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 3dbc_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEIPDVLVDP RTMKRYMRGR FLGKGGFAKC YEITDMDTKE VFAGKVVPKS DATA SEQUENCE MLLKPHQKEK MSTEIAIHKS LDNPHVVGFH GFFEDDDFVY VVLEICRRRS DATA SEQUENCE LLELHKRRKA VTEPEARYFM RQTIQGVQYL HNNRVIHRDL KLGNLFLNDD DATA SEQUENCE MDVKIGDFGL ATKIXXXXXX XXXXXXXXXX XXXXXXXXXX HSFEVDIWSL DATA SEQUENCE GCILYTLLVG KPPFETSCLK ETYIRIKKNE YSVPRHINPV ASALIRRMLH DATA SEQUENCE ADPTLRPSVA ELLTDEFFTS GYAPMRLPTS CLTVPPR 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.774 176.600 0.290 0.000 0.988 24 K CA 0.000 56.391 56.287 0.174 0.000 0.838 24 K CB 0.000 32.572 32.500 0.120 0.000 1.064 25 E N 2.896 123.222 120.200 0.211 0.000 2.415 25 E HA 0.144 4.494 4.350 0.000 0.000 0.262 25 E C -0.756 175.943 176.600 0.164 0.000 1.038 25 E CA 0.166 56.659 56.400 0.154 0.000 0.921 25 E CB 0.482 30.234 29.700 0.087 0.000 0.950 25 E HN 0.396 nan 8.360 nan 0.000 0.438 26 I N 6.288 126.818 120.570 -0.067 0.000 2.325 26 I HA 0.247 4.417 4.170 0.000 0.000 0.291 26 I C -1.892 174.125 176.117 -0.166 0.000 1.019 26 I CA -2.220 58.877 61.300 -0.338 0.000 1.302 26 I CB 1.130 38.821 38.000 -0.515 0.000 1.401 26 I HN 0.443 nan 8.210 nan 0.000 0.485 27 P HA -0.040 nan 4.420 nan 0.000 0.263 27 P C -0.229 177.019 177.300 -0.087 0.000 1.175 27 P CA 0.290 63.374 63.100 -0.027 0.000 0.761 27 P CB 0.569 32.283 31.700 0.024 0.000 0.794 28 D N 0.680 121.044 120.400 -0.060 0.000 2.219 28 D HA -0.039 4.601 4.640 0.000 0.000 0.205 28 D C 0.225 176.493 176.300 -0.053 0.000 0.970 28 D CA 1.230 55.191 54.000 -0.065 0.000 0.851 28 D CB 0.121 40.898 40.800 -0.038 0.000 0.943 28 D HN 0.082 nan 8.370 nan 0.000 0.488 29 V N 1.233 121.120 119.914 -0.045 0.000 2.540 29 V HA 0.336 4.456 4.120 0.000 0.000 0.302 29 V C -0.492 175.566 176.094 -0.059 0.000 1.035 29 V CA -0.800 61.475 62.300 -0.041 0.000 0.873 29 V CB 2.148 33.946 31.823 -0.042 0.000 0.992 29 V HN -0.015 nan 8.190 nan 0.000 0.428 30 L N 5.838 127.035 121.223 -0.044 0.000 2.296 30 L HA 0.816 5.156 4.340 0.000 0.000 0.286 30 L C -0.499 176.308 176.870 -0.106 0.000 1.023 30 L CA -0.777 54.023 54.840 -0.067 0.000 0.812 30 L CB 1.782 43.811 42.059 -0.049 0.000 1.223 30 L HN 0.575 nan 8.230 nan 0.000 0.421 31 V N -0.812 118.999 119.914 -0.172 0.000 2.876 31 V HA 0.696 4.816 4.120 0.000 0.000 0.312 31 V C -1.226 174.578 176.094 -0.484 0.000 1.085 31 V CA -0.760 61.319 62.300 -0.368 0.000 0.945 31 V CB 2.255 33.936 31.823 -0.236 0.000 1.017 31 V HN 0.771 nan 8.190 nan 0.000 0.428 32 D N 1.770 121.745 120.400 -0.707 0.000 2.575 32 D HA 0.545 5.185 4.640 0.000 0.000 0.236 32 D C -2.503 173.619 176.300 -0.295 0.000 1.075 32 D CA -2.018 51.639 54.000 -0.573 0.000 0.860 32 D CB 2.429 42.636 40.800 -0.988 0.000 1.475 32 D HN 0.261 nan 8.370 nan 0.000 0.474 33 P HA -0.113 nan 4.420 nan 0.000 0.217 33 P C 1.496 178.728 177.300 -0.114 0.000 1.150 33 P CA 2.507 65.544 63.100 -0.104 0.000 0.832 33 P CB 0.127 31.797 31.700 -0.050 0.000 0.787 34 R N 0.140 120.564 120.500 -0.126 0.000 2.104 34 R HA -0.099 4.241 4.340 0.000 0.000 0.219 34 R C 2.403 178.634 176.300 -0.115 0.000 1.150 34 R CA 2.597 58.637 56.100 -0.100 0.000 0.900 34 R CB -2.685 27.564 30.300 -0.084 0.000 0.804 34 R HN 0.407 nan 8.270 nan 0.000 0.448 35 T N -2.444 112.020 114.554 -0.150 0.000 2.995 35 T HA 0.060 4.410 4.350 0.000 0.000 0.269 35 T C 1.075 175.663 174.700 -0.187 0.000 1.091 35 T CA 0.942 62.956 62.100 -0.144 0.000 1.128 35 T CB -0.204 68.582 68.868 -0.137 0.000 0.891 35 T HN 0.500 nan 8.240 nan 0.000 0.492 36 M N 0.872 120.326 119.600 -0.243 0.000 2.206 36 M HA -0.150 4.330 4.480 0.000 0.000 0.197 36 M C -0.706 175.417 176.300 -0.295 0.000 0.375 36 M CA 0.864 56.012 55.300 -0.252 0.000 0.410 36 M CB -1.568 30.932 32.600 -0.167 0.000 1.204 36 M HN 0.515 nan 8.290 nan 0.000 0.932 37 K N 0.418 120.558 120.400 -0.434 0.000 2.138 37 K HA 0.678 4.998 4.320 0.000 0.000 0.263 37 K C 0.644 176.796 176.600 -0.747 0.000 0.965 37 K CA -0.324 55.641 56.287 -0.537 0.000 0.868 37 K CB 1.182 33.326 32.500 -0.594 0.000 1.083 37 K HN 0.425 nan 8.250 nan 0.000 0.443 38 R N 2.989 123.157 120.500 -0.555 0.000 2.229 38 R HA 0.312 4.652 4.340 0.000 0.000 0.332 38 R C -1.112 174.953 176.300 -0.393 0.000 0.989 38 R CA -0.344 55.496 56.100 -0.433 0.000 0.842 38 R CB -0.215 29.950 30.300 -0.224 0.000 1.119 38 R HN 0.629 nan 8.270 nan 0.000 0.456 39 Y N 1.269 121.524 120.300 -0.075 0.000 2.387 39 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 39 Y C 0.738 176.618 175.900 -0.033 0.000 1.067 39 Y CA -0.924 57.160 58.100 -0.027 0.000 1.114 39 Y CB 2.436 40.902 38.460 0.009 0.000 1.208 39 Y HN 0.594 nan 8.280 nan 0.000 0.458 40 M N 4.813 124.508 119.600 0.157 0.000 2.061 40 M HA 0.310 4.790 4.480 0.000 0.000 0.346 40 M C -0.371 175.963 176.300 0.056 0.000 1.112 40 M CA -0.638 54.703 55.300 0.068 0.000 1.021 40 M CB 0.491 33.121 32.600 0.049 0.000 1.530 40 M HN 0.693 nan 8.290 nan 0.000 0.437 41 R N 3.872 124.374 120.500 0.003 0.000 2.402 41 R HA 0.190 4.530 4.340 0.000 0.000 0.331 41 R C 0.147 176.445 176.300 -0.004 0.000 1.040 41 R CA 0.370 56.445 56.100 -0.042 0.000 0.980 41 R CB 0.104 30.285 30.300 -0.198 0.000 0.967 41 R HN 0.958 nan 8.270 nan 0.000 0.440 42 G N 3.784 112.629 108.800 0.076 0.000 3.022 42 G HA2 0.110 4.070 3.960 0.000 0.000 0.157 42 G HA3 0.110 4.070 3.960 0.000 0.000 0.157 42 G C -0.679 174.341 174.900 0.201 0.000 1.468 42 G CA -0.733 44.430 45.100 0.105 0.000 1.058 42 G HN 0.722 nan 8.290 nan 0.000 0.581 43 R N -0.741 119.866 120.500 0.179 0.000 2.537 43 R HA 0.277 4.617 4.340 0.000 0.000 0.280 43 R C -0.476 175.989 176.300 0.274 0.000 1.058 43 R CA -0.565 55.663 56.100 0.212 0.000 1.057 43 R CB 0.413 30.789 30.300 0.126 0.000 0.973 43 R HN 0.240 nan 8.270 nan 0.000 0.438 44 F N 3.657 123.697 119.950 0.149 0.000 2.607 44 F HA -0.005 4.522 4.527 0.000 0.000 0.374 44 F C 0.380 176.108 175.800 -0.120 0.000 1.104 44 F CA 0.239 58.178 58.000 -0.102 0.000 1.296 44 F CB 0.612 39.576 39.000 -0.060 0.000 1.085 44 F HN 0.531 nan 8.300 nan 0.000 0.584 45 L N 4.371 125.034 121.223 -0.933 0.000 2.685 45 L HA 0.492 4.832 4.340 0.000 0.000 0.235 45 L C 0.879 177.302 176.870 -0.744 0.000 1.070 45 L CA 0.336 54.819 54.840 -0.594 0.000 0.888 45 L CB 0.159 42.015 42.059 -0.338 0.000 1.203 45 L HN 0.870 nan 8.230 nan 0.000 0.499 46 G N 0.957 108.951 108.800 -1.344 0.000 2.327 46 G HA2 0.244 4.204 3.960 0.000 0.000 0.291 46 G HA3 0.244 4.204 3.960 0.000 0.000 0.291 46 G C -1.931 172.653 174.900 -0.526 0.000 1.290 46 G CA -0.725 43.911 45.100 -0.772 0.000 0.857 46 G HN 0.029 nan 8.290 nan 0.000 0.520 47 K N -0.748 119.581 120.400 -0.118 0.000 2.637 47 K HA 0.637 4.957 4.320 0.000 0.000 0.248 47 K C -0.247 176.347 176.600 -0.010 0.000 0.971 47 K CA -0.679 55.608 56.287 0.001 0.000 0.858 47 K CB 2.069 34.655 32.500 0.144 0.000 1.170 47 K HN 1.104 nan 8.250 nan 0.000 0.443 48 G N 2.023 110.820 108.800 -0.006 0.000 2.428 48 G HA2 0.508 4.468 3.960 0.000 0.000 0.320 48 G HA3 0.508 4.468 3.960 0.000 0.000 0.320 48 G C 0.728 175.618 174.900 -0.016 0.000 1.098 48 G CA 0.035 45.134 45.100 -0.001 0.000 0.984 48 G HN 0.990 nan 8.290 nan 0.000 0.444 49 G N 2.339 111.082 108.800 -0.096 0.000 2.675 49 G HA2 -0.348 3.612 3.960 0.000 0.000 0.312 49 G HA3 -0.348 3.612 3.960 0.000 0.000 0.312 49 G C 0.666 175.330 174.900 -0.392 0.000 1.186 49 G CA 0.899 45.854 45.100 -0.241 0.000 0.965 49 G HN 0.809 nan 8.290 nan 0.000 0.548 50 F N 3.055 123.042 119.950 0.061 0.000 2.708 50 F HA 0.680 5.207 4.527 0.000 0.000 0.300 50 F C 1.135 176.985 175.800 0.082 0.000 1.118 50 F CA 0.397 58.439 58.000 0.071 0.000 1.307 50 F CB 0.984 40.020 39.000 0.060 0.000 0.986 50 F HN 0.622 nan 8.300 nan 0.000 0.522 51 A N 1.068 123.994 122.820 0.176 0.000 2.285 51 A HA 0.566 4.886 4.320 0.000 0.000 0.310 51 A C -0.182 177.460 177.584 0.096 0.000 1.266 51 A CA -0.698 51.424 52.037 0.142 0.000 0.832 51 A CB 0.488 19.554 19.000 0.109 0.000 1.163 51 A HN 0.191 nan 8.150 nan 0.000 0.499 52 K N 0.411 120.889 120.400 0.130 0.000 2.126 52 K HA 0.510 4.830 4.320 0.000 0.000 0.257 52 K C -0.594 175.974 176.600 -0.053 0.000 1.007 52 K CA -0.285 56.043 56.287 0.068 0.000 0.928 52 K CB 1.478 34.125 32.500 0.245 0.000 1.013 52 K HN 0.638 nan 8.250 nan 0.000 0.473 53 C N 2.715 121.796 119.300 -0.365 0.000 2.481 53 C HA 0.561 5.021 4.460 0.000 0.000 0.324 53 C C -1.674 172.979 174.990 -0.562 0.000 1.170 53 C CA -0.650 58.185 59.018 -0.305 0.000 1.361 53 C CB -0.380 27.224 27.740 -0.228 0.000 1.977 53 C HN 0.747 nan 8.230 nan 0.000 0.459 54 Y N 2.301 122.564 120.300 -0.062 0.000 2.485 54 Y HA 0.465 5.015 4.550 0.000 0.000 0.345 54 Y C 0.185 176.066 175.900 -0.031 0.000 0.998 54 Y CA -0.617 