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 2vou_1_B DATA FIRST_RESID 2 DATA SEQUENCE SPTTDRIAVV GGSISGLTAA LMLRDAGVDV DVYERSPQPL SGFGTGIVVQ DATA SEQUENCE PELVHYLLEQ GVELDSISVP SSSMEYVDAL TGERVGSVPA DWRFTSYDSI DATA SEQUENCE YGGLYELFGP ERYHTSKCLV GLSQDSETVQ MRFSDGTKAE ANWVIGADGG DATA SEQUENCE ASVVRKRLLG IEPTYAGYVT WRGVLQPGEV ADDVWNYFND KFTYGLLDDG DATA SEQUENCE HLIAYPIPGR ENAESPRLNF QWYWNVAEGP DLDELMTDVR GIRLPTSVHN DATA SEQUENCE NSLNPHNLRQ FHSKGESLFK PFRDLVLNAS SPFVTVVADA TVDRMVHGRV DATA SEQUENCE LLIGDAAVTP RPHAAAGGAK ASDDARTLAE VFTKNHDLRG SLQSWETRQL DATA SEQUENCE QQGHAYLNKV KKMASRLQHG GSFEPGNPAF AFGLPKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.049 0.000 1.055 2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 P HA 0.119 nan 4.420 nan 0.000 0.271 3 P C 0.268 177.608 177.300 0.067 0.000 1.233 3 P CA 0.233 63.368 63.100 0.059 0.000 0.789 3 P CB 0.313 32.045 31.700 0.054 0.000 0.951 4 T N 0.138 114.745 114.554 0.088 0.000 2.926 4 T HA 0.132 4.482 4.350 0.000 0.000 0.307 4 T C 1.355 176.103 174.700 0.082 0.000 1.059 4 T CA 0.368 62.530 62.100 0.104 0.000 1.122 4 T CB -0.239 68.728 68.868 0.164 0.000 0.972 4 T HN 0.549 nan 8.240 nan 0.000 0.545 5 T N 0.833 115.437 114.554 0.083 0.000 3.107 5 T HA 0.183 4.533 4.350 0.000 0.000 0.249 5 T C 0.256 175.001 174.700 0.076 0.000 1.096 5 T CA -0.441 61.699 62.100 0.067 0.000 1.012 5 T CB -0.116 68.786 68.868 0.056 0.000 0.977 5 T HN 0.518 nan 8.240 nan 0.000 0.527 6 D N 2.140 122.609 120.400 0.114 0.000 2.378 6 D HA 0.211 4.851 4.640 0.000 0.000 0.238 6 D C 0.215 176.571 176.300 0.094 0.000 1.180 6 D CA -0.087 53.997 54.000 0.139 0.000 0.895 6 D CB 0.542 41.524 40.800 0.303 0.000 1.192 6 D HN 0.218 nan 8.370 nan 0.000 0.438 7 R N 1.245 121.793 120.500 0.081 0.000 2.297 7 R HA 0.489 4.829 4.340 0.000 0.000 0.308 7 R C -0.742 175.599 176.300 0.068 0.000 1.029 7 R CA -0.394 55.741 56.100 0.059 0.000 0.929 7 R CB 0.316 30.645 30.300 0.050 0.000 1.046 7 R HN 0.429 nan 8.270 nan 0.000 0.461 8 I N 2.875 123.463 120.570 0.031 0.000 2.569 8 I HA 0.463 4.633 4.170 0.000 0.000 0.296 8 I C -0.500 175.661 176.117 0.073 0.000 1.028 8 I CA -0.925 60.378 61.300 0.006 0.000 1.082 8 I CB 2.197 40.078 38.000 -0.199 0.000 1.264 8 I HN 0.654 nan 8.210 nan 0.000 0.429 9 A N 5.585 128.478 122.820 0.120 0.000 2.355 9 A HA 0.791 5.111 4.320 0.000 0.000 0.317 9 A C -0.964 176.732 177.584 0.186 0.000 1.094 9 A CA -0.528 51.650 52.037 0.234 0.000 0.764 9 A CB 1.517 20.700 19.000 0.304 0.000 1.230 9 A HN 0.418 nan 8.150 nan 0.000 0.448 10 V N 3.228 123.262 119.914 0.199 0.000 2.357 10 V HA 0.295 4.415 4.120 0.000 0.000 0.284 10 V C -0.182 176.040 176.094 0.213 0.000 1.018 10 V CA -0.500 61.882 62.300 0.137 0.000 0.841 10 V CB 1.354 33.196 31.823 0.031 0.000 0.991 10 V HN 0.626 nan 8.190 nan 0.000 0.437 11 V N 4.646 124.675 119.914 0.191 0.000 2.385 11 V HA 0.794 4.914 4.120 0.000 0.000 0.269 11 V C 0.719 176.893 176.094 0.133 0.000 1.043 11 V CA 0.503 62.923 62.300 0.200 0.000 0.906 11 V CB 0.606 32.523 31.823 0.157 0.000 0.995 11 V HN 1.264 nan 8.190 nan 0.000 0.467 12 G N 3.719 112.588 108.800 0.115 0.000 3.338 12 G HA2 0.205 4.165 3.960 0.000 0.000 0.686 12 G HA3 0.205 4.165 3.960 0.000 0.000 0.686 12 G C 0.007 174.953 174.900 0.077 0.000 1.053 12 G CA -0.492 44.661 45.100 0.088 0.000 0.852 12 G HN 1.325 nan 8.290 nan 0.000 0.545 13 G N 0.584 109.442 108.800 0.098 0.000 4.912 13 G HA2 0.658 4.618 3.960 0.000 0.000 0.307 13 G HA3 0.658 4.618 3.960 0.000 0.000 0.307 13 G C 0.443 175.607 174.900 0.440 0.000 1.381 13 G CA 1.263 46.489 45.100 0.209 0.000 1.057 13 G HN 1.260 nan 8.290 nan 0.000 0.593 14 S N -0.415 115.473 115.700 0.313 0.000 2.869 14 S HA 0.453 4.923 4.470 0.000 0.000 0.237 14 S C 1.861 176.606 174.600 0.241 0.000 1.077 14 S CA -0.636 57.788 58.200 0.373 0.000 1.140 14 S CB 0.378 63.761 63.200 0.305 0.000 1.187 14 S HN 0.094 nan 8.310 nan 0.000 0.571 15 I N 1.445 122.113 120.570 0.163 0.000 2.163 15 I HA -0.158 4.012 4.170 0.000 0.000 0.243 15 I C 2.657 178.805 176.117 0.052 0.000 1.085 15 I CA 1.237 62.579 61.300 0.069 0.000 1.347 15 I CB -0.568 37.450 38.000 0.031 0.000 1.044 15 I HN 0.433 nan 8.210 nan 0.000 0.408 16 S N 0.701 116.445 115.700 0.073 0.000 2.365 16 S HA -0.186 4.284 4.470 0.000 0.000 0.221 16 S C 2.129 176.745 174.600 0.026 0.000 1.037 16 S CA 1.699 59.934 58.200 0.059 0.000 1.060 16 S CB -1.026 62.224 63.200 0.085 0.000 0.974 16 S HN 0.644 nan 8.310 nan 0.000 0.427 17 G N 2.014 110.839 108.800 0.040 0.000 2.446 17 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 17 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 17 G C 1.324 176.163 174.900 -0.101 0.000 1.168 17 G CA 0.639 45.737 45.100 -0.003 0.000 0.771 17 G HN 0.310 nan 8.290 nan 0.000 0.551 18 L N 0.703 121.880 121.223 -0.077 0.000 1.994 18 L HA -0.099 4.241 4.340 0.000 0.000 0.208 18 L C 3.167 179.874 176.870 -0.270 0.000 1.071 18 L CA 2.256 56.975 54.840 -0.201 0.000 0.745 18 L CB -1.550 40.458 42.059 -0.086 0.000 0.892 18 L HN 0.236 nan 8.230 nan 0.000 0.431 19 T N 0.289 114.728 114.554 -0.192 0.000 2.665 19 T HA -0.211 4.139 4.350 0.000 0.000 0.268 19 T C 1.944 176.492 174.700 -0.254 0.000 1.035 19 T CA 1.557 63.503 62.100 -0.256 0.000 1.151 19 T CB -0.254 68.546 68.868 -0.114 0.000 0.862 19 T HN 0.463 nan 8.240 nan 0.000 0.438 20 A N 1.495 124.222 122.820 -0.155 0.000 1.858 20 A HA 0.157 4.477 4.320 0.000 0.000 0.216 20 A C 2.696 180.185 177.584 -0.158 0.000 1.190 20 A CA 1.952 53.919 52.037 -0.116 0.000 0.617 20 A CB -1.287 17.677 19.000 -0.060 0.000 0.827 20 A HN 0.513 nan 8.150 nan 0.000 0.443 21 A N -0.361 122.318 122.820 -0.234 0.000 1.883 21 A HA -0.095 4.225 4.320 0.000 0.000 0.217 21 A C 2.212 179.687 177.584 -0.183 0.000 1.186 21 A CA 1.641 53.513 52.037 -0.275 0.000 0.624 21 A CB -0.726 17.893 19.000 -0.635 0.000 0.822 21 A HN 0.474 nan 8.150 nan 0.000 0.444 22 L N -1.329 119.733 121.223 -0.268 0.000 2.012 22 L HA -0.235 4.105 4.340 0.000 0.000 0.210 22 L C 2.915 179.726 176.870 -0.098 0.000 1.073 22 L CA 1.840 56.590 54.840 -0.151 0.000 0.748 22 L CB -0.378 41.425 42.059 -0.427 0.000 0.891 22 L HN 0.428 nan 8.230 nan 0.000 0.431 23 M N -1.152 118.336 119.600 -0.186 0.000 2.254 23 M HA -0.169 4.311 4.480 0.000 0.000 0.265 23 M C 2.239 178.550 176.300 0.019 0.000 1.066 23 M CA 1.415 56.695 55.300 -0.033 0.000 1.123 23 M CB -0.153 32.426 32.600 -0.036 0.000 1.388 23 M HN 0.245 nan 8.290 nan 0.000 0.425 24 L N -0.572 120.645 121.223 -0.010 0.000 2.017 24 L HA -0.219 4.121 4.340 0.000 0.000 0.208 24 L C 2.695 179.588 176.870 0.038 0.000 1.073 24 L CA 1.375 56.219 54.840 0.006 0.000 0.745 24 L CB -0.622 41.416 42.059 -0.035 0.000 0.894 24 L HN 0.303 nan 8.230 nan 0.000 0.432 25 R N 0.138 120.678 120.500 0.067 0.000 2.081 25 R HA -0.179 4.161 4.340 0.000 0.000 0.235 25 R C 1.826 178.174 176.300 0.080 0.000 1.131 25 R CA 1.744 57.900 56.100 0.094 0.000 0.960 25 R CB -0.123 30.275 30.300 0.163 0.000 0.856 25 R HN 0.311 nan 8.270 nan 0.000 0.436 26 D N 0.119 120.575 120.400 0.094 0.000 2.182 26 D HA -0.140 4.500 4.640 0.000 0.000 0.201 26 D C 1.227 177.571 176.300 0.072 0.000 0.986 26 D CA 1.477 55.536 54.000 0.098 0.000 0.847 26 D CB -0.029 40.859 40.800 0.147 0.000 0.942 26 D HN 0.385 nan 8.370 nan 0.000 0.467 27 A N -0.686 122.173 122.820 0.065 0.000 2.275 27 A HA 0.464 4.784 4.320 0.000 0.000 0.212 27 A C 1.669 179.280 177.584 0.046 0.000 1.201 27 A CA 0.825 52.895 52.037 0.054 0.000 0.843 27 A CB -0.084 18.949 19.000 0.055 0.000 0.873 27 A HN 0.210 nan 8.150 nan 0.000 0.492 28 G N -1.048 107.779 108.800 0.045 0.000 2.136 28 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 28 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 28 G C 0.140 175.061 174.900 0.036 0.000 0.989 28 G CA 0.150 45.273 45.100 0.038 0.000 0.682 28 G HN 0.772 nan 8.290 nan 0.000 0.522 29 V N 0.553 120.488 119.914 0.034 0.000 2.583 29 V HA 0.377 4.497 4.120 0.000 0.000 0.287 29 V C 0.703 176.813 176.094 0.026 0.000 1.051 29 V CA -0.222 62.090 62.300 0.021 0.000 1.010 29 V CB 1.629 33.447 31.823 -0.008 0.000 0.988 29 V HN 0.363 nan 8.190 nan 0.000 0.478 30 D N 3.514 123.930 120.400 0.027 0.000 2.346 30 D HA 0.331 4.971 4.640 0.000 0.000 0.260 30 D C -0.648 175.678 176.300 0.044 0.000 1.252 30 D CA 0.507 54.531 54.000 0.041 0.000 0.895 30 D CB 1.000 41.826 40.800 0.043 0.000 1.097 30 D HN 0.363 nan 8.370 nan 0.000 0.489 31 V N 4.256 124.213 119.914 0.072 0.000 2.760 31 V HA 0.435 4.555 4.120 0.000 0.000 0.309 31 V C -1.404 174.776 176.094 0.143 0.000 1.077 31 V CA -0.707 61.644 62.300 0.084 0.000 0.910 31 V CB 2.203 34.056 31.823 0.050 0.000 1.008 31 V HN 0.518 nan 8.190 nan 0.000 0.424 32 D N 3.782 124.261 120.400 0.132 0.000 2.433 32 D HA 0.575 5.215 4.640 0.000 0.000 0.236 32 D C -1.112 175.179 176.300 -0.015 0.000 1.026 32 D CA -0.203 53.851 54.000 0.089 0.000 0.884 32 D CB 2.635 43.445 40.800 0.017 0.000 1.384 32 D HN 0.380 nan 8.370 nan 0.000 0.477 33 V N 2.059 121.919 119.914 -0.090 0.000 2.459 33 V HA 0.294 4.414 4.120 0.000 0.000 0.295 33 V C -1.090 174.773 176.094 -0.386 0.000 1.029 33 V CA -0.642 61.560 62.300 -0.163 0.000 0.874 33 V CB 1.096 32.833 31.823 -0.144 0.000 0.985 33 V HN 0.407 nan 8.190 nan 0.000 0.438 34 Y N 2.762 123.059 120.300 -0.005 0.000 2.356 34 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 34 Y C 0.102 175.939 175.900 -0.106 0.000 0.958 34 Y CA -0.650 57.413 58.100 -0.062 0.000 1.196 34 Y CB 1.607 40.085 38.460 0.030 0.000 1.137 34 Y HN 0.672 nan 8.280 nan 0.000 0.485 35 E N 2.660 122.791 120.200 -0.116 0.000 2.210 35 E HA 0.358 4.708 4.350 0.000 0.000 0.266 35 E C 0.645 177.224 176.600 -0.034 0.000 0.883 35 E CA -0.968 55.364 56.400 -0.114 0.000 0.761 35 E CB 1.029 30.535 29.700 -0.324 0.000 1.156 35 E HN 0.650 nan 8.360 nan 0.000 0.412 36 R N 2.502 123.015 120.500 0.022 0.000 2.115 36 R HA 0.062 4.402 4.340 0.000 0.000 0.230 36 R C 0.681 176.991 176.300 0.017 0.000 1.111 36 R CA 0.929 57.049 56.100 0.034 0.000 0.976 36 R CB -0.261 30.068 30.300 0.048 0.000 0.870 36 R HN 0.299 nan 8.270 nan 0.000 0.445 37 S N 1.368 117.077 115.700 0.015 0.000 2.549 37 S HA 0.153 4.623 4.470 0.000 0.000 0.283 37 S C -1.616 172.998 174.600 0.024 0.000 1.320 37 S CA -1.643 56.566 58.200 0.014 0.000 1.058 37 S CB 1.128 64.336 63.200 0.014 0.000 0.882 37 S HN 0.162 nan 8.310 nan 0.000 0.498 38 P HA -0.001 nan 4.420 nan 0.000 0.222 38 P C 0.079 177.401 177.300 0.036 0.000 1.153 38 P CA 0.940 64.053 63.100 0.022 0.000 0.798 38 P CB 0.011 31.718 31.700 0.011 0.000 0.796 39 Q N -1.183 118.637 119.800 0.034 0.000 2.528 39 Q HA 0.527 4.867 4.340 0.000 0.000 0.289 39 Q C -3.234 172.790 176.000 0.040 0.000 1.091 39 Q CA -2.930 52.896 55.803 0.038 0.000 0.797 39 Q CB -0.117 28.629 28.738 0.013 0.000 1.466 39 Q HN -0.161 nan 8.270 nan 0.000 0.436 40 P HA 0.136 nan 4.420 nan 0.000 0.269 40 P C -0.424 176.847 177.300 -0.049 0.000 1.217 40 P CA -0.151 62.905 63.100 -0.073 0.000 0.783 40 P CB 0.384 31.815 31.700 -0.449 0.000 0.898 41 L N 0.513 121.628 121.223 -0.181 0.000 2.468 41 L HA 0.400 4.740 4.340 0.000 0.000 0.254 41 L C 0.749 177.430 176.870 -0.316 0.000 1.171 41 L CA 0.384 54.957 54.840 -0.446 0.000 0.809 41 L CB 0.577 42.115 42.059 -0.869 0.000 1.155 41 L HN 0.291 nan 8.230 nan 0.000 0.473 42 S N -0.729 114.847 115.700 -0.207 0.000 2.571 42 S HA 0.628 5.098 4.470 0.000 0.000 0.284 42 S C -0.165 174.376 174.600 -0.098 0.000 1.128 42 S CA -0.640 57.499 58.200 -0.102 0.000 0.970 42 S CB 1.573 64.679 63.200 -0.156 0.000 1.039 42 S HN 0.753 nan 8.310 nan 0.000 0.485 43 G N 1.135 109.909 108.800 -0.042 0.000 2.572 43 G HA2 0.451 4.411 3.960 0.000 0.000 0.261 43 G HA3 0.451 4.411 3.960 0.000 0.000 0.261 43 G C -0.417 174.543 174.900 0.101 0.000 1.197 43 G CA -0.239 44.790 45.100 -0.119 0.000 0.870 43 G HN 0.628 nan 8.290 nan 0.000 0.548 44 F N 0.787 120.649 119.950 -0.147 0.000 2.798 44 F HA 0.345 4.872 4.527 0.000 0.000 0.291 44 F C 1.753 177.540 175.800 -0.023 0.000 1.174 44 F CA 0.006 57.914 58.000 -0.152 0.000 1.392 44 F CB 0.384 39.148 39.000 -0.393 0.000 0.966 44 F HN 0.789 nan 8.300 nan 0.000 0.509 45 G N -0.375 108.458 108.800 0.054 0.000 2.284 45 G HA2 -0.310 3.650 3.960 0.000 0.000 0.230 45 G HA3 -0.310 3.650 3.960 0.000 0.000 0.230 45 G C 0.661 175.621 174.900 0.101 0.000 1.021 45 G CA 0.155 45.294 45.100 0.064 0.000 0.619 45 G HN 0.543 nan 8.290 nan 0.000 0.510 46 T N 0.273 114.911 114.554 0.139 0.000 2.906 46 T HA 0.520 4.870 4.350 0.000 0.000 0.320 46 T C 1.037 175.807 174.700 0.116 0.000 1.088 46 T CA 0.715 62.868 62.100 0.089 0.000 1.120 46 T CB 1.615 70.547 68.868 0.107 0.000 1.000 46 T HN 1.580 nan 8.240 nan 0.000 0.550 47 G N 0.822 109.655 108.800 0.054 0.000 2.477 47 G HA2 0.643 4.603 3.960 0.000 0.000 0.304 47 G HA3 0.643 4.603 3.960 0.000 0.000 0.304 47 G C -0.853 174.236 174.900 0.315 0.000 1.175 47 G CA -1.107 44.095 45.100 0.170 0.000 0.907 47 G HN 0.892 nan 8.290 nan 0.000 0.509 48 I N 0.089 120.896 120.570 0.394 0.000 2.610 48 I HA 0.146 4.316 4.170 0.000 0.000 0.289 48 I C -0.541 175.736 176.117 0.266 0.000 1.163 48 I CA -0.828 60.646 61.300 0.290 0.000 1.044 48 I CB 2.619 40.749 38.000 0.217 0.000 1.251 48 I HN 0.140 nan 8.210 nan 0.000 0.424 49 V N 6.481 126.451 119.914 0.093 0.000 2.508 49 V HA 0.097 4.217 4.120 0.000 0.000 0.281 49 V C 0.349 176.462 176.094 0.032 0.000 1.041 49 V CA -0.319 61.982 62.300 0.001 0.000 1.016 49 V CB 1.503 33.087 31.823 -0.398 0.000 0.984 49 V HN 0.469 nan 8.190 nan 0.000 0.478 50 V N 6.713 126.671 