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 3g7k_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDQMRIPCVI MRAGTSKGIF LKGNDLPADQ ELRDKVILRI FGSPDVRQID DATA SEQUENCE GLAGADPLTS KLAIIGPSTH PDADVDYTFA QVSITDAVVD YNGNCGNISA DATA SEQUENCE GVGPFAIDES FVKAVEPMTR VCIHNTNTGK LLYAEVEVED GKAKVSGDCK DATA SEQUENCE IDGVPGTNAP ELMDFSDTAG AATGKVLPTG NVVDVLSTSK GDIDVSIVDV DATA SEQUENCE ANPCIFVHAK DVNMTGTETP DVINGNADLL AYLEEIRAKC CVKIGMAATE DATA SEQUENCE KEASEKSPAF PMIAFVTKPE DYVDFSTGNT ISGDDVDLVS RLMFMQVLHK DATA SEQUENCE TYAGTATACT GSAARIPGTI VNQVLRDTGD EDTVRIGHPA GVIPVVSIVK DATA SEQUENCE DGKVEKAALI RTARRIMEGY VYVEKAKLVG SAWSHPQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.031 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 D N 1.788 122.204 120.400 0.027 0.000 2.264 3 D HA 0.106 4.745 4.640 -0.002 0.000 0.208 3 D C 0.196 176.526 176.300 0.049 0.000 0.966 3 D CA 1.103 55.120 54.000 0.028 0.000 0.864 3 D CB 0.136 40.944 40.800 0.013 0.000 0.933 3 D HN 0.502 nan 8.370 nan 0.000 0.499 4 Q N -0.529 119.319 119.800 0.081 0.000 2.433 4 Q HA 0.472 4.810 4.340 -0.002 0.000 0.279 4 Q C -0.532 175.560 176.000 0.154 0.000 1.105 4 Q CA -0.647 55.241 55.803 0.141 0.000 0.815 4 Q CB 3.104 31.972 28.738 0.218 0.000 1.403 4 Q HN 0.037 nan 8.270 nan 0.000 0.435 5 M N 1.291 120.971 119.600 0.134 0.000 2.311 5 M HA 0.484 4.962 4.480 -0.002 0.000 0.325 5 M C -1.349 174.948 176.300 -0.004 0.000 1.061 5 M CA -0.504 54.833 55.300 0.061 0.000 0.957 5 M CB 1.680 34.307 32.600 0.046 0.000 1.646 5 M HN 0.561 nan 8.290 nan 0.000 0.434 6 R N 3.809 124.239 120.500 -0.117 0.000 2.410 6 R HA 0.696 5.035 4.340 -0.002 0.000 0.288 6 R C -1.190 175.087 176.300 -0.039 0.000 1.051 6 R CA -0.201 55.744 56.100 -0.259 0.000 1.021 6 R CB 1.112 31.182 30.300 -0.383 0.000 1.032 6 R HN 0.718 nan 8.270 nan 0.000 0.481 7 I N 4.273 124.852 120.570 0.016 0.000 2.534 7 I HA 0.304 4.473 4.170 -0.002 0.000 0.288 7 I C -2.305 173.850 176.117 0.063 0.000 1.077 7 I CA -2.629 58.715 61.300 0.073 0.000 1.051 7 I CB 2.369 40.396 38.000 0.045 0.000 1.234 7 I HN 0.337 nan 8.210 nan 0.000 0.425 8 P HA 0.099 nan 4.420 nan 0.000 0.268 8 P C -0.907 176.349 177.300 -0.074 0.000 1.208 8 P CA -0.221 62.769 63.100 -0.182 0.000 0.777 8 P CB 0.615 32.244 31.700 -0.118 0.000 0.875 9 C N 2.136 121.376 119.300 -0.100 0.000 3.283 9 C HA 0.516 4.974 4.460 -0.002 0.000 0.359 9 C C -1.476 173.527 174.990 0.022 0.000 1.160 9 C CA -0.190 58.825 59.018 -0.005 0.000 1.232 9 C CB 0.735 28.458 27.740 -0.027 0.000 1.571 9 C HN 0.338 nan 8.230 nan 0.000 0.522 10 V N 5.473 125.457 119.914 0.117 0.000 2.709 10 V HA 0.577 4.696 4.120 -0.002 0.000 0.308 10 V C -0.450 175.720 176.094 0.126 0.000 1.062 10 V CA -0.379 61.999 62.300 0.129 0.000 0.901 10 V CB 2.032 34.018 31.823 0.272 0.000 1.003 10 V HN 0.748 nan 8.190 nan 0.000 0.425 11 I N 5.086 125.692 120.570 0.060 0.000 2.354 11 I HA 0.533 4.702 4.170 -0.002 0.000 0.292 11 I C -0.277 175.851 176.117 0.019 0.000 0.989 11 I CA -0.187 61.150 61.300 0.062 0.000 1.188 11 I CB 1.520 39.531 38.000 0.018 0.000 1.342 11 I HN 0.422 nan 8.210 nan 0.000 0.457 12 M N 5.391 125.013 119.600 0.037 0.000 2.591 12 M HA 0.488 4.967 4.480 -0.002 0.000 0.306 12 M C -0.404 175.917 176.300 0.036 0.000 1.190 12 M CA -0.762 54.494 55.300 -0.074 0.000 0.889 12 M CB 2.820 35.159 32.600 -0.435 0.000 1.728 12 M HN 0.434 nan 8.290 nan 0.000 0.458 13 R N 1.324 121.826 120.500 0.004 0.000 2.254 13 R HA 0.682 5.021 4.340 -0.002 0.000 0.318 13 R C -1.339 174.984 176.300 0.038 0.000 1.031 13 R CA -0.086 56.038 56.100 0.040 0.000 0.905 13 R CB 0.958 31.272 30.300 0.023 0.000 1.050 13 R HN 0.815 nan 8.270 nan 0.000 0.456 14 A N 3.465 126.345 122.820 0.100 0.000 2.332 14 A HA 0.575 4.894 4.320 -0.002 0.000 0.300 14 A C 0.496 178.140 177.584 0.100 0.000 1.153 14 A CA 0.032 52.139 52.037 0.117 0.000 0.764 14 A CB 1.311 20.458 19.000 0.245 0.000 1.174 14 A HN 0.958 nan 8.150 nan 0.000 0.467 15 G N 2.260 111.104 108.800 0.073 0.000 2.672 15 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.324 15 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.324 15 G C 1.116 176.051 174.900 0.058 0.000 1.286 15 G CA 1.822 46.960 45.100 0.063 0.000 1.004 15 G HN 2.091 nan 8.290 nan 0.000 0.548 16 T N -2.106 112.482 114.554 0.056 0.000 3.122 16 T HA 0.591 4.940 4.350 -0.002 0.000 0.250 16 T C 0.831 175.568 174.700 0.062 0.000 1.067 16 T CA 1.035 63.166 62.100 0.052 0.000 0.966 16 T CB 0.209 69.103 68.868 0.044 0.000 1.002 16 T HN 0.614 nan 8.240 nan 0.000 0.542 17 S N 0.868 116.616 115.700 0.080 0.000 2.681 17 S HA 0.563 5.032 4.470 -0.002 0.000 0.299 17 S C -0.487 174.184 174.600 0.118 0.000 1.113 17 S CA -0.877 57.385 58.200 0.103 0.000 1.013 17 S CB 1.822 65.100 63.200 0.129 0.000 1.076 17 S HN 0.326 nan 8.310 nan 0.000 0.534 18 K N 0.837 121.312 120.400 0.125 0.000 2.235 18 K HA 0.589 4.908 4.320 -0.002 0.000 0.266 18 K C -0.255 176.459 176.600 0.191 0.000 0.980 18 K CA -0.439 55.931 56.287 0.138 0.000 0.849 18 K CB 1.173 33.728 32.500 0.092 0.000 1.098 18 K HN 0.748 nan 8.250 nan 0.000 0.445 19 G N 3.237 112.211 108.800 0.290 0.000 2.453 19 G HA2 0.554 4.512 3.960 -0.002 0.000 0.323 19 G HA3 0.554 4.512 3.960 -0.002 0.000 0.323 19 G C -0.879 174.224 174.900 0.339 0.000 1.198 19 G CA -0.751 44.543 45.100 0.323 0.000 0.959 19 G HN 0.552 nan 8.290 nan 0.000 0.482 20 I N 0.833 121.500 120.570 0.161 0.000 2.330 20 I HA 0.307 4.476 4.170 -0.002 0.000 0.289 20 I C -0.915 175.266 176.117 0.105 0.000 1.001 20 I CA -0.384 60.979 61.300 0.105 0.000 1.193 20 I CB 1.235 39.097 38.000 -0.230 0.000 1.345 20 I HN 0.250 nan 8.210 nan 0.000 0.461 21 F N 7.189 127.101 119.950 -0.064 0.000 2.361 21 F HA 0.509 5.035 4.527 -0.002 0.000 0.364 21 F C -0.061 175.651 175.800 -0.147 0.000 1.117 21 F CA -0.576 57.303 58.000 -0.202 0.000 1.071 21 F CB 0.989 39.713 39.000 -0.460 0.000 1.188 21 F HN 0.168 nan 8.300 nan 0.000 0.464 22 L N 3.390 124.609 121.223 -0.006 0.000 2.319 22 L HA 0.552 4.891 4.340 -0.002 0.000 0.267 22 L C -0.568 176.360 176.870 0.098 0.000 1.011 22 L CA -1.211 53.673 54.840 0.075 0.000 0.818 22 L CB 2.122 44.221 42.059 0.067 0.000 1.316 22 L HN 0.452 nan 8.230 nan 0.000 0.432 23 K N -0.000 120.508 120.400 0.180 0.000 2.159 23 K HA 0.324 4.643 4.320 -0.002 0.000 0.266 23 K C 0.947 177.622 176.600 0.126 0.000 0.975 23 K CA -0.160 56.258 56.287 0.218 0.000 0.865 23 K CB 1.676 34.368 32.500 0.321 0.000 1.087 23 K HN 0.729 nan 8.250 nan 0.000 0.446 24 G N 2.604 111.456 108.800 0.088 0.000 2.649 24 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.220 24 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.220 24 G C 0.955 175.884 174.900 0.048 0.000 1.189 24 G CA 1.130 46.256 45.100 0.044 0.000 0.777 24 G HN 0.604 nan 8.290 nan 0.000 0.602 25 N N 0.997 119.735 118.700 0.063 0.000 2.515 25 N HA 0.003 4.742 4.740 -0.002 0.000 0.185 25 N C 1.076 176.624 175.510 0.063 0.000 1.109 25 N CA 0.640 53.724 53.050 0.057 0.000 0.903 25 N CB 0.039 38.563 38.487 0.061 0.000 0.969 25 N HN 0.320 nan 8.380 nan 0.000 0.450 26 D N -0.106 120.339 120.400 0.075 0.000 2.348 26 D HA 0.038 4.677 4.640 -0.002 0.000 0.211 26 D C 0.132 176.468 176.300 0.060 0.000 0.998 26 D CA 0.175 54.219 54.000 0.073 0.000 0.873 26 D CB 0.570 41.421 40.800 0.086 0.000 0.925 26 D HN 0.066 nan 8.370 nan 0.000 0.524 27 L N 1.084 122.338 121.223 0.052 0.000 2.344 27 L HA 0.398 4.737 4.340 -0.002 0.000 0.272 27 L C -2.050 174.839 176.870 0.032 0.000 1.035 27 L CA -2.293 52.573 54.840 0.043 0.000 0.807 27 L CB 0.889 42.973 42.059 0.043 0.000 1.237 27 L HN -0.272 nan 8.230 nan 0.000 0.442 28 P HA 0.158 nan 4.420 nan 0.000 0.269 28 P C -0.207 177.098 177.300 0.008 0.000 1.209 28 P CA -0.150 62.960 63.100 0.017 0.000 0.776 28 P CB 0.622 32.332 31.700 0.016 0.000 0.876 29 A N 2.035 124.857 122.820 0.004 0.000 1.898 29 A HA -0.077 4.242 4.320 -0.002 0.000 0.214 29 A C 0.954 178.530 177.584 -0.014 0.000 1.183 29 A CA 0.905 52.938 52.037 -0.007 0.000 0.622 29 A CB -1.094 17.902 19.000 -0.005 0.000 0.824 29 A HN 0.601 nan 8.150 nan 0.000 0.444 30 D N -0.242 120.153 120.400 -0.008 0.000 2.426 30 D HA 0.072 4.710 4.640 -0.002 0.000 0.261 30 D C 1.080 177.371 176.300 -0.015 0.000 1.245 30 D CA 0.208 54.201 54.000 -0.011 0.000 0.917 30 D CB 0.617 41.415 40.800 -0.004 0.000 1.123 30 D HN 0.247 nan 8.370 nan 0.000 0.508 31 Q N 3.709 123.492 119.800 -0.027 0.000 2.062 31 Q HA -0.300 4.039 4.340 -0.002 0.000 0.209 31 Q C 1.735 177.726 176.000 -0.016 0.000 0.996 31 Q CA 2.544 58.326 55.803 -0.034 0.000 0.859 31 Q CB -0.225 28.478 28.738 -0.058 0.000 0.920 31 Q HN 0.833 nan 8.270 nan 0.000 0.415 32 E N -0.790 119.401 120.200 -0.015 0.000 2.085 32 E HA -0.231 4.117 4.350 -0.002 0.000 0.194 32 E C 1.911 178.505 176.600 -0.010 0.000 0.994 32 E CA 1.518 57.910 56.400 -0.013 0.000 0.801 32 E CB -0.574 29.119 29.700 -0.011 0.000 0.743 32 E HN 0.404 nan 8.360 nan 0.000 0.453 33 L N 1.412 122.633 121.223 -0.005 0.000 2.179 33 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 33 L C 2.704 179.577 176.870 0.005 0.000 1.096 33 L CA 1.585 56.425 54.840 0.000 0.000 0.779 33 L CB -0.510 41.552 42.059 0.005 0.000 0.922 33 L HN 0.080 nan 8.230 nan 0.000 0.443 34 R N -0.413 120.091 120.500 0.007 0.000 2.080 34 R HA -0.196 4.143 4.340 -0.002 0.000 0.236 34 R C 1.759 178.068 176.300 0.015 0.000 1.137 34 R CA 2.144 58.254 56.100 0.016 0.000 0.943 34 R CB -0.390 29.920 30.300 0.018 0.000 0.846 34 R HN 0.351 nan 8.270 nan 0.000 0.431 35 D N 0.210 120.616 120.400 0.010 0.000 2.178 35 D HA -0.112 4.526 4.640 -0.002 0.000 0.201 35 D C 1.666 177.943 176.300 -0.038 0.000 0.980 35 D CA 1.048 55.038 54.000 -0.017 0.000 0.842 35 D CB -0.016 40.779 40.800 -0.009 0.000 0.948 35 D HN 0.315 nan 8.370 nan 0.000 0.472 36 K N 0.257 120.644 120.400 -0.022 0.000 2.002 36 K HA -0.085 4.234 4.320 -0.002 0.000 0.209 36 K C 2.138 178.739 176.600 0.001 0.000 1.048 36 K CA 0.758 57.034 56.287 -0.019 0.000 0.930 36 K CB -0.200 32.292 32.500 -0.013 0.000 0.714 36 K HN -0.029 nan 8.250 nan 0.000 0.438 37 V N 1.842 121.766 119.914 0.017 0.000 2.343 37 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 37 V C 2.213 178.346 176.094 0.066 0.000 1.051 37 V CA 1.673 63.997 62.300 0.040 0.000 1.036 37 V CB -0.389 31.459 31.823 0.041 0.000 0.654 37 V HN 0.292 nan 8.190 nan 0.000 0.451 38 I N -0.503 120.095 120.570 0.047 0.000 2.163 38 I HA -0.305 3.863 4.170 -0.002 0.000 0.243 38 I C 2.335 178.513 176.117 0.102 0.000 1.085 38 I CA 1.765 63.106 61.300 0.069 0.000 1.347 38 I CB -0.356 37.597 38.000 -0.079 0.000 1.044 38 I HN 0.254 nan 8.210 nan 0.000 0.408 39 L N -0.146 121.072 121.223 -0.008 0.000 2.083 39 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 39 L C 2.721 179.644 176.870 0.088 0.000 1.083 39 L CA 0.993 55.830 54.840 -0.005 0.000 0.752 39 L CB -0.538 41.488 42.059 -0.056 0.000 0.899 39 L HN 0.185 nan 8.230 nan 0.000 0.433 40 R N 0.091 120.638 120.500 0.078 0.000 2.092 40 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 40 R C 2.149 178.516 176.300 0.110 0.000 1.119 40 R CA 1.239 57.386 56.100 0.079 0.000 0.970 40 R CB -0.790 29.546 30.300 0.059 0.000 0.864 40 R HN 0.379 nan 8.270 nan 0.000 0.440 41 I N -0.212 120.452 120.570 0.156 0.000 2.286 41 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 41 I C 1.588 177.742 176.117 0.061 0.000 1.115 41 I CA 1.329 62.701 61.300 0.120 0.000 1.392 41 I CB -0.172 37.917 38.000 0.149 0.000 1.065 41 I HN -0.012 nan 8.210 nan 0.000 0.418 42 F N 0.291 120.233 119.950 -0.013 0.000 2.473 42 F HA 0.201 4.727 4.527 -0.002 0.000 0.294 42 F C 1.861 177.654 175.800 -0.011 0.000 1.103 42 F CA 0.859 58.848 58.000 -0.018 0.000 1.442 42 F CB -0.343 38.630 39.000 -0.045 0.000 1.097 42 F HN 0.143 nan 8.300 nan 0.000 0.547 43 G N 0.513 109.408 108.800 0.158 0.000 2.165 43 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.226 43 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.226 43 G C -0.017 174.923 174.900 0.066 0.000 1.035 43 G CA 0.107 45.258 45.100 0.084 0.000 0.744 43 G HN 0.253 nan 8.290 nan 0.000 0.501 44 S N 1.201 116.939 115.700 0.062 0.000 2.593 44 S HA 0.779 5.248 4.470 -0.002 0.000 0.297 44 S C -2.055 172.534 174.600 -0.018 0.000 1.112 44 S CA -1.010 57.197 58.200 0.012 0.000 1.043 44 S CB 2.409 65.598 63.200 -0.018 0.000 1.054 44 S HN 0.343 nan 8.310 nan 0.000 0.516 45 P HA 0.482 nan 4.420 nan 0.000 0.279 45 P C -1.283 176.009 177.300 -0.014 0.000 1.239 45 P CA -0.073 63.009 63.100 -0.030 0.000 0.789 45 P CB 0.594 32.265 31.700 -0.047 0.000 0.933 46 D N 1.429 121.826 120.400 -0.004 0.000 2.334 46 D HA -0.081 4.558 4.640 -0.002 0.000 0.182 46 D C -0.080 176.225 176.300 0.008 0.000 1.157 46 D CA -0.523 53.479 54.000 0.002 0.000 0.807 46 D CB 0.964 41.769 40.800 0.008 0.000 2.649 46 D HN 0.019 nan 8.370 nan 0.000 0.494 47 V N 4.941 124.858 119.914 0.006 0.000 2.759 47 V HA -0.008 4.110 4.120 -0.002 0.000 0.256 47 V C 1.684 177.786 176.094 0.013 0.000 1.080 47 V CA 1.703 64.008 62.300 0.008 0.000 1.101 47 V CB -0.230 31.596 31.823 0.005 0.000 0.698 47 V HN 0.541 nan 8.190 nan 0.000 0.477 48 R N -1.048 119.460 120.500 0.014 0.000 2.308 48 R HA 0.220 4.559 4.340 -0.002 0.000 0.202 48 R C 0.709 177.021 176.300 0.021 0.000 0.898 48 R CA 0.099 56.209 56.100 0.016 0.000 1.046 48 R CB 0.082 30.390 30.300 0.013 0.000 1.026 48 R HN 0.522 nan 8.270 nan 0.000 0.512 49 Q N 0.358 120.172 119.800 0.024 0.000 2.434 49 Q HA -0.207 4.131 4.340 -0.002 0.000 0.299 49 Q C 0.689 176.704 176.000 0.026 0.000 1.286 49 Q CA 0.233 56.056 55.803 0.033 0.000 0.872 49 Q CB -1.167 27.602 28.738 0.050 0.000 1.193 49 Q HN 0.305 