57.467 58.100 -0.027 0.000 1.059 54 Y CB 1.125 39.609 38.460 0.039 0.000 1.234 54 Y HN 0.696 nan 8.280 nan 0.000 0.461 55 E N 4.511 124.787 120.200 0.127 0.000 2.159 55 E HA 0.250 4.600 4.350 0.000 0.000 0.272 55 E C -0.869 175.788 176.600 0.095 0.000 1.138 55 E CA -0.202 56.240 56.400 0.071 0.000 0.915 55 E CB 0.098 29.823 29.700 0.042 0.000 1.028 55 E HN 0.608 nan 8.360 nan 0.000 0.423 56 I N 1.442 122.056 120.570 0.074 0.000 2.577 56 I HA 0.551 4.721 4.170 0.000 0.000 0.305 56 I C -0.714 175.461 176.117 0.098 0.000 0.986 56 I CA -0.650 60.694 61.300 0.073 0.000 1.189 56 I CB 2.241 40.252 38.000 0.017 0.000 1.355 56 I HN 0.153 nan 8.210 nan 0.000 0.476 57 T N 2.956 117.598 114.554 0.146 0.000 2.881 57 T HA 0.204 4.554 4.350 0.000 0.000 0.290 57 T C -0.807 174.054 174.700 0.268 0.000 1.000 57 T CA -0.398 61.801 62.100 0.165 0.000 0.978 57 T CB 1.315 70.235 68.868 0.088 0.000 0.997 57 T HN 0.673 nan 8.240 nan 0.000 0.443 58 D N 3.010 123.602 120.400 0.320 0.000 2.363 58 D HA 0.078 4.718 4.640 0.000 0.000 0.263 58 D C 1.039 177.408 176.300 0.115 0.000 1.258 58 D CA -0.026 54.149 54.000 0.292 0.000 0.907 58 D CB 0.765 41.747 40.800 0.304 0.000 1.107 58 D HN 0.509 nan 8.370 nan 0.000 0.495 59 M N 2.445 122.072 119.600 0.044 0.000 2.460 59 M HA -0.139 4.341 4.480 0.000 0.000 0.263 59 M C 1.140 177.437 176.300 -0.006 0.000 1.071 59 M CA 0.939 56.244 55.300 0.007 0.000 1.096 59 M CB 0.080 32.664 32.600 -0.026 0.000 1.408 59 M HN 0.284 nan 8.290 nan 0.000 0.463 60 D N -0.679 119.714 120.400 -0.011 0.000 2.338 60 D HA -0.048 4.592 4.640 0.000 0.000 0.224 60 D C 2.009 178.315 176.300 0.009 0.000 0.967 60 D CA 1.597 55.589 54.000 -0.012 0.000 0.896 60 D CB 0.252 41.031 40.800 -0.034 0.000 1.028 60 D HN 0.283 nan 8.370 nan 0.000 0.493 61 T N -2.679 111.895 114.554 0.033 0.000 3.040 61 T HA 0.177 4.527 4.350 0.000 0.000 0.252 61 T C 0.926 175.649 174.700 0.038 0.000 1.064 61 T CA 0.627 62.752 62.100 0.042 0.000 1.110 61 T CB 0.321 69.231 68.868 0.069 0.000 0.921 61 T HN -0.018 nan 8.240 nan 0.000 0.480 62 K N 0.625 121.055 120.400 0.050 0.000 3.500 62 K HA -0.126 4.194 4.320 0.000 0.000 0.313 62 K C -0.336 176.270 176.600 0.010 0.000 1.338 62 K CA 0.937 57.244 56.287 0.033 0.000 0.963 62 K CB -1.969 30.538 32.500 0.012 0.000 1.267 62 K HN 0.673 nan 8.250 nan 0.000 0.448 63 E N 0.913 121.130 120.200 0.028 0.000 2.344 63 E HA 0.205 4.556 4.350 0.000 0.000 0.270 63 E C -0.072 176.423 176.600 -0.176 0.000 1.021 63 E CA -0.155 56.190 56.400 -0.091 0.000 0.887 63 E CB 0.840 30.523 29.700 -0.028 0.000 0.997 63 E HN 0.075 nan 8.360 nan 0.000 0.429 64 V N 2.940 122.612 119.914 -0.404 0.000 2.532 64 V HA 0.524 4.644 4.120 0.000 0.000 0.295 64 V C -0.358 175.336 176.094 -0.668 0.000 1.041 64 V CA -0.687 61.419 62.300 -0.322 0.000 0.926 64 V CB 0.323 32.033 31.823 -0.189 0.000 0.992 64 V HN 0.471 nan 8.190 nan 0.000 0.457 65 F N 0.691 120.561 119.950 -0.132 0.000 2.613 65 F HA 0.736 5.263 4.527 0.000 0.000 0.310 65 F C 0.253 175.966 175.800 -0.146 0.000 1.085 65 F CA -0.831 57.063 58.000 -0.178 0.000 0.945 65 F CB 2.022 40.856 39.000 -0.277 0.000 1.298 65 F HN 0.640 nan 8.300 nan 0.000 0.455 66 A N 1.341 124.196 122.820 0.058 0.000 2.310 66 A HA 0.606 4.926 4.320 0.000 0.000 0.300 66 A C 0.182 177.748 177.584 -0.030 0.000 1.269 66 A CA -0.158 51.872 52.037 -0.012 0.000 0.909 66 A CB -0.390 18.570 19.000 -0.066 0.000 1.144 66 A HN 0.924 nan 8.150 nan 0.000 0.540 67 G N 2.423 111.218 108.800 -0.008 0.000 2.377 67 G HA2 0.427 4.387 3.960 0.000 0.000 0.316 67 G HA3 0.427 4.387 3.960 0.000 0.000 0.316 67 G C -0.158 174.763 174.900 0.035 0.000 1.115 67 G CA -0.548 44.543 45.100 -0.015 0.000 0.952 67 G HN 0.704 nan 8.290 nan 0.000 0.441 68 K N 1.910 122.306 120.400 -0.006 0.000 2.349 68 K HA 0.271 4.591 4.320 0.000 0.000 0.289 68 K C -0.376 176.257 176.600 0.054 0.000 1.064 68 K CA -0.154 56.146 56.287 0.022 0.000 0.947 68 K CB 1.129 33.633 32.500 0.007 0.000 1.007 68 K HN 0.233 nan 8.250 nan 0.000 0.478 69 V N 5.334 125.309 119.914 0.101 0.000 2.293 69 V HA 0.175 4.295 4.120 0.000 0.000 0.275 69 V C -0.365 175.780 176.094 0.084 0.000 1.021 69 V CA -0.913 61.428 62.300 0.069 0.000 0.815 69 V CB 1.263 33.164 31.823 0.131 0.000 1.025 69 V HN 0.393 nan 8.190 nan 0.000 0.448 70 V N 7.206 127.142 119.914 0.037 0.000 2.370 70 V HA 0.410 4.530 4.120 0.000 0.000 0.283 70 V C -2.366 173.814 176.094 0.144 0.000 1.023 70 V CA -2.258 60.105 62.300 0.105 0.000 0.857 70 V CB 1.625 33.486 31.823 0.063 0.000 0.985 70 V HN 0.640 nan 8.190 nan 0.000 0.443 71 P HA 0.276 nan 4.420 nan 0.000 0.275 71 P C 0.489 177.727 177.300 -0.103 0.000 1.227 71 P CA -0.414 62.714 63.100 0.046 0.000 0.781 71 P CB 0.874 32.634 31.700 0.100 0.000 0.906 72 K N 1.086 121.350 120.400 -0.226 0.000 2.362 72 K HA -0.078 4.242 4.320 0.000 0.000 0.200 72 K C 1.615 178.138 176.600 -0.128 0.000 1.046 72 K CA 1.396 57.592 56.287 -0.152 0.000 0.952 72 K CB -0.260 32.145 32.500 -0.159 0.000 0.753 72 K HN 0.535 nan 8.250 nan 0.000 0.466 73 S N 0.255 115.866 115.700 -0.148 0.000 2.474 73 S HA -0.062 4.408 4.470 0.000 0.000 0.235 73 S C 1.738 176.261 174.600 -0.128 0.000 0.997 73 S CA 0.743 58.870 58.200 -0.122 0.000 0.949 73 S CB -0.026 63.106 63.200 -0.114 0.000 0.766 73 S HN 0.151 nan 8.310 nan 0.000 0.517 74 M N 0.430 119.952 119.600 -0.130 0.000 2.501 74 M HA 0.311 4.791 4.480 0.000 0.000 0.261 74 M C 0.431 176.668 176.300 -0.105 0.000 1.129 74 M CA 0.608 55.809 55.300 -0.166 0.000 1.126 74 M CB -0.583 31.920 32.600 -0.162 0.000 1.359 74 M HN 0.282 nan 8.290 nan 0.000 0.471 75 L N 0.152 121.329 121.223 -0.077 0.000 2.872 75 L HA 0.220 4.560 4.340 0.000 0.000 0.245 75 L C 1.679 178.522 176.870 -0.045 0.000 1.211 75 L CA 0.258 55.065 54.840 -0.055 0.000 1.013 75 L CB -1.163 40.871 42.059 -0.041 0.000 1.326 75 L HN 0.244 nan 8.230 nan 0.000 0.525 76 L N -0.132 121.060 121.223 -0.051 0.000 2.093 76 L HA -0.103 4.237 4.340 0.000 0.000 0.208 76 L C 1.475 178.335 176.870 -0.018 0.000 1.085 76 L CA 1.059 55.877 54.840 -0.038 0.000 0.755 76 L CB -0.035 41.997 42.059 -0.046 0.000 0.904 76 L HN 0.229 nan 8.230 nan 0.000 0.435 77 K N 0.553 120.948 120.400 -0.008 0.000 2.339 77 K HA 0.067 4.387 4.320 0.000 0.000 0.286 77 K C -1.732 174.884 176.600 0.027 0.000 1.050 77 K CA -1.480 54.822 56.287 0.025 0.000 0.956 77 K CB 1.296 33.835 32.500 0.064 0.000 0.990 77 K HN -0.189 nan 8.250 nan 0.000 0.475 78 P HA -0.117 nan 4.420 nan 0.000 0.228 78 P C 0.313 177.641 177.300 0.046 0.000 1.151 78 P CA 0.963 64.080 63.100 0.029 0.000 0.770 78 P CB 0.095 31.812 31.700 0.029 0.000 0.786 79 H N 0.199 119.264 119.070 -0.008 0.000 2.307 79 H HA -0.028 4.528 4.556 0.000 0.000 0.303 79 H C 1.847 177.174 175.328 -0.002 0.000 1.073 79 H CA 1.730 57.775 56.048 -0.005 0.000 1.338 79 H CB -0.608 29.150 29.762 -0.006 0.000 1.389 79 H HN 0.011 nan 8.280 nan 0.000 0.503 80 Q N -0.098 119.455 119.800 -0.413 0.000 2.230 80 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 80 Q C 2.454 178.343 176.000 -0.186 0.000 0.963 80 Q CA 1.574 57.152 55.803 -0.374 0.000 0.866 80 Q CB 0.033 28.677 28.738 -0.157 0.000 0.931 80 Q HN 0.673 nan 8.270 nan 0.000 0.452 81 K N 1.231 121.566 120.400 -0.109 0.000 2.442 81 K HA -0.145 4.175 4.320 0.000 0.000 0.198 81 K C 1.457 178.019 176.600 -0.062 0.000 1.042 81 K CA 1.322 57.572 56.287 -0.061 0.000 0.958 81 K CB -0.301 32.182 32.500 -0.028 0.000 0.766 81 K HN 0.353 nan 8.250 nan 0.000 0.474 82 E N 0.016 120.165 120.200 -0.085 0.000 2.102 82 E HA -0.103 4.247 4.350 0.000 0.000 0.190 82 E C 1.551 178.102 176.600 -0.082 0.000 0.971 82 E CA 0.308 56.667 56.400 -0.068 0.000 0.821 82 E CB 0.169 29.841 29.700 -0.046 0.000 0.777 82 E HN 0.317 nan 8.360 nan 0.000 0.460 83 K N 0.608 120.935 120.400 -0.121 0.000 2.063 83 K HA -0.159 4.161 4.320 0.000 0.000 0.208 83 K C 2.076 178.640 176.600 -0.060 0.000 1.048 83 K CA 1.180 57.410 56.287 -0.094 0.000 0.928 83 K CB -0.341 32.081 32.500 -0.129 0.000 0.713 83 K HN 0.301 nan 8.250 nan 0.000 0.442 84 M N 1.063 120.625 119.600 -0.063 0.000 2.288 84 M HA -0.127 4.353 4.480 0.000 0.000 0.266 84 M C 1.997 178.244 176.300 -0.090 0.000 1.072 84 M CA 1.502 56.773 55.300 -0.048 0.000 1.132 84 M CB -0.061 32.520 32.600 -0.032 0.000 1.386 84 M HN 0.111 nan 8.290 nan 0.000 0.432 85 S N -1.064 114.574 115.700 -0.102 0.000 2.481 85 S HA -0.067 4.403 4.470 0.000 0.000 0.231 85 S C 1.419 175.936 174.600 -0.138 0.000 0.996 85 S CA 1.405 59.517 58.200 -0.147 0.000 0.942 85 S CB -0.691 62.451 63.200 -0.096 0.000 0.768 85 S HN 0.502 nan 8.310 nan 0.000 0.520 86 T N 1.748 116.246 114.554 -0.093 0.000 2.894 86 T HA 0.068 4.418 4.350 0.000 0.000 0.258 86 T C 1.680 176.335 174.700 -0.075 0.000 1.043 86 T CA 1.015 63.069 62.100 -0.077 