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 1qf4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.830 174.900 -0.117 0.000 0.946 1 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 2 N N 0.152 118.832 118.700 -0.034 0.000 2.207 2 N HA -0.039 4.715 4.740 0.023 0.000 0.182 2 N C 0.533 176.150 175.510 0.177 0.000 1.020 2 N CA 0.773 53.820 53.050 -0.005 0.000 0.858 2 N CB 0.011 38.603 38.487 0.174 0.000 0.991 2 N HN 0.584 nan 8.380 nan 0.000 0.427 3 N N 0.462 119.273 118.700 0.185 0.000 2.527 3 N HA 0.291 5.045 4.740 0.023 0.000 0.236 3 N C -1.292 174.350 175.510 0.219 0.000 0.999 3 N CA -0.243 52.983 53.050 0.293 0.000 0.935 3 N CB 1.686 40.374 38.487 0.336 0.000 1.132 3 N HN -0.182 nan 8.380 nan 0.000 0.511 4 V N 2.579 122.594 119.914 0.168 0.000 2.483 4 V HA 0.422 4.555 4.120 0.023 0.000 0.295 4 V C 0.058 176.292 176.094 0.233 0.000 1.035 4 V CA -0.768 61.551 62.300 0.032 0.000 0.896 4 V CB 1.862 33.409 31.823 -0.460 0.000 0.986 4 V HN 0.215 nan 8.190 nan 0.000 0.447 5 V N 4.965 124.998 119.914 0.199 0.000 2.459 5 V HA 0.520 4.654 4.120 0.023 0.000 0.295 5 V C -0.334 175.861 176.094 0.169 0.000 1.029 5 V CA -0.562 61.874 62.300 0.227 0.000 0.874 5 V CB 1.995 33.858 31.823 0.067 0.000 0.985 5 V HN 0.595 nan 8.190 nan 0.000 0.438 6 V N 6.527 126.565 119.914 0.206 0.000 2.407 6 V HA 0.615 4.748 4.120 0.023 0.000 0.291 6 V C -0.571 175.617 176.094 0.156 0.000 1.018 6 V CA -0.405 61.980 62.300 0.142 0.000 0.842 6 V CB 1.318 33.204 31.823 0.106 0.000 0.996 6 V HN 0.765 nan 8.190 nan 0.000 0.426 7 L N 3.193 124.485 121.223 0.114 0.000 2.341 7 L HA 1.044 5.398 4.340 0.023 0.000 0.254 7 L C 0.233 177.134 176.870 0.053 0.000 1.040 7 L CA -0.829 54.074 54.840 0.104 0.000 0.837 7 L CB 1.305 43.448 42.059 0.140 0.000 1.425 7 L HN 0.497 nan 8.230 nan 0.000 0.414 8 G N -0.992 107.826 108.800 0.031 0.000 2.339 8 G HA2 0.448 4.422 3.960 0.023 0.000 0.287 8 G HA3 0.448 4.422 3.960 0.023 0.000 0.287 8 G C 0.640 175.533 174.900 -0.011 0.000 1.163 8 G CA 0.268 45.368 45.100 0.000 0.000 0.872 8 G HN 1.020 nan 8.290 nan 0.000 0.464 9 T N -0.332 114.216 114.554 -0.010 0.000 3.113 9 T HA 0.100 4.464 4.350 0.023 0.000 0.256 9 T C 1.166 175.777 174.700 -0.149 0.000 1.131 9 T CA 0.764 62.850 62.100 -0.024 0.000 1.074 9 T CB 0.099 69.018 68.868 0.085 0.000 0.944 9 T HN 0.521 nan 8.240 nan 0.000 0.516 10 Q N -0.653 119.029 119.800 -0.196 0.000 3.079 10 Q HA 0.377 4.730 4.340 0.023 0.000 0.210 10 Q C 0.238 175.954 176.000 -0.474 0.000 1.169 10 Q CA -0.732 54.815 55.803 -0.427 0.000 0.315 10 Q CB 0.651 29.249 28.738 -0.234 0.000 5.815 10 Q HN 0.416 nan 8.270 nan 0.000 0.311 11 W N 1.247 122.483 121.300 -0.106 0.000 2.764 11 W HA 0.481 5.155 4.660 0.022 0.000 0.427 11 W C 0.068 176.528 176.519 -0.098 0.000 0.896 11 W CA 0.433 57.702 57.345 -0.126 0.000 2.307 11 W CB 0.419 29.742 29.460 -0.229 0.000 1.192 11 W HN 0.758 nan 8.180 nan 0.000 0.731 12 G N 1.665 110.515 108.800 0.083 0.000 2.756 12 G HA2 -0.218 3.756 3.960 0.023 0.000 0.678 12 G HA3 -0.218 3.756 3.960 0.023 0.000 0.678 12 G C -0.040 174.876 174.900 0.027 0.000 1.349 12 G CA -0.399 44.732 45.100 0.052 0.000 0.847 12 G HN 0.156 nan 8.290 nan 0.000 0.548 13 D N -0.914 119.490 120.400 0.006 0.000 2.837 13 D HA -0.147 4.507 4.640 0.023 0.000 0.230 13 D C 1.163 177.438 176.300 -0.042 0.000 1.152 13 D CA 1.723 55.716 54.000 -0.010 0.000 0.736 13 D CB -0.892 39.916 40.800 0.012 0.000 1.084 13 D HN 0.767 nan 8.370 nan 0.000 0.429 14 E N -0.142 120.022 120.200 -0.059 0.000 2.481 14 E HA 0.313 4.677 4.350 0.023 0.000 0.195 14 E C 1.623 178.181 176.600 -0.069 0.000 1.047 14 E CA 0.795 57.152 56.400 -0.072 0.000 0.867 14 E CB 0.209 29.873 29.700 -0.060 0.000 0.858 14 E HN 0.477 nan 8.360 nan 0.000 0.513 15 G N 1.025 109.777 108.800 -0.079 0.000 2.309 15 G HA2 -0.263 3.711 3.960 0.023 0.000 0.183 15 G HA3 -0.263 3.711 3.960 0.023 0.000 0.183 15 G C 0.580 175.425 174.900 -0.091 0.000 1.063 15 G CA 0.169 45.228 45.100 -0.068 0.000 0.768 15 G HN 0.197 nan 8.290 nan 0.000 0.490 16 K N -0.126 120.167 120.400 -0.177 0.000 2.062 16 K HA 0.050 4.384 4.320 0.023 0.000 0.205 16 K C 2.807 179.313 176.600 -0.157 0.000 1.051 16 K CA 1.139 57.313 56.287 -0.187 0.000 0.941 16 K CB -0.193 32.127 32.500 -0.299 0.000 0.719 16 K HN 0.427 nan 8.250 nan 0.000 0.440 17 G N 2.586 111.251 108.800 -0.224 0.000 2.476 17 G HA2 -0.353 3.621 3.960 0.023 0.000 0.218 17 G HA3 -0.353 3.621 3.960 0.023 0.000 0.218 17 G C 1.470 176.377 174.900 0.012 0.000 1.164 17 G CA 1.299 46.388 45.100 -0.020 0.000 0.768 17 G HN 0.296 nan 8.290 nan 0.000 0.560 18 K N -0.038 120.359 120.400 -0.005 0.000 2.032 18 K HA -0.091 4.242 4.320 0.023 0.000 0.209 18 K C 2.413 179.021 176.600 0.013 0.000 1.048 18 K CA 1.361 57.653 56.287 0.009 0.000 0.927 18 K CB -0.228 32.274 32.500 0.004 0.000 0.712 18 K HN 0.210 nan 8.250 nan 0.000 0.441 19 I N 1.463 122.037 120.570 0.006 0.000 2.286 19 I HA -0.204 3.979 4.170 0.023 0.000 0.248 19 I C 2.430 178.568 176.117 0.034 0.000 1.115 19 I CA 0.864 62.174 61.300 0.017 0.000 1.392 19 I CB -1.058 36.950 38.000 0.012 0.000 1.065 19 I HN 0.056 nan 8.210 nan 0.000 0.418 20 V N 1.170 121.109 119.914 0.041 0.000 2.261 20 V HA -0.303 3.831 4.120 0.023 0.000 0.246 20 V C 2.480 178.618 176.094 0.073 0.000 1.047 20 V CA 2.243 64.584 62.300 0.068 0.000 1.015 20 V CB -0.682 31.192 31.823 0.085 0.000 0.642 20 V HN 0.468 nan 8.190 nan 0.000 0.446 21 D N -0.043 120.392 120.400 0.059 0.000 2.104 21 D HA -0.216 4.437 4.640 0.023 0.000 0.194 21 D C 2.213 178.543 176.300 0.051 0.000 0.994 21 D CA 1.890 55.921 54.000 0.051 0.000 0.830 21 D CB 0.085 40.908 40.800 0.039 0.000 0.959 21 D HN 0.350 nan 8.370 nan 0.000 0.452 22 L N 0.774 122.024 121.223 0.046 0.000 2.012 22 L HA -0.137 4.216 4.340 0.023 0.000 0.210 22 L C 2.365 179.277 176.870 0.070 0.000 1.073 22 L CA 1.453 56.320 54.840 0.045 0.000 0.748 22 L CB -0.428 41.650 42.059 0.032 0.000 0.891 22 L HN 0.095 nan 8.230 nan 0.000 0.431 23 L N -0.826 120.452 121.223 0.093 0.000 2.492 23 L HA -0.040 4.314 4.340 0.023 0.000 0.223 23 L C 2.073 179.095 176.870 0.253 0.000 1.132 23 L CA 0.954 55.893 54.840 0.166 0.000 0.850 23 L CB -0.871 41.260 42.059 0.120 0.000 0.966 23 L HN 0.448 nan 8.230 nan 0.000 0.454 24 T N -3.851 110.801 114.554 0.164 0.000 3.163 24 T HA -0.155 4.209 4.350 0.023 0.000 0.260 24 T C 1.482 176.222 174.700 0.066 0.000 1.156 24 T CA 0.555 62.736 62.100 0.135 0.000 1.072 24 T CB -0.104 68.817 68.868 0.089 0.000 0.937 24 T HN 0.363 nan 8.240 nan 0.000 0.528 25 E N 1.484 121.722 120.200 0.063 0.000 2.160 25 E HA -0.172 4.191 4.350 0.023 0.000 0.195 25 E C 2.013 178.600 176.600 -0.021 0.000 0.991 25 E CA 0.855 57.266 56.400 0.019 0.000 0.810 25 E CB 0.058 29.776 29.700 0.031 0.000 0.742 25 E HN 0.489 nan 8.360 nan 0.000 0.466 26 R N -0.566 119.924 120.500 -0.016 0.000 2.397 26 R HA 0.292 4.646 4.340 0.023 0.000 0.241 26 R C -0.073 176.083 176.300 -0.239 0.000 0.914 26 R CA 0.116 56.141 56.100 -0.125 0.000 1.071 26 R CB 1.160 31.422 30.300 -0.063 0.000 1.116 26 R HN -0.023 nan 8.270 nan 0.000 0.524 27 A N 0.855 123.588 122.820 -0.146 0.000 2.295 27 A HA 0.389 4.722 4.320 0.023 0.000 0.318 27 A C 0.257 177.769 177.584 -0.121 0.000 1.134 27 A CA -0.473 51.508 52.037 -0.095 0.000 0.827 27 A CB 1.081 20.143 19.000 0.104 0.000 1.136 27 A HN -0.055 nan 8.150 nan 0.000 0.493 28 K N -0.313 120.004 120.400 -0.138 0.000 2.276 28 K HA 0.217 4.551 4.320 0.023 0.000 0.198 28 K C -0.869 175.401 176.600 -0.550 0.000 1.052 28 K CA 1.182 57.250 56.287 -0.364 0.000 0.984 28 K CB 0.076 32.326 32.500 -0.416 0.000 0.836 28 K HN 0.652 nan 8.250 nan 0.000 0.490 29 Y N -1.301 118.991 120.300 -0.012 0.000 2.512 29 Y HA 0.538 5.101 4.550 0.023 0.000 0.348 29 Y C -0.938 174.930 175.900 -0.054 0.000 0.990 29 Y CA -1.457 56.622 58.100 -0.034 0.000 1.033 29 Y CB 2.183 40.611 38.460 -0.054 0.000 1.259 29 Y HN -0.361 nan 8.280 nan 0.000 0.461 30 V N 3.977 123.958 119.914 0.112 0.000 2.577 30 V HA 0.829 4.963 4.120 0.023 0.000 0.303 30 V C -1.774 174.333 176.094 0.022 0.000 1.042 30 V CA -0.600 61.723 62.300 0.038 0.000 0.872 30 V CB 1.530 33.391 31.823 0.064 0.000 0.998 30 V HN 0.572 nan 8.190 nan 0.000 0.423 31 V N 7.134 127.024 119.914 -0.041 0.000 2.588 31 V HA 0.684 4.818 4.120 0.023 0.000 0.304 31 V C -0.112 176.107 176.094 0.208 0.000 1.042 31 V CA -0.904 61.431 62.300 0.060 0.000 0.877 31 V CB 1.933 33.758 31.823 0.003 0.000 0.996 31 V HN 0.821 nan 8.190 nan 0.000 0.425 32 R N 2.727 123.320 120.500 0.155 0.000 2.297 32 R HA 0.376 4.730 4.340 0.023 0.000 0.308 32 R C -0.301 176.082 176.300 0.139 0.000 1.029 32 R CA -0.234 55.905 56.100 0.064 0.000 0.929 32 R CB 1.281 31.589 30.300 0.013 0.000 1.046 32 R HN 0.944 nan 8.270 nan 0.000 0.461 33 Y N -0.590 119.821 120.300 0.186 0.000 2.563 33 Y HA 0.275 4.839 4.550 0.023 0.000 0.250 33 Y C -0.460 175.532 175.900 0.153 0.000 1.126 33 Y CA -0.704 57.501 58.100 0.175 0.000 1.231 33 Y CB 0.581 39.160 38.460 0.198 0.000 1.288 33 Y HN 0.405 nan 8.280 nan 0.000 0.537 34 Q N -0.321 119.436 119.800 -0.072 0.000 2.633 34 Q HA 0.659 5.012 4.340 0.023 0.000 0.289 34 Q C -0.087 175.950 176.000 0.062 0.000 0.940 34 Q CA -0.835 55.020 55.803 0.087 0.000 0.785 34 Q CB 1.252 30.068 28.738 0.130 0.000 1.467 34 Q HN 0.812 nan 8.270 nan 0.000 0.401 35 G N -0.882 108.048 108.800 0.216 0.000 2.660 35 G HA2 0.358 4.332 3.960 0.023 0.000 0.215 35 G HA3 0.358 4.332 3.960 0.023 0.000 0.215 35 G C 0.013 174.991 174.900 0.130 0.000 1.345 35 G CA 0.108 45.313 45.100 0.176 0.000 0.877 35 G HN 1.695 nan 8.290 nan 0.000 0.549 36 G N -2.850 105.993 108.800 0.071 0.000 3.111 36 G HA2 0.623 4.597 3.960 0.023 0.000 0.158 36 G HA3 0.623 4.597 3.960 0.023 0.000 0.158 36 G C 0.614 175.569 174.900 0.093 0.000 1.161 36 G CA 0.832 45.977 45.100 0.073 0.000 1.025 36 G HN 1.789 nan 8.290 nan 0.000 0.619 37 H N 1.165 120.231 119.070 -0.007 0.000 2.555 37 H HA 0.095 4.664 4.556 0.023 0.000 0.283 37 H C 1.141 176.471 175.328 0.002 0.000 1.037 37 H CA 0.738 56.789 56.048 0.004 0.000 1.169 37 H CB -0.390 29.352 29.762 -0.032 0.000 1.375 37 H HN 0.381 nan 8.280 nan 0.000 0.582 38 N N 1.219 119.842 118.700 -0.128 0.000 2.446 38 N HA 0.018 4.772 4.740 0.023 0.000 0.179 38 N C 0.715 176.250 175.510 0.043 0.000 1.054 38 N CA 0.429 53.427 53.050 -0.088 0.000 0.905 38 N CB -0.156 38.277 38.487 -0.090 0.000 0.973 38 N HN 0.336 nan 8.380 nan 0.000 0.448 39 A N 0.001 122.858 122.820 0.061 0.000 2.425 39 A HA 0.621 4.955 4.320 0.023 0.000 0.249 39 A C 0.510 178.177 177.584 0.139 0.000 1.084 39 A CA 0.045 52.118 52.037 0.061 0.000 0.781 39 A CB 0.047 18.971 19.000 -0.127 0.000 1.019 39 A HN 0.370 nan 8.150 nan 0.000 0.490 40 G N 1.562 110.475 108.800 0.188 0.000 2.954 40 G HA2 0.532 4.505 3.960 0.023 0.000 0.290 40 G HA3 0.532 4.505 3.960 0.023 0.000 0.290 40 G C -0.879 174.151 174.900 0.216 0.000 1.574 40 G CA -0.385 44.793 45.100 0.129 0.000 1.088 40 G HN 0.852 nan 8.290 nan 0.000 0.557 41 H N 1.875 120.885 119.070 -0.101 0.000 2.581 41 H HA 0.336 4.906 4.556 0.023 0.000 0.308 41 H C -0.247 175.038 175.328 -0.071 0.000 1.040 41 H CA -0.672 55.342 56.048 -0.058 0.000 1.231 41 H CB 1.657 31.395 29.762 -0.040 0.000 1.396 41 H HN 0.294 nan 8.280 nan 0.000 0.467 42 T N 5.745 120.343 114.554 0.074 0.000 2.780 42 T HA 0.287 4.651 4.350 0.023 0.000 0.294 42 T C 0.294 175.015 174.700 0.035 0.000 0.949 42 T CA -0.565 61.557 62.100 0.037 0.000 1.074 42 T CB 0.403 69.296 68.868 0.043 0.000 0.910 42 T HN 0.309 nan 8.240 nan 0.000 0.501 43 L N 2.990 124.229 121.223 0.027 0.000 2.346 43 L HA 0.779 5.132 4.340 0.023 0.000 0.274 43 L C -0.700 176.185 176.870 0.026 0.000 1.007 43 L CA -1.282 53.574 54.840 0.027 0.000 0.818 43 L CB 1.869 43.943 42.059 0.024 0.000 1.284 43 L HN 0.299 nan 8.230 nan 0.000 0.424 44 V N 4.268 124.198 119.914 0.027 0.000 2.419 44 V HA 0.407 4.540 4.120 0.023 0.000 0.287 44 V C -0.326 175.783 176.094 0.025 0.000 1.017 44 V CA -0.313 62.005 62.300 0.031 0.000 0.844 44 V CB 1.886 33.735 31.823 0.043 0.000 1.011 44 V HN 0.451 nan 8.190 nan 0.000 0.429 45 I N 3.716 124.300 120.570 0.022 0.000 2.355 45 I HA 0.432 4.616 4.170 0.023 0.000 0.288 45 I C 0.646 176.775 176.117 0.020 0.000 0.999 45 I CA -0.575 60.736 61.300 0.018 0.000 1.163 45 I CB 0.829 38.838 38.000 0.015 0.000 1.316 45 I HN 0.719 nan 8.210 nan 0.000 0.454 46 N N 4.937 123.650 118.700 0.021 0.000 2.716 46 N HA -0.216 4.538 4.740 0.023 0.000 0.250 46 N C 1.121 176.648 175.510 0.029 0.000 1.033 46 N CA 1.285 54.349 53.050 0.023 0.000 0.727 46 N CB -0.815 37.683 38.487 0.018 0.000 0.950 46 N HN 1.143 nan 8.380 nan 0.000 0.541 47 G N -1.204 107.618 108.800 0.036 0.000 2.225 47 G HA2 -0.381 3.592 3.960 0.023 0.000 0.254 47 G HA3 -0.381 3.592 3.960 0.023 0.000 0.254 47 G C -0.098 174.821 174.900 0.032 0.000 0.988 47 G CA 0.419 45.544 45.100 0.040 0.000 0.625 47 G HN 0.624 nan 8.290 nan 0.000 0.527 48 E N 0.861 121.077 120.200 0.026 0.000 2.259 48 E HA 0.445 4.809 4.350 0.023 0.000 0.281 48 E C 0.067 176.680 176.600 0.023 0.000 1.037 48 E CA -0.471 55.942 56.400 0.021 0.000 0.854 48 E CB 0.382 30.091 29.700 0.016 0.000 1.051 48 E HN 0.308 nan 8.360 nan 0.000 0.409 49 K N 3.136 123.549 120.400 0.022 0.000 2.240 49 K HA 0.267 4.600 4.320 0.023 0.000 0.271 49 K C -1.327 175.283 176.600 0.017 0.000 1.018 49 K CA -0.362 55.939 56.287 0.023 0.000 0.874 49 K CB 1.345 33.862 32.500 0.028 0.000 1.098 49 K HN 0.345 nan 8.250 nan 0.000 0.458 50 T N 2.821 117.383 114.554 0.013 0.000 2.824 50 T HA 0.335 4.699 4.350 0.023 0.000 0.282 50 T C -1.047 173.645 174.700 -0.013 0.000 0.993 50 T CA -0.633 61.468 62.100 0.003 0.000 0.967 50 T CB 1.533 70.402 68.868 0.002 0.000 0.960 50 T HN 0.270 nan 8.240 nan 0.000 0.441 51 V N 5.034 124.925 119.914 -0.037 0.000 2.326 51 V HA 0.423 4.557 4.120 0.023 0.000 0.281 51 V C -0.214 175.721 176.094 -0.265 0.000 1.015 51 V CA -0.751 61.478 62.300 -0.118 0.000 0.823 51 V CB 0.853 32.629 31.823 -0.078 0.000 1.009 51 V HN 0.723 nan 8.190 nan 0.000 0.436 52 L N 4.215 125.271 121.223 -0.277 0.000 2.399 52 L HA 0.618 4.972 4.340 0.023 0.000 0.265 52 L C 0.986 177.517 176.870 -0.565 0.000 1.089 52 L CA -0.448 54.219 54.840 -0.288 0.000 0.802 52 L CB 1.020 43.001 42.059 -0.129 0.000 1.180 52 L HN 0.642 nan 8.230 nan 0.000 0.454 53 H N 0.599 119.632 119.070 -0.061 0.000 2.089 53 H HA 0.139 4.709 4.556 0.023 0.000 0.206 53 H C 1.065 176.340 175.328 -0.089 0.000 0.872 53 H CA 0.297 56.301 56.048 -0.074 0.000 0.979 53 H CB 0.855 30.628 29.762 0.018 0.000 1.266 53 H HN 0.411 nan 8.280 nan 0.000 0.389 54 L N 1.131 122.404 121.223 0.083 0.000 2.388 54 L HA 0.349 4.702 4.340 0.023 0.000 0.209 54 L C 0.522 177.389 176.870 -0.005 0.000 1.061 54 L CA 0.665 55.527 54.840 0.036 0.000 0.834 54 L CB 0.249 42.335 42.059 0.044 0.000 1.029 54 L HN -0.004 nan 8.230 nan 0.000 0.473 55 I N 2.196 122.761 120.570 -0.008 0.000 2.471 55 I HA 0.153 4.337 4.170 0.023 0.000 0.286 55 I C -1.854 174.255 176.117 -0.014 0.000 1.079 55 I CA -1.768 59.529 61.300 -0.006 0.000 1.398 55 I CB 0.491 38.490 38.000 -0.001 0.000 1.403 55 I HN 0.045 nan 8.210 nan 0.000 0.530 56 P HA -0.041 nan 4.420 nan 0.000 0.264 56 P C 0.312 177.633 177.300 0.035 0.000 1.179 56 P CA 0.348 63.465 63.100 0.029 0.000 0.763 56 P CB 0.478 32.206 31.700 0.046 0.000 0.806 57 S N 1.850 117.588 115.700 0.064 0.000 2.595 57 S HA -0.015 4.469 4.470 0.023 0.000 0.235 57 S C 1.690 176.322 174.600 0.053 0.000 0.974 57 S CA 1.045 59.285 58.200 0.067 0.000 0.942 57 S CB -0.691 62.575 63.200 0.111 0.000 0.766 57 S HN 0.722 nan 8.310 nan 0.000 0.536 58 G N 0.215 109.043 108.800 0.048 0.000 3.233 58 G HA2 0.115 4.089 3.960 0.023 0.000 0.234 58 G HA3 0.115 4.089 3.960 0.023 0.000 0.234 58 G C 0.919 175.831 174.900 0.020 0.000 1.137 58 G CA -0.303 44.819 45.100 0.037 0.000 0.763 58 G HN 0.457 nan 8.290 nan 0.000 0.549 59 I N 0.704 121.285 120.570 0.019 0.000 2.700 59 I HA 0.038 4.221 4.170 0.023 0.000 0.261 59 I C 2.031 178.151 176.117 0.004 0.000 1.219 59 I CA 0.866 62.172 61.300 0.010 0.000 1.463 59 I CB 0.137 38.142 38.000 0.009 0.000 1.092 59 I HN 0.126 nan 8.210 nan 0.000 0.452 60 L N -0.042 121.184 121.223 0.006 0.000 2.591 60 L HA 0.120 4.473 4.340 0.023 0.000 0.228 60 L C 0.667 177.536 176.870 -0.002 0.000 1.133 60 L CA 0.079 54.920 54.840 0.003 0.000 0.880 60 L CB -0.469 41.594 42.059 0.007 0.000 1.033 60 L HN -0.002 nan 8.230 nan 0.000 0.450 61 R N 0.787 121.284 120.500 -0.005 0.000 2.295 61 R HA 0.111 4.465 4.340 0.023 0.000 0.324 61 R C 0.814 177.098 176.300 -0.026 0.000 0.968 61 R CA -0.248 55.844 56.100 -0.014 0.000 0.837 61 R CB 1.434 31.726 30.300 -0.014 0.000 1.133 61 R HN 0.074 nan 8.270 nan 0.000 0.450 62 E N 2.716 122.898 120.200 -0.030 0.000 2.347 62 E HA -0.191 4.173 4.350 0.023 0.000 0.196 62 E C 0.840 177.406 176.600 -0.056 0.000 1.008 62 E CA 1.281 57.659 56.400 -0.037 0.000 0.852 62 E CB 0.022 29.703 29.700 -0.032 0.000 0.783 62 E HN 0.594 nan 8.360 nan 0.000 0.505 63 N N 0.956 119.617 118.700 -0.066 0.000 2.412 63 N HA -0.024 4.730 4.740 0.023 0.000 0.184 63 N C -0.226 175.205 175.510 -0.131 0.000 1.101 63 N CA 0.216 53.209 53.050 -0.096 0.000 0.881 63 N CB 0.382 38.812 38.487 -0.094 0.000 0.969 63 N HN 0.063 nan 8.380 nan 0.000 0.459 64 V N 1.021 120.870 119.914 -0.107 0.000 2.628 64 V HA 0.307 4.440 4.120 0.023 0.000 0.306 64 V C -0.111 175.920 176.094 -0.105 0.000 1.045 64 V CA -0.657 61.566 62.300 -0.128 0.000 0.905 64 V CB 1.801 33.587 31.823 -0.061 0.000 0.997 64 V HN 0.031 nan 8.190 nan 0.000 0.436 65 T N 2.871 117.339 114.554 -0.143 0.000 2.743 65 T HA 0.310 4.674 4.350 0.023 0.000 0.292 65 T C 0.168 174.916 174.700 0.079 0.000 0.972 65 T CA -0.156 61.930 62.100 -0.024 0.000 0.967 65 T CB 0.987 69.866 68.868 0.018 0.000 0.926 65 T HN 0.632 nan 8.240 nan 0.000 0.459 66 S N 3.333 119.070 115.700 0.063 0.000 2.565 66 S HA 0.519 5.002 4.470 0.023 0.000 0.274 66 S C 0.037 174.692 174.600 0.091 0.000 1.309 66 S CA -0.569 57.675 58.200 0.073 0.000 1.043 66 S CB 0.176 63.403 63.200 0.045 0.000 0.939 66 S HN 0.516 nan 8.310 nan 0.000 0.504 67 I N 3.161 123.787 120.570 0.093 0.000 2.499 67 I HA 0.390 4.574 4.170 0.023 0.000 0.288 67 I C -0.805 175.361 176.117 0.082 0.000 1.048 67 I CA -0.420 60.932 61.300 0.087 0.000 1.062 67 I CB 1.742 39.792 38.000 0.084 0.000 1.238 67 I HN 0.446 nan 8.210 nan 0.000 0.426 68 I N 5.410 126.025 120.570 0.074 0.000 2.287 68 I HA 0.266 4.450 4.170 0.023 0.000 0.290 68 I C 1.045 177.217 176.117 0.092 0.000 1.069 68 I CA -0.141 61.204 61.300 0.074 0.000 1.237 68 I CB 0.953 38.985 38.000 0.053 0.000 1.418 68 I HN 0.677 nan 8.210 nan 0.000 0.481 69 G N 4.700 113.577 108.800 0.129 0.000 2.636 69 G HA2 -0.059 3.914 3.960 0.023 0.000 0.246 69 G HA3 -0.059 3.914 3.960 0.023 0.000 0.246 69 G C 1.144 176.122 174.900 0.130 0.000 1.216 69 G CA -0.491 44.699 45.100 0.150 0.000 0.854 69 G HN 0.794 nan 8.290 nan 0.000 0.572 70 N N 0.389 119.162 118.700 0.122 0.000 2.348 70 N HA -0.132 4.622 4.740 0.023 0.000 0.185 70 N C 1.923 177.505 175.510 0.120 0.000 1.019 70 N CA 1.448 54.560 53.050 0.104 0.000 0.880 70 N CB -0.433 38.108 38.487 0.091 0.000 0.965 70 N HN 0.525 nan 8.380 nan 0.000 0.437 71 G N 0.913 109.813 108.800 0.167 0.000 2.443 71 G HA2 -0.008 3.966 3.960 0.023 0.000 0.219 71 G HA3 -0.008 3.966 3.960 0.023 0.000 0.219 71 G C 0.616 175.639 174.900 0.205 0.000 1.131 71 G CA 0.105 45.334 45.100 0.215 0.000 0.775 71 G HN 0.222 nan 8.290 nan 0.000 0.547 72 V N 1.432 121.425 119.914 0.130 0.000 2.637 72 V HA 0.246 4.380 4.120 0.023 0.000 0.296 72 V C 0.532 176.609 176.094 -0.027 0.000 1.046 72 V CA -0.664 61.680 62.300 0.072 0.000 1.066 72 V CB 1.380 33.238 31.823 0.058 0.000 0.968 72 V HN 0.220 nan 8.190 nan 0.000 0.483 73 V N 4.474 124.312 119.914 -0.126 0.000 2.348 73 V HA 0.542 4.675 4.120 0.023 0.000 0.270 73 V C -0.315 175.734 176.094 -0.075 0.000 1.037 73 V CA -0.546 61.617 62.300 -0.228 0.000 0.872 73 V CB 0.914 32.422 31.823 -0.525 0.000 1.002 73 V HN 0.682 nan 8.190 nan 0.000 0.464 74 L N 4.738 125.936 121.223 -0.042 0.000 2.265 74 L HA 0.518 4.871 4.340 0.023 0.000 0.288 74 L C 0.699 177.558 176.870 -0.017 0.000 1.058 74 L CA 0.155 54.989 54.840 -0.010 0.000 0.809 74 L CB 1.639 43.697 42.059 -0.001 0.000 1.179 74 L HN 0.885 nan 8.230 nan 0.000 0.429 75 S N 6.141 121.814 115.700 -0.046 0.000 2.404 75 S HA 0.381 4.865 4.470 0.023 0.000 0.309 75 S C -1.682 172.843 174.600 -0.124 0.000 1.076 75 S CA -1.485 56.651 58.200 -0.106 0.000 1.095 75 S CB 1.075 64.091 63.200 -0.307 0.000 0.972 75 S HN 0.483 nan 8.310 nan 0.000 0.484 76 P HA -0.101 nan 4.420 nan 0.000 0.216 76 P C 1.302 178.546 177.300 -0.093 0.000 1.150 76 P CA 1.377 64.433 63.100 -0.073 0.000 0.843 76 P CB 0.131 31.797 31.700 -0.056 0.000 0.787 77 A N -0.274 122.482 122.820 -0.108 0.000 1.897 77 A HA -0.031 4.302 4.320 0.023 0.000 0.215 77 A C 2.297 179.793 177.584 -0.147 0.000 1.181 77 A CA 1.826 53.797 52.037 -0.110 0.000 0.620 77 A CB -1.520 17.421 19.000 -0.099 0.000 0.821 77 A HN 0.184 nan 8.150 nan 0.000 0.443 78 A N -0.473 122.199 122.820 -0.246 0.000 1.898 78 A HA -0.003 4.330 4.320 0.023 0.000 0.216 78 A C 2.122 179.605 177.584 -0.169 0.000 1.181 78 A CA 1.686 53.536 52.037 -0.311 0.000 0.620 78 A CB -0.610 17.958 19.000 -0.720 0.000 0.819 78 A HN 0.599 nan 8.150 nan 0.000 0.442 79 L N -0.777 120.365 121.223 -0.135 0.000 1.994 79 L HA -0.175 4.178 4.340 0.023 0.000 0.208 79 L C 2.441 179.279 176.870 -0.054 0.000 1.071 79 L CA 2.103 56.899 54.840 -0.072 0.000 0.745 79 L CB -0.540 41.484 42.059 -0.058 0.000 0.892 79 L HN 0.298 nan 8.230 nan 0.000 0.431 80 M N -0.197 119.366 119.600 -0.061 0.000 2.073 80 M HA -0.297 4.196 4.480 0.023 0.000 0.258 80 M C 2.337 178.614 176.300 -0.039 0.000 1.070 80 M CA 2.051 57.322 55.300 -0.048 0.000 1.103 80 M CB -1.368 31.201 32.600 -0.053 0.000 1.321 80 M HN 0.364 nan 8.290 nan 0.000 0.405 81 K N 0.080 120.452 120.400 -0.047 0.000 2.103 81 K HA -0.218 4.116 4.320 0.023 0.000 0.207 81 K C 1.929 178.521 176.600 -0.013 0.000 1.048 81 K CA 1.795 58.062 56.287 -0.033 0.000 0.930 81 K CB -0.073 32.401 32.500 -0.043 0.000 0.716 81 K HN 0.409 nan 8.250 nan 0.000 0.444 82 E N 0.134 120.329 120.200 -0.009 0.000 2.112 82 E HA -0.133 4.230 4.350 0.023 0.000 0.190 82 E C 2.075 178.677 176.600 0.004 0.000 0.979 82 E CA 0.631 57.040 56.400 0.015 0.000 0.814 82 E CB -0.014 29.704 29.700 0.031 0.000 0.762 82 E HN 0.340 nan 8.360 nan 0.000 0.460 83 M N 0.867 120.462 119.600 -0.008 0.000 2.080 83 M HA -0.224 4.270 4.480 0.023 0.000 0.260 83 M C 2.265 178.560 176.300 -0.009 0.000 1.068 83 M CA 1.670 56.965 55.300 -0.009 0.000 1.109 83 M CB -0.004 32.587 32.600 -0.017 0.000 1.342 83 M HN -0.101 nan 8.290 nan 0.000 0.405 84 K N 0.199 120.592 120.400 -0.011 0.000 1.985 84 K HA -0.212 4.121 4.320 0.023 0.000 0.210 84 K C 1.654 178.251 176.600 -0.005 0.000 1.047 84 K CA 2.210 58.491 56.287 -0.010 0.000 0.932 84 K CB -0.237 32.255 32.500 -0.013 0.000 0.716 84 K HN 0.457 nan 8.250 nan 0.000 0.439 85 E N 0.526 120.726 120.200 0.000 0.000 2.130 85 E HA -0.236 4.127 4.350 0.023 0.000 0.196 85 E C 2.129 178.732 176.600 0.005 0.000 0.998 85 E CA 1.521 57.925 56.400 0.005 0.000 0.806 85 E CB -0.148 29.561 29.700 0.014 0.000 0.738 85 E HN 0.336 nan 8.360 nan 0.000 0.459 86 L N 0.723 121.948 121.223 0.004 0.000 2.072 86 L HA -0.145 4.209 4.340 0.023 0.000 0.205 86 L C 2.335 179.205 176.870 -0.001 0.000 1.079 86 L CA 1.028 55.869 54.840 0.002 0.000 0.752 86 L CB -0.260 41.799 42.059 0.001 0.000 0.906 86 L HN 0.081 nan 8.230 nan 0.000 0.436 87 E N 0.003 120.201 120.200 -0.003 0.000 2.153 87 E HA -0.226 4.138 4.350 0.023 0.000 0.194 87 E C 1.411 178.008 176.600 -0.004 0.000 0.988 87 E CA 1.071 57.468 56.400 -0.005 0.000 0.811 87 E CB -0.054 29.642 29.700 -0.008 0.000 0.746 87 E HN 0.438 nan 8.360 nan 0.000 0.466 88 D N 0.176 120.574 120.400 -0.003 0.000 2.312 88 D HA -0.062 4.591 4.640 0.023 0.000 0.211 88 D C 0.986 177.285 176.300 -0.001 0.000 0.964 88 D CA 0.732 54.730 54.000 -0.003 0.000 0.877 88 D CB 0.061 40.860 40.800 -0.002 0.000 0.924 88 D HN 0.071 nan 8.370 nan 0.000 0.515 89 R N -0.731 119.769 120.500 -0.001 0.000 2.552 89 R HA 0.304 4.657 4.340 0.023 0.000 0.314 89 R C 0.964 177.264 176.300 -0.001 0.000 1.041 89 R CA 0.249 56.349 56.100 0.000 0.000 1.076 89 R CB 0.689 30.991 30.300 0.002 0.000 1.290 89 R HN 0.005 nan 8.270 nan 0.000 0.563 90 G N 1.225 110.023 108.800 -0.002 0.000 2.136 90 G HA2 -0.214 3.760 3.960 0.023 0.000 0.242 90 G HA3 -0.214 3.760 3.960 0.023 0.000 0.242 90 G C 0.030 174.928 174.900 -0.004 0.000 0.989 90 G CA -0.325 44.773 45.100 -0.004 0.000 0.682 90 G HN 0.196 nan 8.290 nan 0.000 0.522 91 I N 1.874 122.442 120.570 -0.004 0.000 2.306 91 I HA 0.280 4.463 4.170 0.023 0.000 0.288 91 I C -1.938 174.176 176.117 -0.005 0.000 1.036 91 I CA -3.010 58.288 61.300 -0.004 0.000 1.221 91 I CB 1.071 39.069 38.000 -0.002 0.000 1.385 91 I HN -0.086 nan 8.210 nan 0.000 0.472 92 P HA 0.113 nan 4.420 nan 0.000 0.244 92 P C 1.148 178.444 177.300 -0.006 0.000 1.769 92 P CA -0.038 63.057 63.100 -0.007 0.000 1.102 92 P CB 0.713 32.408 31.700 -0.009 0.000 1.937 93 V N 4.399 124.310 119.914 -0.005 0.000 2.220 93 V HA -0.322 3.811 4.120 0.023 0.000 0.250 93 V C 2.626 178.719 176.094 -0.001 0.000 1.056 93 V CA 2.150 64.448 62.300 -0.002 0.000 1.016 93 V CB -1.085 30.736 31.823 -0.003 0.000 0.639 93 V HN 0.432 nan 8.190 nan 0.000 0.446 94 R N -0.054 120.444 120.500 -0.005 0.000 2.170 94 R HA -0.205 4.148 4.340 0.023 0.000 0.242 94 R C 2.121 178.421 176.300 -0.000 0.000 1.145 94 R CA 1.691 57.788 56.100 -0.004 0.000 0.984 94 R CB -0.397 29.898 30.300 -0.010 0.000 0.869 94 R HN 0.668 nan 8.270 nan 0.000 0.455 95 E N 0.438 120.637 120.200 -0.002 0.000 2.216 95 E HA -0.105 4.258 4.350 0.023 0.000 0.192 95 E C 1.447 178.048 176.600 0.001 0.000 0.988 95 E CA 0.723 57.122 56.400 -0.002 0.000 0.834 95 E CB 0.211 29.907 29.700 -0.007 0.000 0.772 95 E HN 0.437 nan 8.360 nan 0.000 0.479 96 R N 0.162 120.664 120.500 0.003 0.000 2.535 96 R HA 0.230 4.583 4.340 0.023 0.000 0.323 96 R C 0.073 176.386 176.300 0.022 0.000 0.979 96 R CA -0.259 55.845 56.100 0.006 0.000 1.120 96 R CB 0.044 30.341 30.300 -0.006 0.000 1.306 96 R HN -0.050 nan 8.270 nan 0.000 0.540 97 L N 1.727 122.964 121.223 0.023 0.000 2.307 97 L HA 0.538 4.892 4.340 0.023 0.000 0.284 97 L C -1.123 175.771 176.870 0.041 0.000 1.023 97 L CA -0.787 54.072 54.840 0.032 0.000 0.810 97 L CB 1.499 43.570 42.059 0.021 0.000 1.231 97 L HN 0.043 nan 8.230 nan 0.000 0.423 98 L N 5.432 126.688 121.223 0.056 0.000 2.333 98 L HA 0.720 5.074 4.340 0.023 0.000 0.263 98 L C -1.178 175.727 176.870 0.060 0.000 1.014 98 L CA -0.989 53.887 54.840 0.061 0.000 0.820 98 L CB 2.131 44.236 42.059 0.077 0.000 1.352 98 L HN 0.634 nan 8.230 nan 0.000 0.421 99 L N -1.213 120.047 121.223 0.061 0.000 2.479 99 L HA 0.682 5.036 4.340 0.023 0.000 0.255 99 L C -0.491 176.422 176.870 0.072 0.000 1.026 99 L CA -0.569 54.309 54.840 0.064 0.000 0.842 99 L CB 1.702 43.793 42.059 0.054 0.000 1.444 99 L HN 0.372 nan 8.230 nan 0.000 0.409 100 S N -0.713 115.030 115.700 0.072 0.000 2.562 100 S HA 0.318 4.802 4.470 0.023 0.000 0.275 100 S C 0.823 175.470 174.600 0.080 0.000 1.281 100 S CA 0.119 58.361 58.200 0.071 0.000 1.045 100 S CB 0.737 63.979 63.200 0.071 0.000 0.962 100 S HN 0.901 nan 8.310 nan 0.000 0.503 101 E N 3.426 123.670 120.200 0.074 0.000 2.427 101 E HA 0.054 4.418 4.350 0.023 0.000 0.196 101 E C 1.351 177.989 176.600 0.064 0.000 1.028 101 E CA 0.748 57.199 56.400 0.085 0.000 0.864 101 E CB -0.101 29.605 29.700 0.010 0.000 0.813 101 E HN 0.576 nan 8.360 nan 0.000 0.514 102 A N 0.856 123.708 122.820 0.053 0.000 2.178 102 A HA 0.108 4.441 4.320 0.023 0.000 0.211 102 A C 0.974 178.593 177.584 0.057 0.000 1.157 102 A CA -0.253 51.815 52.037 0.052 0.000 0.780 102 A CB -0.233 18.796 19.000 0.047 0.000 0.828 102 A HN 0.375 nan 8.150 nan 0.000 0.476 103 C N 1.843 121.178 119.300 0.059 0.000 2.634 103 C HA 0.302 4.775 4.460 0.023 0.000 0.418 103 C C -2.129 172.878 174.990 0.029 0.000 1.373 103 C CA -0.731 58.311 59.018 0.040 0.000 1.756 103 C CB -0.200 27.564 27.740 0.040 0.000 2.589 103 C HN 0.370 nan 8.230 nan 0.000 0.602 104 P HA 0.314 nan 4.420 nan 0.000 0.274 104 P C -0.711 176.576 177.300 -0.022 0.000 1.231 104 P CA -0.104 62.984 63.100 -0.021 0.000 0.790 104 P CB 0.434 32.065 31.700 -0.115 0.000 0.951 105 L N 2.939 124.188 121.223 0.044 0.000 2.307 105 L HA 0.435 4.788 4.340 0.023 0.000 0.282 105 L C 0.314 177.216 176.870 0.053 0.000 1.051 105 L CA -0.589 54.289 54.840 0.063 0.000 0.804 105 L CB 0.613 42.761 42.059 0.150 0.000 1.197 105 L HN 0.214 nan 8.230 nan 0.000 0.431 106 I N 4.487 125.070 120.570 0.021 0.000 2.304 106 I HA 0.307 4.490 4.170 0.023 0.000 0.291 106 I C -0.006 176.150 176.117 0.065 0.000 1.018 106 I CA -0.141 61.202 61.300 0.072 0.000 1.260 106 I CB 0.918 38.945 38.000 0.045 0.000 1.390 106 I HN 0.435 nan 8.210 nan 0.000 0.475 107 L N 4.656 125.869 121.223 -0.017 0.000 2.341 107 L HA 0.406 4.759 4.340 0.023 0.000 0.267 107 L C 1.156 177.770 176.870 -0.427 0.000 1.022 107 L CA -0.826 53.801 54.840 -0.354 0.000 0.844 107 L CB 0.934 42.637 42.059 -0.594 0.000 1.436 107 L HN 0.491 nan 8.230 nan 0.000 0.483 108 D N -0.270 119.950 120.400 -0.300 0.000 2.123 108 D HA -0.210 4.443 4.640 0.023 0.000 0.196 108 D C 1.826 178.041 176.300 -0.140 0.000 0.992 108 D CA 1.916 55.830 54.000 -0.144 0.000 0.833 108 D CB 0.015 40.799 40.800 -0.027 0.000 0.954 108 D HN 0.602 nan 8.370 nan 0.000 0.455 109 Y N -0.248 119.966 120.300 -0.143 0.000 2.333 109 Y HA -0.074 4.489 4.550 0.021 0.000 0.290 109 Y C 2.072 177.838 175.900 -0.223 0.000 1.144 109 Y CA 1.072 59.061 58.100 -0.186 0.000 1.228 109 Y CB -1.282 37.046 38.460 -0.220 0.000 0.985 109 Y HN 0.130 nan 8.280 nan 0.000 0.542 110 H N -0.139 118.744 119.070 -0.312 0.000 2.387 110 H HA -0.089 4.482 4.556 0.025 0.000 0.299 110 H C 2.117 177.382 175.328 -0.106 0.000 1.090 110 H CA 1.524 57.456 