119.914 0.074 0.000 2.572 50 V HA 0.232 4.352 4.120 0.000 0.000 0.291 50 V C 0.060 176.248 176.094 0.157 0.000 1.039 50 V CA 0.007 62.367 62.300 0.100 0.000 1.055 50 V CB 1.181 33.053 31.823 0.083 0.000 0.969 50 V HN 0.939 nan 8.190 nan 0.000 0.482 51 Q N 6.773 126.656 119.800 0.140 0.000 2.377 51 Q HA 0.418 4.758 4.340 0.000 0.000 0.271 51 Q C -1.941 174.133 176.000 0.124 0.000 1.077 51 Q CA -2.051 53.852 55.803 0.167 0.000 0.820 51 Q CB 1.519 30.344 28.738 0.144 0.000 1.347 51 Q HN 0.382 nan 8.270 nan 0.000 0.444 52 P HA -0.240 nan 4.420 nan 0.000 0.217 52 P C 0.553 177.926 177.300 0.122 0.000 1.158 52 P CA 1.671 64.835 63.100 0.106 0.000 0.887 52 P CB 0.467 32.218 31.700 0.085 0.000 0.792 53 E N -1.113 119.140 120.200 0.088 0.000 2.110 53 E HA -0.151 4.199 4.350 0.000 0.000 0.193 53 E C 1.896 178.558 176.600 0.103 0.000 0.988 53 E CA 0.665 57.107 56.400 0.070 0.000 0.804 53 E CB -1.063 28.652 29.700 0.025 0.000 0.745 53 E HN 0.154 nan 8.360 nan 0.000 0.458 54 L N 0.283 121.562 121.223 0.093 0.000 2.017 54 L HA -0.111 4.229 4.340 0.000 0.000 0.208 54 L C 1.919 178.857 176.870 0.114 0.000 1.073 54 L CA 1.431 56.325 54.840 0.089 0.000 0.745 54 L CB -0.116 41.988 42.059 0.076 0.000 0.894 54 L HN 0.191 nan 8.230 nan 0.000 0.432 55 V N -4.052 115.935 119.914 0.121 0.000 3.596 55 V HA 0.004 4.124 4.120 0.000 0.000 0.289 55 V C 2.307 178.475 176.094 0.123 0.000 1.336 55 V CA 0.600 62.965 62.300 0.108 0.000 1.137 55 V CB -1.167 30.702 31.823 0.077 0.000 0.966 55 V HN 0.573 nan 8.190 nan 0.000 0.428 56 H N 0.365 119.480 119.070 0.075 0.000 2.352 56 H HA -0.249 4.307 4.556 0.000 0.000 0.299 56 H C 2.027 177.400 175.328 0.075 0.000 1.097 56 H CA 2.686 58.774 56.048 0.067 0.000 1.311 56 H CB -0.055 29.752 29.762 0.075 0.000 1.377 56 H HN 0.581 nan 8.280 nan 0.000 0.504 57 Y N 1.209 121.537 120.300 0.047 0.000 2.133 57 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 57 Y C 2.735 178.594 175.900 -0.068 0.000 1.134 57 Y CA 1.611 59.701 58.100 -0.018 0.000 1.133 57 Y CB -0.604 37.885 38.460 0.049 0.000 0.987 57 Y HN 0.099 nan 8.280 nan 0.000 0.502 58 L N -0.336 120.876 121.223 -0.018 0.000 2.079 58 L HA -0.289 4.051 4.340 0.000 0.000 0.210 58 L C 2.462 179.231 176.870 -0.168 0.000 1.081 58 L CA 1.241 56.027 54.840 -0.090 0.000 0.752 58 L CB -0.719 41.352 42.059 0.021 0.000 0.896 58 L HN 0.313 nan 8.230 nan 0.000 0.433 59 L N -0.800 120.331 121.223 -0.152 0.000 2.046 59 L HA -0.171 4.168 4.340 0.000 0.000 0.208 59 L C 2.664 179.398 176.870 -0.227 0.000 1.077 59 L CA 1.072 55.819 54.840 -0.155 0.000 0.747 59 L CB -0.709 41.280 42.059 -0.117 0.000 0.896 59 L HN 0.304 nan 8.230 nan 0.000 0.432 60 E N 0.174 120.163 120.200 -0.352 0.000 2.267 60 E HA -0.204 4.146 4.350 0.000 0.000 0.197 60 E C 1.802 178.209 176.600 -0.322 0.000 0.998 60 E CA 0.951 57.136 56.400 -0.360 0.000 0.830 60 E CB -0.065 29.364 29.700 -0.453 0.000 0.751 60 E HN 0.529 nan 8.360 nan 0.000 0.491 61 Q N -0.979 118.603 119.800 -0.364 0.000 2.280 61 Q HA 0.186 4.526 4.340 0.000 0.000 0.201 61 Q C 1.138 177.038 176.000 -0.166 0.000 0.890 61 Q CA 0.533 56.164 55.803 -0.286 0.000 0.947 61 Q CB 1.110 29.639 28.738 -0.348 0.000 1.081 61 Q HN 0.367 nan 8.270 nan 0.000 0.502 62 G N 0.051 108.765 108.800 -0.144 0.000 2.194 62 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 62 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 62 G C 0.260 175.118 174.900 -0.070 0.000 0.987 62 G CA 0.084 45.128 45.100 -0.093 0.000 0.635 62 G HN 0.236 nan 8.290 nan 0.000 0.520 63 V N 2.620 122.490 119.914 -0.074 0.000 2.493 63 V HA 0.209 4.329 4.120 0.000 0.000 0.292 63 V C 0.769 176.844 176.094 -0.031 0.000 1.016 63 V CA 0.009 62.283 62.300 -0.043 0.000 1.097 63 V CB 1.020 32.823 31.823 -0.034 0.000 0.947 63 V HN 0.342 nan 8.190 nan 0.000 0.479 64 E N 3.772 123.963 120.200 -0.017 0.000 2.376 64 E HA 0.019 4.369 4.350 0.000 0.000 0.266 64 E C 0.748 177.351 176.600 0.005 0.000 1.009 64 E CA -0.256 56.140 56.400 -0.007 0.000 0.902 64 E CB 1.155 30.856 29.700 0.001 0.000 0.972 64 E HN 0.533 nan 8.360 nan 0.000 0.439 65 L N 3.771 124.998 121.223 0.007 0.000 2.017 65 L HA -0.194 4.146 4.340 0.000 0.000 0.208 65 L C 1.182 178.072 176.870 0.033 0.000 1.073 65 L CA 1.894 56.746 54.840 0.020 0.000 0.745 65 L CB -0.307 41.762 42.059 0.016 0.000 0.894 65 L HN 0.395 nan 8.230 nan 0.000 0.432 66 D N -1.150 119.267 120.400 0.030 0.000 2.354 66 D HA -0.149 4.491 4.640 0.000 0.000 0.216 66 D C 2.260 178.590 176.300 0.050 0.000 0.970 66 D CA 1.216 55.241 54.000 0.041 0.000 0.905 66 D CB -0.249 40.572 40.800 0.034 0.000 0.903 66 D HN 0.580 nan 8.370 nan 0.000 0.508 67 S N 0.215 115.941 115.700 0.043 0.000 2.486 67 S HA -0.013 4.457 4.470 0.000 0.000 0.220 67 S C 1.710 176.345 174.600 0.058 0.000 1.011 67 S CA -0.172 58.055 58.200 0.045 0.000 0.921 67 S CB -0.359 62.859 63.200 0.031 0.000 0.785 67 S HN 0.468 nan 8.310 nan 0.000 0.517 68 I N 0.092 120.700 120.570 0.062 0.000 4.009 68 I HA 0.472 4.642 4.170 0.000 0.000 0.331 68 I C -0.109 176.069 176.117 0.101 0.000 1.462 68 I CA -0.605 60.741 61.300 0.077 0.000 1.117 68 I CB 0.545 38.584 38.000 0.066 0.000 1.091 68 I HN 0.306 nan 8.210 nan 0.000 0.410 69 S N -0.310 115.453 115.700 0.104 0.000 2.596 69 S HA 0.726 5.196 4.470 0.000 0.000 0.270 69 S C -1.162 173.522 174.600 0.141 0.000 1.155 69 S CA -0.685 57.594 58.200 0.131 0.000 0.827 69 S CB 2.550 65.809 63.200 0.098 0.000 1.130 69 S HN 0.028 nan 8.310 nan 0.000 0.467 70 V N 2.533 122.563 119.914 0.193 0.000 2.769 70 V HA 0.791 4.911 4.120 0.000 0.000 0.312 70 V C -2.409 173.812 176.094 0.211 0.000 1.061 70 V CA -2.109 60.318 62.300 0.213 0.000 0.931 70 V CB 2.214 34.196 31.823 0.265 0.000 1.010 70 V HN 0.969 nan 8.190 nan 0.000 0.433 71 P HA 0.506 nan 4.420 nan 0.000 0.297 71 P C -1.327 176.110 177.300 0.228 0.000 1.307 71 P CA -0.362 62.816 63.100 0.129 0.000 0.773 71 P CB 1.507 33.265 31.700 0.097 0.000 1.265 72 S N -2.682 113.129 115.700 0.186 0.000 2.570 72 S HA 0.494 4.964 4.470 0.000 0.000 0.270 72 S C 0.259 174.972 174.600 0.187 0.000 1.149 72 S CA -0.464 57.910 58.200 0.290 0.000 0.837 72 S CB 1.159 64.675 63.200 0.527 0.000 1.124 72 S HN 0.266 nan 8.310 nan 0.000 0.465 73 S N 0.765 116.580 115.700 0.191 0.000 2.564 73 S HA 0.421 4.891 4.470 0.000 0.000 0.231 73 S C 0.663 175.352 174.600 0.149 0.000 1.067 73 S CA 0.439 58.719 58.200 0.133 0.000 0.908 73 S CB 0.162 63.426 63.200 0.106 0.000 0.809 73 S HN 1.174 nan 8.310 nan 0.000 0.491 74 S N 0.397 116.218 115.700 0.203 0.000 2.651 74 S HA 0.741 5.211 4.470 0.000 0.000 0.279 74 S C -0.974 173.806 174.600 0.300 0.000 1.148 74 S CA -0.842 57.485 58.200 0.212 0.000 0.837 74 S CB 1.678 64.972 63.200 0.156 0.000 1.138 74 S HN 0.206 nan 8.310 nan 0.000 0.478 75 M N 1.916 121.693 119.600 0.295 0.000 2.181 75 M HA 0.540 5.020 4.480 0.000 0.000 0.323 75 M C -1.466 174.960 176.300 0.210 0.000 1.004 75 M CA -0.222 55.258 55.300 0.300 0.000 0.941 75 M CB 1.422 34.211 32.600 0.315 0.000 1.579 75 M HN 0.727 nan 8.290 nan 0.000 0.427 76 E N 4.015 124.293 120.200 0.129 0.000 2.207 76 E HA 0.379 4.729 4.350 0.000 0.000 0.270 76 E C -1.847 174.787 176.600 0.056 0.000 0.927 76 E CA -0.291 56.196 56.400 0.144 0.000 0.799 76 E CB 1.833 31.591 29.700 0.097 0.000 1.172 76 E HN 0.647 nan 8.360 nan 0.000 0.404 77 Y N 0.015 120.507 120.300 0.320 0.000 2.338 77 Y HA 0.447 4.997 4.550 -0.000 0.000 0.333 77 Y C -0.263 175.789 175.900 0.253 0.000 0.968 77 Y CA -0.885 57.419 58.100 0.341 0.000 1.123 77 Y CB 1.847 40.473 38.460 0.276 0.000 1.165 77 Y HN 0.084 nan 8.280 nan 0.000 0.452 78 V N 2.571 122.718 119.914 0.388 0.000 2.760 78 V HA 0.182 4.302 4.120 0.000 0.000 0.309 78 V C -0.742 175.453 176.094 0.168 0.000 1.077 78 V CA -1.086 61.390 62.300 0.294 0.000 0.910 78 V CB 2.213 34.312 31.823 0.460 0.000 1.008 78 V HN 0.707 nan 8.190 nan 0.000 0.424 79 D N 3.596 124.042 120.400 0.077 0.000 2.363 79 D HA 0.168 4.808 4.640 0.000 0.000 0.263 79 D C 0.947 177.206 176.300 -0.068 0.000 1.258 79 D CA 0.366 54.361 54.000 -0.008 0.000 0.907 79 D CB 1.829 42.608 40.800 -0.036 0.000 1.107 79 D HN 0.704 nan 8.370 nan 0.000 0.495 80 A N 4.014 126.731 122.820 -0.172 0.000 2.235 80 A HA -0.051 4.269 4.320 0.000 0.000 0.208 80 A C 1.677 179.175 177.584 -0.143 0.000 1.172 80 A CA 0.268 52.082 52.037 -0.371 0.000 0.786 80 A CB -0.071 18.477 19.000 -0.755 0.000 0.804 80 A HN 0.576 nan 8.150 nan 0.000 0.479 81 L N -1.043 120.135 121.223 -0.076 0.000 2.269 81 L HA 0.057 4.397 4.340 0.000 0.000 0.200 81 L C 2.599 179.464 176.870 -0.008 0.000 1.069 81 L CA 2.391 57.220 54.840 -0.018 0.000 0.804 81 L CB -0.178 41.865 42.059 -0.026 0.000 0.987 81 L HN 0.455 nan 8.230 nan 0.000 0.468 82 T N -4.916 109.574 114.554 -0.107 0.000 3.014 82 T HA 0.313 4.663 4.350 0.000 0.000 0.250 82 T C 1.464 175.839 174.700 -0.541 0.000 1.060 82 T CA 0.478 62.464 62.100 -0.189 0.000 1.040 82 T CB 0.386 69.173 68.868 -0.136 0.000 0.971 82 T HN 0.429 nan 8.240 nan 0.000 0.497 83 G N 1.266 109.617 108.800 -0.747 0.000 2.176 83 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 83 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 83 G C -0.137 174.465 174.900 -0.497 0.000 0.979 83 G CA 0.183 44.464 45.100 -1.365 0.000 0.641 83 G HN 0.763 nan 8.290 nan 0.000 0.530 84 E N 0.707 120.745 120.200 -0.269 0.000 2.465 84 E HA 0.200 4.550 4.350 0.000 0.000 0.260 84 E C 0.585 177.177 176.600 -0.012 0.000 0.980 84 E CA -0.291 56.045 56.400 -0.106 0.000 0.927 84 E CB 0.235 29.896 29.700 -0.065 0.000 0.934 84 E HN 0.360 nan 8.360 nan 0.000 0.459 85 R N 3.733 124.252 120.500 0.032 0.000 2.210 85 R HA 0.125 4.465 4.340 0.000 0.000 0.338 85 R C 0.506 176.863 176.300 0.094 0.000 1.062 85 R CA -0.297 55.860 56.100 0.096 0.000 0.902 85 R CB 0.718 31.077 30.300 0.099 0.000 1.050 85 R HN 0.395 nan 8.270 nan 0.000 0.461 86 V N 2.879 122.873 119.914 0.133 0.000 3.354 86 V HA 0.253 4.373 4.120 0.000 0.000 0.258 86 V C 0.764 176.918 176.094 0.100 0.000 1.159 86 V CA 1.079 63.442 62.300 0.104 0.000 1.125 86 V CB 0.787 32.675 31.823 0.108 0.000 0.774 86 V HN 0.951 nan 8.190 nan 0.000 0.464 87 G N -1.450 107.465 108.800 0.192 0.000 2.489 87 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 87 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 87 G C -1.436 173.679 174.900 0.357 0.000 1.487 87 G CA 0.063 45.267 45.100 0.174 0.000 0.795 87 G HN -0.042 nan 8.290 nan 0.000 0.513 88 S N -0.955 114.912 115.700 0.279 0.000 2.605 88 S HA 0.616 5.086 4.470 0.000 0.000 0.279 88 S C -1.481 173.253 174.600 0.224 0.000 1.166 88 S CA -0.424 57.942 58.200 0.276 0.000 0.975 88 S CB 1.528 64.829 63.200 0.168 0.000 1.111 88 S HN 1.165 nan 8.310 nan 0.000 0.465 89 V N 6.427 126.503 119.914 0.269 0.000 2.686 89 V HA 0.554 4.674 4.120 0.000 0.000 0.306 89 V C -2.418 173.781 176.094 0.175 0.000 1.065 89 V CA -1.954 60.468 62.300 0.204 0.000 0.894 89 V CB 2.448 34.416 31.823 0.241 0.000 1.004 89 V HN 0.708 nan 8.190 nan 0.000 0.424 90 P HA 0.460 nan 4.420 nan 0.000 0.268 90 P C -0.734 176.615 177.300 0.083 0.000 1.205 90 P CA 0.286 63.440 63.100 0.090 0.000 0.771 90 P CB 0.778 32.508 31.700 0.050 0.000 0.858 91 A N 2.435 125.302 122.820 0.079 0.000 2.599 91 A HA 0.607 4.927 4.320 0.000 0.000 0.290 91 A C -1.119 176.439 177.584 -0.042 0.000 1.101 91 A CA -0.524 51.517 52.037 0.007 0.000 0.674 91 A CB 1.200 20.317 19.000 0.194 0.000 1.277 91 A HN 0.507 nan 8.150 nan 0.000 0.419 92 D N -1.299 118.956 120.400 -0.243 0.000 2.636 92 D HA 0.153 4.793 4.640 0.000 0.000 0.270 92 D C -0.720 175.442 176.300 -0.230 0.000 1.430 92 D CA -0.285 53.609 54.000 -0.176 0.000 0.796 92 D CB -0.840 39.858 40.800 -0.169 0.000 1.117 92 D HN 0.504 nan 8.370 nan 0.000 0.480 93 W N 1.893 123.131 121.300 -0.103 0.000 2.314 93 W HA 0.121 4.781 4.660 0.000 0.000 0.339 93 W C 1.125 177.240 176.519 -0.673 0.000 1.293 93 W CA -0.230 56.924 57.345 -0.319 0.000 1.288 93 W CB 0.594 29.894 29.460 -0.267 0.000 1.186 93 W HN -0.335 nan 8.180 nan 0.000 0.566 94 R N 2.539 122.834 120.500 -0.341 0.000 2.540 94 R HA 0.569 4.909 4.340 0.000 0.000 0.287 94 R C -1.242 174.739 176.300 -0.532 0.000 0.980 94 R CA -1.082 54.779 56.100 -0.398 0.000 0.966 94 R CB 1.177 31.416 30.300 -0.101 0.000 1.106 94 R HN 0.230 nan 8.270 nan 0.000 0.480 95 F N -0.187 119.875 119.950 0.188 0.000 2.482 95 F HA 0.392 4.919 4.527 0.000 0.000 0.331 95 F C 0.843 176.761 175.800 0.196 0.000 1.115 95 F CA -0.660 57.455 58.000 0.192 0.000 0.955 95 F CB 2.044 41.223 39.000 0.299 0.000 1.136 95 F HN 0.369 nan 8.300 nan 0.000 0.452 96 T N 0.511 115.273 114.554 0.346 0.000 2.768 96 T HA 0.763 5.113 4.350 0.000 0.000 0.268 96 T C -0.606 174.250 174.700 0.261 0.000 0.969 96 T CA -0.445 61.806 62.100 0.252 0.000 1.008 96 T CB 1.240 70.211 68.868 0.172 0.000 1.371 96 T HN 0.719 nan 8.240 nan 0.000 0.587 97 S N -0.436 115.388 115.700 0.207 0.000 2.568 97 S HA 0.405 4.875 4.470 0.000 0.000 0.293 97 S C 0.466 175.200 174.600 0.223 0.000 1.089 97 S CA -0.704 57.627 58.200 0.218 0.000 0.945 97 S CB 1.083 64.397 63.200 0.190 0.000 1.077 97 S HN 0.769 nan 8.310 nan 0.000 0.485 98 Y N 1.777 122.162 120.300 0.142 0.000 2.069 98 Y HA -0.275 4.275 4.550 0.000 0.000 0.278 98 Y C 1.660 177.658 175.900 0.165 0.000 1.175 98 Y CA 2.629 60.816 58.100 0.144 0.000 1.134 98 Y CB -0.409 38.124 38.460 0.122 0.000 0.965 98 Y HN 0.781 nan 8.280 nan 0.000 0.498 99 D N -0.727 119.921 120.400 0.412 0.000 2.149 99 D HA -0.172 4.468 4.640 0.000 0.000 0.198 99 D C 2.356 178.783 176.300 0.211 0.000 0.990 99 D CA 1.602 55.793 