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 1fba_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTYFNYPSKE LQDELREIAQ KIVAPGKGIL AADESGPTMG KRLQDIGVEN DATA SEQUENCE TEDNRRAYRQ LLFSTDPKLA ENISGVILFH ETLYQKADDG TPFAEILKKK DATA SEQUENCE GIILGIKVDK GVVPLFGSED EVTTQGLDDL AARCAQYKKD GCDFAKWRCV DATA SEQUENCE LKIGKNTPSY QSILENANVL ARYASICQSQ RIVPIVEPEV LPDGDHDLDR DATA SEQUENCE AQKVTETVLA AVYKALSDHH VYLEGTLLKP NMVTAGQSXA KKNTPEEIAL DATA SEQUENCE ATVQALRRTV PAAVTGVTFL SGGQSEEEAT VNLSAINNVP LIRPWALTFS DATA SEQUENCE YGRALQASVL RAWAGKKENI AAGQNELLKR AKANGDAAQG KYVXAGSAGX DATA SEQUENCE AGSGSLFVAN HAY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.853 174.700 0.255 0.000 1.109 1 T CA 0.000 62.194 62.100 0.156 0.000 1.349 1 T CB 0.000 68.989 68.868 0.202 0.000 0.612 2 T N -1.289 113.380 114.554 0.192 0.000 3.015 2 T HA 0.193 4.544 4.350 0.002 0.000 0.250 2 T C 0.232 174.940 174.700 0.013 0.000 1.057 2 T CA 0.311 62.481 62.100 0.116 0.000 1.066 2 T CB -0.165 68.634 68.868 -0.115 0.000 0.959 2 T HN 0.521 nan 8.240 nan 0.000 0.488 3 Y N 3.021 123.393 120.300 0.119 0.000 2.454 3 Y HA 0.553 5.104 4.550 0.002 0.000 0.345 3 Y C -0.360 175.567 175.900 0.044 0.000 0.970 3 Y CA -2.036 56.053 58.100 -0.018 0.000 1.204 3 Y CB 0.029 38.478 38.460 -0.017 0.000 1.122 3 Y HN 0.370 nan 8.280 nan 0.000 0.514 4 F N -0.260 119.588 119.950 -0.171 0.000 2.779 4 F HA 0.589 5.118 4.527 0.002 0.000 0.316 4 F C -1.472 174.128 175.800 -0.334 0.000 1.164 4 F CA -1.573 56.225 58.000 -0.337 0.000 0.924 4 F CB 1.295 39.778 39.000 -0.863 0.000 1.348 4 F HN 0.036 nan 8.300 nan 0.000 0.467 5 N N 0.925 119.564 118.700 -0.102 0.000 2.408 5 N HA 0.261 5.002 4.740 0.002 0.000 0.280 5 N C -1.474 174.031 175.510 -0.010 0.000 1.002 5 N CA -0.407 52.557 53.050 -0.143 0.000 0.907 5 N CB 1.259 39.729 38.487 -0.028 0.000 1.161 5 N HN 0.489 nan 8.380 nan 0.000 0.488 6 Y N 1.550 121.821 120.300 -0.048 0.000 2.379 6 Y HA 0.206 4.757 4.550 0.002 0.000 0.337 6 Y C -1.264 174.623 175.900 -0.023 0.000 1.238 6 Y CA -1.581 56.530 58.100 0.018 0.000 1.405 6 Y CB -0.448 37.989 38.460 -0.039 0.000 1.310 6 Y HN 0.385 nan 8.280 nan 0.000 0.569 7 P HA 0.043 nan 4.420 nan 0.000 0.268 7 P C -0.533 176.735 177.300 -0.054 0.000 1.208 7 P CA -0.415 62.677 63.100 -0.013 0.000 0.777 7 P CB 0.357 31.983 31.700 -0.124 0.000 0.875 8 S N 0.787 116.459 115.700 -0.048 0.000 2.573 8 S HA 0.010 4.481 4.470 0.002 0.000 0.277 8 S C 1.301 175.847 174.600 -0.090 0.000 1.346 8 S CA -0.301 57.871 58.200 -0.047 0.000 1.034 8 S CB 0.569 63.751 63.200 -0.031 0.000 0.879 8 S HN 0.561 nan 8.310 nan 0.000 0.528 9 K N 1.151 121.509 120.400 -0.070 0.000 2.063 9 K HA -0.218 4.103 4.320 0.002 0.000 0.208 9 K C 1.712 178.269 176.600 -0.070 0.000 1.048 9 K CA 2.065 58.305 56.287 -0.079 0.000 0.928 9 K CB -0.378 32.093 32.500 -0.048 0.000 0.713 9 K HN 0.756 nan 8.250 nan 0.000 0.442 10 E N 0.878 121.049 120.200 -0.048 0.000 2.085 10 E HA -0.213 4.139 4.350 0.002 0.000 0.194 10 E C 1.818 178.395 176.600 -0.039 0.000 0.994 10 E CA 1.261 57.642 56.400 -0.033 0.000 0.801 10 E CB -0.234 29.454 29.700 -0.021 0.000 0.743 10 E HN 0.239 nan 8.360 nan 0.000 0.453 11 L N 0.801 121.989 121.223 -0.058 0.000 2.072 11 L HA -0.163 4.178 4.340 0.002 0.000 0.205 11 L C 1.935 178.748 176.870 -0.096 0.000 1.079 11 L CA 1.737 56.541 54.840 -0.059 0.000 0.752 11 L CB -0.395 41.630 42.059 -0.056 0.000 0.906 11 L HN 0.099 nan 8.230 nan 0.000 0.436 12 Q N -0.547 119.124 119.800 -0.216 0.000 2.061 12 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 12 Q C 1.844 177.833 176.000 -0.019 0.000 0.984 12 Q CA 1.864 57.450 55.803 -0.362 0.000 0.846 12 Q CB -0.302 28.089 28.738 -0.578 0.000 0.902 12 Q HN 0.533 nan 8.270 nan 0.000 0.421 13 D N 0.519 120.906 120.400 -0.023 0.000 2.104 13 D HA -0.193 4.448 4.640 0.002 0.000 0.194 13 D C 1.714 178.037 176.300 0.039 0.000 0.994 13 D CA 1.202 55.216 54.000 0.023 0.000 0.830 13 D CB -0.223 40.578 40.800 0.002 0.000 0.959 13 D HN 0.334 nan 8.370 nan 0.000 0.452 14 E N 0.349 120.563 120.200 0.025 0.000 2.038 14 E HA -0.157 4.194 4.350 0.002 0.000 0.195 14 E C 2.327 178.961 176.600 0.056 0.000 1.000 14 E CA 0.730 57.150 56.400 0.033 0.000 0.803 14 E CB -0.131 29.584 29.700 0.025 0.000 0.750 14 E HN 0.201 nan 8.360 nan 0.000 0.448 15 L N 0.203 121.476 121.223 0.083 0.000 2.046 15 L HA -0.150 4.191 4.340 0.002 0.000 0.208 15 L C 2.985 179.925 176.870 0.118 0.000 1.077 15 L CA 1.330 56.241 54.840 0.118 0.000 0.747 15 L CB -0.460 41.708 42.059 0.181 0.000 0.896 15 L HN 0.141 nan 8.230 nan 0.000 0.432 16 R N 0.375 120.971 120.500 0.160 0.000 2.081 16 R HA -0.187 4.155 4.340 0.002 0.000 0.235 16 R C 2.185 178.512 176.300 0.044 0.000 1.131 16 R CA 1.563 57.727 56.100 0.106 0.000 0.960 16 R CB -0.017 30.367 30.300 0.139 0.000 0.856 16 R HN 0.362 nan 8.270 nan 0.000 0.436 17 E N 0.107 120.334 120.200 0.043 0.000 2.051 17 E HA -0.190 4.161 4.350 0.002 0.000 0.192 17 E C 1.965 178.567 176.600 0.005 0.000 0.991 17 E CA 1.597 58.008 56.400 0.019 0.000 0.799 17 E CB -0.069 29.643 29.700 0.019 0.000 0.748 17 E HN 0.355 nan 8.360 nan 0.000 0.449 18 I N 0.858 121.436 120.570 0.014 0.000 2.163 18 I HA -0.305 3.866 4.170 0.002 0.000 0.243 18 I C 2.488 178.577 176.117 -0.046 0.000 1.085 18 I CA 1.109 62.410 61.300 0.001 0.000 1.347 18 I CB -0.333 37.691 38.000 0.039 0.000 1.044 18 I HN 0.116 nan 8.210 nan 0.000 0.408 19 A N 0.055 122.851 122.820 -0.040 0.000 1.902 19 A HA -0.272 4.049 4.320 0.002 0.000 0.217 19 A C 2.267 179.796 177.584 -0.092 0.000 1.181 19 A CA 1.675 53.662 52.037 -0.084 0.000 0.623 19 A CB -0.684 18.281 19.000 -0.059 0.000 0.818 19 A HN 0.473 nan 8.150 nan 0.000 0.443 20 Q N -0.431 119.335 119.800 -0.057 0.000 2.096 20 Q HA -0.205 4.137 4.340 0.002 0.000 0.204 20 Q C 2.113 178.073 176.000 -0.065 0.000 0.982 20 Q CA 1.898 57.671 55.803 -0.050 0.000 0.850 20 Q CB -0.192 28.530 28.738 -0.027 0.000 0.901 20 Q HN 0.658 nan 8.270 nan 0.000 0.422 21 K N 0.310 120.670 120.400 -0.066 0.000 2.097 21 K HA -0.114 4.208 4.320 0.002 0.000 0.206 21 K C 1.973 178.505 176.600 -0.114 0.000 1.049 21 K CA 1.073 57.316 56.287 -0.072 0.000 0.933 21 K CB -0.079 32.389 32.500 -0.053 0.000 0.717 21 K HN 0.216 nan 8.250 nan 0.000 0.442 22 I N 0.923 121.391 120.570 -0.170 0.000 2.361 22 I HA -0.179 3.993 4.170 0.002 0.000 0.251 22 I C 1.713 177.688 176.117 -0.236 0.000 1.133 22 I CA 0.976 62.121 61.300 -0.258 0.000 1.413 22 I CB -0.032 37.717 38.000 -0.419 0.000 1.073 22 I HN 0.013 nan 8.210 nan 0.000 0.424 23 V N -1.528 118.278 119.914 -0.180 0.000 3.177 23 V HA 0.523 4.645 4.120 0.002 0.000 0.342 23 V C 0.891 176.925 176.094 -0.099 0.000 1.379 23 V CA -0.739 61.469 62.300 -0.155 0.000 1.191 23 V CB -0.935 30.810 31.823 -0.130 0.000 1.167 23 V HN 0.141 nan 8.190 nan 0.000 0.471 24 A N 1.812 124.577 122.820 -0.091 0.000 2.555 24 A HA 0.462 4.783 4.320 0.002 0.000 0.233 24 A C -1.912 175.647 177.584 -0.042 0.000 1.060 24 A CA -0.616 51.389 52.037 -0.055 0.000 0.759 24 A CB -0.682 18.290 19.000 -0.048 0.000 0.995 24 A HN 0.528 nan 8.150 nan 0.000 0.506 25 P HA 0.173 nan 4.420 nan 0.000 0.261 25 P C 0.906 178.213 177.300 0.012 0.000 1.173 25 P CA 1.987 65.088 63.100 0.002 0.000 0.760 25 P CB 0.259 31.964 31.700 0.008 0.000 0.783 26 G N 1.570 110.390 108.800 0.033 0.000 2.176 26 G HA2 -0.263 3.698 3.960 0.002 0.000 0.252 26 G HA3 -0.263 3.698 3.960 0.002 0.000 0.252 26 G C -0.140 174.804 174.900 0.072 0.000 1.024 26 G CA -0.012 45.128 45.100 0.066 0.000 0.755 26 G HN 0.571 nan 8.290 nan 0.000 0.507 27 K N -0.963 119.438 120.400 0.002 0.000 2.435 27 K HA 0.756 5.077 4.320 0.002 0.000 0.251 27 K C 0.320 176.689 176.600 -0.384 0.000 0.954 27 K CA -0.372 55.867 56.287 -0.081 0.000 0.820 27 K CB 2.338 34.782 32.500 -0.093 0.000 1.292 27 K HN 0.512 nan 8.250 nan 0.000 0.436 28 G N 0.832 109.197 108.800 -0.724 0.000 2.749 28 G HA2 0.603 4.564 3.960 0.002 0.000 0.300 28 G HA3 0.603 4.564 3.960 0.002 0.000 0.300 28 G C -1.439 172.974 174.900 -0.811 0.000 1.352 28 G CA -0.784 43.420 45.100 -1.492 0.000 0.789 28 G HN 0.413 nan 8.290 nan 0.000 0.509 29 I N 0.279 120.453 120.570 -0.659 0.000 2.460 29 I HA 0.389 4.560 4.170 0.002 0.000 0.298 29 I C -0.722 175.444 176.117 0.082 0.000 0.989 29 I CA -0.797 60.403 61.300 -0.166 0.000 1.173 29 I CB 2.009 39.953 38.000 -0.094 0.000 1.338 29 I HN 0.292 nan 8.210 nan 0.000 0.456 30 L N 6.570 127.883 121.223 0.150 0.000 2.257 30 L HA 0.601 4.942 4.340 0.002 0.000 0.290 30 L C 0.048 177.033 176.870 0.193 0.000 1.044 30 L CA -0.159 54.804 54.840 0.205 0.000 0.810 30 L CB 0.817 42.982 42.059 0.176 0.000 1.193 30 L HN 0.666 nan 8.230 nan 0.000 0.425 31 A N 4.929 127.871 122.820 0.204 0.000 2.316 31 A HA 0.695 5.016 4.320 0.002 0.000 0.311 31 A C 0.503 178.181 177.584 0.157 0.000 1.339 31 A CA 0.129 52.274 52.037 0.179 0.000 0.960 31 A CB 0.111 19.221 19.000 0.183 0.000 1.152 31 A HN 1.107 nan 8.150 nan 0.000 0.547 32 A N 3.018 125.930 122.820 0.154 0.000 2.749 32 A HA 0.381 4.702 4.320 0.002 0.000 0.299 32 A C 0.416 178.086 177.584 0.144 0.000 1.105 32 A CA 0.147 52.271 52.037 0.144 0.000 0.987 32 A CB -0.041 19.060 19.000 0.170 0.000 1.180 32 A HN 0.740 nan 8.150 nan 0.000 0.528 33 D N -0.366 120.112 120.400 0.129 0.000 2.491 33 D HA 0.100 4.742 4.640 0.002 0.000 0.228 33 D C -0.532 175.814 176.300 0.077 0.000 1.183 33 D CA -0.149 53.948 54.000 0.161 0.000 0.827 33 D CB 0.001 40.886 40.800 0.142 0.000 0.989 33 D HN 0.286 nan 8.370 nan 0.000 0.494 34 E N 1.063 121.257 120.200 -0.010 0.000 2.415 34 E HA 0.154 4.505 4.350 0.002 0.000 0.263 34 E C 0.611 176.925 176.600 -0.477 0.000 0.995 34 E CA -0.142 56.161 56.400 -0.161 0.000 0.915 34 E CB 0.776 30.415 29.700 -0.102 0.000 0.951 34 E HN 0.284 nan 8.360 nan 0.000 0.449 35 S N 1.533 116.797 115.700 -0.727 0.000 2.624 35 S HA 0.305 4.776 4.470 0.002 0.000 0.263 35 S C 1.564 175.789 174.600 -0.625 0.000 1.287 35 S CA -0.442 56.958 58.200 -1.333 0.000 0.990 35 S CB 1.238 63.932 63.200 -0.842 0.000 0.950 35 S HN 0.587 nan 8.310 nan 0.000 0.561 36 G N 1.571 110.102 108.800 -0.450 0.000 2.599 36 G HA2 -0.189 3.772 3.960 0.002 0.000 0.219 36 G HA3 -0.189 3.772 3.960 0.002 0.000 0.219 36 G C -0.918 173.903 174.900 -0.131 0.000 1.193 36 G CA 1.198 46.211 45.100 -0.145 0.000 0.778 36 G HN 0.670 nan 8.290 nan 0.000 0.589 37 P HA -0.042 nan 4.420 nan 0.000 0.215 37 P C 2.041 179.264 177.300 -0.128 0.000 1.157 37 P CA 1.866 64.898 63.100 -0.114 0.000 0.863 37 P CB -0.400 31.235 31.700 -0.109 0.000 0.787 38 T N -0.451 114.004 114.554 -0.165 0.000 2.737 38 T HA -0.135 4.217 4.350 0.002 0.000 0.265 38 T C 1.814 176.436 174.700 -0.130 0.000 1.038 38 T CA 1.514 63.522 62.100 -0.152 0.000 1.144 38 T CB -0.723 68.044 68.868 -0.168 0.000 0.866 38 T HN -0.007 nan 8.240 nan 0.000 0.434 39 M N 1.730 121.247 119.600 -0.138 0.000 2.149 39 M HA 0.036 4.518 4.480 0.002 0.000 0.261 39 M C 2.250 178.495 176.300 -0.092 0.000 1.064 39 M CA 1.586 56.821 55.300 -0.107 0.000 1.102 39 M CB -0.996 31.553 32.600 -0.086 0.000 1.369 39 M HN 0.256 nan 8.290 nan 0.000 0.408 40 G N -0.216 108.535 108.800 -0.082 0.000 2.442 40 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 40 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 40 G C 1.623 176.481 174.900 -0.069 0.000 1.141 40 G CA 1.029 46.092 45.100 -0.062 0.000 0.763 40 G HN 0.525 nan 8.290 nan 0.000 0.554 41 K N -0.138 120.213 120.400 -0.083 0.000 2.148 41 K HA -0.003 4.319 4.320 0.002 0.000 0.204 41 K C 2.704 179.256 176.600 -0.081 0.000 1.050 41 K CA 0.591 56.829 56.287 -0.081 0.000 0.942 41 K CB -0.066 32.379 32.500 -0.092 0.000 0.724 41 K HN 0.068 nan 8.250 nan 0.000 0.446 42 R N 0.888 121.332 120.500 -0.094 0.000 2.090 42 R HA 0.016 4.357 4.340 0.002 0.000 0.228 42 R C 2.322 178.558 176.300 -0.107 0.000 1.110 42 R CA 0.906 56.941 56.100 -0.107 0.000 0.973 42 R CB -0.668 29.545 30.300 -0.145 0.000 0.869 42 R HN 0.233 nan 8.270 nan 0.000 0.440 43 L N 0.698 121.863 121.223 -0.096 0.000 2.027 43 L HA -0.145 4.196 4.340 0.002 0.000 0.206 43 L C 2.823 179.654 176.870 -0.065 0.000 1.074 43 L CA 1.303 56.102 54.840 -0.068 0.000 0.745 43 L CB -0.587 41.452 42.059 -0.033 0.000 0.898 43 L HN 0.220 nan 8.230 nan 0.000 0.433 44 Q N 0.208 119.972 119.800 -0.060 0.000 2.152 44 Q HA -0.306 4.035 4.340 0.002 0.000 0.206 44 Q C 1.786 177.751 176.000 -0.058 0.000 0.985 44 Q CA 2.118 57.888 55.803 -0.056 0.000 0.863 44 Q CB -0.078 28.629 28.738 -0.052 0.000 0.904 44 Q HN 0.350 nan 8.270 nan 0.000 0.422 45 D N 0.320 120.684 120.400 -0.060 0.000 2.221 45 D HA -0.151 4.490 4.640 0.002 0.000 0.204 45 D C 1.286 177.552 176.300 -0.056 0.000 0.982 45 D CA 1.218 55.185 54.000 -0.054 0.000 0.857 45 D CB -0.009 40.758 40.800 -0.055 0.000 0.934 45 D HN 0.619 nan 8.370 nan 0.000 0.475 46 I N -5.094 115.434 120.570 -0.069 0.000 3.654 46 I HA 0.464 4.635 4.170 0.002 0.000 0.337 46 I C 1.079 177.130 176.117 -0.110 0.000 1.568 46 I CA -0.049 61.201 61.300 -0.084 0.000 1.115 46 I CB 0.494 38.442 38.000 -0.085 0.000 1.300 46 I HN -0.053 nan 8.210 nan 0.000 0.471 47 G N 1.427 110.173 108.800 -0.089 0.000 2.175 47 G HA2 -0.233 3.728 3.960 0.002 0.000 0.265 47 G HA3 -0.233 3.728 3.960 0.002 0.000 0.265 47 G C 0.160 175.000 174.900 -0.100 0.000 0.979 47 G CA 0.349 45.396 45.100 -0.088 0.000 0.663 47 G HN 0.392 nan 8.290 nan 0.000 0.533 48 V N 0.666 120.514 119.914 -0.109 0.000 2.439 48 V HA 0.424 4.545 4.120 0.002 0.000 0.282 48 V C 0.755 176.818 176.094 -0.052 0.000 1.039 48 V CA -0.696 61.543 62.300 -0.102 0.000 0.913 48 V CB 1.785 33.521 31.823 -0.145 0.000 0.983 48 V HN 0.422 nan 8.190 nan 0.000 0.460 49 E N 3.410 123.589 120.200 -0.036 0.000 2.360 49 E HA 0.042 4.393 4.350 0.002 0.000 0.269 49 E C 0.061 176.664 176.600 0.004 0.000 1.022 49 E CA -0.396 55.994 56.400 -0.017 0.000 0.887 49 E CB 0.471 30.164 29.700 -0.011 0.000 0.990 49 E HN 0.656 nan 8.360 nan 0.000 0.426 50 N N 3.335 122.035 118.700 0.000 0.000 2.605 50 N HA 0.014 4.755 4.740 0.002 0.000 0.258 50 N C -1.289 174.236 175.510 0.024 0.000 1.156 50 N CA -0.037 53.020 53.050 0.010 0.000 1.008 50 N CB 0.198 38.680 38.487 -0.009 0.000 1.354 50 N HN 0.421 nan 8.380 nan 0.000 0.509 51 T N -1.030 113.550 114.554 0.044 0.000 2.932 51 T HA 0.285 4.636 4.350 0.002 0.000 0.289 51 T C 0.934 175.679 174.700 0.075 0.000 1.039 51 T CA -0.815 61.316 62.100 0.053 0.000 1.024 51 T CB 1.649 70.547 68.868 0.050 0.000 1.090 51 T HN 0.389 nan 8.240 nan 0.000 0.496 52 E N 0.349 120.595 120.200 0.076 0.000 2.118 52 E HA -0.240 4.111 4.350 0.002 0.000 0.195 52 E C 1.259 177.923 176.600 0.107 0.000 0.992 52 E CA 1.753 58.210 56.400 0.095 0.000 0.804 52 E CB -0.111 29.643 29.700 0.089 0.000 0.741 52 E HN 0.846 nan 8.360 nan 0.000 0.458 53 D N -0.353 120.104 120.400 0.094 0.000 2.183 53 D HA -0.111 4.530 4.640 0.002 0.000 0.203 53 D C 1.718 178.101 176.300 0.138 0.000 0.969 53 D CA 0.936 54.998 54.000 0.103 0.000 0.842 53 D CB 0.034 40.883 40.800 0.082 0.000 0.957 53 D HN 0.087 nan 8.370 nan 0.000 0.484 54 N N 0.032 118.818 118.700 0.143 0.000 2.188 54 N HA -0.045 4.696 4.740 0.002 0.000 0.184 54 N C 1.694 177.340 175.510 0.228 0.000 1.018 54 N CA 0.601 53.774 53.050 0.206 0.000 0.858 54 N CB -0.065 38.525 38.487 0.172 0.000 0.989 54 N HN 0.232 nan 8.380 nan 0.000 0.426 55 R N 0.527 121.128 120.500 0.168 0.000 2.075 55 R HA 0.001 4.342 4.340 0.002 0.000 0.232 55 R C 2.208 178.603 176.300 0.159 0.000 1.126 55 R CA 0.816 57.013 56.100 0.161 0.000 0.963 55 R CB -0.191 30.189 30.300 0.133 0.000 0.858 55 R HN 0.223 nan 8.270 nan 0.000 0.435 56 R N 0.783 121.389 120.500 0.176 0.000 2.096 56 R HA -0.110 4.231 4.340 0.002 0.000 0.235 56 R C 2.150 178.568 176.300 0.197 0.000 1.127 56 R CA 1.447 57.691 56.100 0.240 0.000 0.968 56 R CB -0.185 30.235 30.300 0.199 0.000 0.861 56 R HN 0.210 nan 8.270 nan 0.000 0.440 57 A N 0.266 123.174 122.820 0.146 0.000 1.858 57 A HA -0.237 4.084 4.320 0.002 0.000 0.216 57 A C 2.015 179.500 177.584 -0.165 0.000 1.190 57 A CA 1.433 53.525 52.037 0.092 0.000 0.617 57 A CB -1.004 18.138 19.000 0.237 0.000 0.827 57 A HN 0.593 nan 8.150 nan 0.000 0.443 58 Y N 0.578 120.670 120.300 -0.348 0.000 2.097 58 Y HA -0.250 4.301 4.550 0.002 0.000 0.282 58 Y C 2.444 177.970 175.900 -0.622 0.000 1.152 58 Y CA 2.358 60.035 58.100 -0.706 0.000 1.136 58 Y CB -0.355 37.815 38.460 -0.484 0.000 0.975 58 Y HN 0.229 nan 8.280 nan 0.000 0.498 59 R N 0.496 120.572 120.500 -0.706 0.000 2.105 59 R HA -0.185 4.156 4.340 0.002 0.000 0.239 59 R C 2.442 177.897 176.300 -1.408 0.000 1.135 59 R CA 1.692 57.068 56.100 -1.207 0.000 0.967 59 R CB -0.794 28.931 30.300 -0.957 0.000 0.861 59 R HN 0.595 nan 8.270 nan 0.000 0.442 60 Q N 0.201 119.530 119.800 -0.784 0.000 2.084 60 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 60 Q C 2.001 177.743 176.000 -0.430 0.000 0.978 60 Q CA 1.539 57.063 55.803 -0.466 0.000 0.844 60 Q CB -0.160 28.600 28.738 0.037 0.000 0.898 60 Q HN 0.432 nan 8.270 nan 0.000 0.426 61 L N 0.264 121.167 121.223 -0.534 0.000 1.989 61 L HA -0.236 4.105 4.340 0.002 0.000 0.211 61 L C 2.198 178.796 176.870 -0.453 0.000 1.071 61 L CA 1.348 55.895 54.840 -0.489 0.000 0.749 61 L CB -0.290 41.344 42.059 -0.708 0.000 0.890 61 L HN 0.338 nan 8.230 nan 0.000 0.431 62 L N -0.949 119.864 121.223 -0.683 0.000 2.042 62 L HA -0.245 4.096 4.340 0.002 0.000 0.210 62 L C 2.403 179.195 176.870 -0.130 0.000 1.076 62 L CA 1.241 55.782 54.840 -0.499 0.000 0.749 62 L CB -0.643 40.961 42.059 -0.758 0.000 0.893 62 L HN 0.278 nan 8.230 nan 0.000 0.432 63 F N -0.394 119.321 119.950 -0.391 0.000 2.743 63 F HA 0.004 4.532 4.527 0.002 0.000 0.297 63 F C 2.437 178.120 175.800 -0.196 0.000 1.131 63 F CA 0.430 58.238 58.000 -0.321 0.000 1.426 63 F CB -0.912 37.777 39.000 -0.519 0.000 1.116 63 F HN 0.124 nan 8.300 nan 0.000 0.583 64 S N -2.219 113.478 115.700 -0.005 0.000 2.557 64 S HA 0.098 4.569 4.470 0.002 0.000 0.223 64 S C 0.728 175.322 174.600 -0.010 0.000 0.969 64 S CA -0.283 57.919 58.200 0.003 0.000 0.927 64 S CB -0.878 62.323 63.200 0.002 0.000 0.806 64 S HN 0.027 nan 8.310 nan 0.000 0.489 65 T N 3.851 118.392 114.554 -0.021 0.000 2.906 65 T HA 0.039 4.390 4.350 0.002 0.000 0.320 65 T C 0.025 174.725 174.700 -0.001 0.000 1.088 65 T CA 0.178 62.268 62.100 -0.017 0.000 1.120 65 T CB 0.103 68.960 68.868 -0.019 0.000 1.000 65 T HN 0.430 nan 8.240 nan 0.000 0.550 66 D N 2.853 123.254 120.400 0.002 0.000 2.571 66 D HA -0.049 4.593 4.640 0.002 0.000 0.231 66 D C -1.092 175.213 176.300 0.008 0.000 1.133 66 D CA -1.707 52.297 54.000 0.007 0.000 0.862 66 D CB 0.840 41.645 40.800 0.010 0.000 1.179 66 D HN 0.156 nan 8.370 nan 0.000 0.474 67 P HA -0.168 nan 4.420 nan 0.000 0.226 67 P C 1.147 178.452 177.300 0.009 0.000 1.146 67 P CA 0.832 63.935 63.100 0.006 0.000 0.773 67 P CB 0.124 31.827 31.700 0.005 0.000 0.772 68 K N 0.041 120.448 120.400 0.012 0.000 2.218 68 K HA -0.166 4.155 4.320 0.002 0.000 0.205 68 K C 1.933 178.545 176.600 0.020 0.000 1.046 68 K CA 0.698 56.994 56.287 0.016 0.000 0.933 68 K CB -0.565 31.945 32.500 0.017 0.000 0.728 68 K HN 0.039 nan 8.250 nan 0.000 0.454 69 L N 0.854 122.089 121.223 0.019 0.000 2.127 69 L HA -0.129 4.212 4.340 0.002 0.000 0.211 69 L C 2.023 178.911 176.870 0.030 0.000 1.089 69 L CA 1.961 56.817 54.840 0.027 0.000 0.757 69 L CB -0.538 41.535 42.059 0.024 0.000 0.899 69 L HN 0.162 nan 8.230 nan 0.000 0.434 70 A N -1.246 121.584 122.820 0.017 0.000 2.216 70 A HA -0.155 4.166 4.320 0.002 0.000 0.214 70 A C 2.085 179.677 177.584 0.014 0.000 1.160 70 A CA 1.308 53.351 52.037 0.010 0.000 0.725 70 A CB -0.580 18.419 19.000 -0.001 0.000 0.784 70 A HN 0.636 nan 8.150 nan 0.000 0.472 71 E N -0.237 119.977 120.200 0.023 0.000 2.152 71 E HA -0.097 4.254 4.350 0.002 0.000 0.192 71 E C 1.041 177.666 176.600 0.042 0.000 0.983 71 E CA 0.988 57.404 56.400 0.027 0.000 0.818 71 E CB 0.018 29.736 29.700 0.030 0.000 0.758 71 E HN 0.596 nan 8.360 nan 0.000 0.467 72 N N -0.451 118.287 118.700 0.064 0.000 2.257 72 N HA 0.071 4.812 4.740 0.002 0.000 0.200 72 N C -0.295 175.296 175.510 0.136 0.000 1.163 72 N CA 0.198 53.319 53.050 0.118 0.000 0.891 72 N CB 1.458 40.030 38.487 0.142 0.000 1.067 72 N HN 0.012 nan 8.380 nan 0.000 0.497 73 I N 1.983 122.599 120.570 0.078 0.000 2.359 73 I HA 0.133 4.304 4.170 0.002 0.000 0.284 73 I C 1.413 177.520 176.117 -0.016 0.000 1.018 73 I CA -0.062 61.266 61.300 0.045 0.000 1.173 73 I CB 1.186 39.232 38.000 0.076 0.000 1.326 73 I HN -0.068 nan 8.210 nan 0.000 0.462 74 S N 3.856 119.510 115.700 -0.077 0.000 2.446 74 S HA 0.232 4.704 4.470 0.002 0.000 0.225 74 S C 0.859 175.424 174.600 -0.059 0.000 1.016 74 S CA 0.242 58.389 58.200 -0.087 0.000 0.943 74 S CB 0.456 63.568 63.200 -0.148 0.000 0.786 74 S HN 0.702 nan 8.310 nan 0.000 0.508 75 G N -0.177 108.599 108.800 -0.041 0.000 2.698 75 G HA2 0.566 4.527 3.960 0.002 0.000 0.293 75 G HA3 0.566 4.527 3.960 0.002 0.000 0.293 75 G C -1.964 173.025 174.900 0.149 0.000 1.437 75 G CA -0.610 44.545 45.100 0.091 0.000 0.852 75 G HN 0.253 nan 8.290 nan 0.000 0.499 76 V N 1.150 121.180 119.914 0.193 0.000 2.577 76 V HA 0.449 4.570 4.120 0.002 0.000 0.303 76 V C -0.247 175.893 176.094 0.076 0.000 1.042 76 V CA -0.597 61.773 62.300 0.117 0.000 0.872 76 V CB 1.659 33.465 31.823 -0.029 0.000 0.998 76 V HN 0.666 nan 8.190 nan 0.000 0.423 77 I N 5.478 126.114 120.570 0.110 0.000 2.342 77 I HA 0.345 4.516 4.170 0.002 0.000 0.291 77 I C -0.665 175.462 176.117 0.016 0.000 1.010 77 I CA -0.394 60.894 61.300 -0.019 0.000 1.308 77 I CB 1.101 39.151 38.000 0.084 0.000 1.400 77 I HN 0.278 nan 8.210 nan 0.000 0.488 78 L N 6.588 127.773 121.223 -0.063 0.000 2.344 78 L HA 0.461 4.802 4.340 0.002 0.000 0.272 78 L C -0.396 176.510 176.870 0.062 0.000 1.035 78 L CA -0.405 54.448 54.840 0.022 0.000 0.807 78 L CB 1.244 43.254 42.059 -0.082 0.000 1.237 78 L HN 0.335 nan 8.230 nan 0.000 0.442 79 F N 0.471 120.426 119.950 0.008 0.000 2.379 79 F HA 0.214 4.742 4.527 0.002 0.000 0.332 79 F C 1.701 177.537 175.800 0.060 0.000 1.096 79 F CA -0.027 57.993 58.000 0.035 0.000 1.105 79 F CB 0.698 39.735 39.000 0.062 0.000 1.189 79 F HN 0.738 nan 8.300 nan 0.000 0.515 80 H N 2.529 121.093 119.070 -0.843 0.000 2.292 80 H HA -0.281 4.277 4.556 0.002 0.000 0.292 80 H C 2.112 177.321 175.328 -0.198 0.000 1.100 80 H CA 2.796 58.555 56.048 -0.482 0.000 1.238 80 H CB -0.099 29.393 29.762 -0.451 0.000 1.355 80 H HN 0.809 nan 8.280 nan 0.000 0.484 81 E N -0.934 119.181 120.200 -0.143 0.000 2.118 81 E HA -0.185 4.167 4.350 0.002 0.000 0.195 81 E C 1.854 178.539 176.600 0.141 0.000 0.992 81 E CA 1.825 58.311 56.400 0.143 0.000 0.804 81 E CB -0.295 29.573 29.700 0.282 0.000 0.741 81 E HN 0.530 nan 8.360 nan 0.000 0.458 82 T N 1.503 116.155 114.554 0.163 0.000 2.867 82 T HA -0.112 4.239 4.350 0.002 0.000 0.268 82 T C 1.741 176.518 174.700 0.128 0.000 1.057 82 T CA 1.019 63.268 62.100 0.249 0.000 1.136 82 T CB -0.284 68.780 68.868 0.326 0.000 0.874 82 T HN 0.136 nan 8.240 nan 0.000 0.466 83 L N 0.495 121.628 121.223 -0.151 0.000 2.187 83 L HA -0.075 4.266 4.340 0.002 0.000 0.213 83 L C 1.074 177.576 176.870 -0.613 0.000 1.100 83 L CA 1.666 56.229 54.840 -0.461 0.000 0.765 83 L CB -0.586 41.025 42.059 -0.746 0.000 0.904 83 L HN 0.309 nan 8.230 nan 0.000 0.437 84 Y N -1.324 118.940 120.300 -0.060 0.000 2.584 84 Y HA 0.353 4.904 4.550 0.002 0.000 0.254 84 Y C 0.984 176.833 175.900 -0.085 0.000 1.177 84 Y CA -0.691 57.366 58.100 -0.071 0.000 1.216 84 Y CB -0.239 38.167 38.460 -0.090 0.000 1.172 84 Y HN 0.230 nan 8.280 nan 0.000 0.529 85 Q N 0.840 120.620 119.800 -0.034 0.000 2.199 85 Q HA 0.451 4.792 4.340 0.002 0.000 0.232 85 Q C -0.471 175.181 176.000 -0.580 0.000 0.969 85 Q CA -0.604 55.053 55.803 -0.243 0.000 0.925 85 Q CB 1.392 30.007 28.738 -0.204 0.000 1.198 85 Q HN 0.153 nan 8.270 nan 0.000 0.494 86 K N -0.103 119.884 120.400 -0.688 0.000 2.435 86 K HA 0.646 4.967 4.320 0.002 0.000 0.251 86 K C -1.034 175.167 176.600 -0.665 0.000 0.954 86 K CA -0.776 55.140 56.287 -0.617 0.000 0.820 86 K CB 1.876 34.228 32.500 -0.247 0.000 1.292 86 K HN 0.632 nan 8.250 nan 0.000 0.436 87 A N 0.831 123.463 122.820 -0.313 0.000 2.310 87 A HA 0.054 4.375 4.320 0.002 0.000 0.260 87 A C 0.473 178.066 177.584 0.013 0.000 1.112 87 A CA 0.021 52.093 52.037 0.059 0.000 0.804 87 A CB -0.006 19.125 19.000 0.218 0.000 1.081 87 A HN 0.831 nan 8.150 nan 0.000 0.499 88 D N 0.114 120.556 120.400 0.070 0.000 2.158 88 D HA -0.159 4.482 4.640 0.002 0.000 0.197 88 D C 1.064 177.382 176.300 0.029 0.000 0.995 88 D CA 2.012 56.041 54.000 0.048 0.000 0.846 88 D CB -0.149 40.690 40.800 0.064 0.000 0.941 88 D HN 0.717 nan 8.370 nan 0.000 0.456 89 D N -1.458 118.962 120.400 0.034 0.000 2.328 89 D HA 0.133 4.774 4.640 0.002 0.000 0.226 89 D C 1.433 177.739 176.300 