56.048 -0.195 0.000 1.332 110 H CB 0.022 29.635 29.762 -0.249 0.000 1.386 110 H HN 0.285 nan 8.280 nan 0.000 0.516 111 V N 0.606 120.527 119.914 0.011 0.000 2.453 111 V HA -0.193 3.941 4.120 0.023 0.000 0.247 111 V C 2.541 178.630 176.094 -0.007 0.000 1.048 111 V CA 1.360 63.663 62.300 0.005 0.000 1.049 111 V CB -0.722 31.103 31.823 0.004 0.000 0.672 111 V HN 0.540 nan 8.190 nan 0.000 0.457 112 A N -0.076 122.742 122.820 -0.004 0.000 1.877 112 A HA -0.147 4.187 4.320 0.023 0.000 0.216 112 A C 2.227 179.785 177.584 -0.042 0.000 1.186 112 A CA 1.695 53.730 52.037 -0.004 0.000 0.620 112 A CB -0.541 18.477 19.000 0.031 0.000 0.822 112 A HN 0.474 nan 8.150 nan 0.000 0.443 113 L N -0.632 120.569 121.223 -0.037 0.000 2.083 113 L HA -0.190 4.164 4.340 0.023 0.000 0.209 113 L C 2.414 179.207 176.870 -0.129 0.000 1.083 113 L CA 1.531 56.309 54.840 -0.103 0.000 0.752 113 L CB -0.458 41.596 42.059 -0.008 0.000 0.899 113 L HN 0.401 nan 8.230 nan 0.000 0.433 114 D N 0.395 120.763 120.400 -0.054 0.000 2.084 114 D HA -0.190 4.464 4.640 0.023 0.000 0.194 114 D C 1.821 178.085 176.300 -0.060 0.000 0.990 114 D CA 1.591 55.565 54.000 -0.044 0.000 0.826 114 D CB -0.109 40.679 40.800 -0.020 0.000 0.971 114 D HN 0.347 nan 8.370 nan 0.000 0.453 115 N N -0.150 118.517 118.700 -0.054 0.000 2.166 115 N HA -0.107 4.647 4.740 0.023 0.000 0.186 115 N C 1.790 177.261 175.510 -0.064 0.000 1.019 115 N CA 1.073 54.097 53.050 -0.043 0.000 0.856 115 N CB -0.027 38.444 38.487 -0.027 0.000 0.993 115 N HN 0.140 nan 8.380 nan 0.000 0.426 116 A N 1.797 124.538 122.820 -0.132 0.000 1.855 116 A HA -0.096 4.238 4.320 0.023 0.000 0.215 116 A C 2.117 179.574 177.584 -0.212 0.000 1.191 116 A CA 1.113 53.028 52.037 -0.203 0.000 0.613 116 A CB -0.392 18.362 19.000 -0.410 0.000 0.829 116 A HN 0.179 nan 8.150 nan 0.000 0.442 117 R N -0.549 119.774 120.500 -0.295 0.000 2.091 117 R HA -0.115 4.239 4.340 0.023 0.000 0.238 117 R C 2.080 178.394 176.300 0.023 0.000 1.136 117 R CA 1.310 57.360 56.100 -0.083 0.000 0.959 117 R CB -0.319 29.950 30.300 -0.052 0.000 0.856 117 R HN 0.500 nan 8.270 nan 0.000 0.437 118 E N 1.272 121.466 120.200 -0.009 0.000 2.077 118 E HA -0.204 4.160 4.350 0.023 0.000 0.193 118 E C 1.877 178.498 176.600 0.035 0.000 0.989 118 E CA 1.617 58.026 56.400 0.016 0.000 0.800 118 E CB 0.017 29.719 29.700 0.004 0.000 0.746 118 E HN 0.342 nan 8.360 nan 0.000 0.452 119 K N 0.742 121.160 120.400 0.031 0.000 2.148 119 K HA 0.040 4.373 4.320 0.023 0.000 0.204 119 K C 1.954 178.596 176.600 0.071 0.000 1.050 119 K CA 1.463 57.776 56.287 0.043 0.000 0.942 119 K CB -0.501 32.020 32.500 0.035 0.000 0.724 119 K HN 0.021 nan 8.250 nan 0.000 0.446 120 A N 1.334 124.223 122.820 0.114 0.000 2.015 120 A HA -0.042 4.292 4.320 0.023 0.000 0.219 120 A C 2.077 179.730 177.584 0.116 0.000 1.163 120 A CA 1.147 53.277 52.037 0.155 0.000 0.646 120 A CB -0.409 18.782 19.000 0.319 0.000 0.806 120 A HN 0.361 nan 8.150 nan 0.000 0.448 121 R N -1.191 119.368 120.500 0.098 0.000 2.115 121 R HA 0.166 4.520 4.340 0.023 0.000 0.226 121 R C 1.773 178.113 176.300 0.066 0.000 1.100 121 R CA 0.584 56.730 56.100 0.077 0.000 0.980 121 R CB -0.448 29.890 30.300 0.063 0.000 0.875 121 R HN 0.618 nan 8.270 nan 0.000 0.445 122 G N 0.421 109.256 108.800 0.059 0.000 2.565 122 G HA2 -0.451 3.523 3.960 0.023 0.000 0.295 122 G HA3 -0.451 3.523 3.960 0.023 0.000 0.295 122 G C 0.871 175.801 174.900 0.050 0.000 1.165 122 G CA 0.469 45.598 45.100 0.048 0.000 0.977 122 G HN 0.439 nan 8.290 nan 0.000 0.546 123 A N -0.613 122.236 122.820 0.049 0.000 2.168 123 A HA 0.250 4.584 4.320 0.023 0.000 0.215 123 A C 1.910 179.541 177.584 0.077 0.000 1.152 123 A CA 2.210 54.278 52.037 0.051 0.000 0.716 123 A CB -0.196 18.829 19.000 0.042 0.000 0.794 123 A HN 0.402 nan 8.150 nan 0.000 0.465 124 K N 0.544 121.000 120.400 0.092 0.000 2.446 124 K HA 0.344 4.678 4.320 0.023 0.000 0.203 124 K C 0.439 177.132 176.600 0.155 0.000 1.027 124 K CA 0.363 56.733 56.287 0.138 0.000 1.166 124 K CB -0.536 32.021 32.500 0.094 0.000 0.869 124 K HN 0.403 nan 8.250 nan 0.000 0.504 125 A N 1.516 124.410 122.820 0.124 0.000 2.511 125 A HA 0.075 4.409 4.320 0.023 0.000 0.242 125 A C 1.433 179.126 177.584 0.182 0.000 1.069 125 A CA -0.201 51.901 52.037 0.108 0.000 0.763 125 A CB 0.120 19.160 19.000 0.067 0.000 1.001 125 A HN 0.067 nan 8.150 nan 0.000 0.498 126 I N 1.881 122.537 120.570 0.143 0.000 2.315 126 I HA -0.039 4.144 4.170 0.023 0.000 0.248 126 I C 1.816 178.010 176.117 0.128 0.000 1.117 126 I CA 1.888 63.307 61.300 0.199 0.000 1.404 126 I CB -1.863 36.171 38.000 0.057 0.000 1.071 126 I HN 1.137 nan 8.210 nan 0.000 0.419 127 G N 2.563 111.400 108.800 0.062 0.000 2.303 127 G HA2 -0.218 3.756 3.960 0.023 0.000 0.260 127 G HA3 -0.218 3.756 3.960 0.023 0.000 0.260 127 G C 0.481 175.389 174.900 0.014 0.000 1.106 127 G CA 0.425 45.540 45.100 0.024 0.000 0.900 127 G HN 0.562 nan 8.290 nan 0.000 0.495 128 T N -2.662 111.899 114.554 0.012 0.000 2.701 128 T HA 0.471 4.835 4.350 0.023 0.000 0.303 128 T C 1.871 176.563 174.700 -0.013 0.000 1.030 128 T CA 0.973 63.072 62.100 -0.001 0.000 1.010 128 T CB 1.045 69.908 68.868 -0.008 0.000 1.007 128 T HN 1.255 nan 8.240 nan 0.000 0.532 129 T N -3.299 111.239 114.554 -0.027 0.000 3.148 129 T HA 0.321 4.684 4.350 0.023 0.000 0.253 129 T C 1.706 176.375 174.700 -0.051 0.000 1.134 129 T CA 0.275 62.352 62.100 -0.038 0.000 1.051 129 T CB -0.973 67.864 68.868 -0.052 0.000 0.959 129 T HN 1.737 nan 8.240 nan 0.000 0.525 130 G N 2.231 111.003 108.800 -0.046 0.000 2.225 130 G HA2 -0.274 3.699 3.960 0.023 0.000 0.267 130 G HA3 -0.274 3.699 3.960 0.023 0.000 0.267 130 G C 0.821 175.688 174.900 -0.055 0.000 1.024 130 G CA 0.121 45.197 45.100 -0.040 0.000 0.784 130 G HN 0.490 nan 8.290 nan 0.000 0.507 131 R N -0.083 120.348 120.500 -0.116 0.000 2.359 131 R HA 0.336 4.689 4.340 0.023 0.000 0.231 131 R C 1.907 178.140 176.300 -0.112 0.000 0.913 131 R CA 0.533 56.519 56.100 -0.190 0.000 1.075 131 R CB -0.280 29.637 30.300 -0.638 0.000 1.087 131 R HN 1.413 nan 8.270 nan 0.000 0.515 132 G N 1.552 110.319 108.800 -0.056 0.000 2.153 132 G HA2 -0.261 3.712 3.960 0.023 0.000 0.252 132 G HA3 -0.261 3.712 3.960 0.023 0.000 0.252 132 G C 0.963 175.824 174.900 -0.064 0.000 0.994 132 G CA 0.331 45.421 45.100 -0.017 0.000 0.698 132 G HN 0.241 nan 8.290 nan 0.000 0.521 133 I N 1.027 121.552 120.570 -0.074 0.000 2.127 133 I HA -0.114 4.070 4.170 0.023 0.000 0.241 133 I C 2.997 179.156 176.117 0.070 0.000 1.075 133 I CA 2.163 63.447 61.300 -0.027 0.000 1.334 133 I CB -1.799 36.216 38.000 0.025 0.000 1.040 133 I HN 0.266 nan 8.210 nan 0.000 0.405 134 G N 2.107 110.951 108.800 0.073 0.000 2.480 134 G HA2 -0.198 3.775 3.960 0.023 0.000 0.216 134 G HA3 -0.198 3.775 3.960 0.023 0.000 0.216 134 G C -0.408 174.543 174.900 0.084 0.000 1.200 134 G CA 0.763 45.926 45.100 0.104 0.000 0.782 134 G HN 0.305 nan 8.290 nan 0.000 0.554 135 P HA -0.037 nan 4.420 nan 0.000 0.218 135 P C 2.112 179.337 177.300 -0.126 0.000 1.148 135 P CA 1.870 65.007 63.100 0.061 0.000 0.822 135 P CB -0.091 31.689 31.700 0.133 0.000 0.784 136 A N -1.646 120.917 122.820 -0.428 0.000 1.873 136 A HA -0.204 4.130 4.320 0.023 0.000 0.215 136 A C 2.003 179.407 177.584 -0.301 0.000 1.186 136 A CA 1.346 52.963 52.037 -0.701 0.000 0.616 136 A CB -1.875 16.723 19.000 -0.669 0.000 0.823 136 A HN 0.104 nan 8.150 nan 0.000 0.442 137 Y N -0.003 120.235 120.300 -0.104 0.000 2.274 137 Y HA -0.160 4.404 4.550 0.024 0.000 0.290 137 Y C 2.441 178.348 175.900 0.011 0.000 1.145 137 Y CA 1.573 59.657 58.100 -0.026 0.000 1.203 137 Y CB -0.267 38.189 38.460 -0.007 0.000 0.984 137 Y HN 0.530 nan 8.280 nan 0.000 0.533 138 E N 0.105 120.408 120.200 0.172 0.000 2.051 138 E HA -0.223 4.140 4.350 0.023 0.000 0.192 138 E C 1.416 178.105 176.600 0.148 0.000 0.991 138 E CA 1.512 58.006 56.400 0.157 0.000 0.799 138 E CB -0.031 29.769 29.700 0.168 0.000 0.748 138 E HN 0.359 nan 8.360 nan 0.000 0.449 139 D N 0.273 120.769 120.400 0.161 0.000 2.178 139 D HA -0.160 4.494 4.640 0.023 0.000 0.201 139 D C 1.725 178.095 176.300 0.116 0.000 0.980 139 D CA 0.867 54.981 54.000 0.190 0.000 0.842 139 D CB -0.110 40.884 40.800 0.324 0.000 0.948 139 D HN 0.161 nan 8.370 nan 0.000 0.472 140 K N 0.559 121.011 120.400 0.086 0.000 1.984 140 K HA -0.104 4.230 4.320 0.023 0.000 0.209 140 K C 1.939 178.587 176.600 0.080 0.000 1.046 140 K CA 0.955 57.287 56.287 0.075 0.000 0.934 140 K CB -0.192 32.352 32.500 0.073 0.000 0.717 140 K HN -0.075 nan 8.250 nan 0.000 0.438 141 V N 1.575 121.547 119.914 0.097 0.000 2.332 141 V HA -0.236 3.897 4.120 0.023 0.000 0.248 141 V C 2.341 178.465 176.094 0.050 0.000 1.055 141 V CA 2.048 64.394 62.300 0.077 0.000 1.038 141 V CB -0.659 31.216 31.823 0.086 0.000 0.651 141 V HN 0.540 nan 8.190 nan 0.000 0.450 142 A N -1.004 121.845 122.820 0.050 0.000 2.239 142 A HA -0.044 4.290 4.320 0.023 0.000 0.209 142 A C 1.380 178.961 177.584 -0.006 0.000 1.171 142 A CA 0.627 52.672 52.037 0.014 0.000 0.768 142 A CB -0.438 18.563 19.000 0.002 0.000 0.790 142 A HN 0.612 nan 8.150 nan 0.000 0.478 143 R N -2.100 118.410 120.500 0.017 0.000 3.651 143 R HA -0.218 4.136 4.340 0.023 0.000 0.292 143 R C 0.900 177.198 176.300 -0.004 0.000 1.161 143 R CA 1.281 57.387 56.100 0.011 0.000 0.787 143 R CB -1.889 28.411 30.300 0.000 0.000 1.249 143 R HN 0.850 nan 8.270 nan 0.000 0.476 144 R N -1.172 119.330 120.500 0.004 0.000 2.509 144 R HA 0.188 4.542 4.340 0.023 0.000 0.297 144 R C 0.738 177.077 176.300 0.063 0.000 0.951 144 R CA 0.304 56.397 56.100 -0.013 0.000 1.103 144 R CB 0.684 30.922 30.300 -0.104 0.000 1.283 144 R HN 0.095 nan 8.270 nan 0.000 0.534 145 G N 1.574 110.438 108.800 0.107 0.000 2.569 145 G HA2 0.409 4.382 3.960 0.023 0.000 0.249 145 G HA3 0.409 4.382 3.960 0.023 0.000 0.249 145 G C -0.514 174.471 174.900 0.141 0.000 1.216 145 G CA -0.657 44.543 45.100 0.168 0.000 0.845 145 G HN 0.059 nan 8.290 nan 0.000 0.568 146 L N 0.766 122.100 121.223 0.186 0.000 2.322 146 L HA 0.555 4.908 4.340 0.023 0.000 0.279 146 L C 0.692 177.678 176.870 0.195 0.000 1.036 146 L CA -0.690 54.264 54.840 0.190 0.000 0.807 146 L CB 1.474 43.665 42.059 0.219 0.000 1.226 146 L HN 0.491 nan 8.230 nan 0.000 0.433 147 R N 1.448 122.063 120.500 0.192 0.000 2.902 147 R HA 0.403 4.757 4.340 0.023 0.000 0.258 147 R C 0.802 177.212 176.300 0.184 0.000 1.071 147 R CA -0.981 55.210 56.100 0.152 0.000 1.024 147 R CB 1.511 31.876 30.300 0.109 0.000 1.184 147 R HN 0.295 nan 8.270 nan 0.000 0.492 148 V N 1.044 121.045 119.914 0.145 0.000 2.324 148 V HA -0.224 3.910 4.120 0.023 0.000 0.250 148 V C 2.212 178.464 176.094 0.265 0.000 1.060 148 V CA 2.533 64.927 62.300 0.157 0.000 1.042 148 V CB -0.829 31.076 31.823 0.135 0.000 0.650 148 V HN 1.116 nan 8.190 nan 0.000 0.450 149 G N -0.761 108.176 108.800 0.230 0.000 2.501 149 G HA2 -0.235 3.739 3.960 0.023 0.000 0.220 149 G HA3 -0.235 3.739 3.960 0.023 0.000 0.220 149 G C 1.194 176.277 174.900 0.305 0.000 1.114 149 G CA 0.863 46.083 45.100 0.200 0.000 0.757 149 G HN 0.518 nan 8.290 nan 0.000 0.559 150 D N 0.420 120.992 120.400 0.287 0.000 2.224 150 D HA -0.018 4.635 4.640 0.023 0.000 0.205 150 D C 2.501 178.986 176.300 0.308 0.000 0.965 150 D CA 0.277 54.482 54.000 0.342 0.000 0.852 150 D CB 0.024 41.111 40.800 0.477 0.000 0.947 150 D HN 0.326 nan 8.370 nan 0.000 0.494 151 L N -0.122 121.180 121.223 0.131 0.000 2.456 151 L HA -0.097 4.257 4.340 0.023 0.000 0.224 151 L C 1.927 178.746 176.870 -0.084 0.000 1.148 151 L CA 0.272 55.002 54.840 -0.183 0.000 0.825 151 L CB -0.374 41.510 42.059 -0.291 0.000 0.937 151 L HN -0.070 nan 8.230 nan 0.000 0.450 152 F N -0.382 119.551 119.950 -0.029 0.000 2.365 152 F HA -0.110 4.431 4.527 0.023 0.000 0.300 152 F C 1.152 176.957 175.800 0.008 0.000 1.090 152 F CA 0.867 58.861 58.000 -0.009 0.000 1.408 152 F CB -0.070 38.936 39.000 0.010 0.000 1.060 152 F HN 0.020 nan 8.300 nan 0.000 0.534 153 D N -0.396 120.122 120.400 0.197 0.000 2.420 153 D HA 0.148 4.801 4.640 0.023 0.000 0.255 153 D C 0.670 177.057 176.300 0.143 0.000 1.185 153 D CA -0.136 53.952 54.000 0.146 0.000 0.904 153 D CB 0.777 41.667 40.800 0.151 0.000 1.102 153 D HN 0.022 nan 8.370 nan 0.000 0.534 154 K N 1.325 121.777 120.400 0.086 0.000 2.103 154 K HA -0.145 4.189 4.320 0.023 0.000 0.207 154 K C 1.431 178.132 176.600 0.169 0.000 1.048 154 K CA 0.800 57.145 56.287 0.098 0.000 0.930 154 K CB 0.424 32.942 32.500 0.029 0.000 0.716 154 K HN 0.349 nan 8.250 nan 0.000 0.444 155 E N 0.292 120.571 120.200 0.131 0.000 2.028 155 E HA -0.142 4.221 4.350 0.023 0.000 0.191 155 E C 2.126 178.813 176.600 0.144 0.000 0.988 155 E CA 1.281 57.757 56.400 0.126 0.000 0.799 155 E CB -0.342 29.411 29.700 0.088 0.000 0.755 155 E HN 0.179 nan 8.360 nan 0.000 0.447 156 T N -0.084 114.555 114.554 0.142 0.000 2.881 156 T HA -0.144 4.220 4.350 0.023 0.000 0.270 156 T C 1.712 176.507 174.700 0.159 0.000 1.068 156 T CA 0.982 63.158 62.100 0.127 0.000 1.131 156 T CB -0.353 68.581 68.868 0.111 0.000 0.871 156 T HN 0.152 nan 8.240 nan 0.000 0.479 157 F N 1.566 121.564 119.950 0.080 0.000 2.186 157 F HA 0.161 4.699 4.527 0.019 0.000 0.299 157 F C 2.325 178.191 175.800 0.110 0.000 1.090 157 F CA 1.056 59.110 58.000 0.090 0.000 1.307 157 F CB -0.589 38.458 39.000 0.078 0.000 1.019 157 F HN 0.217 nan 8.300 nan 0.000 0.489 158 A N 0.162 123.127 122.820 0.242 0.000 1.930 158 A HA -0.161 4.173 4.320 0.023 0.000 0.217 158 A C 2.122 179.802 177.584 0.160 0.000 1.175 158 A CA 1.767 53.931 52.037 0.213 0.000 0.627 158 A CB -0.757 18.390 19.000 0.246 0.000 0.815 158 A HN 0.551 nan 8.150 nan 0.000 0.443 159 E N -0.029 120.225 120.200 0.090 0.000 2.072 159 E HA -0.163 4.200 4.350 0.023 0.000 0.191 159 E C 2.040 178.630 176.600 -0.017 0.000 0.985 159 E CA 1.201 57.623 56.400 0.036 0.000 0.801 159 E CB -0.163 29.557 29.700 0.033 0.000 0.750 159 E HN 0.575 nan 8.360 nan 0.000 0.452 160 K N 0.708 121.078 120.400 -0.051 0.000 2.002 160 K HA -0.152 4.181 4.320 0.023 0.000 0.209 160 K C 2.299 178.822 176.600 -0.128 0.000 1.048 160 K CA 0.880 57.111 56.287 -0.093 0.000 0.930 160 K CB -0.285 32.150 32.500 -0.109 0.000 0.714 160 K HN 0.026 nan 8.250 nan 0.000 0.438 161 L N 1.990 123.077 121.223 -0.228 0.000 2.127 161 L HA -0.206 4.148 4.340 0.023 0.000 0.211 161 L C 2.201 179.122 176.870 0.085 0.000 1.089 161 L CA 1.777 56.540 54.840 -0.128 0.000 0.757 161 L CB -0.322 41.599 42.059 -0.230 0.000 0.899 161 L HN -0.036 nan 8.230 nan 0.000 0.434 162 K N 0.237 120.691 120.400 0.090 0.000 2.009 162 K HA -0.197 4.136 4.320 0.023 0.000 0.210 162 K C 1.961 178.473 176.600 -0.147 0.000 1.049 162 K CA 2.105 58.287 56.287 -0.174 0.000 0.929 162 K CB -0.272 32.083 32.500 -0.241 0.000 0.714 162 K HN 0.544 nan 8.250 nan 0.000 0.440 163 E N -0.469 119.672 120.200 -0.098 0.000 2.051 163 E HA -0.164 4.200 4.350 0.023 0.000 0.192 163 E C 1.944 178.494 176.600 -0.084 0.000 0.991 163 E CA 1.629 57.977 56.400 -0.087 0.000 0.799 163 E CB -0.111 29.543 29.700 -0.078 0.000 0.748 163 E HN 0.084 nan 8.360 nan 0.000 0.449 164 V N 1.265 121.125 119.914 -0.089 0.000 2.343 164 V HA -0.279 3.855 4.120 0.023 0.000 0.247 164 V C 2.287 178.295 176.094 -0.143 0.000 1.051 164 V CA 1.767 64.004 62.300 -0.104 0.000 1.036 164 V CB -0.466 31.336 31.823 -0.035 0.000 0.654 164 V HN 0.310 nan 8.190 nan 0.000 0.451 165 M N -0.382 119.110 119.600 -0.180 0.000 2.319 165 M HA -0.123 4.370 4.480 0.023 0.000 0.265 165 M C 2.253 178.515 176.300 -0.062 0.000 1.068 165 M CA 1.433 56.614 55.300 -0.198 0.000 1.118 165 M CB -0.427 32.118 32.600 -0.091 0.000 1.395 165 M HN 0.477 nan 8.290 nan 0.000 0.435 166 E N 0.519 120.688 120.200 -0.051 0.000 2.051 166 E HA -0.251 4.113 4.350 0.023 0.000 0.192 166 E C 1.930 178.551 176.600 0.035 0.000 0.991 166 E CA 1.508 57.901 56.400 -0.012 0.000 0.799 166 E CB -0.230 29.452 29.700 -0.030 0.000 0.748 166 E HN 0.554 nan 8.360 nan 0.000 0.449 167 Y N 1.107 121.326 120.300 -0.135 0.000 2.145 167 Y HA -0.240 4.323 4.550 0.021 0.000 0.286 167 Y C 2.389 178.217 175.900 -0.120 0.000 1.145 167 Y CA 2.249 60.241 58.100 -0.180 0.000 1.148 167 Y CB -0.400 37.867 38.460 -0.321 0.000 0.981 167 Y HN 0.196 nan 8.280 nan 0.000 0.507 168 H N -0.188 118.890 119.070 0.014 0.000 2.423 168 H HA -0.103 4.465 4.556 0.021 0.000 0.297 168 H C 1.795 177.117 175.328 -0.010 0.000 1.075 168 H CA 1.386 57.412 56.048 -0.036 0.000 1.342 168 H CB -0.194 29.500 29.762 -0.114 0.000 1.395 168 H HN 0.436 nan 8.280 nan 0.000 0.530 169 N N 0.343 119.106 118.700 0.105 0.000 2.250 169 N HA -0.116 4.638 4.740 0.023 0.000 0.181 169 N C 1.868 177.434 175.510 0.093 0.000 1.017 169 N CA 0.293 53.399 53.050 0.093 0.000 0.866 169 N CB -0.530 37.994 38.487 0.062 0.000 0.985 169 N HN 0.192 nan 8.380 nan 0.000 0.429 170 F N 2.713 122.626 119.950 -0.062 0.000 2.065 170 F HA -0.270 4.270 4.527 0.021 0.000 0.298 170 F C 2.570 178.345 175.800 -0.042 0.000 1.112 170 F CA 2.008 59.966 58.000 -0.071 0.000 1.212 170 F CB -0.347 38.573 39.000 -0.134 0.000 0.975 170 F HN 0.169 nan 8.300 nan 0.000 0.476 171 Q N -0.125 119.826 119.800 0.252 0.000 2.123 171 Q HA -0.148 4.206 4.340 0.023 0.000 0.199 171 Q C 2.197 178.395 176.000 0.330 0.000 0.966 171 Q CA 1.900 57.848 55.803 0.242 0.000 0.845 171 Q CB -0.868 27.953 28.738 0.139 0.000 0.907 171 Q HN 0.519 nan 8.270 nan 0.000 0.439 172 L N 0.526 121.925 121.223 0.292 0.000 2.046 172 L HA -0.151 4.203 4.340 0.023 0.000 0.208 172 L C 2.315 179.293 176.870 0.179 0.000 1.077 172 L CA 0.819 55.831 54.840 0.287 0.000 0.747 172 L CB -0.152 42.007 42.059 0.167 0.000 0.896 172 L HN 0.169 nan 8.230 nan 0.000 0.432 173 V N -0.527 119.425 119.914 0.064 0.000 2.300 173 V HA -0.151 3.983 4.120 0.023 0.000 0.241 173 V C 2.089 178.132 176.094 -0.085 0.000 1.034 173 V CA 1.508 63.796 62.300 -0.021 0.000 1.021 173 V CB -0.529 31.250 31.823 -0.073 0.000 0.662 173 V HN 0.427 nan 8.190 nan 0.000 0.458 174 N N -0.701 117.875 118.700 -0.207 0.000 2.106 174 N HA -0.150 4.604 4.740 0.023 0.000 0.188 174 N C 1.764 177.209 175.510 -0.107 0.000 1.029 174 N CA 1.812 54.699 53.050 -0.271 0.000 0.848 174 N CB -0.334 37.741 38.487 -0.688 0.000 1.007 174 N HN 0.604 nan 8.380 nan 0.000 0.423 175 Y N 0.159 120.363 120.300 -0.161 0.000 2.190 175 Y HA -0.027 4.536 4.550 0.022 0.000 0.290 175 Y C 1.650 177.409 175.900 -0.236 0.000 1.115 175 Y CA 1.145 59.113 58.100 -0.220 0.000 1.107 175 Y CB -0.487 37.774 38.460 -0.333 0.000 1.033 175 Y HN -0.086 nan 8.280 nan 0.000 0.502 176 Y N 0.868 121.231 120.300 0.106 0.000 2.561 176 Y HA 0.068 4.631 4.550 0.022 0.000 0.291 176 Y C 0.658 176.534 175.900 -0.040 0.000 1.141 176 Y CA 0.655 58.766 58.100 0.018 0.000 1.303 176 Y CB -0.407 38.131 38.460 0.129 0.000 1.015 176 Y HN 0.006 nan 8.280 nan 0.000 0.547 177 K N -0.386 120.053 120.400 0.065 0.000 3.278 177 K HA -0.167 4.166 4.320 0.023 0.000 0.270 177 K C -0.046 176.579 176.600 0.042 0.000 0.955 177 K CA 0.245 56.540 56.287 0.013 0.000 0.723 177 K CB -1.477 31.000 32.500 -0.038 0.000 1.382 177 K HN 0.343 nan 8.250 nan 0.000 0.461 178 A N 0.679 123.543 122.820 0.073 0.000 2.464 178 A HA 0.557 4.891 4.320 0.023 0.000 0.268 178 A C -0.566 177.043 177.584 0.041 0.000 1.244 178 A CA -0.764 51.307 52.037 0.057 0.000 0.871 178 A CB 0.687 19.730 19.000 0.071 0.000 1.400 178 A HN 0.293 nan 8.150 nan 0.000 0.455 179 E N 0.315 120.536 120.200 0.035 0.000 2.338 179 E HA 0.447 4.811 4.350 0.023 0.000 0.272 179 E C 0.062 176.688 176.600 0.043 0.000 1.029 179 E CA -0.153 56.266 56.400 0.031 0.000 0.872 179 E CB 1.084 30.800 29.700 0.027 0.000 1.015 179 E HN 0.727 nan 8.360 nan 0.000 0.417 180 A N 2.678 125.521 122.820 0.040 0.000 2.351 180 A HA 0.264 4.598 4.320 0.023 0.000 0.257 180 A C -0.132 177.491 177.584 0.064 0.000 1.087 180 A CA -0.576 51.492 52.037 0.052 0.000 0.798 180 A CB 0.584 19.608 19.000 0.040 0.000 1.033 180 A HN 0.415 nan 8.150 nan 0.000 0.488 181 V N 2.556 122.522 119.914 0.086 0.000 2.407 181 V HA 0.142 4.276 4.120 0.023 0.000 0.278 181 V C 0.101 176.263 176.094 0.114 0.000 1.037 181 V CA -0.418 61.944 62.300 0.104 0.000 0.900 181 V CB 1.178 33.093 31.823 0.154 0.000 0.983 181 V HN 0.960 nan 8.190 nan 0.000 0.459 182 D N 2.902 123.361 120.400 0.098 0.000 2.382 182 D HA -0.006 4.648 4.640 0.023 0.000 0.259 182 D C 0.727 177.112 176.300 0.142 0.000 1.224 182 D CA 0.113 54.179 54.000 0.111 0.000 0.894 182 D CB 0.492 41.338 40.800 0.077 0.000 1.127 182 D HN 0.558 nan 8.370 nan 0.000 0.487 183 Y N 3.717 124.046 120.300 0.048 0.000 2.165 183 Y HA -0.278 4.278 4.550 0.009 0.000 0.286 183 Y C 1.958 177.896 175.900 0.062 0.000 1.155 183 Y CA 1.962 60.094 58.100 0.053 0.000 1.164 183 Y CB -0.103 38.374 38.460 0.028 0.000 0.978 183 Y HN 0.504 nan 8.280 nan 0.000 0.513 184 Q N 0.904 120.706 119.800 0.003 0.000 2.119 184 Q HA -0.169 4.184 4.340 0.023 0.000 0.201 184 Q C 2.335 178.282 176.000 -0.087 0.000 0.972 184 Q CA 2.026 57.776 55.803 -0.090 0.000 0.847 184 Q CB -0.303 28.462 28.738 0.046 0.000 0.903 184 Q HN 0.548 nan 8.270 nan 0.000 0.433 185 K N -0.948 119.435 120.400 -0.028 0.000 2.025 185 K HA -0.107 4.227 4.320 0.023 0.000 0.207 185 K C 1.799 178.380 176.600 -0.032 0.000 1.049 185 K CA 1.441 57.717 56.287 -0.018 0.000 0.933 185 K CB -0.035 32.470 32.500 0.007 0.000 0.714 185 K HN 0.128 nan 8.250 nan 0.000 0.438 186 V N 1.726 121.622 119.914 -0.029 0.000 2.295 186 V HA -0.253 3.881 4.120 0.023 0.000 0.246 186 V C 2.325 178.402 176.094 -0.028 0.000 1.049 186 V CA 1.588 63.885 62.300 -0.005 0.000 1.024 186 V CB -0.500 31.359 31.823 0.061 0.000 0.648 186 V HN 0.366 nan 8.190 nan 0.000 0.447 187 L N 0.351 121.482 121.223 -0.153 0.000 2.046 187 L HA -0.176 4.178 4.340 0.023 0.000 0.208 187 L C 2.061 178.899 176.870 -0.053 0.000 1.077 187 L CA 2.100 56.862 54.840 -0.130 0.000 0.747 187 L CB -0.865 40.958 42.059 -0.393 0.000 0.896 187 L HN 0.300 nan 8.230 nan 0.000 0.432 188 D N -0.410 119.949 120.400 -0.067 0.000 2.097 188 D HA -0.157 4.497 4.640 0.023 0.000 0.197 188 D C 1.798 178.076 176.300 -0.038 0.000 0.984 188 D CA 1.394 55.368 54.000 -0.042 0.000 0.826 188 D CB -0.218 40.562 40.800 -0.034 0.000 0.973 188 D HN 0.378 nan 8.370 nan 0.000 0.460 189 D N 0.068 120.448 120.400 -0.033 0.000 2.123 189 D HA -0.107 4.547 4.640 0.023 0.000 0.196 189 D C 1.993 178.268 176.300 -0.043 0.000 0.992 189 D CA 1.165 55.145 54.000 -0.033 0.000 0.833 189 D CB -0.492 40.292 40.800 -0.026 0.000 0.954 189 D HN 0.168 nan 8.370 nan 0.000 0.455 190 T N 1.045 115.580 114.554 -0.032 0.000 2.701 190 T HA -0.100 4.263 4.350 0.023 0.000 0.263 190 T C 1.925 176.548 174.700 -0.128 0.000 1.040 190 T CA 0.929 62.993 62.100 -0.061 0.000 1.147 190 T CB -0.076 68.795 68.868 0.006 0.000 0.865 190 T HN 0.060 nan 8.240 nan 0.000 0.426 191 M N 1.311 120.842 119.600 -0.115 0.000 2.279 191 M HA 0.073 4.567 4.480 0.023 0.000 0.264 191 M C 2.698 178.935 176.300 -0.105 0.000 1.062 191 M CA 0.912 56.134 55.300 -0.131 0.000 1.099 191 M CB -1.560 30.991 32.600 -0.082 0.000 1.394 191 M HN 0.305 nan 8.290 nan 0.000 0.426 192 A N 0.122 122.895 122.820 -0.079 0.000 2.070 192 A HA -0.012 4.322 4.320 0.023 0.000 0.220 192 A C 2.055 179.593 177.584 -0.076 0.000 1.159 192 A CA 1.905 53.902 52.037 -0.066 0.000 0.656 192 A CB -0.605 18.364 19.000 -0.051 0.000 0.800 192 A HN 0.443 nan 8.150 nan 0.000 0.453 193 V N -5.107 114.751 119.914 -0.093 0.000 3.477 193 V HA 0.551 4.685 4.120 0.023 0.000 0.297 193 V C 1.961 177.979 176.094 -0.127 0.000 1.433 193 V CA 0.630 62.873 62.300 -0.096 0.000 1.052 193 V CB -0.612 31.162 31.823 -0.082 0.000 0.895 193 V HN 0.403 nan 8.190 nan 0.000 0.438 194 A N 1.422 124.143 122.820 -0.164 0.000 1.927 194 A HA -0.278 4.055 4.320 0.023 0.000 0.220 194 A C 1.867 179.317 177.584 -0.223 0.000 1.185 194 A CA 2.674 54.578 52.037 -0.223 0.000 0.639 194 A CB -0.755 18.081 19.000 -0.274 0.000 0.820 194 A HN 0.607 nan 8.150 nan 0.000 0.451 195 D N -0.356 119.934 120.400 -0.183 0.000 2.183 195 D HA -0.038 4.616 4.640 0.023 0.000 0.203 195 D C 1.924 178.136 176.300 -0.147 0.000 0.969 195 D CA 0.997 54.890 54.000 -0.179 0.000 0.842 195 D CB -0.286 40.433 40.800 -0.134 0.000 0.957 195 D HN 0.577 nan 8.370 nan 0.000 0.484 196 I N 0.874 121.375 120.570 -0.115 0.000 2.179 196 I HA -0.230 3.954 4.170 0.023 0.000 0.242 196 I C 2.475 178.541 176.117 -0.085 0.000 1.088 196 I CA 0.788 62.037 61.300 -0.085 0.000 1.357 196 I CB -0.274 37.685 38.000 -0.069 0.000 1.051 196 I HN -0.046 nan 8.210 nan 0.000 0.409 197 L N 0.483 121.647 121.223 -0.099 0.000 2.017 197 L HA -0.195 4.159 4.340 0.023 0.000 0.208 197 L C 2.872 179.690 176.870 -0.087 0.000 1.073 197 L CA 2.096 56.888 54.840 -0.079 0.000 0.745 197 L CB -1.397 40.613 42.059 -0.082 0.000 0.894 197 L HN 0.423 nan 8.230 nan 0.000 0.432 198 T N -3.134 111.306 114.554 -0.189 0.000 2.929 198 T HA -0.139 4.224 4.350 0.023 0.000 0.271 198 T C 1.964 176.575 174.700 -0.148 0.000 1.085 198 T CA 1.155 63.080 62.100 -0.292 0.000 1.125 198 T CB -0.452 67.915 68.868 -0.834 0.000 0.874 198 T HN 0.453 nan 8.240 nan 0.000 0.494 199 S N 1.092 116.726 115.700 -0.109 0.000 2.453 199 S HA 0.104 4.588 4.470 0.023 0.000 0.231 199 S C 1.921 176.521 174.600 0.000 0.000 1.005 199 S CA 0.393 58.564 58.200 -0.048 0.000 0.949 199 S CB -0.661 62.509 63.200 -0.051 0.000 0.774 199 S HN 0.544 nan 8.310 nan 0.000 0.510 200 M N 1.504 121.108 119.600 0.006 0.000 2.495 200 M HA 0.247 4.741 4.480 0.023 0.000 0.237 200 M C -0.164 176.174 176.300 0.062 0.000 1.131 200 M CA -0.082 55.236 55.300 0.030 0.000 1.032 200 M CB 0.315 32.926 32.600 0.018 0.000 1.513 200 M HN 0.076 nan 8.290 nan 0.000 0.488 201 V N 1.311 121.284 119.914 0.099 0.000 2.673 201 V HA 0.078 4.212 4.120 0.023 0.000 0.303 201 V C 0.034 176.194 176.094 0.110 0.000 1.046 201 V CA 0.086 62.472 62.300 0.143 0.000 1.126 201 V CB 1.115 33.116 31.823 0.297 0.000 0.934 201 V HN 0.105 nan 8.190 nan 0.000 0.487 202 V N 3.846 123.809 119.914 0.082 0.000 3.087 202 V HA 0.426 4.560 4.120 0.023 0.000 0.306 202 V C -0.858 175.259 176.094 0.039 0.000 1.187 202 V CA -0.795 61.539 62.300 0.057 0.000 0.999 202 V CB 2.450 34.304 31.823 0.052 0.000 1.049 202 V HN 0.919 nan 8.190 nan 0.000 0.431 203 D N 3.605 124.019 120.400 0.023 0.000 2.470 203 D HA 0.159 4.813 4.640 0.023 0.000 0.226 203 D C 1.128 177.434 176.300 0.010 0.000 1.196 203 D CA 0.331 54.338 54.000 0.012 0.000 0.979 203 D CB 1.093 41.895 40.800 0.003 0.000 1.059 203 D HN 0.349 nan 8.370 nan 0.000 0.515 204 V N 3.311 123.237 119.914 0.021 0.000 2.252 204 V HA -0.325 3.809 4.120 0.023 0.000 0.249 204 V C 2.644 178.745 176.094 0.013 0.000 1.056 204 V CA 2.347 64.657 62.300 0.017 0.000 1.022 204 V CB -0.878 30.974 31.823 0.049 0.000 0.641 204 V HN 0.665 nan 8.190 nan 0.000 0.445 205 S N 0.110 115.829 115.700 0.031 0.000 2.382 205 S HA -0.296 4.188 4.470 0.023 0.000 0.228 205 S C 1.766 176.377 174.600 0.019 0.000 1.027 205 S CA 1.997 60.220 58.200 0.037 0.000 0.991 205 S CB -0.620 62.606 63.200 0.044 0.000 0.823 205 S HN 0.671 nan 8.310 nan 0.000 0.469 206 D N 1.075 121.479 120.400 0.007 0.000 2.117 206 D HA -0.065 4.589 4.640 0.023 0.000 0.198 206 D C 1.920 178.206 176.300 -0.023 0.000 0.982 206 D CA 1.073 55.072 54.000 -0.002 0.000 0.828 206 D CB -0.395 40.405 40.800 -0.000 0.000 0.967 206 D HN 0.355 nan 8.370 nan 0.000 0.464 207 L N 0.378 121.576 121.223 -0.042 0.000 2.042 207 L HA -0.077 4.277 4.340 0.023 0.000 0.210 207 L C 1.977 178.754 176.870 -0.156 0.000 1.076 207 L CA 1.646 56.429 54.840 -0.095 0.000 0.749 207 L CB -0.754 41.234 42.059 -0.117 0.000 0.893 207 L HN 0.197 nan 8.230 nan 0.000 0.432 208 L N -0.504 120.643 121.223 -0.126 0.000 2.201 208 L HA -0.171 4.182 4.340 0.023 0.000 0.212 208 L C 2.183 179.025 176.870 -0.046 0.000 1.105 208 L CA 1.384 56.164 54.840 -0.100 0.000 0.775 208 L CB -0.651 41.422 42.059 0.023 0.000 0.913 208 L HN 0.378 nan 8.230 nan 0.000 0.440 209 D N -0.897 119.485 120.400 -0.031 0.000 2.183 209 D HA -0.160 4.494 4.640 0.023 0.000 0.203 209 D C 2.251 178.517 176.300 -0.057 0.000 0.969 209 D CA 0.822 54.799 54.000 -0.039 0.000 0.842 209 D CB 0.263 41.059 40.800 -0.006 0.000 0.957 209 D HN 0.157 nan 8.370 nan 0.000 0.484 210 Q N 0.148 119.920 119.800 -0.047 0.000 2.046 210 Q HA -0.026 4.327 4.340 0.023 0.000 0.200 210 Q C 2.291 178.280 176.000 -0.019 0.000 0.975 210 Q CA 1.337 57.123 55.803 -0.029 0.000 0.836 210 Q CB -0.685 28.042 28.738 -0.019 0.000 0.896 210 Q HN 0.354 nan 8.270 nan 0.000 0.428 211 A N 1.631 124.431 122.820 -0.033 0.000 1.940 211 A HA -0.206 4.128 4.320 0.023 0.000 0.219 211 A C 2.215 179.820 177.584 0.034 0.000 1.176 211 A CA 1.470 53.526 52.037 0.031 0.000 0.631 211 A CB -0.473 18.502 19.000 -0.041 0.000 0.814 211 A HN 0.136 nan 8.150 nan 0.000 0.446 212 R N -0.159 120.328 120.500 -0.023 0.000 2.073 212 R HA -0.144 4.210 4.340 0.023 0.000 0.234 212 R C 2.239 178.492 176.300 -0.077 0.000 1.134 212 R CA 2.032 58.091 56.100 -0.069 0.000 0.952 212 R CB -0.516 29.658 30.300 -0.210 0.000 0.850 212 R HN 0.753 nan 8.270 nan 0.000 0.433 213 Q N -0.403 119.349 119.800 -0.081 0.000 2.170 213 Q HA -0.114 4.239 4.340 0.023 0.000 0.203 213 Q C 2.104 178.093 176.000 -0.018 0.000 0.976 213 Q CA 1.244 57.012 55.803 -0.058 0.000 0.858 213 Q CB -0.046 28.662 28.738 -0.050 0.000 0.907 213 Q HN 0.309 nan 8.270 nan 0.000 0.433 214 R N -0.602 119.899 120.500 0.001 0.000 2.193 214 R HA 0.020 4.373 4.340 0.023 0.000 0.213 214 R C 1.011 177.327 176.300 0.026 0.000 1.055 214 R CA 0.651 56.759 56.100 0.014 0.000 0.995 214 R CB 0.237 30.552 30.300 0.025 0.000 0.893 214 R HN 0.365 nan 8.270 nan 0.000 0.459 215 G N 2.084 110.913 108.800 0.047 0.000 2.149 215 G HA2 -0.200 3.774 3.960 0.023 0.000 0.235 215 G HA3 -0.200 3.774 3.960 0.023 0.000 0.235 215 G C -0.513 174.477 174.900 0.151 0.000 1.018 215 G CA -0.046 45.111 45.100 0.094 0.000 0.728 215 G HN 0.238 nan 8.290 nan 0.000 0.508 216 D N -0.467 120.019 120.400 0.143 0.000 2.357 216 D HA 0.420 5.073 4.640 0.023 0.000 0.242 216 D C 0.651 177.177 176.300 0.376 0.000 