 0.008 0.000 0.215 141 A C 2.370 179.758 177.584 -0.326 0.000 1.191 141 A CA 1.943 53.812 52.037 -0.280 0.000 0.613 141 A CB -1.977 16.861 19.000 -0.270 0.000 0.829 141 A HN 0.201 nan 8.150 nan 0.000 0.442 142 H N -0.102 118.602 119.070 -0.609 0.000 2.387 142 H HA -0.058 4.503 4.556 0.008 0.000 0.299 142 H C 1.901 177.062 175.328 -0.278 0.000 1.090 142 H CA 1.762 57.507 56.048 -0.504 0.000 1.332 142 H CB 0.058 29.384 29.762 -0.728 0.000 1.386 142 H HN 0.391 nan 8.280 nan 0.000 0.516 143 E N 0.611 120.643 120.200 -0.281 0.000 2.110 143 E HA -0.191 4.164 4.350 0.008 0.000 0.193 143 E C 2.209 178.671 176.600 -0.229 0.000 0.988 143 E CA 0.894 57.156 56.400 -0.230 0.000 0.804 143 E CB -0.185 29.450 29.700 -0.110 0.000 0.745 143 E HN 0.688 nan 8.360 nan 0.000 0.458 144 Q N -0.091 119.585 119.800 -0.208 0.000 2.030 144 Q HA -0.168 4.177 4.340 0.008 0.000 0.204 144 Q C 2.236 178.131 176.000 -0.176 0.000 0.986 144 Q CA 1.010 56.715 55.803 -0.164 0.000 0.843 144 Q CB -0.088 28.545 28.738 -0.175 0.000 0.904 144 Q HN 0.232 nan 8.270 nan 0.000 0.420 145 I N 1.130 121.559 120.570 -0.235 0.000 2.099 145 I HA -0.283 3.892 4.170 0.008 0.000 0.239 145 I C 2.482 178.415 176.117 -0.308 0.000 1.066 145 I CA 1.448 62.629 61.300 -0.199 0.000 1.324 145 I CB -1.285 36.603 38.000 -0.187 0.000 1.037 145 I HN 0.353 nan 8.210 nan 0.000 0.401 146 I N -1.728 118.581 120.570 -0.435 0.000 2.830 146 I HA -0.109 4.066 4.170 0.008 0.000 0.263 146 I C 1.404 177.219 176.117 -0.504 0.000 1.230 146 I CA 1.297 62.320 61.300 -0.462 0.000 1.480 146 I CB -0.589 37.165 38.000 -0.410 0.000 1.095 146 I HN 0.107 nan 8.210 nan 0.000 0.455 147 N N 0.780 119.281 118.700 -0.332 0.000 2.370 147 N HA -0.019 4.726 4.740 0.008 0.000 0.198 147 N C -0.191 175.290 175.510 -0.050 0.000 1.156 147 N CA 0.258 53.214 53.050 -0.158 0.000 0.839 147 N CB -0.459 37.985 38.487 -0.071 0.000 0.989 147 N HN 0.559 nan 8.380 nan 0.000 0.468 148 H N -1.445 117.620 119.070 -0.009 0.000 2.899 148 H HA -0.155 4.406 4.556 0.008 0.000 0.282 148 H C -0.598 174.760 175.328 0.050 0.000 1.198 148 H CA 0.891 56.952 56.048 0.022 0.000 1.140 148 H CB -1.285 28.485 29.762 0.013 0.000 1.317 148 H HN 0.238 nan 8.280 nan 0.000 0.375 149 D N -0.914 119.545 120.400 0.099 0.000 2.494 149 D HA 0.387 5.032 4.640 0.008 0.000 0.259 149 D C -0.074 176.354 176.300 0.212 0.000 1.109 149 D CA -0.347 53.727 54.000 0.122 0.000 1.040 149 D CB 1.243 42.075 40.800 0.053 0.000 1.175 149 D HN 0.254 nan 8.370 nan 0.000 0.584 150 W N 1.565 122.851 121.300 -0.024 0.000 3.164 150 W HA 0.192 4.855 4.660 0.005 0.000 0.311 150 W C -1.693 174.810 176.519 -0.026 0.000 1.080 150 W CA -0.255 57.074 57.345 -0.027 0.000 1.231 150 W CB 0.543 29.993 29.460 -0.016 0.000 1.060 150 W HN 0.427 nan 8.180 nan 0.000 0.358 151 E N 4.594 124.741 120.200 -0.089 0.000 2.768 151 E HA 0.195 4.550 4.350 0.008 0.000 0.290 151 E C 0.217 176.714 176.600 -0.171 0.000 1.100 151 E CA -0.110 56.263 56.400 -0.046 0.000 0.768 151 E CB 1.300 30.990 29.700 -0.017 0.000 1.501 151 E HN 0.158 nan 8.360 nan 0.000 0.384 152 V N 2.521 122.306 119.914 -0.215 0.000 2.282 152 V HA -0.338 3.787 4.120 0.008 0.000 0.249 152 V C 2.357 178.362 176.094 -0.148 0.000 1.057 152 V CA 2.561 64.723 62.300 -0.230 0.000 1.032 152 V CB -0.614 31.112 31.823 -0.162 0.000 0.645 152 V HN 0.723 nan 8.190 nan 0.000 0.447 153 A N -0.109 122.654 122.820 -0.096 0.000 1.948 153 A HA -0.195 4.130 4.320 0.008 0.000 0.220 153 A C 2.374 179.880 177.584 -0.131 0.000 1.177 153 A CA 2.227 54.207 52.037 -0.094 0.000 0.636 153 A CB -0.766 18.197 19.000 -0.062 0.000 0.815 153 A HN 0.653 nan 8.150 nan 0.000 0.449 154 A N -0.754 121.985 122.820 -0.135 0.000 2.067 154 A HA 0.032 4.357 4.320 0.008 0.000 0.219 154 A C 1.872 179.349 177.584 -0.178 0.000 1.158 154 A CA 1.555 53.493 52.037 -0.165 0.000 0.661 154 A CB -0.314 18.610 19.000 -0.126 0.000 0.801 154 A HN 0.432 nan 8.150 nan 0.000 0.452 155 I N -0.992 119.483 120.570 -0.159 0.000 2.729 155 I HA 0.046 4.221 4.170 0.008 0.000 0.256 155 I C 2.799 178.846 176.117 -0.117 0.000 1.115 155 I CA 1.066 62.285 61.300 -0.134 0.000 1.446 155 I CB -1.655 36.252 38.000 -0.156 0.000 1.176 155 I HN 0.277 nan 8.210 nan 0.000 0.446 156 A N 2.137 124.880 122.820 -0.129 0.000 1.972 156 A HA -0.224 4.101 4.320 0.008 0.000 0.219 156 A C 2.212 179.714 177.584 -0.137 0.000 1.169 156 A CA 1.881 53.845 52.037 -0.121 0.000 0.635 156 A CB -0.737 18.197 19.000 -0.109 0.000 0.810 156 A HN 0.592 nan 8.150 nan 0.000 0.446 157 K N -1.259 119.053 120.400 -0.147 0.000 2.360 157 K HA -0.138 4.187 4.320 0.008 0.000 0.201 157 K C 0.146 176.704 176.600 -0.071 0.000 1.046 157 K CA 1.774 57.974 56.287 -0.145 0.000 0.940 157 K CB -0.104 32.260 32.500 -0.226 0.000 0.748 157 K HN 0.223 nan 8.250 nan 0.000 0.465 158 D N 0.232 120.619 120.400 -0.023 0.000 2.760 158 D HA 0.309 4.954 4.640 0.008 0.000 0.314 158 D C -1.507 174.921 176.300 0.213 0.000 1.464 158 D CA -0.293 53.828 54.000 0.203 0.000 0.797 158 D CB 1.074 42.119 40.800 0.407 0.000 1.149 158 D HN 0.370 nan 8.370 nan 0.000 0.455 159 A N 0.454 123.247 122.820 -0.044 0.000 2.331 159 A HA 0.692 5.017 4.320 0.008 0.000 0.320 159 A C -1.259 176.194 177.584 -0.218 0.000 1.138 159 A CA -0.419 51.614 52.037 -0.007 0.000 0.790 159 A CB 0.741 19.719 19.000 -0.037 0.000 1.206 159 A HN 0.158 nan 8.150 nan 0.000 0.470 160 Y N 0.258 120.596 120.300 0.063 0.000 2.633 160 Y HA 0.455 5.011 4.550 0.010 0.000 0.339 160 Y C -0.248 175.632 175.900 -0.032 0.000 1.045 160 Y CA -0.823 57.308 58.100 0.052 0.000 1.098 160 Y CB 1.604 40.146 38.460 0.136 0.000 1.296 160 Y HN 0.607 nan 8.280 nan 0.000 0.494 161 D N 0.781 121.274 120.400 0.155 0.000 2.264 161 D HA 0.180 4.825 4.640 0.008 0.000 0.249 161 D C 0.820 177.136 176.300 0.027 0.000 1.070 161 D CA -0.110 53.932 54.000 0.069 0.000 0.912 161 D CB 1.702 42.548 40.800 0.076 0.000 1.193 161 D HN 0.589 nan 8.370 nan 0.000 0.427 162 I N 0.279 120.833 120.570 -0.027 0.000 2.546 162 I HA -0.109 4.066 4.170 0.008 0.000 0.255 162 I C 1.022 177.149 176.117 0.017 0.000 1.163 162 I CA 0.494 61.745 61.300 -0.081 0.000 1.457 162 I CB 0.207 38.094 38.000 -0.189 0.000 1.092 162 I HN 0.401 nan 8.210 nan 0.000 0.434 163 E N 0.550 120.798 120.200 0.079 0.000 2.502 163 E HA -0.007 4.348 4.350 0.008 0.000 0.261 163 E C 1.067 177.709 176.600 0.069 0.000 0.974 163 E CA 0.913 57.364 56.400 0.085 0.000 0.936 163 E CB 0.198 29.944 29.700 0.078 0.000 0.926 163 E HN 0.499 nan 8.360 nan 0.000 0.459 164 G N 3.512 112.348 108.800 0.060 0.000 2.179 164 G HA2 -0.239 3.726 3.960 0.008 0.000 0.260 164 G HA3 -0.239 3.726 3.960 0.008 0.000 0.260 164 G C -0.111 174.823 174.900 0.057 0.000 0.977 164 G CA 0.400 45.534 45.100 0.057 0.000 0.641 164 G HN 0.454 nan 8.290 nan 0.000 0.533 165 K N 0.961 121.392 120.400 0.053 0.000 2.144 165 K HA 0.542 4.867 4.320 0.008 0.000 0.270 165 K C 0.120 176.742 176.600 0.037 0.000 1.005 165 K CA -0.222 56.099 56.287 0.057 0.000 0.932 165 K CB 1.091 33.626 32.500 0.058 0.000 1.021 165 K HN 0.093 nan 8.250 nan 0.000 0.462 166 T N 3.135 117.710 114.554 0.035 0.000 2.743 166 T HA 0.452 4.807 4.350 0.008 0.000 0.293 166 T C 0.398 175.106 174.700 0.014 0.000 0.945 166 T CA -0.371 61.739 62.100 0.017 0.000 1.030 166 T CB 0.104 68.973 68.868 0.002 0.000 0.912 166 T HN 0.287 nan 8.240 nan 0.000 0.483 167 I N 2.732 123.305 120.570 0.006 0.000 2.436 167 I HA 0.666 4.841 4.170 0.008 0.000 0.289 167 I C -0.024 176.092 176.117 -0.000 0.000 1.010 167 I CA -1.068 60.231 61.300 -0.002 0.000 1.098 167 I CB 1.734 39.721 38.000 -0.021 0.000 1.266 167 I HN 0.599 nan 8.210 nan 0.000 0.434 168 A N 3.725 126.541 122.820 -0.008 0.000 2.355 168 A HA 0.746 5.071 4.320 0.008 0.000 0.317 168 A C -0.488 177.108 177.584 0.021 0.000 1.094 168 A CA -0.564 51.474 52.037 0.003 0.000 0.764 168 A CB 1.801 20.773 19.000 -0.046 0.000 1.230 168 A HN 0.596 nan 8.150 nan 0.000 0.448 169 T N 2.319 116.913 114.554 0.068 0.000 2.797 169 T HA 0.564 4.919 4.350 0.008 0.000 0.279 169 T C -0.534 174.238 174.700 0.119 0.000 0.991 169 T CA -0.304 61.844 62.100 0.080 0.000 0.979 169 T CB -0.054 68.860 68.868 0.076 0.000 0.943 169 T HN 0.415 nan 8.240 nan 0.000 0.444 170 I N 4.924 125.556 120.570 0.103 0.000 2.281 170 I HA 0.502 4.677 4.170 0.008 0.000 0.293 170 I C 0.863 177.064 176.117 0.140 0.000 1.085 170 I CA 0.177 61.563 61.300 0.144 0.000 1.257 170 I CB 0.355 38.417 38.000 0.103 0.000 1.430 170 I HN 0.981 nan 8.210 nan 0.000 0.489 171 G N 4.627 113.512 108.800 0.142 0.000 3.225 171 G HA2 0.133 4.098 3.960 0.008 0.000 0.686 171 G HA3 0.133 4.098 3.960 0.008 0.000 0.686 171 G C -0.386 174.577 174.900 0.106 0.000 1.105 171 G CA -0.358 44.808 45.100 0.110 0.000 0.831 171 G HN 0.874 nan 8.290 nan 0.000 0.578 172 A N 1.749 124.617 122.820 0.080 0.000 2.705 172 A HA 0.808 5.133 4.320 0.008 0.000 0.294 172 A C 1.370 178.967 177.584 0.022 0.000 1.039 172 A CA 1.072 53.124 52.037 0.026 0.000 1.005 172 A CB -0.141 18.767 19.000 -0.154 0.000 1.192 172 A HN 2.191 nan 8.150 nan 0.000 0.513 173 G N 0.008 108.840 108.800 0.054 0.000 2.481 173 G HA2 0.181 4.146 3.960 0.008 0.000 0.251 173 G HA3 0.181 4.146 3.960 0.008 0.000 0.251 173 G C 0.975 175.915 174.900 0.068 0.000 1.492 173 G CA -0.241 44.887 45.100 0.046 0.000 1.060 173 G HN 0.467 nan 8.290 nan 0.000 0.553 174 R N -1.118 119.420 120.500 0.063 0.000 2.073 174 R HA -0.037 4.308 4.340 0.008 0.000 0.234 174 R C 2.606 178.963 176.300 0.095 0.000 1.134 174 R CA 1.371 57.517 56.100 0.078 0.000 0.952 174 R CB -0.401 29.936 30.300 0.062 0.000 0.850 174 R HN 0.457 nan 8.270 nan 0.000 0.433 175 I N -0.211 120.405 120.570 0.077 0.000 2.193 175 I HA -0.129 4.046 4.170 0.008 0.000 0.240 175 I C 2.620 178.769 176.117 0.053 0.000 1.084 175 I CA 1.344 62.681 61.300 0.062 0.000 1.365 175 I CB -0.742 37.292 38.000 0.058 0.000 1.064 175 I HN 0.299 nan 8.210 nan 0.000 0.410 176 G N 0.140 108.978 108.800 0.063 0.000 2.476 176 G HA2 -0.355 3.610 3.960 0.008 0.000 0.218 176 G HA3 -0.355 3.610 3.960 0.008 0.000 0.218 176 G C 1.680 176.605 174.900 0.042 0.000 1.164 176 G CA 1.010 46.141 45.100 0.052 0.000 0.768 176 G HN 0.335 nan 8.290 nan 0.000 0.560 177 Y N 1.857 122.124 120.300 -0.054 0.000 2.181 177 Y HA -0.061 4.494 4.550 0.009 0.000 0.288 177 Y C 3.001 178.873 175.900 -0.046 0.000 1.146 177 Y CA 1.658 59.712 58.100 -0.076 0.000 1.164 177 Y CB -0.028 38.380 38.460 -0.086 0.000 0.982 177 Y HN 0.055 nan 8.280 nan 0.000 0.515 178 R N -0.764 119.719 120.500 -0.029 0.000 2.115 178 R HA -0.102 4.243 4.340 0.008 0.000 0.230 178 R C 2.225 178.453 176.300 -0.119 0.000 1.111 178 R CA 1.333 57.383 56.100 -0.083 0.000 0.976 178 R CB -1.081 29.224 30.300 0.007 0.000 0.870 178 R HN 0.307 nan 8.270 nan 0.000 0.445 179 V N 2.206 122.066 119.914 -0.089 0.000 2.255 179 V HA -0.243 3.882 4.120 0.008 0.000 0.247 179 V C 2.563 178.576 176.094 -0.135 0.000 1.051 179 V CA 1.721 63.964 62.300 -0.095 0.000 1.018 179 V CB -0.526 31.257 31.823 -0.065 0.000 0.641 179 V HN 0.228 nan 8.190 nan 0.000 0.445 180 L N -0.436 120.679 121.223 -0.180 0.000 2.042 180 L HA -0.230 4.115 4.340 0.008 0.000 0.210 180 L C 2.583 179.306 176.870 -0.245 0.000 1.076 180 L CA 1.840 56.555 54.840 -0.209 0.000 0.749 180 L CB -0.792 41.113 42.059 -0.257 0.000 0.893 180 L HN 0.417 nan 8.230 nan 0.000 0.432 181 E N 0.152 120.133 120.200 -0.365 0.000 2.085 181 E HA -0.234 4.121 4.350 0.008 0.000 0.194 181 E C 2.321 178.855 176.600 -0.110 0.000 0.994 181 E CA 1.189 57.424 56.400 -0.275 0.000 0.801 181 E CB -0.062 29.459 29.700 -0.298 0.000 0.743 181 E HN 0.416 nan 8.360 nan 0.000 0.453 182 R N 0.172 120.625 120.500 -0.078 0.000 2.189 182 R HA -0.015 4.330 4.340 0.008 0.000 0.218 182 R C 2.185 178.559 176.300 0.123 0.000 1.074 182 R CA 0.557 56.669 56.100 0.020 0.000 0.991 182 R CB 0.007 30.305 30.300 -0.005 0.000 0.883 182 R HN 0.161 nan 8.270 nan 0.000 0.457 183 L N -0.388 120.852 121.223 0.028 0.000 2.270 183 L HA -0.055 4.290 4.340 0.008 0.000 0.210 183 L C 2.022 178.998 176.870 0.175 0.000 1.104 183 L CA 0.272 55.152 54.840 0.067 0.000 0.804 183 L CB -0.155 41.864 42.059 -0.067 0.000 0.937 183 L HN -0.005 nan 8.230 nan 0.000 0.450 184 V N 1.143 121.101 119.914 0.074 0.000 2.250 184 V HA -0.234 3.891 4.120 0.008 0.000 0.253 184 V C -0.206 175.921 176.094 0.055 0.000 1.065 184 V CA 2.391 64.716 62.300 0.041 0.000 1.039 184 V CB -1.726 30.091 31.823 -0.009 0.000 0.647 184 V HN 0.436 nan 8.190 nan 0.000 0.446 185 P HA -0.047 nan 4.420 nan 0.000 0.245 185 P C 1.132 178.329 177.300 -0.172 0.000 1.212 185 P CA 0.965 64.012 63.100 -0.088 0.000 0.774 185 P CB -0.159 31.442 31.700 -0.166 0.000 0.999 186 F N 0.050 119.973 119.950 -0.044 0.000 2.811 186 F HA 0.144 4.675 4.527 0.008 0.000 0.301 186 F C 0.944 176.725 175.800 -0.032 0.000 1.151 186 F CA 0.095 58.070 58.000 -0.043 0.000 1.412 186 F CB -0.927 38.040 39.000 -0.056 0.000 1.113 186 F HN -0.062 nan 8.300 nan 0.000 0.579 187 N N 0.400 119.159 118.700 0.099 0.000 2.714 187 N HA -0.147 4.598 4.740 0.008 0.000 0.253 187 N C -2.668 172.884 175.510 0.070 0.000 1.024 187 N CA 0.027 53.113 53.050 0.059 0.000 0.726 187 N CB -0.623 37.882 38.487 0.029 0.000 0.908 187 N HN 0.073 nan 8.380 nan 0.000 0.542 188 P HA 0.010 nan 4.420 nan 0.000 0.272 188 P C 0.741 178.063 177.300 0.037 0.000 1.230 188 P CA -0.168 62.960 63.100 0.048 0.000 0.788 188 P CB 0.849 32.568 31.700 0.031 0.000 0.949 189 K N 0.826 121.246 120.400 0.034 0.000 2.063 189 K HA -0.130 4.195 4.320 0.008 0.000 0.208 189 K C 0.645 177.259 176.600 0.024 0.000 1.048 189 K CA 1.477 57.782 56.287 0.029 0.000 0.928 189 K CB 0.215 32.732 32.500 0.028 0.000 0.713 189 K HN 0.549 nan 8.250 nan 0.000 0.442 190 E N -0.633 119.580 120.200 0.022 0.000 2.380 190 E HA 0.248 4.603 4.350 0.008 0.000 0.281 190 E C -1.780 174.834 176.600 0.023 0.000 0.999 190 E CA -0.538 55.875 56.400 0.023 0.000 0.800 190 E CB 1.319 31.031 29.700 0.019 0.000 1.228 190 E HN 0.044 nan 8.360 nan 0.000 0.436 191 L N 4.270 125.512 121.223 0.032 0.000 2.296 191 L HA 0.563 4.908 4.340 0.008 0.000 0.286 191 L C -0.640 176.276 176.870 0.076 0.000 1.023 191 L CA -0.610 54.254 54.840 0.039 0.000 0.812 191 L CB 0.880 42.954 42.059 0.026 0.000 1.223 191 L HN 0.354 nan 8.230 nan 0.000 0.421 192 L N 3.599 124.872 121.223 0.083 0.000 2.323 192 L HA 0.634 4.979 4.340 0.008 0.000 0.265 192 L C -1.081 175.907 176.870 0.197 0.000 1.012 192 L CA -0.979 53.925 54.840 0.106 0.000 0.820 192 L CB 2.067 44.141 42.059 0.024 0.000 1.334 192 L HN 0.477 nan 8.230 nan 0.000 0.427 193 Y N -0.033 120.274 120.300 0.013 0.000 2.534 193 Y HA 0.627 5.182 4.550 0.008 0.000 0.345 193 Y C -1.719 174.205 175.900 0.039 0.000 1.031 193 Y CA -1.284 56.828 58.100 0.021 0.000 1.022 193 Y CB 1.379 39.847 38.460 0.014 0.000 1.292 193 Y HN 0.469 nan 8.280 nan 0.000 0.459 194 Y N 3.056 123.313 120.300 -0.071 0.000 2.393 194 Y HA 0.731 5.286 