0.000 1.141 86 T CB -0.344 68.496 68.868 -0.046 0.000 0.873 86 T HN 0.601 nan 8.240 nan 0.000 0.449 87 E N 0.983 121.158 120.200 -0.042 0.000 2.058 87 E HA -0.145 4.205 4.350 0.000 0.000 0.194 87 E C 2.080 178.663 176.600 -0.028 0.000 0.997 87 E CA 1.153 57.562 56.400 0.016 0.000 0.801 87 E CB -0.254 29.488 29.700 0.070 0.000 0.746 87 E HN 0.487 nan 8.360 nan 0.000 0.450 88 I N 0.945 121.444 120.570 -0.119 0.000 2.179 88 I HA -0.258 3.912 4.170 0.000 0.000 0.242 88 I C 2.680 178.568 176.117 -0.381 0.000 1.088 88 I CA 0.972 62.123 61.300 -0.249 0.000 1.357 88 I CB -0.464 37.252 38.000 -0.473 0.000 1.051 88 I HN 0.176 nan 8.210 nan 0.000 0.409 89 A N 1.287 123.937 122.820 -0.285 0.000 1.884 89 A HA -0.246 4.074 4.320 0.000 0.000 0.219 89 A C 2.301 179.737 177.584 -0.247 0.000 1.197 89 A CA 2.036 53.933 52.037 -0.233 0.000 0.637 89 A CB -1.003 17.907 19.000 -0.150 0.000 0.827 89 A HN 0.401 nan 8.150 nan 0.000 0.450 90 I N -2.173 118.266 120.570 -0.218 0.000 2.110 90 I HA -0.231 3.939 4.170 0.000 0.000 0.236 90 I C 2.487 178.390 176.117 -0.356 0.000 1.068 90 I CA 1.790 62.949 61.300 -0.235 0.000 1.333 90 I CB -0.682 37.210 38.000 -0.180 0.000 1.054 90 I HN 0.555 nan 8.210 nan 0.000 0.402 91 H N 0.718 119.463 119.070 -0.541 0.000 2.357 91 H HA -0.260 4.296 4.556 0.000 0.000 0.296 91 H C 2.521 177.402 175.328 -0.745 0.000 1.108 91 H CA 2.100 57.763 56.048 -0.640 0.000 1.273 91 H CB 0.165 29.746 29.762 -0.302 0.000 1.367 91 H HN -0.015 nan 8.280 nan 0.000 0.498 92 K N 0.141 119.953 120.400 -0.980 0.000 2.074 92 K HA -0.160 4.160 4.320 0.000 0.000 0.209 92 K C 2.483 178.880 176.600 -0.340 0.000 1.048 92 K CA 1.539 57.225 56.287 -1.001 0.000 0.926 92 K CB -0.756 31.283 32.500 -0.769 0.000 0.713 92 K HN 0.659 nan 8.250 nan 0.000 0.444 93 S N -0.266 115.284 115.700 -0.251 0.000 2.481 93 S HA 0.046 4.516 4.470 0.000 0.000 0.231 93 S C 0.762 175.341 174.600 -0.035 0.000 0.996 93 S CA 0.179 58.309 58.200 -0.117 0.000 0.942 93 S CB -0.349 62.785 63.200 -0.111 0.000 0.768 93 S HN 0.223 nan 8.310 nan 0.000 0.520 94 L N 2.480 123.676 121.223 -0.045 0.000 2.417 94 L HA 0.590 4.930 4.340 0.000 0.000 0.268 94 L C -0.157 176.761 176.870 0.081 0.000 1.158 94 L CA 0.333 55.230 54.840 0.094 0.000 0.819 94 L CB 0.656 42.700 42.059 -0.026 0.000 1.112 94 L HN 0.182 nan 8.230 nan 0.000 0.458 95 D N 2.890 123.335 120.400 0.076 0.000 2.354 95 D HA 0.271 4.911 4.640 0.000 0.000 0.230 95 D C -1.498 174.573 176.300 -0.382 0.000 1.361 95 D CA -0.243 53.712 54.000 -0.075 0.000 0.992 95 D CB 0.723 41.536 40.800 0.021 0.000 1.409 95 D HN 0.565 nan 8.370 nan 0.000 0.573 96 N N 3.673 122.105 118.700 -0.447 0.000 2.647 96 N HA 0.136 4.876 4.740 0.000 0.000 0.259 96 N C -2.553 172.770 175.510 -0.311 0.000 1.098 96 N CA -1.127 51.589 53.050 -0.557 0.000 0.984 96 N CB 2.637 40.403 38.487 -1.202 0.000 1.683 96 N HN -0.007 nan 8.380 nan 0.000 0.501 97 P HA -0.002 nan 4.420 nan 0.000 0.261 97 P C -0.193 176.718 177.300 -0.649 0.000 1.297 97 P CA 0.890 63.746 63.100 -0.407 0.000 0.757 97 P CB -0.197 31.232 31.700 -0.451 0.000 1.149 98 H N -2.414 116.627 119.070 -0.048 0.000 3.297 98 H HA 0.269 4.825 4.556 0.000 0.000 0.254 98 H C -0.018 175.337 175.328 0.046 0.000 1.192 98 H CA -0.101 55.948 56.048 0.002 0.000 1.058 98 H CB 1.121 30.873 29.762 -0.016 0.000 1.777 98 H HN -0.052 nan 8.280 nan 0.000 0.696 99 V N 1.693 121.668 119.914 0.102 0.000 2.680 99 V HA 0.199 4.319 4.120 0.000 0.000 0.309 99 V C 0.542 176.746 176.094 0.183 0.000 1.052 99 V CA -0.954 61.457 62.300 0.185 0.000 0.908 99 V CB 3.043 34.958 31.823 0.152 0.000 1.001 99 V HN -0.073 nan 8.190 nan 0.000 0.431 100 V N 3.641 123.720 119.914 0.276 0.000 2.557 100 V HA 0.133 4.253 4.120 0.000 0.000 0.301 100 V C 1.289 177.625 176.094 0.404 0.000 1.026 100 V CA 0.582 63.057 62.300 0.292 0.000 1.137 100 V CB 0.407 32.412 31.823 0.304 0.000 0.917 100 V HN 1.060 nan 8.190 nan 0.000 0.484 101 G N 4.324 113.285 108.800 0.269 0.000 2.353 101 G HA2 0.213 4.173 3.960 0.000 0.000 0.239 101 G HA3 0.213 4.173 3.960 0.000 0.000 0.239 101 G C -0.828 174.210 174.900 0.230 0.000 1.295 101 G CA -0.129 45.114 45.100 0.237 0.000 0.884 101 G HN 0.574 nan 8.290 nan 0.000 0.537 102 F N 1.399 121.291 119.950 -0.096 0.000 2.436 102 F HA 0.507 5.034 4.527 0.000 0.000 0.340 102 F C 0.299 175.858 175.800 -0.403 0.000 1.113 102 F CA -0.882 57.007 58.000 -0.185 0.000 1.022 102 F CB 1.790 40.725 39.000 -0.109 0.000 1.128 102 F HN 0.548 nan 8.300 nan 0.000 0.466 103 H N 3.568 122.450 119.070 -0.314 0.000 2.674 103 H HA 0.449 5.005 4.556 0.000 0.000 0.235 103 H C 0.094 175.288 175.328 -0.223 0.000 1.330 103 H CA -0.184 55.751 56.048 -0.189 0.000 1.052 103 H CB 0.587 30.147 29.762 -0.337 0.000 1.954 103 H HN 0.893 nan 8.280 nan 0.000 0.566 104 G N 0.874 109.682 108.800 0.013 0.000 2.850 104 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 104 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 104 G C -0.240 174.763 174.900 0.173 0.000 1.164 104 G CA -0.367 44.893 45.100 0.266 0.000 0.826 104 G HN 0.455 nan 8.290 nan 0.000 0.586 105 F N 1.549 121.627 119.950 0.214 0.000 2.461 105 F HA 0.972 5.499 4.527 0.000 0.000 0.332 105 F C 0.053 176.047 175.800 0.324 0.000 1.073 105 F CA -1.126 56.957 58.000 0.139 0.000 1.017 105 F CB 1.471 40.579 39.000 0.180 0.000 1.301 105 F HN 1.210 nan 8.300 nan 0.000 0.492 106 F N -0.945 118.887 119.950 -0.198 0.000 2.725 106 F HA 0.524 5.051 4.527 0.000 0.000 0.309 106 F C -1.884 173.985 175.800 0.114 0.000 1.132 106 F CA -1.237 56.593 58.000 -0.283 0.000 0.957 106 F CB 1.072 39.998 39.000 -0.123 0.000 1.286 106 F HN 0.797 nan 8.300 nan 0.000 0.440 107 E N 0.593 120.948 120.200 0.258 0.000 2.312 107 E HA 0.655 5.005 4.350 0.000 0.000 0.267 107 E C -1.863 174.952 176.600 0.358 0.000 0.894 107 E CA -0.909 55.651 56.400 0.266 0.000 0.773 107 E CB 2.853 32.646 29.700 0.155 0.000 1.241 107 E HN 0.659 nan 8.360 nan 0.000 0.432 108 D N 0.616 121.247 120.400 0.385 0.000 2.666 108 D HA 0.153 4.793 4.640 0.000 0.000 0.252 108 D C 0.213 176.611 176.300 0.163 0.000 1.143 108 D CA -0.589 53.588 54.000 0.295 0.000 1.096 108 D CB 0.105 41.133 40.800 0.380 0.000 1.260 108 D HN 0.335 nan 8.370 nan 0.000 0.633 109 D N -0.994 119.479 120.400 0.122 0.000 2.309 109 D HA -0.085 4.555 4.640 0.000 0.000 0.212 109 D C 0.303 176.582 176.300 -0.035 0.000 0.968 109 D CA 1.027 55.053 54.000 0.043 0.000 0.882 109 D CB 0.265 41.088 40.800 0.039 0.000 0.918 109 D HN 0.374 nan 8.370 nan 0.000 0.503 110 D N -1.631 118.729 120.400 -0.066 0.000 2.461 110 D HA 0.069 4.709 4.640 0.000 0.000 0.266 110 D C 0.057 175.945 176.300 -0.687 0.000 1.085 110 D CA 0.188 53.953 54.000 -0.392 0.000 0.887 110 D CB 1.042 41.548 40.800 -0.490 0.000 1.309 110 D HN 0.073 nan 8.370 nan 0.000 0.498 111 F N 0.839 120.714 119.950 -0.125 0.000 2.576 111 F HA 0.388 4.915 4.527 0.000 0.000 0.313 111 F C -0.054 175.357 175.800 -0.649 0.000 1.078 111 F CA -1.140 56.608 58.000 -0.420 0.000 0.921 111 F CB 1.955 40.567 39.000 -0.647 0.000 1.232 111 F HN -0.430 nan 8.300 nan 0.000 0.459 112 V N 2.541 122.256 119.914 -0.332 0.000 2.407 112 V HA 0.285 4.405 4.120 0.000 0.000 0.278 112 V C -1.097 174.722 176.094 -0.459 0.000 1.037 112 V CA -0.801 61.338 62.300 -0.269 0.000 0.900 112 V CB 0.692 32.499 31.823 -0.027 0.000 0.983 112 V HN 0.538 nan 8.190 nan 0.000 0.459 113 Y N 3.283 123.461 120.300 -0.204 0.000 2.328 113 Y HA 0.585 5.135 4.550 0.000 0.000 0.333 113 Y C -0.051 175.622 175.900 -0.379 0.000 0.958 113 Y CA -0.980 56.869 58.100 -0.419 0.000 1.167 113 Y CB 1.667 39.581 38.460 -0.911 0.000 1.151 113 Y HN 0.349 nan 8.280 nan 0.000 0.470 114 V N 4.846 124.713 119.914 -0.079 0.000 2.370 114 V HA 0.357 4.477 4.120 0.000 0.000 0.279 114 V C -0.169 175.786 176.094 -0.231 0.000 1.029 114 V CA -0.932 61.301 62.300 -0.110 0.000 0.870 114 V CB 1.278 33.070 31.823 -0.052 0.000 0.984 114 V HN 0.526 nan 8.190 nan 0.000 0.451 115 V N 7.314 127.017 119.914 -0.353 0.000 2.407 115 V HA 0.536 4.656 4.120 0.000 0.000 0.278 115 V C -0.033 175.803 176.094 -0.431 0.000 1.037 115 V CA -0.104 61.964 62.300 -0.387 0.000 0.900 115 V CB 1.190 32.729 31.823 -0.474 0.000 0.983 115 V HN 0.672 nan 8.190 nan 0.000 0.459 116 L N 2.769 123.877 121.223 -0.190 0.000 2.277 116 L HA 0.580 4.920 4.340 0.000 0.000 0.254 116 L C 0.075 177.059 176.870 0.189 0.000 1.044 116 L CA -0.734 54.069 54.840 -0.063 0.000 0.842 116 L CB 1.662 43.638 42.059 -0.137 0.000 1.422 116 L HN 0.507 nan 8.230 nan 0.000 0.422 117 E N 0.795 121.106 120.200 0.186 0.000 2.360 117 E HA 0.199 4.549 4.350 0.000 0.000 0.269 117 E C -1.073 175.523 176.600 -0.006 0.000 1.022 117 E CA -0.519 55.963 56.400 0.137 0.000 0.887 117 E CB 1.280 31.075 29.700 0.159 0.000 0.990 117 E HN 