1.153 216 D CA 0.107 54.202 54.000 0.157 0.000 0.918 216 D CB 0.348 41.256 40.800 0.181 0.000 1.181 216 D HN -0.041 nan 8.370 nan 0.000 0.435 217 F N 0.549 120.479 119.950 -0.033 0.000 2.420 217 F HA 0.260 4.800 4.527 0.023 0.000 0.352 217 F C 0.494 176.343 175.800 0.083 0.000 1.108 217 F CA -0.874 57.091 58.000 -0.058 0.000 1.162 217 F CB 0.728 39.400 39.000 -0.547 0.000 1.118 217 F HN -0.166 nan 8.300 nan 0.000 0.510 218 V N 5.512 125.649 119.914 0.373 0.000 2.638 218 V HA 0.439 4.572 4.120 0.023 0.000 0.306 218 V C -0.346 175.833 176.094 0.141 0.000 1.052 218 V CA -0.867 61.556 62.300 0.204 0.000 0.885 218 V CB 2.088 33.955 31.823 0.073 0.000 0.999 218 V HN 0.770 nan 8.190 nan 0.000 0.424 219 M N 4.896 124.510 119.600 0.024 0.000 2.294 219 M HA 0.695 5.189 4.480 0.023 0.000 0.335 219 M C -1.892 174.291 176.300 -0.195 0.000 1.079 219 M CA -0.250 55.069 55.300 0.032 0.000 0.982 219 M CB 1.448 34.155 32.600 0.179 0.000 1.651 219 M HN 0.508 nan 8.290 nan 0.000 0.437 220 F N 2.741 122.809 119.950 0.196 0.000 2.415 220 F HA 0.381 4.922 4.527 0.022 0.000 0.348 220 F C 0.150 176.149 175.800 0.331 0.000 1.119 220 F CA -0.467 57.708 58.000 0.292 0.000 1.069 220 F CB 1.196 40.324 39.000 0.213 0.000 1.124 220 F HN 0.520 nan 8.300 nan 0.000 0.472 221 E N 2.681 123.132 120.200 0.418 0.000 2.081 221 E HA 0.480 4.844 4.350 0.023 0.000 0.276 221 E C 0.015 176.684 176.600 0.115 0.000 0.950 221 E CA -0.546 56.007 56.400 0.255 0.000 0.776 221 E CB 0.974 30.779 29.700 0.177 0.000 1.094 221 E HN 0.820 nan 8.360 nan 0.000 0.402 222 G N 2.644 111.533 108.800 0.148 0.000 2.507 222 G HA2 0.544 4.518 3.960 0.023 0.000 0.271 222 G HA3 0.544 4.518 3.960 0.023 0.000 0.271 222 G C -0.772 174.150 174.900 0.038 0.000 1.189 222 G CA -0.174 44.907 45.100 -0.031 0.000 0.859 222 G HN 0.598 nan 8.290 nan 0.000 0.542 223 A N 0.261 123.075 122.820 -0.011 0.000 2.356 223 A HA 0.806 5.139 4.320 0.023 0.000 0.323 223 A C 0.111 177.749 177.584 0.091 0.000 1.119 223 A CA -0.248 51.866 52.037 0.128 0.000 0.790 223 A CB 1.229 20.258 19.000 0.048 0.000 1.273 223 A HN 0.911 nan 8.150 nan 0.000 0.452 224 Q N -1.330 118.543 119.800 0.121 0.000 0.779 224 Q HA -0.055 4.299 4.340 0.023 0.000 0.325 224 Q C 0.270 176.301 176.000 0.052 0.000 1.064 224 Q CA 2.044 57.895 55.803 0.080 0.000 0.456 224 Q CB -1.479 27.298 28.738 0.065 0.000 5.212 224 Q HN 1.971 nan 8.270 nan 0.000 0.389 225 G N -2.520 106.303 108.800 0.038 0.000 2.733 225 G HA2 0.532 4.505 3.960 0.023 0.000 0.288 225 G HA3 0.532 4.505 3.960 0.023 0.000 0.288 225 G C 0.227 175.110 174.900 -0.027 0.000 1.373 225 G CA 0.043 45.139 45.100 -0.007 0.000 0.895 225 G HN 0.431 nan 8.290 nan 0.000 0.479 226 T N 0.721 115.234 114.554 -0.069 0.000 2.665 226 T HA -0.135 4.229 4.350 0.023 0.000 0.268 226 T C 2.252 176.911 174.700 -0.069 0.000 1.035 226 T CA 1.171 63.236 62.100 -0.059 0.000 1.151 226 T CB -0.307 68.513 68.868 -0.080 0.000 0.862 226 T HN 0.232 nan 8.240 nan 0.000 0.438 227 L N 0.503 121.603 121.223 -0.206 0.000 2.622 227 L HA 0.152 4.506 4.340 0.023 0.000 0.233 227 L C 1.544 178.419 176.870 0.009 0.000 1.156 227 L CA 0.464 55.198 54.840 -0.176 0.000 0.866 227 L CB -0.327 41.392 42.059 -0.567 0.000 0.980 227 L HN 0.274 nan 8.230 nan 0.000 0.448 228 L N -1.518 119.726 121.223 0.035 0.000 2.640 228 L HA 0.124 4.478 4.340 0.023 0.000 0.230 228 L C 0.871 177.783 176.870 0.069 0.000 1.123 228 L CA -0.173 54.719 54.840 0.088 0.000 0.900 228 L CB 0.032 42.147 42.059 0.093 0.000 1.146 228 L HN 0.168 nan 8.230 nan 0.000 0.484 229 D N 0.979 121.422 120.400 0.071 0.000 2.525 229 D HA -0.109 4.544 4.640 0.023 0.000 0.235 229 D C 1.117 177.465 176.300 0.079 0.000 1.137 229 D CA 0.117 54.165 54.000 0.081 0.000 0.868 229 D CB 1.509 42.390 40.800 0.135 0.000 1.180 229 D HN 0.021 nan 8.370 nan 0.000 0.465 230 I N 3.587 124.181 120.570 0.040 0.000 2.394 230 I HA -0.201 3.983 4.170 0.023 0.000 0.251 230 I C 1.537 177.676 176.117 0.036 0.000 1.136 230 I CA 1.432 62.764 61.300 0.053 0.000 1.425 230 I CB 0.006 37.995 38.000 -0.018 0.000 1.079 230 I HN 0.430 nan 8.210 nan 0.000 0.425 231 D N -1.036 119.320 120.400 -0.074 0.000 2.320 231 D HA -0.029 4.624 4.640 0.023 0.000 0.228 231 D C 1.502 177.595 176.300 -0.344 0.000 0.978 231 D CA 0.909 54.734 54.000 -0.291 0.000 0.905 231 D CB -0.094 40.396 40.800 -0.517 0.000 1.051 231 D HN 0.477 nan 8.370 nan 0.000 0.471 232 H N 0.226 119.321 119.070 0.042 0.000 2.539 232 H HA 0.257 4.827 4.556 0.023 0.000 0.269 232 H C 1.204 176.596 175.328 0.108 0.000 0.980 232 H CA 0.038 56.124 56.048 0.064 0.000 1.152 232 H CB 0.651 30.436 29.762 0.040 0.000 1.407 232 H HN 0.001 nan 8.280 nan 0.000 0.564 233 G N 0.787 109.699 108.800 0.187 0.000 2.525 233 G HA2 0.119 4.093 3.960 0.023 0.000 0.287 233 G HA3 0.119 4.093 3.960 0.023 0.000 0.287 233 G C 0.381 175.410 174.900 0.215 0.000 1.350 233 G CA -0.329 44.878 45.100 0.178 0.000 1.039 233 G HN 0.232 nan 8.290 nan 0.000 0.513 234 T N -1.681 112.969 114.554 0.159 0.000 4.578 234 T HA 0.113 4.476 4.350 0.023 0.000 0.236 234 T C 0.134 174.948 174.700 0.189 0.000 1.038 234 T CA -0.472 61.702 62.100 0.123 0.000 1.067 234 T CB -1.035 67.753 68.868 -0.133 0.000 1.390 234 T HN 0.311 nan 8.240 nan 0.000 1.076 235 Y N 3.946 124.293 120.300 0.079 0.000 2.805 235 Y HA 0.165 4.729 4.550 0.023 0.000 0.337 235 Y C -1.296 174.588 175.900 -0.027 0.000 1.252 235 Y CA -1.525 56.582 58.100 0.012 0.000 1.515 235 Y CB 1.001 39.467 38.460 0.010 0.000 1.305 235 Y HN 0.308 nan 8.280 nan 0.000 0.600 236 P HA -0.013 nan 4.420 nan 0.000 0.262 236 P C -0.962 175.929 177.300 -0.682 0.000 1.304 236 P CA 0.511 62.948 63.100 -1.104 0.000 0.859 236 P CB -0.103 30.948 31.700 -1.083 0.000 1.310 237 Y N 1.463 121.662 120.300 -0.168 0.000 2.735 237 Y HA 0.214 4.778 4.550 0.023 0.000 0.354 237 Y C 1.273 177.136 175.900 -0.061 0.000 1.288 237 Y CA -0.458 57.578 58.100 -0.106 0.000 1.836 237 Y CB -0.549 37.858 38.460 -0.089 0.000 1.920 237 Y HN -0.108 nan 8.280 nan 0.000 0.438 238 V N -3.235 116.680 119.914 0.002 0.000 3.105 238 V HA 0.663 4.797 4.120 0.023 0.000 0.311 238 V C -0.134 175.966 176.094 0.010 0.000 1.287 238 V CA -1.075 61.249 62.300 0.040 0.000 1.066 238 V CB 1.798 33.660 31.823 0.065 0.000 1.105 238 V HN 0.109 nan 8.190 nan 0.000 0.462 239 T N -0.467 114.098 114.554 0.018 0.000 2.934 239 T HA 0.390 4.753 4.350 0.023 0.000 0.283 239 T C 0.826 175.499 174.700 -0.046 0.000 1.005 239 T CA 0.236 62.334 62.100 -0.003 0.000 1.041 239 T CB 1.421 70.296 68.868 0.011 0.000 1.042 239 T HN 0.876 nan 8.240 nan 0.000 0.505 240 S N 1.808 117.459 115.700 -0.082 0.000 2.754 240 S HA 0.172 4.656 4.470 0.023 0.000 0.223 240 S C 0.522 174.795 174.600 -0.545 0.000 0.951 240 S CA -0.365 57.722 58.200 -0.187 0.000 0.954 240 S CB -0.405 62.767 63.200 -0.046 0.000 0.780 240 S HN 0.760 nan 8.310 nan 0.000 0.509 241 S N 0.612 116.036 115.700 -0.461 0.000 2.667 241 S HA 0.498 4.981 4.470 0.023 0.000 0.292 241 S C -0.989 173.512 174.600 -0.165 0.000 1.126 241 S CA -1.147 56.749 58.200 -0.508 0.000 0.881 241 S CB 0.737 63.637 63.200 -0.500 0.000 1.132 241 S HN 0.168 nan 8.310 nan 0.000 0.492 242 N N 1.384 120.038 118.700 -0.077 0.000 2.402 242 N HA 0.269 5.022 4.740 0.023 0.000 0.252 242 N C 0.912 176.471 175.510 0.083 0.000 1.118 242 N CA -0.041 53.024 53.050 0.026 0.000 0.945 242 N CB 1.076 39.593 38.487 0.050 0.000 1.147 242 N HN 0.797 nan 8.380 nan 0.000 0.495 243 T N -2.076 112.525 114.554 0.080 0.000 3.148 243 T HA -0.031 4.332 4.350 0.023 0.000 0.253 243 T C 0.928 175.703 174.700 0.125 0.000 1.134 243 T CA -0.151 62.012 62.100 0.105 0.000 1.051 243 T CB -0.396 68.510 68.868 0.065 0.000 0.959 243 T HN 0.450 nan 8.240 nan 0.000 0.525 244 T N -1.190 113.423 114.554 0.098 0.000 2.874 244 T HA 0.705 5.068 4.350 0.023 0.000 0.281 244 T C 1.781 176.496 174.700 0.025 0.000 0.994 244 T CA -0.342 61.786 62.100 0.047 0.000 1.015 244 T CB 1.223 70.093 68.868 0.003 0.000 1.028 244 T HN 0.109 nan 8.240 nan 0.000 0.523 245 A N 0.893 123.688 122.820 -0.043 0.000 2.042 245 A HA 0.006 4.340 4.320 0.023 0.000 0.222 245 A C 2.383 179.862 177.584 -0.176 0.000 1.167 245 A CA 2.021 53.983 52.037 -0.125 0.000 0.649 245 A CB -1.697 17.220 19.000 -0.138 0.000 0.809 245 A HN 1.119 nan 8.150 nan 0.000 0.457 246 G N -0.936 107.797 108.800 -0.111 0.000 2.471 246 G HA2 0.100 4.074 3.960 0.023 0.000 0.219 246 G HA3 0.100 4.074 3.960 0.023 0.000 0.219 246 G C 1.375 176.215 174.900 -0.100 0.000 1.125 246 G CA 1.032 46.068 45.100 -0.106 0.000 0.775 246 G HN 0.728 nan 8.290 nan 0.000 0.548 247 G N 0.407 109.175 108.800 -0.052 0.000 2.509 247 G HA2 -0.059 3.915 3.960 0.023 0.000 0.218 247 G HA3 -0.059 3.915 3.960 0.023 0.000 0.218 247 G C 1.640 176.469 174.900 -0.118 0.000 1.124 247 G CA 0.929 46.047 45.100 0.031 0.000 0.776 247 G HN 0.309 nan 8.290 nan 0.000 0.547 248 V N 1.289 120.892 119.914 -0.518 0.000 2.295 248 V HA -0.147 3.986 4.120 0.023 0.000 0.246 248 V C 3.250 179.078 176.094 -0.443 0.000 1.049 248 V CA 2.097 63.855 62.300 -0.904 0.000 1.024 248 V CB -0.727 30.480 31.823 -1.027 0.000 0.648 248 V HN 0.455 nan 8.190 nan 0.000 0.447 249 A N 0.641 123.281 122.820 -0.301 0.000 1.897 249 A HA -0.174 4.160 4.320 0.023 0.000 0.215 249 A C 2.490 180.034 177.584 -0.067 0.000 1.181 249 A CA 2.236 54.170 52.037 -0.172 0.000 0.620 249 A CB -0.908 18.000 19.000 -0.153 0.000 0.821 249 A HN 0.621 nan 8.150 nan 0.000 0.443 250 T N -3.086 111.445 114.554 -0.040 0.000 2.857 250 T HA 0.078 4.442 4.350 0.023 0.000 0.266 250 T C 1.701 176.443 174.700 0.070 0.000 1.048 250 T CA 1.448 63.559 62.100 0.019 0.000 1.139 250 T CB -0.557 68.329 68.868 0.029 0.000 0.874 250 T HN 0.378 nan 8.240 nan 0.000 0.455 251 G N 0.557 109.420 108.800 0.105 0.000 2.985 251 G HA2 0.225 4.199 3.960 0.023 0.000 0.209 251 G HA3 0.225 4.199 3.960 0.023 0.000 0.209 251 G C 1.437 176.463 174.900 0.210 0.000 1.165 251 G CA 0.656 45.875 45.100 0.199 0.000 0.776 251 G HN 0.719 nan 8.290 nan 0.000 0.541 252 S N -2.759 113.030 115.700 0.148 0.000 2.692 252 S HA 0.398 4.882 4.470 0.023 0.000 0.269 252 S C 1.622 176.293 174.600 0.120 0.000 1.080 252 S CA 1.028 59.336 58.200 0.181 0.000 1.058 252 S CB 0.426 63.810 63.200 0.307 0.000 0.982 252 S HN 1.399 nan 8.310 nan 0.000 0.534 253 G N 1.204 110.046 108.800 0.070 0.000 2.176 253 G HA2 -0.184 3.790 3.960 0.023 0.000 0.232 253 G HA3 -0.184 3.790 3.960 0.023 0.000 0.232 253 G C -0.183 174.752 174.900 0.058 0.000 0.986 253 G CA 0.085 45.218 45.100 0.055 0.000 0.643 253 G HN 0.835 nan 8.290 nan 0.000 0.522 254 L N 2.330 123.586 121.223 0.054 0.000 2.380 254 L HA 0.696 5.050 4.340 0.023 0.000 0.273 254 L C 1.121 178.007 176.870 0.026 0.000 1.138 254 L CA 0.350 55.242 54.840 0.086 0.000 0.832 254 L CB 0.764 42.867 42.059 0.072 0.000 1.124 254 L HN 0.454 nan 8.230 nan 0.000 0.454 255 G N 4.892 113.752 108.800 0.101 0.000 2.398 255 G HA2 0.255 4.229 3.960 0.023 0.000 0.246 255 G HA3 0.255 4.229 3.960 0.023 0.000 0.246 255 G C -1.874 172.889 174.900 -0.228 0.000 1.289 255 G CA -0.721 44.313 45.100 -0.109 0.000 0.869 255 G HN 0.718 nan 8.290 nan 0.000 0.543 256 P HA -0.138 nan 4.420 nan 0.000 0.216 256 P C 1.799 178.948 177.300 -0.251 0.000 1.150 256 P CA 0.994 63.962 63.100 -0.220 0.000 0.843 256 P CB 0.170 31.761 31.700 -0.181 0.000 0.787 257 R N -2.150 118.121 120.500 -0.383 0.000 2.357 257 R HA -0.059 4.294 4.340 0.023 0.000 0.202 257 R C 1.018 177.147 176.300 -0.284 0.000 1.047 257 R CA 0.773 56.653 56.100 -0.367 0.000 1.034 257 R CB -0.390 29.657 30.300 -0.423 0.000 0.875 257 R HN 0.351 nan 8.270 nan 0.000 0.473 258 Y N -0.543 119.731 120.300 -0.043 0.000 2.457 258 Y HA 0.132 4.695 4.550 0.023 0.000 0.263 258 Y C 0.721 176.610 175.900 -0.019 0.000 1.164 258 Y CA -0.928 57.164 58.100 -0.014 0.000 1.274 258 Y CB 0.338 38.802 38.460 0.007 0.000 1.097 258 Y HN -0.294 nan 8.280 nan 0.000 0.523 259 V N 2.555 122.486 119.914 0.029 0.000 2.439 259 V HA 0.002 4.136 4.120 0.023 0.000 0.271 259 V C 0.616 176.719 176.094 0.015 0.000 1.040 259 V CA 0.097 62.382 62.300 -0.025 0.000 1.002 259 V CB 0.827 32.564 31.823 -0.143 0.000 1.000 259 V HN 0.293 nan 8.190 nan 0.000 0.477 260 D N 2.814 123.254 120.400 0.066 0.000 2.324 260 D HA 0.055 4.709 4.640 0.023 0.000 0.212 260 D C -0.099 176.258 176.300 0.095 0.000 0.984 260 D CA 1.097 55.141 54.000 0.074 0.000 0.885 260 D CB 0.714 41.571 40.800 0.095 0.000 0.996 260 D HN 0.551 nan 8.370 nan 0.000 0.505 261 Y N 0.759 121.016 120.300 -0.071 0.000 2.401 261 Y HA 0.332 4.895 4.550 0.023 0.000 0.330 261 Y C -1.675 174.162 175.900 -0.104 0.000 1.071 261 Y CA -0.882 57.157 58.100 -0.102 0.000 1.049 261 Y CB 1.526 39.906 38.460 -0.134 0.000 1.239 261 Y HN -0.396 nan 8.280 nan 0.000 0.437 262 V N 7.583 127.312 119.914 -0.310 0.000 2.334 262 V HA 0.365 4.499 4.120 0.023 0.000 0.281 262 V C -0.781 175.166 176.094 -0.245 0.000 1.016 262 V CA -0.717 61.477 62.300 -0.176 0.000 0.832 262 V CB 1.207 32.914 31.823 -0.194 0.000 0.999 262 V HN 0.641 nan 8.190 nan 0.000 0.439 263 L N 5.232 126.478 121.223 0.038 0.000 2.264 263 L HA 0.804 5.157 4.340 0.023 0.000 0.289 263 L C 0.641 177.544 176.870 0.054 0.000 1.044 263 L CA 0.305 55.209 54.840 0.107 0.000 0.807 263 L CB 1.021 43.224 42.059 0.241 0.000 1.192 263 L HN 0.669 nan 8.230 nan 0.000 0.425 264 G N 6.447 115.271 108.800 0.041 0.000 2.319 264 G HA2 0.464 4.438 3.960 0.023 0.000 0.308 264 G HA3 0.464 4.438 3.960 0.023 0.000 0.308 264 G C -0.394 174.653 174.900 0.244 0.000 1.117 264 G CA -0.580 44.605 45.100 0.142 0.000 0.903 264 G HN 0.496 nan 8.290 nan 0.000 0.436 265 I N 2.821 123.470 120.570 0.132 0.000 2.396 265 I HA 0.213 4.397 4.170 0.023 0.000 0.289 265 I C -0.258 175.880 176.117 0.034 0.000 1.056 265 I CA -0.702 60.643 61.300 0.076 0.000 1.365 265 I CB 1.020 39.031 38.000 0.018 0.000 1.407 265 I HN 0.198 nan 8.210 nan 0.000 0.509 266 L N 7.677 128.887 121.223 -0.022 0.000 2.343 266 L HA 0.421 4.774 4.340 0.023 0.000 0.278 266 L C -0.017 176.783 176.870 -0.118 0.000 0.996 266 L CA -0.386 54.366 54.840 -0.147 0.000 0.831 266 L CB 1.124 42.919 42.059 -0.440 0.000 1.232 266 L HN 0.514 nan 8.230 nan 0.000 0.413 267 K N 3.123 123.452 120.400 -0.118 0.000 2.202 267 K HA 0.439 4.773 4.320 0.023 0.000 0.264 267 K C 1.068 177.617 176.600 -0.086 0.000 1.010 267 K CA 0.524 56.718 56.287 -0.155 0.000 0.940 267 K CB 1.570 33.895 32.500 -0.291 0.000 0.983 267 K HN 0.810 nan 8.250 nan 0.000 0.475 268 A N 3.361 126.180 122.820 -0.003 0.000 2.019 268 A HA -0.075 4.259 4.320 0.023 0.000 0.219 268 A C 0.157 178.000 177.584 0.432 0.000 1.164 268 A CA 1.232 53.446 52.037 0.295 0.000 0.644 268 A CB -0.519 18.762 19.000 0.468 0.000 0.805 268 A HN 0.719 nan 8.150 nan 0.000 0.449 269 Y N -3.695 116.739 120.300 0.222 0.000 2.965 269 Y HA 0.785 5.349 4.550 0.023 0.000 0.310 269 Y C -0.118 175.921 175.900 0.231 0.000 1.480 269 Y CA -1.592 56.649 58.100 0.236 0.000 1.094 269 Y CB 0.289 38.824 38.460 0.126 0.000 1.377 269 Y HN -0.161 nan 8.280 nan 0.000 0.514 270 S N -0.056 