4.550 0.009 0.000 0.341 194 Y C -1.369 174.472 175.900 -0.098 0.000 0.988 194 Y CA -0.512 57.475 58.100 -0.188 0.000 1.078 194 Y CB 1.557 39.916 38.460 -0.167 0.000 1.203 194 Y HN 0.945 nan 8.280 nan 0.000 0.453 195 D N 2.426 122.224 120.400 -1.002 0.000 2.671 195 D HA 0.142 4.787 4.640 0.008 0.000 0.273 195 D C -0.603 175.129 176.300 -0.946 0.000 1.264 195 D CA -0.426 53.085 54.000 -0.816 0.000 0.788 195 D CB 0.928 41.654 40.800 -0.124 0.000 1.324 195 D HN 0.577 nan 8.370 nan 0.000 0.424 196 Y N 0.050 120.194 120.300 -0.261 0.000 2.546 196 Y HA 0.101 4.657 4.550 0.009 0.000 0.287 196 Y C 0.983 176.821 175.900 -0.103 0.000 1.158 196 Y CA 0.201 58.203 58.100 -0.164 0.000 1.307 196 Y CB 0.360 38.779 38.460 -0.068 0.000 1.036 196 Y HN 0.204 nan 8.280 nan 0.000 0.532 197 Q N -0.202 119.609 119.800 0.019 0.000 2.418 197 Q HA 0.755 5.100 4.340 0.008 0.000 0.282 197 Q C -1.273 174.757 176.000 0.051 0.000 1.044 197 Q CA -1.291 54.528 55.803 0.027 0.000 0.813 197 Q CB 1.879 30.639 28.738 0.037 0.000 1.428 197 Q HN 0.002 nan 8.270 nan 0.000 0.402 198 A N 2.283 125.138 122.820 0.058 0.000 2.407 198 A HA 0.386 4.711 4.320 0.008 0.000 0.248 198 A C 0.059 177.683 177.584 0.067 0.000 1.082 198 A CA -0.591 51.525 52.037 0.132 0.000 0.785 198 A CB 0.097 19.147 19.000 0.083 0.000 1.020 198 A HN 0.701 nan 8.150 nan 0.000 0.489 199 L N 3.779 125.023 121.223 0.035 0.000 2.513 199 L HA 0.141 4.486 4.340 0.008 0.000 0.272 199 L C -1.458 175.372 176.870 -0.067 0.000 1.187 199 L CA -1.142 53.615 54.840 -0.138 0.000 0.895 199 L CB -0.098 41.779 42.059 -0.304 0.000 1.147 199 L HN 0.576 nan 8.230 nan 0.000 0.483 200 P HA -0.181 nan 4.420 nan 0.000 0.262 200 P C 0.336 177.606 177.300 -0.050 0.000 1.151 200 P CA 0.411 63.466 63.100 -0.074 0.000 0.757 200 P CB 0.576 32.211 31.700 -0.110 0.000 0.754 201 K N 2.936 123.325 120.400 -0.018 0.000 2.059 201 K HA -0.246 4.079 4.320 0.008 0.000 0.212 201 K C 0.971 177.574 176.600 0.005 0.000 1.050 201 K CA 2.372 58.661 56.287 0.004 0.000 0.927 201 K CB -0.258 32.247 32.500 0.007 0.000 0.714 201 K HN 0.311 nan 8.250 nan 0.000 0.447 202 D N -0.520 119.875 120.400 -0.007 0.000 2.277 202 D HA 0.012 4.657 4.640 0.008 0.000 0.208 202 D C 1.549 177.858 176.300 0.014 0.000 0.962 202 D CA 0.883 54.886 54.000 0.005 0.000 0.865 202 D CB 0.197 40.996 40.800 -0.001 0.000 0.939 202 D HN 0.393 nan 8.370 nan 0.000 0.510 203 A N 0.374 123.179 122.820 -0.024 0.000 1.898 203 A HA -0.134 4.191 4.320 0.008 0.000 0.214 203 A C 2.028 179.672 177.584 0.100 0.000 1.183 203 A CA 1.093 53.120 52.037 -0.017 0.000 0.622 203 A CB -0.457 18.355 19.000 -0.313 0.000 0.824 203 A HN 0.164 nan 8.150 nan 0.000 0.444 204 E N -0.022 120.196 120.200 0.029 0.000 2.070 204 E HA -0.250 4.105 4.350 0.008 0.000 0.197 204 E C 1.813 178.467 176.600 0.089 0.000 1.004 204 E CA 1.681 58.121 56.400 0.068 0.000 0.805 204 E CB -0.108 29.637 29.700 0.075 0.000 0.744 204 E HN 0.749 nan 8.360 nan 0.000 0.451 205 E N -0.154 120.087 120.200 0.068 0.000 2.285 205 E HA -0.114 4.241 4.350 0.008 0.000 0.194 205 E C 1.868 178.502 176.600 0.055 0.000 0.997 205 E CA 0.342 56.776 56.400 0.056 0.000 0.845 205 E CB 0.098 29.822 29.700 0.040 0.000 0.782 205 E HN 0.093 nan 8.360 nan 0.000 0.491 206 K N 0.988 121.434 120.400 0.077 0.000 2.217 206 K HA -0.083 4.242 4.320 0.008 0.000 0.202 206 K C 1.779 178.401 176.600 0.037 0.000 1.051 206 K CA 1.193 57.522 56.287 0.069 0.000 0.952 206 K CB 0.366 32.935 32.500 0.116 0.000 0.736 206 K HN 0.122 nan 8.250 nan 0.000 0.453 207 V N -4.003 115.932 119.914 0.036 0.000 3.578 207 V HA 0.377 4.502 4.120 0.008 0.000 0.290 207 V C 0.743 176.840 176.094 0.005 0.000 1.376 207 V CA 0.256 62.539 62.300 -0.028 0.000 1.083 207 V CB 0.133 31.871 31.823 -0.142 0.000 0.911 207 V HN 0.273 nan 8.190 nan 0.000 0.433 208 G N 0.699 109.520 108.800 0.034 0.000 2.221 208 G HA2 -0.077 3.888 3.960 0.008 0.000 0.265 208 G HA3 -0.077 3.888 3.960 0.008 0.000 0.265 208 G C 0.313 175.250 174.900 0.061 0.000 1.041 208 G CA 0.419 45.544 45.100 0.042 0.000 0.807 208 G HN 1.646 nan 8.290 nan 0.000 0.502 209 A N -0.438 122.435 122.820 0.090 0.000 2.340 209 A HA 0.805 5.130 4.320 0.008 0.000 0.268 209 A C 0.632 178.332 177.584 0.194 0.000 1.100 209 A CA 0.271 52.398 52.037 0.150 0.000 0.803 209 A CB 0.571 19.673 19.000 0.171 0.000 1.043 209 A HN 0.978 nan 8.150 nan 0.000 0.488 210 R N 1.585 122.194 120.500 0.181 0.000 2.437 210 R HA 0.430 4.775 4.340 0.008 0.000 0.310 210 R C -0.248 176.049 176.300 -0.006 0.000 0.955 210 R CA -0.597 55.564 56.100 0.102 0.000 0.851 210 R CB 0.933 31.255 30.300 0.036 0.000 1.161 210 R HN 0.844 nan 8.270 nan 0.000 0.446 211 R N 3.475 123.864 120.500 -0.185 0.000 2.389 211 R HA 0.232 4.577 4.340 0.008 0.000 0.295 211 R C -1.067 175.028 176.300 -0.342 0.000 1.075 211 R CA -0.287 55.408 56.100 -0.675 0.000 1.005 211 R CB 0.934 30.841 30.300 -0.655 0.000 0.987 211 R HN 0.377 nan 8.270 nan 0.000 0.452 212 V N 4.646 124.368 119.914 -0.320 0.000 2.435 212 V HA 0.106 4.231 4.120 0.008 0.000 0.290 212 V C 0.515 176.577 176.094 -0.054 0.000 1.030 212 V CA -0.499 61.721 62.300 -0.134 0.000 0.881 212 V CB 1.615 33.389 31.823 -0.081 0.000 0.983 212 V HN 0.837 nan 8.190 nan 0.000 0.445 213 E N 2.595 122.781 120.200 -0.023 0.000 2.150 213 E HA -0.042 4.313 4.350 0.008 0.000 0.193 213 E C 0.695 177.399 176.600 0.173 0.000 0.985 213 E CA 0.863 57.282 56.400 0.031 0.000 0.814 213 E CB 0.011 29.713 29.700 0.002 0.000 0.752 213 E HN 0.876 nan 8.360 nan 0.000 0.466 214 N N -1.269 117.488 118.700 0.094 0.000 2.455 214 N HA 0.172 4.917 4.740 0.008 0.000 0.278 214 N C 0.541 175.886 175.510 -0.274 0.000 1.291 214 N CA -0.462 52.565 53.050 -0.038 0.000 0.780 214 N CB 1.012 39.471 38.487 -0.046 0.000 1.520 214 N HN -0.165 nan 8.380 nan 0.000 0.486 215 I N 0.384 120.615 120.570 -0.566 0.000 2.252 215 I HA -0.205 3.970 4.170 0.008 0.000 0.245 215 I C 2.557 178.515 176.117 -0.265 0.000 1.102 215 I CA 1.185 62.167 61.300 -0.530 0.000 1.385 215 I CB -0.157 37.511 38.000 -0.554 0.000 1.064 215 I HN 0.714 nan 8.210 nan 0.000 0.414 216 E N 1.084 121.174 120.200 -0.184 0.000 2.070 216 E HA -0.323 4.032 4.350 0.008 0.000 0.197 216 E C 2.125 178.652 176.600 -0.122 0.000 1.004 216 E CA 1.744 58.074 56.400 -0.117 0.000 0.805 216 E CB -0.054 29.602 29.700 -0.074 0.000 0.744 216 E HN 0.453 nan 8.360 nan 0.000 0.451 217 E N 0.120 120.254 120.200 -0.111 0.000 2.110 217 E HA -0.203 4.152 4.350 0.008 0.000 0.193 217 E C 2.301 178.833 176.600 -0.114 0.000 0.988 217 E CA 0.748 57.093 56.400 -0.093 0.000 0.804 217 E CB -0.050 29.610 29.700 -0.068 0.000 0.745 217 E HN 0.229 nan 8.360 nan 0.000 0.458 218 L N 0.661 121.801 121.223 -0.138 0.000 1.976 218 L HA -0.170 4.175 4.340 0.008 0.000 0.209 218 L C 2.565 179.310 176.870 -0.210 0.000 1.071 218 L CA 1.983 56.737 54.840 -0.144 0.000 0.746 218 L CB -0.568 41.410 42.059 -0.135 0.000 0.890 218 L HN 0.209 nan 8.230 nan 0.000 0.432 219 V N -2.444 117.284 119.914 -0.310 0.000 2.667 219 V HA -0.038 4.087 4.120 0.008 0.000 0.252 219 V C 2.456 178.304 176.094 -0.410 0.000 1.065 219 V CA 1.280 63.249 62.300 -0.553 0.000 1.083 219 V CB -1.698 29.546 31.823 -0.965 0.000 0.692 219 V HN 0.445 nan 8.190 nan 0.000 0.468 220 A N 1.433 124.115 122.820 -0.230 0.000 2.019 220 A HA -0.211 4.114 4.320 0.008 0.000 0.219 220 A C 2.280 179.795 177.584 -0.115 0.000 1.164 220 A CA 1.916 53.872 52.037 -0.136 0.000 0.644 220 A CB -0.471 