nan 8.270 nan 0.000 0.466 50 I N 0.111 120.693 120.570 0.019 0.000 2.614 50 I HA -0.131 4.038 4.170 -0.002 0.000 0.258 50 I C 1.208 177.334 176.117 0.014 0.000 1.189 50 I CA 1.574 62.883 61.300 0.014 0.000 1.462 50 I CB 0.265 38.272 38.000 0.011 0.000 1.092 50 I HN 0.170 nan 8.210 nan 0.000 0.442 51 D N 0.248 120.659 120.400 0.019 0.000 2.615 51 D HA 0.365 5.003 4.640 -0.002 0.000 0.236 51 D C 0.170 176.487 176.300 0.029 0.000 1.233 51 D CA 0.213 54.225 54.000 0.020 0.000 0.829 51 D CB -0.154 40.657 40.800 0.018 0.000 1.024 51 D HN 0.317 nan 8.370 nan 0.000 0.490 52 G N -1.079 107.736 108.800 0.025 0.000 2.682 52 G HA2 0.245 4.204 3.960 -0.002 0.000 0.303 52 G HA3 0.245 4.204 3.960 -0.002 0.000 0.303 52 G C 0.202 175.093 174.900 -0.015 0.000 1.341 52 G CA -0.583 44.528 45.100 0.019 0.000 0.784 52 G HN 0.107 nan 8.290 nan 0.000 0.497 53 L N 0.655 121.831 121.223 -0.077 0.000 2.446 53 L HA 0.315 4.653 4.340 -0.002 0.000 0.219 53 L C 1.916 178.710 176.870 -0.126 0.000 1.116 53 L CA 0.637 55.406 54.840 -0.118 0.000 0.844 53 L CB -0.195 41.751 42.059 -0.188 0.000 0.970 53 L HN 0.588 nan 8.230 nan 0.000 0.457 54 A N -0.045 122.711 122.820 -0.108 0.000 2.406 54 A HA 0.388 4.706 4.320 -0.002 0.000 0.243 54 A C 1.230 178.824 177.584 0.016 0.000 1.082 54 A CA 0.381 52.404 52.037 -0.023 0.000 0.786 54 A CB 0.243 19.333 19.000 0.149 0.000 1.029 54 A HN 0.282 nan 8.150 nan 0.000 0.495 55 G N -0.587 108.234 108.800 0.035 0.000 3.284 55 G HA2 0.491 4.450 3.960 -0.002 0.000 0.236 55 G HA3 0.491 4.450 3.960 -0.002 0.000 0.236 55 G C 0.858 175.782 174.900 0.039 0.000 1.158 55 G CA 0.859 45.979 45.100 0.032 0.000 0.774 55 G HN 2.274 nan 8.290 nan 0.000 0.545 56 A N -0.375 122.475 122.820 0.050 0.000 2.899 56 A HA -0.200 4.119 4.320 -0.002 0.000 0.257 56 A C 0.186 177.794 177.584 0.040 0.000 1.335 56 A CA 1.470 53.533 52.037 0.043 0.000 0.924 56 A CB -2.059 16.960 19.000 0.031 0.000 1.105 56 A HN 0.616 nan 8.150 nan 0.000 0.765 57 D N -2.514 117.915 120.400 0.048 0.000 2.738 57 D HA 0.624 5.263 4.640 -0.002 0.000 0.237 57 D C -1.719 174.616 176.300 0.059 0.000 1.123 57 D CA -1.710 52.318 54.000 0.046 0.000 0.856 57 D CB 1.500 42.326 40.800 0.044 0.000 1.552 57 D HN -0.088 nan 8.370 nan 0.000 0.480 58 P HA -0.040 nan 4.420 nan 0.000 0.222 58 P C 1.377 178.730 177.300 0.088 0.000 1.147 58 P CA 0.716 63.857 63.100 0.067 0.000 0.790 58 P CB 0.197 31.933 31.700 0.061 0.000 0.780 59 L N -0.943 120.327 121.223 0.078 0.000 2.127 59 L HA -0.132 4.207 4.340 -0.002 0.000 0.211 59 L C 1.555 178.486 176.870 0.103 0.000 1.089 59 L CA 2.004 56.895 54.840 0.086 0.000 0.757 59 L CB -1.139 40.959 42.059 0.066 0.000 0.899 59 L HN 0.149 nan 8.230 nan 0.000 0.434 60 T N -5.854 108.758 114.554 0.096 0.000 3.331 60 T HA 0.180 4.528 4.350 -0.002 0.000 0.282 60 T C 0.426 175.204 174.700 0.130 0.000 1.010 60 T CA -0.259 61.901 62.100 0.100 0.000 0.928 60 T CB 0.482 69.390 68.868 0.068 0.000 1.154 60 T HN 0.006 nan 8.240 nan 0.000 0.516 61 S N 0.907 116.705 115.700 0.164 0.000 2.204 61 S HA 0.451 4.920 4.470 -0.002 0.000 0.178 61 S C -0.727 173.999 174.600 0.210 0.000 1.493 61 S CA -0.687 57.662 58.200 0.249 0.000 1.266 61 S CB -0.204 63.093 63.200 0.162 0.000 1.232 61 S HN 0.523 nan 8.310 nan 0.000 0.406 62 K N 1.137 121.718 120.400 0.302 0.000 2.435 62 K HA 0.662 4.981 4.320 -0.002 0.000 0.251 62 K C -1.574 175.138 176.600 0.186 0.000 0.954 62 K CA -0.948 55.423 56.287 0.139 0.000 0.820 62 K CB 2.161 34.813 32.500 0.253 0.000 1.292 62 K HN 0.276 nan 8.250 nan 0.000 0.436 63 L N 0.815 121.960 121.223 -0.130 0.000 2.370 63 L HA 0.774 5.113 4.340 -0.002 0.000 0.266 63 L C -1.707 175.025 176.870 -0.231 0.000 1.002 63 L CA -0.309 54.478 54.840 -0.088 0.000 0.818 63 L CB 2.138 44.074 42.059 -0.205 0.000 1.325 63 L HN 0.799 nan 8.230 nan 0.000 0.418 64 A N 5.663 128.290 122.820 -0.322 0.000 2.357 64 A HA 0.753 5.072 4.320 -0.002 0.000 0.295 64 A C -1.076 176.375 177.584 -0.221 0.000 1.121 64 A CA -0.374 51.474 52.037 -0.315 0.000 0.742 64 A CB 0.502 18.943 19.000 -0.931 0.000 1.181 64 A HN 0.634 nan 8.150 nan 0.000 0.454 65 I N 3.486 124.010 120.570 -0.077 0.000 2.392 65 I HA 0.458 4.627 4.170 -0.002 0.000 0.295 65 I C -0.489 175.638 176.117 0.017 0.000 0.985 65 I CA -0.486 60.794 61.300 -0.034 0.000 1.221 65 I CB 1.346 39.340 38.000 -0.009 0.000 1.366 65 I HN 0.409 nan 8.210 nan 0.000 0.467 66 I N 4.488 125.073 120.570 0.027 0.000 2.498 66 I HA 0.705 4.874 4.170 -0.002 0.000 0.290 66 I C 0.271 176.415 176.117 0.045 0.000 1.032 66 I CA -0.131 61.217 61.300 0.079 0.000 1.073 66 I CB 1.480 39.552 38.000 0.119 0.000 1.251 66 I HN 0.773 nan 8.210 nan 0.000 0.426 67 G N 6.130 114.895 108.800 -0.058 0.000 2.749 67 G HA2 0.699 4.658 3.960 -0.002 0.000 0.300 67 G HA3 0.699 4.658 3.960 -0.002 0.000 0.300 67 G C -3.307 171.443 174.900 -0.250 0.000 1.352 67 G CA -0.981 44.020 45.100 -0.164 0.000 0.789 67 G HN 0.278 nan 8.290 nan 0.000 0.509 68 P HA 0.299 nan 4.420 nan 0.000 0.271 68 P C 0.156 177.420 177.300 -0.060 0.000 1.218 68 P CA -0.167 62.829 63.100 -0.173 0.000 0.780 68 P CB 1.189 32.825 31.700 -0.107 0.000 0.901 69 S N 1.137 116.824 115.700 -0.021 0.000 2.552 69 S HA 0.033 4.502 4.470 -0.002 0.000 0.289 69 S C 0.823 175.472 174.600 0.081 0.000 1.304 69 S CA 0.393 58.629 58.200 0.061 0.000 1.063 69 S CB -0.542 62.698 63.200 0.067 0.000 0.848 69 S HN 0.423 nan 8.310 nan 0.000 0.499 70 T N 4.290 118.943 114.554 0.165 0.000 3.129 70 T HA 0.173 4.522 4.350 -0.002 0.000 0.267 70 T C -0.473 174.275 174.700 0.081 0.000 1.018 70 T CA -0.120 62.060 62.100 0.133 0.000 0.903 70 T CB -0.226 68.742 68.868 0.167 0.000 1.067 70 T HN 0.682 nan 8.240 nan 0.000 0.549 71 H N 0.793 119.814 119.070 -0.082 0.000 2.782 71 H HA 0.305 4.860 4.556 -0.002 0.000 0.347 71 H C -2.494 172.770 175.328 -0.106 0.000 1.038 71 H CA -2.071 53.846 56.048 -0.217 0.000 1.255 71 H CB 2.683 32.096 29.762 -0.581 0.000 1.623 71 H HN -0.206 nan 8.280 nan 0.000 0.525 72 P HA -0.156 nan 4.420 nan 0.000 0.218 72 P C 0.256 177.636 177.300 0.133 0.000 1.150 72 P CA 1.493 64.596 63.100 0.005 0.000 0.841 72 P CB 0.430 32.063 31.700 -0.110 0.000 0.784 73 D N -2.279 118.313 120.400 0.320 0.000 2.431 73 D HA 0.256 4.895 4.640 -0.002 0.000 0.213 73 D C 0.476 176.829 176.300 0.088 0.000 1.130 73 D CA 0.038 54.147 54.000 0.182 0.000 0.834 73 D CB 0.382 41.302 40.800 0.200 0.000 0.985 73 D HN 0.085 nan 8.370 nan 0.000 0.504 74 A N 0.463 123.333 122.820 0.084 0.000 2.324 74 A HA 0.344 4.662 4.320 -0.002 0.000 0.330 74 A C 0.673 178.287 177.584 0.051 0.000 1.165 74 A CA -0.543 51.503 52.037 0.015 0.000 0.813 74 A CB 1.511 20.511 19.000 0.001 0.000 1.197 74 A HN -0.216 nan 8.150 nan 0.000 0.484 75 D N 0.207 120.633 120.400 0.042 0.000 2.213 75 D HA 0.106 4.744 4.640 -0.002 0.000 0.205 75 D C 0.025 176.353 176.300 0.047 0.000 0.961 75 D CA 1.502 55.535 54.000 0.055 0.000 0.853 75 D CB 0.570 41.409 40.800 0.066 0.000 0.967 75 D HN 0.216 nan 8.370 nan 0.000 0.496 76 V N 0.562 120.504 119.914 0.048 0.000 3.012 76 V HA 0.146 4.265 4.120 -0.002 0.000 0.307 76 V C -1.442 174.692 176.094 0.067 0.000 1.166 76 V CA -0.874 61.443 62.300 0.029 0.000 0.974 76 V CB 2.877 34.737 31.823 0.062 0.000 1.040 76 V HN -0.211 nan 8.190 nan 0.000 0.428 77 D N 2.213 122.637 120.400 0.040 0.000 2.210 77 D HA 0.495 5.133 4.640 -0.002 0.000 0.249 77 D C -1.287 175.057 176.300 0.073 0.000 1.062 77 D CA 0.375 54.396 54.000 0.036 0.000 0.891 77 D CB 1.315 42.119 40.800 0.006 0.000 1.186 77 D HN 0.481 nan 8.370 nan 0.000 0.432 78 Y N 0.849 121.081 120.300 -0.114 0.000 2.331 78 Y HA 0.405 4.953 4.550 -0.002 0.000 0.326 78 Y C -1.309 174.543 175.900 -0.081 0.000 1.020 78 Y CA -0.691 57.361 58.100 -0.080 0.000 1.136 78 Y CB 1.224 39.658 38.460 -0.044 0.000 1.157 78 Y HN 0.169 nan 8.280 nan 0.000 0.444 79 T N 7.834 122.176 114.554 -0.352 0.000 2.767 79 T HA 0.360 4.709 4.350 -0.002 0.000 0.284 79 T C -1.075 173.399 174.700 -0.377 0.000 0.973 79 T CA -0.268 61.614 62.100 -0.364 0.000 0.996 79 T CB 0.467 69.262 68.868 -0.122 0.000 0.927 79 T HN 0.526 nan 8.240 nan 0.000 0.456 80 F N 2.631 122.267 119.950 -0.524 0.000 2.399 80 F HA 0.728 5.253 4.527 -0.002 0.000 0.328 80 F C -0.333 175.343 175.800 -0.208 0.000 1.084 80 F CA -0.987 56.824 58.000 -0.316 0.000 1.053 80 F CB 0.741 39.582 39.000 -0.266 0.000 1.209 80 F HN 0.652 nan 8.300 nan 0.000 0.502 81 A N 4.199 126.101 122.820 -1.529 0.000 2.517 81 A HA 0.491 4.810 4.320 -0.002 0.000 0.297 81 A C -1.682 175.005 177.584 -1.495 0.000 1.050 81 A CA -0.703 50.457 52.037 -1.462 0.000 0.694 81 A CB 1.395 19.661 19.000 -1.224 0.000 1.277 81 A HN 0.659 nan 8.150 nan 0.000 0.400 82 Q N 1.642 120.852 119.800 -0.985 0.000 2.361 82 Q HA 0.504 4.843 4.340 -0.002 0.000 0.250 82 Q C -0.803 174.922 176.000 -0.459 0.000 1.023 82 Q CA -0.019 55.495 55.803 -0.482 0.000 0.915 82 Q CB 0.784 29.450 28.738 -0.120 0.000 1.238 82 Q HN 0.587 nan 8.270 nan 0.000 0.451 83 V N 3.587 123.201 119.914 -0.500 0.000 2.555 83 V HA 0.200 4.319 4.120 -0.002 0.000 0.286 83 V C 0.359 176.287 176.094 -0.277 0.000 1.044 83 V CA -0.351 61.629 62.300 -0.534 0.000 1.026 83 V CB 1.279 32.526 31.823 -0.960 0.000 0.981 83 V HN 0.847 nan 8.190 nan 0.000 0.480 84 S N 4.166 119.731 115.700 -0.225 0.000 2.548 84 S HA 0.320 4.789 4.470 -0.002 0.000 0.277 84 S C 0.965 175.516 174.600 -0.082 0.000 1.315 84 S CA -0.486 57.638 58.200 -0.127 0.000 1.050 84 S CB 0.442 63.573 63.200 -0.115 0.000 0.918 84 S HN 0.516 nan 8.310 nan 0.000 0.497 85 I N 3.731 124.277 120.570 -0.040 0.000 2.406 85 I HA -0.037 4.132 4.170 -0.002 0.000 0.249 85 I C 2.393 178.501 176.117 -0.017 0.000 1.122 85 I CA 0.954 62.248 61.300 -0.010 0.000 1.431 85 I CB -0.094 37.910 38.000 0.007 0.000 1.087 85 I HN 0.665 nan 8.210 nan 0.000 0.424 86 T N -1.713 112.825 114.554 -0.027 0.000 2.969 86 T HA 0.081 4.430 4.350 -0.002 0.000 0.250 86 T C -0.043 174.634 174.700 -0.038 0.000 1.021 86 T CA 0.078 62.163 62.100 -0.025 0.000 1.003 86 T CB 0.155 69.012 68.868 -0.017 0.000 1.040 86 T HN 0.141 nan 8.240 nan 0.000 0.492 87 D N -0.506 119.862 120.400 -0.054 0.000 2.477 87 D HA 0.625 5.263 4.640 -0.002 0.000 0.234 87 D C -0.538 175.707 176.300 -0.092 0.000 1.048 87 D CA -0.612 53.346 54.000 -0.070 0.000 0.959 87 D CB 1.575 42.335 40.800 -0.067 0.000 1.408 87 D HN 0.025 nan 8.370 nan 0.000 0.496 88 A N 1.507 124.262 122.820 -0.109 0.000 3.051 88 A HA 0.462 4.781 4.320 -0.002 0.000 0.257 88 A C -0.690 176.816 177.584 -0.129 0.000 1.785 88 A CA -0.103 51.861 52.037 -0.123 0.000 1.420 88 A CB -0.745 18.169 19.000 -0.143 0.000 1.063 88 A HN 0.256 nan 8.150 nan 0.000 0.630 89 V N 0.858 120.691 119.914 -0.136 0.000 2.638 89 V HA 0.326 4.445 4.120 -0.002 0.000 0.306 89 V C -0.522 175.447 176.094 -0.208 0.000 1.052 89 V CA -0.549 61.666 62.300 -0.142 0.000 0.885 89 V CB 2.182 33.937 31.823 -0.114 0.000 0.999 89 V HN 0.202 nan 8.190 nan 0.000 0.424 90 V N 3.408 123.184 119.914 -0.230 0.000 2.313 90 V HA 0.380 4.499 4.120 -0.002 0.000 0.278 90 V C -0.520 175.307 176.094 -0.445 0.000 1.017 90 V CA -0.431 61.627 62.300 -0.404 0.000 0.823 90 V CB 1.563 33.128 31.823 -0.429 0.000 1.010 90 V HN 0.888 nan 8.190 nan 0.000 0.443 91 D N 3.787 123.912 120.400 -0.458 0.000 2.428 91 D HA 0.236 4.874 4.640 -0.002 0.000 0.221 91 D C -0.016 176.081 176.300 -0.338 0.000 1.123 91 D CA -0.258 53.574 54.000 -0.281 0.000 0.869 91 D CB 0.849 41.547 40.800 -0.170 0.000 1.032 91 D HN 0.521 nan 8.370 nan 0.000 0.506 92 Y N 2.762 122.983 120.300 -0.132 0.000 2.537 92 Y HA 0.104 4.652 4.550 -0.002 0.000 0.303 92 Y C 1.610 177.492 175.900 -0.030 0.000 1.176 92 Y CA -0.551 57.478 58.100 -0.118 0.000 1.273 92 Y CB -0.119 38.268 38.460 -0.122 0.000 1.110 92 Y HN 0.294 nan 8.280 nan 0.000 0.518 93 N N 0.667 119.437 118.700 0.117 0.000 2.014 93 N HA -0.122 4.617 4.740 -0.002 0.000 0.194 93 N C 1.625 177.207 175.510 0.119 0.000 1.083 93 N CA 1.552 54.666 53.050 0.107 0.000 0.870 93 N CB -0.816 37.723 38.487 0.086 0.000 1.061 93 N HN 0.406 nan 8.380 nan 0.000 0.427 94 G N -0.933 107.954 108.800 0.145 0.000 2.666 94 G HA2 0.223 4.182 3.960 -0.002 0.000 0.207 94 G HA3 0.223 4.182 3.960 -0.002 0.000 0.207 94 G C -0.163 174.769 174.900 0.053 0.000 1.481 94 G CA 0.088 45.231 45.100 0.070 0.000 1.071 94 G HN 0.459 nan 8.290 nan 0.000 0.572 95 N N -3.041 115.598 118.700 -0.103 0.000 2.405 95 N HA 0.434 5.173 4.740 -0.002 0.000 0.285 95 N C -1.731 173.476 175.510 -0.506 0.000 1.262 95 N CA -0.553 52.338 53.050 -0.265 0.000 0.773 95 N CB 2.074 40.499 38.487 -0.102 0.000 1.490 95 N HN 0.474 nan 8.380 nan 0.000 0.486 96 C N 1.454 120.323 119.300 -0.719 0.000 2.346 96 C HA 0.677 5.136 4.460 -0.002 0.000 0.326 96 C C 1.710 176.583 174.990 -0.195 0.000 1.224 96 C CA -0.295 58.383 59.018 -0.567 0.000 1.408 96 C CB -0.361 26.840 27.740 -0.898 0.000 2.089 96 C HN 0.870 nan 8.230 nan 0.000 0.456 97 G N 4.052 112.785 108.800 -0.111 0.000 2.471 97 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.219 97 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.219 97 G C 1.359 176.322 174.900 0.105 0.000 1.125 97 G CA 0.636 45.770 45.100 0.058 0.000 0.775 97 G HN 0.723 nan 8.290 nan 0.000 0.548 98 N N 0.636 119.345 118.700 0.017 0.000 2.092 98 N HA -0.038 4.701 4.740 -0.002 0.000 0.189 98 N C 2.160 177.723 175.510 0.088 0.000 1.040 98 N CA 0.387 53.469 53.050 0.052 0.000 0.845 98 N CB -0.249 38.259 38.487 0.035 0.000 1.017 98 N HN 0.060 nan 8.380 nan 0.000 0.426 99 I N 1.385 122.003 120.570 0.080 0.000 2.335 99 I HA -0.192 3.977 4.170 -0.002 0.000 0.251 99 I C 1.972 178.151 176.117 0.104 0.000 1.129 99 I CA 1.183 62.580 61.300 0.162 