54.000 0.319 0.000 0.839 99 D CB -0.321 40.608 40.800 0.216 0.000 0.948 99 D HN 0.326 nan 8.370 nan 0.000 0.460 100 S N -0.087 115.708 115.700 0.158 0.000 2.368 100 S HA -0.080 4.390 4.470 0.000 0.000 0.224 100 S C 1.927 176.576 174.600 0.081 0.000 1.029 100 S CA 0.411 58.680 58.200 0.115 0.000 0.988 100 S CB 0.106 63.374 63.200 0.114 0.000 0.838 100 S HN 0.199 nan 8.310 nan 0.000 0.462 101 I N 0.394 120.994 120.570 0.050 0.000 2.162 101 I HA -0.105 4.065 4.170 0.000 0.000 0.238 101 I C 2.141 178.253 176.117 -0.008 0.000 1.076 101 I CA 1.353 62.654 61.300 0.003 0.000 1.353 101 I CB -1.530 36.444 38.000 -0.044 0.000 1.063 101 I HN 0.305 nan 8.210 nan 0.000 0.408 102 Y N 2.230 122.417 120.300 -0.189 0.000 2.081 102 Y HA -0.234 4.316 4.550 0.000 0.000 0.280 102 Y C 2.555 178.480 175.900 0.041 0.000 1.163 102 Y CA 2.024 60.060 58.100 -0.107 0.000 1.135 102 Y CB -0.841 37.561 38.460 -0.097 0.000 0.970 102 Y HN 0.145 nan 8.280 nan 0.000 0.498 103 G N -0.515 108.340 108.800 0.092 0.000 2.491 103 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 103 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 103 G C 1.919 176.807 174.900 -0.020 0.000 1.180 103 G CA 0.970 46.098 45.100 0.047 0.000 0.774 103 G HN 0.664 nan 8.290 nan 0.000 0.562 104 G N 0.876 109.677 108.800 0.001 0.000 2.491 104 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 104 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 104 G C 1.845 176.732 174.900 -0.021 0.000 1.180 104 G CA 0.976 46.075 45.100 -0.000 0.000 0.774 104 G HN 0.430 nan 8.290 nan 0.000 0.562 105 L N -1.227 119.968 121.223 -0.046 0.000 2.027 105 L HA -0.038 4.302 4.340 0.000 0.000 0.206 105 L C 2.613 179.420 176.870 -0.106 0.000 1.074 105 L CA 1.274 56.087 54.840 -0.046 0.000 0.745 105 L CB -0.532 41.485 42.059 -0.070 0.000 0.898 105 L HN 0.291 nan 8.230 nan 0.000 0.433 106 Y N 1.171 121.231 120.300 -0.400 0.000 2.200 106 Y HA -0.298 4.252 4.550 0.000 0.000 0.290 106 Y C 2.610 178.369 175.900 -0.235 0.000 1.137 106 Y CA 1.910 59.734 58.100 -0.458 0.000 1.163 106 Y CB -0.220 37.724 38.460 -0.860 0.000 0.988 106 Y HN 0.279 nan 8.280 nan 0.000 0.518 107 E N 0.063 120.091 120.200 -0.287 0.000 2.085 107 E HA -0.227 4.123 4.350 0.000 0.000 0.194 107 E C 2.001 178.455 176.600 -0.244 0.000 0.994 107 E CA 1.954 58.192 56.400 -0.270 0.000 0.801 107 E CB -0.498 29.140 29.700 -0.103 0.000 0.743 107 E HN 0.607 nan 8.360 nan 0.000 0.453 108 L N -0.327 120.819 121.223 -0.129 0.000 2.141 108 L HA -0.074 4.266 4.340 0.000 0.000 0.209 108 L C 2.339 179.187 176.870 -0.037 0.000 1.094 108 L CA 0.724 55.539 54.840 -0.041 0.000 0.763 108 L CB -0.328 41.785 42.059 0.090 0.000 0.908 108 L HN 0.240 nan 8.230 nan 0.000 0.437 109 F N 0.562 120.356 119.950 -0.259 0.000 2.187 109 F HA 0.220 4.747 4.527 0.000 0.000 0.295 109 F C 1.436 177.054 175.800 -0.303 0.000 1.091 109 F CA 0.799 58.658 58.000 -0.234 0.000 1.308 109 F CB -0.263 38.628 39.000 -0.181 0.000 1.030 109 F HN 0.084 nan 8.300 nan 0.000 0.487 110 G N 0.071 108.499 108.800 -0.619 0.000 2.712 110 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 110 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 110 G C -2.161 172.398 174.900 -0.568 0.000 1.321 110 G CA -0.398 44.316 45.100 -0.644 0.000 0.813 110 G HN 0.174 nan 8.290 nan 0.000 0.599 111 P HA 0.045 nan 4.420 nan 0.000 0.231 111 P C 1.424 178.656 177.300 -0.112 0.000 1.168 111 P CA 0.991 64.061 63.100 -0.051 0.000 0.779 111 P CB 0.210 31.927 31.700 0.028 0.000 0.844 112 E N 1.151 121.210 120.200 -0.234 0.000 2.068 112 E HA -0.195 4.155 4.350 0.000 0.000 0.207 112 E C 1.476 177.901 176.600 -0.291 0.000 1.032 112 E CA 1.434 57.693 56.400 -0.235 0.000 0.839 112 E CB -0.415 29.129 29.700 -0.260 0.000 0.758 112 E HN 0.406 nan 8.360 nan 0.000 0.457 113 R N -0.891 119.396 120.500 -0.355 0.000 2.586 113 R HA 0.125 4.465 4.340 0.000 0.000 0.336 113 R C -0.328 175.881 176.300 -0.151 0.000 1.060 113 R CA -0.255 55.659 56.100 -0.309 0.000 1.079 113 R CB 0.339 30.584 30.300 -0.090 0.000 1.317 113 R HN 0.063 nan 8.270 nan 0.000 0.568 114 Y N 1.731 121.901 120.300 -0.217 0.000 2.504 114 Y HA 0.198 4.748 4.550 -0.000 0.000 0.339 114 Y C -0.409 175.370 175.900 -0.201 0.000 0.974 114 Y CA -0.772 57.347 58.100 0.032 0.000 1.232 114 Y CB 0.303 38.962 38.460 0.331 0.000 1.108 114 Y HN 0.091 nan 8.280 nan 0.000 0.509 115 H N 4.886 123.811 119.070 -0.241 0.000 2.741 115 H HA 0.181 4.737 4.556 -0.000 0.000 0.282 115 H C 0.364 175.566 175.328 -0.210 0.000 1.122 115 H CA -0.213 55.709 56.048 -0.210 0.000 1.293 115 H CB 0.506 30.074 29.762 -0.324 0.000 1.415 115 H HN 0.647 nan 8.280 nan 0.000 0.472 116 T N -0.428 114.130 114.554 0.007 0.000 2.849 116 T HA 0.117 4.467 4.350 0.000 0.000 0.284 116 T C 0.968 175.665 174.700 -0.005 0.000 1.004 116 T CA -0.567 61.537 62.100 0.006 0.000 1.021 116 T CB 0.967 69.885 68.868 0.084 0.000 1.013 116 T HN 0.575 nan 8.240 nan 0.000 0.527 117 S N 0.006 115.701 115.700 -0.007 0.000 3.476 117 S HA -0.122 4.348 4.470 0.000 0.000 0.309 117 S C -0.097 174.473 174.600 -0.051 0.000 1.222 117 S CA 0.673 58.866 58.200 -0.012 0.000 0.922 117 S CB -1.162 62.037 63.200 -0.002 0.000 1.023 117 S HN 0.786 nan 8.310 nan 0.000 0.591 118 K N 1.297 121.638 120.400 -0.098 0.000 2.357 118 K HA 0.426 4.746 4.320 0.000 0.000 0.251 118 K C -0.325 176.289 176.600 0.023 0.000 1.069 118 K CA -0.268 55.860 56.287 -0.266 0.000 0.994 118 K CB 0.899 33.054 32.500 -0.575 0.000 1.411 118 K HN 0.361 nan 8.250 nan 0.000 0.450 119 C N 5.223 124.634 119.300 0.185 0.000 2.239 119 C HA 0.362 4.822 4.460 0.000 0.000 0.325 119 C C 0.385 175.588 174.990 0.354 0.000 1.231 119 C CA -1.113 58.045 59.018 0.234 0.000 1.652 119 C CB -1.011 26.801 27.740 0.120 0.000 2.284 119 C HN 0.792 nan 8.230 nan 0.000 0.499 120 L N 6.118 127.525 121.223 0.306 0.000 2.490 120 L HA 0.271 4.611 4.340 0.000 0.000 0.274 120 L C 0.704 177.561 176.870 -0.022 0.000 1.201 120 L CA 0.808 55.666 54.840 0.029 0.000 0.869 120 L CB 1.357 43.401 42.059 -0.024 0.000 1.123 120 L HN 0.642 nan 8.230 nan 0.000 0.484 121 V N 3.480 123.328 119.914 -0.109 0.000 3.309 121 V HA 0.581 4.701 4.120 0.000 0.000 0.268 121 V C 0.323 176.357 176.094 -0.100 0.000 1.631 121 V CA 0.590 62.849 62.300 -0.068 0.000 1.018 121 V CB 0.548 32.354 31.823 -0.028 0.000 0.841 121 V HN 0.877 nan 8.190 nan 0.000 0.418 122 G N 0.556 109.258 108.800 -0.164 0.000 2.696 122 G HA2 0.658 4.618 3.960 0.000 0.000 0.295 122 G HA3 0.658 4.618 3.960 0.000 0.000 0.295 122 G C -2.458 172.329 174.900 -0.189 0.000 1.398 122 G CA -0.524 44.485 45.100 -0.152 0.000 0.920 122 G HN 0.248 nan 8.290 nan 0.000 0.492 123 L N 1.045 122.183 121.223 -0.140 0.000 2.482 123 L HA 0.843 5.183 4.340 0.000 0.000 0.263 123 L C -0.244 176.566 176.870 -0.101 0.000 0.957 123 L CA -0.403 54.356 54.840 -0.134 0.000 0.836 123 L CB 2.292 44.286 42.059 -0.108 0.000 1.324 123 L HN 1.097 nan 8.230 nan 0.000 0.406 124 S N 2.848 118.488 115.700 -0.101 0.000 2.547 124 S HA 0.878 5.348 4.470 0.000 0.000 0.270 124 S C -1.687 172.866 174.600 -0.078 0.000 1.150 124 S CA -0.817 57.337 58.200 -0.078 0.000 0.850 124 S CB 2.021 65.177 63.200 -0.073 0.000 1.118 124 S HN 0.728 nan 8.310 nan 0.000 0.461 125 Q N 0.530 120.292 119.800 -0.064 0.000 2.340 125 Q HA 0.693 5.033 4.340 0.000 0.000 0.276 125 Q C -1.656 174.305 176.000 -0.065 0.000 1.048 125 Q CA -0.899 54.860 55.803 -0.073 0.000 0.832 125 Q CB 1.651 30.349 28.738 -0.067 0.000 1.373 125 Q HN 0.668 nan 8.270 nan 0.000 0.409 126 D N 0.797 121.150 120.400 -0.079 0.000 2.570 126 D HA 0.224 4.864 4.640 0.000 0.000 0.266 126 D C 0.685 176.933 176.300 -0.085 0.000 1.182 126 D CA -0.123 53.836 54.000 -0.068 0.000 1.088 126 D CB 0.071 40.834 40.800 -0.060 0.000 1.186 126 D HN 0.507 nan 8.370 nan 0.000 0.618 127 S N -1.686 113.969 115.700 -0.075 0.000 2.562 127 S HA 0.031 4.500 4.470 0.000 0.000 0.221 127 S C 0.834 175.360 174.600 -0.123 0.000 0.975 127 S CA 0.120 58.269 58.200 -0.084 0.000 0.918 127 S CB -0.235 62.935 63.200 -0.050 0.000 0.772 127 S HN 0.386 nan 8.310 nan 0.000 0.531 128 E N 1.817 121.939 120.200 -0.129 0.000 2.207 128 E HA 0.168 4.518 4.350 0.000 0.000 0.197 128 E C 1.027 177.501 176.600 -0.211 0.000 0.914 128 E CA 1.219 57.529 56.400 -0.149 0.000 0.914 128 E CB -0.373 29.270 29.700 -0.096 0.000 0.893 128 E HN 0.662 nan 8.360 nan 0.000 0.479 129 T N -1.232 113.218 114.554 -0.174 0.000 2.916 129 T HA 0.671 5.021 4.350 0.000 0.000 0.292 129 T C -0.106 174.496 174.700 -0.164 0.000 1.064 129 T CA -0.895 61.100 62.100 -0.175 0.000 1.011 129 T CB 1.995 70.794 68.868 -0.116 0.000 1.152 129 T HN -0.172 nan 8.240 nan 0.000 0.510 130 V N 1.553 121.376 119.914 -0.152 0.000 2.513 130 V HA 0.498 4.618 4.120 0.000 0.000 0.299 130 V C -0.113 175.911 176.094 -0.117 0.000 1.035 130 V CA -0.875 61.352 62.300 -0.122 0.000 0.889 130 V CB 1.563 33.325 31.823 -0.101 0.000 0.988 130 V HN 0.907 nan 8.190 nan 0.000 0.440 131 Q N 3.463 123.189 119.800 -0.123 0.000 2.307 131 Q HA 0.633 4.973 4.340 0.000 0.000 0.262 131 Q C -1.184 174.691 176.000 -0.208 0.000 0.961 131 Q CA -0.404 55.312 55.803 -0.145 0.000 0.882 131 Q CB 1.999 30.664 28.738 -0.122 0.000 1.264 131 Q HN 0.681 nan 8.270 nan 0.000 0.446 132 M N 2.686 122.106 119.600 -0.300 0.000 2.311 132 M HA 0.473 4.953 4.480 0.000 0.000 0.325 132 M C -0.663 175.239 176.300 -0.664 0.000 1.061 132 M CA -0.288 54.698 55.300 -0.523 0.000 0.957 132 M CB 1.958 34.145 32.600 -0.689 0.000 1.646 132 M HN 0.231 nan 8.290 nan 0.000 0.434 133 R N 2.283 122.378 120.500 -0.674 0.000 2.534 133 R HA 0.653 4.993 4.340 0.000 0.000 0.301 133 R C -1.519 174.409 176.300 -0.619 0.000 0.961 133 R CA -0.441 55.339 56.100 -0.533 0.000 0.871 133 R CB 1.795 31.941 30.300 -0.256 0.000 1.170 133 R HN 0.504 nan 8.270 nan 0.000 0.446 134 F N -0.259 119.644 119.950 -0.079 0.000 2.483 134 F HA 0.162 4.689 4.527 -0.000 0.000 0.329 134 F C 1.810 177.589 175.800 -0.034 0.000 1.064 134 F CA -0.583 57.383 58.000 -0.057 0.000 0.986 134 F CB 1.750 40.718 39.000 -0.053 0.000 1.218 134 F HN 0.553 nan 8.300 nan 0.000 0.484 135 S N -0.919 114.896 115.700 0.191 0.000 2.442 135 S HA -0.200 4.270 4.470 0.000 0.000 0.236 135 S C 1.076 175.724 174.600 0.080 0.000 1.007 135 S CA 1.261 59.517 58.200 0.094 0.000 0.965 135 S CB -0.618 62.626 63.200 0.074 0.000 0.773 135 S HN 0.761 nan 8.310 nan 0.000 0.504 136 D N 0.551 121.015 120.400 0.106 0.000 2.328 136 D HA 0.236 4.876 4.640 0.000 0.000 0.226 136 D C 1.363 177.703 176.300 0.066 0.000 1.066 136 D CA 0.529 54.571 54.000 0.069 0.000 0.861 136 D CB -0.680 40.150 40.800 0.051 0.000 0.912 136 D HN 0.546 nan 8.370 nan 0.000 0.521 137 G N 0.086 108.932 108.800 0.075 0.000 2.176 137 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 137 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 137 G C 0.510 175.448 174.900 0.064 0.000 0.979 137 G CA 0.657 45.788 45.100 0.051 0.000 0.641 137 G HN 0.810 nan 8.290 nan 0.000 0.530 138 T N -2.144 112.483 114.554 0.121 0.000 2.881 138 T HA 0.759 5.109 4.350 0.000 0.000 0.278 138 T C -0.058 174.751 174.700 0.180 0.000 0.982 138 T CA -0.094 62.090 62.100 0.140 0.000 0.989 138 T CB 2.504 71.453 68.868 0.135 0.000 1.058 138 T HN 0.291 nan 8.240 nan 0.000 0.529 139 K N -0.562 119.915 120.400 0.127 0.000 2.350 139 K HA 0.846 5.166 4.320 0.000 0.000 0.241 139 K C -0.998 175.662 176.600 0.100 0.000 0.994 139 K CA -0.591 55.721 56.287 0.042 0.000 0.839 139 K CB 2.303 34.788 32.500 -0.025 0.000 1.244 139 K HN 1.030 nan 8.250 nan 0.000 0.443 140 A N 0.975 123.791 122.820 -0.007 0.000 2.594 140 A HA 0.659 4.979 4.320 0.000 0.000 0.291 140 A C -1.550 175.986 177.584 -0.079 0.000 1.105 140 A CA -0.633 51.398 52.037 -0.010 0.000 0.694 140 A CB 1.405 20.385 19.000 -0.034 0.000 1.291 140 A HN 0.631 nan 8.150 nan 0.000 0.410 141 E N -0.661 119.521 120.200 -0.030 0.000 2.288 141 E HA 0.713 5.063 4.350 0.000 0.000 0.268 141 E C -0.694 175.900 176.600 -0.010 0.000 0.885 141 E CA -0.721 55.654 56.400 -0.041 0.000 0.767 141 E CB 2.455 32.136 29.700 -0.032 0.000 1.220 141 E HN 1.107 nan 8.360 nan 0.000 0.427 142 A N 1.772 124.570 122.820 -0.036 0.000 2.610 142 A HA 0.360 4.680 4.320 0.000 0.000 0.291 142 A C -0.546 176.979 177.584 -0.099 0.000 1.086 142 A CA -0.655 51.370 52.037 -0.020 0.000 0.677 142 A CB 1.064 20.084 19.000 0.034 0.000 1.278 142 A HN 0.735 nan 8.150 nan 0.000 0.414 143 N N -1.055 117.573 118.700 -0.121 0.000 2.376 143 N HA 0.091 4.831 4.740 0.000 0.000 0.177 143 N C -0.740 174.362 175.510 -0.681 0.000 1.024 143 N CA 1.078 53.912 53.050 -0.361 0.000 0.893 143 N CB 0.093 38.426 38.487 -0.256 0.000 0.980 143 N HN 0.642 nan 8.380 nan 0.000 0.439 144 W N -0.095 121.175 121.300 -0.050 0.000 2.998 144 W HA 0.574 5.234 4.660 -0.000 0.000 0.335 144 W C -1.386 175.103 176.519 -0.049 0.000 1.110 144 W CA -0.725 56.593 57.345 -0.045 0.000 1.230 144 W CB 1.217 30.596 29.460 -0.135 0.000 1.405 144 W HN -0.438 nan 8.180 nan 0.000 0.493 145 V N 4.729 124.775 119.914 0.221 0.000 2.407 145 V HA 0.407 4.527 4.120 0.000 0.000 0.291 145 V C -0.172 176.019 176.094 0.161 0.000 1.018 145 V CA -0.881 61.503 62.300 0.141 0.000 0.842 145 V CB 1.255 33.120 31.823 0.071 0.000 0.996 145 V HN 0.423 nan 8.190 nan 0.000 0.426 146 I N 4.154 124.801 120.570 0.128 0.000 2.325 146 I HA 0.388 4.558 4.170 0.000 0.000 0.291 146 I C 1.103 177.292 176.117 0.120 0.000 1.019 146 I CA -0.003 61.370 61.300 0.121 0.000 1.302 146 I CB 1.328 39.374 38.000 0.076 0.000 1.401 146 I HN 0.723 nan 8.210 nan 0.000 0.485 147 G N 5.122 114.001 