18.477 19.000 -0.087 0.000 0.805 220 A HN 0.889 nan 8.150 nan 0.000 0.449 221 Q N -1.359 118.369 119.800 -0.120 0.000 2.247 221 Q HA 0.559 4.904 4.340 0.008 0.000 0.211 221 Q C 0.462 176.412 176.000 -0.084 0.000 0.861 221 Q CA 0.347 56.099 55.803 -0.084 0.000 0.949 221 Q CB 0.051 28.750 28.738 -0.064 0.000 1.115 221 Q HN 0.413 nan 8.270 nan 0.000 0.507 222 A N 1.185 123.929 122.820 -0.127 0.000 2.301 222 A HA 0.218 4.543 4.320 0.008 0.000 0.298 222 A C 0.025 177.569 177.584 -0.068 0.000 1.185 222 A CA -0.552 51.424 52.037 -0.102 0.000 0.830 222 A CB 0.610 19.517 19.000 -0.155 0.000 1.112 222 A HN 0.201 nan 8.150 nan 0.000 0.508 223 D N 1.384 121.783 120.400 -0.000 0.000 2.162 223 D HA 0.043 4.688 4.640 0.008 0.000 0.203 223 D C 0.217 176.631 176.300 0.190 0.000 0.967 223 D CA 1.569 55.607 54.000 0.063 0.000 0.840 223 D CB 0.204 41.092 40.800 0.146 0.000 0.972 223 D HN 0.573 nan 8.370 nan 0.000 0.482 224 I N 0.928 121.592 120.570 0.157 0.000 2.498 224 I HA 0.219 4.394 4.170 0.008 0.000 0.290 224 I C -0.779 175.375 176.117 0.062 0.000 1.032 224 I CA -0.760 60.647 61.300 0.179 0.000 1.073 224 I CB 3.006 41.074 38.000 0.114 0.000 1.251 224 I HN -0.387 nan 8.210 nan 0.000 0.426 225 V N 3.897 123.859 119.914 0.081 0.000 2.604 225 V HA 0.588 4.713 4.120 0.008 0.000 0.305 225 V C -0.178 175.949 176.094 0.056 0.000 1.043 225 V CA -0.482 61.837 62.300 0.032 0.000 0.888 225 V CB 2.112 33.937 31.823 0.003 0.000 0.995 225 V HN 0.792 nan 8.190 nan 0.000 0.429 226 T N 3.509 118.081 114.554 0.029 0.000 2.861 226 T HA 0.641 4.996 4.350 0.008 0.000 0.287 226 T C -1.140 173.584 174.700 0.039 0.000 1.003 226 T CA -0.370 61.739 62.100 0.016 0.000 0.977 226 T CB 1.559 70.419 68.868 -0.014 0.000 0.996 226 T HN 0.368 nan 8.240 nan 0.000 0.448 227 V N 6.277 126.215 119.914 0.041 0.000 2.350 227 V HA 0.509 4.634 4.120 0.008 0.000 0.276 227 V C 0.067 176.193 176.094 0.054 0.000 1.028 227 V CA -0.728 61.610 62.300 0.062 0.000 0.860 227 V CB 1.154 33.023 31.823 0.076 0.000 0.990 227 V HN 0.887 nan 8.190 nan 0.000 0.453 228 N N 4.056 122.798 118.700 0.069 0.000 2.664 228 N HA 0.475 5.220 4.740 0.008 0.000 0.287 228 N C -0.461 175.106 175.510 0.094 0.000 1.869 228 N CA 0.013 53.106 53.050 0.071 0.000 0.832 228 N CB 1.977 40.501 38.487 0.061 0.000 1.293 228 N HN 0.719 nan 8.380 nan 0.000 0.498 229 A N 0.959 123.841 122.820 0.103 0.000 2.401 229 A HA 0.838 5.163 4.320 0.008 0.000 0.310 229 A C -2.631 175.023 177.584 0.116 0.000 1.075 229 A CA -1.395 50.730 52.037 0.146 0.000 0.746 229 A CB 1.419 20.527 19.000 0.180 0.000 1.277 229 A HN -0.061 nan 8.150 nan 0.000 0.425 230 P HA 0.323 nan 4.420 nan 0.000 0.272 230 P C -0.648 176.681 177.300 0.047 0.000 1.230 230 P CA -0.387 62.790 63.100 0.128 0.000 0.788 230 P CB 0.397 32.215 31.700 0.198 0.000 0.949 231 L N 4.485 125.712 121.223 0.006 0.000 2.315 231 L HA 0.291 4.636 4.340 0.008 0.000 0.283 231 L C 0.276 177.138 176.870 -0.014 0.000 1.089 231 L CA 0.601 55.394 54.840 -0.078 0.000 0.833 231 L CB -0.911 41.104 42.059 -0.074 0.000 1.170 231 L HN 0.551 nan 8.230 nan 0.000 0.442 232 H N 3.010 122.072 119.070 -0.014 0.000 3.318 232 H HA 0.497 5.059 4.556 0.009 0.000 0.291 232 H C 0.365 175.678 175.328 -0.026 0.000 1.628 232 H CA -0.413 55.616 56.048 -0.031 0.000 1.202 232 H CB 0.607 30.336 29.762 -0.056 0.000 1.802 232 H HN 0.383 nan 8.280 nan 0.000 0.671 233 A N 0.079 123.030 122.820 0.220 0.000 1.972 233 A HA -0.015 4.310 4.320 0.008 0.000 0.219 233 A C 2.222 179.870 177.584 0.106 0.000 1.169 233 A CA 1.932 54.038 52.037 0.115 0.000 0.635 233 A CB -1.408 17.645 19.000 0.088 0.000 0.810 233 A HN 0.782 nan 8.150 nan 0.000 0.446 234 G N -1.237 107.713 108.800 0.251 0.000 2.572 234 G HA2 0.032 3.997 3.960 0.008 0.000 0.216 234 G HA3 0.032 3.997 3.960 0.008 0.000 0.216 234 G C 1.396 176.291 174.900 -0.008 0.000 1.133 234 G CA 1.746 46.946 45.100 0.168 0.000 0.791 234 G HN 0.701 nan 8.290 nan 0.000 0.538 235 T N -2.822 111.583 114.554 -0.247 0.000 2.959 235 T HA 0.294 4.649 4.350 0.008 0.000 0.254 235 T C 0.891 175.516 174.700 -0.125 0.000 1.003 235 T CA -0.276 61.712 62.100 -0.188 0.000 0.950 235 T CB 0.275 68.970 68.868 -0.287 0.000 1.090 235 T HN 0.106 nan 8.240 nan 0.000 0.503 236 K N 1.810 122.135 120.400 -0.125 0.000 2.412 236 K HA 0.363 4.688 4.320 0.008 0.000 0.284 236 K C 1.171 177.733 176.600 -0.062 0.000 1.046 236 K CA 0.876 57.098 56.287 -0.108 0.000 0.999 236 K CB -0.286 32.155 32.500 -0.099 0.000 0.941 236 K HN 0.466 nan 8.250 nan 0.000 0.474 237 G N 3.980 112.747 108.800 -0.055 0.000 2.225 237 G HA2 -0.276 3.689 3.960 0.008 0.000 0.267 237 G HA3 -0.276 3.689 3.960 0.008 0.000 0.267 237 G C 0.448 175.348 174.900 0.001 0.000 1.024 237 G CA 0.475 45.568 45.100 -0.012 0.000 0.784 237 G HN 0.678 nan 8.290 nan 0.000 0.507 238 L N 0.030 121.253 121.223 0.000 0.000 2.017 238 L HA 0.166 4.511 4.340 0.008 0.000 0.208 238 L C 1.675 178.566 176.870 0.034 0.000 1.073 238 L CA 1.517 56.365 54.840 0.014 0.000 0.745 238 L CB -0.062 42.005 42.059 0.014 0.000 0.894 238 L HN 0.314 nan 8.230 nan 0.000 0.432 239 I N 2.140 122.739 120.570 0.047 0.000 2.227 239 I HA 0.157 4.332 4.170 0.008 0.000 0.297 239 I C -0.279 175.840 176.117 0.004 0.000 1.173 239 I CA -0.124 61.200 61.300 0.041 0.000 1.356 239 I CB -1.816 36.221 38.000 0.062 0.000 1.485 239 I HN 0.413 nan 8.210 nan 0.000 0.604 240 N N 5.212 123.908 118.700 -0.007 0.000 2.592 240 N HA 0.328 5.073 4.740 0.008 0.000 0.292 240 N C 0.793 176.276 175.510 -0.045 0.000 1.260 240 N CA -0.946 52.094 53.050 -0.017 0.000 0.910 240 N CB 0.743 39.228 38.487 -0.003 0.000 1.257 240 N HN 0.282 nan 8.380 nan 0.000 0.569 241 K N -0.542 119.833 120.400 -0.041 0.000 2.103 241 K HA -0.165 4.160 4.320 0.008 0.000 0.207 241 K C 0.689 177.266 176.600 -0.039 0.000 1.048 241 K CA 1.598 57.853 56.287 -0.053 0.000 0.930 241 K CB -0.250 32.226 32.500 -0.040 0.000 0.716 241 K HN 0.481 nan 8.250 nan 0.000 0.444 242 E N 1.342 121.531 120.200 -0.019 0.000 2.031 242 E HA -0.151 4.204 4.350 0.008 0.000 0.193 242 E C 1.944 178.552 176.600 0.014 0.000 0.994 242 E CA 1.067 57.464 56.400 -0.005 0.000 0.800 242 E CB -0.305 29.394 29.700 -0.001 0.000 0.752 242 E HN 0.203 nan 8.360 nan 0.000 0.447 243 L N 0.403 121.642 121.223 0.027 0.000 2.046 243 L HA -0.110 4.235 4.340 0.008 0.000 0.208 243 L C 1.947 178.911 176.870 0.157 0.000 1.077 243 L CA 1.510 56.405 54.840 0.092 0.000 0.747 243 L CB -0.379 41.746 42.059 0.110 0.000 0.896 243 L HN 0.155 nan 8.230 nan 0.000 0.432 244 L N -0.562 120.641 121.223 -0.033 0.000 2.127 244 L HA -0.223 4.122 4.340 0.008 0.000 0.211 244 L C 2.577 179.420 176.870 -0.044 0.000 1.089 244 L CA 1.504 56.190 54.840 -0.258 0.000 0.757 244 L CB -0.722 41.114 42.059 -0.370 0.000 0.899 244 L HN 0.533 nan 8.230 nan 0.000 0.434 245 S N -0.932 114.767 115.700 -0.003 0.000 2.507 245 S HA -0.131 4.344 4.470 0.008 0.000 0.235 245 S C 1.664 176.298 174.600 0.056 0.000 0.988 245 S CA 0.657 58.863 58.200 0.010 0.000 0.944 245 S CB -0.180 63.016 63.200 -0.006 0.000 0.762 245 S HN 0.416 nan 8.310 nan 0.000 0.526 246 K N -0.255 120.217 120.400 0.121 0.000 2.367 246 K HA 0.314 4.639 4.320 0.008 0.000 0.194 246 K C -0.474 176.213 176.600 0.145 0.000 1.027 246 K CA -0.346 56.003 56.287 0.103 0.000 1.075 246 K CB 0.062 32.600 32.500 0.063 0.000 0.845 246 K HN 0.255 nan 8.250 nan 0.000 0.529 247 F N 2.679 122.595 119.950 -0.057 0.000 2.545 247 F HA 0.033 4.564 4.527 