0.000 1.402 99 I CB -1.459 36.676 38.000 0.225 0.000 1.069 99 I HN 0.147 nan 8.210 nan 0.000 0.424 100 S N 0.787 116.496 115.700 0.015 0.000 2.522 100 S HA 0.084 4.553 4.470 -0.002 0.000 0.227 100 S C 2.136 176.691 174.600 -0.075 0.000 0.986 100 S CA 0.536 58.618 58.200 -0.196 0.000 0.929 100 S CB -0.352 62.799 63.200 -0.082 0.000 0.769 100 S HN 0.378 nan 8.310 nan 0.000 0.529 101 A N 1.772 124.615 122.820 0.038 0.000 2.019 101 A HA 0.213 4.532 4.320 -0.002 0.000 0.219 101 A C 2.191 179.798 177.584 0.039 0.000 1.164 101 A CA 1.348 53.411 52.037 0.045 0.000 0.644 101 A CB -1.294 17.750 19.000 0.073 0.000 0.805 101 A HN 0.634 nan 8.150 nan 0.000 0.449 102 G N -1.282 107.575 108.800 0.096 0.000 2.777 102 G HA2 0.174 4.133 3.960 -0.002 0.000 0.211 102 G HA3 0.174 4.133 3.960 -0.002 0.000 0.211 102 G C 1.277 176.224 174.900 0.078 0.000 1.149 102 G CA 0.785 45.908 45.100 0.039 0.000 0.785 102 G HN 0.257 nan 8.290 nan 0.000 0.536 103 V N 1.703 121.683 119.914 0.111 0.000 2.295 103 V HA -0.098 4.021 4.120 -0.002 0.000 0.246 103 V C 3.111 179.274 176.094 0.115 0.000 1.049 103 V CA 2.164 64.515 62.300 0.084 0.000 1.024 103 V CB -0.971 30.688 31.823 -0.274 0.000 0.648 103 V HN 0.381 nan 8.190 nan 0.000 0.447 104 G N 0.586 109.408 108.800 0.038 0.000 2.480 104 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.216 104 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.216 104 G C -0.175 174.760 174.900 0.058 0.000 1.200 104 G CA 1.268 46.393 45.100 0.042 0.000 0.782 104 G HN 0.511 nan 8.290 nan 0.000 0.554 105 P HA -0.132 nan 4.420 nan 0.000 0.216 105 P C 1.625 178.933 177.300 0.013 0.000 1.153 105 P CA 0.792 63.892 63.100 -0.001 0.000 0.858 105 P CB -0.158 31.522 31.700 -0.033 0.000 0.789 106 F N 0.724 120.616 119.950 -0.096 0.000 2.095 106 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 106 F C 2.187 177.993 175.800 0.009 0.000 1.104 106 F CA 1.764 59.719 58.000 -0.075 0.000 1.232 106 F CB -0.783 38.197 39.000 -0.035 0.000 0.987 106 F HN -0.139 nan 8.300 nan 0.000 0.475 107 A N 0.318 123.307 122.820 0.281 0.000 1.972 107 A HA -0.136 4.182 4.320 -0.002 0.000 0.219 107 A C 2.207 179.815 177.584 0.041 0.000 1.169 107 A CA 1.965 54.168 52.037 0.276 0.000 0.635 107 A CB -1.081 18.099 19.000 0.300 0.000 0.810 107 A HN 0.534 nan 8.150 nan 0.000 0.446 108 I N -0.541 120.018 120.570 -0.018 0.000 2.277 108 I HA -0.136 4.033 4.170 -0.002 0.000 0.243 108 I C 1.595 177.621 176.117 -0.152 0.000 1.094 108 I CA 1.138 62.401 61.300 -0.062 0.000 1.393 108 I CB -0.351 37.626 38.000 -0.038 0.000 1.078 108 I HN 0.134 nan 8.210 nan 0.000 0.417 109 D N 0.786 121.065 120.400 -0.202 0.000 2.263 109 D HA -0.139 4.500 4.640 -0.002 0.000 0.208 109 D C 1.709 177.786 176.300 -0.371 0.000 0.971 109 D CA 0.977 54.822 54.000 -0.258 0.000 0.867 109 D CB -0.116 40.530 40.800 -0.257 0.000 0.929 109 D HN 0.316 nan 8.370 nan 0.000 0.492 110 E N -0.290 119.597 120.200 -0.522 0.000 2.474 110 E HA 0.119 4.468 4.350 -0.002 0.000 0.195 110 E C 0.093 176.290 176.600 -0.671 0.000 1.039 110 E CA -0.073 55.904 56.400 -0.705 0.000 0.881 110 E CB 0.477 29.522 29.700 -1.092 0.000 0.970 110 E HN -0.090 nan 8.360 nan 0.000 0.486 111 S N -0.107 115.361 115.700 -0.387 0.000 3.635 111 S HA -0.179 4.289 4.470 -0.002 0.000 0.328 111 S C 0.589 175.110 174.600 -0.133 0.000 1.135 111 S CA 0.347 58.414 58.200 -0.223 0.000 0.942 111 S CB -2.138 60.951 63.200 -0.184 0.000 0.930 111 S HN 0.399 nan 8.310 nan 0.000 0.512 112 F N -0.190 119.750 119.950 -0.016 0.000 2.664 112 F HA 0.190 4.716 4.527 -0.002 0.000 0.296 112 F C 0.928 176.742 175.800 0.024 0.000 1.125 112 F CA 0.149 58.162 58.000 0.021 0.000 1.444 112 F CB 0.639 39.675 39.000 0.060 0.000 1.114 112 F HN 0.161 nan 8.300 nan 0.000 0.576 113 V N 0.642 120.656 119.914 0.168 0.000 2.668 113 V HA 0.128 4.247 4.120 -0.002 0.000 0.304 113 V C -0.256 175.867 176.094 0.048 0.000 1.071 113 V CA -1.579 60.784 62.300 0.104 0.000 0.894 113 V CB 1.893 33.775 31.823 0.099 0.000 1.008 113 V HN -0.083 nan 8.190 nan 0.000 0.425 114 K N 3.266 123.689 120.400 0.038 0.000 2.484 114 K HA 0.408 4.727 4.320 -0.002 0.000 0.280 114 K C 0.336 176.940 176.600 0.006 0.000 1.013 114 K CA 0.096 56.392 56.287 0.015 0.000 1.029 114 K CB 0.696 33.206 32.500 0.017 0.000 0.902 114 K HN 0.917 nan 8.250 nan 0.000 0.481 115 A N 3.905 126.719 122.820 -0.009 0.000 2.409 115 A HA 0.329 4.647 4.320 -0.002 0.000 0.262 115 A C -0.687 176.893 177.584 -0.008 0.000 1.113 115 A CA -0.533 51.496 52.037 -0.013 0.000 0.790 115 A CB 0.623 19.607 19.000 -0.027 0.000 1.046 115 A HN 0.475 nan 8.150 nan 0.000 0.496 116 V N 3.697 123.609 119.914 -0.005 0.000 2.531 116 V HA 0.280 4.399 4.120 -0.002 0.000 0.301 116 V C -0.041 176.049 176.094 -0.006 0.000 1.034 116 V CA -0.583 61.715 62.300 -0.003 0.000 0.865 116 V CB 1.636 33.460 31.823 0.002 0.000 0.995 116 V HN 1.027 nan 8.190 nan 0.000 0.424 117 E N 5.630 125.826 120.200 -0.007 0.000 2.266 117 E HA 0.334 4.682 4.350 -0.002 0.000 0.277 117 E C -1.534 175.062 176.600 -0.006 0.000 1.018 117 E CA -1.530 54.865 56.400 -0.008 0.000 0.840 117 E CB 1.466 31.160 29.700 -0.010 0.000 1.082 117 E HN 0.540 nan 8.360 nan 0.000 0.395 118 P HA 0.062 nan 4.420 nan 0.000 0.249 118 P C -0.321 176.975 177.300 -0.006 0.000 1.229 118 P CA 0.686 63.782 63.100 -0.007 0.000 0.788 118 P CB 0.588 32.285 31.700 -0.007 0.000 1.072 119 M N -0.736 118.861 119.600 -0.005 0.000 2.322 119 M HA 0.236 4.714 4.480 -0.002 0.000 0.285 119 M C -1.381 174.920 176.300 0.001 0.000 1.119 119 M CA -0.109 55.189 55.300 -0.002 0.000 0.953 119 M CB 3.073 35.672 32.600 -0.002 0.000 1.701 119 M HN -0.378 nan 8.290 nan 0.000 0.479 120 T N 2.763 117.319 114.554 0.004 0.000 2.797 120 T HA 0.469 4.817 4.350 -0.002 0.000 0.279 120 T C -0.466 174.245 174.700 0.018 0.000 0.991 120 T CA -0.579 61.527 62.100 0.011 0.000 0.979 120 T CB 1.703 70.577 68.868 0.011 0.000 0.943 120 T HN 0.597 nan 8.240 nan 0.000 0.444 121 R N 2.584 123.100 120.500 0.026 0.000 2.265 121 R HA 0.560 4.899 4.340 -0.002 0.000 0.314 121 R C -1.288 175.044 176.300 0.053 0.000 1.053 121 R CA -0.362 55.764 56.100 0.042 0.000 0.931 121 R CB 0.414 30.742 30.300 0.046 0.000 1.024 121 R HN 0.410 nan 8.270 nan 0.000 0.457 122 V N 5.345 125.291 119.914 0.053 0.000 2.448 122 V HA 0.251 4.369 4.120 -0.002 0.000 0.295 122 V C -0.416 175.696 176.094 0.029 0.000 1.025 122 V CA -0.966 61.361 62.300 0.045 0.000 0.859 122 V CB 1.439 33.283 31.823 0.034 0.000 0.988 122 V HN 0.892 nan 8.190 nan 0.000 0.431 123 C N 7.568 126.879 119.300 0.018 0.000 2.255 123 C HA 0.653 5.112 4.460 -0.002 0.000 0.326 123 C C -0.016 174.908 174.990 -0.111 0.000 1.258 123 C CA -0.494 58.472 59.018 -0.087 0.000 1.676 123 C CB -1.241 26.485 27.740 -0.023 0.000 2.314 123 C HN 0.786 nan 8.230 nan 0.000 0.509 124 I N 6.157 126.615 120.570 -0.187 0.000 2.330 124 I HA 0.227 4.396 4.170 -0.002 0.000 0.289 124 I C -0.182 175.903 176.117 -0.053 0.000 1.001 124 I CA -0.256 60.997 61.300 -0.078 0.000 1.193 124 I CB 0.828 38.784 38.000 -0.074 0.000 1.345 124 I HN 0.686 nan 8.210 nan 0.000 0.461 125 H N 6.442 125.459 119.070 -0.089 0.000 2.761 125 H HA 0.236 4.791 4.556 -0.002 0.000 0.284 125 H C -0.343 174.988 175.328 0.005 0.000 1.105 125 H CA -0.662 55.327 56.048 -0.099 0.000 1.352 125 H CB 0.372 30.079 29.762 -0.091 0.000 1.423 125 H HN 0.511 nan 8.280 nan 0.000 0.464 126 N N 3.441 122.065 118.700 -0.126 0.000 2.420 126 N HA 0.003 4.742 4.740 -0.002 0.000 0.262 126 N C 0.783 176.030 175.510 -0.438 0.000 1.144 126 N CA 0.314 53.233 53.050 -0.218 0.000 0.952 126 N CB 0.816 39.277 38.487 -0.044 0.000 1.081 126 N HN 0.636 nan 8.380 nan 0.000 0.480 127 T N 2.639 116.904 114.554 -0.481 0.000 2.684 127 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 127 T C 1.288 175.872 174.700 -0.194 0.000 1.036 127 T CA 1.305 63.188 62.100 -0.361 0.000 1.148 127 T CB -0.221 68.478 68.868 -0.282 0.000 0.863 127 T HN 0.623 nan 8.240 nan 0.000 0.436 128 N N 0.266 118.867 118.700 -0.165 0.000 2.272 128 N HA -0.081 4.658 4.740 -0.002 0.000 0.185 128 N C 1.643 177.126 175.510 -0.046 0.000 1.014 128 N CA 1.250 54.258 53.050 -0.071 0.000 0.870 128 N CB -0.155 38.325 38.487 -0.012 0.000 0.975 128 N HN 0.315 nan 8.380 nan 0.000 0.433 129 T N -1.549 112.970 114.554 -0.058 0.000 2.964 129 T HA 0.270 4.619 4.350 -0.002 0.000 0.249 129 T C 1.247 175.960 174.700 0.021 0.000 1.000 129 T CA 0.729 62.818 62.100 -0.018 0.000 0.992 129 T CB 0.371 69.229 68.868 -0.017 0.000 1.087 129 T HN 0.419 nan 8.240 nan 0.000 0.489 130 G N 1.863 110.691 108.800 0.048 0.000 2.253 130 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.251 130 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.251 130 G C 0.215 175.235 174.900 0.201 0.000 0.998 130 G CA 0.220 45.431 45.100 0.186 0.000 0.621 130 G HN 0.411 nan 8.290 nan 0.000 0.524 131 K N 0.419 120.882 120.400 0.104 0.000 2.107 131 K HA 0.685 5.004 4.320 -0.002 0.000 0.251 131 K C 0.762 177.376 176.600 0.023 0.000 1.012 131 K CA -0.486 55.839 56.287 0.064 0.000 0.920 131 K CB 0.772 33.303 32.500 0.052 0.000 1.033 131 K HN 0.354 nan 8.250 nan 0.000 0.478 132 L N 1.842 123.009 121.223 -0.094 0.000 2.343 132 L HA 0.499 4.838 4.340 -0.002 0.000 0.275 132 L C -0.078 176.566 176.870 -0.377 0.000 1.056 132 L CA -0.858 53.806 54.840 -0.293 0.000 0.804 132 L CB 0.562 42.332 42.059 -0.481 0.000 1.203 132 L HN 0.231 nan 8.230 nan 0.000 0.440 133 L N 2.104 123.039 121.223 -0.480 0.000 2.381 133 L HA 0.492 4.831 4.340 -0.002 0.000 0.268 133 L C -1.405 175.097 176.870 -0.613 0.000 0.997 133 L CA -0.645 53.917 54.840 -0.463 0.000 0.818 133 L CB 1.927 43.819 42.059 -0.278 0.000 1.310 133 L HN 0.359 nan 8.230 nan 0.000 0.416 134 Y N 1.228 121.414 120.300 -0.190 0.000 2.345 134 Y HA 0.649 5.197 4.550 -0.002 0.000 0.331 134 Y C 0.253 176.065 175.900 -0.148 0.000 0.959 134 Y CA -0.744 57.276 58.100 -0.133 0.000 1.204 134 Y CB 1.839 40.237 38.460 -0.103 0.000 1.135 134 Y HN 0.568 nan 8.280 nan 0.000 0.477 135 A N 3.030 125.856 122.820 0.010 0.000 2.292 135 A HA 0.639 4.957 4.320 -0.002 0.000 0.319 135 A C -0.570 177.024 177.584 0.016 0.000 1.206 135 A CA -0.773 51.254 52.037 -0.017 0.000 0.835 135 A CB 0.494 19.474 19.000 -0.032 0.000 1.164 135 A HN 0.796 nan 8.150 nan 0.000 0.505 136 E N 1.404 121.608 120.200 0.006 0.000 2.073 136 E HA 0.469 4.818 4.350 -0.002 0.000 0.269 136 E C -1.142 175.459 176.600 0.003 0.000 0.917 136 E CA -0.206 56.199 56.400 0.008 0.000 0.757 136 E CB 1.621 31.323 29.700 0.003 0.000 1.111 136 E HN 0.397 nan 8.360 nan 0.000 0.410 137 V N 3.891 123.807 119.914 0.004 0.000 2.417 137 V HA 0.169 4.288 4.120 -0.002 0.000 0.291 137 V C 0.054 176.146 176.094 -0.004 0.000 1.024 137 V CA -0.939 61.361 62.300 -0.001 0.000 0.861 137 V CB 1.578 33.400 31.823 -0.001 0.000 0.985 137 V HN 0.625 nan 8.190 nan 0.000 0.436 138 E N 3.271 123.467 120.200 -0.006 0.000 2.324 138 E HA 0.348 4.697 4.350 -0.002 0.000 0.271 138 E C -0.954 175.638 176.600 -0.013 0.000 1.028 138 E CA -0.134 56.261 56.400 -0.008 0.000 0.890 138 E CB 1.580 31.275 29.700 -0.008 0.000 1.004 138 E HN 0.393 nan 8.360 nan 0.000 0.431 139 V N 3.198 123.104 119.914 -0.013 0.000 2.604 139 V HA 0.314 4.432 4.120 -0.002 0.000 0.305 139 V C -0.189 175.894 176.094 -0.018 0.000 1.043 139 V CA -0.629 61.660 62.300 -0.018 0.000 0.888 139 V CB 1.919 33.732 31.823 -0.017 0.000 0.995 139 V HN 0.687 nan 8.190 nan 0.000 0.429 140 E N 2.903 123.089 120.200 -0.023 0.000 2.278 140 E HA 0.326 4.675 4.350 -0.002 0.000 0.272 140 E C -1.408 175.177 176.600 -0.027 0.000 0.890 140 E CA -0.551 55.836 56.400 -0.022 0.000 0.770 140 E CB 1.431 31.119 29.700 -0.020 0.000 1.212 140 E HN 0.762 nan 8.360 nan 0.000 0.415 141 D N 3.549 123.934 120.400 -0.025 0.000 2.737 141 D HA -0.184 4.455 4.640 -0.002 0.000 0.238 141 D C 0.727 177.005 176.300 -0.037 0.000 1.157 141 D CA 1.719 55.702 54.000 -0.028 0.000 0.694 141 D CB -1.388 39.395 40.800 -0.028 0.000 1.021 141 D HN 0.999 nan 8.370 nan 0.000 0.420 142 G N -0.997 107.781 108.800 -0.037 0.000 2.166 142 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.260 142 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.260 142 G C 0.374 175.238 174.900 -0.059 0.000 0.986 142 G CA 1.142 46.214 45.100 -0.047 0.000 0.683 142 G HN 0.533 nan 8.290 nan 0.000 0.527 143 K N -0.461 119.907 120.400 -0.054 0.000 2.477 143 K HA 0.769 5.088 4.320 -0.002 0.000 0.255 143 K C 0.228 176.798 176.600 -0.050 0.000 0.952 143 K CA 0.128 56.377 56.287 -0.063 0.000 0.826 143 K CB 1.736 34.197 32.500 -0.065 0.000 1.331 143 K HN 0.746 nan 8.250 nan 0.000 0.437 144 A N 2.928 125.716 122.820 -0.053 0.000 2.524 144 A HA 0.112 4.430 4.320 -0.002 0.000 0.250 144 A C -0.012 177.550 177.584 -0.037 0.000 1.078 144 A CA 0.229 52.242 52.037 -0.040 0.000 0.761 144 A CB -0.030 18.945 19.000 -0.042 0.000 1.012 144 A HN 0.436 nan 8.150 nan 0.000 0.500 145 K N 1.997 122.380 120.400 -0.028 0.000 2.414 145 K HA 0.171 4.490 4.320 -0.002 0.000 0.272 145 K C 0.643 177.229 176.600 -0.023 0.000 0.993 145 K CA 0.201 56.474 56.287 -0.024 0.000 0.964 145 K CB 0.938 33.428 32.500 -0.017 0.000 0.925 145 K HN 0.471 nan 8.250 nan 0.000 0.487 146 V N 1.240 121.140 119.914 -0.022 0.000 3.013 146 V HA -0.002 4.117 4.120 -0.002 0.000 0.238 146 V C 0.489 176.575 176.094 -0.014 0.000 1.161 146 V CA 0.427 62.714 62.300 -0.020 0.000 1.170 146 V CB 0.664 32.472 31.823 -0.025 0.000 0.917 146 V HN 0.610 nan 8.190 nan 0.000 0.478 147 S N 0.031 115.723 115.700 -0.013 0.000 2.584 147 S HA 0.696 5.165 4.470 -0.002 0.000 0.273 147 S C 0.281 174.877 174.600 -0.008 0.000 1.311 147 S CA 0.391 58.585 58.200 -0.010 