0.348 nan 8.360 nan 0.000 0.426 118 I N 4.600 125.127 120.570 -0.072 0.000 2.416 118 I HA 0.062 4.232 4.170 0.000 0.000 0.288 118 I C -0.992 175.096 176.117 -0.048 0.000 1.051 118 I CA -0.171 61.078 61.300 -0.084 0.000 1.375 118 I CB 0.288 38.210 38.000 -0.130 0.000 1.407 118 I HN 0.483 nan 8.210 nan 0.000 0.516 119 C N 7.593 126.876 119.300 -0.027 0.000 2.492 119 C HA 0.379 4.839 4.460 0.000 0.000 0.284 119 C C 1.193 176.220 174.990 0.061 0.000 1.082 119 C CA -0.720 58.324 59.018 0.042 0.000 1.555 119 C CB -0.505 27.300 27.740 0.108 0.000 1.798 119 C HN 0.739 nan 8.230 nan 0.000 0.413 120 R N 0.885 121.407 120.500 0.036 0.000 2.346 120 R HA 0.090 4.430 4.340 0.000 0.000 0.225 120 R C 1.024 177.349 176.300 0.041 0.000 0.987 120 R CA 0.234 56.350 56.100 0.028 0.000 1.106 120 R CB 0.075 30.380 30.300 0.008 0.000 1.090 120 R HN 0.451 nan 8.270 nan 0.000 0.502 121 R N 0.901 121.440 120.500 0.065 0.000 2.577 121 R HA 0.221 4.561 4.340 0.000 0.000 0.344 121 R C 0.062 176.396 176.300 0.057 0.000 1.037 121 R CA -0.406 55.730 56.100 0.060 0.000 1.102 121 R CB 0.042 30.385 30.300 0.071 0.000 1.313 121 R HN 0.099 nan 8.270 nan 0.000 0.561 122 R N -0.266 120.280 120.500 0.077 0.000 3.699 122 R HA -0.220 4.120 4.340 0.000 0.000 0.539 122 R C 0.119 176.424 176.300 0.008 0.000 0.241 122 R CA 1.518 57.655 56.100 0.061 0.000 1.674 122 R CB -1.419 28.885 30.300 0.006 0.000 0.975 122 R HN 0.416 nan 8.270 nan 0.000 0.578 123 S N -0.954 114.668 115.700 -0.130 0.000 2.681 123 S HA 0.501 4.971 4.470 0.000 0.000 0.299 123 S C 0.713 175.184 174.600 -0.214 0.000 1.113 123 S CA -0.667 57.363 58.200 -0.283 0.000 1.013 123 S CB 1.690 64.574 63.200 -0.526 0.000 1.076 123 S HN 0.509 nan 8.310 nan 0.000 0.534 124 L N 1.106 122.171 121.223 -0.264 0.000 2.349 124 L HA 0.032 4.372 4.340 0.000 0.000 0.220 124 L C 1.930 178.690 176.870 -0.183 0.000 1.130 124 L CA 1.213 55.879 54.840 -0.292 0.000 0.791 124 L CB -1.154 40.676 42.059 -0.382 0.000 0.918 124 L HN 0.879 nan 8.230 nan 0.000 0.444 125 L N -0.818 120.309 121.223 -0.160 0.000 2.005 125 L HA -0.170 4.170 4.340 0.000 0.000 0.207 125 L C 2.304 179.171 176.870 -0.006 0.000 1.072 125 L CA 1.621 56.419 54.840 -0.069 0.000 0.744 125 L CB -0.620 41.378 42.059 -0.102 0.000 0.895 125 L HN 0.166 nan 8.230 nan 0.000 0.433 126 E N 0.026 120.194 120.200 -0.054 0.000 2.070 126 E HA -0.282 4.068 4.350 0.000 0.000 0.197 126 E C 2.176 178.758 176.600 -0.030 0.000 1.004 126 E CA 1.975 58.353 56.400 -0.037 0.000 0.805 126 E CB -0.665 29.010 29.700 -0.042 0.000 0.744 126 E HN 0.550 nan 8.360 nan 0.000 0.451 127 L N 0.377 121.575 121.223 -0.043 0.000 2.012 127 L HA -0.249 4.091 4.340 0.000 0.000 0.210 127 L C 2.634 179.500 176.870 -0.006 0.000 1.073 127 L CA 1.858 56.681 54.840 -0.030 0.000 0.748 127 L CB -0.312 41.706 42.059 -0.069 0.000 0.891 127 L HN 0.373 nan 8.230 nan 0.000 0.431 128 H N 0.283 119.304 119.070 -0.081 0.000 2.267 128 H HA -0.230 4.326 4.556 0.000 0.000 0.297 128 H C 2.136 177.441 175.328 -0.037 0.000 1.080 128 H CA 2.177 58.192 56.048 -0.055 0.000 1.278 128 H CB -0.020 29.701 29.762 -0.069 0.000 1.365 128 H HN 0.306 nan 8.280 nan 0.000 0.489 129 K N -0.110 120.139 120.400 -0.252 0.000 2.089 129 K HA -0.222 4.098 4.320 0.000 0.000 0.210 129 K C 2.590 179.063 176.600 -0.213 0.000 1.048 129 K CA 1.945 58.071 56.287 -0.268 0.000 0.926 129 K CB -0.065 32.397 32.500 -0.063 0.000 0.714 129 K HN 0.136 nan 8.250 nan 0.000 0.448 130 R N 0.511 120.933 120.500 -0.130 0.000 2.153 130 R HA 0.035 4.375 4.340 0.000 0.000 0.218 130 R C 1.790 178.038 176.300 -0.086 0.000 1.072 130 R CA 1.095 57.144 56.100 -0.084 0.000 0.990 130 R CB 0.247 30.520 30.300 -0.046 0.000 0.889 130 R HN -0.012 nan 8.270 nan 0.000 0.452 131 R N 0.267 120.706 120.500 -0.102 0.000 2.254 131 R HA 0.183 4.524 4.340 0.000 0.000 0.193 131 R C 0.370 176.615 176.300 -0.092 0.000 0.929 131 R CA 0.126 56.188 56.100 -0.064 0.000 1.038 131 R CB 0.128 30.423 30.300 -0.009 0.000 1.009 131 R HN 0.127 nan 8.270 nan 0.000 0.512 132 K N 0.073 120.354 120.400 -0.198 0.000 2.020 132 K HA -0.248 4.072 4.320 0.000 0.000 0.142 132 K C 0.241 176.824 176.600 -0.028 0.000 1.458 132 K CA 1.584 57.757 56.287 -0.191 0.000 0.544 132 K CB -1.395 31.030 32.500 -0.124 0.000 0.566 132 K HN 0.300 nan 8.250 nan 0.000 0.927 133 A N 2.057 124.877 122.820 0.001 0.000 2.505 133 A HA 0.321 4.641 4.320 0.000 0.000 0.271 133 A C 0.660 178.262 177.584 0.030 0.000 1.112 133 A CA 0.286 52.338 52.037 0.025 0.000 0.781 133 A CB -0.674 18.323 19.000 -0.005 0.000 1.059 133 A HN 0.489 nan 8.150 nan 0.000 0.508 134 V N 1.999 121.953 119.914 0.066 0.000 3.133 134 V HA 0.617 4.737 4.120 0.000 0.000 0.305 134 V C 0.791 176.920 176.094 0.059 0.000 1.084 134 V CA -0.218 62.131 62.300 0.081 0.000 1.089 134 V CB 0.411 32.329 31.823 0.159 0.000 1.073 134 V HN 1.034 nan 8.190 nan 0.000 0.477 135 T N -0.866 113.717 114.554 0.047 0.000 2.856 135 T HA 0.178 4.528 4.350 0.000 0.000 0.306 135 T C 0.850 175.578 174.700 0.046 0.000 1.062 135 T CA 0.616 62.735 62.100 0.033 0.000 1.083 135 T CB 0.834 69.714 68.868 0.019 0.000 0.984 135 T HN 0.904 nan 8.240 nan 0.000 0.542 136 E N 1.340 121.564 120.200 0.041 0.000 2.038 136 E HA -0.091 4.259 4.350 0.000 0.000 0.195 136 E C -0.729 175.862 176.600 -0.016 0.000 1.000 136 E CA 1.153 57.586 56.400 0.054 0.000 0.803 136 E CB -1.055 28.670 29.700 0.042 0.000 0.750 136 E HN 0.580 nan 8.360 nan 0.000 0.448 137 P HA -0.190 nan 4.420 nan 0.000 0.216 137 P C 0.549 177.774 177.300 -0.125 0.000 1.150 137 P CA 1.513 64.546 63.100 -0.111 0.000 0.843 137 P CB -0.018 31.688 31.700 0.010 0.000 0.787 138 E N -0.637 119.507 120.200 -0.094 0.000 2.077 138 E HA -0.158 4.192 4.350 0.000 0.000 0.193 138 E C 2.112 178.665 176.600 -0.079 0.000 0.989 138 E CA 1.264 57.548 56.400 -0.192 0.000 0.800 138 E CB -0.541 29.113 29.700 -0.076 0.000 0.746 138 E HN 0.168 nan 8.360 nan 0.000 0.452 139 A N 1.366 124.258 122.820 0.119 0.000 1.898 139 A HA -0.171 4.149 4.320 0.000 0.000 0.216 139 A C 2.047 179.763 177.584 0.220 0.000 1.181 139 A CA 1.127 53.316 52.037 0.254 0.000 0.620 139 A CB -0.363 18.785 19.000 0.247 0.000 0.819 139 A HN 0.061 nan 8.150 nan 0.000 0.442 140 R N -1.987 118.535 120.500 0.036 0.000 2.096 140 R HA -0.223 4.117 4.340 0.000 0.000 0.240 140 R C 2.175 178.514 176.300 0.066 0.000 1.139 140 R CA 2.093 58.100 56.100 -0.156 0.000 0.952 140 R CB -0.588 29.449 30.300 -0.439 0.000 0.854 140 R HN 0.757 nan 8.270 nan 0.000 0.436 141 Y N 0.298 120.506 120.300 -0.154 0.000 2.163 141 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 141 Y C 1.861 177.721 175.900 -0.066 0.000 1.136 141 Y CA 1.526 59.514 58.100 -0.187 0.000 1.147 141 Y CB -0.282 37.949 38.460 -0.383 0.000 0.987 141 Y HN -0.110 nan 8.280 nan 0.000 0.509 142 F N -0.292 119.780 119.950 0.203 0.000 2.113 142 F HA -0.260 4.267 4.527 0.000 0.000 0.297 142 F C 2.325 178.133 175.800 0.012 0.000 1.103 142 F CA 1.238 59.291 58.000 0.089 0.000 1.248 142 F CB -0.998 38.094 39.000 0.154 0.000 0.999 142 F HN 0.120 nan 8.300 nan 0.000 0.475 143 M N -0.116 119.674 119.600 0.316 0.000 2.065 143 M HA -0.196 4.284 4.480 0.000 0.000 0.259 143 M C 2.303 178.722 176.300 0.198 0.000 1.069 143 M CA 1.435 56.918 55.300 0.305 0.000 1.110 143 M CB -1.440 31.462 32.600 0.502 0.000 1.328 143 M HN 0.105 nan 8.290 nan 0.000 0.405 144 R N 0.321 120.964 120.500 0.238 0.000 2.122 144 R HA -0.219 4.121 4.340 0.000 0.000 0.236 144 R C 2.215 178.373 176.300 -0.236 0.000 1.129 144 R CA 2.226 58.282 56.100 -0.074 0.000 0.925 144 R CB -0.348 29.916 30.300 -0.061 0.000 0.850 144 R HN 0.477 nan 8.270 nan 0.000 0.431 145 Q N -0.811 118.794 119.800 -0.326 0.000 2.152 145 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 145 Q C 2.102 177.843 176.000 -0.432 0.000 0.985 145 Q CA 2.268 57.750 55.803 -0.536 0.000 0.863 145 Q CB -0.134 28.312 28.738 -0.487 0.000 0.904 145 Q HN 0.512 nan 8.270 nan 0.000 0.422 146 T N 1.188 115.634 114.554 -0.180 0.000 2.777 146 T HA -0.086 4.264 4.350 0.000 0.000 0.266 146 T C 1.933 176.560 174.700 -0.122 0.000 1.040 146 T CA 0.903 62.943 62.100 -0.099 0.000 1.141 146 T CB -0.142 68.708 68.868 -0.029 0.000 0.868 146 T HN 0.184 nan 8.240 nan 0.000 0.444 147 I N 1.054 121.543 120.570 -0.136 0.000 2.252 147 I HA -0.189 3.981 4.170 0.000 0.000 0.245 147 I C 2.784 178.801 176.117 -0.166 0.000 1.102 147 I CA 1.259 62.468 61.300 -0.152 0.000 1.385 147 I CB -0.396 37.495 38.000 -0.181 0.000 1.064 147 I HN 0.259 nan 8.210 nan 0.000 0.414 148 Q N 0.427 120.102 119.800 -0.207 0.000 2.135 148 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 148 Q C 2.340 178.317 176.000 -0.037 0.000 0.981 148 Q CA 1.641 57.350 55.803 -0.156 0.000 0.856 148 Q CB -0.461 28.127 28.738 -0.250 