0.011 0.000 1.066 89 D CA 0.738 54.753 54.000 0.025 0.000 0.861 89 D CB -0.117 40.702 40.800 0.032 0.000 0.912 89 D HN 0.230 nan 8.370 nan 0.000 0.521 90 G N -0.511 108.286 108.800 -0.005 0.000 2.176 90 G HA2 -0.255 3.706 3.960 0.002 0.000 0.253 90 G HA3 -0.255 3.706 3.960 0.002 0.000 0.253 90 G C 0.319 175.203 174.900 -0.026 0.000 0.979 90 G CA 0.287 45.373 45.100 -0.023 0.000 0.641 90 G HN 0.444 nan 8.290 nan 0.000 0.530 91 T N 3.370 117.920 114.554 -0.006 0.000 2.794 91 T HA 0.491 4.842 4.350 0.002 0.000 0.296 91 T C -2.161 172.530 174.700 -0.014 0.000 0.949 91 T CA -0.606 61.499 62.100 0.009 0.000 1.101 91 T CB 1.686 70.581 68.868 0.044 0.000 0.905 91 T HN 0.093 nan 8.240 nan 0.000 0.516 92 P HA 0.090 nan 4.420 nan 0.000 0.268 92 P C 0.589 177.930 177.300 0.069 0.000 1.204 92 P CA -0.326 62.748 63.100 -0.044 0.000 0.768 92 P CB 0.283 31.971 31.700 -0.021 0.000 0.842 93 F N 2.456 122.417 119.950 0.018 0.000 2.120 93 F HA -0.245 4.283 4.527 0.002 0.000 0.300 93 F C 2.407 178.138 175.800 -0.116 0.000 1.095 93 F CA 1.678 59.691 58.000 0.022 0.000 1.249 93 F CB -1.976 37.123 39.000 0.166 0.000 0.995 93 F HN 0.339 nan 8.300 nan 0.000 0.480 94 A N -0.515 122.341 122.820 0.060 0.000 1.908 94 A HA -0.261 4.060 4.320 0.002 0.000 0.218 94 A C 2.262 179.817 177.584 -0.050 0.000 1.181 94 A CA 1.940 53.941 52.037 -0.060 0.000 0.627 94 A CB -0.896 18.053 19.000 -0.085 0.000 0.818 94 A HN 0.452 nan 8.150 nan 0.000 0.445 95 E N -0.318 119.878 120.200 -0.008 0.000 2.072 95 E HA -0.127 4.224 4.350 0.002 0.000 0.191 95 E C 1.885 178.482 176.600 -0.003 0.000 0.985 95 E CA 1.011 57.408 56.400 -0.004 0.000 0.801 95 E CB -0.209 29.497 29.700 0.010 0.000 0.750 95 E HN 0.673 nan 8.360 nan 0.000 0.452 96 I N 0.924 121.507 120.570 0.022 0.000 2.127 96 I HA -0.331 3.840 4.170 0.002 0.000 0.241 96 I C 2.402 178.491 176.117 -0.047 0.000 1.075 96 I CA 1.097 62.407 61.300 0.017 0.000 1.334 96 I CB -0.296 37.755 38.000 0.086 0.000 1.040 96 I HN 0.214 nan 8.210 nan 0.000 0.405 97 L N 0.363 121.513 121.223 -0.122 0.000 2.046 97 L HA -0.203 4.138 4.340 0.002 0.000 0.208 97 L C 2.690 179.497 176.870 -0.105 0.000 1.077 97 L CA 1.262 55.993 54.840 -0.182 0.000 0.747 97 L CB -0.685 41.161 42.059 -0.355 0.000 0.896 97 L HN 0.204 nan 8.230 nan 0.000 0.432 98 K N 0.457 120.810 120.400 -0.080 0.000 2.057 98 K HA -0.199 4.122 4.320 0.002 0.000 0.207 98 K C 2.052 178.633 176.600 -0.032 0.000 1.049 98 K CA 1.203 57.461 56.287 -0.048 0.000 0.931 98 K CB -0.285 32.193 32.500 -0.037 0.000 0.714 98 K HN 0.271 nan 8.250 nan 0.000 0.440 99 K N 1.478 121.862 120.400 -0.026 0.000 2.103 99 K HA -0.117 4.204 4.320 0.002 0.000 0.207 99 K C 1.645 178.236 176.600 -0.015 0.000 1.048 99 K CA 1.306 57.585 56.287 -0.014 0.000 0.930 99 K CB 0.086 32.582 32.500 -0.006 0.000 0.716 99 K HN 0.070 nan 8.250 nan 0.000 0.444 100 K N -0.852 119.534 120.400 -0.024 0.000 2.487 100 K HA 0.046 4.367 4.320 0.002 0.000 0.192 100 K C 0.619 177.206 176.600 -0.022 0.000 1.027 100 K CA 0.532 56.806 56.287 -0.021 0.000 1.054 100 K CB 0.559 33.043 32.500 -0.027 0.000 0.824 100 K HN 0.352 nan 8.250 nan 0.000 0.510 101 G N 1.996 110.782 108.800 -0.023 0.000 2.160 101 G HA2 -0.259 3.702 3.960 0.002 0.000 0.244 101 G HA3 -0.259 3.702 3.960 0.002 0.000 0.244 101 G C 0.007 174.893 174.900 -0.023 0.000 1.022 101 G CA -0.193 44.896 45.100 -0.019 0.000 0.741 101 G HN 0.250 nan 8.290 nan 0.000 0.508 102 I N 0.595 121.144 120.570 -0.036 0.000 2.385 102 I HA 0.425 4.596 4.170 0.002 0.000 0.294 102 I C 1.024 177.128 176.117 -0.020 0.000 0.988 102 I CA -0.988 60.290 61.300 -0.036 0.000 1.265 102 I CB 1.197 39.158 38.000 -0.066 0.000 1.388 102 I HN -0.013 nan 8.210 nan 0.000 0.480 103 I N 6.282 126.868 120.570 0.028 0.000 2.519 103 I HA 0.211 4.382 4.170 0.002 0.000 0.287 103 I C -0.181 176.025 176.117 0.147 0.000 1.047 103 I CA -0.340 61.020 61.300 0.100 0.000 1.381 103 I CB 0.725 38.810 38.000 0.142 0.000 1.417 103 I HN 0.292 nan 8.210 nan 0.000 0.540 104 L N 5.106 126.356 121.223 0.045 0.000 2.307 104 L HA 0.656 4.997 4.340 0.002 0.000 0.282 104 L C 0.451 177.069 176.870 -0.420 0.000 1.051 104 L CA -0.399 54.361 54.840 -0.134 0.000 0.804 104 L CB 1.370 43.327 42.059 -0.169 0.000 1.197 104 L HN 0.689 nan 8.230 nan 0.000 0.431 105 G N 2.435 110.744 108.800 -0.817 0.000 2.533 105 G HA2 0.708 4.669 3.960 0.002 0.000 0.304 105 G HA3 0.708 4.669 3.960 0.002 0.000 0.304 105 G C -1.831 172.651 174.900 -0.695 0.000 1.263 105 G CA -0.381 43.813 45.100 -1.511 0.000 0.964 105 G HN 0.380 nan 8.290 nan 0.000 0.479 106 I N -0.073 120.158 120.570 -0.565 0.000 2.619 106 I HA 0.455 4.626 4.170 0.002 0.000 0.292 106 I C -0.335 175.635 176.117 -0.244 0.000 1.100 106 I CA -1.293 59.747 61.300 -0.433 0.000 1.043 106 I CB 2.133 39.703 38.000 -0.716 0.000 1.239 106 I HN 0.362 nan 8.210 nan 0.000 0.420 107 K N 6.490 126.807 120.400 -0.140 0.000 2.312 107 K HA 0.333 4.654 4.320 0.002 0.000 0.287 107 K C 0.269 176.866 176.600 -0.005 0.000 1.062 107 K CA 0.066 56.345 56.287 -0.013 0.000 0.934 107 K CB 0.926 33.469 32.500 0.072 0.000 1.027 107 K HN 0.633 nan 8.250 nan 0.000 0.478 108 V N 0.201 120.160 119.914 0.076 0.000 3.604 108 V HA 0.076 4.197 4.120 0.002 0.000 0.277 108 V C 0.283 176.441 176.094 0.107 0.000 1.399 108 V CA 0.046 62.454 62.300 0.180 0.000 1.034 108 V CB -0.468 31.568 31.823 0.355 0.000 0.824 108 V HN 0.797 nan 8.190 nan 0.000 0.439 109 D N 0.908 121.223 120.400 -0.141 0.000 2.360 109 D HA 0.192 4.833 4.640 0.002 0.000 0.242 109 D C 0.292 176.390 176.300 -0.336 0.000 1.184 109 D CA -0.234 53.379 54.000 -0.644 0.000 0.930 109 D CB 0.704 40.736 40.800 -1.281 0.000 1.161 109 D HN 0.256 nan 8.370 nan 0.000 0.447 110 K N 0.615 120.787 120.400 -0.380 0.000 2.593 110 K HA 0.415 4.736 4.320 0.002 0.000 0.208 110 K C 0.305 176.795 176.600 -0.182 0.000 1.051 110 K CA -0.248 55.930 56.287 -0.181 0.000 1.111 110 K CB 0.583 33.026 32.500 -0.096 0.000 0.849 110 K HN 0.729 nan 8.250 nan 0.000 0.479 111 G N 0.846 109.493 108.800 -0.255 0.000 2.728 111 G HA2 -0.240 3.721 3.960 0.002 0.000 0.294 111 G HA3 -0.240 3.721 3.960 0.002 0.000 0.294 111 G C -0.363 174.435 174.900 -0.169 0.000 1.342 111 G CA -0.504 44.485 45.100 -0.184 0.000 0.866 111 G HN 0.246 nan 8.290 nan 0.000 0.534 112 V N -1.820 118.036 119.914 -0.098 0.000 2.863 112 V HA 0.911 5.033 4.120 0.002 0.000 0.307 112 V C 0.856 176.950 176.094 -0.001 0.000 1.061 112 V CA 0.135 62.408 62.300 -0.045 0.000 1.024 112 V CB 1.256 33.075 31.823 -0.007 0.000 1.049 112 V HN 2.338 nan 8.190 nan 0.000 0.471 113 V N -0.005 119.924 119.914 0.024 0.000 2.925 113 V HA 0.780 4.901 4.120 0.002 0.000 0.311 113 V C -2.881 173.253 176.094 0.066 0.000 1.104 113 V CA -2.369 59.962 62.300 0.051 0.000 0.954 113 V CB 1.688 33.530 31.823 0.031 0.000 1.022 113 V HN 0.853 nan 8.190 nan 0.000 0.427 114 P HA 0.360 nan 4.420 nan 0.000 0.271 114 P C -0.657 176.660 177.300 0.029 0.000 1.216 114 P CA -0.106 63.007 63.100 0.022 0.000 0.776 114 P CB 0.633 32.333 31.700 -0.001 0.000 0.881 115 L N 3.663 124.883 121.223 -0.005 0.000 2.268 115 L HA 0.280 4.621 4.340 0.002 0.000 0.289 115 L C 0.665 177.567 176.870 0.053 0.000 1.064 115 L CA -0.890 53.966 54.840 0.027 0.000 0.824 115 L CB -0.350 41.707 42.059 -0.005 0.000 1.202 115 L HN 0.300 nan 8.230 nan 0.000 0.433 116 F N 3.460 123.378 119.950 -0.052 0.000 2.578 116 F HA 0.335 4.863 4.527 0.002 0.000 0.381 116 F C 1.302 177.076 175.800 -0.042 0.000 1.069 116 F CA 0.895 58.866 58.000 -0.047 0.000 1.231 116 F CB 0.561 39.546 39.000 -0.024 0.000 1.086 116 F HN 0.714 nan 8.300 nan 0.000 0.564 117 G N 3.086 111.541 108.800 -0.574 0.000 2.217 117 G HA2 -0.266 3.695 3.960 0.002 0.000 0.246 117 G HA3 -0.266 3.695 3.960 0.002 0.000 0.246 117 G C 0.392 175.150 174.900 -0.237 0.000 0.990 117 G CA 0.297 45.100 45.100 -0.494 0.000 0.627 117 G HN 1.219 nan 8.290 nan 0.000 0.522 118 S N 0.041 115.643 115.700 -0.164 0.000 2.608 118 S HA 0.487 4.958 4.470 0.002 0.000 0.261 118 S C 0.295 174.823 174.600 -0.121 0.000 1.314 118 S CA 0.195 58.328 58.200 -0.112 0.000 0.992 118 S CB 1.091 64.240 63.200 -0.086 0.000 0.935 118 S HN 0.383 nan 8.310 nan 0.000 0.564 119 E N 0.443 120.592 120.200 -0.086 0.000 1.979 119 E HA 0.145 4.496 4.350 0.002 0.000 0.285 119 E C -0.883 175.669 176.600 -0.080 0.000 1.188 119 E CA 0.063 56.420 56.400 -0.072 0.000 1.214 119 E CB -0.737 28.940 29.700 -0.038 0.000 1.210 119 E HN 0.778 nan 8.360 nan 0.000 0.477 120 D N 1.471 121.777 120.400 -0.157 0.000 2.800 120 D HA -0.158 4.483 4.640 0.002 0.000 0.232 120 D C -0.716 175.495 176.300 -0.149 0.000 1.137 120 D CA 0.939 54.797 54.000 -0.237 0.000 0.718 120 D CB -0.320 40.448 40.800 -0.054 0.000 1.084 120 D HN 0.452 nan 8.370 nan 0.000 0.432 121 E N -0.806 119.316 120.200 -0.130 0.000 2.232 121 E HA 0.693 5.044 4.350 0.002 0.000 0.264 121 E C 0.135 176.706 176.600 -0.049 0.000 0.973 121 E CA -1.030 55.338 56.400 -0.054 0.000 0.849 121 E CB 2.109 31.788 29.700 -0.036 0.000 1.198 121 E HN 0.098 nan 8.360 nan 0.000 0.407 122 V N -2.262 117.652 119.914 0.001 0.000 3.160 122 V HA 0.781 4.902 4.120 0.002 0.000 0.310 122 V C -0.467 175.643 176.094 0.025 0.000 1.181 122 V CA -0.549 61.765 62.300 0.023 0.000 1.047 122 V CB 1.823 33.683 31.823 0.061 0.000 1.068 122 V HN 0.701 nan 8.190 nan 0.000 0.441 123 T N -0.199 114.376 114.554 0.034 0.000 2.831 123 T HA 0.691 5.042 4.350 0.002 0.000 0.287 123 T C -0.616 174.110 174.700 0.044 0.000 1.070 123 T CA -0.100 62.030 62.100 0.051 0.000 1.010 123 T CB 2.083 70.986 68.868 0.058 0.000 1.264 123 T HN 1.097 nan 8.240 nan 0.000 0.532 124 T N 2.208 116.813 114.554 0.085 0.000 2.856 124 T HA 0.563 4.914 4.350 0.002 0.000 0.283 124 T C -0.535 174.194 174.700 0.048 0.000 1.008 124 T CA -0.690 61.391 62.100 -0.032 0.000 0.997 124 T CB 1.463 70.211 68.868 -0.201 0.000 0.992 124 T HN 0.703 nan 8.240 nan 0.000 0.454 125 Q N 0.805 120.537 119.800 -0.114 0.000 2.240 125 Q HA 0.749 5.090 4.340 0.002 0.000 0.260 125 Q C 0.493 176.403 176.000 -0.150 0.000 1.018 125 Q CA -0.934 54.864 55.803 -0.008 0.000 0.898 125 Q CB 1.421 30.158 28.738 -0.001 0.000 1.301 125 Q HN 0.839 nan 8.270 nan 0.000 0.469 126 G N -0.090 108.779 108.800 0.115 0.000 2.200 126 G HA2 -0.165 3.797 3.960 0.002 0.000 0.145 126 G HA3 -0.165 3.797 3.960 0.002 0.000 0.145 126 G C 0.327 175.485 174.900 0.430 0.000 1.021 126 G CA 0.044 45.248 45.100 0.175 0.000 0.720 126 G HN 0.504 nan 8.290 nan 0.000 0.494 127 L N 0.560 122.032 121.223 0.415 0.000 2.291 127 L HA 0.170 4.511 4.340 0.002 0.000 0.214 127 L C 0.573 177.538 176.870 0.159 0.000 1.120 127 L CA 0.322 55.318 54.840 0.260 0.000 0.799 127 L CB -0.283 41.869 42.059 0.156 0.000 0.925 127 L HN 0.068 nan 8.230 nan 0.000 0.446 128 D N 1.299 121.779 120.400 0.132 0.000 2.450 128 D HA -0.004 4.637 4.640 0.002 0.000 0.247 128 D C 0.427 176.771 176.300 0.073 0.000 1.162 128 D CA 0.487 54.535 54.000 0.081 0.000 0.879 128 D CB 0.435 41.271 40.800 0.061 0.000 1.163 128 D HN 0.086 nan 8.370 nan 0.000 0.472 129 D N 1.112 121.545 120.400 0.054 0.000 2.911 129 D HA -0.225 4.416 4.640 0.002 0.000 0.227 129 D C 1.379 177.712 176.300 0.054 0.000 1.164 129 D CA 0.178 54.201 54.000 0.038 0.000 0.782 129 D CB -0.889 39.921 40.800 0.018 0.000 1.094 129 D HN 0.320 nan 8.370 nan 0.000 0.425 130 L N 0.283 121.558 121.223 0.088 0.000 2.083 130 L HA -0.078 4.263 4.340 0.002 0.000 0.209 130 L C 2.483 179.406 176.870 0.089 0.000 1.083 130 L CA 2.570 57.486 54.840 0.125 0.000 0.752 130 L CB -0.385 41.782 42.059 0.180 0.000 0.899 130 L HN 0.192 nan 8.230 nan 0.000 0.433 131 A N -0.517 122.335 122.820 0.055 0.000 1.902 131 A HA -0.114 4.207 4.320 0.002 0.000 0.217 131 A C 2.462 180.060 177.584 0.023 0.000 1.181 131 A CA 1.808 53.867 52.037 0.037 0.000 0.623 131 A CB -1.153 17.862 19.000 0.024 0.000 0.818 131 A HN 0.555 nan 8.150 nan 0.000 0.443 132 A N -0.110 122.716 122.820 0.009 0.000 1.877 132 A HA -0.166 4.155 4.320 0.002 0.000 0.216 132 A C 2.240 179.791 177.584 -0.055 0.000 1.186 132 A CA 1.552 53.578 52.037 -0.018 0.000 0.620 132 A CB -0.489 18.499 19.000 -0.021 0.000 0.822 132 A HN 0.559 nan 8.150 nan 0.000 0.443 133 R N -1.030 119.434 120.500 -0.060 0.000 2.091 133 R HA -0.154 4.187 4.340 0.002 0.000 0.238 133 R C 2.260 178.456 176.300 -0.174 0.000 1.136 133 R CA 1.553 57.542 56.100 -0.185 0.000 0.959 133 R CB -0.857 29.395 30.300 -0.081 0.000 0.856 133 