0.007 0.000 0.348 247 F C 1.058 176.813 175.800 -0.076 0.000 1.163 247 F CA -0.537 57.425 58.000 -0.064 0.000 1.331 247 F CB 0.307 39.266 39.000 -0.068 0.000 1.138 247 F HN -0.204 nan 8.300 nan 0.000 0.602 248 K N 2.743 123.168 120.400 0.042 0.000 2.448 248 K HA -0.014 4.311 4.320 0.008 0.000 0.278 248 K C -0.022 176.566 176.600 -0.020 0.000 1.009 248 K CA -0.484 55.792 56.287 -0.019 0.000 0.995 248 K CB 0.424 32.882 32.500 -0.069 0.000 0.917 248 K HN 0.341 nan 8.250 nan 0.000 0.481 249 K N 1.798 122.167 120.400 -0.052 0.000 2.451 249 K HA -0.001 4.324 4.320 0.008 0.000 0.280 249 K C 0.709 177.211 176.600 -0.164 0.000 1.020 249 K CA 1.014 57.250 56.287 -0.085 0.000 1.008 249 K CB 0.626 33.081 32.500 -0.075 0.000 0.917 249 K HN 0.967 nan 8.250 nan 0.000 0.478 250 G N 1.317 109.988 108.800 -0.214 0.000 2.136 250 G HA2 -0.280 3.685 3.960 0.008 0.000 0.242 250 G HA3 -0.280 3.685 3.960 0.008 0.000 0.242 250 G C 0.333 174.865 174.900 -0.613 0.000 0.989 250 G CA 0.227 45.101 45.100 -0.376 0.000 0.682 250 G HN 0.850 nan 8.290 nan 0.000 0.522 251 A N -0.250 122.352 122.820 -0.365 0.000 2.406 251 A HA 0.544 4.869 4.320 0.008 0.000 0.243 251 A C 0.505 177.886 177.584 -0.339 0.000 1.082 251 A CA 0.078 51.937 52.037 -0.297 0.000 0.786 251 A CB 0.357 19.406 19.000 0.081 0.000 1.029 251 A HN 0.648 nan 8.150 nan 0.000 0.495 252 W N 0.959 122.271 121.300 0.020 0.000 2.469 252 W HA 0.524 5.187 4.660 0.006 0.000 0.320 252 W C -0.775 175.763 176.519 0.032 0.000 1.086 252 W CA -0.539 56.809 57.345 0.003 0.000 1.211 252 W CB 1.536 30.971 29.460 -0.042 0.000 1.298 252 W HN 0.506 nan 8.180 nan 0.000 0.525 253 L N 3.645 124.996 121.223 0.213 0.000 2.362 253 L HA 0.679 5.024 4.340 0.008 0.000 0.275 253 L C -1.108 175.652 176.870 -0.183 0.000 0.998 253 L CA -0.733 54.184 54.840 0.128 0.000 0.820 253 L CB 1.782 43.986 42.059 0.243 0.000 1.270 253 L HN 0.105 nan 8.230 nan 0.000 0.415 254 V N 4.366 124.173 119.914 -0.177 0.000 2.540 254 V HA 0.617 4.742 4.120 0.008 0.000 0.302 254 V C -0.900 175.049 176.094 -0.243 0.000 1.035 254 V CA -0.633 61.477 62.300 -0.317 0.000 0.873 254 V CB 1.911 33.629 31.823 -0.177 0.000 0.992 254 V HN 0.827 nan 8.190 nan 0.000 0.428 255 N N 2.035 120.538 118.700 -0.328 0.000 2.519 255 N HA 0.363 5.108 4.740 0.008 0.000 0.286 255 N C 0.076 175.548 175.510 -0.064 0.000 1.079 255 N CA 0.020 53.001 53.050 -0.115 0.000 0.878 255 N CB 2.072 40.563 38.487 0.007 0.000 1.375 255 N HN 0.710 nan 8.380 nan 0.000 0.514 256 T N 0.082 114.633 114.554 -0.005 0.000 3.182 256 T HA 0.481 4.836 4.350 0.008 0.000 0.277 256 T C 0.989 175.717 174.700 0.048 0.000 1.013 256 T CA 0.255 62.375 62.100 0.033 0.000 0.900 256 T CB 0.413 69.305 68.868 0.040 0.000 1.098 256 T HN 0.327 nan 8.240 nan 0.000 0.543 257 A N 2.292 125.137 122.820 0.041 0.000 1.974 257 A HA 0.599 4.924 4.320 0.008 0.000 0.219 257 A C 0.837 178.429 177.584 0.013 0.000 1.479 257 A CA 0.108 52.168 52.037 0.038 0.000 0.615 257 A CB 0.301 19.328 19.000 0.044 0.000 1.130 257 A HN 0.335 nan 8.150 nan 0.000 0.497 258 R N -1.603 118.906 120.500 0.015 0.000 2.621 258 R HA 0.378 4.723 4.340 0.008 0.000 0.284 258 R C 0.941 177.264 176.300 0.038 0.000 0.998 258 R CA 0.097 56.192 56.100 -0.010 0.000 0.895 258 R CB 1.126 31.394 30.300 -0.053 0.000 1.195 258 R HN 0.439 nan 8.270 nan 0.000 0.450 259 G N 1.328 110.175 108.800 0.079 0.000 2.469 259 G HA2 -0.303 3.662 3.960 0.008 0.000 0.219 259 G HA3 -0.303 3.662 3.960 0.008 0.000 0.219 259 G C 1.088 176.034 174.900 0.078 0.000 1.150 259 G CA 1.137 46.350 45.100 0.188 0.000 0.763 259 G HN 0.623 nan 8.290 nan 0.000 0.561 260 A N 0.201 122.884 122.820 -0.229 0.000 2.216 260 A HA 0.206 4.531 4.320 0.008 0.000 0.214 260 A C 2.209 179.655 177.584 -0.230 0.000 1.160 260 A CA 0.621 52.321 52.037 -0.562 0.000 0.725 260 A CB -0.310 17.881 19.000 -1.348 0.000 0.784 260 A HN 0.420 nan 8.150 nan 0.000 0.472 261 I N -0.595 119.923 120.570 -0.086 0.000 2.614 261 I HA -0.172 4.004 4.170 0.008 0.000 0.258 261 I C 0.501 176.647 176.117 0.047 0.000 1.189 261 I CA 0.051 61.337 61.300 -0.023 0.000 1.462 261 I CB -0.237 37.767 38.000 0.007 0.000 1.092 261 I HN 0.271 nan 8.210 nan 0.000 0.442 262 C N 0.372 119.748 119.300 0.127 0.000 2.365 262 C HA 0.441 4.906 4.460 0.008 0.000 0.349 262 C C 0.407 175.488 174.990 0.151 0.000 1.191 262 C CA -0.873 58.255 59.018 0.185 0.000 2.114 262 C CB 1.590 29.564 27.740 0.391 0.000 2.367 262 C HN -0.071 nan 8.230 nan 0.000 0.530 263 V N 3.219 123.203 119.914 0.116 0.000 2.348 263 V HA 0.305 4.430 4.120 0.008 0.000 0.270 263 V C 1.135 177.294 176.094 0.109 0.000 1.037 263 V CA 0.331 62.681 62.300 0.083 0.000 0.872 263 V CB 0.500 32.346 31.823 0.039 0.000 1.002 263 V HN 1.146 nan 8.190 nan 0.000 0.464 264 A N 4.180 127.015 122.820 0.026 0.000 1.892 264 A HA -0.139 4.186 4.320 0.008 0.000 0.218 264 A C 2.025 179.674 177.584 0.107 0.000 1.188 264 A CA 1.581 53.572 52.037 -0.076 0.000 0.631 264 A CB -0.230 18.420 19.000 -0.583 0.000 0.822 264 A HN 0.759 nan 8.150 nan 0.000 0.447 265 E N 0.060 120.255 120.200 -0.009 0.000 2.208 265 E HA -0.135 4.220 4.350 0.008 0.000 0.193 265 E C 1.400 178.015 176.600 0.026 0.000 0.988 265 E CA 1.118 57.523 56.400 0.008 0.000 0.828 265 E CB -0.375 29.303 29.700 -0.036 0.000 0.763 265 E HN 0.589 nan 8.360 nan 0.000 0.478 266 D N 0.347 120.758 120.400 0.019 0.000 2.117 266 D HA -0.100 4.545 4.640 0.008 0.000 0.198 266 D C 2.120 178.388 176.300 -0.054 0.000 0.982 266 D CA 0.584 54.573 54.000 -0.019 0.000 0.828 266 D CB -0.187 40.598 40.800 -0.025 0.000 0.967 266 D HN -0.007 nan 8.370 nan 0.000 0.464 267 V N 1.344 121.241 119.914 -0.028 0.000 2.295 267 V HA -0.234 3.891 4.120 0.008 0.000 0.246 267 V C 2.505 178.489 176.094 -0.184 0.000 1.049 267 V CA 1.835 64.013 62.300 -0.203 0.000 1.024 267 V CB -0.818 30.749 31.823 -0.428 0.000 0.648 267 V HN 0.190 nan 8.190 nan 0.000 0.447 268 A N 0.027 122.845 122.820 -0.002 0.000 1.883 268 A HA -0.172 4.153 4.320 0.008 0.000 0.217 268 A C 2.444 180.012 177.584 -0.027 0.000 1.186 268 A CA 2.271 54.319 52.037 0.017 0.000 0.624 268 A CB -0.905 18.184 19.000 0.149 0.000 0.822 268 A HN 0.592 nan 8.150 nan 0.000 0.444 269 A N -0.195 122.608 122.820 -0.028 0.000 1.908 269 A HA 0.091 4.416 4.320 0.008 0.000 0.218 269 A C 2.502 180.042 177.584 -0.074 0.000 1.181 269 A CA 2.333 54.344 52.037 -0.043 0.000 0.627 269 A CB -1.018 17.957 19.000 -0.040 0.000 0.818 269 A HN 1.126 nan 8.150 nan 0.000 0.445 270 A N -0.884 121.869 122.820 -0.110 0.000 1.930 270 A HA 0.039 4.364 4.320 0.008 0.000 0.217 270 A C 2.115 179.618 177.584 -0.135 0.000 1.175 270 A CA 1.630 53.582 52.037 -0.142 0.000 0.627 270 A CB -0.527 18.347 19.000 -0.211 0.000 0.815 270 A HN 0.600 nan 8.150 nan 0.000 0.443 271 L N 0.021 121.167 121.223 -0.129 0.000 2.027 271 L HA -0.120 4.225 4.340 0.008 0.000 0.206 271 L C 2.218 179.040 176.870 -0.081 0.000 1.074 271 L CA 2.176 56.955 54.840 -0.101 0.000 0.745 271 L CB -0.593 41.415 42.059 -0.085 0.000 0.898 271 L HN 0.376 nan 8.230 nan 0.000 0.433 272 E N -0.507 119.656 120.200 -0.062 0.000 2.153 272 E HA -0.168 4.187 4.350 0.008 0.000 0.194 272 E C 2.237 178.796 176.600 -0.068 0.000 0.988 272 E CA 1.382 57.752 56.400 -0.050 0.000 0.811 272 E CB -0.324 29.359 29.700 -0.027 0.000 0.746 272 E HN 0.701 nan 8.360 nan 0.000 0.466 273 S N -0.952 114.702 115.700 -0.076 0.000 2.527 273 S HA 0.148 4.623 4.470 0.008 0.000 0.222 273 S C 1.642 176.183 