0.000 0.902 148 Q HN 0.675 nan 8.270 nan 0.000 0.425 149 G N 0.110 108.883 108.800 -0.045 0.000 2.404 149 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 149 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 149 G C 1.488 176.439 174.900 0.085 0.000 1.174 149 G CA 0.734 45.891 45.100 0.096 0.000 0.780 149 G HN 0.222 nan 8.290 nan 0.000 0.537 150 V N 0.673 120.560 119.914 -0.044 0.000 2.469 150 V HA -0.253 3.868 4.120 0.000 0.000 0.251 150 V C 2.739 178.660 176.094 -0.289 0.000 1.064 150 V CA 2.332 64.523 62.300 -0.181 0.000 1.066 150 V CB -0.397 31.270 31.823 -0.261 0.000 0.667 150 V HN 0.538 nan 8.190 nan 0.000 0.461 151 Q N -0.616 119.089 119.800 -0.159 0.000 1.993 151 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 151 Q C 2.270 178.268 176.000 -0.003 0.000 0.984 151 Q CA 2.378 58.115 55.803 -0.109 0.000 0.837 151 Q CB -0.448 28.249 28.738 -0.068 0.000 0.902 151 Q HN 0.697 nan 8.270 nan 0.000 0.423 152 Y N 1.018 121.299 120.300 -0.032 0.000 2.096 152 Y HA -0.351 4.199 4.550 0.000 0.000 0.278 152 Y C 1.770 177.693 175.900 0.038 0.000 1.192 152 Y CA 2.228 60.335 58.100 0.013 0.000 1.143 152 Y CB -0.358 38.128 38.460 0.043 0.000 0.963 152 Y HN 0.172 nan 8.280 nan 0.000 0.505 153 L N -0.966 120.362 121.223 0.176 0.000 1.970 153 L HA -0.311 4.029 4.340 0.000 0.000 0.212 153 L C 2.530 179.494 176.870 0.156 0.000 1.071 153 L CA 2.054 57.002 54.840 0.180 0.000 0.751 153 L CB -1.035 41.218 42.059 0.324 0.000 0.889 153 L HN 0.385 nan 8.230 nan 0.000 0.432 154 H N -0.595 118.428 119.070 -0.078 0.000 2.387 154 H HA -0.120 4.436 4.556 0.000 0.000 0.299 154 H C 2.092 177.234 175.328 -0.311 0.000 1.090 154 H CA 0.966 56.814 56.048 -0.333 0.000 1.332 154 H CB 0.108 29.499 29.762 -0.619 0.000 1.386 154 H HN 0.361 nan 8.280 nan 0.000 0.516 155 N N 1.000 119.640 118.700 -0.101 0.000 2.120 155 N HA -0.122 4.618 4.740 0.000 0.000 0.188 155 N C 0.943 176.373 175.510 -0.133 0.000 1.024 155 N CA 1.052 54.028 53.050 -0.124 0.000 0.852 155 N CB -0.300 38.111 38.487 -0.128 0.000 1.003 155 N HN 0.312 nan 8.380 nan 0.000 0.424 156 N N -0.046 118.529 118.700 -0.208 0.000 2.362 156 N HA 0.060 4.800 4.740 0.000 0.000 0.211 156 N C -0.559 174.922 175.510 -0.048 0.000 1.170 156 N CA -0.042 52.889 53.050 -0.198 0.000 0.828 156 N CB 0.288 38.534 38.487 -0.402 0.000 1.034 156 N HN -0.109 nan 8.380 nan 0.000 0.475 157 R N -1.281 119.254 120.500 0.058 0.000 3.416 157 R HA -0.107 4.233 4.340 0.000 0.000 0.263 157 R C -0.578 175.833 176.300 0.185 0.000 1.053 157 R CA 0.547 56.765 56.100 0.197 0.000 0.705 157 R CB -3.164 27.204 30.300 0.114 0.000 1.124 157 R HN 0.086 nan 8.270 nan 0.000 0.444 158 V N 0.600 120.650 119.914 0.227 0.000 2.459 158 V HA 0.647 4.767 4.120 0.000 0.000 0.295 158 V C 0.713 177.047 176.094 0.399 0.000 1.029 158 V CA -0.874 61.565 62.300 0.232 0.000 0.874 158 V CB 2.112 34.038 31.823 0.172 0.000 0.985 158 V HN 0.394 nan 8.190 nan 0.000 0.438 159 I N 3.316 124.075 120.570 0.314 0.000 2.493 159 I HA 0.421 4.591 4.170 0.000 0.000 0.298 159 I C 1.095 177.409 176.117 0.327 0.000 0.998 159 I CA -0.664 60.853 61.300 0.362 0.000 1.137 159 I CB 1.664 39.786 38.000 0.203 0.000 1.310 159 I HN 0.676 nan 8.210 nan 0.000 0.445 160 H N 5.452 124.687 119.070 0.274 0.000 2.399 160 H HA 0.119 4.675 4.556 0.000 0.000 0.300 160 H C 1.119 176.510 175.328 0.104 0.000 1.048 160 H CA 1.330 57.475 56.048 0.162 0.000 1.370 160 H CB 0.522 30.324 29.762 0.067 0.000 1.428 160 H HN 0.617 nan 8.280 nan 0.000 0.534 161 R N -0.708 119.954 120.500 0.271 0.000 4.002 161 R HA -0.211 4.129 4.340 0.000 0.000 0.443 161 R C -0.356 176.027 176.300 0.139 0.000 0.770 161 R CA 1.675 57.862 56.100 0.144 0.000 1.648 161 R CB -1.372 28.971 30.300 0.070 0.000 2.287 161 R HN 0.308 nan 8.270 nan 0.000 0.454 162 D N 0.657 121.218 120.400 0.268 0.000 2.513 162 D HA 0.317 4.957 4.640 0.000 0.000 0.295 162 D C -1.034 175.399 176.300 0.222 0.000 1.202 162 D CA -0.189 53.938 54.000 0.212 0.000 0.849 162 D CB 0.321 41.209 40.800 0.148 0.000 1.116 162 D HN 0.102 nan 8.370 nan 0.000 0.502 163 L N 3.434 124.672 121.223 0.026 0.000 2.262 163 L HA 0.425 4.765 4.340 0.000 0.000 0.288 163 L C 0.330 177.127 176.870 -0.122 0.000 1.035 163 L CA -0.410 54.303 54.840 -0.211 0.000 0.820 163 L CB 0.679 42.598 42.059 -0.234 0.000 1.204 163 L HN 0.151 nan 8.230 nan 0.000 0.424 164 K N 2.724 123.035 120.400 -0.147 0.000 2.482 164 K HA 0.460 4.780 4.320 0.000 0.000 0.257 164 K C 0.458 176.948 176.600 -0.184 0.000 0.969 164 K CA -0.950 55.257 56.287 -0.133 0.000 0.842 164 K CB 1.946 34.390 32.500 -0.093 0.000 1.359 164 K HN 0.256 nan 8.250 nan 0.000 0.441 165 L N 1.123 122.234 121.223 -0.187 0.000 2.197 165 L HA -0.201 4.139 4.340 0.000 0.000 0.215 165 L C 2.213 178.921 176.870 -0.270 0.000 1.095 165 L CA 2.022 56.731 54.840 -0.219 0.000 0.764 165 L CB -0.674 41.259 42.059 -0.209 0.000 0.897 165 L HN 1.083 nan 8.230 nan 0.000 0.436 166 G N -0.556 108.088 108.800 -0.259 0.000 2.443 166 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 166 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 166 G C 1.337 175.894 174.900 -0.571 0.000 1.131 166 G CA 0.387 45.276 45.100 -0.351 0.000 0.775 166 G HN 0.362 nan 8.290 nan 0.000 0.547 167 N N 0.256 118.731 118.700 -0.375 0.000 2.467 167 N HA 0.065 4.805 4.740 0.000 0.000 0.184 167 N C 0.543 175.904 175.510 -0.248 0.000 1.106 167 N CA 0.196 53.084 53.050 -0.270 0.000 0.892 167 N CB 0.229 38.622 38.487 -0.156 0.000 0.969 167 N HN 0.261 nan 8.380 nan 0.000 0.454 168 L N 1.499 122.518 121.223 -0.339 0.000 2.475 168 L HA 0.354 4.694 4.340 0.000 0.000 0.253 168 L C -0.334 176.427 176.870 -0.183 0.000 1.137 168 L CA -0.473 54.261 54.840 -0.177 0.000 1.058 168 L CB -0.556 41.396 42.059 -0.179 0.000 1.382 168 L HN -0.172 nan 8.230 nan 0.000 0.416 169 F N 1.959 121.900 119.950 -0.016 0.000 2.440 169 F HA 0.356 4.883 4.527 0.000 0.000 0.323 169 F C 0.405 176.221 175.800 0.027 0.000 1.192 169 F CA -0.183 57.819 58.000 0.004 0.000 1.252 169 F CB 0.671 39.690 39.000 0.031 0.000 1.214 169 F HN 0.153 nan 8.300 nan 0.000 0.578 170 L N 2.329 123.688 121.223 0.227 0.000 2.409 170 L HA 0.349 4.689 4.340 0.000 0.000 0.272 170 L C -0.441 176.520 176.870 0.151 0.000 0.980 170 L CA -1.021 53.922 54.840 0.171 0.000 0.826 170 L CB 1.586 43.719 42.059 0.123 0.000 1.268 170 L HN 0.640 nan 8.230 nan 0.000 0.407 171 N N 0.769 119.552 118.700 0.138 0.000 2.405 171 N HA 0.122 4.862 4.740 0.000 0.000 0.269 171 N C 0.098 175.659 175.510 0.084 0.000 1.249 171 N CA -0.629 52.477 53.050 0.093 0.000 0.974 171 N CB 0.618 39.149 38.487 0.072 0.000 1.204 171 N HN 0.481 nan 8.380 nan 0.000 0.565 172 D N -1.039 119.394 120.400 0.054 0.000 2.392 172 D HA -0.090 4.550 4.640 0.000 0.000 0.228 172 D C -0.283 176.048 176.300 0.052 0.000 1.003 172 D CA 0.817 54.844 54.000 0.045 0.000 0.917 172 D CB 0.027 40.841 40.800 0.023 0.000 0.890 172 D HN 0.504 nan 8.370 nan 0.000 0.532 173 D N -0.012 120.430 120.400 0.070 0.000 2.369 173 D HA 0.040 4.680 4.640 0.000 0.000 0.211 173 D C 1.093 177.468 176.300 0.125 0.000 1.077 173 D CA -0.064 53.984 54.000 0.080 0.000 0.842 173 D CB 0.422 41.267 40.800 0.075 0.000 0.947 173 D HN -0.072 nan 8.370 nan 0.000 0.509 174 M N 0.361 120.051 119.600 0.150 0.000 2.856 174 M HA -0.182 4.298 4.480 0.000 0.000 0.189 174 M C -0.932 175.592 176.300 0.373 0.000 0.612 174 M CA 0.667 56.107 55.300 0.232 0.000 0.673 174 M CB -2.028 30.670 32.600 0.164 0.000 2.440 174 M HN -0.027 nan 8.290 nan 0.000 0.437 175 D N 1.048 121.622 120.400 0.291 0.000 2.348 175 D HA 0.373 5.013 4.640 0.000 0.000 0.253 175 D C 0.299 176.768 176.300 0.282 0.000 1.161 175 D CA -0.109 54.070 54.000 0.298 0.000 0.876 175 D CB 1.387 42.307 40.800 0.200 0.000 1.160 175 D HN 0.020 nan 8.370 nan 0.000 0.459 176 V N 4.134 124.226 119.914 0.296 0.000 2.521 176 V HA 0.043 4.163 4.120 0.000 0.000 0.286 176 V C 0.636 176.880 176.094 0.250 0.000 1.034 176 V CA 0.245 62.684 62.300 0.233 0.000 1.045 176 V CB 0.322 32.249 31.823 0.172 0.000 0.974 176 V HN 0.313 nan 8.190 nan 0.000 0.480 177 K N 5.833 126.370 120.400 0.229 0.000 2.545 177 K HA 0.541 4.861 4.320 0.000 0.000 0.252 177 K C -0.976 175.786 176.600 0.270 0.000 0.948 177 K CA -0.646 55.779 56.287 0.231 0.000 0.827 177 K CB 2.365 34.978 32.500 0.187 0.000 1.128 177 K HN 0.479 nan 8.250 nan 0.000 0.429 178 I N 2.123 122.822 120.570 0.216 0.000 2.556 178 I HA 0.165 4.335 4.170 0.000 0.000 0.284 178 I C 0.901 177.151 176.117 0.223 0.000 1.114 178 I CA 0.264 61.661 61.300 0.162 0.000 1.418 178 I CB 0.806 38.846 38.000 0.067 0.000 1.394 178 I HN 0.744 nan 8.210 nan 0.000 0.552 179 G N 2.920 111.875 108.800 0.258 0.000 3.086 179 G HA2 0.371 4.331 3.960 0.000 0.000 0.282 179 G HA3 0.371 4.331 3.960 0.000 