115.900 115.700 0.426 0.000 2.542 270 S HA 0.788 5.272 4.470 0.023 0.000 0.293 270 S C -0.967 173.838 174.600 0.342 0.000 1.089 270 S CA -0.549 57.884 58.200 0.388 0.000 0.961 270 S CB 1.753 65.373 63.200 0.701 0.000 1.062 270 S HN 0.910 nan 8.310 nan 0.000 0.483 271 T N -0.435 114.170 114.554 0.086 0.000 2.900 271 T HA 0.793 5.157 4.350 0.023 0.000 0.303 271 T C -0.971 173.489 174.700 -0.399 0.000 1.142 271 T CA -0.990 61.056 62.100 -0.090 0.000 1.007 271 T CB 1.935 70.786 68.868 -0.027 0.000 1.156 271 T HN 0.690 nan 8.240 nan 0.000 0.490 272 R N 0.793 120.964 120.500 -0.549 0.000 2.535 272 R HA 0.665 5.019 4.340 0.023 0.000 0.274 272 R C -2.223 173.854 176.300 -0.370 0.000 1.090 272 R CA -0.776 54.931 56.100 -0.654 0.000 0.930 272 R CB 2.338 31.780 30.300 -1.430 0.000 1.223 272 R HN 0.671 nan 8.270 nan 0.000 0.441 273 V N 4.597 124.368 119.914 -0.239 0.000 2.487 273 V HA 0.917 5.050 4.120 0.023 0.000 0.298 273 V C -0.256 175.757 176.094 -0.135 0.000 1.028 273 V CA 0.937 63.143 62.300 -0.156 0.000 0.860 273 V CB 1.159 32.929 31.823 -0.090 0.000 0.991 273 V HN 1.113 nan 8.190 nan 0.000 0.427 274 G N 4.576 113.301 108.800 -0.126 0.000 2.555 274 G HA2 0.434 4.408 3.960 0.023 0.000 0.686 274 G HA3 0.434 4.408 3.960 0.023 0.000 0.686 274 G C -0.105 174.699 174.900 -0.159 0.000 1.275 274 G CA -0.181 44.859 45.100 -0.100 0.000 0.871 274 G HN 1.977 nan 8.290 nan 0.000 0.603 275 A N -0.530 122.199 122.820 -0.152 0.000 2.429 275 A HA 1.019 5.353 4.320 0.023 0.000 0.242 275 A C 1.455 178.748 177.584 -0.485 0.000 1.088 275 A CA 1.711 53.559 52.037 -0.314 0.000 0.784 275 A CB 0.246 19.047 19.000 -0.331 0.000 1.038 275 A HN 2.984 nan 8.150 nan 0.000 0.501 276 G N -0.191 108.178 108.800 -0.718 0.000 2.375 276 G HA2 0.296 4.269 3.960 0.023 0.000 0.663 276 G HA3 0.296 4.269 3.960 0.023 0.000 0.663 276 G C -3.220 171.460 174.900 -0.366 0.000 1.391 276 G CA -0.428 44.306 45.100 -0.611 0.000 0.949 276 G HN 0.829 nan 8.290 nan 0.000 0.646 277 P HA 0.435 nan 4.420 nan 0.000 0.268 277 P C -0.999 176.211 177.300 -0.149 0.000 1.204 277 P CA 0.092 63.087 63.100 -0.175 0.000 0.768 277 P CB 0.659 32.212 31.700 -0.245 0.000 0.842 278 F N 6.069 125.897 119.950 -0.204 0.000 3.228 278 F HA 0.330 4.871 4.527 0.023 0.000 0.390 278 F C -2.191 173.614 175.800 0.008 0.000 1.235 278 F CA -3.123 54.733 58.000 -0.240 0.000 1.236 278 F CB 0.584 39.303 39.000 -0.468 0.000 1.855 278 F HN 0.092 nan 8.300 nan 0.000 0.647 279 P HA -0.181 nan 4.420 nan 0.000 0.214 279 P C 1.520 178.860 177.300 0.067 0.000 1.169 279 P CA 2.644 65.846 63.100 0.170 0.000 0.908 279 P CB 0.053 31.867 31.700 0.191 0.000 0.791 280 T N -3.312 111.316 114.554 0.123 0.000 3.284 280 T HA -0.003 4.360 4.350 0.023 0.000 0.252 280 T C 0.575 175.105 174.700 -0.283 0.000 1.144 280 T CA -0.181 62.023 62.100 0.172 0.000 1.021 280 T CB -0.969 68.191 68.868 0.486 0.000 0.984 280 T HN 0.182 nan 8.240 nan 0.000 0.545 281 E N 1.156 120.817 120.200 -0.899 0.000 2.465 281 E HA 0.168 4.531 4.350 0.023 0.000 0.260 281 E C -0.662 175.597 176.600 -0.568 0.000 0.980 281 E CA -0.180 55.513 56.400 -1.177 0.000 0.927 281 E CB 0.305 29.273 29.700 -1.221 0.000 0.934 281 E HN 0.489 nan 8.360 nan 0.000 0.459 282 L N 5.044 125.912 121.223 -0.592 0.000 2.309 282 L HA 0.274 4.628 4.340 0.023 0.000 0.282 282 L C -0.133 176.461 176.870 -0.460 0.000 1.036 282 L CA -0.553 54.079 54.840 -0.346 0.000 0.806 282 L CB 0.792 42.624 42.059 -0.378 0.000 1.220 282 L HN 0.705 nan 8.230 nan 0.000 0.429 283 F N -0.356 119.528 119.950 -0.110 0.000 2.724 283 F HA 0.110 4.651 4.527 0.023 0.000 0.310 283 F C 0.761 176.521 175.800 -0.067 0.000 1.107 283 F CA -0.830 57.119 58.000 -0.085 0.000 1.218 283 F CB 0.165 39.125 39.000 -0.066 0.000 1.042 283 F HN 0.496 nan 8.300 nan 0.000 0.540 284 D N -0.720 119.720 120.400 0.067 0.000 2.541 284 D HA 0.102 4.756 4.640 0.023 0.000 0.276 284 D C 1.304 177.593 176.300 -0.018 0.000 1.190 284 D CA -0.256 53.762 54.000 0.030 0.000 1.095 284 D CB 0.149 40.968 40.800 0.030 0.000 1.173 284 D HN -0.122 nan 8.370 nan 0.000 0.604 285 E N -0.372 119.816 120.200 -0.021 0.000 2.077 285 E HA -0.110 4.254 4.350 0.023 0.000 0.193 285 E C 2.015 178.587 176.600 -0.047 0.000 0.989 285 E CA 1.488 57.871 56.400 -0.028 0.000 0.800 285 E CB -0.957 28.723 29.700 -0.034 0.000 0.746 285 E HN 0.544 nan 8.360 nan 0.000 0.452 286 T N 0.683 115.179 114.554 -0.096 0.000 2.915 286 T HA -0.051 4.312 4.350 0.023 0.000 0.269 286 T C 1.842 176.418 174.700 -0.206 0.000 1.071 286 T CA 1.164 63.164 62.100 -0.166 0.000 1.132 286 T CB -0.342 68.392 68.868 -0.223 0.000 0.878 286 T HN 0.391 nan 8.240 nan 0.000 0.479 287 G N 1.234 109.911 108.800 -0.205 0.000 2.394 287 G HA2 -0.168 3.806 3.960 0.023 0.000 0.214 287 G HA3 -0.168 3.806 3.960 0.023 0.000 0.214 287 G C 1.465 176.264 174.900 -0.169 0.000 1.176 287 G CA 0.793 45.746 45.100 -0.244 0.000 0.786 287 G HN 0.463 nan 8.290 nan 0.000 0.533 288 E N 0.074 120.218 120.200 -0.094 0.000 2.110 288 E HA -0.110 4.254 4.350 0.023 0.000 0.193 288 E C 1.936 178.511 176.600 -0.041 0.000 0.988 288 E CA 0.680 57.044 56.400 -0.059 0.000 0.804 288 E CB -0.485 29.205 29.700 -0.017 0.000 0.745 288 E HN 0.361 nan 8.360 nan 0.000 0.458 289 F N 0.444 120.290 119.950 -0.173 0.000 2.102 289 F HA -0.104 4.437 4.527 0.023 0.000 0.298 289 F C 1.798 177.461 175.800 -0.230 0.000 1.105 289 F CA 1.483 59.376 58.000 -0.179 0.000 1.239 289 F CB -0.218 38.665 39.000 -0.194 0.000 0.991 289 F HN 0.038 nan 8.300 nan 0.000 0.474 290 L N -0.699 120.391 121.223 -0.223 0.000 2.046 290 L HA -0.264 4.090 4.340 0.023 0.000 0.208 290 L C 2.843 179.499 176.870 -0.358 0.000 1.077 290 L CA 1.310 55.868 54.840 -0.470 0.000 0.747 290 L CB -1.008 40.688 42.059 -0.606 0.000 0.896 290 L HN 0.449 nan 8.230 nan 0.000 0.432 291 C N 0.430 119.583 119.300 -0.245 0.000 2.436 291 C HA -0.163 4.311 4.460 0.023 0.000 0.277 291 C C 2.890 177.799 174.990 -0.136 0.000 1.241 291 C CA 1.020 59.920 59.018 -0.196 0.000 1.721 291 C CB -0.494 27.115 27.740 -0.219 0.000 2.043 291 C HN 0.401 nan 8.230 nan 0.000 0.472 292 K N -0.361 119.953 120.400 -0.143 0.000 2.001 292 K HA -0.158 4.176 4.320 0.023 0.000 0.208 292 K C 2.280 178.772 176.600 -0.180 0.000 1.048 292 K CA 1.713 57.941 56.287 -0.097 0.000 0.932 292 K CB -0.385 32.048 32.500 -0.112 0.000 0.715 292 K HN 0.352 nan 8.250 nan 0.000 0.437 293 Q N -0.163 119.394 119.800 -0.404 0.000 2.224 293 Q HA -0.057 4.297 4.340 0.023 0.000 0.203 293 Q C 1.615 177.488 176.000 -0.212 0.000 0.970 293 Q CA 1.464 57.001 55.803 -0.443 0.000 0.865 293 Q CB -0.130 28.050 28.738 -0.930 0.000 0.922 293 Q HN 0.421 nan 8.270 nan 0.000 0.445 294 G N -0.930 107.781 108.800 -0.148 0.000 3.088 294 G HA2 -0.058 3.916 3.960 0.023 0.000 0.217 294 G HA3 -0.058 3.916 3.960 0.023 0.000 0.217 294 G C 0.076 175.024 174.900 0.079 0.000 1.159 294 G CA 0.129 45.253 45.100 0.040 0.000 0.760 294 G HN 0.454 nan 8.290 nan 0.000 0.550 295 N N 0.992 119.731 118.700 0.065 0.000 2.705 295 N HA -0.153 4.601 4.740 0.023 0.000 0.255 295 N C -0.288 175.361 175.510 0.231 0.000 1.008 295 N CA 0.382 53.547 53.050 0.191 0.000 0.742 295 N CB -0.625 37.952 38.487 0.150 0.000 0.906 295 N HN 0.263 nan 8.380 nan 0.000 0.541 296 E N 0.838 121.058 120.200 0.034 0.000 1.791 296 E HA 0.108 4.472 4.350 0.023 0.000 0.263 296 E C -0.467 175.877 176.600 -0.427 0.000 1.213 296 E CA 0.478 56.811 56.400 -0.113 0.000 0.991 296 E CB -0.407 29.217 29.700 -0.127 0.000 1.068 296 E HN 0.319 nan 8.360 nan 0.000 0.417 297 F N -0.503 119.456 119.950 0.014 0.000 2.569 297 F HA 0.335 4.875 4.527 0.023 0.000 0.312 297 F C 1.139 176.952 175.800 0.021 0.000 1.109 297 F CA -1.163 56.844 58.000 0.010 0.000 0.919 297 F CB 1.650 40.654 39.000 0.007 0.000 1.211 297 F HN 0.251 nan 8.300 nan 0.000 0.446 298 G N 1.265 110.164 108.800 0.165 0.000 2.097 298 G HA2 0.229 4.203 3.960 0.023 0.000 0.256 298 G HA3 0.229 4.203 3.960 0.023 0.000 0.256 298 G C 0.791 175.774 174.900 0.139 0.000 1.082 298 G CA 0.298 45.469 45.100 0.118 0.000 0.956 298 G HN 1.017 nan 8.290 nan 0.000 0.420 299 A N 2.590 125.491 122.820 0.135 0.000 2.209 299 A HA 0.137 4.470 4.320 0.023 0.000 0.212 299 A C 2.107 179.830 177.584 0.232 0.000 1.158 299 A CA 1.895 54.026 52.037 0.157 0.000 0.742 299 A CB 0.106 19.187 19.000 0.135 0.000 0.790 299 A HN 0.590 nan 8.150 nan 0.000 0.472 300 T N -2.172 112.491 114.554 0.182 0.000 3.028 300 T HA 0.033 4.396 4.350 0.023 0.000 0.250 300 T C 1.812 176.540 174.700 0.047 0.000 0.979 300 T CA 1.175 63.358 62.100 0.138 0.000 1.004 300 T CB 0.183 69.112 68.868 0.103 0.000 1.120 300 T HN 0.631 nan 8.240 nan 0.000 0.482 301 T N -1.247 113.341 114.554 0.056 0.000 2.985 301 T HA 0.452 4.816 4.350 0.023 0.000 0.254 301 T C 1.863 176.600 174.700 0.061 0.000 1.021 301 T CA 0.839 62.962 62.100 0.038 0.000 0.957 301 T CB 0.266 69.149 68.868 0.024 0.000 1.047 301 T HN 0.494 nan 8.240 nan 0.000 0.511 302 G N 2.152 111.009 108.800 0.095 0.000 2.184 302 G HA2 -0.287 3.687 3.960 0.023 0.000 0.264 302 G HA3 -0.287 3.687 3.960 0.023 0.000 0.264 302 G C 0.189 175.204 174.900 0.192 0.000 0.975 302 G CA -0.020 45.158 45.100 0.130 0.000 0.642 302 G HN 0.679 nan 8.290 nan 0.000 0.536 303 R N 0.306 120.884 120.500 0.131 0.000 2.590 303 R HA 0.308 4.662 4.340 0.023 0.000 0.274 303 R C 1.020 177.366 176.300 0.078 0.000 1.061 303 R CA -0.470 55.691 56.100 0.102 0.000 1.081 303 R CB 0.512 30.831 30.300 0.031 0.000 0.984 303 R HN 0.339 nan 8.270 nan 0.000 0.448 304 R N 3.316 123.824 120.500 0.014 0.000 2.449 304 R HA 0.006 4.360 4.340 0.023 0.000 0.296 304 R C -0.380 175.750 176.300 -0.283 0.000 1.047 304 R CA 0.076 55.966 56.100 -0.350 0.000 1.018 304 R CB 0.481 30.619 30.300 -0.270 0.000 0.962 304 R HN 0.486 nan 8.270 nan 0.000 0.428 305 R N 3.998 124.289 120.500 -0.348 0.000 2.441 305 R HA 0.153 4.506 4.340 0.023 0.000 0.284 305 R C -0.091 176.087 176.300 -0.203 0.000 1.070 305 R CA -0.411 55.559 56.100 -0.217 0.000 1.047 305 R CB 0.863 31.066 30.300 -0.161 0.000 1.016 305 R HN 0.517 nan 8.270 nan 0.000 0.477 306 R N 0.886 121.293 120.500 -0.155 0.000 2.438 306 R HA 0.111 4.465 4.340 0.023 0.000 0.287 306 R C 0.247 176.581 176.300 0.057 0.000 1.077 306 R CA 0.033 56.081 56.100 -0.087 0.000 1.034 306 R CB 0.712 30.992 30.300 -0.034 0.000 0.993 306 R HN 0.650 nan 8.270 nan 0.000 0.459 307 T N -1.032 113.524 114.554 0.004 0.000 2.950 307 T HA 0.865 5.229 4.350 0.023 0.000 0.288 307 T C 0.288 174.964 174.700 -0.041 0.000 1.035 307 T CA -0.701 61.443 62.100 0.073 0.000 1.028 307 T CB 2.258 71.083 68.868 -0.070 0.000 1.109 307 T HN 0.692 nan 8.240 nan 0.000 0.514 308 G N -0.877 107.952 108.800 0.048 0.000 2.441 308 G HA2 0.464 4.438 3.960 0.023 0.000 0.294 308 G HA3 0.464 4.438 3.960 0.023 0.000 0.294 308 G C -1.955 172.958 174.900 0.021 0.000 1.393 308 G CA -1.279 43.712 45.100 -0.181 0.000 0.796 308 G HN 0.753 nan 8.290 nan 0.000 0.494 309 W N -0.500 120.905 121.300 0.175 0.000 2.161 309 W HA 0.527 5.201 4.660 0.023 0.000 0.344 309 W C 0.742 177.483 176.519 0.370 0.000 1.262 309 W CA -0.520 56.971 57.345 0.243 0.000 1.270 309 W CB 0.868 30.424 29.460 0.160 0.000 1.126 309 W HN 0.432 nan 8.180 nan 0.000 0.598 310 L N 3.192 124.802 121.223 0.645 0.000 2.499 310 L HA 0.001 4.355 4.340 0.023 0.000 0.273 310 L C -0.071 177.064 176.870 0.442 0.000 1.195 310 L CA 0.679 55.800 54.840 0.468 0.000 0.882 310 L CB -0.068 42.213 42.059 0.370 0.000 1.133 310 L HN 0.259 nan 8.230 nan 0.000 0.483 311 D N 3.249 123.890 120.400 0.401 0.000 2.467 311 D HA 0.158 4.811 4.640 0.023 0.000 0.220 311 D C 0.823 177.246 176.300 0.206 0.000 1.103 311 D CA -0.097 54.128 54.000 0.375 0.000 0.886 311 D CB 1.252 42.367 40.800 0.525 0.000 1.025 311 D HN 0.740 nan 8.370 nan 0.000 0.514 312 T N 2.052 116.693 114.554 0.145 0.000 2.833 312 T HA -0.092 4.272 4.350 0.023 0.000 0.269 312 T C 1.988 176.693 174.700 0.007 0.000 1.054 312 T CA 0.920 63.054 62.100 0.056 0.000 1.135 312 T CB 0.241 69.134 68.868 0.042 0.000 0.869 312 T HN 0.286 nan 8.240 nan 0.000 0.466 313 V N 1.659 121.548 119.914 -0.042 0.000 2.261 313 V HA -0.161 3.973 4.120 0.023 0.000 0.246 313 V C 2.880 178.921 176.094 -0.088 0.000 1.047 313 V CA 1.780 63.961 62.300 -0.199 0.000 1.015 313 V CB -1.236 30.188 31.823 -0.665 0.000 0.642 313 V HN 0.509 nan 8.190 nan 0.000 0.446 314 A N -0.282 122.575 122.820 0.061 0.000 1.933 314 A HA -0.141 4.193 4.320 0.023 0.000 0.218 314 A C 2.387 179.980 177.584 0.016 0.000 1.175 314 A CA 1.959 54.073 52.037 0.128 0.000 0.628 314 A CB -0.680 18.452 19.000 0.219 0.000 0.814 314 A HN 0.331 nan 8.150 nan 0.000 0.444 315 V N -0.078 119.842 119.914 0.010 0.000 2.343 315 V HA -0.253 3.881 4.120 0.023 0.000 0.247 315 V C 2.599 178.728 176.094 0.058 0.000 1.051 315 V CA 2.157 64.467 62.300 0.017 0.000 1.036 315 V CB -0.784 31.043 31.823 0.006 0.000 0.654 315 V HN 0.518 nan 8.190 nan 0.000 0.451 316 R N -0.351 120.168 120.500 0.033 0.000 2.120 316 R HA -0.198 4.156 4.340 0.023 0.000 0.234 316 R C 2.481 178.776 176.300 -0.008 0.000 1.123 316 R CA 1.510 57.620 56.100 0.017 0.000 0.975 316 R CB -0.302 29.988 30.300 -0.017 0.000 0.866 316 R HN 0.317 nan 8.270 nan 0.000 0.446 317 R N 0.912 121.406 120.500 -0.009 0.000 2.096 317 R HA -0.056 4.298 4.340 0.023 0.000 0.235 317 R C 1.907 178.190 176.300 -0.029 0.000 1.127 317 R CA 1.791 57.884 56.100 -0.012 0.000 0.968 317 R CB -0.556 29.762 30.300 0.031 0.000 0.861 317 R HN 0.205 nan 8.270 nan 0.000 0.440 318 A N -0.226 122.582 122.820 -0.020 0.000 1.902 318 A HA -0.079 4.255 4.320 0.023 0.000 0.217 318 A C 2.326 179.886 177.584 -0.040 0.000 1.181 318 A CA 1.657 53.677 52.037 -0.028 0.000 0.623 318 A CB -0.753 18.244 19.000 -0.005 0.000 0.818 318 A HN 0.179 nan 8.150 nan 0.000 0.443 319 V N 0.664 120.564 119.914 -0.023 0.000 2.282 319 V HA -0.367 3.767 4.120 0.023 0.000 0.249 319 V C 2.839 178.861 176.094 -0.120 0.000 1.057 319 V CA 2.530 64.772 62.300 -0.096 0.000 1.032 319 V CB -0.856 30.920 31.823 -0.079 0.000 0.645 319 V HN 0.876 nan 8.190 nan 0.000 0.447 320 Q N -0.265 119.479 119.800 -0.094 0.000 2.046 320 Q HA -0.171 4.183 4.340 0.023 0.000 0.200 320 Q C 2.265 178.190 176.000 -0.126 0.000 0.975 320 Q CA 1.860 57.601 55.803 -0.103 0.000 0.836 320 Q CB -0.246 28.442 28.738 -0.082 0.000 0.896 320 Q HN 0.607 nan 8.270 nan 0.000 0.428 321 L N 0.988 122.129 121.223 -0.137 0.000 2.083 321 L HA -0.142 4.212 4.340 0.023 0.000 0.209 321 L C 1.756 178.527 176.870 -0.165 0.000 1.083 321 L CA 1.015 55.741 54.840 -0.190 0.000 0.752 321 L CB -0.377 41.552 42.059 -0.217 0.000 0.899 321 L HN 0.326 nan 8.230 nan 0.000 0.433 322 N N -0.519 118.100 118.700 -0.136 0.000 2.280 322 N HA -0.020 4.734 4.740 0.023 0.000 0.192 322 N C 0.586 176.003 175.510 -0.155 0.000 1.109 322 N CA 0.905 53.876 53.050 -0.132 0.000 0.855 322 N CB 0.392 38.816 38.487 -0.106 0.000 0.974 322 N HN 0.291 nan 8.380 nan 0.000 0.482 323 S N 0.006 115.609 115.700 -0.162 0.000 3.631 323 S HA -0.206 4.278 4.470 0.023 0.000 0.366 323 S C 0.269 174.731 174.600 -0.230 0.000 0.993 323 S CA 0.146 58.240 58.200 -0.177 0.000 1.167 323 S CB -2.635 60.470 63.200 -0.158 0.000 0.909 323 S HN 0.331 nan 8.310 nan 0.000 0.478 324 L N 0.633 121.700 121.223 -0.261 0.000 2.543 324 L HA 0.074 4.427 4.340 0.023 0.000 0.285 324 L C 1.606 178.215 176.870 -0.435 0.000 1.236 324 L CA 0.443 55.068 54.840 -0.359 0.000 0.871 324 L CB 0.240 42.037 42.059 -0.437 0.000 1.121 324 L HN 0.524 nan 8.230 nan 0.000 0.501 325 S N 0.530 115.874 115.700 -0.593 0.000 2.499 325 S HA 0.278 4.761 4.470 0.023 0.000 0.225 325 S C 0.468 174.717 174.600 -0.586 0.000 1.050 325 S CA 0.390 58.168 58.200 -0.703 0.000 0.928 325 S CB 0.949 63.351 63.200 -1.329 0.000 0.803 325 S HN 0.902 nan 8.310 nan 0.000 0.506 326 G N 0.166 108.636 108.800 -0.550 0.000 2.559 326 G HA2 0.581 4.555 3.960 0.023 0.000 0.291 326 G HA3 0.581 4.555 3.960 0.023 0.000 0.291 326 G C -1.937 172.817 174.900 -0.244 0.000 1.424 326 G CA -0.645 44.282 45.100 -0.287 0.000 0.786 326 G HN 0.057 nan 8.290 nan 0.000 0.485 327 F N -0.746 119.205 119.950 0.000 0.000 2.575 327 F HA 0.732 5.273 4.527 0.023 0.000 0.330 327 F C 0.280 176.092 175.800 0.021 0.000 1.056 327 F CA -1.332 56.667 58.000 -0.001 0.000 0.964 327 F CB 2.345 41.336 39.000 -0.016 0.000 1.258 327 F HN 0.563 nan 8.300 nan 0.000 0.484 328 C N 4.149 123.604 119.300 0.258 0.000 2.383 328 C HA 0.723 5.197 4.460 0.023 0.000 0.330 328 C C -1.142 173.892 174.990 0.074 0.000 1.168 328 C CA -0.809 58.286 59.018 0.129 0.000 1.374 328 C CB -0.540 27.254 27.740 0.089 0.000 2.014 328 C HN 0.717 nan 8.230 nan 0.000 0.439 329 L N 7.231 128.482 121.223 0.047 0.000 2.290 329 L HA 0.703 5.057 4.340 0.023 0.000 0.284 329 L C 0.643 177.533 176.870 0.032 0.000 1.078 329 L CA 0.975 55.821 54.840 0.010 0.000 0.815 329 L CB 1.404 43.472 42.059 0.016 0.000 1.162 329 L HN 0.910 nan 8.230 nan 0.000 0.435 330 T N 0.720 115.286 114.554 0.020 0.000 2.930 330 T HA 0.500 4.864 4.350 0.023 0.000 0.290 330 T C -0.022 174.715 174.700 0.062 0.000 1.052 330 T CA -0.704 61.414 62.100 0.031 0.000 1.017 330 T CB 1.370 70.237 68.868 -0.001 0.000 1.137 330 T HN 0.635 nan 8.240 nan 0.000 0.511 331 K N -0.038 120.421 120.400 0.097 0.000 3.069 331 K HA -0.171 4.163 4.320 0.023 0.000 0.267 331 K C 0.753 177.527 176.600 0.289 0.000 1.082 331 K CA 0.549 56.946 56.287 0.184 0.000 0.782 331 K CB -1.756 30.839 32.500 0.158 0.000 1.230 331 K HN 0.534 nan 8.250 nan 0.000 0.488 332 L N 2.051 123.431 121.223 0.262 0.000 2.083 332 L HA -0.177 4.177 4.340 0.023 0.000 0.209 332 L C 2.269 179.377 176.870 0.396 0.000 1.083 332 L CA 2.494 57.547 54.840 0.355 0.000 0.752 332 L CB -0.299 41.926 42.059 0.277 0.000 0.899 332 L HN 0.400 nan 8.230 nan 0.000 0.433 333 D N -1.217 119.374 120.400 0.318 0.000 2.265 333 D HA -0.179 4.475 4.640 0.023 0.000 0.208 333 D C 1.840 178.322 176.300 0.304 0.000 0.977 333 D CA 1.455 55.662 54.000 0.344 0.000 0.871 333 D CB -0.483 40.535 40.800 0.365 0.000 0.925 333 D HN 0.365 nan 8.370 nan 0.000 0.485 334 V N 1.088 121.165 119.914 0.271 0.000 2.667 334 V HA -0.136 3.998 4.120 0.023 0.000 0.252 334 V C 2.555 178.703 176.094 0.089 0.000 1.065 334 V CA 0.750 63.135 62.300 0.143 0.000 1.083 334 V CB -0.415 31.510 31.823 0.170 0.000 0.692 334 V HN 0.240 nan 8.190 nan 0.000 0.468 335 L N -0.450 120.863 121.223 0.150 0.000 2.552 335 L HA 0.033 4.387 4.340 0.023 0.000 0.227 335 L C 0.342 177.102 176.870 -0.182 0.000 1.146 335 L CA 0.101 54.935 54.840 -0.011 0.000 0.858 335 L CB -0.558 41.457 42.059 -0.074 0.000 0.969 335 L HN 0.314 nan 8.230 nan 0.000 0.451 336 D N 0.830 121.246 120.400 0.027 0.000 2.488 336 D HA 0.238 4.891 4.640 0.023 0.000 0.238 336 D C 1.267 177.556 176.300 -0.019 0.000 1.138 336 D CA 1.339 55.336 54.000 -0.005 0.000 0.873 336 D CB 1.062 41.990 40.800 0.215 0.000 1.183 336 D HN 0.250 nan 8.370 nan 0.000 0.458 337 G N 1.497 110.214 108.800 -0.138 0.000 2.241 337 G HA2 -0.260 3.713 3.960 0.023 0.000 0.244 337 G HA3 -0.260 3.713 3.960 0.023 0.000 0.244 337 G C 0.380 175.121 174.900 -0.264 0.000 0.998 337 G CA -0.222 44.808 45.100 -0.116 0.000 0.621 337 G HN 0.474 nan 8.290 nan 0.000 0.519 338 L N 1.022 122.020 121.223 -0.376 0.000 2.453 338 L HA 0.260 4.613 4.340 0.023 0.000 0.272 338 L C 1.859 178.545 176.870 -0.307 0.000 1.182 338 L CA -0.630 53.969 54.840 -0.401 0.000 0.858 338 L CB 0.648 42.488 42.059 -0.365 0.000 1.120 338 L HN -0.039 nan 8.230 nan 0.000 0.474 339 K N 1.904 122.166 120.400 -0.231 0.000 2.097 339 K HA 0.043 4.377 4.320 0.023 0.000 0.205 339 K C 0.046 176.556 176.600 -0.151 0.000 1.050 339 K CA 1.134 57.325 56.287 -0.160 0.000 0.938 339 K CB 0.062 32.488 32.500 -0.124 0.000 0.718 339 K HN 0.618 nan 8.250 nan 0.000 0.442 340 E N -0.272 119.829 120.200 -0.164 0.000 2.366 340 E HA 0.291 4.655 4.350 0.023 0.000 0.278 340 E C -1.374 175.102 176.600 -0.206 0.000 0.923 340 E CA -0.749 55.546 56.400 -0.175 0.000 0.761 340 E CB 2.818 32.420 29.700 -0.163 0.000 1.231 340 E HN -0.101 nan 8.360 nan 0.000 0.443 341 V N -1.165 118.576 119.914 -0.287 0.000 2.680 341 V HA 0.677 4.811 4.120 0.023 0.000 0.309 341 V C -0.792 174.938 176.094 -0.607 0.000 1.052 341 V CA -0.858 61.225 62.300 -0.362 0.000 0.908 341 V CB 1.727 33.401 31.823 -0.248 0.000 1.001 341 V HN 0.551 nan 8.190 nan 0.000 0.431 342 K N 3.788 123.449 120.400 -1.231 0.000 2.259 342 K HA 0.792 5.125 4.320 0.023 0.000 0.249 342 K C -1.451 175.025 176.600 -0.206 0.000 0.942 342 K CA -0.705 55.041 56.287 -0.902 0.000 0.816 342 K CB 2.527 33.977 32.500 -1.751 0.000 1.155 342 K HN 0.673 nan 8.250 nan 0.000 0.428 343 L N 1.946 123.213 121.223 0.075 0.000 2.349 343 L HA 0.333 4.686 4.340 0.023 0.000 0.278 343 L C -0.432 176.626 176.870 0.314 0.000 0.996 343 L CA -1.024 53.966 54.840 0.250 0.000 0.825 343 L CB 1.806 43.972 42.059 0.178 0.000 1.243 343 L HN 0.738 nan 8.230 nan 0.000 0.412 344 C N 4.564 124.092 119.300 0.379 0.000 2.619 344 C HA 0.209 4.682 4.460 0.023 0.000 0.389 344 C C 1.720 176.776 174.990 0.110 0.000 1.314 344 C CA -0.325 58.814 59.018 0.201 0.000 1.678 344 C CB -0.353 27.526 27.740 0.232 0.000 2.398 344 C HN 0.717 nan 8.230 nan 0.000 0.582 345 V N 3.821 123.763 119.914 0.047 0.000 3.590 345 V HA 0.571 4.705 4.120 0.023 0.000 0.265 345 V C 0.792 176.861 176.094 -0.042 0.000 1.239 345 V CA 0.915 63.221 62.300 0.010 0.000 1.117 345 V CB -1.159 30.675 31.823 0.018 0.000 0.818 345 V HN 1.328 nan 8.190 nan 0.000 0.451 346 A N -1.161 121.632 122.820 -0.044 0.000 2.586 346 A HA 0.749 5.083 4.320 0.023 0.000 0.291 346 A C -1.974 175.650 177.584 0.065 0.000 1.062 346 A CA -0.533 51.459 52.037 -0.076 0.000 0.666 346 A CB 0.887 19.861 19.000 -0.043 0.000 1.281 346 A HN 0.126 nan 8.150 nan 0.000 0.421 347 Y N 0.075 120.341 120.300 -0.056 0.000 2.409 347 Y HA 0.733 5.297 4.550 0.023 0.000 0.339 347 Y C 0.518 176.383 175.900 -0.058 0.000 1.033 347 Y CA -1.180 56.882 58.100 -0.063 0.000 1.094 347 Y CB 1.711 40.122 38.460 -0.082 0.000 1.210 347 Y HN 0.734 nan 8.280 nan 0.000 0.456 348 R N 3.495 124.056 120.500 0.102 0.000 2.204 348 R HA 0.376 4.730 4.340 0.023 0.000 0.341 348 R C -0.771 175.539 176.300 0.017 0.000 1.035 348 R CA -0.398 55.724 56.100 0.038 0.000 0.887 348 R CB 0.024 30.331 30.300 0.011 0.000 1.114 348 R HN 0.477 nan 8.270 nan 0.000 0.473 349 M N 6.082 125.693 119.600 0.018 0.000 2.226 349 M HA 0.212 4.706 4.480 0.023 0.000 0.324 349 M C -1.388 174.909 176.300 -0.004 0.000 1.112 349 M CA -2.543 52.756 55.300 -0.002 0.000 1.176 349 M CB 0.311 32.911 32.600 -0.001 0.000 1.430 349 M HN 0.371 nan 8.290 nan 0.000 0.462 350 P HA -0.136 nan 4.420 nan 0.000 0.223 350 P C 0.236 177.538 177.300 0.003 0.000 1.144 350 P CA 1.162 64.262 63.100 0.001 0.000 0.783 350 P CB -0.000 31.703 31.700 0.006 0.000 0.771 351 D N -2.423 117.978 120.400 0.002 0.000 2.342 351 D HA 0.150 4.804 4.640 0.023 0.000 0.221 351 D C 1.412 177.714 176.300 0.003 0.000 1.101 351 D CA 0.187 54.189 54.000 0.003 0.000 0.837 351 D CB -0.651 40.150 40.800 0.003 0.000 0.938 351 D HN 0.181 nan 8.370 nan 0.000 0.508 352 G N 0.541 109.342 108.800 0.003 0.000 2.268 352 G HA2 -0.314 3.660 3.960 0.023 0.000 0.240 352 G HA3 -0.314 3.660 3.960 0.023 0.000 0.240 352 G C 0.414 175.316 174.900 0.004 0.000 1.010 352 G CA -0.137 44.965 45.100 0.003 0.000 0.618 352 G HN 0.458 nan 8.290 nan 0.000 0.516 353 R N 1.195 121.697 120.500 0.003 0.000 2.594 353 R HA 0.425 4.779 4.340 0.023 0.000 0.272 353 R C 0.101 176.406 176.300 0.008 0.000 1.074 353 R CA 0.000 56.102 56.100 0.003 0.000 1.105 353 R CB 0.713 31.012 30.300 -0.000 0.000 1.008 353 R HN 0.411 nan 8.270 nan 0.000 0.472 354 E N 3.290 123.493 120.200 0.005 0.000 2.055 354 E HA 0.203 4.567 4.350 0.023 0.000 0.274 354 E C -0.718 175.881 176.600 -0.001 0.000 0.949 354 E CA -0.624 55.782 56.400 0.009 0.000 0.775 354 E CB 1.042 30.744 29.700 0.003 0.000 1.097 354 E HN 0.415 nan 8.360 nan 0.000 0.404 355 V N 1.777 121.694 119.914 0.006 0.000 2.975 355 V HA 0.569 4.703 4.120 0.023 0.000 0.318 355 V C 0.471 176.512 176.094 -0.088 0.000 1.077 355 V CA -0.210 62.072 62.300 -0.030 0.000 1.000 355 V CB 1.553 33.362 31.823 -0.023 0.000 1.066 355 V HN 0.695 nan 8.190 nan 0.000 0.452 356 T N -1.580 112.903 114.554 -0.118 0.000 3.200 356 T HA 0.336 4.700 4.350 0.023 0.000 0.284 356 T C 0.450 175.029 174.700 -0.202 0.000 1.009 356 T CA 0.426 62.424 62.100 -0.171 0.000 0.907 356 T CB -0.698 68.106 68.868 -0.107 0.000 1.120 356 T HN 1.210 nan 8.240 nan 0.000 0.534 357 T N 0.107 114.545 114.554 -0.195 0.000 2.924 357 T HA 0.686 5.049 4.350 0.023 0.000 0.291 357 T C -0.141 174.437 174.700 -0.204 0.000 1.045 357 T CA -0.686 61.317 62.100 -0.163 0.000 1.015 357 T CB 1.788 70.602 68.868 -0.090 0.000 1.103 357 T HN 0.250 nan 8.240 nan 0.000 0.496 358 T N -0.189 114.279 114.554 -0.142 0.000 2.928 358 T HA 0.669 5.033 4.350 0.023 0.000 0.284 358 T C -2.715 171.870 174.700 -0.191 0.000 1.008 358 T CA -1.737 60.274 62.100 -0.149 0.000 1.057 358 T CB 0.491 69.396 68.868 0.062 0.000 1.018 358 T HN 0.444 nan 8.240 nan 0.000 0.493 359 P HA 0.302 nan 4.420 nan 0.000 0.272 359 P C 0.488 177.789 177.300 0.002 0.000 1.240 359 P CA -0.689 62.174 63.100 -0.395 0.000 0.791 359 P CB 0.648 31.835 31.700 -0.855 0.000 0.978 360 L N 0.250 121.580 121.223 0.178 0.000 2.292 360 L HA 0.264 4.618 4.340 0.023 0.000 0.196 360 L C 1.173 178.349 176.870 0.510 0.000 1.246 360 L CA 0.091 55.134 54.840 0.339 0.000 0.864 360 L CB -1.219 40.951 42.059 0.186 0.000 1.044 360 L HN 0.331 nan 8.230 nan 0.000 0.504 361 A N -0.022 123.009 122.820 0.351 0.000 2.520 361 A HA 0.277 4.610 4.320 0.023 0.000 0.235 361 A C 1.340 179.221 177.584 0.496 0.000 1.065 361 A CA 0.570 52.824 52.037 0.362 0.000 0.764 361 A CB 0.329 19.482 19.000 0.255 0.000 1.002 361 A HN 0.509 nan 8.150 nan 0.000 0.502 362 A N 1.216 124.265 122.820 0.382 0.000 1.948 362 A HA -0.207 4.126 4.320 0.023 0.000 0.220 362 A C 1.641 179.460 177.584 0.392 0.000 1.177 362 A CA 2.262 54.504 52.037 0.342 0.000 0.636 362 A CB -0.579 18.639 19.000 0.364 0.000 0.815 362 A HN 0.837 nan 8.150 nan 0.000 0.449 363 D N 0.083 120.671 120.400 0.315 0.000 2.144 363 D HA -0.103 4.551 4.640 0.023 0.000 0.199 363 D C 1.087 177.534 176.300 0.244 0.000 0.984 363 D CA 1.106 55.253 54.000 0.245 0.000 0.834 363 D CB -0.381 40.528 40.800 0.181 0.000 0.955 363 D HN 0.465 nan 8.370 nan 0.000 0.465 364 D N -0.947 119.615 120.400 0.270 0.000 2.378 364 D HA -0.097 4.557 4.640 0.023 0.000 0.227 364 D C 1.228 177.610 176.300 0.136 0.000 1.012 364 D CA 0.222 54.322 54.000 0.167 0.000 0.905 364 D CB 0.012 40.877 40.800 0.109 0.000 0.895 364 D HN 0.382 nan 8.370 nan 0.000 0.532 365 W N 1.923 123.278 121.300 0.093 0.000 2.812 365 W HA 0.040 4.714 4.660 0.023 0.000 0.263 365 W C 0.889 177.427 176.519 0.031 0.000 1.284 365 W CA -0.312 57.074 57.345 0.067 0.000 1.430 365 W CB 0.133 29.654 29.460 0.101 0.000 1.088 365 W HN -0.189 nan 8.180 nan 0.000 0.623 366 K N 0.629 121.179 120.400 0.250 0.000 2.472 366 K HA 0.322 4.656 4.320 0.023 0.000 0.280 366 K C 1.075 177.728 176.600 0.087 0.000 1.028 366 K CA 0.968 57.344 56.287 0.149 0.000 1.045 366 K CB 0.305 32.878 32.500 0.122 0.000 0.902 366 K HN 0.159 nan 8.250 nan 0.000 0.478 367 G N 1.398 110.235 108.800 0.061 0.000 2.195 367 G HA2 -0.262 3.711 3.960 0.023 0.000 0.246 367 G HA3 -0.262 3.711 3.960 0.023 0.000 0.246 367 G C 0.106 175.004 174.900 -0.002 0.000 0.984 367 G CA -0.033 45.082 45.100 0.026 0.000 0.633 367 G HN 0.535 nan 8.290 nan 0.000 0.525 368 V N 1.794 121.697 119.914 -0.018 0.000 2.655 368 V HA 0.437 4.570 4.120 0.023 0.000 0.300 368 V C 0.265 176.291 176.094 -0.113 0.000 1.044 368 V CA 0.212 62.443 62.300 -0.115 0.000 1.095 368 V CB 1.523 33.184 31.823 -0.270 0.000 0.952 368 V HN 0.327 nan 8.190 nan 0.000 0.485 369 E N 6.095 126.228 120.200 -0.112 0.000 2.210 369 E HA 0.412 4.776 4.350 0.023 0.000 0.266 369 E C -2.597 173.949 176.600 -0.090 0.000 0.883 369 E CA -1.976 54.380 56.400 -0.073 0.000 0.761 369 E CB 2.358 32.041 29.700 -0.028 0.000 1.156 369 E HN 0.414 nan 8.360 nan 0.000 0.412 370 P HA 0.280 nan 4.420 nan 0.000 0.275 370 P C -0.166 176.926 177.300 -0.346 0.000 1.227 370 P CA -0.188 62.788 63.100 -0.207 0.000 0.781 370 P CB 1.023 32.485 31.700 -0.397 0.000 0.906 371 I N 3.539 123.957 120.570 -0.253 0.000 2.359 371 I HA 0.220 4.404 4.170 0.023 0.000 0.284 371 I C 0.276 176.261 176.117 -0.219 0.000 1.018 371 I CA -0.831 60.358 61.300 -0.184 0.000 1.173 371 I CB 0.353 38.325 38.000 -0.047 0.000 1.326 371 I HN 0.270 nan 8.210 nan 0.000 0.462 372 Y N 4.243 124.558 120.300 0.025 0.000 2.289 372 Y HA 0.350 4.913 4.550 0.023 0.000 0.332 372 Y C 0.577 176.455 175.900 -0.037 0.000 1.324 372 Y CA -0.666 57.419 58.100 -0.026 0.000 1.478 372 Y CB 0.543 38.939 38.460 -0.108 0.000 1.378 372 Y HN 0.455 nan 8.280 nan 0.000 0.558 373 E N -0.056 120.238 120.200 0.158 0.000 2.317 373 E HA 0.303 4.667 4.350 0.023 0.000 0.270 373 E C -1.703 174.893 176.600 -0.007 0.000 0.899 373 E CA -0.497 55.940 56.400 0.061 0.000 0.814 373 E CB 0.862 30.600 29.700 0.064 0.000 1.296 373 E HN 0.617 nan 8.360 nan 0.000 0.404 374 T N 4.860 119.384 114.554 -0.050 0.000 2.845 374 T HA 0.477 4.841 4.350 0.023 0.000 0.288 374 T C 0.036 174.698 174.700 -0.063 0.000 0.980 374 T CA -0.191 61.832 62.100 -0.130 0.000 1.071 374 T CB 0.695 69.477 68.868 -0.144 0.000 0.941 374 T HN 0.425 nan 8.240 nan 0.000 0.487 375 M N 3.836 123.393 119.600 -0.071 0.000 2.572 375 M HA 0.410 4.904 4.480 0.023 0.000 0.299 375 M C -2.475 173.811 176.300 -0.022 0.000 1.205 375 M CA -2.511 52.794 55.300 0.009 0.000 0.876 375 M CB 2.845 35.515 32.600 0.117 0.000 1.728 375 M HN 0.298 nan 8.290 nan 0.000 0.458 376 P HA 0.142 nan 4.420 nan 0.000 0.276 376 P C -0.370 176.949 177.300 0.033 0.000 1.230 376 P CA 0.041 63.150 63.100 0.016 0.000 0.776 376 P CB 0.745 32.478 31.700 0.054 0.000 0.888 377 G N 2.331 111.076 108.800 -0.093 0.000 2.494 377 G HA2 0.486 4.460 3.960 0.023 0.000 0.270 377 G HA3 0.486 4.460 3.960 0.023 0.000 0.270 377 G C -1.261 173.649 174.900 0.016 