0.000 1.034 147 S CB 1.302 64.496 63.200 -0.010 0.000 0.939 147 S HN 0.739 nan 8.310 nan 0.000 0.513 148 G N 1.160 109.957 108.800 -0.005 0.000 2.315 148 G HA2 0.339 4.298 3.960 -0.002 0.000 0.294 148 G HA3 0.339 4.298 3.960 -0.002 0.000 0.294 148 G C -1.313 173.586 174.900 -0.001 0.000 1.300 148 G CA -0.453 44.645 45.100 -0.003 0.000 0.843 148 G HN 0.588 nan 8.290 nan 0.000 0.527 149 D N -1.610 118.790 120.400 -0.000 0.000 2.398 149 D HA 0.203 4.842 4.640 -0.002 0.000 0.210 149 D C 0.815 177.117 176.300 0.004 0.000 1.094 149 D CA -0.122 53.879 54.000 0.001 0.000 0.839 149 D CB 0.109 40.908 40.800 -0.001 0.000 0.963 149 D HN 0.501 nan 8.370 nan 0.000 0.506 150 C N 1.244 120.547 119.300 0.006 0.000 2.369 150 C HA 0.660 5.119 4.460 -0.002 0.000 0.358 150 C C -0.152 174.846 174.990 0.014 0.000 1.274 150 C CA -0.807 58.217 59.018 0.010 0.000 1.935 150 C CB -0.376 27.371 27.740 0.012 0.000 2.431 150 C HN 0.235 nan 8.230 nan 0.000 0.545 151 K N 6.267 126.677 120.400 0.018 0.000 2.274 151 K HA 0.732 5.051 4.320 -0.002 0.000 0.262 151 K C -0.618 176.001 176.600 0.032 0.000 0.961 151 K CA -0.459 55.841 56.287 0.021 0.000 0.833 151 K CB 0.706 33.217 32.500 0.018 0.000 1.102 151 K HN 0.769 nan 8.250 nan 0.000 0.436 152 I N -0.257 120.333 120.570 0.034 0.000 2.603 152 I HA 0.573 4.741 4.170 -0.002 0.000 0.300 152 I C -0.947 175.199 176.117 0.048 0.000 1.017 152 I CA -0.918 60.409 61.300 0.044 0.000 1.098 152 I CB 1.971 39.996 38.000 0.043 0.000 1.279 152 I HN 0.377 nan 8.210 nan 0.000 0.437 153 D N 3.973 124.410 120.400 0.061 0.000 2.304 153 D HA 0.466 5.105 4.640 -0.002 0.000 0.250 153 D C 0.986 177.318 176.300 0.055 0.000 1.107 153 D CA 0.941 54.981 54.000 0.066 0.000 0.885 153 D CB 1.592 42.454 40.800 0.103 0.000 1.192 153 D HN 1.060 nan 8.370 nan 0.000 0.436 154 G N 0.877 109.705 108.800 0.046 0.000 2.179 154 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.220 154 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.220 154 G C -0.125 174.796 174.900 0.034 0.000 0.990 154 G CA -0.073 45.051 45.100 0.040 0.000 0.646 154 G HN 0.489 nan 8.290 nan 0.000 0.517 155 V N 1.557 121.490 119.914 0.031 0.000 2.524 155 V HA 0.498 4.617 4.120 -0.002 0.000 0.297 155 V C -2.268 173.839 176.094 0.020 0.000 1.035 155 V CA -1.668 60.648 62.300 0.026 0.000 0.867 155 V CB 2.148 33.987 31.823 0.027 0.000 1.004 155 V HN 0.112 nan 8.190 nan 0.000 0.426 156 P HA 0.405 nan 4.420 nan 0.000 0.267 156 P C 0.633 177.938 177.300 0.009 0.000 1.205 156 P CA 1.382 64.488 63.100 0.011 0.000 0.765 156 P CB 0.647 32.352 31.700 0.009 0.000 0.828 157 G N 1.638 110.442 108.800 0.007 0.000 2.632 157 G HA2 -0.105 3.853 3.960 -0.002 0.000 0.224 157 G HA3 -0.105 3.853 3.960 -0.002 0.000 0.224 157 G C -0.708 174.197 174.900 0.007 0.000 1.341 157 G CA -0.171 44.932 45.100 0.005 0.000 0.880 157 G HN 0.724 nan 8.290 nan 0.000 0.566 158 T N -0.115 114.441 114.554 0.005 0.000 2.906 158 T HA 0.707 5.056 4.350 -0.002 0.000 0.295 158 T C -0.182 174.520 174.700 0.004 0.000 1.061 158 T CA -0.024 62.079 62.100 0.005 0.000 1.000 158 T CB 1.457 70.327 68.868 0.003 0.000 1.103 158 T HN 0.923 nan 8.240 nan 0.000 0.486 159 N N -0.098 118.605 118.700 0.005 0.000 3.039 159 N HA 0.664 5.403 4.740 -0.002 0.000 0.257 159 N C -1.450 174.061 175.510 0.002 0.000 1.497 159 N CA -0.941 52.111 53.050 0.002 0.000 0.861 159 N CB 1.295 39.784 38.487 0.003 0.000 1.479 159 N HN 0.754 nan 8.380 nan 0.000 0.547 160 A N 0.888 123.707 122.820 -0.001 0.000 2.450 160 A HA 0.461 4.780 4.320 -0.002 0.000 0.255 160 A C -2.344 175.241 177.584 0.002 0.000 1.096 160 A CA -0.728 51.308 52.037 -0.002 0.000 0.778 160 A CB -0.360 18.637 19.000 -0.006 0.000 1.031 160 A HN 0.376 nan 8.150 nan 0.000 0.494 161 P HA 0.366 nan 4.420 nan 0.000 0.282 161 P C -0.677 176.628 177.300 0.008 0.000 1.249 161 P CA -0.334 62.772 63.100 0.010 0.000 0.806 161 P CB 0.988 32.694 31.700 0.011 0.000 0.984 162 E N 1.754 121.962 120.200 0.013 0.000 2.234 162 E HA 0.414 4.762 4.350 -0.002 0.000 0.266 162 E C -1.473 175.136 176.600 0.015 0.000 0.877 162 E CA -0.904 55.502 56.400 0.010 0.000 0.758 162 E CB 1.072 30.777 29.700 0.008 0.000 1.170 162 E HN 0.192 nan 8.360 nan 0.000 0.415 163 L N 4.789 126.016 121.223 0.007 0.000 2.265 163 L HA 0.356 4.694 4.340 -0.002 0.000 0.288 163 L C -0.724 176.135 176.870 -0.019 0.000 1.058 163 L CA -0.010 54.834 54.840 0.006 0.000 0.809 163 L CB 1.171 43.232 42.059 0.003 0.000 1.179 163 L HN 0.630 nan 8.230 nan 0.000 0.429 164 M N 3.692 123.274 119.600 -0.031 0.000 2.043 164 M HA 0.260 4.738 4.480 -0.002 0.000 0.322 164 M C -0.914 175.204 176.300 -0.302 0.000 0.962 164 M CA -0.757 54.442 55.300 -0.169 0.000 0.927 164 M CB 1.188 33.724 32.600 -0.107 0.000 1.466 164 M HN 0.397 nan 8.290 nan 0.000 0.412 165 D N 2.555 122.764 120.400 -0.318 0.000 2.317 165 D HA 0.315 4.953 4.640 -0.002 0.000 0.234 165 D C -0.279 175.822 176.300 -0.333 0.000 1.112 165 D CA -0.237 53.647 54.000 -0.193 0.000 0.840 165 D CB 0.553 41.353 40.800 -0.000 0.000 1.078 165 D HN 0.374 nan 8.370 nan 0.000 0.486 166 F N 1.437 121.439 119.950 0.087 0.000 2.693 166 F HA 0.043 4.570 4.527 -0.002 0.000 0.303 166 F C 2.453 178.300 175.800 0.078 0.000 1.097 166 F CA -0.145 57.896 58.000 0.068 0.000 1.330 166 F CB -0.097 38.921 39.000 0.029 0.000 1.067 166 F HN 0.367 nan 8.300 nan 0.000 0.565 167 S N -0.705 115.109 115.700 0.189 0.000 2.440 167 S HA -0.294 4.175 4.470 -0.002 0.000 0.240 167 S C 1.539 176.226 174.600 0.145 0.000 1.014 167 S CA 1.819 60.102 58.200 0.139 0.000 0.980 167 S CB -0.483 62.763 63.200 0.076 0.000 0.775 167 S HN 0.410 nan 8.310 nan 0.000 0.499 168 D N 1.468 121.981 120.400 0.188 0.000 2.349 168 D HA 0.045 4.683 4.640 -0.002 0.000 0.224 168 D C 1.398 177.766 176.300 0.113 0.000 1.029 168 D CA 1.046 55.139 54.000 0.155 0.000 0.879 168 D CB -0.061 40.843 40.800 0.174 0.000 0.906 168 D HN 0.672 nan 8.370 nan 0.000 0.528 169 T N -2.644 111.987 114.554 0.128 0.000 3.186 169 T HA 0.474 4.823 4.350 -0.002 0.000 0.257 169 T C 0.715 175.454 174.700 0.064 0.000 1.029 169 T CA -0.401 61.756 62.100 0.094 0.000 0.916 169 T CB 0.140 69.077 68.868 0.115 0.000 1.041 169 T HN 0.078 nan 8.240 nan 0.000 0.562 170 A N 0.801 123.663 122.820 0.071 0.000 2.524 170 A HA 0.534 4.853 4.320 -0.002 0.000 0.250 170 A C 1.689 179.295 177.584 0.036 0.000 1.078 170 A CA 0.192 52.260 52.037 0.053 0.000 0.761 170 A CB -1.145 17.888 19.000 0.055 0.000 1.012 170 A HN 1.510 nan 8.150 nan 0.000 0.500 171 G N 1.232 110.047 108.800 0.025 0.000 2.258 171 G HA2 -0.056 3.902 3.960 -0.002 0.000 0.274 171 G HA3 -0.056 3.902 3.960 -0.002 0.000 0.274 171 G C 1.039 175.944 174.900 0.007 0.000 1.021 171 G CA 1.058 46.168 45.100 0.016 0.000 0.798 171 G HN 1.952 nan 8.290 nan 0.000 0.507 172 A N -0.284 122.536 122.820 -0.000 0.000 1.902 172 A HA 0.336 4.655 4.320 -0.002 0.000 0.217 172 A C 2.773 180.341 177.584 -0.026 0.000 1.181 172 A CA 2.364 54.396 52.037 -0.009 0.000 0.623 172 A CB -0.658 18.331 19.000 -0.018 0.000 0.818 172 A HN 1.738 nan 8.150 nan 0.000 0.443 173 A N -1.196 121.597 122.820 -0.045 0.000 2.067 173 A HA 0.116 4.435 4.320 -0.002 0.000 0.217 173 A C 2.126 179.695 177.584 -0.024 0.000 1.156 173 A CA 2.136 54.142 52.037 -0.052 0.000 0.683 173 A CB -0.496 18.452 19.000 -0.087 0.000 0.808 173 A HN 0.795 nan 8.150 nan 0.000 0.455 174 T N -7.063 107.483 114.554 -0.013 0.000 2.969 174 T HA 0.445 4.794 4.350 -0.002 0.000 0.258 174 T C 1.387 176.089 174.700 0.003 0.000 0.962 174 T CA 1.080 63.178 62.100 -0.003 0.000 0.903 174 T CB 0.531 69.400 68.868 0.001 0.000 1.177 174 T HN 1.616 nan 8.240 nan 0.000 0.511 175 G N 1.333 110.136 108.800 0.005 0.000 2.213 175 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.236 175 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.236 175 G C -0.134 174.775 174.900 0.014 0.000 0.991 175 G CA 0.101 45.207 45.100 0.010 0.000 0.629 175 G HN 0.735 nan 8.290 nan 0.000 0.517 176 K N -0.455 119.953 120.400 0.014 0.000 2.469 176 K HA 0.626 4.944 4.320 -0.002 0.000 0.254 176 K C 1.182 177.795 176.600 0.022 0.000 0.939 176 K CA -0.552 55.746 56.287 0.019 0.000 0.812 176 K CB 2.666 35.177 32.500 0.018 0.000 1.301 176 K HN -0.047 nan 8.250 nan 0.000 0.433 177 V N 1.593 121.523 119.914 0.027 0.000 2.295 177 V HA -0.131 3.988 4.120 -0.002 0.000 0.246 177 V C 0.742 176.860 176.094 0.039 0.000 1.049 177 V CA 1.289 63.609 62.300 0.034 0.000 1.024 177 V CB -0.226 31.618 31.823 0.034 0.000 0.648 177 V HN 0.517 nan 8.190 nan 0.000 0.447 178 L N 0.960 122.204 121.223 0.035 0.000 2.335 178 L HA 0.276 4.615 4.340 -0.002 0.000 0.268 178 L C -1.730 175.158 176.870 0.030 0.000 1.037 178 L CA -1.393 53.470 54.840 0.038 0.000 0.895 178 L CB 1.211 43.291 42.059 0.036 0.000 1.266 178 L HN 0.144 nan 8.230 nan 0.000 0.439 179 P HA -0.142 nan 4.420 nan 0.000 0.223 179 P C 1.429 178.740 177.300 0.019 0.000 1.144 179 P CA 1.074 64.186 63.100 0.020 0.000 0.783 179 P CB 0.154 31.864 31.700 0.016 0.000 0.771 180 T N -6.512 108.056 114.554 0.023 0.000 3.037 180 T HA 0.353 4.702 4.350 -0.002 0.000 0.252 180 T C 1.682 176.394 174.700 0.021 0.000 1.073 180 T CA 0.771 62.884 62.100 0.021 0.000 1.091 180 T CB -0.345 68.537 68.868 0.024 0.000 0.935 180 T HN 0.194 nan 8.240 nan 0.000 0.488 181 G N 1.624 110.438 108.800 0.023 0.000 2.258 181 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.233 181 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.233 181 G C -0.055 174.859 174.900 0.024 0.000 1.006 181 G CA -0.114 44.999 45.100 0.022 0.000 0.620 181 G HN 0.631 nan 8.290 nan 0.000 0.511 182 N N 0.555 119.272 118.700 0.028 0.000 2.405 182 N HA 0.469 5.207 4.740 -0.002 0.000 0.299 182 N C 1.576 177.109 175.510 0.039 0.000 1.075 182 N CA 0.202 53.270 53.050 0.031 0.000 0.884 182 N CB 2.152 40.658 38.487 0.031 0.000 1.194 182 N HN 0.523 nan 8.380 nan 0.000 0.491 183 V N -0.415 119.522 119.914 0.039 0.000 2.453 183 V HA 0.057 4.176 4.120 -0.002 0.000 0.247 183 V C 0.715 176.844 176.094 0.057 0.000 1.048 183 V CA 1.176 63.502 62.300 0.045 0.000 1.049 183 V CB -0.168 31.676 31.823 0.035 0.000 0.672 183 V HN 0.297 nan 8.190 nan 0.000 0.457 184 V N 1.292 121.239 119.914 0.055 0.000 2.735 184 V HA 0.600 4.719 4.120 -0.002 0.000 0.310 184 V C -1.336 174.791 176.094 0.054 0.000 1.061 184 V CA -0.648 61.691 62.300 0.065 0.000 0.913 184 V CB 1.828 33.693 31.823 0.071 0.000 1.005 184 V HN 0.416 nan 8.190 nan 0.000 0.428 185 D N 1.803 122.236 120.400 0.055 0.000 2.619 185 D HA 0.453 5.092 4.640 -0.002 0.000 0.241 185 D C -0.565 175.762 176.300 0.045 0.000 1.087 185 D CA -0.217 53.809 54.000 0.044 0.000 0.851 185 D CB 2.655 43.477 40.800 0.037 0.000 1.474 185 D HN 0.469 nan 8.370 nan 0.000 0.478 186 V N 0.415 120.352 119.914 0.037 0.000 2.408 186 V HA 0.483 4.602 4.120 -0.002 0.000 0.267 186 V C -0.114 176.000 176.094 0.032 0.000 1.047 186 V CA -0.670 61.652 62.300 0.037 0.000 0.937 186 V CB 0.718 32.561 31.823 0.032 0.000 0.999 186 V HN 0.353 nan 8.190 nan 0.000 0.472 187 L N 4.783 126.027 121.223 0.035 0.000 2.329 187 L HA 0.691 5.029 4.340 -0.002 0.000 0.279 187 L C 0.436 177.328 176.870 0.038 0.000 1.014 187 L CA 0.328 55.186 54.840 0.029 0.000 0.814 187 L CB 2.115 44.186 42.059 0.019 0.000 1.257 187 L HN 0.796 nan 8.230 nan 0.000 0.424 188 S N 2.171 117.892 115.700 0.034 0.000 2.565 188 S HA 0.676 5.145 4.470 -0.002 0.000 0.274 188 S C -0.323 174.311 174.600 0.056 0.000 1.309 188 S CA -0.388 57.836 58.200 0.041 0.000 1.043 188 S CB 1.096 64.315 63.200 0.030 0.000 0.939 188 S HN 0.778 nan 8.310 nan 0.000 0.504 189 T N 0.942 115.541 114.554 0.076 0.000 2.883 189 T HA 0.227 4.576 4.350 -0.002 0.000 0.301 189 T C 1.135 175.887 174.700 0.088 0.000 1.158 189 T CA -0.681 61.493 62.100 0.123 0.000 1.007 189 T CB 1.551 70.557 68.868 0.231 0.000 1.186 189 T HN 0.565 nan 8.240 nan 0.000 0.499 190 S N 0.640 116.393 115.700 0.090 0.000 2.571 190 S HA -0.046 4.422 4.470 -0.002 0.000 0.245 190 S C 0.943 175.523 174.600 -0.033 0.000 0.976 190 S CA 0.893 59.109 58.200 0.027 0.000 0.954 190 S CB -0.315 62.901 63.200 0.026 0.000 0.756 190 S HN 0.655 nan 8.310 nan 0.000 0.535 191 K N 0.416 120.792 120.400 -0.039 0.000 2.483 191 K HA 0.439 4.758 4.320 -0.002 0.000 0.206 191 K C 0.631 177.210 176.600 -0.035 0.000 1.086 191 K CA 0.192 56.408 56.287 -0.118 0.000 1.052 191 K CB 1.291 33.574 32.500 -0.361 0.000 0.904 191 K HN 0.439 nan 8.250 nan 0.000 0.557 192 G N 1.332 110.144 108.800 0.020 0.000 2.343 192 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.562 192 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.562 192 G C -1.796 173.140 174.900 0.060 0.000 1.269 192 G CA -1.072 44.046 45.100 0.029 0.000 1.011 192 G HN 0.020 nan 8.290 nan 0.000 0.498 193 D N -0.329 120.100 120.400 0.047 0.000 2.362 193 D HA 0.626 5.264 4.640 -0.002 0.000 0.242 193 D C 0.403 176.745 176.300 0.070 0.000 1.132 193 D CA 0.483 54.515 54.000 0.053 0.000 0.907 193 D CB 1.626 42.448 40.800 0.037 0.000 1.195 193 D HN 0.679 nan 8.370 nan 0.000 0.429 194 I N 0.198 120.810 120.570 0.072 0.000 2.752 194 I HA 0.145 4.314 4.170 -0.002 0.000 0.295 194 I C -1.236 174.922 176.117 0.068 0.000 1.219 194 I CA -0.812 60.535 61.300 0.079 0.000 1.030 194 I CB 1.911 39.971 38.000 0.100 0.000 1.259 194 I HN 0.132 nan 8.210 nan 0.000 0.423 195 D N 6.498 126.948 120.400 0.084 0.000 2.345 195 D HA 0.397 5.035 4.640 -0.002 0.000 0.247 195 D C -0.542 175.823 176.300 0.108 0.000 1.108 195 D CA 0.222 54.281 54.000 0.099 0.000 0.894 195 D CB 2.097 42.974 40.800 0.130 0.000 1.203 195 D HN 0.330 nan 8.370 nan 0.000 0.430 196 V N -1.261 118.707 119.914 0.090 0.000 2.971 196 V HA 0.624 4.742 