0.000 0.282 179 G C -0.837 174.142 174.900 0.131 0.000 1.343 179 G CA -0.413 44.849 45.100 0.270 0.000 0.895 179 G HN 0.590 nan 8.290 nan 0.000 0.557 180 D N -1.500 119.051 120.400 0.251 0.000 3.082 180 D HA -0.174 4.466 4.640 0.000 0.000 0.234 180 D C -0.150 176.108 176.300 -0.071 0.000 1.159 180 D CA 0.289 54.401 54.000 0.186 0.000 0.875 180 D CB -1.118 39.816 40.800 0.223 0.000 0.946 180 D HN 0.258 nan 8.370 nan 0.000 0.411 181 F N -0.062 119.911 119.950 0.038 0.000 2.696 181 F HA 0.317 4.844 4.527 0.000 0.000 0.296 181 F C 2.313 178.054 175.800 -0.099 0.000 1.181 181 F CA 0.229 58.123 58.000 -0.176 0.000 1.411 181 F CB 0.382 39.316 39.000 -0.111 0.000 1.014 181 F HN 0.348 nan 8.300 nan 0.000 0.512 182 G N -0.196 108.645 108.800 0.068 0.000 2.535 182 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 182 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 182 G C 1.146 176.064 174.900 0.031 0.000 1.122 182 G CA 0.543 45.681 45.100 0.064 0.000 0.769 182 G HN 0.448 nan 8.290 nan 0.000 0.549 183 L N 0.167 121.386 121.223 -0.005 0.000 3.267 183 L HA 0.437 4.777 4.340 0.000 0.000 0.289 183 L C 0.906 177.778 176.870 0.003 0.000 1.260 183 L CA -0.619 54.226 54.840 0.007 0.000 1.034 183 L CB 0.727 42.798 42.059 0.020 0.000 1.413 183 L HN 0.148 nan 8.230 nan 0.000 0.594 184 A N -0.036 122.786 122.820 0.002 0.000 2.340 184 A HA 0.626 4.946 4.320 0.000 0.000 0.268 184 A C 0.008 177.630 177.584 0.064 0.000 1.100 184 A CA 0.109 52.183 52.037 0.062 0.000 0.803 184 A CB 0.906 20.027 19.000 0.202 0.000 1.043 184 A HN 0.070 nan 8.150 nan 0.000 0.488 185 T N 1.077 115.675 114.554 0.073 0.000 2.952 185 T HA 0.461 4.811 4.350 0.000 0.000 0.305 185 T C -0.687 174.031 174.700 0.030 0.000 1.064 185 T CA -0.624 61.498 62.100 0.037 0.000 1.008 185 T CB 0.826 69.711 68.868 0.029 0.000 1.078 185 T HN 0.731 nan 8.240 nan 0.000 0.459 186 K N 3.086 123.486 120.400 0.001 0.000 2.098 186 K HA 0.701 5.021 4.320 0.000 0.000 0.258 186 K C 0.018 176.599 176.600 -0.031 0.000 0.973 186 K CA -0.819 55.465 56.287 -0.005 0.000 0.898 186 K CB 0.733 33.221 32.500 -0.020 0.000 1.057 186 K HN 0.611 nan 8.250 nan 0.000 0.447 215 S N 0.480 116.172 115.700 -0.014 0.000 3.881 215 S HA 0.287 4.757 4.470 0.000 0.000 0.189 215 S C 0.093 174.600 174.600 -0.156 0.000 1.135 215 S CA -0.175 57.903 58.200 -0.205 0.000 1.435 215 S CB -0.138 62.863 63.200 -0.331 0.000 1.506 215 S HN 0.344 nan 8.310 nan 0.000 0.814 216 F N 3.306 123.214 119.950 -0.070 0.000 2.367 216 F HA 0.233 4.760 4.527 0.000 0.000 0.298 216 F C 2.341 178.163 175.800 0.037 0.000 1.094 216 F CA 0.917 58.811 58.000 -0.176 0.000 1.409 216 F CB -0.366 38.438 39.000 -0.327 0.000 1.064 216 F HN 0.469 nan 8.300 nan 0.000 0.528 217 E N 0.941 121.283 120.200 0.235 0.000 2.333 217 E HA -0.125 4.225 4.350 0.000 0.000 0.198 217 E C 2.105 178.839 176.600 0.222 0.000 1.007 217 E CA 1.493 58.025 56.400 0.221 0.000 0.845 217 E CB -1.276 28.524 29.700 0.167 0.000 0.766 217 E HN 0.429 nan 8.360 nan 0.000 0.507 218 V N -0.310 119.712 119.914 0.180 0.000 2.515 218 V HA -0.193 3.927 4.120 0.000 0.000 0.250 218 V C 1.629 177.872 176.094 0.248 0.000 1.058 218 V CA 1.943 64.325 62.300 0.138 0.000 1.064 218 V CB -0.446 31.385 31.823 0.014 0.000 0.675 218 V HN -0.116 nan 8.190 nan 0.000 0.461 219 D N 0.857 121.433 120.400 0.292 0.000 2.123 219 D HA -0.017 4.623 4.640 0.000 0.000 0.200 219 D C 2.151 178.588 176.300 0.228 0.000 0.976 219 D CA 1.346 55.518 54.000 0.287 0.000 0.831 219 D CB -0.172 40.881 40.800 0.422 0.000 0.974 219 D HN 0.407 nan 8.370 nan 0.000 0.469 220 I N 0.384 121.109 120.570 0.259 0.000 2.454 220 I HA -0.197 3.973 4.170 0.000 0.000 0.254 220 I C 2.255 178.481 176.117 0.183 0.000 1.156 220 I CA 0.626 62.038 61.300 0.187 0.000 1.433 220 I CB -0.989 37.127 38.000 0.193 0.000 1.082 220 I HN 0.303 nan 8.210 nan 0.000 0.432 221 W N 2.258 123.588 121.300 0.050 0.000 2.407 221 W HA -0.146 4.514 4.660 0.000 0.000 0.305 221 W C 2.394 178.908 176.519 -0.009 0.000 1.196 221 W CA 1.387 58.741 57.345 0.015 0.000 1.311 221 W CB -0.448 29.010 29.460 -0.003 0.000 1.135 221 W HN 0.040 nan 8.180 nan 0.000 0.514 222 S N 1.669 117.509 115.700 0.233 0.000 2.383 222 S HA -0.185 4.285 4.470 0.000 0.000 0.229 222 S C 1.953 176.511 174.600 -0.071 0.000 1.030 222 S CA 1.765 60.012 58.200 0.079 0.000 1.002 222 S CB -0.605 62.663 63.200 0.114 0.000 0.829 222 S HN 0.263 nan 8.310 nan 0.000 0.467 223 L N 0.815 122.013 121.223 -0.041 0.000 2.217 223 L HA 0.006 4.346 4.340 0.000 0.000 0.211 223 L C 2.686 179.494 176.870 -0.103 0.000 1.107 223 L CA 0.929 55.733 54.840 -0.060 0.000 0.783 223 L CB -0.978 41.069 42.059 -0.020 0.000 0.919 223 L HN 0.382 nan 8.230 nan 0.000 0.442 224 G N -0.416 108.287 108.800 -0.162 0.000 2.421 224 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 224 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 224 G C 1.626 176.356 174.900 -0.283 0.000 1.171 224 G CA 0.972 45.929 45.100 -0.239 0.000 0.775 224 G HN 0.398 nan 8.290 nan 0.000 0.543 225 C N 0.528 119.599 119.300 -0.382 0.000 2.398 225 C HA -0.060 4.400 4.460 0.000 0.000 0.276 225 C C 2.836 177.726 174.990 -0.168 0.000 1.222 225 C CA 0.695 59.519 59.018 -0.323 0.000 1.746 225 C CB -1.165 26.400 27.740 -0.291 0.000 2.039 225 C HN 0.479 nan 8.230 nan 0.000 0.470 226 I N 0.452 120.933 120.570 -0.149 0.000 2.099 226 I HA -0.235 3.935 4.170 0.000 0.000 0.239 226 I C 2.514 178.584 176.117 -0.080 0.000 1.066 226 I CA 1.491 62.722 61.300 -0.115 0.000 1.324 226 I CB -0.632 37.306 38.000 -0.104 0.000 1.037 226 I HN 0.269 nan 8.210 nan 0.000 0.401 227 L N -0.099 121.076 121.223 -0.081 0.000 2.127 227 L HA -0.262 4.078 4.340 0.000 0.000 0.211 227 L C 2.366 179.166 176.870 -0.117 0.000 1.089 227 L CA 1.781 56.560 54.840 -0.102 0.000 0.757 227 L CB -0.851 41.106 42.059 -0.169 0.000 0.899 227 L HN 0.231 nan 8.230 nan 0.000 0.434 228 Y N 0.056 120.219 120.300 -0.229 0.000 2.070 228 Y HA -0.281 4.269 4.550 0.000 0.000 0.279 228 Y C 2.487 178.287 175.900 -0.167 0.000 1.134 228 Y CA 2.591 60.556 58.100 -0.226 0.000 1.113 228 Y CB -0.600 37.674 38.460 -0.310 0.000 0.981 228 Y HN 0.202 nan 8.280 nan 0.000 0.487 229 T N 1.447 116.051 114.554 0.082 0.000 2.699 229 T HA -0.243 4.107 4.350 0.000 0.000 0.268 229 T C 1.965 176.649 174.700 -0.027 0.000 1.036 229 T CA 1.887 63.979 62.100 -0.014 0.000 1.147 229 T CB -0.628 68.126 68.868 -0.190 0.000 0.862 229 T HN 0.299 nan 8.240 nan 0.000 0.446 230 L N 0.003 121.209 121.223 -0.028 0.000 2.027 230 L HA -0.010 4.330 4.340 0.000 0.000 0.206 230 L C 2.531 179.417 176.870 0.026 0.000 1.074 230 L CA 1.217 56.081 54.840 0.039 0.000 0.745 230 L CB -0.481 41.621 42.059 0.071 0.000 0.898 230 L HN 0.236 nan 8.230 nan 0.000 0.433 231 L N -1.357 119.834 121.223 -0.054 0.000 2.131 231 L HA -0.105 4.235 4.340 0.000 0.000 0.206 231 L C 2.279 179.071 176.870 -0.130 0.000 1.087 231 L CA 0.518 55.307 54.840 -0.085 0.000 0.767 231 L CB -0.165 41.806 42.059 -0.146 0.000 0.917 231 L HN 0.065 nan 8.230 nan 0.000 0.441 232 V N -0.847 118.931 119.914 -0.228 0.000 2.725 232 V HA 0.149 4.269 4.120 0.000 0.000 0.247 232 V C 1.748 177.800 176.094 -0.070 0.000 1.058 232 V CA 1.276 63.425 62.300 -0.251 0.000 1.080 232 V CB 0.048 31.503 31.823 -0.613 0.000 0.713 232 V HN 0.659 nan 8.190 nan 0.000 0.465 233 G N 1.138 109.947 108.800 0.016 0.000 2.195 233 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 233 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 233 G C 0.317 175.355 174.900 0.230 0.000 0.984 233 G CA 0.512 45.687 45.100 0.124 0.000 0.633 233 G HN 0.893 nan 8.290 nan 0.000 0.525 234 K N -0.783 119.714 120.400 0.161 0.000 2.426 234 K HA 0.813 5.133 4.320 0.000 0.000 0.251 234 K C -3.383 173.305 176.600 0.146 0.000 0.941 234 K CA -1.791 54.597 56.287 0.169 0.000 0.808 234 K CB 1.959 34.535 32.500 0.127 0.000 1.265 234 K HN 0.107 nan 8.250 nan 0.000 0.432 235 P HA 0.225 nan 4.420 nan 0.000 0.271 235 P C -1.846 175.340 177.300 -0.191 0.000 1.216 235 P CA -1.579 61.482 63.100 -0.065 0.000 0.776 235 P CB 0.354 32.009 31.700 -0.075 0.000 0.881 236 P HA -0.066 nan 4.420 nan 0.000 0.221 236 P C 0.246 176.965 177.300 -0.968 0.000 1.150 236 P CA 1.572 63.929 63.100 -1.239 0.000 0.800 236 P CB -0.016 30.443 31.700 -2.069 0.000 0.787 237 F N -1.062 118.758 119.950 -0.217 0.000 2.724 237 F HA 0.300 4.827 4.527 0.000 0.000 0.310 237 F C 0.830 176.594 175.800 -0.060 0.000 1.107 237 F CA -0.904 57.036 58.000 -0.100 0.000 1.218 237 F CB -0.320 38.640 39.000 -0.067 0.000 1.042 237 F HN -0.188 nan 8.300 nan 0.000 0.540 238 E N 1.719 121.946 120.200 0.045 0.000 2.366 238 E HA 0.353 4.703 4.350 0.000 0.000 0.266 238 E C -0.351 176.279 176.600 0.050 0.000 1.015 238 E CA 0.564 56.989 56.400 0.042 0.000 