108.800 0.132 0.000 2.530 147 G HA2 0.454 4.414 3.960 0.000 0.000 0.313 147 G HA3 0.454 4.414 3.960 0.000 0.000 0.313 147 G C 0.300 175.270 174.900 0.117 0.000 0.971 147 G CA -0.261 44.908 45.100 0.114 0.000 1.237 147 G HN 0.801 nan 8.290 nan 0.000 0.446 148 A N 2.962 125.844 122.820 0.105 0.000 2.855 148 A HA 0.362 4.682 4.320 0.000 0.000 0.301 148 A C 0.896 178.538 177.584 0.097 0.000 1.076 148 A CA -0.302 51.796 52.037 0.101 0.000 1.004 148 A CB 0.257 19.310 19.000 0.088 0.000 1.152 148 A HN 0.554 nan 8.150 nan 0.000 0.531 149 D N -0.518 119.935 120.400 0.089 0.000 2.388 149 D HA 0.385 5.025 4.640 0.000 0.000 0.221 149 D C 0.851 177.192 176.300 0.068 0.000 1.133 149 D CA 0.508 54.555 54.000 0.079 0.000 0.831 149 D CB -0.221 40.622 40.800 0.072 0.000 0.962 149 D HN 0.884 nan 8.370 nan 0.000 0.502 150 G N -0.137 108.709 108.800 0.076 0.000 2.681 150 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 150 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 150 G C 0.937 175.870 174.900 0.056 0.000 1.353 150 G CA -0.073 45.069 45.100 0.070 0.000 0.872 150 G HN 0.462 nan 8.290 nan 0.000 0.557 151 G N -0.413 108.415 108.800 0.047 0.000 2.450 151 G HA2 0.306 4.266 3.960 0.000 0.000 0.220 151 G HA3 0.306 4.266 3.960 0.000 0.000 0.220 151 G C 1.513 176.428 174.900 0.024 0.000 1.130 151 G CA 2.309 47.431 45.100 0.037 0.000 0.760 151 G HN 2.044 nan 8.290 nan 0.000 0.557 152 A N 0.268 123.097 122.820 0.016 0.000 2.684 152 A HA 0.593 4.913 4.320 0.000 0.000 0.288 152 A C 1.086 178.677 177.584 0.013 0.000 1.337 152 A CA 0.342 52.383 52.037 0.007 0.000 0.946 152 A CB -0.355 18.642 19.000 -0.006 0.000 1.093 152 A HN 0.346 nan 8.150 nan 0.000 0.543 153 S N -0.278 115.437 115.700 0.024 0.000 2.784 153 S HA 0.035 4.505 4.470 0.000 0.000 0.322 153 S C 1.329 175.937 174.600 0.013 0.000 1.234 153 S CA 0.222 58.439 58.200 0.028 0.000 1.064 153 S CB 0.242 63.465 63.200 0.038 0.000 0.787 153 S HN 0.424 nan 8.310 nan 0.000 0.506 154 V N 6.505 126.426 119.914 0.011 0.000 2.591 154 V HA -0.090 4.030 4.120 0.000 0.000 0.249 154 V C 2.304 178.389 176.094 -0.015 0.000 1.053 154 V CA 1.515 63.812 62.300 -0.004 0.000 1.068 154 V CB -0.489 31.332 31.823 -0.004 0.000 0.689 154 V HN 0.853 nan 8.190 nan 0.000 0.462 155 V N 0.491 120.402 119.914 -0.005 0.000 2.252 155 V HA -0.332 3.788 4.120 0.000 0.000 0.249 155 V C 2.562 178.635 176.094 -0.034 0.000 1.056 155 V CA 2.711 65.002 62.300 -0.014 0.000 1.022 155 V CB -0.792 31.040 31.823 0.015 0.000 0.641 155 V HN 0.533 nan 8.190 nan 0.000 0.445 156 R N 0.328 120.816 120.500 -0.020 0.000 2.075 156 R HA -0.206 4.134 4.340 0.000 0.000 0.232 156 R C 2.441 178.714 176.300 -0.045 0.000 1.126 156 R CA 2.062 58.138 56.100 -0.040 0.000 0.963 156 R CB -0.304 29.995 30.300 -0.001 0.000 0.858 156 R HN 0.505 nan 8.270 nan 0.000 0.435 157 K N -0.015 120.370 120.400 -0.026 0.000 2.063 157 K HA -0.157 4.163 4.320 0.000 0.000 0.208 157 K C 2.101 178.679 176.600 -0.035 0.000 1.048 157 K CA 1.413 57.685 56.287 -0.024 0.000 0.928 157 K CB 0.048 32.538 32.500 -0.017 0.000 0.713 157 K HN 0.088 nan 8.250 nan 0.000 0.442 158 R N 0.414 120.888 120.500 -0.043 0.000 2.115 158 R HA -0.027 4.313 4.340 0.000 0.000 0.226 158 R C 2.302 178.568 176.300 -0.058 0.000 1.100 158 R CA 0.932 57.003 56.100 -0.048 0.000 0.980 158 R CB -0.455 29.812 30.300 -0.054 0.000 0.875 158 R HN 0.320 nan 8.270 nan 0.000 0.445 159 L N -0.245 120.929 121.223 -0.083 0.000 2.162 159 L HA 0.039 4.379 4.340 0.000 0.000 0.205 159 L C 1.748 178.557 176.870 -0.102 0.000 1.086 159 L CA 0.924 55.694 54.840 -0.116 0.000 0.778 159 L CB 0.031 41.952 42.059 -0.230 0.000 0.928 159 L HN 0.064 nan 8.230 nan 0.000 0.446 160 L N -2.011 119.159 121.223 -0.088 0.000 3.174 160 L HA 0.349 4.689 4.340 0.000 0.000 0.283 160 L C 1.265 178.123 176.870 -0.019 0.000 1.187 160 L CA 0.405 55.215 54.840 -0.050 0.000 1.018 160 L CB 0.619 42.644 42.059 -0.058 0.000 1.433 160 L HN 0.285 nan 8.230 nan 0.000 0.593 161 G N 1.745 110.532 108.800 -0.023 0.000 2.155 161 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 161 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 161 G C 0.182 175.080 174.900 -0.004 0.000 0.983 161 G CA 0.218 45.311 45.100 -0.011 0.000 0.676 161 G HN 0.306 nan 8.290 nan 0.000 0.528 162 I N 0.964 121.533 120.570 -0.002 0.000 2.342 162 I HA 0.436 4.606 4.170 0.000 0.000 0.291 162 I C 0.521 176.643 176.117 0.009 0.000 1.010 162 I CA -0.316 60.990 61.300 0.009 0.000 1.308 162 I CB 1.035 39.048 38.000 0.021 0.000 1.400 162 I HN 0.160 nan 8.210 nan 0.000 0.488 163 E N 6.757 126.964 120.200 0.011 0.000 2.355 163 E HA 0.514 4.864 4.350 0.000 0.000 0.261 163 E C -2.458 174.153 176.600 0.018 0.000 0.943 163 E CA -1.973 54.434 56.400 0.011 0.000 0.806 163 E CB 1.315 31.017 29.700 0.004 0.000 1.286 163 E HN 0.293 nan 8.360 nan 0.000 0.424 164 P HA 0.134 nan 4.420 nan 0.000 0.274 164 P C -0.938 176.380 177.300 0.029 0.000 1.231 164 P CA -0.250 62.863 63.100 0.022 0.000 0.790 164 P CB 0.568 32.277 31.700 0.016 0.000 0.951 165 T N 1.719 116.293 114.554 0.033 0.000 2.779 165 T HA 0.209 4.559 4.350 0.000 0.000 0.280 165 T C -0.598 174.141 174.700 0.064 0.000 0.987 165 T CA -0.188 61.941 62.100 0.049 0.000 0.966 165 T CB -0.003 68.885 68.868 0.034 0.000 0.933 165 T HN 0.200 nan 8.240 nan 0.000 0.442 166 Y N 2.868 123.142 120.300 -0.043 0.000 2.805 166 Y HA 0.256 4.806 4.550 -0.000 0.000 0.337 166 Y C 0.963 176.827 175.900 -0.060 0.000 1.252 166 Y CA -0.409 57.651 58.100 -0.066 0.000 1.515 166 Y CB 0.400 38.829 38.460 -0.051 0.000 1.305 166 Y HN 0.709 nan 8.280 nan 0.000 0.600 167 A N 3.747 126.093 122.820 -0.790 0.000 2.348 167 A HA 0.407 4.727 4.320 0.000 0.000 0.224 167 A C 1.628 178.829 177.584 -0.638 0.000 1.227 167 A CA 0.490 52.171 52.037 -0.594 0.000 0.885 167 A CB -0.836 17.833 19.000 -0.551 0.000 0.933 167 A HN 1.763 nan 8.150 nan 0.000 0.506 168 G N -1.674 106.285 108.800 -1.402 0.000 2.176 168 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 168 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 168 G C 0.018 174.873 174.900 -0.076 0.000 0.986 168 G CA 0.547 45.335 45.100 -0.520 0.000 0.643 168 G HN 1.549 nan 8.290 nan 0.000 0.522 169 Y N -1.713 118.381 120.300 -0.343 0.000 2.625 169 Y HA 0.788 5.338 4.550 -0.000 0.000 0.338 169 Y C -0.088 175.902 175.900 0.149 0.000 1.123 169 Y CA -1.198 56.941 58.100 0.065 0.000 1.046 169 Y CB 1.204 39.724 38.460 0.100 0.000 1.299 169 Y HN 0.894 nan 8.280 nan 0.000 0.464 170 V N -1.307 118.775 119.914 0.279 0.000 3.158 170 V HA 0.900 5.020 4.120 0.000 0.000 0.315 170 V C -0.852 175.241 176.094 -0.001 0.000 1.148 170 V CA -0.541 61.771 62.300 0.021 0.000 1.042 170 V CB 1.606 33.315 31.823 -0.190 0.000 1.101 170 V HN 1.078 nan 8.190 nan 0.000 0.448 171 T N 1.037 115.407 114.554 -0.307 0.000 2.848 171 T HA 0.559 4.909 4.350 0.000 0.000 0.285 171 T C -1.463 172.794 174.700 -0.738 0.000 0.995 171 T CA -0.214 61.575 62.100 -0.518 0.000 0.970 171 T CB 0.754 69.219 68.868 -0.671 0.000 0.976 171 T HN 0.703 nan 8.240 nan 0.000 0.441 172 W N 3.943 124.839 121.300 -0.674 0.000 2.316 172 W HA 0.626 5.286 4.660 -0.000 0.000 0.321 172 W C 0.711 176.784 176.519 -0.743 0.000 1.203 172 W CA -0.716 56.171 57.345 -0.762 0.000 1.214 172 W CB 0.840 29.883 29.460 -0.695 0.000 1.169 172 W HN 0.420 nan 8.180 nan 0.000 0.561 173 R N 2.307 122.372 120.500 -0.724 0.000 2.502 173 R HA 0.682 5.022 4.340 0.000 0.000 0.300 173 R C -0.090 175.753 176.300 -0.762 0.000 0.984 173 R CA -0.743 54.845 56.100 -0.854 0.000 0.882 173 R CB 1.667 31.305 30.300 -1.104 0.000 1.180 173 R HN 0.632 nan 8.270 nan 0.000 0.444 174 G N 1.041 109.191 108.800 -1.083 0.000 2.619 174 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 174 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 174 G C -1.391 173.230 174.900 -0.465 0.000 1.334 174 G CA -0.512 44.129 45.100 -0.766 0.000 0.934 174 G HN 0.278 nan 8.290 nan 0.000 0.476 175 V N 0.995 120.865 119.914 -0.073 0.000 2.531 175 V HA 0.534 4.654 4.120 0.000 0.000 0.301 175 V C -0.569 175.598 176.094 0.122 0.000 1.034 175 V CA -0.626 61.680 62.300 0.009 0.000 0.865 175 V CB 1.425 33.261 31.823 0.021 0.000 0.995 175 V HN 0.605 nan 8.190 nan 0.000 0.424 176 L N 4.124 125.431 121.223 0.139 0.000 2.331 176 L HA 0.593 4.933 4.340 0.000 0.000 0.275 176 L C 0.092 177.151 176.870 0.314 0.000 1.022 176 L CA 0.009 54.976 54.840 0.213 0.000 0.812 176 L CB 1.696 43.882 42.059 0.212 0.000 1.257 176 L HN 0.618 nan 8.230 nan 0.000 0.435 177 Q N 2.598 122.576 119.800 0.296 0.000 2.301 177 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 177 Q C -2.355 173.713 176.000 0.113 0.000 1.035 177 Q CA -2.072 53.878 55.803 0.245 0.000 0.856 177 Q CB 1.729 30.532 28.738 0.108 0.000 1.337 177 Q HN 0.289 nan 8.270 nan 0.000 0.450 178 P HA -0.093 nan 4.420 nan 0.000 0.261 178 P C 0.479 177.593 177.300 -0.310 0.000 1.173 178 P CA 1.324 64.001 63.100 -0.705 0.000 0.760 178 P CB 0.293 31.617 31.700 -0.627 0.000 0.783 179 G N 2.710 111.346 108.800 -0.274 0.000 2.232 179 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 179 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 179 G C 0.991 175.868 174.900 -0.038 0.000 0.996 179 G CA -0.031 44.991 45.100 -0.130 0.000 0.626 179 G HN 0.534 nan 8.290 nan 0.000 0.509 180 E N -0.009 120.201 120.200 0.015 0.000 2.274 180 E HA 0.240 4.590 4.350 0.000 0.000 0.194 180 E C 1.080 177.721 176.600 0.068 0.000 0.996 180 E CA 1.222 57.657 56.400 0.059 0.000 0.840 180 E CB 0.265 30.028 29.700 0.106 0.000 0.772 180 E HN 0.704 nan 8.360 nan 0.000 0.491 181 V N -1.926 118.052 119.914 0.106 0.000 3.141 181 V HA 0.666 4.786 4.120 0.000 0.000 0.312 181 V C -0.166 175.973 176.094 0.074 0.000 1.157 181 V CA -1.453 60.901 62.300 0.090 0.000 1.041 181 V CB 1.475 33.381 31.823 0.138 0.000 1.071 181 V HN -0.026 nan 8.190 nan 0.000 0.441 182 A N 0.184 123.028 122.820 0.039 0.000 2.462 182 A HA 0.295 4.615 4.320 0.000 0.000 0.243 182 A C 0.997 178.624 177.584 0.071 0.000 1.076 182 A CA 0.142 52.192 52.037 0.022 0.000 0.773 182 A CB -0.274 18.718 19.000 -0.013 0.000 1.010 182 A HN 0.968 nan 8.150 nan 0.000 0.493 183 D N 0.975 121.400 120.400 0.042 0.000 2.170 183 D HA -0.216 4.424 4.640 0.000 0.000 0.193 183 D C 1.586 177.965 176.300 0.132 0.000 1.004 183 D CA 2.117 56.161 54.000 0.073 0.000 0.860 183 D CB -0.082 40.729 40.800 0.018 0.000 0.931 183 D HN 0.817 nan 8.370 nan 0.000 0.448 184 D N 0.357 120.798 120.400 0.068 0.000 2.224 184 D HA -0.099 4.541 4.640 0.000 0.000 0.205 184 D C 2.044 178.370 176.300 0.044 0.000 0.965 184 D CA 0.488 54.520 54.000 0.053 0.000 0.852 184 D CB -0.440 40.363 40.800 0.006 0.000 0.947 184 D HN 0.146 nan 8.370 nan 0.000 0.494 185 V N 0.337 120.267 119.914 0.027 0.000 2.358 185 V HA -0.155 3.965 4.120 0.000 0.000 0.246 185 V C 2.324 178.521 176.094 0.172 0.000 1.047 185 V CA 1.388 63.686 62.300 -0.003 0.000 1.035 185 V CB -0.847 30.966 31.823 -0.018 0.000 0.658 185 V HN 0.355 nan 8.190 nan 0.000 0.452 186 W N 1.520 122.856 121.300 0.061 0.000 2.333 186 W HA -0.216 4.444 4.660 -0.000 0.000 0.316 186 W C 2.270 178.854 176.519 0.108 0.000 1.215 186 W CA 2.134 59.540 57.345 0.101 0.000 1.278 186 W CB -0.448 29.045 29.460 0.055 0.000 1.154 186 W HN 0.342 nan 8.180 nan 0.000 0.486 187 N N -0.207 118.668 118.700 0.292 0.000 2.381 187 N HA -0.206 4.534 4.740 0.000 0.000 0.182 187 N C 1.442 176.975 175.510 0.040 0.000 1.025 187 N CA 1.258 54.411 53.050 0.172 0.000 0.888 187 N CB -1.051 37.538 38.487 0.171 0.000 0.965 187 N HN 0.305 nan 8.380 nan 0.000 0.438 188 Y N 0.251 120.454 120.300 -0.161 0.000 2.256 188 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 188 Y C 1.246 176.854 175.900 -0.487 0.000 1.155 188 Y CA 1.545 59.423 58.100 -0.371 0.000 1.203 188 Y CB -0.157 37.953 38.460 -0.582 0.000 0.980 188 Y HN -0.112 nan 8.280 nan 0.000 0.530 189 F N -0.876 118.999 119.950 -0.126 0.000 2.731 189 F HA 0.170 4.697 4.527 -0.000 0.000 0.298 189 F C 0.690 176.339 175.800 -0.252 0.000 1.106 189 F CA -0.258 57.592 58.000 -0.251 0.000 1.329 189 F CB -0.451 38.358 39.000 -0.319 0.000 1.100 189 F HN -0.109 nan 8.300 nan 0.000 0.592 190 N N 0.749 119.406 118.700 -0.071 0.000 2.530 190 N HA 0.091 4.831 4.740 0.000 0.000 0.277 190 N C 0.186 175.726 175.510 0.049 0.000 1.168 190 N CA 0.515 53.530 53.050 -0.058 0.000 0.979 190 N CB 0.513 38.993 38.487 -0.011 0.000 1.141 190 N HN 0.130 nan 8.380 nan 0.000 0.459 191 D N -0.034 120.437 120.400 0.119 0.000 2.981 191 D HA -0.193 4.447 4.640 0.000 0.000 0.223 191 D C -1.196 175.241 176.300 0.229 0.000 1.151 191 D CA 1.352 55.466 54.000 0.190 0.000 0.827 191 D CB -0.819 40.069 40.800 0.147 0.000 1.101 191 D HN 0.629 nan 8.370 nan 0.000 0.426 192 K N -0.555 119.986 120.400 0.236 0.000 2.556 192 K HA 0.490 4.810 4.320 0.000 0.000 0.274 192 K C -1.302 175.463 176.600 0.274 0.000 0.966 192 K CA -0.878 55.563 56.287 0.256 0.000 0.865 192 K CB 1.423 33.990 32.500 0.110 0.000 1.444 192 K HN 0.014 nan 8.250 nan 0.000 0.433 193 F N 1.252 121.332 119.950 0.216 0.000 2.427 193 F HA 0.394 4.921 4.527 -0.000 0.000 0.346 193 F C -0.709 175.128 175.800 0.060 0.000 1.120 193 F CA -0.103 57.962 58.000 0.108 0.000 1.033 193 F CB 1.534 40.647 39.000 0.188 0.000 1.126 193 F HN 0.253 nan 8.300 nan 0.000 0.462 194 T N 5.801 120.278 114.554 -0.128 0.000 2.786 194 T HA 0.306 4.656 4.350 0.000 0.000 0.283 194 T C -1.178 173.567 174.700 0.075 0.000 0.992 194 T CA -0.250 61.911 62.100 0.101 0.000 0.954 194 T CB 0.417 69.437 68.868 0.253 0.000 0.934 194 T HN 0.356 nan 