4.120 -0.002 0.000 0.309 196 V C -0.665 175.487 176.094 0.097 0.000 1.130 196 V CA -0.763 61.588 62.300 0.085 0.000 0.964 196 V CB 2.179 34.025 31.823 0.040 0.000 1.029 196 V HN 0.407 nan 8.190 nan 0.000 0.427 197 S N 4.320 120.101 115.700 0.135 0.000 2.478 197 S HA 0.781 5.250 4.470 -0.002 0.000 0.312 197 S C -0.526 174.182 174.600 0.180 0.000 1.094 197 S CA -0.400 57.895 58.200 0.158 0.000 1.081 197 S CB 1.186 64.496 63.200 0.183 0.000 1.007 197 S HN 0.722 nan 8.310 nan 0.000 0.475 198 I N 3.273 123.915 120.570 0.121 0.000 2.382 198 I HA 0.456 4.624 4.170 -0.002 0.000 0.286 198 I C -0.829 175.356 176.117 0.113 0.000 1.002 198 I CA -0.673 60.676 61.300 0.082 0.000 1.135 198 I CB 1.447 39.466 38.000 0.033 0.000 1.288 198 I HN 0.262 nan 8.210 nan 0.000 0.448 199 V N 4.196 124.205 119.914 0.159 0.000 2.680 199 V HA 0.401 4.520 4.120 -0.002 0.000 0.309 199 V C -0.742 175.413 176.094 0.101 0.000 1.052 199 V CA -0.559 61.833 62.300 0.153 0.000 0.908 199 V CB 2.261 34.220 31.823 0.226 0.000 1.001 199 V HN 0.633 nan 8.190 nan 0.000 0.431 200 D N 2.911 123.350 120.400 0.065 0.000 2.434 200 D HA 0.481 5.120 4.640 -0.002 0.000 0.275 200 D C -1.137 175.181 176.300 0.029 0.000 1.172 200 D CA -0.024 53.994 54.000 0.030 0.000 0.916 200 D CB 1.032 41.839 40.800 0.011 0.000 1.041 200 D HN 0.270 nan 8.370 nan 0.000 0.501 201 V N 2.351 122.287 119.914 0.036 0.000 2.483 201 V HA 0.691 4.810 4.120 -0.002 0.000 0.297 201 V C 1.173 177.265 176.094 -0.003 0.000 1.027 201 V CA -0.136 62.186 62.300 0.036 0.000 0.855 201 V CB 0.741 32.603 31.823 0.064 0.000 0.995 201 V HN 0.621 nan 8.190 nan 0.000 0.424 202 A N 4.474 127.281 122.820 -0.021 0.000 2.066 202 A HA -0.228 4.090 4.320 -0.002 0.000 0.231 202 A C 0.577 178.046 177.584 -0.191 0.000 0.465 202 A CA 2.168 54.139 52.037 -0.110 0.000 1.110 202 A CB -1.438 17.433 19.000 -0.215 0.000 1.434 202 A HN 0.838 nan 8.150 nan 0.000 0.706 203 N N -1.261 117.335 118.700 -0.173 0.000 2.636 203 N HA 0.541 5.279 4.740 -0.002 0.000 0.261 203 N C -3.532 171.912 175.510 -0.109 0.000 1.195 203 N CA -0.825 52.070 53.050 -0.258 0.000 0.902 203 N CB 1.945 40.186 38.487 -0.411 0.000 1.627 203 N HN 0.139 nan 8.380 nan 0.000 0.491 204 P HA 0.333 nan 4.420 nan 0.000 0.276 204 P C -0.557 176.720 177.300 -0.037 0.000 1.235 204 P CA -0.196 62.887 63.100 -0.028 0.000 0.772 204 P CB 0.411 32.101 31.700 -0.016 0.000 0.871 205 C N 3.778 123.015 119.300 -0.105 0.000 2.561 205 C HA 0.599 5.058 4.460 -0.002 0.000 0.319 205 C C 0.267 174.938 174.990 -0.532 0.000 1.198 205 C CA -0.561 58.235 59.018 -0.371 0.000 1.665 205 C CB 0.949 28.327 27.740 -0.603 0.000 2.258 205 C HN 0.460 nan 8.230 nan 0.000 0.493 206 I N 1.643 121.849 120.570 -0.606 0.000 2.412 206 I HA 0.522 4.690 4.170 -0.002 0.000 0.296 206 I C -0.778 174.954 176.117 -0.642 0.000 0.987 206 I CA -0.005 61.037 61.300 -0.429 0.000 1.180 206 I CB 0.818 38.693 38.000 -0.209 0.000 1.340 206 I HN 0.473 nan 8.210 nan 0.000 0.455 207 F N 4.970 124.925 119.950 0.008 0.000 2.520 207 F HA 0.691 5.217 4.527 -0.002 0.000 0.322 207 F C -0.261 175.543 175.800 0.007 0.000 1.103 207 F CA -0.971 57.032 58.000 0.005 0.000 0.926 207 F CB 2.010 41.003 39.000 -0.012 0.000 1.154 207 F HN 0.016 nan 8.300 nan 0.000 0.453 208 V N 2.625 122.663 119.914 0.207 0.000 2.760 208 V HA 0.268 4.387 4.120 -0.002 0.000 0.309 208 V C -0.411 175.774 176.094 0.151 0.000 1.077 208 V CA -0.884 61.509 62.300 0.155 0.000 0.910 208 V CB 1.928 33.825 31.823 0.122 0.000 1.008 208 V HN 0.646 nan 8.190 nan 0.000 0.424 209 H N 3.311 122.462 119.070 0.135 0.000 3.070 209 H HA 0.061 4.615 4.556 -0.002 0.000 0.313 209 H C 1.232 176.639 175.328 0.133 0.000 0.997 209 H CA 0.648 56.770 56.048 0.123 0.000 1.438 209 H CB 1.453 31.264 29.762 0.082 0.000 1.455 209 H HN 0.862 nan 8.280 nan 0.000 0.575 210 A N 4.627 127.614 122.820 0.278 0.000 1.978 210 A HA -0.202 4.116 4.320 -0.002 0.000 0.220 210 A C 2.364 180.007 177.584 0.099 0.000 1.170 210 A CA 1.671 53.848 52.037 0.233 0.000 0.636 210 A CB -0.313 18.898 19.000 0.351 0.000 0.810 210 A HN 0.753 nan 8.150 nan 0.000 0.448 211 K N -0.311 120.172 120.400 0.139 0.000 2.063 211 K HA -0.203 4.115 4.320 -0.002 0.000 0.208 211 K C 0.828 177.460 176.600 0.053 0.000 1.048 211 K CA 1.722 58.055 56.287 0.077 0.000 0.928 211 K CB -0.235 32.305 32.500 0.067 0.000 0.713 211 K HN 0.347 nan 8.250 nan 0.000 0.442 212 D N 0.385 120.839 120.400 0.089 0.000 2.378 212 D HA -0.084 4.554 4.640 -0.002 0.000 0.222 212 D C 1.082 177.439 176.300 0.095 0.000 0.980 212 D CA 0.834 54.884 54.000 0.083 0.000 0.907 212 D CB 0.412 41.280 40.800 0.114 0.000 0.899 212 D HN 0.244 nan 8.370 nan 0.000 0.527 213 V N -2.623 117.314 119.914 0.039 0.000 3.085 213 V HA 0.261 4.380 4.120 -0.002 0.000 0.345 213 V C 0.044 176.109 176.094 -0.048 0.000 1.397 213 V CA -0.666 61.650 62.300 0.027 0.000 1.165 213 V CB -0.421 31.344 31.823 -0.097 0.000 1.153 213 V HN -0.076 nan 8.190 nan 0.000 0.495 214 N N 0.564 119.247 118.700 -0.028 0.000 2.754 214 N HA -0.135 4.604 4.740 -0.002 0.000 0.248 214 N C -0.174 175.303 175.510 -0.054 0.000 1.093 214 N CA 1.156 54.185 53.050 -0.034 0.000 0.699 214 N CB -0.900 37.566 38.487 -0.036 0.000 1.016 214 N HN 0.508 nan 8.380 nan 0.000 0.552 215 M N -0.572 118.985 119.600 -0.072 0.000 2.598 215 M HA 0.300 4.779 4.480 -0.002 0.000 0.317 215 M C 1.965 178.285 176.300 0.033 0.000 1.179 215 M CA -0.475 54.792 55.300 -0.055 0.000 0.936 215 M CB 1.192 33.674 32.600 -0.197 0.000 1.713 215 M HN 0.121 nan 8.290 nan 0.000 0.460 216 T N -2.548 112.044 114.554 0.063 0.000 2.985 216 T HA 0.214 4.563 4.350 -0.002 0.000 0.266 216 T C 1.229 175.998 174.700 0.114 0.000 1.076 216 T CA 1.043 63.191 62.100 0.079 0.000 1.135 216 T CB 0.009 68.918 68.868 0.068 0.000 0.890 216 T HN 1.042 nan 8.240 nan 0.000 0.480 217 G N 0.944 109.846 108.800 0.171 0.000 2.184 217 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.206 217 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.206 217 G C 0.718 175.653 174.900 0.057 0.000 0.995 217 G CA 0.538 45.764 45.100 0.210 0.000 0.651 217 G HN 1.159 nan 8.290 nan 0.000 0.511 218 T N -1.491 113.089 114.554 0.044 0.000 3.288 218 T HA 0.586 4.934 4.350 -0.002 0.000 0.293 218 T C 0.450 175.171 174.700 0.034 0.000 1.008 218 T CA 0.477 62.546 62.100 -0.052 0.000 0.929 218 T CB 1.105 69.992 68.868 0.032 0.000 1.152 218 T HN 0.287 nan 8.240 nan 0.000 0.517 219 E N 1.562 121.807 120.200 0.075 0.000 3.218 219 E HA 0.611 4.959 4.350 -0.002 0.000 0.265 219 E C -0.086 176.562 176.600 0.081 0.000 1.393 219 E CA -0.307 56.151 56.400 0.097 0.000 1.160 219 E CB 0.271 30.042 29.700 0.119 0.000 1.272 219 E HN 0.158 nan 8.360 nan 0.000 0.720 220 T N 0.739 115.335 114.554 0.070 0.000 2.893 220 T HA 0.270 4.618 4.350 -0.002 0.000 0.291 220 T C -2.162 172.516 174.700 -0.037 0.000 1.028 220 T CA -1.560 60.562 62.100 0.037 0.000 0.995 220 T CB 1.539 70.463 68.868 0.094 0.000 1.051 220 T HN 0.178 nan 8.240 nan 0.000 0.470 221 P HA -0.080 nan 4.420 nan 0.000 0.221 221 P C 0.474 177.716 177.300 -0.096 0.000 1.141 221 P CA 1.148 64.116 63.100 -0.220 0.000 0.794 221 P CB 0.285 31.661 31.700 -0.541 0.000 0.764 222 D N -1.724 118.654 120.400 -0.037 0.000 2.162 222 D HA -0.082 4.557 4.640 -0.002 0.000 0.205 222 D C 1.837 178.148 176.300 0.019 0.000 0.964 222 D CA 0.647 54.653 54.000 0.010 0.000 0.847 222 D CB -0.143 40.684 40.800 0.044 0.000 0.988 222 D HN -0.129 nan 8.370 nan 0.000 0.480 223 V N 0.659 120.590 119.914 0.028 0.000 2.270 223 V HA -0.199 3.919 4.120 -0.002 0.000 0.245 223 V C 2.291 178.407 176.094 0.038 0.000 1.043 223 V CA 1.238 63.560 62.300 0.037 0.000 1.014 223 V CB -0.460 31.393 31.823 0.051 0.000 0.645 223 V HN 0.231 nan 8.190 nan 0.000 0.447 224 I N 0.743 121.343 120.570 0.049 0.000 2.113 224 I HA -0.223 3.946 4.170 -0.002 0.000 0.238 224 I C 2.325 178.470 176.117 0.047 0.000 1.070 224 I CA 1.638 62.983 61.300 0.074 0.000 1.332 224 I CB -0.538 37.543 38.000 0.135 0.000 1.044 224 I HN 0.324 nan 8.210 nan 0.000 0.402 225 N N 1.133 119.848 118.700 0.026 0.000 2.443 225 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 225 N C 1.751 177.269 175.510 0.013 0.000 1.037 225 N CA 1.214 54.273 53.050 0.014 0.000 0.896 225 N CB -0.622 37.864 38.487 -0.003 0.000 0.959 225 N HN 0.474 nan 8.380 nan 0.000 0.442 226 G N 1.484 110.293 108.800 0.016 0.000 2.433 226 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.216 226 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.216 226 G C 0.634 175.540 174.900 0.011 0.000 1.186 226 G CA 0.345 45.453 45.100 0.014 0.000 0.779 226 G HN 0.461 nan 8.290 nan 0.000 0.543 227 N N 0.902 119.609 118.700 0.011 0.000 2.420 227 N HA 0.434 5.172 4.740 -0.002 0.000 0.249 227 N C 0.862 176.375 175.510 0.006 0.000 1.033 227 N CA 0.212 53.265 53.050 0.005 0.000 0.944 227 N CB 1.799 40.286 38.487 0.000 0.000 1.113 227 N HN 0.071 nan 8.380 nan 0.000 0.502 228 A N 2.808 125.630 122.820 0.004 0.000 2.172 228 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 228 A C 1.197 178.787 177.584 0.010 0.000 1.154 228 A CA 0.988 53.028 52.037 0.006 0.000 0.701 228 A CB -0.242 18.758 19.000 0.002 0.000 0.789 228 A HN 0.695 nan 8.150 nan 0.000 0.465 229 D N -0.487 119.916 120.400 0.004 0.000 2.103 229 D HA -0.100 4.538 4.640 -0.002 0.000 0.199 229 D C 1.787 178.110 176.300 0.038 0.000 0.978 229 D CA 1.116 55.118 54.000 0.004 0.000 0.829 229 D CB -0.224 40.562 40.800 -0.024 0.000 0.981 229 D HN 0.379 nan 8.370 nan 0.000 0.464 230 L N 0.349 121.589 121.223 0.028 0.000 2.017 230 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 230 L C 1.890 178.791 176.870 0.052 0.000 1.073 230 L CA 1.438 56.303 54.840 0.041 0.000 0.745 230 L CB -0.360 41.687 42.059 -0.020 0.000 0.894 230 L HN 0.067 nan 8.230 nan 0.000 0.432 231 L N -0.449 120.796 121.223 0.036 0.000 1.989 231 L HA -0.225 4.114 4.340 -0.002 0.000 0.211 231 L C 2.752 179.640 176.870 0.031 0.000 1.071 231 L CA 1.429 56.287 54.840 0.030 0.000 0.749 231 L CB -1.135 40.935 42.059 0.017 0.000 0.890 231 L HN 0.426 nan 8.230 nan 0.000 0.431 232 A N -0.769 122.076 122.820 0.042 0.000 1.908 232 A HA -0.301 4.017 4.320 -0.002 0.000 0.218 232 A C 2.193 179.840 177.584 0.106 0.000 1.181 232 A CA 1.817 53.885 52.037 0.051 0.000 0.627 232 A CB -0.916 18.110 19.000 0.043 0.000 0.818 232 A HN 0.497 nan 8.150 nan 0.000 0.445 233 Y N 0.134 120.416 120.300 -0.031 0.000 2.314 233 Y HA 0.017 4.565 4.550 -0.002 0.000 0.293 233 Y C 1.827 177.711 175.900 -0.027 0.000 1.129 233 Y CA 1.106 59.187 58.100 -0.031 0.000 1.201 233 Y CB -0.327 38.108 38.460 -0.042 0.000 0.999 233 Y HN 0.217 nan 8.280 nan 0.000 0.541 234 L N -0.403 120.778 121.223 -0.070 0.000 2.156 234 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 234 L C 2.428 179.228 176.870 -0.117 0.000 1.095 234 L CA 1.217 55.967 54.840 -0.151 0.000 0.770 234 L CB -0.393 41.638 42.059 -0.046 0.000 0.914 234 L HN 0.014 nan 8.230 nan 0.000 0.439 235 E N 0.388 120.551 120.200 -0.063 0.000 2.106 235 E HA -0.241 4.108 4.350 -0.002 0.000 0.192 235 E C 1.912 178.478 176.600 -0.057 0.000 0.984 235 E CA 1.074 57.439 56.400 -0.059 0.000 0.806 235 E CB 0.066 29.742 29.700 -0.040 0.000 0.750 235 E HN 0.442 nan 8.360 nan 0.000 0.458 236 E N 0.127 120.305 120.200 -0.037 0.000 2.033 236 E HA -0.207 4.142 4.350 -0.002 0.000 0.199 236 E C 2.211 178.770 176.600 -0.068 0.000 1.011 236 E CA 1.750 58.139 56.400 -0.018 0.000 0.815 236 E CB -0.251 29.491 29.700 0.071 0.000 0.755 236 E HN 0.272 nan 8.360 nan 0.000 0.451 237 I N 0.474 120.946 120.570 -0.163 0.000 2.163 237 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 237 I C 2.997 179.047 176.117 -0.110 0.000 1.085 237 I CA 1.285 62.482 61.300 -0.171 0.000 1.347 237 I CB -0.476 37.354 38.000 -0.284 0.000 1.044 237 I HN 0.160 nan 8.210 nan 0.000 0.408 238 R N 1.188 121.622 120.500 -0.110 0.000 2.080 238 R HA -0.213 4.126 4.340 -0.002 0.000 0.236 238 R C 2.405 178.667 176.300 -0.064 0.000 1.137 238 R CA 1.920 57.967 56.100 -0.088 0.000 0.943 238 R CB -0.351 29.893 30.300 -0.092 0.000 0.846 238 R HN 0.390 nan 8.270 nan 0.000 0.431 239 A N 1.258 124.044 122.820 -0.057 0.000 1.940 239 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 239 A C 1.972 179.539 177.584 -0.029 0.000 1.176 239 A CA 1.558 53.571 52.037 -0.040 0.000 0.631 239 A CB -0.290 18.689 19.000 -0.034 0.000 0.814 239 A HN 0.347 nan 8.150 nan 0.000 0.446 240 K N -0.914 119.467 120.400 -0.030 0.000 2.155 240 K HA -0.085 4.233 4.320 -0.002 0.000 0.203 240 K C 2.006 178.595 176.600 -0.018 0.000 1.052 240 K CA 1.296 57.572 56.287 -0.019 0.000 0.948 240 K CB -0.366 32.126 32.500 -0.014 0.000 0.728 240 K HN 0.563 nan 8.250 nan 0.000 0.448 241 C N 0.391 119.674 119.300 -0.028 0.000 2.475 241 C HA -0.072 4.387 4.460 -0.002 0.000 0.279 241 C C 2.976 177.956 174.990 -0.016 0.000 1.322 241 C CA -0.239 58.765 59.018 -0.023 0.000 1.734 241 C CB -0.822 26.896 27.740 -0.036 0.000 2.005 241 C HN 0.650 nan 8.230 nan 0.000 0.495 242 C N 0.849 120.138 119.300 -0.018 0.000 2.349 242 C HA -0.160 4.299 4.460 -0.002 0.000 0.274 242 C C 2.779 177.767 174.990 -0.003 0.000 1.178 242 C CA 2.120 61.134 59.018 -0.008 0.000 1.769 242 C CB -1.242 26.491 27.740 -0.011 0.000 2.047 242 C HN 0.492 nan 8.230 nan 0.000 0.448 243 V N 1.033 120.944 119.914 -0.006 0.000 2.252 243 V HA -0.270 3.849 4.120 -0.002 0.000 0.249 243 V C 2.595 178.689 176.094 0.000 0.000 1.056 243 V CA 2.538 64.837 62.300 -0.002 0.000 1.022 243 V CB -0.881 30.940 31.823 -0.003 0.000 0.641 243 V HN 0.622 nan 8.190 nan 0.000 0.445 244 K N 0.182 120.582 120.400 -0.000 0.000 2.152 244 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 