0.906 238 E CB 0.480 30.192 29.700 0.020 0.000 0.979 238 E HN 0.168 nan 8.360 nan 0.000 0.443 239 T N 2.580 117.168 114.554 0.056 0.000 2.843 239 T HA 0.219 4.569 4.350 0.000 0.000 0.302 239 T C 0.701 175.431 174.700 0.050 0.000 1.232 239 T CA -0.522 61.610 62.100 0.053 0.000 1.009 239 T CB 1.418 70.324 68.868 0.063 0.000 1.254 239 T HN 0.272 nan 8.240 nan 0.000 0.504 240 S N -0.038 115.688 115.700 0.044 0.000 2.368 240 S HA -0.037 4.433 4.470 0.000 0.000 0.224 240 S C 1.212 175.840 174.600 0.048 0.000 1.029 240 S CA 0.433 58.657 58.200 0.041 0.000 0.988 240 S CB -0.078 63.142 63.200 0.034 0.000 0.838 240 S HN 0.802 nan 8.310 nan 0.000 0.462 241 C N 2.902 122.234 119.300 0.052 0.000 2.566 241 C HA 0.316 4.776 4.460 0.000 0.000 0.393 241 C C 1.779 176.819 174.990 0.084 0.000 1.309 241 C CA -0.805 58.249 59.018 0.059 0.000 1.801 241 C CB -0.618 27.154 27.740 0.052 0.000 2.493 241 C HN 0.505 nan 8.230 nan 0.000 0.575 242 L N 5.331 126.611 121.223 0.096 0.000 2.093 242 L HA -0.045 4.295 4.340 0.000 0.000 0.208 242 L C 2.503 179.514 176.870 0.235 0.000 1.085 242 L CA 1.875 56.811 54.840 0.160 0.000 0.755 242 L CB -0.703 41.443 42.059 0.145 0.000 0.904 242 L HN 0.824 nan 8.230 nan 0.000 0.435 243 K N -0.665 119.814 120.400 0.131 0.000 2.097 243 K HA -0.268 4.052 4.320 0.000 0.000 0.206 243 K C 2.095 178.780 176.600 0.142 0.000 1.049 243 K CA 1.648 57.998 56.287 0.106 0.000 0.933 243 K CB -0.051 32.471 32.500 0.036 0.000 0.717 243 K HN 0.327 nan 8.250 nan 0.000 0.442 244 E N 0.211 120.478 120.200 0.113 0.000 2.077 244 E HA -0.133 4.217 4.350 0.000 0.000 0.193 244 E C 1.609 178.277 176.600 0.115 0.000 0.989 244 E CA 2.115 58.574 56.400 0.099 0.000 0.800 244 E CB -0.362 29.384 29.700 0.078 0.000 0.746 244 E HN 0.277 nan 8.360 nan 0.000 0.452 245 T N -0.278 114.348 114.554 0.120 0.000 2.684 245 T HA -0.185 4.165 4.350 0.000 0.000 0.267 245 T C 1.462 176.164 174.700 0.003 0.000 1.036 245 T CA 1.701 63.843 62.100 0.070 0.000 1.148 245 T CB -0.644 68.234 68.868 0.017 0.000 0.863 245 T HN 0.264 nan 8.240 nan 0.000 0.436 246 Y N 0.751 121.046 120.300 -0.008 0.000 2.333 246 Y HA 0.023 4.573 4.550 0.000 0.000 0.290 246 Y C 2.136 178.004 175.900 -0.053 0.000 1.144 246 Y CA 0.574 58.644 58.100 -0.049 0.000 1.228 246 Y CB -0.521 37.913 38.460 -0.043 0.000 0.985 246 Y HN 0.230 nan 8.280 nan 0.000 0.542 247 I N -0.926 119.720 120.570 0.126 0.000 2.277 247 I HA -0.229 3.941 4.170 0.000 0.000 0.243 247 I C 2.406 178.555 176.117 0.054 0.000 1.094 247 I CA 0.823 62.166 61.300 0.072 0.000 1.393 247 I CB -0.322 37.720 38.000 0.068 0.000 1.078 247 I HN 0.035 nan 8.210 nan 0.000 0.417 248 R N 0.825 121.375 120.500 0.084 0.000 2.103 248 R HA -0.169 4.171 4.340 0.000 0.000 0.242 248 R C 2.252 178.592 176.300 0.067 0.000 1.142 248 R CA 1.628 57.821 56.100 0.156 0.000 0.960 248 R CB -0.682 29.785 30.300 0.278 0.000 0.858 248 R HN 0.410 nan 8.270 nan 0.000 0.439 249 I N 0.710 121.171 120.570 -0.182 0.000 2.163 249 I HA -0.280 3.890 4.170 0.000 0.000 0.240 249 I C 2.552 178.540 176.117 -0.215 0.000 1.081 249 I CA 1.344 62.375 61.300 -0.449 0.000 1.353 249 I CB -0.284 37.416 38.000 -0.500 0.000 1.054 249 I HN 0.115 nan 8.210 nan 0.000 0.407 250 K N 0.896 121.218 120.400 -0.129 0.000 2.001 250 K HA -0.188 4.132 4.320 0.000 0.000 0.214 250 K C 1.831 178.411 176.600 -0.033 0.000 1.050 250 K CA 1.361 57.598 56.287 -0.083 0.000 0.934 250 K CB -0.124 32.355 32.500 -0.036 0.000 0.718 250 K HN 0.150 nan 8.250 nan 0.000 0.443 251 K N 0.883 121.288 120.400 0.008 0.000 2.555 251 K HA -0.059 4.261 4.320 0.000 0.000 0.193 251 K C 0.213 176.855 176.600 0.071 0.000 1.032 251 K CA 0.110 56.416 56.287 0.032 0.000 1.004 251 K CB -0.679 31.844 32.500 0.039 0.000 0.804 251 K HN 0.337 nan 8.250 nan 0.000 0.496 252 N N 2.146 120.914 118.700 0.114 0.000 2.714 252 N HA -0.172 4.568 4.740 0.000 0.000 0.253 252 N C -1.297 174.407 175.510 0.322 0.000 1.024 252 N CA 0.330 53.540 53.050 0.267 0.000 0.726 252 N CB -0.496 38.117 38.487 0.210 0.000 0.908 252 N HN 0.373 nan 8.380 nan 0.000 0.542 253 E N 1.425 121.852 120.200 0.379 0.000 2.014 253 E HA 0.203 4.553 4.350 0.000 0.000 0.275 253 E C -0.783 176.020 176.600 0.338 0.000 0.997 253 E CA -0.333 56.220 56.400 0.256 0.000 0.804 253 E CB 0.424 30.228 29.700 0.172 0.000 1.090 253 E HN 0.419 nan 8.360 nan 0.000 0.401 254 Y N -0.903 119.413 120.300 0.027 0.000 2.581 254 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 254 Y C -1.104 174.726 175.900 -0.117 0.000 1.108 254 Y CA -1.274 56.687 58.100 -0.231 0.000 1.033 254 Y CB 1.212 39.288 38.460 -0.641 0.000 1.318 254 Y HN 0.146 nan 8.280 nan 0.000 0.459 255 S N 1.461 117.170 115.700 0.015 0.000 2.779 255 S HA 0.591 5.061 4.470 0.000 0.000 0.293 255 S C -1.226 173.489 174.600 0.191 0.000 1.150 255 S CA -0.813 57.398 58.200 0.019 0.000 1.057 255 S CB 0.832 64.019 63.200 -0.023 0.000 1.021 255 S HN 0.736 nan 8.310 nan 0.000 0.485 256 V N 3.967 124.029 119.914 0.246 0.000 2.521 256 V HA 0.255 4.375 4.120 0.000 0.000 0.286 256 V C -1.863 174.249 176.094 0.030 0.000 1.034 256 V CA -1.172 61.250 62.300 0.204 0.000 1.045 256 V CB -0.368 31.558 31.823 0.170 0.000 0.974 256 V HN 0.696 nan 8.190 nan 0.000 0.480 257 P HA 0.128 nan 4.420 nan 0.000 0.268 257 P C 0.813 178.010 177.300 -0.172 0.000 1.208 257 P CA -0.365 62.675 63.100 -0.100 0.000 0.777 257 P CB 0.388 32.070 31.700 -0.030 0.000 0.875 258 R N 1.160 121.469 120.500 -0.318 0.000 2.280 258 R HA -0.076 4.264 4.340 0.000 0.000 0.207 258 R C 0.852 177.013 176.300 -0.232 0.000 1.043 258 R CA 1.161 57.102 56.100 -0.265 0.000 1.006 258 R CB -0.849 29.297 30.300 -0.256 0.000 0.885 258 R HN 0.596 nan 8.270 nan 0.000 0.467 259 H N 0.730 119.779 119.070 -0.035 0.000 2.495 259 H HA 0.129 4.685 4.556 0.000 0.000 0.287 259 H C 0.424 175.725 175.328 -0.044 0.000 1.033 259 H CA -0.148 55.878 56.048 -0.036 0.000 1.307 259 H CB 0.190 29.929 29.762 -0.039 0.000 1.401 259 H HN 0.049 nan 8.280 nan 0.000 0.555 260 I N 1.793 122.373 120.570 0.017 0.000 2.575 260 I HA -0.063 4.107 4.170 0.000 0.000 0.285 260 I C 0.850 176.957 176.117 -0.017 0.000 1.085 260 I CA -0.546 60.737 61.300 -0.027 0.000 1.403 260 I CB 0.056 37.993 38.000 -0.105 0.000 1.409 260 I HN 0.325 nan 8.210 nan 0.000 0.557 261 N N 7.648 126.348 118.700 -0.000 0.000 2.357 261 N HA -0.032 4.708 4.740 0.000 0.000 0.257 261 N C -1.757 173.756 175.510 0.006 0.000 1.250 261 N CA -0.751 52.310 53.050 0.018 0.000 0.862 261 N CB 1.285 39.804 38.487 0.054 0.000 1.066 261 N HN 0.288 nan 8.380 nan 0.000 0.468 262 P HA -0.164 nan 4.420 nan 0.000 0.214 262 P C 1.486 178.796 177.300 0.016 0.000 1.163 262 P CA 0.950 64.055 63.100 0.008 0.000 0.889 262 P CB 0.234 31.941 31.700 0.012 0.000 0.790 263 V N -0.291 119.645 119.914 0.037 0.000 2.407 263 V HA -0.263 3.857 4.120 0.000 0.000 0.248 263 V C 2.405 178.529 176.094 0.049 0.000 1.055 263 V CA 2.154 64.490 62.300 0.060 0.000 1.049 263 V CB -1.689 30.188 31.823 0.090 0.000 0.662 263 V HN 0.115 nan 8.190 nan 0.000 0.455 264 A N 0.840 123.676 122.820 0.027 0.000 1.832 264 A HA -0.208 4.112 4.320 0.000 0.000 0.214 264 A C 2.603 180.079 177.584 -0.181 0.000 1.200 264 A CA 2.341 54.282 52.037 -0.161 0.000 0.610 264 A CB -1.084 17.834 19.000 -0.136 0.000 0.842 264 A HN 0.661 nan 8.150 nan 0.000 0.444 265 S N 0.617 116.258 115.700 -0.099 0.000 2.374 265 S HA -0.156 4.314 4.470 0.000 0.000 0.227 265 S C 2.126 176.718 174.600 -0.014 0.000 1.037 265 S CA 1.971 60.139 58.200 -0.055 0.000 1.024 265 S CB -1.020 62.167 63.200 -0.022 0.000 0.861 265 S HN 1.137 nan 8.310 nan 0.000 0.456 266 A N 2.293 125.110 122.820 -0.005 0.000 1.884 266 A HA -0.091 4.229 4.320 0.000 0.000 0.219 266 A C 2.347 179.940 177.584 0.015 0.000 1.197 266 A CA 2.035 54.083 52.037 0.019 0.000 0.637 266 A CB -1.157 17.858 19.000 0.024 0.000 0.827 266 A HN 0.718 nan 8.150 nan 0.000 0.450 267 L N -0.253 120.959 121.223 -0.018 0.000 2.056 267 L HA -0.078 4.262 4.340 0.000 0.000 0.207 267 L C 2.195 179.038 176.870 -0.045 0.000 1.078 267 L CA 1.804 56.630 54.840 -0.023 0.000 0.749 267 L CB -0.435 41.593 42.059 -0.052 0.000 0.901 267 L HN 0.434 nan 8.230 nan 0.000 0.433 268 I N -0.678 119.837 120.570 -0.091 0.000 2.286 268 I HA -0.274 3.896 4.170 0.000 0.000 0.248 268 I C 2.664 178.763 176.117 -0.030 0.000 1.115 268 I CA 1.152 62.396 61.300 -0.093 0.000 1.392 268 I CB -0.388 37.552 38.000 -0.099 0.000 1.065 268 I HN 0.243 nan 8.210 nan 0.000 0.418 269 R N 0.487 121.030 120.500 0.071 0.000 2.091 269 R HA -0.131 4.209 4.340 0.000 0.000 0.238 269 R C 2.484 178.899 176.300 0.192 0.000 1.136 269 R CA 1.361 57.580 56.100 0.198 0.000 0.959 269 R CB -0.272 30.151 30.300 0.205 0.000 0.856 269 R HN 0.359 nan 8.270 nan 0.000 0.437 270 R N 0.005 120.574 120.500 