8.240 nan 0.000 0.440 195 Y N 1.377 121.848 120.300 0.285 0.000 2.336 195 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 195 Y C 1.190 177.266 175.900 0.293 0.000 1.046 195 Y CA -0.445 57.847 58.100 0.320 0.000 1.198 195 Y CB 1.067 39.690 38.460 0.272 0.000 1.182 195 Y HN 0.785 nan 8.280 nan 0.000 0.502 196 G N 5.992 114.982 108.800 0.317 0.000 2.571 196 G HA2 0.480 4.440 3.960 0.000 0.000 0.327 196 G HA3 0.480 4.440 3.960 0.000 0.000 0.327 196 G C -0.702 174.166 174.900 -0.054 0.000 1.008 196 G CA -0.578 44.405 45.100 -0.195 0.000 1.136 196 G HN 0.548 nan 8.290 nan 0.000 0.444 197 L N 2.176 123.409 121.223 0.018 0.000 2.326 197 L HA 0.567 4.907 4.340 0.000 0.000 0.278 197 L C 0.132 176.988 176.870 -0.023 0.000 1.092 197 L CA -0.477 54.380 54.840 0.027 0.000 0.810 197 L CB 1.272 43.354 42.059 0.038 0.000 1.153 197 L HN 0.259 nan 8.230 nan 0.000 0.439 198 L N 0.992 122.218 121.223 0.005 0.000 2.277 198 L HA 0.405 4.745 4.340 0.000 0.000 0.254 198 L C 0.461 177.330 176.870 -0.001 0.000 1.044 198 L CA -0.830 54.013 54.840 0.004 0.000 0.842 198 L CB 1.644 43.731 42.059 0.047 0.000 1.422 198 L HN 0.448 nan 8.230 nan 0.000 0.422 199 D N 0.533 120.935 120.400 0.003 0.000 2.218 199 D HA -0.119 4.521 4.640 0.000 0.000 0.204 199 D C 0.367 176.668 176.300 0.002 0.000 0.976 199 D CA 1.449 55.451 54.000 0.003 0.000 0.853 199 D CB 0.019 40.825 40.800 0.010 0.000 0.939 199 D HN 0.645 nan 8.370 nan 0.000 0.481 200 D N -1.304 119.099 120.400 0.006 0.000 2.760 200 D HA 0.395 5.035 4.640 0.000 0.000 0.314 200 D C 0.551 176.841 176.300 -0.016 0.000 1.464 200 D CA -0.691 53.300 54.000 -0.014 0.000 0.797 200 D CB 0.418 41.225 40.800 0.012 0.000 1.149 200 D HN 0.123 nan 8.370 nan 0.000 0.455 201 G N -0.160 108.653 108.800 0.022 0.000 2.356 201 G HA2 0.404 4.364 3.960 0.000 0.000 0.300 201 G HA3 0.404 4.364 3.960 0.000 0.000 0.300 201 G C -1.690 173.399 174.900 0.314 0.000 1.331 201 G CA -0.747 44.461 45.100 0.179 0.000 0.905 201 G HN 0.591 nan 8.290 nan 0.000 0.587 202 H N -1.555 117.692 119.070 0.296 0.000 3.017 202 H HA 0.791 5.347 4.556 -0.000 0.000 0.346 202 H C -1.962 173.643 175.328 0.462 0.000 1.286 202 H CA -0.916 55.289 56.048 0.262 0.000 1.120 202 H CB 1.289 31.126 29.762 0.125 0.000 1.860 202 H HN 0.610 nan 8.280 nan 0.000 0.542 203 L N 1.510 122.849 121.223 0.193 0.000 2.333 203 L HA 0.530 4.870 4.340 0.000 0.000 0.269 203 L C -0.207 176.814 176.870 0.251 0.000 1.010 203 L CA -0.950 53.974 54.840 0.140 0.000 0.818 203 L CB 1.725 43.755 42.059 -0.047 0.000 1.306 203 L HN 0.656 nan 8.230 nan 0.000 0.430 204 I N -0.185 120.486 120.570 0.170 0.000 2.730 204 I HA 1.013 5.183 4.170 0.000 0.000 0.298 204 I C -0.698 175.308 176.117 -0.184 0.000 1.089 204 I CA -0.761 60.520 61.300 -0.032 0.000 1.041 204 I CB 2.212 40.246 38.000 0.058 0.000 1.235 204 I HN 0.536 nan 8.210 nan 0.000 0.423 205 A N 4.036 126.595 122.820 -0.436 0.000 2.520 205 A HA 0.941 5.261 4.320 0.000 0.000 0.298 205 A C -1.566 175.693 177.584 -0.542 0.000 1.051 205 A CA -0.588 51.146 52.037 -0.505 0.000 0.690 205 A CB 1.253 19.860 19.000 -0.655 0.000 1.281 205 A HN 1.440 nan 8.150 nan 0.000 0.402 206 Y N -0.587 119.346 120.300 -0.613 0.000 2.662 206 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 206 Y C -3.337 172.266 175.900 -0.495 0.000 1.185 206 Y CA -2.458 55.240 58.100 -0.670 0.000 1.074 206 Y CB 1.040 38.806 38.460 -1.156 0.000 1.330 206 Y HN 0.463 nan 8.280 nan 0.000 0.458 207 P HA 0.493 nan 4.420 nan 0.000 0.281 207 P C -0.705 176.651 177.300 0.094 0.000 1.249 207 P CA -0.092 62.955 63.100 -0.088 0.000 0.810 207 P CB 2.104 33.828 31.700 0.041 0.000 1.008 208 I N -2.366 118.255 120.570 0.085 0.000 3.042 208 I HA 0.673 4.843 4.170 0.000 0.000 0.310 208 I C -2.971 173.253 176.117 0.178 0.000 1.117 208 I CA -3.685 57.724 61.300 0.181 0.000 1.003 208 I CB 1.884 39.945 38.000 0.102 0.000 1.228 208 I HN 0.000 nan 8.210 nan 0.000 0.443 209 P HA 0.152 nan 4.420 nan 0.000 0.270 209 P C 0.050 177.431 177.300 0.135 0.000 1.223 209 P CA 0.058 63.252 63.100 0.157 0.000 0.785 209 P CB 0.428 32.215 31.700 0.146 0.000 0.923 210 G N 1.333 110.207 108.800 0.124 0.000 2.474 210 G HA2 -0.141 3.819 3.960 0.000 0.000 0.233 210 G HA3 -0.141 3.819 3.960 0.000 0.000 0.233 210 G C 1.098 176.051 174.900 0.088 0.000 1.278 210 G CA -0.199 44.964 45.100 0.104 0.000 0.861 210 G HN 0.588 nan 8.290 nan 0.000 0.567 211 R N 0.287 120.831 120.500 0.072 0.000 2.154 211 R HA -0.127 4.213 4.340 0.000 0.000 0.248 211 R C 0.429 176.761 176.300 0.052 0.000 1.155 211 R CA 1.871 58.004 56.100 0.054 0.000 0.979 211 R CB 0.063 30.380 30.300 0.029 0.000 0.869 211 R HN 0.491 nan 8.270 nan 0.000 0.452 212 E N -1.548 118.683 120.200 0.051 0.000 2.331 212 E HA 0.217 4.567 4.350 0.000 0.000 0.275 212 E C -0.534 176.096 176.600 0.049 0.000 0.895 212 E CA -0.645 55.782 56.400 0.046 0.000 0.753 212 E CB 1.509 31.228 29.700 0.031 0.000 1.216 212 E HN 0.025 nan 8.360 nan 0.000 0.434 213 N N 2.082 120.811 118.700 0.048 0.000 2.122 213 N HA -0.265 4.475 4.740 0.000 0.000 0.199 213 N C 0.594 176.131 175.510 0.045 0.000 1.007 213 N CA 2.175 55.253 53.050 0.047 0.000 0.892 213 N CB -0.147 38.363 38.487 0.039 0.000 1.050 213 N HN 0.457 nan 8.380 nan 0.000 0.468 214 A N 0.087 122.929 122.820 0.036 0.000 2.833 214 A HA 0.220 4.540 4.320 0.000 0.000 0.293 214 A C -0.170 177.433 177.584 0.033 0.000 1.338 214 A CA -0.208 51.848 52.037 0.033 0.000 0.959 214 A CB -0.052 18.963 19.000 0.024 0.000 1.094 214 A HN 0.200 nan 8.150 nan 0.000 0.569 215 E N -0.144 120.082 120.200 0.043 0.000 2.263 215 E HA 0.454 4.804 4.350 0.000 0.000 0.264 215 E C -0.507 176.130 176.600 0.062 0.000 0.923 215 E CA -0.767 55.659 56.400 0.044 0.000 0.802 215 E CB 1.543 31.270 29.700 0.044 0.000 1.228 215 E HN 0.251 nan 8.360 nan 0.000 0.417 216 S N 2.316 118.050 115.700 0.057 0.000 2.579 216 S HA 0.144 4.614 4.470 0.000 0.000 0.275 216 S C -2.168 172.519 174.600 0.145 0.000 1.345 216 S CA -1.002 57.247 58.200 0.082 0.000 1.031 216 S CB 0.084 63.303 63.200 0.031 0.000 0.892 216 S HN 0.302 nan 8.310 nan 0.000 0.529 217 P HA 0.172 nan 4.420 nan 0.000 0.269 217 P C -0.229 177.294 177.300 0.371 0.000 1.217 217 P CA 0.057 63.311 63.100 0.257 0.000 0.783 217 P CB 0.505 32.373 31.700 0.280 0.000 0.898 218 R N 0.587 121.252 120.500 0.274 0.000 2.902 218 R HA 0.648 4.988 4.340 0.000 0.000 0.258 218 R C -0.592 175.696 176.300 -0.019 0.000 1.071 218 R CA -1.110 55.157 56.100 0.278 0.000 1.024 218 R CB 1.028 31.431 30.300 0.171 0.000 1.184 218 R HN 0.355 nan 8.270 nan 0.000 0.492 219 L N 1.128 122.231 121.223 -0.201 0.000 2.307 219 L HA 0.415 4.755 4.340 0.000 0.000 0.284 219 L C -0.462 176.255 176.870 -0.254 0.000 1.023 219 L CA -0.747 53.859 54.840 -0.389 0.000 0.810 219 L CB 1.570 43.264 42.059 -0.610 0.000 1.231 219 L HN 0.588 nan 8.230 nan 0.000 0.423 220 N N 2.632 121.087 118.700 -0.408 0.000 2.362 220 N HA 0.681 5.421 4.740 0.000 0.000 0.298 220 N C -1.194 174.050 175.510 -0.442 0.000 1.048 220 N CA -0.459 52.320 53.050 -0.452 0.000 0.858 220 N CB 1.299 39.368 38.487 -0.697 0.000 1.218 220 N HN 0.395 nan 8.380 nan 0.000 0.488 221 F N -0.126 119.568 119.950 -0.426 0.000 2.626 221 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 221 F C -1.340 174.318 175.800 -0.237 0.000 1.088 221 F CA -0.865 56.912 58.000 -0.373 0.000 0.949 221 F CB 1.415 40.208 39.000 -0.346 0.000 1.322 221 F HN 0.328 nan 8.300 nan 0.000 0.461 222 Q N 1.472 121.220 119.800 -0.087 0.000 2.397 222 Q HA 0.315 4.655 4.340 0.000 0.000 0.275 222 Q C -2.277 173.812 176.000 0.148 0.000 1.090 222 Q CA -0.705 54.989 55.803 -0.183 0.000 0.809 222 Q CB 3.130 31.637 28.738 -0.384 0.000 1.362 222 Q HN 0.798 nan 8.270 nan 0.000 0.431 223 W N 3.345 124.610 121.300 -0.058 0.000 2.499 223 W HA 0.399 5.059 4.660 -0.000 0.000 0.320 223 W C -1.840 174.706 176.519 0.045 0.000 1.010 223 W CA -1.292 56.132 57.345 0.132 0.000 1.267 223 W CB 0.421 30.142 29.460 0.436 0.000 1.316 223 W HN 0.570 nan 8.180 nan 0.000 0.431 224 Y N 5.094 125.625 120.300 0.385 0.000 2.336 224 Y HA 0.266 4.816 4.550 -0.000 0.000 0.335 224 Y C -0.051 176.068 175.900 0.365 0.000 1.046 224 Y CA 0.213 58.460 58.100 0.246 0.000 1.198 224 Y CB 0.633 39.188 38.460 0.159 0.000 1.182 224 Y HN 0.160 nan 8.280 nan 0.000 0.502 225 W N 3.024 124.406 121.300 0.138 0.000 2.632 225 W HA 0.345 5.005 4.660 0.000 0.000 0.328 225 W C -0.647 175.960 176.519 0.147 0.000 1.044 225 W CA -1.691 55.671 57.345 0.028 0.000 1.225 225 W CB 0.902 30.333 29.460 -0.048 0.000 1.396 225 W HN 0.413 nan 8.180 nan 0.000 0.499 226 N N 2.009 120.885 118.700 0.293 0.000 2.475 226 N HA 0.297 5.037 4.740 0.000 0.000 0.267 226 N C -0.922 174.748 175.510 0.268 0.000 1.169 226 N CA 0.083 53.288 53.050 0.259 0.000 0.947 226 N CB 1.305 39.877 38.487 0.141 0.000 1.061 226 N HN 0.071 nan 8.380 nan 0.000 0.466 227 V N 1.124 121.232 119.914 0.324 0.000 2.567 227 V HA 0.398 4.518 4.120 0.000 0.000 0.298 227 V C 0.039 176.309 176.094 0.293 0.000 1.047 227 V CA -1.312 61.155 62.300 0.278 0.000 0.880 227 V CB 1.562 33.547 31.823 0.269 0.000 1.009 227 V HN 0.732 nan 8.190 nan 0.000 0.429 228 A N 3.388 126.324 122.820 0.194 0.000 2.524 228 A HA 0.325 4.645 4.320 0.000 0.000 0.250 228 A C 0.409 178.072 177.584 0.131 0.000 1.078 228 A CA 0.192 52.333 52.037 0.173 0.000 0.761 228 A CB 0.029 19.093 19.000 0.108 0.000 1.012 228 A HN 0.926 nan 8.150 nan 0.000 0.500 229 E N 1.250 121.550 120.200 0.167 0.000 2.438 229 E HA 0.354 4.704 4.350 0.000 0.000 0.261 229 E C 1.136 177.731 176.600 -0.008 0.000 1.103 229 E CA 1.300 57.705 56.400 0.009 0.000 0.959 229 E CB 0.296 30.056 29.700 0.099 0.000 0.958 229 E HN 1.449 nan 8.360 nan 0.000 0.447 230 G N 2.664 111.430 108.800 -0.057 0.000 2.475 230 G HA2 -0.219 3.741 3.960 0.000 0.000 0.223 230 G HA3 -0.219 3.741 3.960 0.000 0.000 0.223 230 G C -1.829 173.050 174.900 -0.034 0.000 1.201 230 G CA -0.245 44.836 45.100 -0.032 0.000 0.962 230 G HN 0.564 nan 8.290 nan 0.000 0.586 231 P HA -0.055 nan 4.420 nan 0.000 0.218 231 P C 1.159 178.460 177.300 0.003 0.000 1.154 231 P CA 2.156 65.255 63.100 -0.002 0.000 0.872 231 P CB -0.125 31.581 31.700 0.011 0.000 0.790 232 D N -1.475 118.932 120.400 0.012 0.000 2.137 232 D HA -0.074 4.566 4.640 0.000 0.000 0.202 232 D C 1.849 178.151 176.300 0.005 0.000 0.970 232 D CA 0.706 54.724 54.000 0.031 0.000 0.837 232 D CB -0.975 39.860 40.800 0.057 0.000 0.981 232 D HN 0.045 nan 8.370 nan 0.000 0.475 233 L N 1.109 122.303 121.223 -0.048 0.000 2.093 233 L HA -0.092 4.248 4.340 0.000 0.000 0.208 233 L C 1.285 178.074 176.870 -0.136 0.000 1.085 233 L CA 1.705 56.462 54.840 -0.137 0.000 0.755 233 L CB -0.371 41.488 42.059 -0.332 0.000 0.904 233 L HN -0.163 nan 8.230 nan 0.000 0.435 234 D N -0.411 119.927 120.400 -0.103 0.000 2.144 234 D HA -0.229 4.411 4.640 0.000 0.000 0.199 234 D C 1.995 178.262 176.300 -0.056 0.000 0.984 234 D CA 1.355 55.304 54.000 -0.086 0.000 0.834 234 D CB 0.078 40.839 40.800 -0.064 0.000 0.955 234 D HN 0.554 nan 8.370 nan 0.000 0.465 235 E N -0.200 119.987 120.200 -0.022 0.000 2.208 235 E HA -0.112 4.238 4.350 0.000 0.000 0.193 235 E C 1.983 178.585 176.600 0.004 0.000 0.988 235 E CA 0.092 56.499 56.400 0.012 0.000 0.828 235 E CB 0.093 29.826 29.700 0.056 0.000 0.763 235 E HN 0.044 nan 8.360 nan 0.000 0.478 236 L N 0.330 121.540 121.223 -0.023 0.000 2.156 236 L HA -0.037 4.303 4.340 0.000 0.000 0.208 236 L C 1.675 178.468 176.870 -0.128 0.000 1.095 236 L CA 1.356 56.163 54.840 -0.054 0.000 0.770 236 L CB 0.058 42.082 42.059 -0.058 0.000 0.914 236 L HN 0.164 nan 8.230 nan 0.000 0.439 237 M N -0.969 118.549 119.600 -0.137 0.000 2.431 237 M HA 0.204 4.684 4.480 0.000 0.000 0.237 237 M C 0.204 176.430 176.300 -0.124 0.000 1.130 237 M CA 0.152 55.350 55.300 -0.169 0.000 1.002 237 M CB -0.887 31.600 32.600 -0.188 0.000 1.524 237 M HN 0.031 nan 8.290 nan 0.000 0.482 238 T N 2.156 116.660 114.554 -0.083 0.000 2.771 238 T HA 0.254 4.604 4.350 0.000 0.000 0.291 238 T C 0.087 174.760 174.700 -0.044 0.000 0.954 238 T CA -0.762 61.304 62.100 -0.056 0.000 1.045 238 T CB 1.224 70.073 68.868 -0.032 0.000 0.917 238 T HN 0.330 nan 8.240 nan 0.000 0.484 239 D N 1.989 122.362 120.400 -0.045 0.000 2.414 239 D HA 0.031 4.671 4.640 0.000 0.000 0.251 239 D C 1.484 177.779 176.300 -0.008 0.000 1.252 239 D CA -0.788 53.193 54.000 -0.032 0.000 0.999 239 D CB 0.239 41.017 40.800 -0.037 0.000 1.093 239 D HN 0.196 nan 8.370 nan 0.000 0.515 240 V N 0.078 119.994 119.914 0.003 0.000 2.759 240 V HA -0.154 3.966 4.120 0.000 0.000 0.256 240 V C 1.909 178.008 176.094 0.009 0.000 1.080 240 V CA 2.041 64.349 62.300 0.015 0.000 1.101 240 V CB -0.778 31.058 31.823 0.022 0.000 0.698 240 V HN 0.683 nan 8.190 nan 0.000 0.477 241 R N -0.132 120.369 120.500 0.001 0.000 2.359 241 R HA 0.357 4.697 4.340 0.000 0.000 0.231 241 R C 1.233 177.530 176.300 -0.005 0.000 0.913 241 R CA 0.678 56.777 56.100 -0.001 0.000 1.075 241 R CB -0.021 30.278 30.300 -0.002 0.000 1.087 241 R HN 0.506 nan 8.270 nan 0.000 0.515 242 G N 1.528 110.323 108.800 -0.007 0.000 2.132 242 G HA2 -0.149 3.811 3.960 0.000 0.000 0.228 242 G HA3 -0.149 3.811 3.960 0.000 0.000 0.228 242 G C -0.195 174.693 174.900 -0.019 0.000 1.000 242 G CA -0.239 44.855 45.100 -0.010 0.000 0.693 242 G HN 0.240 nan 8.290 nan 0.000 0.515 243 I N 0.683 121.238 120.570 -0.025 0.000 2.336 243 I HA 0.403 4.573 4.170 0.000 0.000 0.292 243 I C 0.705 176.794 176.117 -0.047 0.000 0.991 243 I CA -1.273 60.007 61.300 -0.034 0.000 1.227 243 I CB 1.455 39.434 38.000 -0.033 