R HN 0.596 nan 8.270 nan 0.000 0.437 134 C N 0.185 119.517 119.300 0.053 0.000 2.429 134 C HA -0.059 4.402 4.460 0.002 0.000 0.277 134 C C 2.974 178.017 174.990 0.087 0.000 1.262 134 C CA 0.808 59.918 59.018 0.152 0.000 1.733 134 C CB -0.935 26.887 27.740 0.137 0.000 2.010 134 C HN 0.613 nan 8.230 nan 0.000 0.483 135 A N -0.245 122.592 122.820 0.028 0.000 1.933 135 A HA -0.242 4.079 4.320 0.002 0.000 0.218 135 A C 2.044 179.633 177.584 0.008 0.000 1.175 135 A CA 2.142 54.191 52.037 0.020 0.000 0.628 135 A CB -0.591 18.413 19.000 0.007 0.000 0.814 135 A HN 0.625 nan 8.150 nan 0.000 0.444 136 Q N -1.254 118.517 119.800 -0.049 0.000 2.049 136 Q HA -0.139 4.202 4.340 0.002 0.000 0.198 136 Q C 1.727 177.742 176.000 0.025 0.000 0.971 136 Q CA 1.844 57.611 55.803 -0.060 0.000 0.833 136 Q CB -0.554 28.092 28.738 -0.153 0.000 0.896 136 Q HN 0.651 nan 8.270 nan 0.000 0.434 137 Y N 0.489 120.834 120.300 0.076 0.000 2.207 137 Y HA -0.169 4.382 4.550 0.002 0.000 0.287 137 Y C 2.206 178.112 175.900 0.010 0.000 1.156 137 Y CA 1.565 59.691 58.100 0.043 0.000 1.182 137 Y CB -0.573 37.907 38.460 0.033 0.000 0.979 137 Y HN 0.145 nan 8.280 nan 0.000 0.521 138 K N 0.842 121.341 120.400 0.165 0.000 2.057 138 K HA -0.155 4.166 4.320 0.002 0.000 0.206 138 K C 2.090 178.731 176.600 0.068 0.000 1.050 138 K CA 1.572 57.916 56.287 0.095 0.000 0.935 138 K CB -0.222 32.323 32.500 0.075 0.000 0.715 138 K HN 0.125 nan 8.250 nan 0.000 0.439 139 K N 0.063 120.502 120.400 0.065 0.000 2.147 139 K HA -0.113 4.208 4.320 0.002 0.000 0.205 139 K C 0.488 177.123 176.600 0.059 0.000 1.049 139 K CA 1.690 58.008 56.287 0.051 0.000 0.936 139 K CB 0.045 32.570 32.500 0.043 0.000 0.722 139 K HN 0.184 nan 8.250 nan 0.000 0.446 140 D N -1.052 119.399 120.400 0.084 0.000 2.319 140 D HA 0.086 4.727 4.640 0.002 0.000 0.230 140 D C 0.646 176.951 176.300 0.008 0.000 1.094 140 D CA 0.801 54.847 54.000 0.076 0.000 0.856 140 D CB 0.845 41.739 40.800 0.157 0.000 0.915 140 D HN 0.461 nan 8.370 nan 0.000 0.517 141 G N -0.103 108.705 108.800 0.013 0.000 2.148 141 G HA2 -0.244 3.717 3.960 0.002 0.000 0.203 141 G HA3 -0.244 3.717 3.960 0.002 0.000 0.203 141 G C 0.346 175.226 174.900 -0.032 0.000 0.993 141 G CA -0.194 44.897 45.100 -0.015 0.000 0.661 141 G HN 0.365 nan 8.290 nan 0.000 0.518 142 C N 0.803 120.089 119.300 -0.023 0.000 2.365 142 C HA 0.691 5.152 4.460 0.002 0.000 0.351 142 C C 0.921 175.908 174.990 -0.005 0.000 1.240 142 C CA -0.245 58.731 59.018 -0.069 0.000 2.062 142 C CB 1.285 28.954 27.740 -0.117 0.000 2.387 142 C HN 0.444 nan 8.230 nan 0.000 0.537 143 D N 0.076 120.486 120.400 0.017 0.000 2.498 143 D HA 0.180 4.821 4.640 0.002 0.000 0.223 143 D C -0.209 176.220 176.300 0.215 0.000 1.125 143 D CA 0.494 54.563 54.000 0.116 0.000 0.835 143 D CB 0.622 41.508 40.800 0.142 0.000 1.086 143 D HN 0.605 nan 8.370 nan 0.000 0.510 144 F N 0.365 120.320 119.950 0.008 0.000 2.643 144 F HA 0.807 5.335 4.527 0.002 0.000 0.314 144 F C -1.465 174.359 175.800 0.041 0.000 1.096 144 F CA -1.508 56.504 58.000 0.021 0.000 0.953 144 F CB 1.301 40.307 39.000 0.009 0.000 1.345 144 F HN -0.183 nan 8.300 nan 0.000 0.468 145 A N 1.806 124.747 122.820 0.202 0.000 2.527 145 A HA 0.795 5.116 4.320 0.002 0.000 0.293 145 A C -1.675 176.104 177.584 0.324 0.000 1.117 145 A CA -0.941 51.186 52.037 0.151 0.000 0.723 145 A CB 2.138 21.292 19.000 0.257 0.000 1.313 145 A HN 0.876 nan 8.150 nan 0.000 0.411 146 K N 0.950 121.504 120.400 0.256 0.000 2.427 146 K HA 0.443 4.764 4.320 0.002 0.000 0.252 146 K C -2.247 174.438 176.600 0.141 0.000 0.931 146 K CA -0.364 56.061 56.287 0.231 0.000 0.793 146 K CB 1.917 34.504 32.500 0.144 0.000 1.211 146 K HN 0.793 nan 8.250 nan 0.000 0.426 147 W N 6.022 127.162 121.300 -0.267 0.000 3.132 147 W HA 0.351 5.012 4.660 0.001 0.000 0.337 147 W C -1.766 174.574 176.519 -0.299 0.000 1.082 147 W CA -0.597 56.439 57.345 -0.515 0.000 1.242 147 W CB 1.129 29.734 29.460 -1.425 0.000 1.354 147 W HN 0.669 nan 8.180 nan 0.000 0.461 148 R N 5.255 125.652 120.500 -0.172 0.000 2.295 148 R HA 0.621 4.962 4.340 0.002 0.000 0.324 148 R C -1.139 175.118 176.300 -0.072 0.000 0.968 148 R CA -0.046 56.020 56.100 -0.058 0.000 0.837 148 R CB 0.867 31.129 30.300 -0.063 0.000 1.133 148 R HN 0.459 nan 8.270 nan 0.000 0.450 149 C N 3.808 123.150 119.300 0.070 0.000 2.391 149 C HA 0.582 5.043 4.460 0.002 0.000 0.339 149 C C -0.369 174.647 174.990 0.043 0.000 1.205 149 C CA -0.609 58.454 59.018 0.075 0.000 1.937 149 C CB 1.551 29.370 27.740 0.132 0.000 2.341 149 C HN 0.536 nan 8.230 nan 0.000 0.516 150 V N 4.420 124.356 119.914 0.037 0.000 2.487 150 V HA 0.512 4.633 4.120 0.002 0.000 0.298 150 V C -0.415 175.700 176.094 0.034 0.000 1.028 150 V CA -0.272 62.050 62.300 0.037 0.000 0.860 150 V CB 1.394 33.248 31.823 0.052 0.000 0.991 150 V HN 0.669 nan 8.190 nan 0.000 0.427 151 L N 5.385 126.624 121.223 0.026 0.000 2.346 151 L HA 0.645 4.986 4.340 0.002 0.000 0.276 151 L C -0.266 176.614 176.870 0.016 0.000 1.006 151 L CA -0.706 54.144 54.840 0.017 0.000 0.817 151 L CB 2.008 44.072 42.059 0.008 0.000 1.272 151 L HN 0.527 nan 8.230 nan 0.000 0.421 152 K N 4.296 124.705 120.400 0.015 0.000 2.244 152 K HA 0.595 4.916 4.320 0.002 0.000 0.260 152 K C -0.939 175.651 176.600 -0.017 0.000 0.951 152 K CA -0.640 55.658 56.287 0.018 0.000 0.826 152 K CB 2.553 35.080 32.500 0.045 0.000 1.108 152 K HN 0.446 nan 8.250 nan 0.000 0.433 153 I N 2.277 122.815 120.570 -0.054 0.000 2.352 153 I HA 0.286 4.457 4.170 0.002 0.000 0.290 153 I C 0.634 176.723 176.117 -0.047 0.000 1.036 153 I CA 0.043 61.264 61.300 -0.132 0.000 1.336 153 I CB 1.179 38.914 38.000 -0.441 0.000 1.407 153 I HN 0.823 nan 8.210 nan 0.000 0.497 154 G N 4.568 113.352 108.800 -0.027 0.000 2.911 154 G HA2 0.236 4.197 3.960 0.002 0.000 0.299 154 G HA3 0.236 4.197 3.960 0.002 0.000 0.299 154 G C 0.187 175.092 174.900 0.008 0.000 1.283 154 G CA -0.511 44.597 45.100 0.013 0.000 0.805 154 G HN 0.534 nan 8.290 nan 0.000 0.548 155 K N -0.586 119.824 120.400 0.017 0.000 2.032 155 K HA -0.072 4.249 4.320 0.002 0.000 0.209 155 K C 0.934 177.538 176.600 0.008 0.000 1.048 155 K CA 1.825 58.121 56.287 0.015 0.000 0.927 155 K CB -0.044 32.465 32.500 0.016 0.000 0.712 155 K HN 0.361 nan 8.250 nan 0.000 0.441 156 N N 0.261 118.964 118.700 0.005 0.000 2.197 156 N HA 0.017 4.758 4.740 0.002 0.000 0.228 156 N C -0.679 174.832 175.510 0.003 0.000 1.212 156 N CA 0.243 53.295 53.050 0.004 0.000 0.883 156 N CB 1.482 39.971 38.487 0.003 0.000 1.107 156 N HN 0.281 nan 8.380 nan 0.000 0.519 157 T N -1.314 113.238 114.554 -0.003 0.000 2.908 157 T HA 0.544 4.895 4.350 0.002 0.000 0.290 157 T C -3.121 171.567 174.700 -0.020 0.000 1.034 157 T CA -2.098 59.998 62.100 -0.006 0.000 1.010 157 T CB 2.799 71.664 68.868 -0.004 0.000 1.068 157 T HN -0.216 nan 8.240 nan 0.000 0.481 158 P HA 0.248 nan 4.420 nan 0.000 0.275 158 P C 0.072 177.379 177.300 0.011 0.000 1.227 158 P CA -0.282 62.815 63.100 -0.005 0.000 0.781 158 P CB 0.695 32.391 31.700 -0.007 0.000 0.906 159 S N 2.278 117.986 115.700 0.013 0.000 2.669 159 S HA 0.113 4.584 4.470 0.002 0.000 0.270 159 S C 1.091 175.730 174.600 0.065 0.000 1.225 159 S CA -0.345 57.880 58.200 0.042 0.000 0.991 159 S CB 0.124 63.340 63.200 0.027 0.000 0.987 159 S HN 0.474 nan 8.310 nan 0.000 0.552 160 Y N 0.772 121.068 120.300 -0.006 0.000 2.207 160 Y HA -0.192 4.359 4.550 0.002 0.000 0.287 160 Y C 2.736 178.636 175.900 -0.000 0.000 1.156 160 Y CA 2.351 60.450 58.100 -0.002 0.000 1.182 160 Y CB -0.546 37.913 38.460 -0.002 0.000 0.979 160 Y HN 0.911 nan 8.280 nan 0.000 0.521 161 Q N -0.635 119.123 119.800 -0.070 0.000 2.030 161 Q HA -0.259 4.082 4.340 0.002 0.000 0.204 161 Q C 2.588 178.487 176.000 -0.167 0.000 0.986 161 Q CA 2.347 58.061 55.803 -0.147 0.000 0.843 161 Q CB -0.529 28.187 28.738 -0.036 0.000 0.904 161 Q HN 0.501 nan 8.270 nan 0.000 0.420 162 S N -0.192 115.451 115.700 -0.095 0.000 2.368 162 S HA -0.141 4.330 4.470 0.002 0.000 0.225 162 S C 1.932 176.481 174.600 -0.085 0.000 1.030 162 S CA 1.321 59.481 58.200 -0.066 0.000 0.999 162 S CB -0.338 62.842 63.200 -0.033 0.000 0.844 162 S HN 0.457 nan 8.310 nan 0.000 0.459 163 I N 1.155 121.660 120.570 -0.108 0.000 2.179 163 I HA -0.156 4.016 4.170 0.002 0.000 0.242 163 I C 2.410 178.433 176.117 -0.157 0.000 1.088 163 I CA 1.174 62.413 61.300 -0.102 0.000 1.357 163 I CB -0.461 37.504 38.000 -0.058 0.000 1.051 163 I HN 0.351 nan 8.210 nan 0.000 0.409 164 L N 1.181 122.218 121.223 -0.310 0.000 1.989 164 L HA -0.247 4.094 4.340 0.002 0.000 0.211 164 L C 2.461 179.234 176.870 -0.162 0.000 1.071 164 L CA 2.163 56.815 54.840 -0.312 0.000 0.749 164 L CB -0.653 41.048 42.059 -0.596 0.000 0.890 164 L HN 0.203 nan 8.230 nan 0.000 0.431 165 E N 0.017 120.134 120.200 -0.140 0.000 2.047 165 E HA -0.214 4.137 4.350 0.002 0.000 0.191 165 E C 1.988 178.568 176.600 -0.034 0.000 0.987 165 E CA 1.808 58.169 56.400 -0.065 0.000 0.799 165 E CB -0.492 29.182 29.700 -0.043 0.000 0.752 165 E HN 0.609 nan 8.360 nan 0.000 0.449 166 N N 0.121 118.802 118.700 -0.031 0.000 2.188 166 N HA -0.117 4.624 4.740 0.002 0.000 0.184 166 N C 1.657 177.152 175.510 -0.025 0.000 1.018 166 N CA 1.285 54.338 53.050 0.004 0.000 0.858 166 N CB -0.216 38.281 38.487 0.016 0.000 0.989 166 N HN 0.298 nan 8.380 nan 0.000 0.426 167 A N 1.375 124.160 122.820 -0.057 0.000 1.902 167 A HA -0.165 4.157 4.320 0.002 0.000 0.217 167 A C 2.136 179.664 177.584 -0.093 0.000 1.181 167 A CA 1.602 53.591 52.037 -0.080 0.000 0.623 167 A CB -0.734 18.221 19.000 -0.075 0.000 0.818 167 A HN 0.300 nan 8.150 nan 0.000 0.443 168 N N -0.566 118.091 118.700 -0.072 0.000 2.142 168 N HA -0.114 4.627 4.740 0.002 0.000 0.186 168 N C 1.538 176.943 175.510 -0.175 0.000 1.023 168 N CA 1.451 54.453 53.050 -0.081 0.000 0.852 168 N CB -0.257 38.225 38.487 -0.009 0.000 0.998 168 N HN 0.128 nan 8.380 nan 0.000 0.424 169 V N 0.482 120.333 119.914 -0.105 0.000 2.407 169 V HA -0.132 3.989 4.120 0.002 0.000 0.248 169 V C 2.075 178.002 176.094 -0.278 0.000 1.055 169 V CA 1.300 63.527 62.300 -0.121 0.000 1.049 169 V CB -0.367 31.495 31.823 0.064 0.000 0.662 169 V HN 0.351 nan 8.190 nan 0.000 0.455 170 L N -0.102 120.996 121.223 -0.207 0.000 2.042 170 L HA -0.169 4.172 4.340 0.002 0.000 0.210 170 L C 2.703 179.435 176.870 -0.230 0.000 1.076 170 L CA 1.777 56.485 54.840 -0.221 0.000 0.749 170 L CB -0.774 41.218 42.059 -0.113 0.000 0.893 170 L HN 0.413 nan 8.230 nan 0.000 0.432 171 A N -0.573 122.075 122.820 -0.287 0.000 1.930 171 A HA -0.159 4.162 4.320 0.002 0.000 0.217 171 A C 2.372 179.679 177.584 -0.462 0.000 1.175 171 A CA 1.112 52.935 52.037 -0.355 0.000 0.627 171 A CB -0.340 18.441 19.000 -0.366 0.000 0.815 171 A HN 0.226 nan 8.150 nan 0.000 0.443 172 R N -1.294 118.894 120.500 -0.520 0.000 2.073 172 R HA -0.156 4.186 4.340 0.002 0.000 0.234 172 R C 2.108 178.210 176.300 -0.329 0.000 1.134 172 R CA 1.816 57.670 56.100 -0.411 0.000 0.952 172 R CB -1.237 28.876 30.300 -0.312 0.000 0.850 172 R HN 0.777 nan 8.270 nan 0.000 0.433 173 Y N 1.133 121.095 120.300 -0.563 0.000 2.128 173 Y HA -0.223 4.328 4.550 0.002 0.000 0.284 173 Y C 2.170 177.867 175.900 -0.339 0.000 1.154 173 Y CA 1.595 59.318 58.100 -0.629 0.000 1.149 173 Y CB -0.604 37.063 38.460 -1.323 0.000 0.976 173 Y HN 0.051 nan 8.280 nan 0.000 0.505 174 A N -0.312 122.050 122.820 -0.765 0.000 1.877 174 A HA -0.187 4.134 4.320 0.002 0.000 0.216 174 A C 2.543 179.903 177.584 -0.372 0.000 1.186 174 A CA 1.978 53.611 52.037 -0.674 0.000 0.620 174 A CB -1.558 17.217 19.000 -0.376 0.000 0.822 174 A HN 0.579 nan 8.150 nan 0.000 0.443 175 S N -0.290 115.257 115.700 -0.255 0.000 2.365 175 S HA -0.177 4.294 4.470 0.002 0.000 0.225 175 S C 1.921 176.455 174.600 -0.110 0.000 1.039 175 S CA 1.697 59.823 58.200 -0.124 0.000 1.033 175 S CB -0.551 62.596 63.200 -0.088 0.000 0.887 175 S HN 0.476 nan 8.310 nan 0.000 0.447 176 I N 0.827 121.308 120.570 -0.149 0.000 2.179 176 I HA -0.222 3.949 4.170 0.002 0.000 0.242 176 I C 2.631 178.701 176.117 -0.078 0.000 1.088 176 I CA 1.083 62.332 61.300 -0.086 0.000 1.357 176 I CB -0.558 37.406 38.000 -0.061 0.000 1.051 176 I HN 0.429 nan 8.210 nan 0.000 0.409 177 C N 0.422 119.625 119.300 -0.161 0.000 2.413 177 C HA -0.196 4.265 4.460 0.002 0.000 0.276 177 C C 2.849 177.808 174.990 -0.053 0.000 1.236 177 C CA 0.922 59.875 59.018 -0.109 0.000 1.735 177 C CB -1.195 26.410 27.740 -0.224 0.000 2.031 177 C HN 0.525 nan 8.230 nan 0.000 0.474 178 Q N 1.022 120.781 119.800 -0.068 0.000 2.135 178 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 178 Q C 2.369 178.375 176.000 0.010 0.000 0.981 178 Q CA 1.997 57.798 55.803 -0.004 0.000 0.856 178 Q CB -0.437 28.319 28.738 0.030 0.000 0.902 178 Q HN 0.880 nan 8.270 nan 0.000 0.425 179 S N 0.546 116.246 115.700 0.001 0.000 2.399 179 S HA -0.127 4.344 4.470 0.002 0.000 0.231 179 S C 1.547 176.156 174.600 0.015 0.000 1.022 179 S CA 0.815 59.023 58.200 0.012 0.000 0.983 179 S CB 0.070 63.277 63.200 0.012 0.000 0.803 179 S HN 0.238 nan 8.310 nan 0.000 0.480 180 Q N 0.657 120.468 119.800 0.017 0.000 2.201 180 Q HA 0.345 4.686 4.340 0.002 0.000 0.217 180 Q C -0.254 175.767 176.000 0.035 0.000 0.860 180 Q CA -0.082 55.737 55.803 0.027 0.000 0.984 180 Q CB -0.018 28.742 28.738 0.036 0.000 1.095 180 Q HN 0.686 nan 8.270 nan 0.000 0.477 181 R N 0.013 120.531 120.500 0.031 0.000 3.656 181 R HA -0.150 4.191 4.340 0.002 0.000 0.297 181 R C -0.429 175.903 176.300 0.053 0.000 1.166 181 R CA 0.489 56.612 56.100 0.038 0.000 0.799 181 R CB -2.178 28.143 30.300 0.034 0.000 1.285 181 R HN 0.221 nan 8.270 nan 0.000 0.477 182 I N 0.556 121.158 120.570 0.053 0.000 2.436 182 I HA 0.255 4.426 4.170 0.002 0.000 0.289 182 I C 0.565 176.722 176.117 0.066 0.000 1.010 182 I CA -1.217 60.127 61.300 0.072 0.000 1.098 182 I CB 2.127 40.174 38.000 0.079 0.000 1.266 182 I HN -0.208 nan 8.210 nan 0.000 0.434 183 V N 8.617 128.598 119.914 0.112 0.000 2.470 183 V HA 0.153 4.274 4.120 0.002 0.000 0.276 183 V C -1.957 174.206 176.094 0.115 0.000 1.040 183 V CA -1.159 61.201 62.300 0.099 0.000 1.008 183 V CB 0.590 32.475 31.823 0.104 0.000 0.990 183 V HN 0.543 nan 8.190 nan 0.000 0.477 184 P HA 0.366 nan 4.420 nan 0.000 0.287 184 P C -0.583 176.794 177.300 0.129 0.000 1.281 184 P CA -0.293 62.805 63.100 -0.004 0.000 0.781 184 P CB 1.033 32.504 31.700 -0.381 0.000 0.903 185 I N 3.660 124.402 120.570 0.286 0.000 2.312 185 I HA 0.140 4.311 4.170 0.002 0.000 0.291 185 I C 0.446 176.733 176.117 0.285 0.000 1.031 185 I CA -0.898 60.533 61.300 0.220 0.000 1.293 185 I CB 1.158 39.288 38.000 0.216 0.000 1.403 185 I HN 0.010 nan 8.210 nan 0.000 0.484 186 V N 6.742 126.761 119.914 0.174 0.000 2.427 186 V HA 0.097 4.218 4.120 0.002 0.000 0.268 186 V C 0.455 176.598 176.094 0.082 0.000 1.046 186 V CA -0.117 62.268 62.300 0.142 0.000 0.970 186 V CB 0.826 32.657 31.823 0.014 0.000 1.001 186 V HN 0.739 nan 8.190 nan 0.000 0.476 187 E N 7.702 127.961 120.200 0.099 0.000 2.593 187 E HA 0.351 4.702 4.350 0.002 0.000 0.232 187 E C -2.679 173.962 176.600 0.069 0.000 1.026 187 E CA -1.897 54.548 56.400 0.076 0.000 0.772 187 E CB 1.728 31.483 29.700 0.091 0.000 1.310 187 E HN 0.464 nan 8.360 nan 0.000 0.413 188 P HA 0.164 nan 4.420 nan 0.000 0.245 188 P C -0.864 176.457 177.300 0.036 0.000 1.740 188 P CA -0.234 62.885 63.100 0.032 0.000 1.125 188 P CB 0.253 31.956 31.700 0.003 0.000 1.747 189 E N 2.679 122.903 120.200 0.040 0.000 2.180 189 E HA 0.196 4.547 4.350 0.002 0.000 0.283 189 E C -0.647 175.969 176.600 0.027 0.000 1.061 189 E CA -0.625 55.796 56.400 0.036 0.000 0.861 189 E CB 0.644 30.359 29.700 0.024 0.000 1.056 189 E HN 0.075 nan 8.360 nan 0.000 0.407 190 V N 7.043 126.977 119.914 0.033 0.000 2.389 190 V HA 0.105 4.226 4.120 0.002 0.000 0.264 190 V C 0.568 176.681 176.094 0.032 0.000 1.049 190 V CA -0.332 61.983 62.300 0.025 0.000 0.932 190 V CB 0.422 32.260 31.823 0.024 0.000 1.011 190 V HN 0.688 nan 8.190 nan 0.000 0.475 191 L N 8.210 129.449 121.223 0.026 0.000 2.461 191 L HA 0.190 4.531 4.340 0.002 0.000 0.272 191 L C -0.882 176.053 176.870 0.107 0.000 1.197 191 L CA -1.069 53.792 54.840 0.035 0.000 0.836 191 L CB 0.660 42.739 42.059 0.034 0.000 1.105 191 L HN 0.467 nan 8.230 nan 0.000 0.477 192 P HA 0.021 nan 4.420 nan 0.000 0.240 192 P C -0.345 177.067 177.300 0.187 0.000 1.190 192 P CA 0.034 63.234 63.100 0.167 0.000 0.781 192 P CB 0.028 31.796 31.700 0.114 0.000 0.931 193 D N 0.817 121.368 120.400 0.253 0.000 2.533 193 D HA 0.362 5.003 4.640 0.002 0.000 0.236 193 D C 1.357 177.784 176.300 0.211 0.000 1.137 193 D CA 1.732 55.883 54.000 0.251 0.000 0.867 193 D CB -0.136 40.835 40.800 0.285 0.000 1.170 193 D HN 0.274 nan 8.370 nan 0.000 0.474 194 G N 1.899 110.758 108.800 0.097 0.000 0.000 194 G HA2 0.060 4.021 3.960 0.002 0.000 0.000 194 G HA3 0.060 4.021 3.960 0.002 0.000 0.000 194 G C -0.700 174.152 174.900 -0.080 0.000 0.000 194 G CA -0.205 44.956 45.100 0.101 0.000 0.000 194 G HN 0.555 nan 8.290 nan 0.000 0.000 195 D N -0.878 119.495 120.400 -0.044 0.000 2.538 195 D HA 0.113 4.754 4.640 0.002 0.000 0.231 195 D C 0.879 177.094 176.300 -0.141 0.000 1.229 195 D CA 0.132 54.052 54.000 -0.134 0.000 0.828 195 D CB -0.693 40.072 40.800 -0.059 0.000 1.035 195 D HN 0.843 nan 8.370 nan 0.000 0.495 196 H N 0.183 119.245 119.070 -0.013 0.000 2.745 196 H HA 0.305 4.862 4.556 0.002 0.000 0.373 196 H C 0.010 175.331 175.328 -0.012 0.000 1.226 196 H CA -0.145 55.898 56.048 -0.007 0.000 1.435 196 H CB 0.487 30.249 29.762 0.001 0.000 1.461 196 H HN 0.072 nan 8.280 nan 0.000 0.616 197 D N 0.438 120.880 120.400 0.070 0.000 2.466 197 D HA 0.002 4.643 4.640 0.002 0.000 0.262 197 D C 1.321 177.672 176.300 0.084 0.000 1.177 197 D CA -0.869 53.144 54.000 0.022 0.000 1.035 197 D CB 0.939 41.751 40.800 0.021 0.000 1.105 197 D HN 0.439 nan 8.370 nan 0.000 0.551 198 L N 0.064 121.313 121.223 0.043 0.000 2.083 198 L HA -0.108 4.233 4.340 0.002 0.000 0.209 198 L C 1.598 178.507 176.870 0.065 0.000 1.083 198 L CA 2.144 57.017 54.840 0.054 0.000 0.752 198 L CB -0.902 41.171 42.059 0.024 0.000 0.899 198 L HN 0.644 nan 8.230 nan 0.000 0.433 199 D N -0.739 119.693 120.400 0.054 0.000 2.097 199 D HA -0.286 4.355 4.640 0.002 0.000 0.195 199 D C 2.362 178.694 176.300 0.054 0.000 0.989 199 D CA 1.599 55.627 54.000 0.047 0.000 0.827 199 D CB -0.072 40.750 40.800 0.037 0.000 0.966 199 D HN 0.291 nan 8.370 nan 0.000 0.456 200 R N 0.025 120.567 120.500 0.070 0.000 2.073 200 R HA -0.059 4.282 4.340 0.002 0.000 0.234 200 R C 2.187 178.507 176.300 0.033 0.000 1.134 200 R CA 1.682 57.813 56.100 0.052 0.000 0.952 200 R CB -0.583 29.759 30.300 0.069 0.000 0.850 200 R HN 0.190 nan 8.270 nan 0.000 0.433 201 A N 0.397 123.277 122.820 0.100 0.000 1.908 201 A HA -0.275 4.047 4.320 0.002 0.000 0.218 201 A C 2.154 179.770 177.584 0.053 0.000 1.181 201 A CA 1.776 53.862 52.037 0.081 0.000 0.627 201 A CB -0.723 18.385 19.000 0.179 0.000 0.818 201 A HN 0.629 nan 8.150 nan 0.000 0.445 202 Q N -0.472 119.362 119.800 0.057 0.000 2.079 202 Q HA -0.173 4.168 4.340 0.002 0.000 0.200 202 Q C 2.018 178.044 176.000 0.044 0.000 0.974 202 Q CA 1.753 57.587 55.803 0.052 0.000 0.840 202 Q CB -0.101 28.667 28.738 0.050 0.000 0.898 202 Q HN 0.681 nan 8.270 nan 0.000 0.430 203 K N -0.506 119.916 120.400 0.036 0.000 2.057 203 K HA -0.120 4.201 4.320 0.002 0.000 0.207 203 K C 2.056 178.671 176.600 0.025 0.000 1.049 203 K CA 1.472 57.777 56.287 0.031 0.000 0.931 203 K CB -0.045 32.470 32.500 0.026 0.000 0.714 203 K HN 0.059 nan 8.250 nan 0.000 0.440 204 V N 1.196 121.117 119.914 0.011 0.000 2.255 204 V HA -0.284 3.837 4.120 0.002 0.000 0.247 204 V C 2.144 178.249 176.094 0.018 0.000 1.051 204 V CA 2.247 64.547 62.300 0.001 0.000 1.018 204 V CB -0.724 31.075 31.823 -0.040 0.000 0.641 204 V HN 0.412 nan 8.190 nan 0.000 0.445 205 T N -0.502 114.069 114.554 0.029 0.000 2.720 205 T HA -0.231 4.120 4.350 0.002 0.000 0.268 205 T C 1.829 176.560 174.700 0.052 0.000 1.037 205 T CA 1.830 63.957 62.100 0.044 0.000 1.144 205 T CB -0.280 68.624 68.868 0.060 0.000 0.864 205 T HN 0.588 nan 8.240 nan 0.000 0.444 206 E N 0.358 120.590 120.200 0.053 0.000 2.110 206 E HA -0.110 4.241 4.350 0.002 0.000 0.193 206 E C 2.455 179.091 176.600 0.061 0.000 0.988 206 E CA 1.427 57.863 56.400 0.060 0.000 0.804 206 E CB -0.161 29.573 29.700 0.056 0.000 0.745 206 E HN 0.414 nan 8.360 nan 0.000 0.458 207 T N 0.558 115.143 114.554 0.051 0.000 2.737 207 T HA -0.125 4.226 4.350 0.002 0.000 0.265 207 T C 2.100 176.831 174.700 0.052 0.000 1.038 207 T CA 1.086 63.218 62.100 0.053 0.000 1.144 207 T CB -0.248 68.648 68.868 0.047 0.000 0.866 207 T HN -0.025 nan 8.240 nan 0.000 0.434 208 V N 1.789 121.728 119.914 0.041 0.000 2.287 208 V HA -0.148 3.973 4.120 0.002 0.000 0.248 208 V C 2.527 178.643 176.094 0.037 0.000 1.053 208 V CA 1.598 63.915 62.300 0.029 0.000 1.027 208 V CB -0.749 31.086 31.823 0.020 0.000 0.646 208 V HN 0.441 nan 8.190 nan 0.000 0.447 209 L N -0.066 121.198 121.223 0.067 0.000 2.093 209 L HA -0.128 4.213 4.340 0.002 0.000 0.208 209 L C 2.723 179.702 176.870 0.180 0.000 1.085 209 L CA 1.398 56.312 54.840 0.125 0.000 0.755 209 L CB -0.843 41.304 42.059 0.147 0.000 0.904 209 L HN 0.373 nan 8.230 nan 0.000 0.435 210 A N 0.235 123.133 122.820 0.130 0.000 1.902 210 A HA -0.149 4.172 4.320 0.002 0.000 0.217 210 A C 2.547 180.193 177.584 0.104 0.000 1.181 210 A CA 1.720 53.836 52.037 0.131 0.000 0.623 210 A CB -0.576 18.481 19.000 0.095 0.000 0.818 210 A HN 0.394 nan 8.150 nan 0.000 0.443 211 A N -0.596 122.262 122.820 0.063 0.000 1.898 211 A HA 0.042 4.363 4.320 0.002 0.000 0.216 211 A C 2.218 179.789 177.584 -0.022 0.000 1.181 211 A CA 1.621 53.674 52.037 0.026 0.000 0.620 211 A CB -0.953 18.053 19.000 0.009 0.000 0.819 211 A HN 0.363 nan 8.150 nan 0.000 0.442 212 V N -1.292 118.580 119.914 -0.070 0.000 2.282 212 V HA -0.317 3.804 4.120 0.002 0.000 0.249 212 V C 2.389 178.274 176.094 -0.349 0.000 1.057 212 V CA 2.225 64.384 62.300 -0.234 0.000 1.032 212 V CB -1.036 30.592 31.823 -0.325 0.000 0.645 212 V HN 0.681 nan 8.190 nan 0.000 0.447 213 Y N -0.041 120.258 120.300 -0.001 0.000 2.439 213 Y HA -0.105 4.446 4.550 0.002 0.000 0.292 213 Y C 2.363 178.266 175.900 0.005 0.000 1.130 213 Y CA 1.466 59.567 58.100 0.001 0.000 1.254 213 Y CB -0.295 38.170 38.460 0.007 0.000 1.000 213 Y HN 0.161 nan 8.280 nan 0.000 0.554 214 K N 0.847 121.300 120.400 0.087 0.000 2.062 214 K HA -0.029 4.293 4.320 0.002 0.000 0.205 214 K C 2.134 178.740 176.600 0.010 0.000 1.051 214 K CA 1.315 57.634 56.287 0.053 0.000 0.941 214 K CB -0.578 31.952 32.500 0.050 0.000 0.719 214 K HN 0.136 nan 8.250 nan 0.000 0.440 215 A N 0.761 123.577 122.820 -0.007 0.000 1.898 215 A HA -0.062 4.259 4.320 0.002 0.000 0.216 215 A C 2.208 179.814 177.584 0.036 0.000 1.181 215 A CA 1.447 53.498 52.037 0.023 0.000 0.620 215 A CB -0.665 18.328 19.000 -0.012 0.000 0.819 215 A HN 0.312 nan 8.150 nan 0.000 0.442 216 L N -0.580 120.615 121.223 -0.046 0.000 2.083 216 L HA -0.156 4.185 4.340 0.002 0.000 0.209 216 L C 2.922 179.788 176.870 -0.007 0.000 1.083 216 L CA 1.491 56.308 54.840 -0.038 0.000 0.752 216 L CB -0.414 41.601 42.059 -0.073 0.000 0.899 216 L HN 0.542 nan 8.230 nan 0.000 0.433 217 S N -0.229 115.469 115.700 -0.004 0.000 2.357 217 S HA -0.184 4.287 4.470 0.002 0.000 0.221 217 S C 1.623 176.084 174.600 -0.231 0.000 1.031 217 S CA 1.390 59.565 58.200 -0.042 0.000 0.982 217 S CB -0.158 63.051 63.200 0.016 0.000 0.853 217 S HN 0.377 nan 8.310 nan 0.000 0.458 218 D N 0.724 120.990 120.400 -0.223 0.000 2.149 218 D HA -0.095 4.546 4.640 0.002 0.000 0.198 218 D C 1.307 177.174 176.300 -0.722 0.000 0.990 218 D CA 1.188 54.938 54.000 -0.417 0.000 0.839 218 D CB -0.467 40.152 40.800 -0.303 0.000 0.948 218 D HN 0.627 nan 8.370 nan 0.000 0.460 219 H N -0.353 118.466 119.070 -0.418 0.000 2.517 219 H HA 0.058 4.615 4.556 0.002 0.000 0.282 219 H C -0.017 175.115 175.328 -0.327 0.000 1.023 219 H CA 0.085 55.907 56.048 -0.377 0.000 1.169 219 H CB 0.153 29.799 29.762 -0.194 0.000 1.454 219 H HN 0.266 nan 8.280 nan 0.000 0.556 220 H N -1.011 117.983 119.070 -0.126 0.000 2.770 220 H HA -0.127 4.430 4.556 0.002 0.000 0.309 220 H C -0.012 175.345 175.328 0.047 0.000 1.206 220 H CA 0.327 56.273 56.048 -0.169 0.000 1.147 220 H CB -2.357 27.226 29.762 -0.298 0.000 1.422 220 H HN 0.097 nan 8.280 nan 0.000 0.420 221 V N 0.930 120.919 119.914 0.126 0.000 2.614 221 V HA -0.014 4.108 4.120 0.002 0.000 0.291 221 V C 0.787 177.008 176.094 0.211 0.000 1.049 221 V CA -0.362 62.017 62.300 0.132 0.000 1.038 221 V CB 0.809 32.652 31.823 0.033 0.000 0.980 221 V HN 0.376 nan 8.190 nan 0.000 0.481 222 Y N 5.052 125.407 120.300 0.092 0.000 2.585 222 Y HA 0.261 4.812 4.550 0.002 0.000 0.354 222 Y C 0.952 176.891 