174.600 -0.098 0.000 0.985 273 S CA 0.870 59.024 58.200 -0.078 0.000 0.921 273 S CB 0.363 63.521 63.200 -0.070 0.000 0.772 273 S HN 0.312 nan 8.310 nan 0.000 0.529 274 G N 0.985 109.714 108.800 -0.118 0.000 2.176 274 G HA2 -0.373 3.592 3.960 0.008 0.000 0.253 274 G HA3 -0.373 3.592 3.960 0.008 0.000 0.253 274 G C 0.726 175.543 174.900 -0.139 0.000 0.979 274 G CA 0.672 45.687 45.100 -0.143 0.000 0.641 274 G HN 0.595 nan 8.290 nan 0.000 0.530 275 Q N 0.060 119.786 119.800 -0.124 0.000 2.135 275 Q HA 0.156 4.501 4.340 0.008 0.000 0.204 275 Q C 1.242 177.155 176.000 -0.145 0.000 0.981 275 Q CA 1.432 57.163 55.803 -0.120 0.000 0.856 275 Q CB -0.118 28.549 28.738 -0.119 0.000 0.902 275 Q HN 0.667 nan 8.270 nan 0.000 0.425 276 L N 0.566 121.690 121.223 -0.165 0.000 2.325 276 L HA 0.437 4.782 4.340 0.008 0.000 0.278 276 L C 1.030 177.783 176.870 -0.195 0.000 1.023 276 L CA -0.527 54.209 54.840 -0.173 0.000 0.811 276 L CB 1.503 43.480 42.059 -0.138 0.000 1.249 276 L HN 0.040 nan 8.230 nan 0.000 0.431 277 R N 1.216 121.528 120.500 -0.313 0.000 2.161 277 R HA 0.184 4.529 4.340 0.008 0.000 0.213 277 R C 0.371 176.640 176.300 -0.050 0.000 1.055 277 R CA 0.647 56.573 56.100 -0.291 0.000 0.996 277 R CB 0.461 30.373 30.300 -0.647 0.000 0.901 277 R HN 0.848 nan 8.270 nan 0.000 0.456 278 G N -1.213 107.605 108.800 0.030 0.000 2.720 278 G HA2 0.355 4.320 3.960 0.008 0.000 0.295 278 G HA3 0.355 4.320 3.960 0.008 0.000 0.295 278 G C -2.402 172.615 174.900 0.196 0.000 1.437 278 G CA -0.520 44.721 45.100 0.234 0.000 0.886 278 G HN 0.111 nan 8.290 nan 0.000 0.509 279 Y N 0.227 120.515 120.300 -0.020 0.000 2.457 279 Y HA 0.722 5.277 4.550 0.007 0.000 0.343 279 Y C 0.135 175.946 175.900 -0.149 0.000 0.994 279 Y CA 0.032 58.045 58.100 -0.145 0.000 1.031 279 Y CB 2.312 40.575 38.460 -0.329 0.000 1.246 279 Y HN 1.022 nan 8.280 nan 0.000 0.449 280 G N 1.336 109.650 108.800 -0.810 0.000 2.682 280 G HA2 0.678 4.643 3.960 0.008 0.000 0.290 280 G HA3 0.678 4.643 3.960 0.008 0.000 0.290 280 G C -0.828 173.712 174.900 -0.599 0.000 1.425 280 G CA -0.428 44.373 45.100 -0.499 0.000 0.807 280 G HN 1.502 nan 8.290 nan 0.000 0.482 281 G N -0.674 107.991 108.800 -0.225 0.000 2.359 281 G HA2 0.464 4.429 3.960 0.008 0.000 0.303 281 G HA3 0.464 4.429 3.960 0.008 0.000 0.303 281 G C -0.541 174.404 174.900 0.075 0.000 1.293 281 G CA 0.730 45.776 45.100 -0.090 0.000 0.964 281 G HN 1.372 nan 8.290 nan 0.000 0.531 282 D N -1.669 118.804 120.400 0.122 0.000 2.527 282 D HA 0.254 4.899 4.640 0.008 0.000 0.224 282 D C 0.831 177.384 176.300 0.421 0.000 1.217 282 D CA 0.760 54.949 54.000 0.315 0.000 0.819 282 D CB 0.304 41.191 40.800 0.146 0.000 1.061 282 D HN 1.259 nan 8.370 nan 0.000 0.515 283 V N -2.267 117.745 119.914 0.165 0.000 2.547 283 V HA 0.878 5.003 4.120 0.008 0.000 0.299 283 V C -1.261 174.885 176.094 0.087 0.000 1.040 283 V CA -0.671 61.727 62.300 0.164 0.000 0.913 283 V CB 1.400 33.250 31.823 0.045 0.000 0.992 283 V HN 0.029 nan 8.190 nan 0.000 0.449 284 W N 3.218 124.605 121.300 0.146 0.000 3.031 284 W HA 0.792 5.457 4.660 0.008 0.000 0.337 284 W C -1.266 175.334 176.519 0.134 0.000 1.187 284 W CA -0.747 56.642 57.345 0.073 0.000 1.166 284 W CB 2.119 31.538 29.460 -0.069 0.000 1.437 284 W HN 0.670 nan 8.180 nan 0.000 0.551 285 F N 3.673 123.698 119.950 0.124 0.000 2.653 285 F HA 0.556 5.087 4.527 0.008 0.000 0.327 285 F C -2.545 173.325 175.800 0.117 0.000 1.195 285 F CA -2.904 55.145 58.000 0.082 0.000 0.993 285 F CB 1.028 40.029 39.000 0.001 0.000 1.259 285 F HN 0.014 nan 8.300 nan 0.000 0.478 286 P HA 0.237 nan 4.420 nan 0.000 0.272 286 P C -1.613 175.750 177.300 0.105 0.000 1.230 286 P CA -0.225 62.774 63.100 -0.168 0.000 0.788 286 P CB 0.744 32.308 31.700 -0.227 0.000 0.949 287 Q N 1.006 120.882 119.800 0.127 0.000 2.323 287 Q HA 0.453 4.798 4.340 0.008 0.000 0.271 287 Q C -2.394 173.651 176.000 0.076 0.000 1.048 287 Q CA -1.919 53.956 55.803 0.120 0.000 0.792 287 Q CB 0.836 29.680 28.738 0.176 0.000 1.280 287 Q HN 0.305 nan 8.270 nan 0.000 0.441 288 P HA 0.101 nan 4.420 nan 0.000 0.266 288 P C -1.328 175.913 177.300 -0.098 0.000 1.193 288 P CA -0.150 62.924 63.100 -0.043 0.000 0.770 288 P CB 0.534 32.215 31.700 -0.031 0.000 0.836 289 A N 4.337 126.983 122.820 -0.289 0.000 2.492 289 A HA 0.340 4.665 4.320 0.008 0.000 0.254 289 A C -1.798 175.702 177.584 -0.141 0.000 1.091 289 A CA -0.981 50.890 52.037 -0.277 0.000 0.768 289 A CB -1.010 17.450 19.000 -0.901 0.000 1.028 289 A HN 0.438 nan 8.150 nan 0.000 0.498 290 P HA 0.029 nan 4.420 nan 0.000 0.267 290 P C 0.405 177.708 177.300 0.005 0.000 1.201 290 P CA -0.028 63.069 63.100 -0.004 0.000 0.775 290 P CB 0.547 32.248 31.700 0.003 0.000 0.854 291 K N 1.019 121.415 120.400 -0.006 0.000 2.152 291 K HA -0.143 4.182 4.320 0.008 0.000 0.206 291 K C 1.058 177.685 176.600 0.044 0.000 1.048 291 K CA 1.716 58.005 56.287 0.004 0.000 0.933 291 K CB -0.219 32.282 32.500 0.001 0.000 0.721 291 K HN 0.621 nan 8.250 nan 0.000 0.447 292 D N -0.484 119.944 120.400 0.046 0.000 2.388 292 D HA -0.082 4.563 4.640 0.008 0.000 0.221 292 D C 0.119 176.474 176.300 0.091 0.000 1.133 292 D CA -0.270 53.766 54.000 0.061 0.000 0.831 292 D CB -0.461 40.354 40.800 0.025 0.000 0.962 292 D HN 0.068 nan 8.370 nan 0.000 0.502 293 H N 2.575 121.668 119.070 0.038 0.000 3.125 293 H HA -0.013 4.548 4.556 0.008 0.000 0.310 293 H C -1.285 174.138 175.328 0.158 0.000 0.980 293 H CA -0.515 55.578 56.048 0.074 0.000 1.422 293 H CB 1.420 31.276 29.762 0.155 0.000 1.432 293 H HN 0.013 nan 8.280 nan 0.000 0.577 294 P HA -0.154 nan 4.420 nan 0.000 0.222 294 P C 1.159 178.764 177.300 0.508 0.000 1.147 294 P CA 0.989 64.227 63.100 0.230 0.000 0.790 294 P CB -0.039 31.704 31.700 0.072 0.000 0.780 295 W N 0.912 122.505 121.300 0.488 0.000 2.699 295 W HA 0.099 4.765 4.660 0.010 0.000 0.249 295 W C 2.369 179.109 176.519 0.368 0.000 1.280 295 W CA 0.121 57.632 57.345 0.278 0.000 1.345 295 W CB -1.245 28.190 29.460 -0.042 0.000 1.128 295 W HN 0.052 nan 8.180 nan 0.000 0.642 296 R N -0.113 120.799 120.500 0.686 0.000 2.066 296 R HA -0.106 4.239 4.340 0.008 0.000 0.232 296 R C 1.248 177.735 176.300 0.312 0.000 1.131 296 R CA 1.598 57.985 56.100 0.479 0.000 0.955 296 R CB -0.356 30.139 30.300 0.325 0.000 0.851 296 R HN -0.015 nan 8.270 nan 0.000 0.432 297 D N 0.191 120.748 120.400 0.261 0.000 2.367 297 D HA 0.022 4.667 4.640 0.008 0.000 0.207 297 D C 0.561 176.954 176.300 0.155 0.000 1.034 297 D CA 0.175 54.282 54.000 0.177 0.000 0.861 297 D CB 0.166 41.049 40.800 0.137 0.000 0.943 297 D HN 0.232 nan 8.370 nan 0.000 0.515 298 M N 0.449 120.157 119.600 0.180 0.000 2.249 298 M HA 0.277 4.762 4.480 0.008 0.000 0.340 298 M C -0.103 176.255 176.300 0.096 0.000 1.166 298 M CA 0.343 55.717 55.300 0.124 0.000 1.115 298 M CB 0.870 33.544 32.600 0.123 0.000 1.606 298 M HN -0.365 nan 8.290 nan 0.000 0.448 299 R N 2.054 122.594 120.500 0.066 0.000 2.774 299 R HA 0.435 4.780 4.340 0.008 0.000 0.272 299 R C -0.934 175.381 176.300 0.026 0.000 1.000 299 R CA -0.894 55.242 56.100 0.060 0.000 0.906 299 R CB 1.125 31.467 30.300 0.071 0.000 1.227 299 R HN 0.991 nan 8.270 nan 0.000 0.468 300 N N 0.782 119.495 118.700 0.022 0.000 2.327 300 N HA -0.031 4.714 4.740 0.008 0.000 0.257 300 N C 0.838 176.317 175.510 -0.051 0.000 1.281 300 N CA -0.406 52.622 53.050 -0.037 0.000 0.942 300 N CB 0.526 38.982 38.487 -0.052 0.000 1.199 300 N HN 0.439 nan 8.380 nan 0.000 