0.000 1.366 243 I HN 0.021 nan 8.210 nan 0.000 0.466 244 R N 7.198 127.668 120.500 -0.051 0.000 2.291 244 R HA 0.355 4.695 4.340 0.000 0.000 0.333 244 R C -0.895 175.357 176.300 -0.079 0.000 1.082 244 R CA -0.315 55.744 56.100 -0.067 0.000 0.948 244 R CB -0.259 30.003 30.300 -0.064 0.000 1.009 244 R HN 0.551 nan 8.270 nan 0.000 0.460 245 L N 7.511 128.675 121.223 -0.098 0.000 2.375 245 L HA 0.318 4.658 4.340 0.000 0.000 0.271 245 L C -0.829 175.970 176.870 -0.119 0.000 1.107 245 L CA -1.731 53.045 54.840 -0.105 0.000 0.806 245 L CB 1.210 43.194 42.059 -0.125 0.000 1.146 245 L HN 0.416 nan 8.230 nan 0.000 0.447 246 P HA -0.044 nan 4.420 nan 0.000 0.219 246 P C 0.779 178.010 177.300 -0.116 0.000 1.150 246 P CA 1.104 64.144 63.100 -0.099 0.000 0.814 246 P CB 0.499 32.155 31.700 -0.074 0.000 0.787 247 T N -2.379 112.093 114.554 -0.137 0.000 3.280 247 T HA 0.173 4.523 4.350 0.000 0.000 0.256 247 T C 0.597 175.170 174.700 -0.212 0.000 0.995 247 T CA 0.251 62.263 62.100 -0.147 0.000 1.144 247 T CB 0.080 68.877 68.868 -0.119 0.000 1.140 247 T HN -0.046 nan 8.240 nan 0.000 0.423 248 S N 0.725 116.267 115.700 -0.264 0.000 2.570 248 S HA 0.707 5.177 4.470 0.000 0.000 0.286 248 S C -1.105 173.244 174.600 -0.420 0.000 1.099 248 S CA -0.633 57.338 58.200 -0.382 0.000 0.913 248 S CB 2.484 65.379 63.200 -0.509 0.000 1.085 248 S HN 0.143 nan 8.310 nan 0.000 0.480 249 V N 3.005 122.662 119.914 -0.428 0.000 2.334 249 V HA 0.336 4.456 4.120 0.000 0.000 0.281 249 V C -0.495 175.381 176.094 -0.364 0.000 1.016 249 V CA -0.682 61.412 62.300 -0.344 0.000 0.832 249 V CB 0.381 32.052 31.823 -0.254 0.000 0.999 249 V HN 0.846 nan 8.190 nan 0.000 0.439 250 H N 2.899 121.870 119.070 -0.166 0.000 2.679 250 H HA 0.100 4.656 4.556 0.000 0.000 0.369 250 H C 1.519 176.824 175.328 -0.039 0.000 1.178 250 H CA 0.446 56.383 56.048 -0.185 0.000 1.419 250 H CB 0.580 30.164 29.762 -0.296 0.000 1.458 250 H HN 0.605 nan 8.280 nan 0.000 0.605 251 N N 1.812 120.607 118.700 0.158 0.000 2.094 251 N HA -0.233 4.507 4.740 0.000 0.000 0.191 251 N C 1.054 176.625 175.510 0.101 0.000 1.023 251 N CA 1.778 54.915 53.050 0.146 0.000 0.857 251 N CB -0.043 38.546 38.487 0.170 0.000 1.013 251 N HN 0.750 nan 8.380 nan 0.000 0.426 252 N N -0.488 118.267 118.700 0.092 0.000 2.520 252 N HA -0.032 4.708 4.740 0.000 0.000 0.185 252 N C 0.732 176.271 175.510 0.049 0.000 1.068 252 N CA 0.716 53.803 53.050 0.062 0.000 0.911 252 N CB -0.323 38.191 38.487 0.045 0.000 0.961 252 N HN -0.012 nan 8.380 nan 0.000 0.446 253 S N -0.720 115.009 115.700 0.048 0.000 2.629 253 S HA 0.335 4.805 4.470 0.000 0.000 0.236 253 S C 0.271 174.881 174.600 0.016 0.000 1.010 253 S CA -0.622 57.593 58.200 0.025 0.000 0.981 253 S CB 0.360 63.569 63.200 0.014 0.000 0.919 253 S HN 0.178 nan 8.310 nan 0.000 0.514 254 L N 2.703 123.945 121.223 0.031 0.000 2.485 254 L HA 0.155 4.495 4.340 0.000 0.000 0.275 254 L C 0.806 177.703 176.870 0.045 0.000 1.207 254 L CA -0.330 54.531 54.840 0.034 0.000 0.855 254 L CB 0.170 42.271 42.059 0.070 0.000 1.114 254 L HN 0.172 nan 8.230 nan 0.000 0.485 255 N N 4.197 122.926 118.700 0.048 0.000 2.440 255 N HA 0.012 4.752 4.740 0.000 0.000 0.265 255 N C -1.773 173.797 175.510 0.100 0.000 1.239 255 N CA -1.332 51.763 53.050 0.075 0.000 0.909 255 N CB 1.254 39.794 38.487 0.089 0.000 1.066 255 N HN 0.255 nan 8.380 nan 0.000 0.474 256 P HA -0.181 nan 4.420 nan 0.000 0.217 256 P C 0.984 178.370 177.300 0.145 0.000 1.151 256 P CA 1.336 64.500 63.100 0.106 0.000 0.849 256 P CB 0.006 31.764 31.700 0.096 0.000 0.787 257 H N 0.011 119.116 119.070 0.058 0.000 2.319 257 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 257 H C 1.697 177.081 175.328 0.094 0.000 1.097 257 H CA 1.927 58.016 56.048 0.068 0.000 1.285 257 H CB -0.778 29.021 29.762 0.061 0.000 1.368 257 H HN 0.022 nan 8.280 nan 0.000 0.495 258 N N -0.002 118.696 118.700 -0.003 0.000 2.244 258 N HA -0.115 4.625 4.740 0.000 0.000 0.183 258 N C 2.060 177.603 175.510 0.055 0.000 1.016 258 N CA 0.997 54.053 53.050 0.009 0.000 0.866 258 N CB -0.328 38.231 38.487 0.121 0.000 0.980 258 N HN 0.338 nan 8.380 nan 0.000 0.430 259 L N 1.797 123.030 121.223 0.016 0.000 2.056 259 L HA -0.016 4.324 4.340 0.000 0.000 0.207 259 L C 2.233 178.960 176.870 -0.238 0.000 1.078 259 L CA 1.381 56.134 54.840 -0.144 0.000 0.749 259 L CB -0.290 41.718 42.059 -0.086 0.000 0.901 259 L HN -0.036 nan 8.230 nan 0.000 0.433 260 R N -0.850 119.620 120.500 -0.050 0.000 2.091 260 R HA -0.233 4.107 4.340 0.000 0.000 0.238 260 R C 2.327 178.649 176.300 0.035 0.000 1.136 260 R CA 1.939 58.061 56.100 0.037 0.000 0.959 260 R CB -0.471 29.902 30.300 0.122 0.000 0.856 260 R HN 0.562 nan 8.270 nan 0.000 0.437 261 Q N -0.075 119.729 119.800 0.007 0.000 2.084 261 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 261 Q C 1.920 178.018 176.000 0.164 0.000 0.978 261 Q CA 1.542 57.380 55.803 0.058 0.000 0.844 261 Q CB -0.140 28.615 28.738 0.028 0.000 0.898 261 Q HN 0.241 nan 8.270 nan 0.000 0.426 262 F N 0.771 120.659 119.950 -0.102 0.000 2.065 262 F HA -0.276 4.251 4.527 0.000 0.000 0.298 262 F C 1.850 177.655 175.800 0.008 0.000 1.112 262 F CA 2.403 60.224 58.000 -0.298 0.000 1.212 262 F CB -0.568 37.672 39.000 -1.268 0.000 0.975 262 F HN 0.232 nan 8.300 nan 0.000 0.476 263 H N -1.462 117.557 119.070 -0.085 0.000 2.321 263 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 263 H C 2.603 177.891 175.328 -0.067 0.000 1.087 263 H CA 1.382 57.355 56.048 -0.125 0.000 1.319 263 H CB -0.332 29.423 29.762 -0.011 0.000 1.379 263 H HN 0.382 nan 8.280 nan 0.000 0.501 264 S N 0.849 116.623 115.700 0.122 0.000 2.406 264 S HA -0.108 4.362 4.470 0.000 0.000 0.228 264 S C 1.862 176.495 174.600 0.055 0.000 1.020 264 S CA 0.838 59.083 58.200 0.075 0.000 0.965 264 S CB 0.023 63.267 63.200 0.072 0.000 0.798 264 S HN 0.290 nan 8.310 nan 0.000 0.488 265 K N 0.554 120.992 120.400 0.063 0.000 2.147 265 K HA -0.003 4.317 4.320 0.000 0.000 0.205 265 K C 2.282 179.023 176.600 0.235 0.000 1.049 265 K CA 1.086 57.428 56.287 0.092 0.000 0.936 265 K CB -0.678 31.796 32.500 -0.044 0.000 0.722 265 K HN 0.565 nan 8.250 nan 0.000 0.446 266 G N 1.256 110.173 108.800 0.194 0.000 2.422 266 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 266 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 266 G C 1.079 175.940 174.900 -0.066 0.000 1.140 266 G CA 0.422 45.533 45.100 0.017 0.000 0.775 266 G HN 0.319 nan 8.290 nan 0.000 0.545 267 E N 0.747 120.933 120.200 -0.023 0.000 2.187 267 E HA -0.147 4.203 4.350 0.000 0.000 0.199 267 E C 2.703 179.288 176.600 -0.026 0.000 1.004 267 E CA 1.339 57.720 56.400 -0.032 0.000 0.813 267 E CB -0.042 29.651 29.700 -0.011 0.000 0.736 267 E HN 0.449 nan 8.360 nan 0.000 0.468 268 S N 0.515 116.211 115.700 -0.007 0.000 2.453 268 S HA -0.021 4.449 4.470 0.000 0.000 0.231 268 S C 0.952 175.547 174.600 -0.009 0.000 1.005 268 S CA 0.327 58.527 58.200 -0.000 0.000 0.949 268 S CB -0.078 63.131 63.200 0.016 0.000 0.774 268 S HN 0.128 nan 8.310 nan 0.000 0.510 269 L N 1.517 122.709 121.223 -0.052 0.000 2.452 269 L HA 0.299 4.639 4.340 0.000 0.000 0.267 269 L C 0.461 177.367 176.870 0.059 0.000 1.188 269 L CA -0.798 54.009 54.840 -0.054 0.000 0.821 269 L CB 0.014 41.953 42.059 -0.201 0.000 1.102 269 L HN 0.147 nan 8.230 nan 0.000 0.470 270 F N 1.825 121.763 119.950 -0.019 0.000 2.629 270 F HA -0.071 4.456 4.527 0.000 0.000 0.369 270 F C 1.455 177.260 175.800 0.008 0.000 1.125 270 F CA -0.097 57.918 58.000 0.024 0.000 1.330 270 F CB 0.306 39.368 39.000 0.102 0.000 1.071 270 F HN 0.493 nan 8.300 nan 0.000 0.595 271 K N 5.806 125.767 120.400 -0.731 0.000 2.044 271 K HA -0.215 4.105 4.320 0.000 0.000 0.224 271 K C -1.068 175.197 176.600 -0.558 0.000 1.056 271 K CA 2.745 58.658 56.287 -0.624 0.000 0.962 271 K CB -1.167 30.939 32.500 -0.658 0.000 0.730 271 K HN 0.552 nan 8.250 nan 0.000 0.453 272 P HA -0.157 nan 4.420 nan 0.000 0.216 272 P C 1.114 178.263 177.300 -0.252 0.000 1.150 272 P CA 1.576 64.311 63.100 -0.608 0.000 0.837 272 P CB -0.146 30.781 31.700 -1.288 0.000 0.786 273 F N 0.280 120.173 119.950 -0.095 0.000 2.163 273 F HA 0.006 4.533 4.527 0.000 0.000 0.297 273 F C 2.990 178.575 175.800 -0.359 0.000 1.094 273 F CA 0.988 58.888 58.000 -0.167 0.000 1.290 273 F CB -0.975 37.932 39.000 -0.156 0.000 1.017 273 F HN -0.209 nan 8.300 nan 0.000 0.483 274 R N 0.806 121.236 120.500 -0.116 0.000 2.096 274 R HA -0.197 4.143 4.340 0.000 0.000 0.240 274 R C 1.694 177.857 176.300 -0.229 0.000 1.139 274 R CA 2.318 58.300 56.100 -0.196 0.000 0.952 274 R CB -0.461 29.742 30.300 -0.161 0.000 0.854 274 R HN 0.130 nan 8.270 nan 0.000 0.436 275 D N 0.449 120.717 120.400 -0.220 0.000 2.144 275 D HA -0.131 4.509 4.640 0.000 0.000 0.200 275 D C 1.989 178.151 176.300 -0.229 0.000 0.978 275 D CA 0.974 54.857 54.000 -0.195 0.000 0.833 275 D CB -0.136 40.567 40.800 -0.162 0.000 0.961 275 D HN 0.288 nan 8.370 nan 0.000 0.470 276 L N 0.265 121.271 121.223 -0.362 0.000 2.012 276 L HA -0.171 4.169 4.340 0.000 0.000 0.210 276 L C 2.502 179.009 176.870 -0.605 0.000 1.073 276 L CA 0.878 55.349 54.840 -0.614 0.000 0.748 276 L CB -0.577 40.809 42.059 -1.120 0.000 0.891 276 L HN -0.016 nan 8.230 nan 0.000 0.431 277 V N 0.146 119.725 119.914 -0.558 0.000 2.295 277 V HA -0.281 3.839 4.120 0.000 0.000 0.246 277 V C 2.303 178.358 176.094 -0.065 0.000 1.049 277 V CA 1.670 63.800 62.300 -0.282 0.000 1.024 277 V CB -0.318 31.241 31.823 -0.439 0.000 0.648 277 V HN 0.366 nan 8.190 nan 0.000 0.447 278 L N -0.150 120.975 121.223 -0.163 0.000 2.418 278 L HA 0.027 4.367 4.340 0.000 0.000 0.218 278 L C 1.924 178.689 176.870 -0.175 0.000 1.125 278 L CA 0.848 55.551 54.840 -0.227 0.000 0.835 278 L CB -0.359 41.565 42.059 -0.225 0.000 0.953 278 L HN 0.404 nan 8.230 nan 0.000 0.454 279 N N 0.069 118.732 118.700 -0.062 0.000 2.294 279 N HA 0.132 4.872 4.740 0.000 0.000 0.186 279 N C 0.742 176.307 175.510 0.092 0.000 1.107 279 N CA 0.149 53.194 53.050 -0.009 0.000 0.884 279 N CB 0.610 39.087 38.487 -0.017 0.000 1.030 279 N HN 0.093 nan 8.380 nan 0.000 0.482 280 A N 1.250 124.186 122.820 0.193 0.000 2.540 280 A HA 0.114 4.434 4.320 0.000 0.000 0.239 280 A C 1.390 179.117 177.584 0.239 0.000 1.061 280 A CA 0.268 52.478 52.037 0.289 0.000 0.758 280 A CB 0.247 19.551 19.000 0.506 0.000 0.991 280 A HN 0.325 nan 8.150 nan 0.000 0.502 281 S N 0.845 116.656 115.700 0.185 0.000 2.470 281 S HA 0.091 4.561 4.470 0.000 0.000 0.222 281 S C 0.775 175.474 174.600 0.165 0.000 1.024 281 S CA 0.855 59.147 58.200 0.153 0.000 0.931 281 S CB 0.175 63.439 63.200 0.105 0.000 0.791 281 S HN 0.597 nan 8.310 nan 0.000 0.513 282 S N 3.309 119.113 115.700 0.174 0.000 2.474 282 S HA 0.396 4.866 4.470 0.000 0.000 0.224 282 S C -2.784 171.955 174.600 0.233 0.000 1.209 282 S CA -1.060 57.248 58.200 0.180 0.000 1.212 282 S CB 0.998 64.282 63.200 0.139 0.000 1.137 282 S HN 0.495 nan 8.310 nan 0.000 0.446 283 P HA 0.382 nan 4.420 nan 0.000 0.271 283 P C -0.606 176.818 177.300 0.207 0.000 1.218 283 P CA -0.253 62.910 63.100 0.105 0.000 0.780 283 P CB 0.492 32.156 31.700 -0.059 0.000 0.901 284 F N 0.311 120.200 119.950 -0.102 0.000 2.664 284 F HA 0.742 5.269 4.527 0.000 0.000 0.317 284 F C -1.755 173.703 175.800 -0.570 0.000 1.108 284 F CA -1.457 56.393 58.000 -0.250 0.000 0.957 284 F CB 1.188 40.059 39.000 -0.214 0.000 1.365 284 F HN 0.205 nan 8.300 nan 0.000 0.475 285 V N 0.727 120.152 119.914 -0.816 0.000 2.680 285 V HA 0.782 4.902 4.120 0.000 0.000 0.309 285 V C -1.150 174.502 176.094 -0.735 0.000 1.052 285 V CA -0.107 61.476 62.300 -1.196 0.000 0.908 285 V CB 2.178 32.931 31.823 -1.784 0.000 1.001 285 V HN 1.024 nan 8.190 nan 0.000 0.431 286 T N 5.144 119.296 114.554 -0.670 0.000 2.921 286 T HA 0.453 4.803 4.350 0.000 0.000 0.297 286 T C -0.521 173.986 174.700 -0.322 0.000 1.013 286 T CA -0.332 61.518 62.100 -0.417 0.000 0.990 286 T CB 1.562 70.226 68.868 -0.339 0.000 1.023 286 T HN 0.976 nan 8.240 nan 0.000 0.447 287 V N 1.594 121.378 119.914 -0.218 0.000 2.811 287 V HA 0.606 4.726 4.120 0.000 0.000 0.302 287 V C 0.098 176.135 176.094 -0.094 0.000 1.063 287 V CA -0.507 61.738 62.300 -0.093 0.000 1.088 287 V CB 0.675 32.493 31.823 -0.008 0.000 0.982 287 V HN 0.603 nan 8.190 nan 0.000 0.485 288 V N 4.607 124.436 119.914 -0.141 0.000 2.364 288 V HA 0.775 4.895 4.120 0.000 0.000 0.272 288 V C 0.579 176.523 176.094 -0.250 0.000 1.036 288 V CA 0.541 62.684 62.300 -0.261 0.000 0.880 288 V CB 0.453 31.945 31.823 -0.552 0.000 0.991 288 V HN 1.410 nan 8.190 nan 0.000 0.460 289 A N 4.594 127.340 122.820 -0.124 0.000 2.498 289 A HA 0.928 5.248 4.320 0.000 0.000 0.298 289 A C -1.173 176.387 177.584 -0.040 0.000 1.075 289 A CA -0.713 51.283 52.037 -0.068 0.000 0.714 289 A CB 1.892 20.897 19.000 0.008 0.000 1.299 289 A HN 0.859 nan 8.150 nan 0.000 0.407 290 D N -0.495 119.893 120.400 -0.019 0.000 2.531 290 D HA 0.817 5.457 4.640 0.000 0.000 0.244 290 D C -0.527 175.792 176.300 0.032 0.000 1.090 290 D CA -0.203 53.807 54.000 0.017 0.000 0.989 290 D CB 1.843 42.658 40.800 0.026 0.000 1.433 290 D HN 1.078 nan 8.370 nan 0.000 0.492 291 A N -0.459 122.392 122.820 0.053 0.000 2.574 291 A HA 0.717 5.037 4.320 0.000 0.000 0.297 291 A C -0.938 176.696 177.584 0.084 0.000 1.062 291 A CA -0.673 51.399 52.037 0.058 0.000 0.686 291 A CB 1.962 20.994 19.000 0.052 0.000 1.285 291 A HN 0.596 nan 8.150 nan 0.000 0.403 292 T N -0.106 114.500 114.554 0.087 0.000 2.901 292 T HA 0.771 5.121 4.350 0.000 0.000 0.293 292 T C -0.905 173.878 174.700 0.138 0.000 1.084 292 