244 K C 1.889 178.491 176.600 0.004 0.000 1.048 244 K CA 2.016 58.305 56.287 0.003 0.000 0.933 244 K CB -0.203 32.299 32.500 0.003 0.000 0.721 244 K HN 0.732 nan 8.250 nan 0.000 0.447 245 I N -4.483 116.088 120.570 0.003 0.000 3.728 245 I HA 0.262 4.431 4.170 -0.002 0.000 0.307 245 I C 0.774 176.894 176.117 0.005 0.000 1.276 245 I CA 0.613 61.916 61.300 0.005 0.000 1.285 245 I CB 0.490 38.493 38.000 0.004 0.000 1.038 245 I HN 0.230 nan 8.210 nan 0.000 0.445 246 G N 2.023 110.826 108.800 0.005 0.000 2.135 246 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.183 246 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.183 246 G C 0.319 175.223 174.900 0.006 0.000 1.004 246 G CA 0.194 45.297 45.100 0.005 0.000 0.677 246 G HN 0.381 nan 8.290 nan 0.000 0.512 247 M N -0.035 119.570 119.600 0.007 0.000 2.333 247 M HA 0.570 5.049 4.480 -0.002 0.000 0.257 247 M C 0.775 177.081 176.300 0.010 0.000 1.078 247 M CA 1.042 56.349 55.300 0.012 0.000 1.005 247 M CB 0.907 33.519 32.600 0.020 0.000 1.444 247 M HN 0.750 nan 8.290 nan 0.000 0.496 248 A N -0.617 122.206 122.820 0.005 0.000 2.606 248 A HA 0.818 5.136 4.320 -0.002 0.000 0.293 248 A C -0.095 177.490 177.584 0.001 0.000 1.082 248 A CA -0.408 51.630 52.037 0.002 0.000 0.685 248 A CB 0.726 19.725 19.000 -0.002 0.000 1.284 248 A HN 0.153 nan 8.150 nan 0.000 0.408 249 A N -0.093 122.727 122.820 0.000 0.000 2.238 249 A HA 0.563 4.882 4.320 -0.002 0.000 0.210 249 A C 0.661 178.244 177.584 -0.001 0.000 1.179 249 A CA 1.337 53.374 52.037 0.000 0.000 0.827 249 A CB 0.058 19.058 19.000 0.001 0.000 0.856 249 A HN 1.032 nan 8.150 nan 0.000 0.488 250 T N -1.042 113.510 114.554 -0.003 0.000 3.193 250 T HA 0.215 4.564 4.350 -0.002 0.000 0.332 250 T C 0.222 174.918 174.700 -0.007 0.000 1.208 250 T CA -0.546 61.551 62.100 -0.004 0.000 1.080 250 T CB 1.555 70.421 68.868 -0.004 0.000 1.180 250 T HN 0.346 nan 8.240 nan 0.000 0.469 251 E N 1.592 121.788 120.200 -0.007 0.000 2.114 251 E HA -0.251 4.098 4.350 -0.002 0.000 0.199 251 E C 1.995 178.586 176.600 -0.014 0.000 1.008 251 E CA 1.396 57.790 56.400 -0.010 0.000 0.810 251 E CB 0.121 29.817 29.700 -0.006 0.000 0.739 251 E HN 0.511 nan 8.360 nan 0.000 0.456 252 K N 1.240 121.633 120.400 -0.012 0.000 2.057 252 K HA -0.247 4.072 4.320 -0.002 0.000 0.207 252 K C 2.141 178.731 176.600 -0.017 0.000 1.049 252 K CA 1.676 57.954 56.287 -0.014 0.000 0.931 252 K CB -0.016 32.478 32.500 -0.010 0.000 0.714 252 K HN 0.103 nan 8.250 nan 0.000 0.440 253 E N 0.149 120.341 120.200 -0.014 0.000 2.046 253 E HA -0.167 4.182 4.350 -0.002 0.000 0.190 253 E C 1.904 178.493 176.600 -0.017 0.000 0.982 253 E CA 0.938 57.330 56.400 -0.013 0.000 0.800 253 E CB -0.203 29.492 29.700 -0.008 0.000 0.756 253 E HN 0.396 nan 8.360 nan 0.000 0.449 254 A N 1.196 124.006 122.820 -0.017 0.000 1.884 254 A HA -0.273 4.046 4.320 -0.002 0.000 0.219 254 A C 2.389 179.951 177.584 -0.037 0.000 1.197 254 A CA 2.742 54.766 52.037 -0.022 0.000 0.637 254 A CB -1.023 17.964 19.000 -0.021 0.000 0.827 254 A HN 0.462 nan 8.150 nan 0.000 0.450 255 S N -1.547 114.129 115.700 -0.040 0.000 2.558 255 S HA 0.088 4.557 4.470 -0.002 0.000 0.217 255 S C 1.358 175.922 174.600 -0.059 0.000 0.975 255 S CA 1.011 59.178 58.200 -0.055 0.000 0.912 255 S CB -0.020 63.151 63.200 -0.049 0.000 0.776 255 S HN 0.652 nan 8.310 nan 0.000 0.526 256 E N 0.399 120.572 120.200 -0.046 0.000 2.332 256 E HA 0.233 4.582 4.350 -0.002 0.000 0.202 256 E C 1.555 178.130 176.600 -0.042 0.000 0.877 256 E CA 0.118 56.491 56.400 -0.044 0.000 0.979 256 E CB 0.313 29.994 29.700 -0.031 0.000 0.969 256 E HN 0.373 nan 8.360 nan 0.000 0.495 257 K N -0.020 120.361 120.400 -0.032 0.000 2.374 257 K HA 0.174 4.492 4.320 -0.002 0.000 0.196 257 K C 0.717 177.305 176.600 -0.020 0.000 1.023 257 K CA 0.214 56.487 56.287 -0.022 0.000 1.103 257 K CB 0.939 33.433 32.500 -0.011 0.000 0.848 257 K HN -0.149 nan 8.250 nan 0.000 0.528 258 S N 1.138 116.816 115.700 -0.036 0.000 2.686 258 S HA 0.175 4.644 4.470 -0.002 0.000 0.223 258 S C -2.327 172.223 174.600 -0.083 0.000 0.885 258 S CA -0.812 57.371 58.200 -0.028 0.000 1.115 258 S CB 0.438 63.639 63.200 0.002 0.000 1.459 258 S HN -0.042 nan 8.310 nan 0.000 0.444 259 P HA 0.215 nan 4.420 nan 0.000 0.236 259 P C 1.187 178.271 177.300 -0.360 0.000 1.177 259 P CA 0.504 63.475 63.100 -0.215 0.000 0.773 259 P CB 0.170 31.740 31.700 -0.217 0.000 0.878 260 A N -0.908 121.653 122.820 -0.432 0.000 1.903 260 A HA 0.203 4.522 4.320 -0.002 0.000 0.213 260 A C 0.760 177.801 177.584 -0.906 0.000 1.185 260 A CA 0.740 52.288 52.037 -0.815 0.000 0.628 260 A CB -0.518 17.959 19.000 -0.873 0.000 0.830 260 A HN 0.134 nan 8.150 nan 0.000 0.446 261 F N -0.372 119.554 119.950 -0.040 0.000 2.576 261 F HA 0.481 5.007 4.527 -0.001 0.000 0.313 261 F C -2.370 173.399 175.800 -0.051 0.000 1.078 261 F CA -2.631 55.349 58.000 -0.034 0.000 0.921 261 F CB 1.919 40.909 39.000 -0.016 0.000 1.232 261 F HN -0.095 nan 8.300 nan 0.000 0.459 262 P HA 0.161 nan 4.420 nan 0.000 0.272 262 P C -0.878 176.458 177.300 0.060 0.000 1.240 262 P CA -0.092 63.090 63.100 0.137 0.000 0.791 262 P CB 0.892 32.602 31.700 0.018 0.000 0.978 263 M N 1.007 120.639 119.600 0.054 0.000 2.371 263 M HA 0.513 4.991 4.480 -0.002 0.000 0.301 263 M C 0.420 176.618 176.300 -0.169 0.000 1.173 263 M CA -0.624 54.643 55.300 -0.056 0.000 1.020 263 M CB 0.994 33.579 32.600 -0.025 0.000 1.490 263 M HN 0.254 nan 8.290 nan 0.000 0.485 264 I N 0.750 121.221 120.570 -0.164 0.000 2.533 264 I HA 0.743 4.912 4.170 -0.002 0.000 0.290 264 I C -1.538 174.497 176.117 -0.136 0.000 1.056 264 I CA -0.307 60.880 61.300 -0.188 0.000 1.057 264 I CB 1.480 39.412 38.000 -0.113 0.000 1.240 264 I HN 0.783 nan 8.210 nan 0.000 0.423 265 A N 6.800 129.534 122.820 -0.144 0.000 2.393 265 A HA 0.743 5.061 4.320 -0.002 0.000 0.306 265 A C -1.128 176.551 177.584 0.158 0.000 1.050 265 A CA -0.499 51.535 52.037 -0.005 0.000 0.724 265 A CB 0.799 19.859 19.000 0.099 0.000 1.248 265 A HN 0.666 nan 8.150 nan 0.000 0.424 266 F N 1.497 121.491 119.950 0.073 0.000 2.422 266 F HA 0.778 5.304 4.527 -0.002 0.000 0.333 266 F C -0.078 175.765 175.800 0.071 0.000 1.095 266 F CA -1.092 56.951 58.000 0.071 0.000 1.038 266 F CB 1.299 40.326 39.000 0.045 0.000 1.156 266 F HN 0.499 nan 8.300 nan 0.000 0.483 267 V N -0.089 119.943 119.914 0.196 0.000 2.925 267 V HA 0.961 5.079 4.120 -0.002 0.000 0.311 267 V C -0.596 175.534 176.094 0.059 0.000 1.104 267 V CA -0.356 61.977 62.300 0.054 0.000 0.954 267 V CB 1.268 33.089 31.823 -0.004 0.000 1.022 267 V HN 1.196 nan 8.190 nan 0.000 0.427 268 T N -0.150 114.419 114.554 0.026 0.000 2.841 268 T HA 0.598 4.947 4.350 -0.002 0.000 0.296 268 T C -0.393 174.316 174.700 0.016 0.000 1.166 268 T CA -0.887 61.240 62.100 0.045 0.000 1.007 268 T CB 1.660 70.571 68.868 0.071 0.000 1.253 268 T HN 1.275 nan 8.240 nan 0.000 0.511 269 K N -0.047 120.375 120.400 0.037 0.000 2.455 269 K HA 0.259 4.577 4.320 -0.002 0.000 0.269 269 K C -2.653 173.966 176.600 0.032 0.000 0.972 269 K CA -1.020 55.285 56.287 0.030 0.000 0.938 269 K CB -1.024 31.502 32.500 0.043 0.000 0.931 269 K HN 0.202 nan 8.250 nan 0.000 0.507 270 P HA -0.060 nan 4.420 nan 0.000 0.261 270 P C -1.041 176.301 177.300 0.070 0.000 1.173 270 P CA 0.658 63.789 63.100 0.052 0.000 0.760 270 P CB 0.464 32.186 31.700 0.037 0.000 0.783 271 E N 1.302 121.570 120.200 0.114 0.000 2.430 271 E HA 0.218 4.567 4.350 -0.002 0.000 0.279 271 E C -1.140 175.570 176.600 0.184 0.000 1.003 271 E CA -0.828 55.648 56.400 0.126 0.000 0.801 271 E CB 1.478 31.251 29.700 0.122 0.000 1.313 271 E HN 0.349 nan 8.360 nan 0.000 0.459 272 D N 1.002 121.477 120.400 0.126 0.000 2.372 272 D HA 0.287 4.926 4.640 -0.002 0.000 0.243 272 D C -0.701 175.725 176.300 0.211 0.000 1.121 272 D CA 0.795 54.846 54.000 0.085 0.000 0.898 272 D CB 0.431 41.251 40.800 0.033 0.000 1.202 272 D HN 0.353 nan 8.370 nan 0.000 0.428 273 Y N -2.686 117.621 120.300 0.013 0.000 2.741 273 Y HA 0.491 5.040 4.550 -0.002 0.000 0.339 273 Y C -1.622 174.292 175.900 0.024 0.000 1.226 273 Y CA -1.328 56.787 58.100 0.024 0.000 1.072 273 Y CB 0.482 38.959 38.460 0.029 0.000 1.331 273 Y HN 0.077 nan 8.280 nan 0.000 0.453 274 V N 2.354 122.386 119.914 0.195 0.000 2.465 274 V HA 0.215 4.334 4.120 -0.002 0.000 0.279 274 V C -0.414 175.787 176.094 0.179 0.000 1.045 274 V CA -0.371 61.986 62.300 0.097 0.000 0.938 274 V CB 1.259 33.148 31.823 0.110 0.000 0.986 274 V HN 0.781 nan 8.190 nan 0.000 0.467 275 D N 3.677 124.108 120.400 0.052 0.000 2.343 275 D HA 0.048 4.687 4.640 -0.002 0.000 0.255 275 D C 0.862 177.237 176.300 0.125 0.000 1.187 275 D CA -0.432 53.630 54.000 0.104 0.000 0.875 275 D CB 1.014 41.792 40.800 -0.037 0.000 1.136 275 D HN 0.414 nan 8.370 nan 0.000 0.469 276 F N 2.797 122.791 119.950 0.073 0.000 2.186 276 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 276 F C 1.986 177.812 175.800 0.043 0.000 1.090 276 F CA 1.181 59.218 58.000 0.061 0.000 1.307 276 F CB -1.129 37.914 39.000 0.072 0.000 1.019 276 F HN 0.307 nan 8.300 nan 0.000 0.489 277 S N -0.335 114.747 115.700 -1.030 0.000 2.387 277 S HA -0.008 4.461 4.470 -0.002 0.000 0.226 277 S C 0.969 175.378 174.600 -0.318 0.000 1.026 277 S CA 0.608 58.335 58.200 -0.789 0.000 0.972 277 S CB -1.381 61.347 63.200 -0.787 0.000 0.814 277 S HN 0.591 nan 8.310 nan 0.000 0.477 278 T N -1.325 113.099 114.554 -0.216 0.000 2.864 278 T HA 0.659 5.008 4.350 -0.002 0.000 0.299 278 T C 0.773 175.428 174.700 -0.074 0.000 1.011 278 T CA -0.326 61.704 62.100 -0.117 0.000 0.975 278 T CB 1.207 70.018 68.868 -0.096 0.000 0.962 278 T HN 0.191 nan 8.240 nan 0.000 0.448 279 G N 3.159 111.933 108.800 -0.043 0.000 2.818 279 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.203 279 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.203 279 G C 0.610 175.499 174.900 -0.019 0.000 1.172 279 G CA -0.131 44.961 45.100 -0.012 0.000 0.828 279 G HN 0.648 nan 8.290 nan 0.000 0.526 280 N N -0.183 118.491 118.700 -0.043 0.000 2.285 280 N HA 0.300 5.039 4.740 -0.002 0.000 0.262 280 N C 0.057 175.521 175.510 -0.077 0.000 1.299 280 N CA 0.400 53.415 53.050 -0.058 0.000 0.930 280 N CB 0.360 38.804 38.487 -0.073 0.000 1.157 280 N HN -0.064 nan 8.380 nan 0.000 0.532 281 T N 0.558 115.051 114.554 -0.101 0.000 2.879 281 T HA 0.509 4.857 4.350 -0.002 0.000 0.290 281 T C -0.150 174.428 174.700 -0.203 0.000 0.993 281 T CA -0.415 61.601 62.100 -0.141 0.000 0.975 281 T CB 0.571 69.389 68.868 -0.084 0.000 0.981 281 T HN 0.202 nan 8.240 nan 0.000 0.439 282 I N 2.903 123.255 120.570 -0.364 0.000 2.297 282 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 282 I C 0.941 176.895 176.117 -0.272 0.000 1.033 282 I CA -0.443 60.624 61.300 -0.389 0.000 1.253 282 I CB 1.191 38.801 38.000 -0.651 0.000 1.396 282 I HN 0.538 nan 8.210 nan 0.000 0.476 283 S N 4.356 119.970 115.700 -0.143 0.000 2.560 283 S HA 0.088 4.557 4.470 -0.002 0.000 0.284 283 S C 1.551 176.128 174.600 -0.039 0.000 1.327 283 S CA 0.054 58.211 58.200 -0.072 0.000 1.055 283 S CB 1.081 64.253 63.200 -0.048 0.000 0.868 283 S HN 0.847 nan 8.310 nan 0.000 0.506 284 G N 2.958 111.762 108.800 0.005 0.000 2.498 284 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.219 284 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.219 284 G C 0.844 175.757 174.900 0.021 0.000 1.119 284 G CA 0.679 45.802 45.100 0.039 0.000 0.766 284 G HN 0.818 nan 8.290 nan 0.000 0.552 285 D N -0.021 120.381 120.400 0.004 0.000 2.317 285 D HA 0.028 4.666 4.640 -0.002 0.000 0.211 285 D C 1.635 177.932 176.300 -0.006 0.000 0.966 285 D CA 0.334 54.334 54.000 -0.000 0.000 0.876 285 D CB 0.178 40.976 40.800 -0.003 0.000 0.927 285 D HN 0.086 nan 8.370 nan 0.000 0.519 286 D N -0.215 120.178 120.400 -0.013 0.000 2.178 286 D HA -0.064 4.574 4.640 -0.002 0.000 0.202 286 D C 0.929 177.226 176.300 -0.005 0.000 0.974 286 D CA 0.603 54.592 54.000 -0.018 0.000 0.841 286 D CB 0.081 40.857 40.800 -0.040 0.000 0.953 286 D HN 0.192 nan 8.370 nan 0.000 0.478 287 V N -1.789 118.132 119.914 0.011 0.000 2.994 287 V HA 0.446 4.565 4.120 -0.002 0.000 0.318 287 V C 0.084 176.183 176.094 0.010 0.000 1.085 287 V CA -0.656 61.656 62.300 0.019 0.000 0.998 287 V CB 2.370 34.231 31.823 0.063 0.000 1.063 287 V HN -0.273 nan 8.190 nan 0.000 0.447 288 D N 1.172 121.569 120.400 -0.005 0.000 2.441 288 D HA 0.340 4.979 4.640 -0.002 0.000 0.210 288 D C 0.089 176.375 176.300 -0.023 0.000 1.102 288 D CA 0.932 54.923 54.000 -0.014 0.000 0.840 288 D CB 0.993 41.779 40.800 -0.023 0.000 0.990 288 D HN 0.747 nan 8.370 nan 0.000 0.505 289 L N -3.004 118.203 121.223 -0.026 0.000 2.789 289 L HA 0.467 4.805 4.340 -0.002 0.000 0.258 289 L C -1.298 175.546 176.870 -0.043 0.000 0.966 289 L CA -1.130 53.688 54.840 -0.035 0.000 0.916 289 L CB 1.555 43.574 42.059 -0.066 0.000 1.475 289 L HN -0.396 nan 8.230 nan 0.000 0.418 290 V N 1.033 120.914 119.914 -0.055 0.000 2.743 290 V HA 0.855 4.974 4.120 -0.002 0.000 0.301 290 V C 0.308 176.322 176.094 -0.133 0.000 1.057 290 V CA 0.014 62.233 62.300 -0.135 0.000 1.006 290 V CB 1.458 33.154 31.823 -0.211 0.000 1.024 290 V HN 0.889 nan 8.190 nan 0.000 0.473 291 S N 2.877 118.477 115.700 -0.167 0.000 2.537 291 S HA 0.681 5.150 4.470 -0.002 0.000 0.271 291 S C -1.568 172.941 174.600 -0.151 0.000 1.148 291 S CA -0.905 57.229 58.200 -0.110 0.000 0.868 291 S CB 1.667 64.867 63.200 0.000 0.000 1.115 291 S HN 0.649 nan 8.310 nan 0.000 0.461 292 R N 2.412 122.712 120.500 -0.333 0.000 2.502 292 R HA 0.474 4.812 4.340 -0.002 0.000 0.298 292 R C -1.647 174.414 176.300 -0.398 0.000 1.018 292 R CA -0.629 55.182 56.100 -0.482 