175.900 0.065 0.000 1.024 222 Y CA -0.343 57.812 58.100 0.091 0.000 1.321 222 Y CB 0.239 38.745 38.460 0.078 0.000 1.151 222 Y HN 0.619 nan 8.280 nan 0.000 0.525 223 L N 3.489 124.589 121.223 -0.205 0.000 2.083 223 L HA -0.191 4.150 4.340 0.002 0.000 0.209 223 L C 1.620 178.302 176.870 -0.314 0.000 1.083 223 L CA 1.410 56.154 54.840 -0.160 0.000 0.752 223 L CB -0.142 41.886 42.059 -0.051 0.000 0.899 223 L HN 0.561 nan 8.230 nan 0.000 0.433 224 E N 0.124 119.912 120.200 -0.687 0.000 2.268 224 E HA -0.112 4.239 4.350 0.002 0.000 0.195 224 E C 1.769 178.159 176.600 -0.350 0.000 0.995 224 E CA 0.982 57.056 56.400 -0.542 0.000 0.836 224 E CB -0.228 29.089 29.700 -0.638 0.000 0.763 224 E HN 0.406 nan 8.360 nan 0.000 0.491 225 G N 0.501 109.081 108.800 -0.368 0.000 3.518 225 G HA2 0.097 4.058 3.960 0.002 0.000 0.273 225 G HA3 0.097 4.058 3.960 0.002 0.000 0.273 225 G C 0.069 174.966 174.900 -0.005 0.000 1.199 225 G CA 0.338 45.438 45.100 0.001 0.000 0.899 225 G HN 0.238 nan 8.290 nan 0.000 0.533 226 T N -2.096 112.427 114.554 -0.052 0.000 2.887 226 T HA 0.765 5.116 4.350 0.002 0.000 0.292 226 T C -0.765 173.913 174.700 -0.035 0.000 1.087 226 T CA -0.834 61.252 62.100 -0.024 0.000 1.009 226 T CB 2.223 71.086 68.868 -0.009 0.000 1.203 226 T HN -0.054 nan 8.240 nan 0.000 0.518 227 L N 0.962 122.167 121.223 -0.029 0.000 2.354 227 L HA 0.746 5.087 4.340 0.002 0.000 0.264 227 L C -1.187 175.660 176.870 -0.039 0.000 1.008 227 L CA -1.356 53.447 54.840 -0.062 0.000 0.819 227 L CB 2.108 44.106 42.059 -0.102 0.000 1.339 227 L HN 0.632 nan 8.230 nan 0.000 0.420 228 L N 2.183 123.349 121.223 -0.094 0.000 2.329 228 L HA 0.475 4.816 4.340 0.002 0.000 0.279 228 L C -0.491 176.288 176.870 -0.152 0.000 1.014 228 L CA -0.111 54.674 54.840 -0.090 0.000 0.814 228 L CB 1.372 43.371 42.059 -0.100 0.000 1.257 228 L HN 0.564 nan 8.230 nan 0.000 0.424 229 K N 6.902 127.253 120.400 -0.083 0.000 2.540 229 K HA 0.533 4.854 4.320 0.002 0.000 0.218 229 K C -2.798 173.784 176.600 -0.031 0.000 1.017 229 K CA -1.534 54.710 56.287 -0.071 0.000 1.029 229 K CB 0.983 33.492 32.500 0.015 0.000 1.348 229 K HN 0.421 nan 8.250 nan 0.000 0.508 230 P HA 0.165 nan 4.420 nan 0.000 0.285 230 P C -1.107 176.307 177.300 0.190 0.000 1.285 230 P CA -0.705 62.413 63.100 0.029 0.000 0.854 230 P CB 0.948 32.635 31.700 -0.021 0.000 1.180 231 N N 1.365 120.175 118.700 0.183 0.000 2.482 231 N HA 0.095 4.836 4.740 0.002 0.000 0.260 231 N C 0.184 175.871 175.510 0.295 0.000 1.236 231 N CA -0.115 53.061 53.050 0.209 0.000 0.938 231 N CB 0.295 38.854 38.487 0.120 0.000 1.128 231 N HN 0.403 nan 8.380 nan 0.000 0.448 232 M N 0.715 120.436 119.600 0.202 0.000 2.240 232 M HA 0.097 4.578 4.480 0.002 0.000 0.333 232 M C -0.111 176.221 176.300 0.054 0.000 1.110 232 M CA -0.567 54.747 55.300 0.023 0.000 1.173 232 M CB 0.958 33.460 32.600 -0.164 0.000 1.458 232 M HN 0.235 nan 8.290 nan 0.000 0.458 233 V N 2.212 122.150 119.914 0.041 0.000 2.389 233 V HA 0.301 4.422 4.120 0.002 0.000 0.264 233 V C 0.397 176.507 176.094 0.027 0.000 1.049 233 V CA -0.165 62.166 62.300 0.051 0.000 0.932 233 V CB 0.196 32.054 31.823 0.059 0.000 1.011 233 V HN 0.997 nan 8.190 nan 0.000 0.475 234 T N 2.530 117.108 114.554 0.039 0.000 2.883 234 T HA 0.829 5.180 4.350 0.002 0.000 0.296 234 T C -0.110 174.608 174.700 0.031 0.000 1.117 234 T CA -0.228 61.881 62.100 0.014 0.000 1.006 234 T CB 1.934 70.794 68.868 -0.013 0.000 1.191 234 T HN 0.875 nan 8.240 nan 0.000 0.508 235 A N 0.955 123.760 122.820 -0.025 0.000 2.366 235 A HA 0.665 4.986 4.320 0.002 0.000 0.250 235 A C 1.136 178.568 177.584 -0.252 0.000 1.099 235 A CA -0.037 51.936 52.037 -0.106 0.000 0.794 235 A CB -0.857 18.073 19.000 -0.116 0.000 1.056 235 A HN 1.524 nan 8.150 nan 0.000 0.499 236 G N -1.251 107.155 108.800 -0.657 0.000 2.559 236 G HA2 0.270 4.231 3.960 0.002 0.000 0.235 236 G HA3 0.270 4.231 3.960 0.002 0.000 0.235 236 G C 0.551 175.234 174.900 -0.361 0.000 1.266 236 G CA 0.427 45.096 45.100 -0.718 0.000 0.847 236 G HN 0.849 nan 8.290 nan 0.000 0.583 237 Q N 0.074 119.674 119.800 -0.333 0.000 2.226 237 Q HA -0.045 4.296 4.340 0.002 0.000 0.204 237 Q C 1.550 177.327 176.000 -0.371 0.000 0.975 237 Q CA 1.300 56.835 55.803 -0.448 0.000 0.866 237 Q CB -0.023 28.170 28.738 -0.908 0.000 0.915 237 Q HN 0.507 nan 8.270 nan 0.000 0.440 241 K N 0.970 121.316 120.400 -0.090 0.000 2.436 241 K HA 0.203 4.524 4.320 0.002 0.000 0.275 241 K C -0.208 176.347 176.600 -0.074 0.000 0.999 241 K CA 0.256 56.501 56.287 -0.070 0.000 0.980 241 K CB 0.323 32.793 32.500 -0.050 0.000 0.919 241 K HN 0.539 nan 8.250 nan 0.000 0.484 242 K N 2.615 122.976 120.400 -0.065 0.000 2.237 242 K HA 0.061 4.383 4.320 0.002 0.000 0.270 242 K C -0.415 176.159 176.600 -0.044 0.000 1.015 242 K CA -0.123 56.128 56.287 -0.060 0.000 0.949 242 K CB 0.631 33.099 32.500 -0.053 0.000 0.976 242 K HN 0.631 nan 8.250 nan 0.000 0.472 243 N N -0.293 118.383 118.700 -0.040 0.000 2.482 243 N HA 0.182 4.923 4.740 0.002 0.000 0.279 243 N C -0.660 174.837 175.510 -0.023 0.000 1.182 243 N CA -0.701 52.332 53.050 -0.028 0.000 0.969 243 N CB 1.121 39.594 38.487 -0.023 0.000 1.201 243 N HN 0.535 nan 8.380 nan 0.000 0.523 244 T N -2.360 112.185 114.554 -0.015 0.000 2.882 244 T HA 0.241 4.593 4.350 0.002 0.000 0.287 244 T C -1.884 172.810 174.700 -0.010 0.000 1.014 244 T CA -1.570 60.524 62.100 -0.010 0.000 1.049 244 T CB 1.238 70.103 68.868 -0.005 0.000 1.001 244 T HN 0.182 nan 8.240 nan 0.000 0.525 245 P HA -0.110 nan 4.420 nan 0.000 0.216 245 P C 1.431 178.729 177.300 -0.003 0.000 1.150 245 P CA 1.185 64.282 63.100 -0.005 0.000 0.843 245 P CB 0.071 31.776 31.700 0.008 0.000 0.787 246 E N 0.214 120.415 120.200 0.002 0.000 2.051 246 E HA -0.235 4.116 4.350 0.002 0.000 0.192 246 E C 1.815 178.418 176.600 0.006 0.000 0.991 246 E CA 1.310 57.714 56.400 0.006 0.000 0.799 246 E CB -0.276 29.429 29.700 0.007 0.000 0.748 246 E HN 0.244 nan 8.360 nan 0.000 0.449 247 E N 0.344 120.546 120.200 0.002 0.000 2.051 247 E HA -0.174 4.177 4.350 0.002 0.000 0.192 247 E C 2.235 178.836 176.600 0.002 0.000 0.991 247 E CA 1.393 57.795 56.400 0.003 0.000 0.799 247 E CB -0.111 29.589 29.700 -0.000 0.000 0.748 247 E HN 0.367 nan 8.360 nan 0.000 0.449 248 I N 1.141 121.706 120.570 -0.009 0.000 2.163 248 I HA -0.316 3.856 4.170 0.002 0.000 0.243 248 I C 2.552 178.655 176.117 -0.022 0.000 1.085 248 I CA 1.119 62.407 61.300 -0.020 0.000 1.347 248 I CB -0.365 37.612 38.000 -0.038 0.000 1.044 248 I HN 0.112 nan 8.210 nan 0.000 0.408 249 A N 0.547 123.355 122.820 -0.020 0.000 1.908 249 A HA -0.233 4.088 4.320 0.002 0.000 0.218 249 A C 2.253 179.851 177.584 0.023 0.000 1.181 249 A CA 1.743 53.773 52.037 -0.011 0.000 0.627 249 A CB -0.836 18.165 19.000 0.001 0.000 0.818 249 A HN 0.391 nan 8.150 nan 0.000 0.445 250 L N -0.346 120.892 121.223 0.026 0.000 2.005 250 L HA -0.010 4.331 4.340 0.002 0.000 0.207 250 L C 2.724 179.623 176.870 0.049 0.000 1.072 250 L CA 2.246 57.109 54.840 0.040 0.000 0.744 250 L CB -0.865 41.213 42.059 0.031 0.000 0.895 250 L HN 0.336 nan 8.230 nan 0.000 0.433 251 A N -1.565 121.278 122.820 0.039 0.000 1.908 251 A HA -0.218 4.103 4.320 0.002 0.000 0.218 251 A C 2.247 179.869 177.584 0.063 0.000 1.181 251 A CA 2.409 54.475 52.037 0.047 0.000 0.627 251 A CB -1.234 17.788 19.000 0.038 0.000 0.818 251 A HN 0.541 nan 8.150 nan 0.000 0.445 252 T N -0.491 114.097 114.554 0.057 0.000 2.701 252 T HA -0.099 4.252 4.350 0.002 0.000 0.263 252 T C 1.872 176.656 174.700 0.139 0.000 1.040 252 T CA 1.575 63.727 62.100 0.086 0.000 1.147 252 T CB -0.472 68.408 68.868 0.020 0.000 0.865 252 T HN 0.144 nan 8.240 nan 0.000 0.426 253 V N 1.553 121.551 119.914 0.140 0.000 2.490 253 V HA -0.188 3.933 4.120 0.002 0.000 0.250 253 V C 2.615 178.820 176.094 0.186 0.000 1.061 253 V CA 1.563 63.984 62.300 0.202 0.000 1.064 253 V CB -0.689 31.248 31.823 0.190 0.000 0.670 253 V HN 0.492 nan 8.190 nan 0.000 0.461 254 Q N -0.346 119.531 119.800 0.128 0.000 2.079 254 Q HA -0.158 4.184 4.340 0.002 0.000 0.200 254 Q C 2.465 178.533 176.000 0.113 0.000 0.974 254 Q CA 1.745 57.613 55.803 0.109 0.000 0.840 254 Q CB -0.373 28.412 28.738 0.077 0.000 0.898 254 Q HN 0.676 nan 8.270 nan 0.000 0.430 255 A N 0.788 123.671 122.820 0.104 0.000 1.902 255 A HA -0.174 4.147 4.320 0.002 0.000 0.217 255 A C 2.046 179.685 177.584 0.093 0.000 1.181 255 A CA 1.199 53.290 52.037 0.091 0.000 0.623 255 A CB -0.692 18.358 19.000 0.084 0.000 0.818 255 A HN 0.292 nan 8.150 nan 0.000 0.443 256 L N -1.393 119.889 121.223 0.100 0.000 2.056 256 L HA -0.146 4.195 4.340 0.002 0.000 0.207 256 L C 2.788 179.800 176.870 0.235 0.000 1.078 256 L CA 1.414 56.273 54.840 0.032 0.000 0.749 256 L CB -0.515 41.440 42.059 -0.173 0.000 0.901 256 L HN 0.302 nan 8.230 nan 0.000 0.433 257 R N 0.069 120.781 120.500 0.354 0.000 2.127 257 R HA -0.135 4.206 4.340 0.002 0.000 0.238 257 R C 2.261 178.671 176.300 0.184 0.000 1.134 257 R CA 1.276 57.571 56.100 0.325 0.000 0.975 257 R CB -0.171 30.247 30.300 0.197 0.000 0.865 257 R HN 0.320 nan 8.270 nan 0.000 0.447 258 R N -0.890 119.691 120.500 0.135 0.000 2.297 258 R HA 0.011 4.352 4.340 0.002 0.000 0.197 258 R C 1.441 177.787 176.300 0.075 0.000 0.943 258 R CA 1.427 57.580 56.100 0.088 0.000 1.038 258 R CB 0.474 30.819 30.300 0.075 0.000 0.957 258 R HN 0.342 nan 8.270 nan 0.000 0.484 259 T N -4.916 109.681 114.554 0.072 0.000 3.098 259 T HA 0.164 4.515 4.350 0.002 0.000 0.256 259 T C 0.406 175.054 174.700 -0.086 0.000 0.921 259 T CA -0.291 61.835 62.100 0.043 0.000 0.916 259 T CB 0.326 69.246 68.868 0.087 0.000 1.246 259 T HN -0.175 nan 8.240 nan 0.000 0.511 260 V N 4.554 124.384 119.914 -0.140 0.000 2.348 260 V HA 0.441 4.562 4.120 0.002 0.000 0.270 260 V C -2.534 173.499 176.094 -0.101 0.000 1.037 260 V CA -2.048 59.989 62.300 -0.437 0.000 0.872 260 V CB 0.665 32.186 31.823 -0.503 0.000 1.002 260 V HN 0.256 nan 8.190 nan 0.000 0.464 261 P HA 0.087 nan 4.420 nan 0.000 0.267 261 P C 0.807 178.198 177.300 0.153 0.000 1.200 261 P CA 0.072 63.141 63.100 -0.052 0.000 0.772 261 P CB 0.818 32.443 31.700 -0.126 0.000 0.855 262 A N 3.374 126.240 122.820 0.075 0.000 2.024 262 A HA -0.168 4.153 4.320 0.002 0.000 0.220 262 A C 2.097 179.700 177.584 0.032 0.000 1.164 262 A CA 1.993 54.013 52.037 -0.028 0.000 0.643 262 A CB -1.511 17.399 19.000 -0.151 0.000 0.806 262 A HN 0.567 nan 8.150 nan 0.000 0.451 263 A N -0.419 122.405 122.820 0.007 0.000 2.019 263 A HA 0.137 4.458 4.320 0.002 0.000 0.219 263 A C 1.136 178.708 177.584 -0.020 0.000 1.164 263 A CA 0.968 52.986 52.037 -0.031 0.000 0.644 263 A CB -0.846 18.117 19.000 -0.062 0.000 0.805 263 A HN 0.353 nan 8.150 nan 0.000 0.449 264 V N 1.364 121.302 119.914 0.040 0.000 2.493 264 V HA -0.021 4.100 4.120 0.002 0.000 0.292 264 V C 1.681 177.822 176.094 0.078 0.000 1.016 264 V CA 0.905 63.220 62.300 0.026 0.000 1.097 264 V CB 0.445 32.246 31.823 -0.037 0.000 0.947 264 V HN 0.569 nan 8.190 nan 0.000 0.479 265 T N 3.846 118.400 114.554 -0.001 0.000 2.746 265 T HA 0.070 4.421 4.350 0.002 0.000 0.267 265 T C 0.762 175.479 174.700 0.030 0.000 1.039 265 T CA 1.523 63.624 62.100 0.002 0.000 1.142 265 T CB -0.042 68.800 68.868 -0.044 0.000 0.866 265 T HN 0.980 nan 8.240 nan 0.000 0.444 266 G N -0.638 108.148 108.800 -0.022 0.000 2.601 266 G HA2 0.506 4.468 3.960 0.002 0.000 0.291 266 G HA3 0.506 4.468 3.960 0.002 0.000 0.291 266 G C -2.034 172.755 174.900 -0.185 0.000 1.456 266 G CA -0.715 44.353 45.100 -0.053 0.000 0.804 266 G HN 0.098 nan 8.290 nan 0.000 0.499 267 V N 0.982 120.742 119.914 -0.257 0.000 2.409 267 V HA 0.687 4.808 4.120 0.002 0.000 0.291 267 V C 0.132 175.972 176.094 -0.423 0.000 1.020 267 V CA -0.433 61.597 62.300 -0.451 0.000 0.848 267 V CB 1.471 32.870 31.823 -0.707 0.000 0.990 267 V HN 1.106 nan 8.190 nan 0.000 0.430 268 T N 1.579 115.907 114.554 -0.375 0.000 2.963 268 T HA 0.604 4.955 4.350 0.002 0.000 0.343 268 T C -0.553 174.060 174.700 -0.146 0.000 1.146 268 T CA -0.381 61.575 62.100 -0.239 0.000 1.016 268 T CB -0.102 68.646 68.868 -0.201 0.000 1.046 268 T HN 0.139 nan 8.240 nan 0.000 0.496 269 F N 3.357 123.340 119.950 0.055 0.000 2.518 269 F HA 0.377 4.905 4.527 0.002 0.000 0.359 269 F C 0.847 176.825 175.800 0.298 0.000 1.118 269 F CA -1.142 56.953 58.000 0.157 0.000 1.287 269 F CB 0.398 39.519 39.000 0.202 0.000 1.132 269 F HN 0.596 nan 8.300 nan 0.000 