T CA 0.244 62.425 62.100 0.134 0.000 1.008 292 T CB 1.431 70.370 68.868 0.119 0.000 1.170 292 T HN 2.114 nan 8.240 nan 0.000 0.509 293 V N 0.626 120.662 119.914 0.204 0.000 3.130 293 V HA 0.693 4.813 4.120 0.000 0.000 0.310 293 V C -0.379 175.857 176.094 0.237 0.000 1.158 293 V CA -0.553 61.857 62.300 0.184 0.000 1.029 293 V CB 2.263 34.190 31.823 0.173 0.000 1.057 293 V HN 0.772 nan 8.190 nan 0.000 0.436 294 D N 0.412 120.923 120.400 0.185 0.000 2.338 294 D HA 0.246 4.886 4.640 0.000 0.000 0.208 294 D C 0.345 176.702 176.300 0.095 0.000 0.997 294 D CA 0.710 54.808 54.000 0.162 0.000 0.880 294 D CB 0.342 41.212 40.800 0.116 0.000 0.980 294 D HN 0.422 nan 8.370 nan 0.000 0.509 295 R N 0.001 120.555 120.500 0.089 0.000 2.673 295 R HA 0.427 4.767 4.340 0.000 0.000 0.281 295 R C 0.579 176.896 176.300 0.028 0.000 0.991 295 R CA -0.297 55.774 56.100 -0.047 0.000 0.896 295 R CB 1.470 31.621 30.300 -0.249 0.000 1.201 295 R HN -0.045 nan 8.270 nan 0.000 0.457 296 M N 0.322 119.915 119.600 -0.012 0.000 2.516 296 M HA 0.172 4.652 4.480 0.000 0.000 0.259 296 M C 0.633 177.078 176.300 0.242 0.000 1.146 296 M CA 0.381 55.778 55.300 0.161 0.000 1.122 296 M CB 0.742 33.376 32.600 0.056 0.000 1.341 296 M HN 0.074 nan 8.290 nan 0.000 0.478 297 V N 1.687 121.620 119.914 0.032 0.000 2.465 297 V HA 0.173 4.293 4.120 0.000 0.000 0.279 297 V C -0.651 175.280 176.094 -0.271 0.000 1.045 297 V CA -0.190 62.147 62.300 0.062 0.000 0.938 297 V CB 0.792 32.685 31.823 0.118 0.000 0.986 297 V HN 0.292 nan 8.190 nan 0.000 0.467 298 H N 4.951 124.125 119.070 0.173 0.000 2.699 298 H HA 0.335 4.891 4.556 -0.000 0.000 0.256 298 H C 0.688 176.087 175.328 0.118 0.000 1.376 298 H CA 0.314 56.437 56.048 0.124 0.000 1.549 298 H CB 1.179 31.003 29.762 0.102 0.000 1.686 298 H HN 0.951 nan 8.280 nan 0.000 0.550 299 G N 2.359 111.265 108.800 0.177 0.000 2.620 299 G HA2 -0.403 3.557 3.960 0.000 0.000 0.315 299 G HA3 -0.403 3.557 3.960 0.000 0.000 0.315 299 G C 0.971 175.987 174.900 0.194 0.000 1.179 299 G CA 0.448 45.629 45.100 0.135 0.000 0.971 299 G HN 0.544 nan 8.290 nan 0.000 0.544 300 R N -0.172 120.384 120.500 0.094 0.000 2.359 300 R HA 0.429 4.769 4.340 0.000 0.000 0.231 300 R C -0.112 176.374 176.300 0.310 0.000 0.913 300 R CA 0.130 56.272 56.100 0.069 0.000 1.075 300 R CB 0.774 30.838 30.300 -0.393 0.000 1.087 300 R HN 0.251 nan 8.270 nan 0.000 0.515 301 V N 2.087 122.168 119.914 0.278 0.000 2.459 301 V HA 0.416 4.536 4.120 0.000 0.000 0.295 301 V C -0.352 175.934 176.094 0.320 0.000 1.029 301 V CA -0.769 61.685 62.300 0.257 0.000 0.874 301 V CB 2.002 33.923 31.823 0.163 0.000 0.985 301 V HN 0.094 nan 8.190 nan 0.000 0.438 302 L N 5.399 126.795 121.223 0.288 0.000 2.386 302 L HA 0.656 4.996 4.340 0.000 0.000 0.271 302 L C -0.883 176.162 176.870 0.292 0.000 0.993 302 L CA -0.525 54.500 54.840 0.308 0.000 0.819 302 L CB 2.022 44.200 42.059 0.199 0.000 1.294 302 L HN 0.381 nan 8.230 nan 0.000 0.414 303 L N 4.582 126.018 121.223 0.355 0.000 2.313 303 L HA 0.676 5.016 4.340 0.000 0.000 0.283 303 L C -0.332 176.721 176.870 0.306 0.000 1.013 303 L CA -0.501 54.501 54.840 0.271 0.000 0.816 303 L CB 1.618 43.813 42.059 0.227 0.000 1.236 303 L HN 0.562 nan 8.230 nan 0.000 0.419 304 I N -0.717 119.996 120.570 0.239 0.000 3.145 304 I HA 0.977 5.147 4.170 0.000 0.000 0.313 304 I C 0.713 176.917 176.117 0.145 0.000 1.122 304 I CA -0.611 60.828 61.300 0.232 0.000 0.987 304 I CB 1.863 40.024 38.000 0.268 0.000 1.236 304 I HN 0.676 nan 8.210 nan 0.000 0.453 305 G N 2.464 111.332 108.800 0.114 0.000 2.566 305 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 305 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 305 G C 0.223 175.172 174.900 0.081 0.000 1.225 305 G CA 0.827 45.977 45.100 0.084 0.000 0.966 305 G HN 0.846 nan 8.290 nan 0.000 0.560 306 D N 0.744 121.194 120.400 0.084 0.000 2.309 306 D HA 0.163 4.803 4.640 0.000 0.000 0.212 306 D C 2.617 178.965 176.300 0.081 0.000 0.968 306 D CA 1.809 55.859 54.000 0.084 0.000 0.882 306 D CB -0.577 40.273 40.800 0.083 0.000 0.918 306 D HN 0.822 nan 8.370 nan 0.000 0.503 307 A N 0.267 123.139 122.820 0.086 0.000 2.014 307 A HA 0.158 4.478 4.320 0.000 0.000 0.218 307 A C 2.067 179.705 177.584 0.090 0.000 1.163 307 A CA 1.558 53.645 52.037 0.083 0.000 0.652 307 A CB -0.186 18.868 19.000 0.091 0.000 0.808 307 A HN 0.237 nan 8.150 nan 0.000 0.449 308 A N -0.691 122.188 122.820 0.098 0.000 1.974 308 A HA 0.428 4.748 4.320 0.000 0.000 0.219 308 A C 0.715 178.352 177.584 0.089 0.000 1.479 308 A CA 0.889 52.984 52.037 0.096 0.000 0.615 308 A CB -0.616 18.431 19.000 0.077 0.000 1.130 308 A HN 0.359 nan 8.150 nan 0.000 0.497 309 V N 1.883 121.845 119.914 0.080 0.000 2.364 309 V HA 0.336 4.456 4.120 0.000 0.000 0.272 309 V C -0.444 175.718 176.094 0.114 0.000 1.036 309 V CA -0.294 62.071 62.300 0.109 0.000 0.880 309 V CB 0.877 32.772 31.823 0.120 0.000 0.991 309 V HN 0.468 nan 8.190 nan 0.000 0.460 310 T N 9.119 123.737 114.554 0.108 0.000 2.727 310 T HA 0.365 4.715 4.350 0.000 0.000 0.298 310 T C -2.275 172.497 174.700 0.119 0.000 0.942 310 T CA -0.819 61.341 62.100 0.099 0.000 0.997 310 T CB 1.289 70.199 68.868 0.070 0.000 0.917 310 T HN 0.509 nan 8.240 nan 0.000 0.487 311 P HA 0.489 nan 4.420 nan 0.000 0.304 311 P C -0.626 176.748 177.300 0.123 0.000 1.310 311 P CA -1.058 62.162 63.100 0.201 0.000 0.796 311 P CB 1.430 33.382 31.700 0.420 0.000 1.297 312 R N -0.344 120.211 120.500 0.092 0.000 2.668 312 R HA 0.405 4.745 4.340 0.000 0.000 0.279 312 R C -1.852 174.435 176.300 -0.022 0.000 0.976 312 R CA -1.755 54.352 56.100 0.012 0.000 0.978 312 R CB 0.019 30.355 30.300 0.060 0.000 1.133 312 R HN 0.275 nan 8.270 nan 0.000 0.484 313 P HA -0.055 nan 4.420 nan 0.000 0.239 313 P C 0.341 177.655 177.300 0.023 0.000 1.184 313 P CA 0.835 63.926 63.100 -0.016 0.000 0.760 313 P CB 0.091 31.833 31.700 0.071 0.000 0.884 314 H N -0.481 118.704 119.070 0.193 0.000 2.462 314 H HA 0.155 4.711 4.556 0.000 0.000 0.292 314 H C 1.564 177.085 175.328 0.323 0.000 1.049 314 H CA 1.357 57.541 56.048 0.227 0.000 1.334 314 H CB -0.230 29.593 29.762 0.102 0.000 1.404 314 H HN 0.146 nan 8.280 nan 0.000 0.544 315 A N 0.057 123.086 122.820 0.349 0.000 2.348 315 A HA 0.536 4.856 4.320 0.000 0.000 0.224 315 A C 1.462 179.254 177.584 0.347 0.000 1.227 315 A CA 0.511 52.810 52.037 0.437 0.000 0.885 315 A CB 0.064 19.229 19.000 0.274 0.000 0.933 315 A HN 0.308 nan 8.150 nan 0.000 0.506 316 A N -1.784 121.109 122.820 0.121 0.000 2.822 316 A HA 0.018 4.338 4.320 0.000 0.000 0.287 316 A C 1.056 178.637 177.584 -0.005 0.000 1.479 316 A CA 1.368 53.310 52.037 -0.158 0.000 0.779 316 A CB -1.764 16.657 19.000 -0.965 0.000 1.022 316 A HN 2.003 nan 8.150 nan 0.000 0.532 317 A N -1.597 121.326 122.820 0.171 0.000 2.674 317 A HA 0.600 4.920 4.320 0.000 0.000 0.274 317 A C 1.905 179.402 177.584 -0.146 0.000 1.065 317 A CA 1.125 53.177 52.037 0.026 0.000 0.978 317 A CB -0.590 18.435 19.000 0.042 0.000 1.242 317 A HN 1.904 nan 8.150 nan 0.000 0.583 318 G N 0.934 109.738 108.800 0.007 0.000 2.514 318 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 318 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 318 G C 1.552 176.441 174.900 -0.017 0.000 1.198 318 G CA 1.525 46.624 45.100 -0.002 0.000 0.780 318 G HN 0.852 nan 8.290 nan 0.000 0.565 319 G N 0.921 109.743 108.800 0.036 0.000 2.450 319 G HA2 0.037 3.997 3.960 0.000 0.000 0.220 319 G HA3 0.037 3.997 3.960 0.000 0.000 0.220 319 G C 2.012 176.919 174.900 0.011 0.000 1.130 319 G CA 1.554 46.679 45.100 0.041 0.000 0.760 319 G HN 0.737 nan 8.290 nan 0.000 0.557 320 A N 0.650 123.461 122.820 -0.015 0.000 1.930 320 A HA 0.015 4.335 4.320 0.000 0.000 0.217 320 A C 2.196 179.748 177.584 -0.053 0.000 1.175 320 A CA 2.068 54.094 52.037 -0.018 0.000 0.627 320 A CB -0.384 18.608 19.000 -0.013 0.000 0.815 320 A HN 0.422 nan 8.150 nan 0.000 0.443 321 K N -0.199 120.124 120.400 -0.130 0.000 2.026 321 K HA -0.075 4.245 4.320 0.000 0.000 0.208 321 K C 2.182 178.756 176.600 -0.043 0.000 1.048 321 K CA 1.266 57.470 56.287 -0.139 0.000 0.929 321 K CB -0.397 31.948 32.500 -0.258 0.000 0.713 321 K HN 0.316 nan 8.250 nan 0.000 0.439 322 A N 0.876 123.687 122.820 -0.015 0.000 1.873 322 A HA -0.202 4.118 4.320 0.000 0.000 0.218 322 A C 2.231 179.842 177.584 0.046 0.000 1.193 322 A CA 2.381 54.439 52.037 0.034 0.000 0.629 322 A CB -0.927 18.103 19.000 0.051 0.000 0.826 322 A HN 0.428 nan 8.150 nan 0.000 0.447 323 S N -0.562 115.159 115.700 0.035 0.000 2.368 323 S HA -0.174 4.296 4.470 0.000 0.000 0.225 323 S C 1.779 176.410 174.600 0.052 0.000 1.030 323 S CA 1.564 59.792 58.200 0.047 0.000 0.999 323 S CB -0.459 62.776 63.200 0.058 0.000 0.844 323 S HN 0.737 nan 8.310 nan 0.000 0.459 324 D N 1.129 121.549 120.400 0.033 0.000 2.084 324 D HA -0.123 4.517 4.640 0.000 0.000 0.194 324 D C 1.540 177.894 176.300 0.091 0.000 0.990 324 D CA 1.229 55.249 54.000 0.032 0.000 0.826 324 D CB -0.218 40.577 40.800 -0.009 0.000 0.971 324 D HN 0.114 nan 8.370 nan 0.000 0.453 325 D N -0.022 120.440 120.400 0.103 0.000 2.160 325 D HA -0.238 4.402 4.640 0.000 0.000 0.189 325 D C 1.968 178.454 176.300 0.309 0.000 1.003 325 D CA 1.816 55.957 54.000 0.234 0.000 0.846 325 D CB -0.712 40.201 40.800 0.189 0.000 0.949 325 D HN 0.320 nan 8.370 nan 0.000 0.446 326 A N 0.736 123.657 122.820 0.168 0.000 1.877 326 A HA -0.229 4.091 4.320 0.000 0.000 0.216 326 A C 2.192 179.819 177.584 0.073 0.000 1.186 326 A CA 2.145 54.241 52.037 0.098 0.000 0.620 326 A CB -0.638 18.385 19.000 0.039 0.000 0.822 326 A HN 0.207 nan 8.150 nan 0.000 0.443 327 R N -0.287 120.260 120.500 0.079 0.000 2.097 327 R HA -0.197 4.143 4.340 0.000 0.000 0.236 327 R C 2.404 178.753 176.300 0.082 0.000 1.135 327 R CA 2.930 59.075 56.100 0.075 0.000 0.934 327 R CB -0.865 29.475 30.300 0.066 0.000 0.846 327 R HN 0.639 nan 8.270 nan 0.000 0.431 328 T N -0.477 114.165 114.554 0.147 0.000 2.821 328 T HA -0.151 4.199 4.350 0.000 0.000 0.267 328 T C 1.888 176.629 174.700 0.070 0.000 1.046 328 T CA 1.173 63.393 62.100 0.200 0.000 1.139 328 T CB -0.369 68.709 68.868 0.351 0.000 0.871 328 T HN 0.251 nan 8.240 nan 0.000 0.454 329 L N 1.893 123.095 121.223 -0.034 0.000 2.056 329 L HA 0.277 4.617 4.340 0.000 0.000 0.207 329 L C 2.880 179.571 176.870 -0.299 0.000 1.078 329 L CA 1.738 56.208 54.840 -0.616 0.000 0.749 329 L CB -1.328 40.382 42.059 -0.582 0.000 0.901 329 L HN 0.346 nan 8.230 nan 0.000 0.433 330 A N -0.572 122.205 122.820 -0.073 0.000 1.883 330 A HA -0.254 4.066 4.320 0.000 0.000 0.217 330 A C 2.114 179.698 177.584 -0.000 0.000 1.186 330 A CA 1.939 53.989 52.037 0.021 0.000 0.624 330 A CB -0.733 18.276 19.000 0.015 0.000 0.822 330 A HN 0.634 nan 8.150 nan 0.000 0.444 331 E N -0.406 119.777 120.200 -0.028 0.000 2.265 331 E HA -0.104 4.246 4.350 0.000 0.000 0.196 331 E C 1.841 178.383 176.600 -0.096 0.000 0.996 331 E CA 1.006 57.390 56.400 -0.027 0.000 0.832 331 E CB -0.269 29.432 29.700 0.003 0.000 0.756 331 E HN 0.433 nan 8.360 nan 0.000 0.491 332 V N 0.418 120.194 119.914 -0.230 0.000 2.358 332 V HA -0.211 3.909 4.120 0.000 0.000 0.246 332 V C 1.698 177.522 176.094 -0.450 0.000 1.047 332 V CA 1.582 63.640 62.300 -0.403 0.000 1.035 332 V CB -0.372 31.041 31.823 -0.683 0.000 0.658 332 V HN 0.207 nan 8.190 nan 0.000 0.452 333 F N 0.379 120.179 119.950 -0.250 0.000 2.558 333 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 333 F C 2.392 178.123 175.800 -0.115 0.000 1.119 333 F CA 1.302 59.171 58.000 -0.219 0.000 1.451 333 F CB -1.029 37.819 39.000 -0.253 0.000 1.091 333 F HN 0.115 nan 8.300 nan 0.000 0.563 334 T N -0.467 114.123 114.554 0.059 0.000 2.809 334 T HA -0.161 4.189 4.350 0.000 0.000 0.260 334 T C 2.007 176.722 174.700 0.025 0.000 1.039 334 T CA 1.182 63.309 62.100 0.045 0.000 1.141 334 T CB -0.175 68.716 68.868 0.038 0.000 0.869 334 T HN 0.157 nan 8.240 nan 0.000 0.437 335 K N 1.496 121.893 120.400 -0.006 0.000 2.026 335 K HA -0.167 4.153 4.320 0.000 0.000 0.208 335 K C 0.674 177.289 176.600 0.025 0.000 1.048 335 K CA 1.387 57.673 56.287 -0.001 0.000 0.929 335 K CB -0.254 32.230 32.500 -0.027 0.000 0.713 335 K HN 0.218 nan 8.250 nan 0.000 0.439 336 N N 0.994 119.691 118.700 -0.004 0.000 2.667 336 N HA -0.245 4.495 4.740 0.000 0.000 0.263 336 N C -1.773 173.782 175.510 0.075 0.000 1.038 336 N CA 0.934 53.995 53.050 0.018 0.000 0.749 336 N CB -1.524 36.994 38.487 0.052 0.000 0.892 336 N HN 0.582 nan 8.380 nan 0.000 0.546 337 H N 1.817 120.857 119.070 -0.049 0.000 3.172 337 H HA 0.307 4.863 4.556 -0.000 0.000 0.322 337 H C -0.807 174.498 175.328 -0.037 0.000 1.003 337 H CA 0.228 56.260 56.048 -0.027 0.000 1.466 337 H CB 0.508 30.257 29.762 -0.021 0.000 1.673 337 H HN 0.448 nan 8.280 nan 0.000 0.512 338 D N 4.921 125.219 120.400 -0.171 0.000 3.357 338 D HA -0.179 4.461 4.640 0.000 0.000 0.238 338 D C 0.303 176.576 176.300 -0.044 0.000 1.126 338 D CA 0.804 54.754 54.000 -0.083 0.000 0.984 338 D CB -0.757 40.017 40.800 -0.042 0.000 0.925 338 D HN 0.653 nan 8.370 nan 0.000 0.414 339 L N 2.392 123.578 121.223 -0.061 0.000 1.994 339 L HA -0.149 4.191 4.340 0.000 0.000 0.208 339 L C 2.870 179.669 176.870 -0.118 0.000 1.071 339 L CA 0.939 55.679 54.840 -0.167 0.000 0.745 339 L CB -0.421 41.511 42.059 -0.213 0.000 0.892 339 L HN 0.336 nan 8.230 nan 0.000 0.431 340 R N 0.266 120.779 120.500 0.021 0.000 2.159 340 R HA -0.216 4.124 4.340 0.000 0.000 0.249 340 R C 2.191 178.503 176.300 0.019 0.000 1.136 340 R CA 1.981 58.117 56.100 0.060 0.000 0.951 340 R CB -1.320 29.031 