0.000 0.899 292 R CB 1.159 30.853 30.300 -1.010 0.000 1.181 292 R HN 0.596 nan 8.270 nan 0.000 0.444 293 L N 3.722 124.860 121.223 -0.142 0.000 2.296 293 L HA 0.500 4.839 4.340 -0.002 0.000 0.286 293 L C -0.406 176.425 176.870 -0.065 0.000 1.023 293 L CA -0.231 54.510 54.840 -0.165 0.000 0.812 293 L CB 1.178 42.981 42.059 -0.426 0.000 1.223 293 L HN 0.432 nan 8.230 nan 0.000 0.421 294 M N 5.139 124.718 119.600 -0.035 0.000 2.314 294 M HA 0.376 4.854 4.480 -0.002 0.000 0.342 294 M C -0.977 175.373 176.300 0.083 0.000 1.171 294 M CA -0.133 55.187 55.300 0.035 0.000 1.098 294 M CB 1.146 33.760 32.600 0.023 0.000 1.559 294 M HN 0.629 nan 8.290 nan 0.000 0.459 295 F N 4.035 123.946 119.950 -0.064 0.000 2.605 295 F HA 0.397 4.923 4.527 -0.001 0.000 0.320 295 F C -0.386 175.359 175.800 -0.091 0.000 1.159 295 F CA -0.524 57.417 58.000 -0.099 0.000 0.999 295 F CB 0.974 39.973 39.000 -0.002 0.000 1.258 295 F HN 0.593 nan 8.300 nan 0.000 0.464 296 M N 5.610 124.731 119.600 -0.798 0.000 2.360 296 M HA -0.282 4.197 4.480 -0.002 0.000 0.202 296 M C 0.357 176.492 176.300 -0.275 0.000 0.390 296 M CA 1.107 56.043 55.300 -0.607 0.000 0.470 296 M CB -2.101 30.084 32.600 -0.692 0.000 1.637 296 M HN 0.922 nan 8.290 nan 0.000 0.885 297 Q N -3.794 115.887 119.800 -0.197 0.000 2.424 297 Q HA -0.122 4.217 4.340 -0.002 0.000 0.234 297 Q C -0.516 175.448 176.000 -0.061 0.000 0.748 297 Q CA 1.368 57.105 55.803 -0.111 0.000 1.286 297 Q CB -1.200 27.474 28.738 -0.107 0.000 1.494 297 Q HN 0.604 nan 8.270 nan 0.000 0.683 298 V N -0.160 119.725 119.914 -0.048 0.000 3.114 298 V HA 0.555 4.673 4.120 -0.002 0.000 0.308 298 V C -0.597 175.514 176.094 0.028 0.000 1.168 298 V CA -0.966 61.327 62.300 -0.011 0.000 1.015 298 V CB 1.978 33.787 31.823 -0.023 0.000 1.050 298 V HN 0.168 nan 8.190 nan 0.000 0.433 299 L N 3.092 124.332 121.223 0.028 0.000 2.455 299 L HA 0.283 4.622 4.340 -0.002 0.000 0.272 299 L C 0.313 177.213 176.870 0.050 0.000 1.174 299 L CA 0.542 55.406 54.840 0.040 0.000 0.869 299 L CB 0.123 42.186 42.059 0.008 0.000 1.130 299 L HN 0.736 nan 8.230 nan 0.000 0.474 300 H N 4.177 123.244 119.070 -0.005 0.000 2.899 300 H HA 0.041 4.595 4.556 -0.002 0.000 0.303 300 H C 0.633 175.948 175.328 -0.022 0.000 1.042 300 H CA 0.335 56.378 56.048 -0.009 0.000 1.479 300 H CB 0.945 30.667 29.762 -0.067 0.000 1.493 300 H HN 0.744 nan 8.280 nan 0.000 0.534 301 K N 2.210 122.527 120.400 -0.138 0.000 2.360 301 K HA -0.101 4.218 4.320 -0.002 0.000 0.201 301 K C 1.374 178.091 176.600 0.195 0.000 1.046 301 K CA 1.800 58.060 56.287 -0.044 0.000 0.945 301 K CB 0.447 32.943 32.500 -0.007 0.000 0.750 301 K HN 0.721 nan 8.250 nan 0.000 0.464 302 T N -4.088 110.632 114.554 0.276 0.000 3.212 302 T HA 0.199 4.548 4.350 -0.002 0.000 0.157 302 T C -0.795 174.050 174.700 0.242 0.000 0.908 302 T CA -0.482 61.782 62.100 0.274 0.000 0.954 302 T CB 0.239 69.153 68.868 0.076 0.000 1.709 302 T HN -0.056 nan 8.240 nan 0.000 0.335 303 Y N 0.374 120.652 120.300 -0.038 0.000 2.457 303 Y HA 0.565 5.114 4.550 -0.002 0.000 0.322 303 Y C -1.158 174.448 175.900 -0.491 0.000 1.218 303 Y CA -1.154 56.746 58.100 -0.333 0.000 1.116 303 Y CB 1.388 39.659 38.460 -0.314 0.000 1.335 303 Y HN 0.849 nan 8.280 nan 0.000 0.452 304 A N 2.511 124.754 122.820 -0.962 0.000 2.401 304 A HA 0.497 4.815 4.320 -0.002 0.000 0.259 304 A C 1.280 178.678 177.584 -0.310 0.000 1.103 304 A CA 0.313 51.957 52.037 -0.654 0.000 0.789 304 A CB 0.235 18.773 19.000 -0.771 0.000 1.035 304 A HN 1.341 nan 8.150 nan 0.000 0.491 305 G N 1.630 110.305 108.800 -0.209 0.000 2.681 305 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.220 305 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.220 305 G C 1.627 176.396 174.900 -0.219 0.000 1.210 305 G CA 2.320 47.318 45.100 -0.169 0.000 0.783 305 G HN 1.275 nan 8.290 nan 0.000 0.609 306 T N -0.398 113.992 114.554 -0.274 0.000 2.759 306 T HA 0.087 4.436 4.350 -0.002 0.000 0.269 306 T C 2.540 177.156 174.700 -0.140 0.000 1.042 306 T CA 2.172 64.113 62.100 -0.265 0.000 1.140 306 T CB -0.501 68.222 68.868 -0.243 0.000 0.864 306 T HN 0.551 nan 8.240 nan 0.000 0.455 307 A N 1.696 124.426 122.820 -0.149 0.000 1.902 307 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 307 A C 2.667 180.334 177.584 0.138 0.000 1.181 307 A CA 2.206 54.184 52.037 -0.098 0.000 0.623 307 A CB -1.607 17.133 19.000 -0.434 0.000 0.818 307 A HN 0.552 nan 8.150 nan 0.000 0.443 308 T N 0.525 115.201 114.554 0.204 0.000 2.624 308 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 308 T C 2.198 176.981 174.700 0.139 0.000 1.041 308 T CA 2.150 64.423 62.100 0.287 0.000 1.159 308 T CB -0.582 68.398 68.868 0.187 0.000 0.863 308 T HN 0.644 nan 8.240 nan 0.000 0.434 309 A N -0.050 122.805 122.820 0.059 0.000 1.933 309 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 309 A C 2.726 180.358 177.584 0.079 0.000 1.175 309 A CA 1.674 53.749 52.037 0.064 0.000 0.628 309 A CB -1.331 17.676 19.000 0.013 0.000 0.814 309 A HN 0.651 nan 8.150 nan 0.000 0.444 310 C N -1.085 118.271 119.300 0.095 0.000 2.466 310 C HA -0.039 4.420 4.460 -0.002 0.000 0.278 310 C C 3.022 178.121 174.990 0.182 0.000 1.288 310 C CA 1.837 60.945 59.018 0.149 0.000 1.722 310 C CB -1.351 26.494 27.740 0.175 0.000 2.017 310 C HN 0.634 nan 8.230 nan 0.000 0.488 311 T N 0.023 114.704 114.554 0.211 0.000 2.708 311 T HA -0.034 4.315 4.350 -0.002 0.000 0.266 311 T C 1.932 176.575 174.700 -0.094 0.000 1.037 311 T CA 1.705 63.805 62.100 -0.000 0.000 1.146 311 T CB -0.920 68.043 68.868 0.160 0.000 0.865 311 T HN 0.677 nan 8.240 nan 0.000 0.435 312 G N 1.262 110.055 108.800 -0.011 0.000 2.469 312 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 312 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 312 G C 1.880 176.762 174.900 -0.031 0.000 1.150 312 G CA 1.250 46.335 45.100 -0.025 0.000 0.763 312 G HN 0.510 nan 8.290 nan 0.000 0.561 313 S N 1.151 116.848 115.700 -0.005 0.000 2.345 313 S HA 0.010 4.479 4.470 -0.002 0.000 0.220 313 S C 2.853 177.434 174.600 -0.032 0.000 1.031 313 S CA 1.227 59.428 58.200 0.001 0.000 0.996 313 S CB -0.607 62.615 63.200 0.036 0.000 0.882 313 S HN 0.612 nan 8.310 nan 0.000 0.445 314 A N 1.893 124.672 122.820 -0.068 0.000 1.927 314 A HA -0.093 4.226 4.320 -0.002 0.000 0.220 314 A C 2.365 179.859 177.584 -0.150 0.000 1.185 314 A CA 2.020 53.979 52.037 -0.130 0.000 0.639 314 A CB -1.265 17.539 19.000 -0.327 0.000 0.820 314 A HN 0.558 nan 8.150 nan 0.000 0.451 315 A N -0.946 121.771 122.820 -0.172 0.000 1.986 315 A HA -0.178 4.140 4.320 -0.002 0.000 0.220 315 A C 2.119 179.659 177.584 -0.074 0.000 1.171 315 A CA 1.590 53.548 52.037 -0.131 0.000 0.640 315 A CB -0.354 18.573 19.000 -0.121 0.000 0.811 315 A HN 0.451 nan 8.150 nan 0.000 0.451 316 R N -0.793 119.675 120.500 -0.053 0.000 2.280 316 R HA 0.268 4.607 4.340 -0.002 0.000 0.195 316 R C -0.079 176.208 176.300 -0.022 0.000 0.935 316 R CA 0.043 56.124 56.100 -0.030 0.000 1.033 316 R CB -0.214 30.075 30.300 -0.019 0.000 0.964 316 R HN 0.503 nan 8.270 nan 0.000 0.489 317 I N 5.095 125.650 120.570 -0.025 0.000 2.347 317 I HA 0.101 4.269 4.170 -0.002 0.000 0.294 317 I C -2.002 174.108 176.117 -0.011 0.000 1.090 317 I CA -1.918 59.375 61.300 -0.011 0.000 1.314 317 I CB 0.890 38.889 38.000 -0.002 0.000 1.423 317 I HN -0.302 nan 8.210 nan 0.000 0.503 318 P HA 0.117 nan 4.420 nan 0.000 0.271 318 P C 0.765 178.069 177.300 0.007 0.000 1.216 318 P CA 0.583 63.683 63.100 -0.000 0.000 0.771 318 P CB 1.418 33.120 31.700 0.002 0.000 0.864 319 G N 2.249 111.056 108.800 0.011 0.000 2.611 319 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.208 319 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.208 319 G C 0.376 175.293 174.900 0.028 0.000 1.201 319 G CA 0.213 45.327 45.100 0.023 0.000 0.739 319 G HN 0.857 nan 8.290 nan 0.000 0.528 320 T N 0.491 115.054 114.554 0.015 0.000 2.854 320 T HA 0.395 4.743 4.350 -0.002 0.000 0.336 320 T C 1.796 176.495 174.700 -0.002 0.000 1.095 320 T CA 0.534 62.641 62.100 0.013 0.000 1.118 320 T CB 0.702 69.560 68.868 -0.016 0.000 1.025 320 T HN 0.569 nan 8.240 nan 0.000 0.549 321 I N 1.567 122.138 120.570 0.002 0.000 2.163 321 I HA -0.202 3.967 4.170 -0.002 0.000 0.243 321 I C 2.681 178.697 176.117 -0.168 0.000 1.085 321 I CA 1.327 62.584 61.300 -0.071 0.000 1.347 321 I CB -0.554 37.381 38.000 -0.108 0.000 1.044 321 I HN 0.565 nan 8.210 nan 0.000 0.408 322 V N 0.943 120.734 119.914 -0.205 0.000 2.287 322 V HA -0.330 3.788 4.120 -0.002 0.000 0.248 322 V C 2.312 178.310 176.094 -0.160 0.000 1.053 322 V CA 2.280 64.422 62.300 -0.264 0.000 1.027 322 V CB -1.027 30.510 31.823 -0.476 0.000 0.646 322 V HN 0.557 nan 8.190 nan 0.000 0.447 323 N N 0.100 118.730 118.700 -0.118 0.000 2.149 323 N HA -0.238 4.501 4.740 -0.002 0.000 0.188 323 N C 1.966 177.457 175.510 -0.031 0.000 1.019 323 N CA 1.834 54.845 53.050 -0.065 0.000 0.857 323 N CB -0.036 38.425 38.487 -0.044 0.000 0.997 323 N HN 0.632 nan 8.380 nan 0.000 0.426 324 Q N -0.318 119.475 119.800 -0.012 0.000 2.224 324 Q HA -0.015 4.324 4.340 -0.002 0.000 0.203 324 Q C 1.718 177.739 176.000 0.035 0.000 0.970 324 Q CA 0.754 56.577 55.803 0.034 0.000 0.865 324 Q CB 0.255 29.053 28.738 0.101 0.000 0.922 324 Q HN 0.138 nan 8.270 nan 0.000 0.445 325 V N 0.265 120.177 119.914 -0.003 0.000 3.621 325 V HA 0.118 4.236 4.120 -0.002 0.000 0.285 325 V C 0.055 176.140 176.094 -0.015 0.000 1.346 325 V CA -0.084 62.217 62.300 0.003 0.000 1.104 325 V CB 0.380 32.178 31.823 -0.040 0.000 0.913 325 V HN 0.154 nan 8.190 nan 0.000 0.432 326 L N 1.520 122.725 121.223 -0.030 0.000 2.371 326 L HA 0.363 4.701 4.340 -0.002 0.000 0.272 326 L C 0.664 177.526 176.870 -0.014 0.000 1.124 326 L CA 0.176 54.996 54.840 -0.033 0.000 0.816 326 L CB 0.747 42.777 42.059 -0.047 0.000 1.129 326 L HN 0.249 nan 8.230 nan 0.000 0.448 327 R N 3.094 123.587 120.500 -0.011 0.000 2.590 327 R HA 0.036 4.375 4.340 -0.002 0.000 0.274 327 R C -0.376 175.919 176.300 -0.008 0.000 1.061 327 R CA -0.534 55.563 56.100 -0.005 0.000 1.081 327 R CB 0.384 30.683 30.300 -0.002 0.000 0.984 327 R HN 0.745 nan 8.270 nan 0.000 0.448 328 D N 1.763 122.161 120.400 -0.004 0.000 2.423 328 D HA -0.013 4.626 4.640 -0.002 0.000 0.238 328 D C -0.004 176.292 176.300 -0.006 0.000 1.142 328 D CA 0.481 54.478 54.000 -0.005 0.000 0.884 328 D CB 1.274 42.072 40.800 -0.002 0.000 1.199 328 D HN 0.636 nan 8.370 nan 0.000 0.438 329 T N 0.635 115.184 114.554 -0.008 0.000 2.989 329 T HA 0.387 4.736 4.350 -0.002 0.000 0.250 329 T C 1.257 175.953 174.700 -0.007 0.000 0.981 329 T CA 0.260 62.355 62.100 -0.008 0.000 0.980 329 T CB 0.350 69.212 68.868 -0.010 0.000 1.133 329 T HN 0.613 nan 8.240 nan 0.000 0.489 330 G N 2.406 111.202 108.800 -0.007 0.000 3.377 330 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.304 330 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.304 330 G C 0.538 175.435 174.900 -0.006 0.000 1.366 330 G CA 0.749 45.846 45.100 -0.005 0.000 1.020 330 G HN 0.444 nan 8.290 nan 0.000 0.621 331 D N 1.526 121.922 120.400 -0.006 0.000 2.137 331 D HA 0.182 4.820 4.640 -0.002 0.000 0.202 331 D C 1.386 177.682 176.300 -0.006 0.000 0.970 331 D CA 1.119 55.115 54.000 -0.006 0.000 0.837 331 D CB -0.021 40.776 40.800 -0.005 0.000 0.981 331 D HN 0.620 nan 8.370 nan 0.000 0.475 332 E N 1.310 121.506 120.200 -0.006 0.000 2.265 332 E HA -0.044 4.305 4.350 -0.002 0.000 0.272 332 E C -0.029 176.567 176.600 -0.007 0.000 1.067 332 E CA -0.135 56.261 56.400 -0.006 0.000 0.900 332 E CB 0.562 30.259 29.700 -0.006 0.000 1.017 332 E HN 0.060 nan 8.360 nan 0.000 0.431 333 D N 3.061 123.457 120.400 -0.007 0.000 2.289 333 D HA -0.037 4.601 4.640 -0.002 0.000 0.207 333 D C 0.059 176.356 176.300 -0.005 0.000 0.966 333 D CA 0.511 54.507 54.000 -0.007 0.000 0.868 333 D CB 0.186 40.982 40.800 -0.007 0.000 0.943 333 D HN 0.355 nan 8.370 nan 0.000 0.514 334 T N 1.157 115.709 114.554 -0.004 0.000 2.928 334 T HA 0.190 4.539 4.350 -0.002 0.000 0.305 334 T C 0.207 174.902 174.700 -0.008 0.000 1.035 334 T CA -0.199 61.900 62.100 -0.002 0.000 1.145 334 T CB 1.896 70.764 68.868 -0.000 0.000 0.963 334 T HN -0.123 nan 8.240 nan 0.000 0.545 335 V N 4.479 124.386 119.914 -0.012 0.000 2.495 335 V HA 0.613 4.732 4.120 -0.002 0.000 0.298 335 V C -0.558 175.521 176.094 -0.025 0.000 1.031 335 V CA -1.104 61.182 62.300 -0.022 0.000 0.871 335 V CB 1.422 33.225 31.823 -0.034 0.000 0.988 335 V HN 0.831 nan 8.190 nan 0.000 0.432 336 R N 6.457 126.942 120.500 -0.026 0.000 2.229 336 R HA 0.618 4.957 4.340 -0.002 0.000 0.328 336 R C -0.755 175.519 176.300 -0.044 0.000 1.009 336 R CA -0.414 55.672 56.100 -0.024 0.000 0.864 336 R CB 1.518 31.811 30.300 -0.012 0.000 1.085 336 R HN 0.739 nan 8.270 nan 0.000 0.453 337 I N 1.691 122.220 120.570 -0.069 0.000 2.321 337 I HA 0.226 4.395 4.170 -0.002 0.000 0.291 337 I C 0.956 177.026 176.117 -0.079 0.000 0.998 337 I CA -0.523 60.697 61.300 -0.133 0.000 1.227 337 I CB 1.854 39.669 38.000 -0.308 0.000 1.368 337 I HN 0.718 nan 8.210 nan 0.000 0.466 338 G N 5.395 114.165 108.800 -0.050 0.000 2.741 338 G HA2 0.208 4.167 3.960 -0.002 0.000 0.301 338 G HA3 0.208 4.167 3.960 -0.002 0.000 0.301 338 G C -0.007 174.875 174.900 -0.030 0.000 0.834 338 G CA -0.247 44.877 45.100 0.040 0.000 1.683 338 G HN 0.839 nan 8.290 nan 0.000 0.506 339 H N 1.014 120.076 119.070 -0.014 0.000 2.490 339 H HA 0.496 5.051 4.556 -0.002 0.000 0.354 339 H C -1.844 173.581 175.328 0.163 0.000 1.365 339 H CA -2.125 53.933 56.048 0.017 0.000 1.413 339 H CB 0.957 30.750 29.762 0.053 0.000 1.631 339 H HN 0.062 nan 8.280 nan 0.000 0.607 340 P HA 0.072 nan 4.420 nan 0.000 0.233 