0.532 301 K N -0.875 119.429 120.400 -0.159 0.000 2.360 301 K HA -0.171 4.154 4.320 0.008 0.000 0.201 301 K C 0.268 176.855 176.600 -0.020 0.000 1.046 301 K CA 1.442 57.641 56.287 -0.145 0.000 0.945 301 K CB -0.608 31.745 32.500 -0.246 0.000 0.750 301 K HN 0.626 nan 8.250 nan 0.000 0.464 302 Y N 0.556 120.873 120.300 0.028 0.000 2.466 302 Y HA 0.294 4.848 4.550 0.007 0.000 0.272 302 Y C 1.537 177.455 175.900 0.029 0.000 1.169 302 Y CA -0.329 57.788 58.100 0.029 0.000 1.285 302 Y CB -0.029 38.453 38.460 0.037 0.000 1.078 302 Y HN 0.396 nan 8.280 nan 0.000 0.523 303 G N -0.572 108.325 108.800 0.162 0.000 2.143 303 G HA2 -0.085 3.880 3.960 0.008 0.000 0.249 303 G HA3 -0.085 3.880 3.960 0.008 0.000 0.249 303 G C 0.447 175.413 174.900 0.111 0.000 0.981 303 G CA 0.297 45.465 45.100 0.112 0.000 0.665 303 G HN 0.685 nan 8.290 nan 0.000 0.528 304 A N -1.653 121.248 122.820 0.136 0.000 3.822 304 A HA 1.010 5.335 4.320 0.008 0.000 0.181 304 A C 1.990 179.653 177.584 0.132 0.000 0.902 304 A CA 0.993 53.110 52.037 0.133 0.000 0.825 304 A CB -0.162 18.929 19.000 0.153 0.000 1.447 304 A HN 2.114 nan 8.150 nan 0.000 0.732 305 G N -0.256 108.639 108.800 0.158 0.000 2.153 305 G HA2 -0.212 3.753 3.960 0.008 0.000 0.252 305 G HA3 -0.212 3.753 3.960 0.008 0.000 0.252 305 G C -0.082 174.899 174.900 0.134 0.000 0.994 305 G CA 0.575 45.773 45.100 0.164 0.000 0.698 305 G HN 0.971 nan 8.290 nan 0.000 0.521 306 N N -0.051 118.724 118.700 0.126 0.000 2.483 306 N HA 0.629 5.374 4.740 0.008 0.000 0.267 306 N C 0.120 175.704 175.510 0.122 0.000 0.998 306 N CA 0.226 53.349 53.050 0.121 0.000 0.918 306 N CB 1.429 39.996 38.487 0.134 0.000 1.215 306 N HN 0.611 nan 8.380 nan 0.000 0.500 307 A N 4.518 127.391 122.820 0.089 0.000 2.855 307 A HA 0.297 4.622 4.320 0.008 0.000 0.301 307 A C 0.206 177.853 177.584 0.106 0.000 1.076 307 A CA -0.471 51.620 52.037 0.089 0.000 1.004 307 A CB -0.070 18.950 19.000 0.034 0.000 1.152 307 A HN 0.521 nan 8.150 nan 0.000 0.531 308 M N 1.626 121.323 119.600 0.162 0.000 2.248 308 M HA 0.281 4.766 4.480 0.008 0.000 0.337 308 M C 0.721 177.258 176.300 0.394 0.000 1.121 308 M CA 0.665 56.121 55.300 0.260 0.000 1.155 308 M CB 0.265 33.081 32.600 0.359 0.000 1.514 308 M HN 0.606 nan 8.290 nan 0.000 0.452 309 T N 0.588 115.449 114.554 0.512 0.000 2.887 309 T HA 0.802 5.157 4.350 0.008 0.000 0.292 309 T C -2.832 172.259 174.700 0.652 0.000 1.087 309 T CA -1.876 60.540 62.100 0.527 0.000 1.009 309 T CB 1.902 71.158 68.868 0.646 0.000 1.203 309 T HN 0.283 nan 8.240 nan 0.000 0.518 310 P HA 0.205 nan 4.420 nan 0.000 0.274 310 P C -0.630 176.983 177.300 0.522 0.000 1.260 310 P CA -0.314 62.978 63.100 0.319 0.000 0.793 310 P CB 0.023 31.778 31.700 0.091 0.000 1.048 311 H N 0.628 119.902 119.070 0.341 0.000 3.216 311 H HA 0.102 4.663 4.556 0.008 0.000 0.263 311 H C 0.011 175.573 175.328 0.390 0.000 1.601 311 H CA 0.091 56.357 56.048 0.363 0.000 1.509 311 H CB -1.280 28.681 29.762 0.332 0.000 1.759 311 H HN 0.429 nan 8.280 nan 0.000 0.533 312 Y N 1.284 121.559 120.300 -0.043 0.000 2.610 312 Y HA 0.156 4.711 4.550 0.008 0.000 0.254 312 Y C 1.790 177.557 175.900 -0.222 0.000 1.110 312 Y CA 0.314 58.293 58.100 -0.202 0.000 1.238 312 Y CB -0.280 38.098 38.460 -0.136 0.000 1.322 312 Y HN 0.394 nan 8.280 nan 0.000 0.547 313 S N 0.588 115.770 115.700 -0.864 0.000 2.387 313 S HA -0.149 4.326 4.470 0.008 0.000 0.230 313 S C 1.863 176.266 174.600 -0.329 0.000 1.035 313 S CA 1.484 59.179 58.200 -0.842 0.000 1.014 313 S CB -1.186 61.506 63.200 -0.845 0.000 0.836 313 S HN 0.640 nan 8.310 nan 0.000 0.466 314 G N 0.888 109.639 108.800 -0.081 0.000 3.088 314 G HA2 0.212 4.177 3.960 0.008 0.000 0.212 314 G HA3 0.212 4.177 3.960 0.008 0.000 0.212 314 G C 1.050 175.905 174.900 -0.075 0.000 1.173 314 G CA 0.625 45.826 45.100 0.169 0.000 0.779 314 G HN 0.726 nan 8.290 nan 0.000 0.540 315 T N -1.823 112.473 114.554 -0.430 0.000 3.092 315 T HA 0.160 4.515 4.350 0.008 0.000 0.258 315 T C 1.287 175.866 174.700 -0.201 0.000 1.031 315 T CA 0.423 62.220 62.100 -0.504 0.000 0.925 315 T CB -0.165 68.323 68.868 -0.633 0.000 1.036 315 T HN 0.200 nan 8.240 nan 0.000 0.544 316 T N 0.532 115.002 114.554 -0.141 0.000 2.855 316 T HA 0.253 4.608 4.350 0.008 0.000 0.322 316 T C 1.478 176.119 174.700 -0.098 0.000 1.088 316 T CA -0.560 61.497 62.100 -0.071 0.000 1.104 316 T CB 0.390 69.223 68.868 -0.059 0.000 0.996 316 T HN 0.204 nan 8.240 nan 0.000 0.549 317 L N 0.554 121.738 121.223 -0.066 0.000 2.131 317 L HA -0.077 4.268 4.340 0.008 0.000 0.210 317 L C 2.621 179.452 176.870 -0.066 0.000 1.092 317 L CA 1.381 56.181 54.840 -0.066 0.000 0.759 317 L CB -0.660 41.361 42.059 -0.064 0.000 0.903 317 L HN 0.716 nan 8.230 nan 0.000 0.435 318 D N 0.585 120.939 120.400 -0.077 0.000 2.097 318 D HA -0.182 4.463 4.640 0.008 0.000 0.195 318 D C 2.255 178.452 176.300 -0.172 0.000 0.989 318 D CA 1.673 55.620 54.000 -0.088 0.000 0.827 318 D CB 0.009 40.768 40.800 -0.069 0.000 0.966 318 D HN 0.336 nan 8.370 nan 0.000 0.456 319 A N 1.155 123.817 122.820 -0.263 0.000 1.902 319 A HA -0.231 4.094 4.320 0.008 0.000 0.217 319 A C 2.157 179.199 177.584 -0.902 0.000 1.181 319 A CA 1.415 53.112 52.037 -0.566 0.000 0.623 319 A CB -0.633 18.049 19.000 -0.530 0.000 0.818 319 A HN 0.221 nan 8.150 nan 0.000 0.443 320 Q N -0.910 118.606 119.800 -0.472 0.000 2.096 320 Q HA -0.150 4.195 4.340 0.008 0.000 0.204 320 Q C 2.204 178.217 176.000 0.022 0.000 0.982 320 Q CA 1.914 57.635 55.803 -0.137 0.000 0.850 320 Q CB -0.525 28.261 28.738 0.080 0.000 0.901 320 Q HN 0.685 nan 8.270 nan 0.000 0.422 321 T N 0.872 115.446 114.554 0.033 0.000 2.684 321 T HA -0.167 4.189 4.350 0.008 0.000 0.267 321 T C 1.779 176.432 174.700 -0.078 0.000 1.036 321 T CA 1.227 63.345 62.100 0.029 0.000 1.148 321 T CB -0.166 68.734 68.868 0.053 0.000 0.863 321 T HN 0.269 nan 8.240 nan 0.000 0.436 322 R N -0.196 120.222 120.500 -0.137 0.000 2.091 322 R HA -0.079 4.266 4.340 0.008 0.000 0.238 322 R C 2.383 178.696 176.300 0.021 0.000 1.136 322 R CA 1.562 57.605 56.100 -0.096 0.000 0.959 322 R CB -0.488 29.732 30.300 -0.132 0.000 0.856 322 R HN 0.586 nan 8.270 nan 0.000 0.437 323 Y N 0.092 120.395 120.300 0.005 0.000 2.181 323 Y HA -0.238 4.317 4.550 0.008 0.000 0.288 323 Y C 2.665 178.537 175.900 -0.046 0.000 1.146 323 Y CA 0.309 58.413 58.100 0.007 0.000 1.164 323 Y CB -0.196 38.295 38.460 0.052 0.000 0.982 323 Y HN 0.182 nan 8.280 nan 0.000 0.515 324 A N 0.373 123.229 122.820 0.061 0.000 1.873 324 A HA -0.239 4.086 4.320 0.008 0.000 0.215 324 A C 2.037 179.515 177.584 -0.177 0.000 1.186 324 A CA 1.707 53.672 52.037 -0.120 0.000 0.616 324 A CB -0.770 18.005 19.000 -0.376 0.000 0.823 324 A HN 0.490 nan 8.150 nan 0.000 0.442 325 Q N -0.715 118.987 119.800 -0.164 0.000 2.050 325 Q HA -0.113 4.232 4.340 0.008 0.000 0.202 325 Q C 2.179 178.108 176.000 -0.119 0.000 0.980 325 Q CA 1.363 57.066 55.803 -0.167 0.000 0.840 325 Q CB -0.488 28.178 28.738 -0.120 0.000 0.898 325 Q HN 0.672 nan 8.270 nan 0.000 0.424 326 G N -0.123 108.653 108.800 -0.040 0.000 2.422 326 G HA2 -0.219 3.746 3.960 0.008 0.000 0.218 326 G HA3 -0.219 3.746 3.960 0.008 0.000 0.218 326 G C 1.332 176.218 174.900 -0.024 0.000 1.140 326 G CA 1.230 46.327 45.100 -0.005 0.000 0.775 326 G HN 0.256 nan 8.290 nan 0.000 0.545 327 T N 0.746 115.275 114.554 -0.042 0.000 2.777 327 T HA -0.076 4.279 4.350 0.008 0.000 0.266 327 T C 2.562 177.195 174.700 -0.112 0.000 