0.587 270 L N 0.632 122.110 121.223 0.426 0.000 2.399 270 L HA 0.504 4.845 4.340 0.002 0.000 0.266 270 L C 0.836 177.854 176.870 0.247 0.000 1.114 270 L CA -0.093 54.944 54.840 0.328 0.000 0.804 270 L CB 1.033 43.204 42.059 0.187 0.000 1.146 270 L HN 0.605 nan 8.230 nan 0.000 0.451 271 S N -0.102 115.608 115.700 0.017 0.000 2.503 271 S HA 0.455 4.926 4.470 0.002 0.000 0.215 271 S C 1.190 175.729 174.600 -0.103 0.000 1.003 271 S CA 0.111 58.169 58.200 -0.237 0.000 0.910 271 S CB -0.751 62.011 63.200 -0.730 0.000 0.790 271 S HN 1.700 nan 8.310 nan 0.000 0.514 272 G N 1.532 110.313 108.800 -0.033 0.000 2.591 272 G HA2 -0.208 3.753 3.960 0.002 0.000 0.298 272 G HA3 -0.208 3.753 3.960 0.002 0.000 0.298 272 G C 0.721 175.627 174.900 0.011 0.000 1.195 272 G CA 0.062 45.158 45.100 -0.006 0.000 0.989 272 G HN 1.356 nan 8.290 nan 0.000 0.551 273 G N 0.310 109.167 108.800 0.094 0.000 3.284 273 G HA2 0.444 4.405 3.960 0.002 0.000 0.236 273 G HA3 0.444 4.405 3.960 0.002 0.000 0.236 273 G C 0.641 175.584 174.900 0.072 0.000 1.158 273 G CA 0.831 46.035 45.100 0.174 0.000 0.774 273 G HN 0.740 nan 8.290 nan 0.000 0.545 274 Q N 1.337 121.128 119.800 -0.015 0.000 2.364 274 Q HA 0.302 4.643 4.340 0.002 0.000 0.267 274 Q C 0.853 176.811 176.000 -0.071 0.000 0.999 274 Q CA -0.204 55.564 55.803 -0.059 0.000 0.886 274 Q CB 1.064 29.736 28.738 -0.109 0.000 1.243 274 Q HN 0.393 nan 8.270 nan 0.000 0.415 275 S N 1.421 117.090 115.700 -0.052 0.000 2.587 275 S HA -0.026 4.445 4.470 0.002 0.000 0.260 275 S C 0.759 175.313 174.600 -0.077 0.000 1.353 275 S CA -0.316 57.857 58.200 -0.045 0.000 0.995 275 S CB 0.744 63.929 63.200 -0.025 0.000 0.912 275 S HN 0.690 nan 8.310 nan 0.000 0.568 276 E N 0.376 120.540 120.200 -0.060 0.000 2.085 276 E HA -0.199 4.152 4.350 0.002 0.000 0.194 276 E C 1.956 178.512 176.600 -0.074 0.000 0.994 276 E CA 1.545 57.902 56.400 -0.071 0.000 0.801 276 E CB -0.162 29.516 29.700 -0.037 0.000 0.743 276 E HN 0.839 nan 8.360 nan 0.000 0.453 277 E N 1.237 121.412 120.200 -0.042 0.000 2.047 277 E HA -0.180 4.171 4.350 0.002 0.000 0.191 277 E C 1.717 178.301 176.600 -0.027 0.000 0.987 277 E CA 1.320 57.708 56.400 -0.020 0.000 0.799 277 E CB 0.051 29.768 29.700 0.030 0.000 0.752 277 E HN 0.212 nan 8.360 nan 0.000 0.449 278 E N -0.040 120.141 120.200 -0.032 0.000 2.058 278 E HA -0.233 4.118 4.350 0.002 0.000 0.194 278 E C 2.048 178.616 176.600 -0.052 0.000 0.997 278 E CA 1.162 57.542 56.400 -0.034 0.000 0.801 278 E CB -0.291 29.382 29.700 -0.045 0.000 0.746 278 E HN 0.394 nan 8.360 nan 0.000 0.450 279 A N 0.628 123.391 122.820 -0.095 0.000 1.948 279 A HA -0.232 4.090 4.320 0.002 0.000 0.220 279 A C 2.331 179.936 177.584 0.034 0.000 1.177 279 A CA 2.137 54.110 52.037 -0.107 0.000 0.636 279 A CB -0.833 17.935 19.000 -0.387 0.000 0.815 279 A HN 0.227 nan 8.150 nan 0.000 0.449 280 T N -0.822 113.696 114.554 -0.059 0.000 2.809 280 T HA -0.047 4.304 4.350 0.002 0.000 0.260 280 T C 1.887 176.521 174.700 -0.110 0.000 1.039 280 T CA 1.302 63.288 62.100 -0.190 0.000 1.141 280 T CB -0.420 68.086 68.868 -0.603 0.000 0.869 280 T HN 0.138 nan 8.240 nan 0.000 0.437 281 V N 2.805 122.706 119.914 -0.022 0.000 2.343 281 V HA -0.184 3.937 4.120 0.002 0.000 0.247 281 V C 2.453 178.576 176.094 0.048 0.000 1.051 281 V CA 1.509 63.870 62.300 0.101 0.000 1.036 281 V CB -0.648 31.248 31.823 0.122 0.000 0.654 281 V HN 0.436 nan 8.190 nan 0.000 0.451 282 N N 0.067 118.769 118.700 0.003 0.000 2.120 282 N HA -0.137 4.604 4.740 0.002 0.000 0.188 282 N C 1.680 177.163 175.510 -0.046 0.000 1.024 282 N CA 1.333 54.365 53.050 -0.031 0.000 0.852 282 N CB -0.532 37.917 38.487 -0.064 0.000 1.003 282 N HN 0.401 nan 8.380 nan 0.000 0.424 283 L N 0.744 121.956 121.223 -0.018 0.000 2.046 283 L HA -0.020 4.321 4.340 0.002 0.000 0.208 283 L C 2.287 179.181 176.870 0.040 0.000 1.077 283 L CA 1.503 56.343 54.840 -0.001 0.000 0.747 283 L CB -0.983 41.124 42.059 0.079 0.000 0.896 283 L HN 0.000 nan 8.230 nan 0.000 0.432 284 S N -0.795 114.939 115.700 0.057 0.000 2.356 284 S HA -0.169 4.302 4.470 0.002 0.000 0.223 284 S C 2.121 176.764 174.600 0.071 0.000 1.032 284 S CA 1.201 59.456 58.200 0.093 0.000 1.005 284 S CB -0.469 62.825 63.200 0.157 0.000 0.867 284 S HN 0.693 nan 8.310 nan 0.000 0.449 285 A N 1.194 124.045 122.820 0.051 0.000 1.933 285 A HA -0.042 4.280 4.320 0.002 0.000 0.218 285 A C 2.047 179.652 177.584 0.034 0.000 1.175 285 A CA 1.360 53.419 52.037 0.036 0.000 0.628 285 A CB -0.723 18.289 19.000 0.021 0.000 0.814 285 A HN 0.599 nan 8.150 nan 0.000 0.444 286 I N 0.109 120.691 120.570 0.019 0.000 2.264 286 I HA -0.245 3.926 4.170 0.002 0.000 0.248 286 I C 1.425 177.597 176.117 0.092 0.000 1.111 286 I CA 1.145 62.467 61.300 0.036 0.000 1.382 286 I CB -0.362 37.621 38.000 -0.029 0.000 1.060 286 I HN 0.353 nan 8.210 nan 0.000 0.418 287 N N 1.049 119.806 118.700 0.094 0.000 2.449 287 N HA -0.016 4.725 4.740 0.002 0.000 0.191 287 N C 0.585 176.140 175.510 0.075 0.000 1.161 287 N CA 0.430 53.542 53.050 0.102 0.000 0.863 287 N CB -0.006 38.546 38.487 0.108 0.000 0.980 287 N HN 0.466 nan 8.380 nan 0.000 0.458 288 N N 0.125 118.863 118.700 0.063 0.000 2.170 288 N HA 0.068 4.809 4.740 0.002 0.000 0.222 288 N C -0.316 175.220 175.510 0.043 0.000 1.218 288 N CA -0.003 53.076 53.050 0.048 0.000 0.889 288 N CB 1.700 40.212 38.487 0.042 0.000 1.083 288 N HN -0.108 nan 8.380 nan 0.000 0.520 289 V N 3.833 123.779 119.914 0.053 0.000 2.585 289 V HA 0.085 4.206 4.120 0.002 0.000 0.296 289 V C -1.688 174.430 176.094 0.040 0.000 1.035 289 V CA -0.682 61.647 62.300 0.049 0.000 1.084 289 V CB 0.931 32.794 31.823 0.066 0.000 0.953 289 V HN 0.076 nan 8.190 nan 0.000 0.483 290 P HA 0.309 nan 4.420 nan 0.000 0.225 290 P C -0.795 176.515 177.300 0.017 0.000 1.768 290 P CA 0.268 63.380 63.100 0.020 0.000 0.943 290 P CB -0.134 31.575 31.700 0.016 0.000 1.936 291 L N 0.193 121.428 121.223 0.019 0.000 2.465 291 L HA 0.478 4.819 4.340 0.002 0.000 0.257 291 L C 0.425 177.287 176.870 -0.014 0.000 0.988 291 L CA -1.427 53.418 54.840 0.009 0.000 0.827 291 L CB 2.155 44.232 42.059 0.030 0.000 1.397 291 L HN -0.135 nan 8.230 nan 0.000 0.410 292 I N 1.862 122.403 120.570 -0.048 0.000 2.668 292 I HA 0.058 4.229 4.170 0.002 0.000 0.285 292 I C 0.116 176.129 176.117 -0.173 0.000 1.168 292 I CA 0.494 61.731 61.300 -0.104 0.000 1.424 292 I CB 0.145 38.072 38.000 -0.122 0.000 1.377 292 I HN 0.445 nan 8.210 nan 0.000 0.560 293 R N 7.810 128.184 120.500 -0.211 0.000 2.407 293 R HA 0.263 4.604 4.340 0.002 0.000 0.298 293 R C -1.805 174.185 176.300 -0.516 0.000 1.166 293 R CA -1.221 54.681 56.100 -0.331 0.000 1.006 293 R CB 1.126 31.431 30.300 0.008 0.000 1.145 293 R HN 0.462 nan 8.270 nan 0.000 0.538 294 P HA -0.045 nan 4.420 nan 0.000 0.245 294 P C -0.640 176.296 177.300 -0.607 0.000 1.212 294 P CA 0.512 63.136 63.100 -0.793 0.000 0.774 294 P CB 0.412 31.604 31.700 -0.847 0.000 0.999 295 W N -0.253 121.025 121.300 -0.037 0.000 2.799 295 W HA 0.691 5.352 4.660 0.002 0.000 0.349 295 W C -0.438 176.059 176.519 -0.036 0.000 1.100 295 W CA -1.715 55.600 57.345 -0.051 0.000 1.174 295 W CB 0.821 30.237 29.460 -0.073 0.000 1.427 295 W HN -0.217 nan 8.180 nan 0.000 0.547 296 A N 2.264 125.218 122.820 0.223 0.000 2.520 296 A HA 0.422 4.743 4.320 0.002 0.000 0.245 296 A C -0.568 177.098 177.584 0.138 0.000 1.072 296 A CA 0.062 52.176 52.037 0.129 0.000 0.761 296 A CB 0.049 19.072 19.000 0.038 0.000 1.004 296 A HN 0.629 nan 8.150 nan 0.000 0.499 297 L N 3.513 124.834 121.223 0.162 0.000 2.313 297 L HA 0.445 4.786 4.340 0.002 0.000 0.273 297 L C 0.570 177.553 176.870 0.189 0.000 1.028 297 L CA -0.120 54.840 54.840 0.201 0.000 0.871 297 L CB 1.246 43.517 42.059 0.353 0.000 1.242 297 L HN 0.894 nan 8.230 nan 0.000 0.434 298 T N 1.725 116.337 114.554 0.097 0.000 2.598 298 T HA 0.688 5.039 4.350 0.002 0.000 0.254 298 T C -1.139 173.616 174.700 0.092 0.000 0.889 298 T CA -0.384 61.754 62.100 0.062 0.000 1.091 298 T CB 1.070 69.846 68.868 -0.154 0.000 1.437 298 T HN 0.213 nan 8.240 nan 0.000 0.542 299 F N 0.054 119.900 119.950 -0.174 0.000 2.538 299 F HA 0.837 5.365 4.527 0.002 0.000 0.325 299 F C -0.128 175.518 175.800 -0.258 0.000 1.066 299 F CA -1.115 56.635 58.000 -0.416 0.000 0.946 299 F CB 1.803 40.131 39.000 -1.120 0.000 1.199 299 F HN 0.354 nan 8.300 nan 0.000 0.473 300 S N 2.430 118.132 115.700 0.004 0.000 2.312 300 S HA 0.441 4.912 4.470 0.002 0.000 0.173 300 S C -1.897 172.957 174.600 0.423 0.000 1.488 300 S CA -0.369 57.907 58.200 0.127 0.000 1.239 300 S CB -0.473 62.771 63.200 0.074 0.000 1.215 300 S HN 0.523 nan 8.310 nan 0.000 0.438 301 Y N 1.213 121.692 120.300 0.298 0.000 2.387 301 Y HA 0.663 5.214 4.550 0.002 0.000 0.336 301 Y C 1.108 177.102 175.900 0.157 0.000 1.067 301 Y CA -0.900 57.325 58.100 0.209 0.000 1.114 301 Y CB 1.578 40.143 38.460 0.175 0.000 1.208 301 Y HN 0.523 nan 8.280 nan 0.000 0.458 302 G N 2.343 111.298 108.800 0.259 0.000 2.529 302 G HA2 0.049 4.011 3.960 0.002 0.000 0.220 302 G HA3 0.049 4.011 3.960 0.002 0.000 0.220 302 G C 1.334 176.302 174.900 0.113 0.000 1.976 302 G CA -0.210 44.988 45.100 0.163 0.000 0.789 302 G HN 0.513 nan 8.290 nan 0.000 0.695 303 R N 0.640 121.175 120.500 0.058 0.000 2.105 303 R HA -0.063 4.278 4.340 0.002 0.000 0.239 303 R C 2.704 179.009 176.300 0.008 0.000 1.135 303 R CA 1.273 57.388 56.100 0.024 0.000 0.967 303 R CB -0.413 29.885 30.300 -0.003 0.000 0.861 303 R HN 0.338 nan 8.270 nan 0.000 0.442 304 A N 0.406 123.205 122.820 -0.036 0.000 2.216 304 A HA -0.026 4.295 4.320 0.002 0.000 0.214 304 A C 1.882 179.484 177.584 0.031 0.000 1.160 304 A CA 0.823 52.806 52.037 -0.090 0.000 0.725 304 A CB -0.096 18.663 19.000 -0.401 0.000 0.784 304 A HN 0.207 nan 8.150 nan 0.000 0.472 305 L N -2.194 119.091 121.223 0.103 0.000 2.609 305 L HA 0.096 4.437 4.340 0.002 0.000 0.230 305 L C 2.053 178.972 176.870 0.083 0.000 1.087 305 L CA 0.440 55.342 54.840 0.104 0.000 0.874 305 L CB 0.196 42.352 42.059 0.162 0.000 1.114 305 L HN 0.414 nan 8.230 nan 0.000 0.488 306 Q N -1.311 118.542 119.800 0.088 0.000 2.245 306 Q HA 0.218 4.560 4.340 0.002 0.000 0.236 306 Q C 2.046 178.099 176.000 0.088 0.000 0.842 306 Q CA 0.483 56.353 55.803 0.112 0.000 0.945 306 Q CB 0.766 29.600 28.738 0.161 0.000 1.122 306 Q HN 0.376 nan 8.270 nan 0.000 0.506 307 A N 0.836 123.686 122.820 0.050 0.000 1.877 307 A HA -0.176 4.145 4.320 0.002 0.000 0.216 307 A C 2.169 179.781 177.584 0.046 0.000 1.186 307 A CA 1.861 53.917 52.037 0.032 0.000 0.620 307 A CB -0.484 18.523 19.000 0.013 0.000 0.822 307 A HN 0.204 nan 8.150 nan 0.000 0.443 308 S N -0.541 115.187 115.700 0.048 0.000 2.402 308 S HA -0.104 4.367 4.470 0.002 0.000 0.229 308 S C 1.879 176.529 174.600 0.084 0.000 1.021 308 S CA 1.254 59.487 58.200 0.054 0.000 0.974 308 S CB -0.402 62.823 63.200 0.042 0.000 0.800 308 S HN 0.344 nan 8.310 nan 0.000 0.484 309 V N 2.032 122.008 119.914 0.103 0.000 2.287 309 V HA -0.187 3.935 4.120 0.002 0.000 0.248 309 V C 2.170 178.401 176.094 0.228 0.000 1.053 309 V CA 1.645 64.033 62.300 0.147 0.000 1.027 309 V CB -0.680 31.229 31.823 0.144 0.000 0.646 309 V HN 0.409 nan 8.190 nan 0.000 0.447 310 L N -0.644 120.699 121.223 0.200 0.000 2.046 310 L HA -0.181 4.160 4.340 0.002 0.000 0.208 310 L C 2.716 179.692 176.870 0.177 0.000 1.077 310 L CA 1.856 56.816 54.840 0.200 0.000 0.747 310 L CB -0.548 41.520 42.059 0.015 0.000 0.896 310 L HN 0.219 nan 8.230 nan 0.000 0.432 311 R N 0.033 120.595 120.500 0.104 0.000 2.083 311 R HA -0.190 4.152 4.340 0.002 0.000 0.237 311 R C 2.326 178.674 176.300 0.080 0.000 1.137 311 R CA 1.603 57.741 56.100 0.063 0.000 0.951 311 R CB -0.332 29.992 30.300 0.041 0.000 0.851 311 R HN 0.361 nan 8.270 nan 0.000 0.434 312 A N -0.155 122.735 122.820 0.117 0.000 1.877 312 A HA -0.206 4.115 4.320 0.002 0.000 0.216 312 A C 1.921 179.613 177.584 0.179 0.000 1.186 312 A CA 1.400 53.511 52.037 0.123 0.000 0.620 312 A CB -1.098 17.975 19.000 0.121 0.000 0.822 312 A HN 0.704 nan 8.150 nan 0.000 0.443 313 W N 0.121 121.444 121.300 0.037 0.000 2.353 313 W HA 0.044 4.705 4.660 0.002 0.000 0.319 313 W C 1.529 178.063 176.519 0.025 0.000 1.207 313 W CA 2.179 59.551 57.345 0.045 0.000 1.291 313 W CB -0.577 28.937 29.460 0.089 0.000 1.159 313 W HN 0.931 nan 8.180 nan 0.000 0.478 314 A N -0.253 122.498 122.820 -0.115 0.000 2.799 314 A HA -0.014 4.307 4.320 0.002 0.000 