0.000 1.423 377 G CA -0.742 44.179 45.100 -0.299 0.000 1.055 377 G HN 0.683 nan 8.290 nan 0.000 0.536 378 W N -3.201 118.086 121.300 -0.023 0.000 3.138 378 W HA 0.673 5.347 4.660 0.023 0.000 0.331 378 W C 0.498 177.022 176.519 0.008 0.000 1.166 378 W CA -0.568 56.777 57.345 -0.001 0.000 1.212 378 W CB 1.489 30.956 29.460 0.012 0.000 1.399 378 W HN 0.397 nan 8.180 nan 0.000 0.514 379 S N 0.218 116.039 115.700 0.201 0.000 2.439 379 S HA 0.022 4.506 4.470 0.023 0.000 0.224 379 S C 0.338 175.047 174.600 0.182 0.000 1.029 379 S CA 0.580 58.852 58.200 0.120 0.000 0.946 379 S CB -0.241 63.006 63.200 0.078 0.000 0.797 379 S HN 0.549 nan 8.310 nan 0.000 0.504 380 E N 1.996 122.340 120.200 0.239 0.000 2.437 380 E HA 0.114 4.478 4.350 0.023 0.000 0.263 380 E C -0.271 176.492 176.600 0.272 0.000 1.030 380 E CA 0.132 56.656 56.400 0.206 0.000 0.934 380 E CB 0.513 30.303 29.700 0.151 0.000 0.943 380 E HN 0.161 nan 8.360 nan 0.000 0.444 381 S N 0.981 116.798 115.700 0.195 0.000 2.489 381 S HA 0.147 4.630 4.470 0.023 0.000 0.277 381 S C 0.779 175.503 174.600 0.207 0.000 1.230 381 S CA -0.183 58.146 58.200 0.215 0.000 1.053 381 S CB 0.401 63.701 63.200 0.166 0.000 0.955 381 S HN 0.621 nan 8.310 nan 0.000 0.488 382 T N 2.844 117.549 114.554 0.252 0.000 3.040 382 T HA 0.227 4.591 4.350 0.023 0.000 0.250 382 T C 0.421 175.231 174.700 0.182 0.000 1.058 382 T CA -0.366 61.836 62.100 0.171 0.000 0.988 382 T CB -0.427 68.525 68.868 0.140 0.000 0.993 382 T HN 0.522 nan 8.240 nan 0.000 0.519 383 F N 3.096 123.107 119.950 0.102 0.000 2.612 383 F HA 0.373 4.913 4.527 0.023 0.000 0.389 383 F C 1.562 177.397 175.800 0.058 0.000 1.055 383 F CA 1.222 59.270 58.000 0.080 0.000 1.232 383 F CB -0.172 38.872 39.000 0.073 0.000 1.044 383 F HN 0.424 nan 8.300 nan 0.000 0.560 384 G N 3.466 111.940 108.800 -0.542 0.000 2.234 384 G HA2 -0.276 3.697 3.960 0.023 0.000 0.260 384 G HA3 -0.276 3.697 3.960 0.023 0.000 0.260 384 G C 0.096 174.922 174.900 -0.123 0.000 0.987 384 G CA 0.032 44.927 45.100 -0.341 0.000 0.625 384 G HN 0.787 nan 8.290 nan 0.000 0.532 385 V N 1.160 121.038 119.914 -0.060 0.000 2.557 385 V HA 0.156 4.290 4.120 0.023 0.000 0.301 385 V C 1.329 177.399 176.094 -0.040 0.000 1.026 385 V CA 1.573 63.858 62.300 -0.026 0.000 1.137 385 V CB 1.095 32.913 31.823 -0.008 0.000 0.917 385 V HN 0.450 nan 8.190 nan 0.000 0.484 386 K N 3.492 123.875 120.400 -0.028 0.000 2.455 386 K HA 0.223 4.557 4.320 0.023 0.000 0.206 386 K C -0.188 176.402 176.600 -0.015 0.000 1.027 386 K CA -0.155 56.117 56.287 -0.025 0.000 1.113 386 K CB 0.283 32.770 32.500 -0.023 0.000 0.850 386 K HN 0.923 nan 8.250 nan 0.000 0.503 387 D N -1.005 119.387 120.400 -0.014 0.000 2.717 387 D HA 0.114 4.768 4.640 0.023 0.000 0.223 387 D C 0.258 176.549 176.300 -0.016 0.000 1.240 387 D CA -0.712 53.281 54.000 -0.011 0.000 0.801 387 D CB 1.064 41.860 40.800 -0.007 0.000 1.556 387 D HN -0.234 nan 8.370 nan 0.000 0.462 388 R N 0.485 120.976 120.500 -0.016 0.000 2.117 388 R HA -0.084 4.269 4.340 0.023 0.000 0.243 388 R C 1.670 177.953 176.300 -0.028 0.000 1.143 388 R CA 1.641 57.727 56.100 -0.024 0.000 0.968 388 R CB -0.322 29.968 30.300 -0.017 0.000 0.863 388 R HN 0.390 nan 8.270 nan 0.000 0.444 389 S N -0.311 115.378 115.700 -0.019 0.000 2.584 389 S HA -0.048 4.436 4.470 0.023 0.000 0.240 389 S C 1.473 176.063 174.600 -0.018 0.000 0.975 389 S CA 0.957 59.148 58.200 -0.016 0.000 0.949 389 S CB 0.262 63.457 63.200 -0.008 0.000 0.761 389 S HN 0.607 nan 8.310 nan 0.000 0.536 390 G N 0.213 108.999 108.800 -0.022 0.000 3.159 390 G HA2 0.335 4.308 3.960 0.023 0.000 0.232 390 G HA3 0.335 4.308 3.960 0.023 0.000 0.232 390 G C 0.161 175.038 174.900 -0.039 0.000 1.116 390 G CA -0.319 44.770 45.100 -0.018 0.000 0.767 390 G HN 0.344 nan 8.290 nan 0.000 0.547 391 L N 2.636 123.818 121.223 -0.069 0.000 2.292 391 L HA 0.356 4.710 4.340 0.023 0.000 0.284 391 L C -1.884 174.892 176.870 -0.157 0.000 1.065 391 L CA -2.038 52.719 54.840 -0.137 0.000 0.806 391 L CB 1.446 43.412 42.059 -0.156 0.000 1.175 391 L HN -0.064 nan 8.230 nan 0.000 0.431 392 P HA -0.017 nan 4.420 nan 0.000 0.269 392 P C -0.014 177.180 177.300 -0.176 0.000 1.209 392 P CA -0.307 62.699 63.100 -0.158 0.000 0.776 392 P CB 1.092 32.710 31.700 -0.135 0.000 0.876 393 Q N 3.414 123.168 119.800 -0.076 0.000 2.133 393 Q HA -0.242 4.112 4.340 0.023 0.000 0.208 393 Q C 2.102 178.076 176.000 -0.043 0.000 0.991 393 Q CA 2.859 58.634 55.803 -0.046 0.000 0.867 393 Q CB -1.307 27.429 28.738 -0.003 0.000 0.911 393 Q HN 0.574 nan 8.270 nan 0.000 0.417 394 A N 0.138 122.957 122.820 -0.002 0.000 1.917 394 A HA -0.140 4.194 4.320 0.023 0.000 0.219 394 A C 2.309 179.861 177.584 -0.052 0.000 1.182 394 A CA 2.221 54.326 52.037 0.113 0.000 0.633 394 A CB -1.283 17.926 19.000 0.349 0.000 0.819 394 A HN 0.581 nan 8.150 nan 0.000 0.448 395 A N -0.596 121.857 122.820 -0.611 0.000 1.930 395 A HA 0.015 4.349 4.320 0.023 0.000 0.217 395 A C 2.151 179.554 177.584 -0.302 0.000 1.175 395 A CA 1.440 52.839 52.037 -1.064 0.000 0.627 395 A CB -0.515 17.653 19.000 -1.387 0.000 0.815 395 A HN 0.479 nan 8.150 nan 0.000 0.443 396 L N -0.635 120.477 121.223 -0.186 0.000 2.109 396 L HA -0.172 4.182 4.340 0.023 0.000 0.207 396 L C 2.203 179.078 176.870 0.008 0.000 1.086 396 L CA 1.497 56.297 54.840 -0.067 0.000 0.760 396 L CB -0.559 41.464 42.059 -0.060 0.000 0.910 396 L HN 0.480 nan 8.230 nan 0.000 0.437 397 N N -1.199 117.527 118.700 0.043 0.000 2.244 397 N HA -0.233 4.521 4.740 0.023 0.000 0.183 397 N C 1.783 177.382 175.510 0.149 0.000 1.016 397 N CA 0.792 53.894 53.050 0.087 0.000 0.866 397 N CB -0.137 38.413 38.487 0.104 0.000 0.980 397 N HN 0.222 nan 8.380 nan 0.000 0.430 398 Y N 1.893 122.229 120.300 0.060 0.000 2.200 398 Y HA -0.105 4.459 4.550 0.023 0.000 0.290 398 Y C 1.916 177.864 175.900 0.079 0.000 1.137 398 Y CA 1.106 59.279 58.100 0.122 0.000 1.163 398 Y CB -0.113 38.499 38.460 0.255 0.000 0.988 398 Y HN -0.010 nan 8.280 nan 0.000 0.518 399 I N 0.208 120.797 120.570 0.033 0.000 2.179 399 I HA -0.252 3.931 4.170 0.023 0.000 0.242 399 I C 2.399 178.484 176.117 -0.055 0.000 1.088 399 I CA 1.363 62.632 61.300 -0.052 0.000 1.357 399 I CB -1.274 36.726 38.000 -0.000 0.000 1.051 399 I HN 0.152 nan 8.210 nan 0.000 0.409 400 K N 1.152 121.545 120.400 -0.011 0.000 2.063 400 K HA -0.210 4.123 4.320 0.023 0.000 0.208 400 K C 2.216 178.809 176.600 -0.011 0.000 1.048 400 K CA 1.344 57.630 56.287 -0.001 0.000 0.928 400 K CB -0.339 32.169 32.500 0.014 0.000 0.713 400 K HN 0.063 nan 8.250 nan 0.000 0.442 401 R N 1.073 121.563 120.500 -0.017 0.000 2.083 401 R HA 0.011 4.365 4.340 0.023 0.000 0.237 401 R C 2.321 178.589 176.300 -0.053 0.000 1.137 401 R CA 1.442 57.531 56.100 -0.018 0.000 0.951 401 R CB -0.726 29.580 30.300 0.011 0.000 0.851 401 R HN 0.247 nan 8.270 nan 0.000 0.434 402 I N 0.405 120.894 120.570 -0.134 0.000 2.208 402 I HA -0.284 3.899 4.170 0.023 0.000 0.245 402 I C 2.080 178.182 176.117 -0.024 0.000 1.097 402 I CA 1.711 62.929 61.300 -0.137 0.000 1.363 402 I CB -0.366 37.474 38.000 -0.265 0.000 1.051 402 I HN 0.328 nan 8.210 nan 0.000 0.413 403 E N 0.610 120.811 120.200 0.001 0.000 2.077 403 E HA -0.235 4.129 4.350 0.023 0.000 0.193 403 E C 2.106 178.729 176.600 0.039 0.000 0.989 403 E CA 1.237 57.672 56.400 0.058 0.000 0.800 403 E CB -0.079 29.647 29.700 0.044 0.000 0.746 403 E HN 0.536 nan 8.360 nan 0.000 0.452 404 E N 0.728 120.938 120.200 0.016 0.000 2.031 404 E HA -0.185 4.178 4.350 0.023 0.000 0.193 404 E C 2.275 178.882 176.600 0.012 0.000 0.994 404 E CA 0.869 57.276 56.400 0.011 0.000 0.800 404 E CB -0.117 29.588 29.700 0.008 0.000 0.752 404 E HN 0.228 nan 8.360 nan 0.000 0.447 405 L N 0.523 121.752 121.223 0.011 0.000 2.046 405 L HA -0.167 4.186 4.340 0.023 0.000 0.208 405 L C 2.513 179.396 176.870 0.022 0.000 1.077 405 L CA 1.201 56.047 54.840 0.010 0.000 0.747 405 L CB -0.387 41.675 42.059 0.005 0.000 0.896 405 L HN 0.175 nan 8.230 nan 0.000 0.432 406 T N -1.307 113.279 114.554 0.054 0.000 2.937 406 T HA 0.081 4.444 4.350 0.023 0.000 0.260 406 T C 1.392 176.119 174.700 0.044 0.000 1.051 406 T CA 1.073 63.229 62.100 0.094 0.000 1.141 406 T CB 0.139 69.167 68.868 0.268 0.000 0.879 406 T HN 0.585 nan 8.240 nan 0.000 0.459 407 G N 0.860 109.678 108.800 0.031 0.000 2.157 407 G HA2 -0.212 3.762 3.960 0.023 0.000 0.248 407 G HA3 -0.212 3.762 3.960 0.023 0.000 0.248 407 G C 0.098 174.970 174.900 -0.047 0.000 0.979 407 G CA 0.069 45.162 45.100 -0.012 0.000 0.650 407 G HN 0.554 nan 8.290 nan 0.000 0.529 408 V N 2.548 122.438 119.914 -0.040 0.000 2.540 408 V HA 0.629 4.763 4.120 0.023 0.000 0.302 408 V C -1.641 174.437 176.094 -0.027 0.000 1.035 408 V CA -1.535 60.667 62.300 -0.162 0.000 0.873 408 V CB 2.285 33.789 31.823 -0.532 0.000 0.992 408 V HN 0.191 nan 8.190 nan 0.000 0.428 409 P HA 0.342 nan 4.420 nan 0.000 0.274 409 P C -0.705 176.666 177.300 0.119 0.000 1.237 409 P CA -0.255 62.871 63.100 0.043 0.000 0.793 409 P CB 1.364 33.073 31.700 0.016 0.000 0.977 410 I N 2.503 123.157 120.570 0.140 0.000 2.310 410 I HA 0.088 4.272 4.170 0.023 0.000 0.287 410 I C 0.820 177.000 176.117 0.105 0.000 1.073 410 I CA -0.123 61.277 61.300 0.166 0.000 1.216 410 I CB 0.572 38.643 38.000 0.119 0.000 1.415 410 I HN 0.173 nan 8.210 nan 0.000 0.480 411 D N 5.886 126.353 120.400 0.113 0.000 2.277 411 D HA 0.198 4.852 4.640 0.023 0.000 0.208 411 D C 0.459 176.794 176.300 0.057 0.000 0.962 411 D CA 1.250 55.299 54.000 0.081 0.000 0.865 411 D CB 0.680 41.541 40.800 0.102 0.000 0.939 411 D HN 0.353 nan 8.370 nan 0.000 0.510 412 I N 0.624 121.234 120.570 0.068 0.000 2.656 412 I HA 0.325 4.508 4.170 0.023 0.000 0.292 412 I C -0.902 175.243 176.117 0.047 0.000 1.144 412 I CA -0.691 60.636 61.300 0.045 0.000 1.038 412 I CB 2.896 40.919 38.000 0.038 0.000 1.244 412 I HN -0.359 nan 8.210 nan 0.000 0.420 413 I N 3.820 124.408 120.570 0.030 0.000 2.447 413 I HA 0.303 4.487 4.170 0.023 0.000 0.287 413 I C -0.257 175.870 176.117 0.016 0.000 1.023 413 I CA -0.451 60.867 61.300 0.030 0.000 1.083 413 I CB 2.083 40.099 38.000 0.026 0.000 1.245 413 I HN 0.443 nan 8.210 nan 0.000 0.434 414 S N 3.035 118.748 115.700 0.021 0.000 2.442 414 S HA 0.404 4.888 4.470 0.023 0.000 0.297 414 S C 0.600 175.203 174.600 0.005 0.000 1.131 414 S CA -0.386 57.815 58.200 0.001 0.000 1.092 414 S CB 0.726 63.929 63.200 0.006 0.000 0.998 414 S HN 0.767 nan 8.310 nan 0.000 0.478 415 T N 1.178 115.702 114.554 -0.050 0.000 3.182 415 T HA 0.598 4.961 4.350 0.023 0.000 0.277 415 T C 0.533 175.085 174.700 -0.246 0.000 1.013 415 T CA 0.054 62.111 62.100 -0.071 0.000 0.900 415 T CB -0.043 68.778 68.868 -0.079 0.000 1.098 415 T HN 0.943 nan 8.240 nan 0.000 0.543 416 G N 1.691 110.360 108.800 -0.218 0.000 2.368 416 G HA2 0.478 4.452 3.960 0.023 0.000 0.293 416 G HA3 0.478 4.452 3.960 0.023 0.000 0.293 416 G C -2.729 172.117 174.900 -0.089 0.000 1.467 416 G CA -0.794 44.115 45.100 -0.318 0.000 0.804 416 G HN -0.206 nan 8.290 nan 0.000 0.535 417 P HA 0.019 nan 4.420 nan 0.000 0.222 417 P C 0.227 177.540 177.300 0.021 0.000 1.153 417 P CA 0.646 63.776 63.100 0.050 0.000 0.798 417 P CB 0.304 32.068 31.700 0.107 0.000 0.796 418 D N 0.367 120.767 120.400 0.001 0.000 2.399 418 D HA -0.029 4.624 4.640 0.023 0.000 0.241 418 D C 1.418 177.708 176.300 -0.017 0.000 1.133 418 D CA -0.164 53.836 54.000 0.000 0.000 0.890 418 D CB 1.059 41.860 40.800 0.001 0.000 1.201 418 D HN -0.129 nan 8.370 nan 0.000 0.432 419 R N 1.302 121.801 120.500 -0.002 0.000 2.133 419 R HA -0.197 4.157 4.340 0.023 0.000 0.247 419 R C 1.800 178.093 176.300 -0.011 0.000 1.151 419 R CA 2.245 58.345 56.100 -0.001 0.000 0.971 419 R CB -0.315 29.990 30.300 0.008 0.000 0.866 419 R HN 0.581 nan 8.270 nan 0.000 0.447 420 T N -2.608 111.935 114.554 -0.018 0.000 3.067 420 T HA 0.036 4.400 4.350 0.023 0.000 0.257 420 T C 0.611 175.281 174.700 -0.049 0.000 1.105 420 T CA 0.277 62.362 62.100 -0.024 0.000 1.104 420 T CB 0.071 68.930 68.868 -0.015 0.000 0.925 420 T HN 0.306 nan 8.240 nan 0.000 0.498 421 E N 2.234 122.384 120.200 -0.083 0.000 2.467 421 E HA 0.245 4.608 4.350 0.023 0.000 0.321 421 E C -0.629 175.906 176.600 -0.107 0.000 1.388 421 E CA -0.186 56.127 56.400 -0.147 0.000 1.508 421 E CB -0.231 29.300 29.700 -0.281 0.000 1.250 421 E HN 0.455 nan 8.360 nan 0.000 0.500 422 T N 0.933 115.449 114.554 -0.063 0.000 2.843 422 T HA 0.516 4.880 4.350 0.023 0.000 0.302 422 T C -0.578 174.108 174.700 -0.023 0.000 1.232 422 T CA -0.987 61.091 62.100 -0.037 0.000 1.009 422 T CB 1.368 70.224 68.868 -0.019 0.000 1.254 422 T HN 0.268 nan 8.240 nan 0.000 0.504 423 M N 1.211 120.804 119.600 -0.011 0.000 2.149 423 M HA 0.605 5.099 4.480 0.023 0.000 0.273 423 M C -1.685 174.618 176.300 0.004 0.000 0.972 423 M CA -0.704 54.593 55.300 -0.005 0.000 0.984 423 M CB 0.894 33.489 32.600 -0.008 0.000 1.699 423 M HN 0.406 nan 8.290 nan 0.000 0.462 424 I N 4.677 125.250 120.570 0.005 0.000 2.291 424 I HA 0.111 4.295 4.170 0.023 0.000 0.292 424 I C 0.358 176.479 176.117 0.008 0.000 1.064 424 I CA -0.597 60.708 61.300 0.008 0.000 1.269 424 I CB 1.231 39.235 38.000 0.008 0.000 1.418 424 I HN 0.786 nan 8.210 nan 0.000 0.485 425 L N 5.532 126.762 121.223 0.012 0.000 2.270 425 L HA 0.172 4.526 4.340 0.023 0.000 0.210 425 L C 0.962 177.838 176.870 0.010 0.000 1.104 425 L CA 1.112 55.960 54.840 0.012 0.000 0.804 425 L CB -0.931 41.140 42.059 0.019 0.000 0.937 425 L HN 0.585 nan 8.230 nan 0.000 0.450 426 R N -0.200 120.303 120.500 0.004 0.000 2.535 426 R HA 0.168 4.522 4.340 0.023 0.000 0.274 426 R C -1.380 174.889 176.300 -0.052 0.000 1.090 426 R CA -0.489 55.604 56.100 -0.012 0.000 0.930 426 R CB 1.519 31.822 30.300 0.005 0.000 1.223 426 R HN -0.116 nan 8.270 nan 0.000 0.441 427 D N 5.199 125.561 120.400 -0.063 0.000 2.295 427 D HA 0.186 4.839 4.640 0.023 0.000 0.248 427 D C -1.752 174.390 176.300 -0.262 0.000 1.154 427 D CA -2.024 51.916 54.000 -0.101 0.000 0.857 427 D CB 2.110 42.913 40.800 0.005 0.000 1.117 427 D HN 0.318 nan 8.370 nan 0.000 0.468 428 P HA -0.111 nan 4.420 nan 0.000 0.217 428 P C 1.099 177.951 177.300 -0.746 0.000 1.148 428 P CA 0.855 63.309 63.100 -1.076 0.000 0.828 428 P CB 0.073 31.018 31.700 -1.259 0.000 0.783 429 F N -0.359 119.344 119.950 -0.411 0.000 2.365 429 F HA -0.104 4.437 4.527 0.023 0.000 0.300 429 F C 1.768 177.379 175.800 -0.316 0.000 1.090 429 F CA 1.271 58.990 58.000 -0.469 0.000 1.408 429 F CB -0.729 37.975 39.000 -0.493 0.000 1.060 429 F HN -0.032 nan 8.300 nan 0.000 0.534 430 D N -0.526 119.855 120.400 -0.033 0.000 2.367 430 D HA 0.189 4.842 4.640 0.023 0.000 0.207 430 D C 1.268 177.550 176.300 -0.031 0.000 1.034 430 D CA 0.366 54.368 54.000 0.004 0.000 0.861 430 D CB -0.009 40.807 40.800 0.028 0.000 0.943 430 D HN 0.123 nan 8.370 nan 0.000 0.515 431 A N 0.000 122.757 122.820 -0.106 0.000 2.254 431 A HA 0.000 4.334 4.320 0.023 0.000 0.244 431 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 431 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486