1.040 327 T CA 1.030 63.096 62.100 -0.057 0.000 1.141 327 T CB -0.177 68.669 68.868 -0.037 0.000 0.868 327 T HN 0.059 nan 8.240 nan 0.000 0.444 328 V N 2.657 122.422 119.914 -0.247 0.000 2.287 328 V HA -0.216 3.909 4.120 0.008 0.000 0.248 328 V C 2.458 178.433 176.094 -0.198 0.000 1.053 328 V CA 1.609 63.615 62.300 -0.490 0.000 1.027 328 V CB -0.613 30.722 31.823 -0.812 0.000 0.646 328 V HN 0.454 nan 8.190 nan 0.000 0.447 329 N N 0.092 118.729 118.700 -0.105 0.000 2.069 329 N HA -0.113 4.632 4.740 0.008 0.000 0.191 329 N C 1.753 177.315 175.510 0.087 0.000 1.031 329 N CA 1.678 54.731 53.050 0.006 0.000 0.852 329 N CB -0.404 38.091 38.487 0.013 0.000 1.018 329 N HN 0.437 nan 8.380 nan 0.000 0.423 330 I N 1.049 121.671 120.570 0.086 0.000 2.127 330 I HA -0.246 3.929 4.170 0.008 0.000 0.241 330 I C 2.168 178.387 176.117 0.170 0.000 1.075 330 I CA 0.891 62.295 61.300 0.175 0.000 1.334 330 I CB -0.253 37.776 38.000 0.048 0.000 1.040 330 I HN 0.063 nan 8.210 nan 0.000 0.405 331 L N 0.132 121.365 121.223 0.018 0.000 2.042 331 L HA -0.241 4.104 4.340 0.008 0.000 0.210 331 L C 2.581 179.334 176.870 -0.194 0.000 1.076 331 L CA 1.470 56.181 54.840 -0.214 0.000 0.749 331 L CB -0.520 41.467 42.059 -0.120 0.000 0.893 331 L HN 0.266 nan 8.230 nan 0.000 0.432 332 E N -0.153 120.166 120.200 0.198 0.000 2.152 332 E HA -0.137 4.218 4.350 0.008 0.000 0.192 332 E C 2.174 178.866 176.600 0.155 0.000 0.983 332 E CA 1.227 57.830 56.400 0.339 0.000 0.818 332 E CB 0.067 30.018 29.700 0.418 0.000 0.758 332 E HN 0.230 nan 8.360 nan 0.000 0.467 333 S N -0.216 115.539 115.700 0.091 0.000 2.382 333 S HA -0.125 4.350 4.470 0.008 0.000 0.228 333 S C 1.560 176.074 174.600 -0.142 0.000 1.027 333 S CA 1.173 59.329 58.200 -0.073 0.000 0.991 333 S CB -0.474 62.656 63.200 -0.116 0.000 0.823 333 S HN 0.460 nan 8.310 nan 0.000 0.469 334 F N 1.344 121.273 119.950 -0.035 0.000 2.098 334 F HA 0.030 4.562 4.527 0.009 0.000 0.294 334 F C 1.779 177.592 175.800 0.020 0.000 1.107 334 F CA 1.210 59.266 58.000 0.093 0.000 1.234 334 F CB -0.457 38.620 39.000 0.129 0.000 1.002 334 F HN 0.169 nan 8.300 nan 0.000 0.472 335 F N 0.598 120.640 119.950 0.153 0.000 2.126 335 F HA -0.252 4.280 4.527 0.009 0.000 0.299 335 F C 2.613 178.323 175.800 -0.150 0.000 1.096 335 F CA 1.306 59.325 58.000 0.030 0.000 1.255 335 F CB -0.920 38.167 39.000 0.146 0.000 0.997 335 F HN 0.072 nan 8.300 nan 0.000 0.479 336 T N -2.530 112.037 114.554 0.022 0.000 3.113 336 T HA 0.135 4.490 4.350 0.008 0.000 0.263 336 T C 1.730 176.237 174.700 -0.322 0.000 1.143 336 T CA 0.617 62.651 62.100 -0.111 0.000 1.090 336 T CB -0.430 68.381 68.868 -0.094 0.000 0.922 336 T HN 0.502 nan 8.240 nan 0.000 0.521 337 G N 1.603 110.029 108.800 -0.623 0.000 2.187 337 G HA2 -0.343 3.622 3.960 0.008 0.000 0.261 337 G HA3 -0.343 3.622 3.960 0.008 0.000 0.261 337 G C 0.777 174.990 174.900 -1.145 0.000 1.000 337 G CA 0.755 45.193 45.100 -1.103 0.000 0.718 337 G HN 0.579 nan 8.290 nan 0.000 0.519 338 K N -1.023 118.883 120.400 -0.825 0.000 2.186 338 K HA 0.296 4.621 4.320 0.008 0.000 0.202 338 K C 1.094 177.411 176.600 -0.472 0.000 1.052 338 K CA 0.396 56.384 56.287 -0.500 0.000 0.965 338 K CB -0.041 32.296 32.500 -0.272 0.000 0.746 338 K HN 0.568 nan 8.250 nan 0.000 0.457 339 F N 2.031 121.763 119.950 -0.364 0.000 3.090 339 F HA -0.207 4.325 4.527 0.008 0.000 0.282 339 F C -0.005 175.406 175.800 -0.648 0.000 0.923 339 F CA 0.460 58.025 58.000 -0.725 0.000 0.977 339 F CB -1.816 36.948 39.000 -0.393 0.000 0.954 339 F HN 0.261 nan 8.300 nan 0.000 0.695 340 D N 0.112 120.310 120.400 -0.337 0.000 3.085 340 D HA 0.035 4.680 4.640 0.008 0.000 0.243 340 D C 0.058 176.326 176.300 -0.054 0.000 1.232 340 D CA -0.164 53.754 54.000 -0.136 0.000 0.913 340 D CB -0.589 40.160 40.800 -0.084 0.000 1.108 340 D HN 0.439 nan 8.370 nan 0.000 0.468 341 Y N 0.663 121.023 120.300 0.100 0.000 2.480 341 Y HA 0.085 4.640 4.550 0.009 0.000 0.338 341 Y C 1.615 177.546 175.900 0.052 0.000 1.220 341 Y CA -0.723 57.423 58.100 0.077 0.000 1.430 341 Y CB 0.730 39.240 38.460 0.083 0.000 1.311 341 Y HN -0.229 nan 8.280 nan 0.000 0.575 342 R N 3.994 124.620 120.500 0.210 0.000 2.484 342 R HA -0.018 4.327 4.340 0.008 0.000 0.293 342 R C -1.859 174.510 176.300 0.115 0.000 1.023 342 R CA -1.192 54.981 56.100 0.122 0.000 1.037 342 R CB -0.057 30.295 30.300 0.086 0.000 0.951 342 R HN 0.472 nan 8.270 nan 0.000 0.418 343 P HA -0.256 nan 4.420 nan 0.000 0.217 343 P C 1.119 178.449 177.300 0.050 0.000 1.148 343 P CA 1.214 64.359 63.100 0.075 0.000 0.828 343 P CB 0.130 31.864 31.700 0.056 0.000 0.783 344 Q N -0.793 119.032 119.800 0.042 0.000 2.369 344 Q HA -0.118 4.228 4.340 0.008 0.000 0.206 344 Q C 0.663 176.674 176.000 0.019 0.000 0.963 344 Q CA 1.374 57.194 55.803 0.028 0.000 0.894 344 Q CB -0.818 27.936 28.738 0.028 0.000 0.965 344 Q HN 0.218 nan 8.270 nan 0.000 0.475 345 D N 1.155 121.567 120.400 0.019 0.000 2.323 345 D HA 0.168 4.813 4.640 0.008 0.000 0.209 345 D C 0.402 176.663 176.300 -0.066 0.000 0.973 345 D CA 0.222 54.214 54.000 -0.014 0.000 0.874 345 D CB 0.222 41.021 40.800 -0.002 0.000 0.930 345 D HN 0.308 nan 8.370 nan 0.000 0.521 346 I N 1.351 121.890 120.570 -0.052 0.000 2.452 346 I HA 0.055 4.230 4.170 0.008 0.000 0.287 346 I C 1.316 177.393 176.117 -0.067 0.000 1.079 346 I CA -0.101 61.143 61.300 -0.095 0.000 1.387 346 I CB 1.178 39.156 38.000 -0.037 0.000 1.404 346 I HN -0.176 nan 8.210 nan 0.000 0.522 347 I N 6.102 126.611 120.570 -0.102 0.000 2.899 347 I HA 0.126 4.302 4.170 0.008 0.000 0.257 347 I C 0.309 176.362 176.117 -0.107 0.000 1.115 347 I CA 0.617 61.876 61.300 -0.068 0.000 1.451 347 I CB 0.244 38.195 38.000 -0.082 0.000 1.251 347 I HN 0.350 nan 8.210 nan 0.000 0.456 348 L N 1.684 122.797 121.223 -0.183 0.000 2.386 348 L HA 0.481 4.826 4.340 0.008 0.000 0.271 348 L C -1.352 175.413 176.870 -0.175 0.000 0.993 348 L CA -0.740 53.961 54.840 -0.231 0.000 0.819 348 L CB 2.890 44.759 42.059 -0.316 0.000 1.294 348 L HN 0.005 nan 8.230 nan 0.000 0.414 349 L N 3.462 124.609 121.223 -0.127 0.000 2.294 349 L HA 0.426 4.771 4.340 0.008 0.000 0.283 349 L C 0.073 176.886 176.870 -0.095 0.000 1.015 349 L CA 0.154 54.944 54.840 -0.083 0.000 0.831 349 L CB 0.550 42.602 42.059 -0.013 0.000 1.217 349 L HN 0.646 nan 8.230 nan 0.000 0.420 350 N N 4.309 122.946 118.700 -0.106 0.000 2.714 350 N HA -0.211 4.534 4.740 0.008 0.000 0.252 350 N C 0.957 176.398 175.510 -0.115 0.000 1.014 350 N CA 0.911 53.897 53.050 -0.107 0.000 0.735 350 N CB -0.946 37.475 38.487 -0.109 0.000 0.924 350 N HN 1.196 nan 8.380 nan 0.000 0.540 351 G N -1.770 106.939 108.800 -0.152 0.000 2.217 351 G HA2 -0.310 3.655 3.960 0.008 0.000 0.246 351 G HA3 -0.310 3.655 3.960 0.008 0.000 0.246 351 G C -0.199 174.566 174.900 -0.226 0.000 0.990 351 G CA 0.314 45.303 45.100 -0.186 0.000 0.627 351 G HN 0.392 nan 8.290 nan 0.000 0.522 352 E N 0.206 120.300 120.200 -0.176 0.000 2.216 352 E HA 0.561 4.916 4.350 0.008 0.000 0.279 352 E C 0.240 176.749 176.600 -0.153 0.000 0.997 352 E CA -0.778 55.547 56.400 -0.126 0.000 0.817 352 E CB 0.807 30.479 29.700 -0.046 0.000 1.096 352 E HN 0.375 nan 8.360 nan 0.000 0.393 353 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 353 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 353 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 353 Y CB 0.000 38.438 38.460 -0.038 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758