0.287 314 A C 1.642 178.799 177.584 -0.712 0.000 1.484 314 A CA 2.055 53.900 52.037 -0.319 0.000 0.813 314 A CB -2.075 16.822 19.000 -0.172 0.000 1.009 314 A HN 1.950 nan 8.150 nan 0.000 0.545 315 G N -2.460 105.346 108.800 -1.656 0.000 2.162 315 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 315 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 315 G C -0.006 174.246 174.900 -1.079 0.000 0.976 315 G CA 1.202 45.174 45.100 -1.881 0.000 0.655 315 G HN 1.231 nan 8.290 nan 0.000 0.533 316 K N -0.231 119.661 120.400 -0.846 0.000 2.182 316 K HA 0.592 4.913 4.320 0.002 0.000 0.262 316 K C 1.131 177.759 176.600 0.046 0.000 0.957 316 K CA -0.750 55.388 56.287 -0.250 0.000 0.842 316 K CB 1.672 34.071 32.500 -0.167 0.000 1.099 316 K HN 0.040 nan 8.250 nan 0.000 0.438 317 K N 1.652 122.126 120.400 0.123 0.000 2.147 317 K HA -0.167 4.154 4.320 0.002 0.000 0.205 317 K C 1.364 178.054 176.600 0.150 0.000 1.049 317 K CA 1.401 57.803 56.287 0.193 0.000 0.936 317 K CB 0.255 32.834 32.500 0.131 0.000 0.722 317 K HN 0.629 nan 8.250 nan 0.000 0.446 318 E N 0.078 120.334 120.200 0.093 0.000 2.418 318 E HA -0.155 4.196 4.350 0.002 0.000 0.197 318 E C 0.288 176.942 176.600 0.090 0.000 1.026 318 E CA 0.977 57.420 56.400 0.073 0.000 0.862 318 E CB -0.243 29.482 29.700 0.041 0.000 0.799 318 E HN 0.409 nan 8.360 nan 0.000 0.518 319 N N 0.330 119.112 118.700 0.136 0.000 2.214 319 N HA 0.246 4.987 4.740 0.002 0.000 0.214 319 N C 1.400 177.066 175.510 0.259 0.000 1.132 319 N CA -0.247 52.905 53.050 0.169 0.000 0.856 319 N CB 0.331 38.901 38.487 0.139 0.000 1.020 319 N HN 0.062 nan 8.380 nan 0.000 0.509 320 I N 1.154 121.869 120.570 0.241 0.000 2.179 320 I HA -0.245 3.926 4.170 0.002 0.000 0.242 320 I C 2.529 178.694 176.117 0.079 0.000 1.088 320 I CA 0.998 62.395 61.300 0.162 0.000 1.357 320 I CB -0.181 37.880 38.000 0.102 0.000 1.051 320 I HN 0.196 nan 8.210 nan 0.000 0.409 321 A N 0.655 123.519 122.820 0.073 0.000 1.933 321 A HA -0.147 4.174 4.320 0.002 0.000 0.218 321 A C 2.522 180.137 177.584 0.052 0.000 1.175 321 A CA 1.792 53.858 52.037 0.048 0.000 0.628 321 A CB -0.752 18.274 19.000 0.044 0.000 0.814 321 A HN 0.442 nan 8.150 nan 0.000 0.444 322 A N -0.425 122.440 122.820 0.075 0.000 1.877 322 A HA 0.140 4.462 4.320 0.002 0.000 0.216 322 A C 2.421 180.054 177.584 0.081 0.000 1.186 322 A CA 1.897 53.980 52.037 0.075 0.000 0.620 322 A CB -1.390 17.660 19.000 0.083 0.000 0.822 322 A HN 0.702 nan 8.150 nan 0.000 0.443 323 G N -0.822 108.043 108.800 0.108 0.000 2.421 323 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 323 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 323 G C 1.596 176.515 174.900 0.032 0.000 1.171 323 G CA 0.996 46.156 45.100 0.099 0.000 0.775 323 G HN 0.637 nan 8.290 nan 0.000 0.543 324 Q N -0.054 119.748 119.800 0.003 0.000 2.170 324 Q HA -0.060 4.281 4.340 0.002 0.000 0.203 324 Q C 2.446 178.449 176.000 0.006 0.000 0.976 324 Q CA 0.816 56.608 55.803 -0.018 0.000 0.858 324 Q CB -0.175 28.547 28.738 -0.027 0.000 0.907 324 Q HN 0.449 nan 8.270 nan 0.000 0.433 325 N N 0.253 118.966 118.700 0.022 0.000 2.142 325 N HA -0.155 4.586 4.740 0.002 0.000 0.186 325 N C 1.580 177.107 175.510 0.029 0.000 1.023 325 N CA 0.913 53.979 53.050 0.026 0.000 0.852 325 N CB 0.199 38.706 38.487 0.032 0.000 0.998 325 N HN 0.232 nan 8.380 nan 0.000 0.424 326 E N 1.235 121.456 120.200 0.035 0.000 2.077 326 E HA -0.162 4.189 4.350 0.002 0.000 0.193 326 E C 2.062 178.679 176.600 0.028 0.000 0.989 326 E CA 0.433 56.855 56.400 0.037 0.000 0.800 326 E CB -0.544 29.186 29.700 0.051 0.000 0.746 326 E HN 0.268 nan 8.360 nan 0.000 0.452 327 L N 0.909 122.146 121.223 0.023 0.000 1.989 327 L HA -0.166 4.175 4.340 0.002 0.000 0.211 327 L C 2.342 179.221 176.870 0.015 0.000 1.071 327 L CA 1.510 56.360 54.840 0.017 0.000 0.749 327 L CB -0.683 41.376 42.059 -0.000 0.000 0.890 327 L HN 0.072 nan 8.230 nan 0.000 0.431 328 L N -0.663 120.569 121.223 0.015 0.000 2.042 328 L HA -0.278 4.063 4.340 0.002 0.000 0.210 328 L C 2.642 179.523 176.870 0.017 0.000 1.076 328 L CA 1.720 56.571 54.840 0.018 0.000 0.749 328 L CB -0.614 41.456 42.059 0.019 0.000 0.893 328 L HN 0.278 nan 8.230 nan 0.000 0.432 329 K N -0.602 119.809 120.400 0.019 0.000 2.026 329 K HA -0.139 4.183 4.320 0.002 0.000 0.208 329 K C 2.294 178.896 176.600 0.004 0.000 1.048 329 K CA 1.118 57.419 56.287 0.024 0.000 0.929 329 K CB -0.098 32.421 32.500 0.032 0.000 0.713 329 K HN 0.178 nan 8.250 nan 0.000 0.439 330 R N 0.206 120.697 120.500 -0.015 0.000 2.115 330 R HA 0.016 4.357 4.340 0.002 0.000 0.226 330 R C 2.232 178.455 176.300 -0.130 0.000 1.100 330 R CA 1.053 57.113 56.100 -0.067 0.000 0.980 330 R CB -0.430 29.842 30.300 -0.047 0.000 0.875 330 R HN 0.204 nan 8.270 nan 0.000 0.445 331 A N 1.463 124.239 122.820 -0.074 0.000 1.898 331 A HA -0.197 4.124 4.320 0.002 0.000 0.216 331 A C 2.181 179.726 177.584 -0.065 0.000 1.181 331 A CA 1.676 53.670 52.037 -0.071 0.000 0.620 331 A CB -0.253 18.768 19.000 0.036 0.000 0.819 331 A HN 0.112 nan 8.150 nan 0.000 0.442 332 K N 0.250 120.638 120.400 -0.020 0.000 2.057 332 K HA 0.052 4.373 4.320 0.002 0.000 0.206 332 K C 1.999 178.600 176.600 0.001 0.000 1.050 332 K CA 1.604 57.899 56.287 0.014 0.000 0.935 332 K CB -0.596 31.927 32.500 0.038 0.000 0.715 332 K HN 0.299 nan 8.250 nan 0.000 0.439 333 A N 1.134 123.931 122.820 -0.038 0.000 1.883 333 A HA -0.197 4.124 4.320 0.002 0.000 0.217 333 A C 1.954 179.373 177.584 -0.274 0.000 1.186 333 A CA 1.976 53.956 52.037 -0.095 0.000 0.624 333 A CB -0.767 18.102 19.000 -0.219 0.000 0.822 333 A HN 0.429 nan 8.150 nan 0.000 0.444 334 N N -0.098 118.371 118.700 -0.385 0.000 2.244 334 N HA -0.092 4.649 4.740 0.002 0.000 0.183 334 N C 1.833 177.193 175.510 -0.249 0.000 1.016 334 N CA 1.276 53.971 53.050 -0.592 0.000 0.866 334 N CB -0.605 37.075 38.487 -1.345 0.000 0.980 334 N HN 0.494 nan 8.380 nan 0.000 0.430 335 G N 1.033 109.804 108.800 -0.048 0.000 2.418 335 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 335 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 335 G C 1.230 176.197 174.900 0.112 0.000 1.158 335 G CA 0.676 45.871 45.100 0.158 0.000 0.771 335 G HN 0.212 nan 8.290 nan 0.000 0.545 336 D N 1.017 121.467 120.400 0.083 0.000 2.097 336 D HA -0.011 4.631 4.640 0.002 0.000 0.197 336 D C 2.850 179.226 176.300 0.125 0.000 0.984 336 D CA 1.190 55.262 54.000 0.120 0.000 0.826 336 D CB -0.505 40.405 40.800 0.183 0.000 0.973 336 D HN 0.276 nan 8.370 nan 0.000 0.460 337 A N 1.089 123.959 122.820 0.083 0.000 1.940 337 A HA -0.099 4.222 4.320 0.002 0.000 0.219 337 A C 2.262 179.909 177.584 0.106 0.000 1.176 337 A CA 2.154 54.237 52.037 0.077 0.000 0.631 337 A CB -0.677 18.297 19.000 -0.043 0.000 0.814 337 A HN 0.235 nan 8.150 nan 0.000 0.446 338 A N -1.158 121.743 122.820 0.134 0.000 2.121 338 A HA -0.095 4.226 4.320 0.002 0.000 0.218 338 A C 1.838 179.493 177.584 0.118 0.000 1.154 338 A CA 1.432 53.566 52.037 0.161 0.000 0.679 338 A CB -0.305 18.818 19.000 0.206 0.000 0.795 338 A HN 0.684 nan 8.150 nan 0.000 0.458 339 Q N -1.740 118.123 119.800 0.105 0.000 2.194 339 Q HA 0.325 4.666 4.340 0.002 0.000 0.214 339 Q C 0.791 176.840 176.000 0.081 0.000 0.838 339 Q CA 0.184 56.037 55.803 0.083 0.000 0.972 339 Q CB 0.586 29.367 28.738 0.071 0.000 1.131 339 Q HN 0.738 nan 8.270 nan 0.000 0.498 340 G N 2.262 111.118 108.800 0.094 0.000 2.273 340 G HA2 -0.308 3.653 3.960 0.002 0.000 0.280 340 G HA3 -0.308 3.653 3.960 0.002 0.000 0.280 340 G C 0.335 175.286 174.900 0.085 0.000 1.047 340 G CA 0.576 45.730 45.100 0.089 0.000 0.869 340 G HN 0.319 nan 8.290 nan 0.000 0.502 341 K N -1.031 119.430 120.400 0.101 0.000 2.469 341 K HA 0.185 4.506 4.320 0.002 0.000 0.204 341 K C 0.188 176.851 176.600 0.104 0.000 1.047 341 K CA -0.649 55.687 56.287 0.081 0.000 1.072 341 K CB 0.974 33.513 32.500 0.065 0.000 0.863 341 K HN 0.388 nan 8.250 nan 0.000 0.530 342 Y N 1.908 122.217 120.300 0.015 0.000 2.402 342 Y HA 0.106 4.657 4.550 0.002 0.000 0.333 342 Y C 0.249 176.153 175.900 0.006 0.000 1.076 342 Y CA -0.450 57.655 58.100 0.008 0.000 1.299 342 Y CB 0.510 38.972 38.460 0.004 0.000 1.197 342 Y HN -0.261 nan 8.280 nan 0.000 0.517 346 G N 1.040 109.846 108.800 0.010 0.000 2.184 346 G HA2 -0.184 3.778 3.960 0.002 0.000 0.264 346 G HA3 -0.184 3.778 3.960 0.002 0.000 0.264 346 G C 1.465 176.364 174.900 -0.002 0.000 0.975 346 G CA 1.755 46.873 45.100 0.030 0.000 0.642 346 G HN 2.376 nan 8.290 nan 0.000 0.536 347 S N -0.562 115.074 115.700 -0.107 0.000 2.453 347 S HA 0.438 4.909 4.470 0.002 0.000 0.231 347 S C 2.198 176.831 174.600 0.054 0.000 1.005 347 S CA 1.234 59.380 58.200 -0.090 0.000 0.949 347 S CB 0.010 63.064 63.200 -0.242 0.000 0.774 347 S HN 1.690 nan 8.310 nan 0.000 0.510 348 A N 0.661 123.600 122.820 0.199 0.000 2.308 348 A HA 0.650 4.971 4.320 0.002 0.000 0.217 348 A C 1.200 178.849 177.584 0.108 0.000 1.216 348 A CA 0.246 52.391 52.037 0.180 0.000 0.864 348 A CB -0.786 18.353 19.000 0.232 0.000 0.902 348 A HN 1.536 nan 8.150 nan 0.000 0.499 352 G N 0.167 108.984 108.800 0.028 0.000 2.601 352 G HA2 0.085 4.046 3.960 0.002 0.000 0.252 352 G HA3 0.085 4.046 3.960 0.002 0.000 0.252 352 G C 0.512 175.420 174.900 0.013 0.000 1.294 352 G CA 0.544 45.654 45.100 0.018 0.000 0.912 352 G HN 2.156 nan 8.290 nan 0.000 0.574 353 S N -0.487 115.216 115.700 0.006 0.000 2.652 353 S HA 0.748 5.220 4.470 0.002 0.000 0.267 353 S C 1.059 175.660 174.600 0.003 0.000 1.201 353 S CA 0.588 58.791 58.200 0.005 0.000 0.996 353 S CB 1.189 64.389 63.200 0.001 0.000 1.054 353 S HN 2.271 nan 8.310 nan 0.000 0.561 354 G N 0.014 108.816 108.800 0.004 0.000 2.583 354 G HA2 0.465 4.426 3.960 0.002 0.000 0.280 354 G HA3 0.465 4.426 3.960 0.002 0.000 0.280 354 G C -0.152 174.753 174.900 0.008 0.000 1.376 354 G CA -0.482 44.621 45.100 0.005 0.000 1.043 354 G HN 1.044 nan 8.290 nan 0.000 0.538 355 S N -1.334 114.376 115.700 0.017 0.000 2.558 355 S HA 0.033 4.504 4.470 0.002 0.000 0.293 355 S C 0.815 175.448 174.600 0.055 0.000 1.292 355 S CA -0.225 57.998 58.200 0.038 0.000 1.063 355 S CB -0.067 63.166 63.200 0.054 0.000 0.831 355 S HN 0.370 nan 8.310 nan 0.000 0.499 356 L N 4.749 126.007 121.223 0.059 0.000 2.872 356 L HA 0.371 4.712 4.340 0.002 0.000 0.245 356 L C 0.112 177.029 176.870 0.078 0.000 1.211 356 L CA -0.421 54.445 54.840 0.043 0.000 1.013 356 L CB -0.224 41.836 42.059 0.001 0.000 1.326 356 L HN 0.661 nan 8.230 nan 0.000 0.525 357 F N 1.820 121.761 119.950 -0.016 0.000 2.472 357 F HA 0.319 4.847 4.527 0.002 0.000 0.364 357 F C -0.084 175.729 175.800 0.022 0.000 1.090 357 F CA -0.261 57.738 58.000 -0.003 0.000 1.188 357 F CB 0.691 39.684 39.000 -0.012 0.000 1.105 357 F HN -0.297 nan 8.300 nan 0.000 0.536 358 V N 7.409 126.897 119.914 -0.710 0.000 2.409 358 V HA 0.621 4.743 4.120 0.002 0.000 0.290 358 V C 0.291 175.903 176.094 -0.804 0.000 1.017 358 V CA -0.698 61.252 62.300 -0.584 0.000 0.841 358 V CB 0.605 32.299 31.823 -0.215 0.000 1.003 358 V HN 1.052 nan 8.190 nan 0.000 0.426 359 A N 3.533 125.834 122.820 -0.865 0.000 2.259 359 A HA 0.642 4.963 4.320 0.002 0.000 0.278 359 A C 0.880 178.422 177.584 -0.069 0.000 1.107 359 A CA -0.162 51.641 52.037 -0.390 0.000 0.828 359 A CB 0.098 19.102 19.000 0.006 0.000 1.111 359 A HN 1.018 nan 8.150 nan 0.000 0.498 360 N N -0.103 118.635 118.700 0.063 0.000 2.929 360 N HA -0.111 4.630 4.740 0.002 0.000 0.246 360 N C -0.622 174.893 175.510 0.008 0.000 1.111 360 N CA 0.450 53.516 53.050 0.028 0.000 0.679 360 N CB -1.317 37.141 38.487 -0.048 0.000 1.008 360 N HN 0.848 nan 8.380 nan 0.000 0.559 361 H N 0.225 119.269 119.070 -0.043 0.000 2.499 361 H HA 0.440 4.997 4.556 0.002 0.000 0.352 361 H C 0.932 176.266 175.328 0.011 0.000 1.237 361 H CA -0.029 55.998 56.048 -0.034 0.000 1.343 361 H CB 1.014 30.757 29.762 -0.033 0.000 1.578 361 H HN 0.401 nan 8.280 nan 0.000 0.577 362 A N 1.297 124.201 122.820 0.139 0.000 1.532 362 A HA -0.225 4.096 4.320 0.002 0.000 0.206 362 A C -0.400 177.298 177.584 0.189 0.000 1.201 362 A CA 1.495 53.603 52.037 0.119 0.000 0.699 362 A CB -1.963 17.103 19.000 0.110 0.000 1.152 362 A HN 0.791 nan 8.150 nan 0.000 0.209 363 Y N 0.000 120.302 120.300 0.004 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.003 0.000 0.201 363 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 363 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758