30.300 0.085 0.000 0.876 340 R HN 0.517 nan 8.270 nan 0.000 0.440 341 G N -0.370 108.436 108.800 0.009 0.000 2.394 341 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 341 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 341 G C 1.602 176.502 174.900 0.000 0.000 1.165 341 G CA 0.698 45.807 45.100 0.014 0.000 0.784 341 G HN 0.277 nan 8.290 nan 0.000 0.535 342 S N 0.572 116.252 115.700 -0.034 0.000 2.383 342 S HA -0.056 4.414 4.470 0.000 0.000 0.229 342 S C 2.286 176.851 174.600 -0.058 0.000 1.030 342 S CA 0.897 59.060 58.200 -0.063 0.000 1.002 342 S CB -0.249 62.867 63.200 -0.139 0.000 0.829 342 S HN 0.296 nan 8.310 nan 0.000 0.467 343 L N 1.022 122.183 121.223 -0.104 0.000 2.056 343 L HA -0.137 4.204 4.340 0.000 0.000 0.207 343 L C 2.772 179.735 176.870 0.155 0.000 1.078 343 L CA 1.165 55.985 54.840 -0.032 0.000 0.749 343 L CB -0.490 41.492 42.059 -0.128 0.000 0.901 343 L HN 0.337 nan 8.230 nan 0.000 0.433 344 Q N -0.648 119.198 119.800 0.077 0.000 2.084 344 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 344 Q C 2.433 178.465 176.000 0.055 0.000 0.978 344 Q CA 1.838 57.680 55.803 0.065 0.000 0.844 344 Q CB -0.080 28.680 28.738 0.037 0.000 0.898 344 Q HN 0.411 nan 8.270 nan 0.000 0.426 345 S N 0.349 116.082 115.700 0.054 0.000 2.359 345 S HA -0.214 4.256 4.470 0.000 0.000 0.223 345 S C 1.199 175.837 174.600 0.062 0.000 1.039 345 S CA 1.457 59.682 58.200 0.043 0.000 1.042 345 S CB -0.530 62.693 63.200 0.038 0.000 0.915 345 S HN 0.561 nan 8.310 nan 0.000 0.439 346 W N 2.995 124.246 121.300 -0.082 0.000 2.317 346 W HA -0.267 4.393 4.660 0.000 0.000 0.318 346 W C 2.289 178.766 176.519 -0.069 0.000 1.227 346 W CA 2.082 59.376 57.345 -0.085 0.000 1.269 346 W CB -0.611 28.777 29.460 -0.120 0.000 1.155 346 W HN 0.512 nan 8.180 nan 0.000 0.484 347 E N -0.987 119.108 120.200 -0.175 0.000 2.110 347 E HA -0.203 4.147 4.350 0.000 0.000 0.193 347 E C 1.916 178.303 176.600 -0.355 0.000 0.988 347 E CA 2.006 58.107 56.400 -0.497 0.000 0.804 347 E CB -1.085 28.525 29.700 -0.151 0.000 0.745 347 E HN 0.174 nan 8.360 nan 0.000 0.458 348 T N 0.851 115.294 114.554 -0.184 0.000 2.684 348 T HA -0.209 4.141 4.350 0.000 0.000 0.267 348 T C 1.841 176.435 174.700 -0.177 0.000 1.036 348 T CA 1.718 63.735 62.100 -0.140 0.000 1.148 348 T CB -0.273 68.554 68.868 -0.068 0.000 0.863 348 T HN 0.230 nan 8.240 nan 0.000 0.436 349 R N 0.380 120.763 120.500 -0.196 0.000 2.075 349 R HA -0.071 4.269 4.340 0.000 0.000 0.232 349 R C 2.419 178.567 176.300 -0.253 0.000 1.126 349 R CA 1.044 57.036 56.100 -0.180 0.000 0.963 349 R CB -0.041 30.180 30.300 -0.133 0.000 0.858 349 R HN 0.289 nan 8.270 nan 0.000 0.435 350 Q N 0.536 120.077 119.800 -0.432 0.000 2.123 350 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 350 Q C 2.229 178.000 176.000 -0.382 0.000 0.966 350 Q CA 1.030 56.552 55.803 -0.469 0.000 0.845 350 Q CB -0.157 28.088 28.738 -0.820 0.000 0.907 350 Q HN 0.389 nan 8.270 nan 0.000 0.439 351 L N 0.636 121.616 121.223 -0.404 0.000 2.093 351 L HA -0.224 4.116 4.340 0.000 0.000 0.208 351 L C 2.601 179.218 176.870 -0.420 0.000 1.085 351 L CA 1.171 55.730 54.840 -0.467 0.000 0.755 351 L CB -0.363 41.452 42.059 -0.407 0.000 0.904 351 L HN 0.210 nan 8.230 nan 0.000 0.435 352 Q N 0.393 120.061 119.800 -0.220 0.000 2.061 352 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 352 Q C 2.143 178.113 176.000 -0.051 0.000 0.984 352 Q CA 2.112 57.863 55.803 -0.088 0.000 0.846 352 Q CB -0.307 28.394 28.738 -0.062 0.000 0.902 352 Q HN 0.451 nan 8.270 nan 0.000 0.421 353 Q N -1.080 118.669 119.800 -0.084 0.000 2.046 353 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 353 Q C 1.950 177.962 176.000 0.020 0.000 0.975 353 Q CA 1.545 57.331 55.803 -0.028 0.000 0.836 353 Q CB -0.606 28.092 28.738 -0.068 0.000 0.896 353 Q HN 0.573 nan 8.270 nan 0.000 0.428 354 G N -0.517 108.245 108.800 -0.063 0.000 2.440 354 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 354 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 354 G C 0.922 175.906 174.900 0.140 0.000 1.154 354 G CA 1.242 46.343 45.100 0.002 0.000 0.767 354 G HN 0.523 nan 8.290 nan 0.000 0.552 355 H N 0.176 119.283 119.070 0.062 0.000 2.363 355 H HA 0.168 4.724 4.556 0.000 0.000 0.301 355 H C 2.967 178.342 175.328 0.077 0.000 1.074 355 H CA 0.462 56.547 56.048 0.061 0.000 1.354 355 H CB 0.160 29.941 29.762 0.031 0.000 1.397 355 H HN 0.436 nan 8.280 nan 0.000 0.516 356 A N 0.696 123.637 122.820 0.202 0.000 1.902 356 A HA -0.230 4.090 4.320 0.000 0.000 0.217 356 A C 2.088 179.779 177.584 0.177 0.000 1.181 356 A CA 1.402 53.531 52.037 0.154 0.000 0.623 356 A CB -0.953 18.119 19.000 0.121 0.000 0.818 356 A HN 0.554 nan 8.150 nan 0.000 0.443 357 Y N -0.346 120.008 120.300 0.089 0.000 2.145 357 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 357 Y C 2.090 178.059 175.900 0.116 0.000 1.145 357 Y CA 1.756 59.915 58.100 0.099 0.000 1.148 357 Y CB -0.164 38.346 38.460 0.083 0.000 0.981 357 Y HN 0.271 nan 8.280 nan 0.000 0.507 358 L N 1.106 122.426 121.223 0.160 0.000 2.042 358 L HA -0.254 4.086 4.340 0.000 0.000 0.210 358 L C 1.769 178.651 176.870 0.021 0.000 1.076 358 L CA 1.936 56.822 54.840 0.077 0.000 0.749 358 L CB -1.085 41.063 42.059 0.148 0.000 0.893 358 L HN 0.216 nan 8.230 nan 0.000 0.432 359 N N -0.114 118.617 118.700 0.051 0.000 2.223 359 N HA -0.204 4.536 4.740 0.000 0.000 0.185 359 N C 1.790 177.316 175.510 0.028 0.000 1.016 359 N CA 1.202 54.275 53.050 0.039 0.000 0.863 359 N CB -0.219 38.298 38.487 0.050 0.000 0.983 359 N HN 0.485 nan 8.380 nan 0.000 0.429 360 K N 1.064 121.464 120.400 -0.001 0.000 2.001 360 K HA -0.083 4.237 4.320 0.000 0.000 0.208 360 K C 1.896 178.495 176.600 -0.002 0.000 1.048 360 K CA 1.347 57.642 56.287 0.013 0.000 0.932 360 K CB -0.015 32.480 32.500 -0.009 0.000 0.715 360 K HN 0.084 nan 8.250 nan 0.000 0.437 361 V N -0.892 118.947 119.914 -0.124 0.000 2.515 361 V HA -0.149 3.971 4.120 0.000 0.000 0.250 361 V C 2.009 178.135 176.094 0.053 0.000 1.058 361 V CA 1.475 63.755 62.300 -0.032 0.000 1.064 361 V CB -0.564 31.202 31.823 -0.096 0.000 0.675 361 V HN 0.233 nan 8.190 nan 0.000 0.461 362 K N 0.415 120.838 120.400 0.038 0.000 2.063 362 K HA -0.194 4.126 4.320 0.000 0.000 0.208 362 K C 2.406 179.017 176.600 0.018 0.000 1.048 362 K CA 2.052 58.368 56.287 0.049 0.000 0.928 362 K CB -0.250 32.277 32.500 0.044 0.000 0.713 362 K HN 0.507 nan 8.250 nan 0.000 0.442 363 K N 0.516 120.939 120.400 0.039 0.000 2.057 363 K HA -0.083 4.237 4.320 0.000 0.000 0.207 363 K C 2.112 178.685 176.600 -0.046 0.000 1.049 363 K CA 1.308 57.635 56.287 0.067 0.000 0.931 363 K CB 0.047 32.656 32.500 0.181 0.000 0.714 363 K HN 0.092 nan 8.250 nan 0.000 0.440 364 M N -0.159 119.365 119.600 -0.128 0.000 2.132 364 M HA -0.134 4.346 4.480 0.000 0.000 0.263 364 M C 2.297 178.265 176.300 -0.554 0.000 1.065 364 M CA 1.489 56.527 55.300 -0.437 0.000 1.122 364 M CB -0.244 32.203 32.600 -0.255 0.000 1.365 364 M HN 0.209 nan 8.290 nan 0.000 0.411 365 A N 0.274 122.815 122.820 -0.466 0.000 1.917 365 A HA -0.191 4.129 4.320 0.000 0.000 0.219 365 A C 2.267 179.597 177.584 -0.423 0.000 1.182 365 A CA 2.409 54.109 52.037 -0.562 0.000 0.633 365 A CB -0.896 18.022 19.000 -0.138 0.000 0.819 365 A HN 0.521 nan 8.150 nan 0.000 0.448 366 S N -0.188 115.389 115.700 -0.206 0.000 2.383 366 S HA -0.123 4.347 4.470 0.000 0.000 0.227 366 S C 2.040 176.569 174.600 -0.119 0.000 1.026 366 S CA 1.054 59.221 58.200 -0.055 0.000 0.981 366 S CB -0.308 62.895 63.200 0.006 0.000 0.818 366 S HN 0.564 nan 8.310 nan 0.000 0.472 367 R N 1.536 121.896 120.500 -0.233 0.000 2.073 367 R HA 0.102 4.442 4.340 0.000 0.000 0.234 367 R C 2.205 178.265 176.300 -0.401 0.000 1.134 367 R CA 0.959 56.912 56.100 -0.246 0.000 0.952 367 R CB -1.265 28.891 30.300 -0.240 0.000 0.850 367 R HN 0.409 nan 8.270 nan 0.000 0.433 368 L N 0.968 121.797 121.223 -0.658 0.000 2.217 368 L HA -0.071 4.269 4.340 0.000 0.000 0.211 368 L C 2.154 178.697 176.870 -0.544 0.000 1.107 368 L CA 0.895 55.223 54.840 -0.854 0.000 0.783 368 L CB -0.215 40.996 42.059 -1.414 0.000 0.919 368 L HN 0.060 nan 8.230 nan 0.000 0.442 369 Q N -1.156 118.304 119.800 -0.566 0.000 2.356 369 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 369 Q C 0.530 176.032 176.000 -0.830 0.000 0.901 369 Q CA 0.705 56.111 55.803 -0.663 0.000 0.938 369 Q CB 0.555 28.728 28.738 -0.941 0.000 1.081 369 Q HN 0.581 nan 8.270 nan 0.000 0.517 370 H N -1.370 117.605 119.070 -0.158 0.000 2.777 370 H HA 0.258 4.814 4.556 0.000 0.000 0.244 370 H C 0.502 175.781 175.328 -0.082 0.000 1.185 370 H CA 0.287 56.277 56.048 -0.097 0.000 0.945 370 H CB 0.889 30.599 29.762 -0.085 0.000 1.994 370 H HN 0.248 nan 8.280 nan 0.000 0.638 371 G N 1.410 110.186 108.800 -0.041 0.000 2.221 371 G HA2 -0.246 3.714 3.960 0.000 0.000 0.265 371 G HA3 -0.246 3.714 3.960 0.000 0.000 0.265 371 G C 0.759 175.646 174.900 -0.022 0.000 1.041 371 G CA 0.242 45.323 45.100 -0.033 0.000 0.807 371 G HN 0.677 nan 8.290 nan 0.000 0.502 372 G N -0.546 108.228 108.800 -0.043 0.000 2.572 372 G HA2 0.552 4.512 3.960 0.000 0.000 0.261 372 G HA3 0.552 4.512 3.960 0.000 0.000 0.261 372 G C 0.616 175.527 174.900 0.019 0.000 1.197 372 G CA 0.746 45.839 45.100 -0.013 0.000 0.870 372 G HN 1.326 nan 8.290 nan 0.000 0.548 373 S N -0.854 114.879 115.700 0.055 0.000 2.546 373 S HA 0.182 4.652 4.470 0.000 0.000 0.290 373 S C -0.565 174.151 174.600 0.193 0.000 1.290 373 S CA -0.072 58.182 58.200 0.090 0.000 1.069 373 S CB -0.110 63.132 63.200 0.069 0.000 0.846 373 S HN 0.543 nan 8.310 nan 0.000 0.495 374 F N 4.126 124.053 119.950 -0.038 0.000 2.664 374 F HA 0.332 4.859 4.527 -0.000 0.000 0.353 374 F C -0.225 175.525 175.800 -0.083 0.000 1.498 374 F CA -0.647 57.323 58.000 -0.050 0.000 1.109 374 F CB 0.451 39.330 39.000 -0.203 0.000 1.728 374 F HN 0.505 nan 8.300 nan 0.000 0.580 375 E N 2.771 122.889 120.200 -0.138 0.000 2.765 375 E HA -0.033 4.317 4.350 0.000 0.000 0.256 375 E C -2.276 174.026 176.600 -0.496 0.000 0.935 375 E CA -1.218 55.026 56.400 -0.260 0.000 0.954 375 E CB 0.216 29.797 29.700 -0.198 0.000 0.908 375 E HN 0.236 nan 8.360 nan 0.000 0.500 376 P HA 0.034 nan 4.420 nan 0.000 0.261 376 P C 0.461 177.539 177.300 -0.370 0.000 1.203 376 P CA 0.957 63.466 63.100 -0.985 0.000 0.767 376 P CB 0.434 31.678 31.700 -0.759 0.000 0.785 377 G N 2.577 111.277 108.800 -0.167 0.000 2.147 377 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 377 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 377 G C 0.344 175.167 174.900 -0.128 0.000 1.005 377 G CA -0.434 44.635 45.100 -0.052 0.000 0.713 377 G HN 0.662 nan 8.290 nan 0.000 0.515 378 N N 1.172 119.738 118.700 -0.224 0.000 2.429 378 N HA 0.189 4.929 4.740 0.000 0.000 0.271 378 N C -0.012 175.339 175.510 -0.265 0.000 1.272 378 N CA -1.330 51.551 53.050 -0.282 0.000 0.921 378 N CB 1.083 39.325 38.487 -0.407 0.000 1.128 378 N HN 0.166 nan 8.380 nan 0.000 0.481 379 P HA -0.166 nan 4.420 nan 0.000 0.218 379 P C 0.661 177.862 177.300 -0.165 0.000 1.146 379 P CA 1.119 64.138 63.100 -0.134 0.000 0.813 379 P CB 0.093 31.728 31.700 -0.108 0.000 0.778 380 A N -1.483 121.133 122.820 -0.339 0.000 2.119 380 A HA -0.041 4.279 4.320 0.000 0.000 0.217 380 A C 1.239 178.658 177.584 -0.274 0.000 1.153 380 A CA 0.871 52.675 52.037 -0.389 0.000 0.692 380 A CB -1.036 17.586 19.000 -0.629 0.000 0.799 380 A HN 0.102 nan 8.150 nan 0.000 0.458 381 F N -0.731 119.144 119.950 -0.125 0.000 2.683 381 F HA 0.515 5.042 4.527 -0.000 0.000 0.306 381 F C 1.123 176.836 175.800 -0.145 0.000 1.102 381 F CA -1.074 56.840 58.000 -0.143 0.000 1.244 381 F CB -0.711 38.069 39.000 -0.367 0.000 1.029 381 F HN 0.147 nan 8.300 nan 0.000 0.545 382 A N 0.332 123.176 122.820 0.040 0.000 2.407 382 A HA 0.397 4.717 4.320 0.000 0.000 0.248 382 A C -0.048 177.584 177.584 0.080 0.000 1.082 382 A CA -0.245 51.797 52.037 0.007 0.000 0.785 382 A CB -0.087 18.986 19.000 0.120 0.000 1.020 382 A HN 0.070 nan 8.150 nan 0.000 0.489 383 F N 0.928 120.912 119.950 0.057 0.000 2.545 383 F HA 0.462 4.989 4.527 -0.000 0.000 0.348 383 F C 1.341 177.241 175.800 0.167 0.000 1.163 383 F CA 0.858 58.825 58.000 -0.054 0.000 1.331 383 F CB -0.176 38.456 39.000 -0.613 0.000 1.138 383 F HN 1.109 nan 8.300 nan 0.000 0.602 384 G N 0.894 109.940 108.800 0.411 0.000 2.357 384 G HA2 0.069 4.029 3.960 0.000 0.000 0.643 384 G HA3 0.069 4.029 3.960 0.000 0.000 0.643 384 G C -1.560 173.535 174.900 0.325 0.000 1.358 384 G CA -1.364 43.939 45.100 0.339 0.000 0.986 384 G HN 0.632 nan 8.290 nan 0.000 0.620 385 L N 1.263 122.603 121.223 0.195 0.000 2.439 385 L HA 0.409 4.749 4.340 0.000 0.000 0.269 385 L C -1.493 175.484 176.870 0.179 0.000 1.179 385 L CA -1.492 53.442 54.840 0.157 0.000 0.828 385 L CB 0.549 42.622 42.059 0.023 0.000 1.106 385 L HN 0.397 nan 8.230 nan 0.000 0.467 386 P HA 0.128 nan 4.420 nan 0.000 0.274 386 P C -0.030 177.322 177.300 0.087 0.000 1.231 386 P CA -0.603 62.581 63.100 0.140 0.000 0.790 386 P CB 0.534 32.316 31.700 0.136 0.000 0.951 387 K N 0.961 121.402 120.400 0.067 0.000 2.173 387 K HA -0.079 4.241 4.320 0.000 0.000 0.207 387 K C 1.106 177.724 176.600 0.030 0.000 1.046 387 K CA 0.850 57.162 56.287 0.042 0.000 0.929 387 K CB -1.610 30.908 32.500 0.030 0.000 0.720 387 K HN 0.555 nan 8.250 nan 0.000 0.453 388 V N 0.000 119.934 119.914 0.033 0.000 2.409 388 V HA 0.000 4.120 4.120 0.000 0.000 0.244 388 V CA 0.000 62.312 62.300 0.021 0.000 1.235 388 V CB 0.000 31.838 31.823 0.025 0.000 1.184 388 V HN 0.000 nan 8.190 nan 0.000 0.556