340 P C 0.186 177.734 177.300 0.414 0.000 1.167 340 P CA 1.638 64.899 63.100 0.269 0.000 0.770 340 P CB 0.292 32.084 31.700 0.154 0.000 0.837 341 A N -1.249 121.747 122.820 0.293 0.000 2.594 341 A HA 0.664 4.982 4.320 -0.002 0.000 0.292 341 A C 0.636 178.188 177.584 -0.053 0.000 1.026 341 A CA 0.210 52.381 52.037 0.224 0.000 0.983 341 A CB 0.002 19.247 19.000 0.409 0.000 1.233 341 A HN 0.280 nan 8.150 nan 0.000 0.519 342 G N -1.442 107.131 108.800 -0.378 0.000 2.350 342 G HA2 0.396 4.355 3.960 -0.002 0.000 0.282 342 G HA3 0.396 4.355 3.960 -0.002 0.000 0.282 342 G C -1.624 172.977 174.900 -0.499 0.000 1.314 342 G CA 0.034 44.925 45.100 -0.349 0.000 0.915 342 G HN 0.819 nan 8.290 nan 0.000 0.499 343 V N 1.160 121.000 119.914 -0.124 0.000 2.380 343 V HA 0.487 4.605 4.120 -0.002 0.000 0.286 343 V C 0.330 176.501 176.094 0.128 0.000 1.015 343 V CA -0.540 61.760 62.300 0.001 0.000 0.834 343 V CB 1.215 33.031 31.823 -0.012 0.000 1.009 343 V HN 0.656 nan 8.190 nan 0.000 0.428 344 I N 7.695 128.397 120.570 0.220 0.000 2.428 344 I HA 0.384 4.552 4.170 -0.002 0.000 0.289 344 I C -2.137 173.997 176.117 0.029 0.000 1.019 344 I CA -1.540 59.824 61.300 0.108 0.000 1.351 344 I CB 2.399 40.421 38.000 0.037 0.000 1.412 344 I HN 0.428 nan 8.210 nan 0.000 0.513 345 P HA 0.468 nan 4.420 nan 0.000 0.285 345 P C -1.250 176.063 177.300 0.020 0.000 1.280 345 P CA -0.594 62.513 63.100 0.013 0.000 0.862 345 P CB 2.451 34.162 31.700 0.018 0.000 1.153 346 V N 0.895 120.819 119.914 0.017 0.000 3.000 346 V HA 0.334 4.453 4.120 -0.002 0.000 0.300 346 V C -1.490 174.620 176.094 0.027 0.000 1.251 346 V CA -0.851 61.470 62.300 0.035 0.000 0.972 346 V CB 2.356 34.206 31.823 0.044 0.000 1.065 346 V HN 0.210 nan 8.190 nan 0.000 0.431 347 V N 5.413 125.349 119.914 0.037 0.000 2.364 347 V HA 0.630 4.749 4.120 -0.002 0.000 0.272 347 V C 0.252 176.361 176.094 0.026 0.000 1.036 347 V CA -0.015 62.299 62.300 0.024 0.000 0.880 347 V CB 1.111 32.945 31.823 0.018 0.000 0.991 347 V HN 0.899 nan 8.190 nan 0.000 0.460 348 S N 6.204 121.912 115.700 0.013 0.000 2.707 348 S HA 0.732 5.201 4.470 -0.002 0.000 0.303 348 S C -0.578 174.024 174.600 0.002 0.000 1.132 348 S CA -0.373 57.834 58.200 0.012 0.000 1.046 348 S CB 1.121 64.324 63.200 0.005 0.000 1.004 348 S HN 0.571 nan 8.310 nan 0.000 0.483 349 I N 2.904 123.475 120.570 0.002 0.000 2.478 349 I HA 0.510 4.678 4.170 -0.002 0.000 0.287 349 I C -1.028 175.088 176.117 -0.002 0.000 1.042 349 I CA -0.881 60.416 61.300 -0.004 0.000 1.067 349 I CB 1.963 39.957 38.000 -0.011 0.000 1.233 349 I HN 0.251 nan 8.210 nan 0.000 0.431 350 V N 5.497 125.409 119.914 -0.002 0.000 2.531 350 V HA 0.508 4.627 4.120 -0.002 0.000 0.301 350 V C -0.375 175.717 176.094 -0.002 0.000 1.034 350 V CA -0.751 61.549 62.300 0.000 0.000 0.865 350 V CB 1.867 33.692 31.823 0.003 0.000 0.995 350 V HN 0.617 nan 8.190 nan 0.000 0.424 351 K N 2.747 123.146 120.400 -0.002 0.000 2.507 351 K HA 0.483 4.802 4.320 -0.002 0.000 0.252 351 K C -0.909 175.691 176.600 0.001 0.000 0.943 351 K CA -0.640 55.646 56.287 -0.002 0.000 0.808 351 K CB 1.368 33.864 32.500 -0.005 0.000 1.142 351 K HN 0.749 nan 8.250 nan 0.000 0.426 352 D N 2.594 122.995 120.400 0.002 0.000 2.705 352 D HA -0.174 4.465 4.640 -0.002 0.000 0.240 352 D C 0.705 177.009 176.300 0.007 0.000 1.137 352 D CA 1.603 55.605 54.000 0.004 0.000 0.677 352 D CB -0.898 39.904 40.800 0.003 0.000 1.049 352 D HN 1.087 nan 8.370 nan 0.000 0.427 353 G N -0.201 108.604 108.800 0.008 0.000 2.196 353 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.268 353 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.268 353 G C 0.275 175.183 174.900 0.014 0.000 0.975 353 G CA 1.146 46.253 45.100 0.012 0.000 0.648 353 G HN 0.506 nan 8.290 nan 0.000 0.538 354 K N -0.122 120.285 120.400 0.012 0.000 2.292 354 K HA 0.613 4.932 4.320 -0.002 0.000 0.257 354 K C -0.146 176.462 176.600 0.012 0.000 0.940 354 K CA -0.901 55.395 56.287 0.014 0.000 0.811 354 K CB 2.922 35.429 32.500 0.011 0.000 1.120 354 K HN 0.016 nan 8.250 nan 0.000 0.428 355 V N 3.299 123.224 119.914 0.019 0.000 2.498 355 V HA 0.093 4.212 4.120 -0.002 0.000 0.279 355 V C 0.679 176.781 176.094 0.013 0.000 1.048 355 V CA 0.038 62.350 62.300 0.021 0.000 0.967 355 V CB 1.169 33.013 31.823 0.036 0.000 0.988 355 V HN 0.866 nan 8.190 nan 0.000 0.473 356 E N 2.574 122.774 120.200 -0.000 0.000 2.207 356 E HA 0.205 4.554 4.350 -0.002 0.000 0.197 356 E C 0.104 176.683 176.600 -0.035 0.000 0.914 356 E CA 0.190 56.575 56.400 -0.025 0.000 0.914 356 E CB 0.589 30.270 29.700 -0.033 0.000 0.893 356 E HN 0.500 nan 8.360 nan 0.000 0.479 357 K N 0.391 120.783 120.400 -0.014 0.000 2.426 357 K HA 0.547 4.865 4.320 -0.002 0.000 0.254 357 K C -1.508 175.113 176.600 0.035 0.000 0.936 357 K CA -0.370 55.916 56.287 -0.002 0.000 0.801 357 K CB 2.198 34.689 32.500 -0.015 0.000 1.139 357 K HN -0.004 nan 8.250 nan 0.000 0.424 358 A N 2.335 125.199 122.820 0.073 0.000 2.763 358 A HA 0.667 4.986 4.320 -0.002 0.000 0.325 358 A C -1.017 176.675 177.584 0.179 0.000 1.209 358 A CA -0.536 51.573 52.037 0.120 0.000 0.764 358 A CB 0.736 19.824 19.000 0.147 0.000 1.120 358 A HN 0.622 nan 8.150 nan 0.000 0.463 359 A N 2.886 125.783 122.820 0.128 0.000 2.304 359 A HA 0.726 5.044 4.320 -0.002 0.000 0.314 359 A C -0.343 177.327 177.584 0.144 0.000 1.187 359 A CA -0.427 51.684 52.037 0.124 0.000 0.810 359 A CB 0.457 19.484 19.000 0.045 0.000 1.183 359 A HN 0.744 nan 8.150 nan 0.000 0.487 360 L N 1.872 123.229 121.223 0.223 0.000 2.399 360 L HA 0.476 4.815 4.340 -0.002 0.000 0.266 360 L C -0.613 176.328 176.870 0.117 0.000 1.114 360 L CA -0.692 54.256 54.840 0.179 0.000 0.804 360 L CB 0.928 43.129 42.059 0.236 0.000 1.146 360 L HN 0.533 nan 8.230 nan 0.000 0.451 361 I N 2.707 123.327 120.570 0.084 0.000 2.297 361 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 361 I C 0.147 176.301 176.117 0.062 0.000 1.033 361 I CA 0.004 61.340 61.300 0.060 0.000 1.253 361 I CB 0.428 38.454 38.000 0.044 0.000 1.396 361 I HN 0.461 nan 8.210 nan 0.000 0.476 362 R N 3.433 123.968 120.500 0.059 0.000 2.923 362 R HA 0.781 5.120 4.340 -0.002 0.000 0.252 362 R C -0.513 175.809 176.300 0.037 0.000 1.130 362 R CA -1.018 55.116 56.100 0.056 0.000 1.043 362 R CB 1.502 31.845 30.300 0.071 0.000 1.205 362 R HN 0.362 nan 8.270 nan 0.000 0.495 363 T N -0.319 114.256 114.554 0.035 0.000 2.909 363 T HA 0.820 5.169 4.350 -0.002 0.000 0.299 363 T C -1.449 173.263 174.700 0.020 0.000 1.073 363 T CA -0.433 61.681 62.100 0.022 0.000 0.999 363 T CB 2.029 70.910 68.868 0.021 0.000 1.098 363 T HN 0.664 nan 8.240 nan 0.000 0.477 364 A N 2.465 125.288 122.820 0.004 0.000 2.612 364 A HA 0.937 5.256 4.320 -0.002 0.000 0.293 364 A C -1.328 176.239 177.584 -0.028 0.000 1.075 364 A CA -0.804 51.228 52.037 -0.008 0.000 0.680 364 A CB 1.819 20.810 19.000 -0.015 0.000 1.279 364 A HN 0.758 nan 8.150 nan 0.000 0.411 365 R N 0.727 121.200 120.500 -0.045 0.000 2.633 365 R HA 0.364 4.702 4.340 -0.002 0.000 0.255 365 R C -1.228 175.028 176.300 -0.073 0.000 1.106 365 R CA -0.635 55.435 56.100 -0.051 0.000 0.959 365 R CB 1.408 31.690 30.300 -0.029 0.000 1.259 365 R HN 0.974 nan 8.270 nan 0.000 0.453 366 R N 4.414 124.866 120.500 -0.081 0.000 2.389 366 R HA 0.209 4.548 4.340 -0.002 0.000 0.295 366 R C 0.422 176.690 176.300 -0.053 0.000 1.075 366 R CA 0.120 56.169 56.100 -0.085 0.000 1.005 366 R CB 0.559 30.807 30.300 -0.087 0.000 0.987 366 R HN 0.680 nan 8.270 nan 0.000 0.452 367 I N 3.223 123.769 120.570 -0.041 0.000 3.039 367 I HA 0.138 4.307 4.170 -0.002 0.000 0.270 367 I C 0.877 176.983 176.117 -0.018 0.000 1.150 367 I CA 0.325 61.612 61.300 -0.022 0.000 1.448 367 I CB 0.349 38.344 38.000 -0.009 0.000 1.197 367 I HN 0.558 nan 8.210 nan 0.000 0.450 368 M N 0.782 120.372 119.600 -0.017 0.000 2.520 368 M HA 0.309 4.788 4.480 -0.002 0.000 0.280 368 M C -1.901 174.387 176.300 -0.020 0.000 1.232 368 M CA -0.503 54.788 55.300 -0.015 0.000 0.892 368 M CB 2.963 35.561 32.600 -0.005 0.000 1.728 368 M HN 0.047 nan 8.290 nan 0.000 0.475 369 E N 2.196 122.377 120.200 -0.032 0.000 2.343 369 E HA 0.894 5.243 4.350 -0.002 0.000 0.270 369 E C -0.666 175.889 176.600 -0.076 0.000 0.895 369 E CA -0.801 55.565 56.400 -0.057 0.000 0.767 369 E CB 2.867 32.520 29.700 -0.079 0.000 1.248 369 E HN 0.911 nan 8.360 nan 0.000 0.440 370 G N 0.791 109.497 108.800 -0.157 0.000 2.441 370 G HA2 0.120 4.079 3.960 -0.002 0.000 0.222 370 G HA3 0.120 4.079 3.960 -0.002 0.000 0.222 370 G C -2.040 172.625 174.900 -0.393 0.000 1.254 370 G CA -0.894 44.084 45.100 -0.203 0.000 0.959 370 G HN 0.394 nan 8.290 nan 0.000 0.474 371 Y N 0.679 120.953 120.300 -0.042 0.000 2.328 371 Y HA 0.537 5.086 4.550 -0.002 0.000 0.336 371 Y C 0.731 176.552 175.900 -0.131 0.000 0.960 371 Y CA -0.823 57.203 58.100 -0.123 0.000 1.134 371 Y CB 2.016 40.334 38.460 -0.236 0.000 1.166 371 Y HN 0.456 nan 8.280 nan 0.000 0.464 372 V N 1.621 121.543 119.914 0.014 0.000 2.686 372 V HA 0.191 4.309 4.120 -0.002 0.000 0.295 372 V C -0.695 175.373 176.094 -0.044 0.000 1.055 372 V CA -1.005 61.316 62.300 0.035 0.000 1.050 372 V CB 0.086 31.928 31.823 0.031 0.000 0.984 372 V HN 0.557 nan 8.190 nan 0.000 0.482 373 Y N 2.509 122.848 120.300 0.065 0.000 2.330 373 Y HA 0.598 5.147 4.550 -0.002 0.000 0.336 373 Y C 0.309 176.233 175.900 0.040 0.000 1.036 373 Y CA -0.548 57.582 58.100 0.051 0.000 1.125 373 Y CB 1.974 40.456 38.460 0.037 0.000 1.194 373 Y HN 0.695 nan 8.280 nan 0.000 0.469 374 V N 1.282 121.299 119.914 0.172 0.000 2.604 374 V HA 0.499 4.618 4.120 -0.002 0.000 0.305 374 V C -0.530 175.632 176.094 0.113 0.000 1.043 374 V CA -1.050 61.324 62.300 0.122 0.000 0.888 374 V CB 1.835 33.708 31.823 0.084 0.000 0.995 374 V HN 0.842 nan 8.190 nan 0.000 0.429 375 E N 3.861 124.112 120.200 0.085 0.000 2.217 375 E HA 0.229 4.578 4.350 -0.002 0.000 0.279 375 E C 0.689 177.318 176.600 0.050 0.000 1.068 375 E CA -0.308 56.131 56.400 0.064 0.000 0.882 375 E CB 1.021 30.747 29.700 0.044 0.000 1.039 375 E HN 0.792 nan 8.360 nan 0.000 0.418 376 K N 3.223 123.652 120.400 0.049 0.000 2.074 376 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 376 K C 1.888 178.505 176.600 0.029 0.000 1.048 376 K CA 1.416 57.726 56.287 0.038 0.000 0.926 376 K CB -0.183 32.339 32.500 0.037 0.000 0.713 376 K HN 0.577 nan 8.250 nan 0.000 0.444 377 A N 1.970 124.806 122.820 0.026 0.000 2.084 377 A HA -0.195 4.124 4.320 -0.002 0.000 0.221 377 A C 1.602 179.196 177.584 0.018 0.000 1.161 377 A CA 1.520 53.569 52.037 0.020 0.000 0.653 377 A CB -0.238 18.773 19.000 0.018 0.000 0.802 377 A HN 0.227 nan 8.150 nan 0.000 0.457 378 K N -0.827 119.584 120.400 0.019 0.000 2.374 378 K HA 0.326 4.644 4.320 -0.002 0.000 0.196 378 K C 0.884 177.490 176.600 0.011 0.000 1.023 378 K CA 0.007 56.301 56.287 0.013 0.000 1.103 378 K CB 0.202 32.710 32.500 0.014 0.000 0.848 378 K HN 0.470 nan 8.250 nan 0.000 0.528 379 L N 0.667 121.899 121.223 0.016 0.000 2.515 379 L HA 0.101 4.439 4.340 -0.002 0.000 0.223 379 L C 0.616 177.493 176.870 0.011 0.000 1.079 379 L CA -0.036 54.812 54.840 0.014 0.000 0.857 379 L CB 0.442 42.513 42.059 0.021 0.000 1.050 379 L HN -0.167 nan 8.230 nan 0.000 0.476 380 V N 2.014 121.936 119.914 0.014 0.000 2.678 380 V HA -0.106 4.012 4.120 -0.002 0.000 0.304 380 V C 1.116 177.218 176.094 0.013 0.000 1.086 380 V CA 0.422 62.731 62.300 0.015 0.000 1.246 380 V CB 0.074 31.908 31.823 0.018 0.000 0.861 380 V HN 0.369 nan 8.190 nan 0.000 0.491 381 G N 5.031 113.840 108.800 0.016 0.000 2.367 381 G HA2 0.361 4.320 3.960 -0.002 0.000 0.280 381 G HA3 0.361 4.320 3.960 -0.002 0.000 0.280 381 G C 0.468 175.384 174.900 0.027 0.000 1.175 381 G CA 0.271 45.382 45.100 0.017 0.000 1.001 381 G HN 1.004 nan 8.290 nan 0.000 0.437 382 S N 1.833 117.550 115.700 0.029 0.000 2.645 382 S HA 0.583 5.052 4.470 -0.002 0.000 0.266 382 S C 1.647 176.297 174.600 0.083 0.000 1.258 382 S CA 0.019 58.250 58.200 0.052 0.000 0.990 382 S CB 1.742 64.971 63.200 0.047 0.000 0.967 382 S HN 0.997 nan 8.310 nan 0.000 0.556 383 A N 0.079 122.971 122.820 0.121 0.000 1.929 383 A HA 0.219 4.538 4.320 -0.002 0.000 0.216 383 A C 0.433 178.182 177.584 0.274 0.000 1.176 383 A CA 0.721 52.852 52.037 0.157 0.000 0.628 383 A CB -0.598 18.486 19.000 0.140 0.000 0.816 383 A HN 1.065 nan 8.150 nan 0.000 0.444 384 W N -1.374 119.951 121.300 0.043 0.000 4.000 384 W HA 0.527 5.186 4.660 -0.003 0.000 0.302 384 W C -1.692 174.880 176.519 0.088 0.000 1.206 384 W CA -0.216 57.175 57.345 0.076 0.000 1.286 384 W CB 0.815 30.319 29.460 0.074 0.000 1.234 384 W HN -0.161 nan 8.180 nan 0.000 0.477 385 S N 4.618 120.066 115.700 -0.421 0.000 2.542 385 S HA 0.277 4.746 4.470 -0.002 0.000 0.245 385 S C -1.369 172.790 174.600 -0.735 0.000 1.325 385 S CA -0.364 57.557 58.200 -0.465 0.000 1.176 385 S CB 0.175 63.234 63.200 -0.234 0.000 1.045 385 S HN 0.409 nan 8.310 nan 0.000 0.481 386 H N 2.921 121.347 119.070 -1.073 0.000 2.587 386 H HA 0.385 4.940 4.556 -0.002 0.000 0.325 386 H C -2.259 172.856 175.328 -0.355 0.000 1.012 386 H CA -1.528 54.090 56.048 -0.716 0.000 1.213 386 H CB 1.015 30.287 29.762 -0.817 0.000 1.431 386 H HN 0.265 nan 8.280 nan 0.000 0.492 387 P HA 0.137 nan 4.420 nan 0.000 0.231 387 P C -0.630 176.662 177.300 -0.014 0.000 1.811 387 P CA -0.148 62.908 63.100 -0.073 0.000 1.051 387 P CB 0.527 32.177 31.700 -0.084 0.000 1.951 388 Q N 0.000 119.818 119.800 0.030 0.000 2.315 388 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 388 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 388 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 388 Q HN 0.000 nan 8.270 nan 0.000 0.481