0.114 0.000 2.092 270 R HA -0.047 4.293 4.340 0.000 0.000 0.231 270 R C 2.229 178.600 176.300 0.119 0.000 1.119 270 R CA 1.360 57.518 56.100 0.097 0.000 0.970 270 R CB -0.152 30.171 30.300 0.039 0.000 0.864 270 R HN 0.248 nan 8.270 nan 0.000 0.440 271 M N 0.132 119.770 119.600 0.062 0.000 2.394 271 M HA -0.067 4.413 4.480 0.000 0.000 0.264 271 M C 1.500 177.828 176.300 0.046 0.000 1.073 271 M CA 1.261 56.588 55.300 0.045 0.000 1.111 271 M CB 0.209 32.795 32.600 -0.023 0.000 1.401 271 M HN 0.097 nan 8.290 nan 0.000 0.448 272 L N -1.736 119.487 121.223 -0.001 0.000 2.693 272 L HA 0.147 4.487 4.340 0.000 0.000 0.235 272 L C 0.502 177.540 176.870 0.279 0.000 1.127 272 L CA -0.470 54.330 54.840 -0.068 0.000 0.914 272 L CB -0.432 41.319 42.059 -0.514 0.000 1.193 272 L HN 0.150 nan 8.230 nan 0.000 0.502 273 H N 0.385 119.580 119.070 0.208 0.000 3.038 273 H HA -0.031 4.525 4.556 0.000 0.000 0.338 273 H C 1.249 176.732 175.328 0.258 0.000 1.041 273 H CA 0.567 56.752 56.048 0.227 0.000 1.394 273 H CB 1.149 31.005 29.762 0.157 0.000 1.357 273 H HN 0.212 nan 8.280 nan 0.000 0.600 274 A N 3.609 126.288 122.820 -0.236 0.000 1.877 274 A HA -0.147 4.173 4.320 0.000 0.000 0.216 274 A C 1.022 178.616 177.584 0.015 0.000 1.186 274 A CA 1.510 53.506 52.037 -0.068 0.000 0.620 274 A CB -0.413 18.501 19.000 -0.144 0.000 0.822 274 A HN 0.859 nan 8.150 nan 0.000 0.443 275 D N -0.492 119.948 120.400 0.067 0.000 2.359 275 D HA 0.279 4.919 4.640 0.000 0.000 0.250 275 D C -1.788 174.644 176.300 0.221 0.000 1.264 275 D CA -1.893 52.213 54.000 0.176 0.000 0.911 275 D CB 0.848 41.789 40.800 0.236 0.000 1.056 275 D HN 0.032 nan 8.370 nan 0.000 0.499 276 P HA -0.162 nan 4.420 nan 0.000 0.218 276 P C 0.993 178.377 177.300 0.140 0.000 1.146 276 P CA 1.302 64.486 63.100 0.140 0.000 0.813 276 P CB 0.040 31.790 31.700 0.084 0.000 0.778 277 T N -4.545 110.081 114.554 0.121 0.000 3.081 277 T HA 0.097 4.447 4.350 0.000 0.000 0.255 277 T C 1.471 176.225 174.700 0.090 0.000 1.113 277 T CA 0.379 62.537 62.100 0.096 0.000 1.082 277 T CB -0.752 68.159 68.868 0.072 0.000 0.939 277 T HN 0.072 nan 8.240 nan 0.000 0.506 278 L N -0.169 121.124 121.223 0.117 0.000 2.592 278 L HA 0.319 4.659 4.340 0.000 0.000 0.227 278 L C 1.128 178.015 176.870 0.028 0.000 1.127 278 L CA -0.317 54.545 54.840 0.038 0.000 0.884 278 L CB 0.033 42.068 42.059 -0.040 0.000 1.065 278 L HN 0.050 nan 8.230 nan 0.000 0.457 279 R N 0.736 121.308 120.500 0.120 0.000 2.594 279 R HA 0.191 4.531 4.340 0.000 0.000 0.272 279 R C -2.131 174.223 176.300 0.091 0.000 1.074 279 R CA -1.661 54.517 56.100 0.130 0.000 1.105 279 R CB -0.044 30.366 30.300 0.185 0.000 1.008 279 R HN -0.126 nan 8.270 nan 0.000 0.472 280 P HA 0.004 nan 4.420 nan 0.000 0.272 280 P C -0.593 176.751 177.300 0.073 0.000 1.240 280 P CA -0.379 62.757 63.100 0.061 0.000 0.791 280 P CB 0.720 32.452 31.700 0.054 0.000 0.978 281 S N -0.587 115.144 115.700 0.053 0.000 2.652 281 S HA 0.189 4.659 4.470 0.000 0.000 0.270 281 S C 1.297 175.910 174.600 0.022 0.000 1.243 281 S CA -0.637 57.593 58.200 0.050 0.000 0.999 281 S CB 0.218 63.436 63.200 0.029 0.000 0.973 281 S HN 0.165 nan 8.310 nan 0.000 0.544 282 V N 1.603 121.523 119.914 0.010 0.000 2.282 282 V HA -0.210 3.910 4.120 0.000 0.000 0.249 282 V C 3.023 179.072 176.094 -0.074 0.000 1.057 282 V CA 2.414 64.683 62.300 -0.051 0.000 1.032 282 V CB -1.955 29.805 31.823 -0.104 0.000 0.645 282 V HN 1.024 nan 8.190 nan 0.000 0.447 283 A N -0.526 122.259 122.820 -0.059 0.000 2.019 283 A HA -0.224 4.096 4.320 0.000 0.000 0.219 283 A C 2.153 179.703 177.584 -0.057 0.000 1.164 283 A CA 1.768 53.767 52.037 -0.063 0.000 0.644 283 A CB -0.485 18.488 19.000 -0.045 0.000 0.805 283 A HN 0.652 nan 8.150 nan 0.000 0.449 284 E N -0.325 119.856 120.200 -0.032 0.000 2.358 284 E HA -0.007 4.343 4.350 0.000 0.000 0.195 284 E C 1.707 178.299 176.600 -0.014 0.000 1.010 284 E CA 0.303 56.695 56.400 -0.013 0.000 0.856 284 E CB -0.131 29.575 29.700 0.010 0.000 0.795 284 E HN 0.654 nan 8.360 nan 0.000 0.504 285 L N 0.293 121.486 121.223 -0.050 0.000 2.007 285 L HA -0.167 4.173 4.340 0.000 0.000 0.205 285 L C 2.135 178.859 176.870 -0.243 0.000 1.073 285 L CA 0.547 55.346 54.840 -0.068 0.000 0.744 285 L CB -0.513 41.489 42.059 -0.096 0.000 0.898 285 L HN 0.209 nan 8.230 nan 0.000 0.435 286 L N 0.238 121.230 121.223 -0.385 0.000 2.089 286 L HA -0.214 4.126 4.340 0.000 0.000 0.213 286 L C 2.688 179.411 176.870 -0.245 0.000 1.079 286 L CA 2.531 57.062 54.840 -0.515 0.000 0.758 286 L CB -2.184 39.686 42.059 -0.316 0.000 0.891 286 L HN 0.487 nan 8.230 nan 0.000 0.433 287 T N -3.591 110.907 114.554 -0.094 0.000 3.088 287 T HA -0.039 4.311 4.350 0.000 0.000 0.259 287 T C 0.704 175.454 174.700 0.083 0.000 1.122 287 T CA -0.243 61.856 62.100 -0.001 0.000 1.095 287 T CB -0.337 68.528 68.868 -0.005 0.000 0.930 287 T HN 0.185 nan 8.240 nan 0.000 0.508 288 D N 1.582 122.077 120.400 0.158 0.000 2.423 288 D HA 0.028 4.668 4.640 0.000 0.000 0.238 288 D C 1.290 177.750 176.300 0.266 0.000 1.142 288 D CA 0.014 54.155 54.000 0.235 0.000 0.884 288 D CB 0.658 41.651 40.800 0.321 0.000 1.199 288 D HN 0.261 nan 8.370 nan 0.000 0.438 289 E N 2.381 122.688 120.200 0.178 0.000 2.169 289 E HA -0.291 4.059 4.350 0.000 0.000 0.202 289 E C 1.600 178.279 176.600 0.133 0.000 1.016 289 E CA 1.006 57.484 56.400 0.130 0.000 0.817 289 E CB -0.191 29.568 29.700 0.098 0.000 0.736 289 E HN 0.686 nan 8.360 nan 0.000 0.462 290 F N -0.139 119.819 119.950 0.014 0.000 2.161 290 F HA -0.197 4.330 4.527 0.000 0.000 0.300 290 F C 1.431 177.081 175.800 -0.250 0.000 1.089 290 F CA 1.506 59.414 58.000 -0.153 0.000 1.282 290 F CB -0.236 38.593 39.000 -0.284 0.000 1.010 290 F HN 0.018 nan 8.300 nan 0.000 0.485 291 F N -0.482 119.396 119.950 -0.121 0.000 2.569 291 F HA 0.033 4.560 4.527 0.000 0.000 0.295 291 F C 2.450 178.145 175.800 -0.174 0.000 1.115 291 F CA 1.089 58.955 58.000 -0.224 0.000 1.450 291 F CB -0.597 38.364 39.000 -0.065 0.000 1.107 291 F HN 0.054 nan 8.300 nan 0.000 0.563 292 T N -4.107 110.481 114.554 0.057 0.000 2.990 292 T HA 0.033 4.383 4.350 0.000 0.000 0.250 292 T C 1.968 176.663 174.700 -0.008 0.000 1.041 292 T CA 0.633 62.750 62.100 0.027 0.000 1.010 292 T CB -0.395 68.504 68.868 0.051 0.000 1.003 292 T HN 0.171 nan 8.240 nan 0.000 0.499 293 S N 1.370 117.052 115.700 -0.029 0.000 2.371 293 S HA 0.385 4.855 4.470 0.000 0.000 0.221 293 S C 1.402 175.979 174.600 -0.039 0.000 1.036 293 S CA 0.264 58.450 58.200 -0.022 0.000 0.965 293 S CB -0.960 62.235 63.200 -0.008 0.000 0.845 293 S HN 0.721 nan 8.310 nan 0.000 0.475 294 G N -0.103 108.640 108.800 -0.095 0.000 2.511 294 G HA2 0.474 4.434 3.960 0.000 0.000 0.316 294 G HA3 0.474 4.434 3.960 0.000 0.000 0.316 294 G C -1.034 173.834 174.900 -0.052 0.000 1.210 294 G CA -0.984 44.072 45.100 -0.073 0.000 0.969 294 G HN 0.391 nan 8.290 nan 0.000 0.492 295 Y N 0.562 120.793 120.300 -0.114 0.000 2.526 295 Y HA 0.391 4.941 4.550 0.000 0.000 0.330 295 Y C 0.214 176.045 175.900 -0.114 0.000 1.156 295 Y CA -0.373 57.671 58.100 -0.093 0.000 1.419 295 Y CB 0.451 38.866 38.460 -0.075 0.000 1.250 295 Y HN 0.549 nan 8.280 nan 0.000 0.540 296 A N 9.307 131.679 122.820 -0.746 0.000 2.340 296 A HA 0.546 4.866 4.320 0.000 0.000 0.297 296 A C -2.785 174.335 177.584 -0.774 0.000 1.195 296 A CA -1.683 49.972 52.037 -0.637 0.000 0.769 296 A CB 0.321 19.148 19.000 -0.288 0.000 1.163 296 A HN 0.628 nan 8.150 nan 0.000 0.472 297 P HA 0.319 nan 4.420 nan 0.000 0.278 297 P C 0.431 177.695 177.300 -0.060 0.000 1.238 297 P CA -0.340 62.519 63.100 -0.402 0.000 0.794 297 P CB 1.049 32.585 31.700 -0.273 0.000 0.955 298 M N 0.366 119.968 119.600 0.004 0.000 2.466 298 M HA 0.071 4.551 4.480 0.000 0.000 0.265 298 M C 0.781 177.205 176.300 0.208 0.000 1.122 298 M CA 1.175 56.543 55.300 0.113 0.000 1.157 298 M CB 0.143 32.777 32.600 0.056 0.000 1.352 298 M HN 0.253 nan 8.290 nan 0.000 0.464 299 R N 0.029 120.557 120.500 0.046 0.000 2.803 299 R HA 0.690 5.030 4.340 0.000 0.000 0.276 299 R C -1.500 174.620 176.300 -0.301 0.000 0.978 299 R CA -0.283 55.794 56.100 -0.039 0.000 0.939 299 R CB 1.493 31.791 30.300 -0.003 0.000 1.179 299 R HN 0.068 nan 8.270 nan 0.000 0.472 300 L N 3.794 124.760 121.223 -0.428 0.000 2.365 300 L HA 0.623 4.963 4.340 0.000 0.000 0.273 300 L C -1.971 174.789 176.870 -0.184 0.000 1.000 300 L CA -2.054 52.527 54.840 -0.431 0.000 0.819 300 L CB 2.278 43.892 42.059 -0.741 0.000 1.284 300 L HN 0.486 nan 8.230 nan 0.000 0.418 301 P HA 0.103 nan 4.420 nan 0.000 0.272 301 P C 0.492 177.775 177.300 -0.029 0.000 1.230 301 P CA -0.347 62.720 63.100 -0.056 0.000 0.788 301 P CB 0.717 32.390 31.700 -0.045 0.000 0.949 302 T N -2.793 111.759 114.554 -0.003 0.000 2.962 302 T HA -0.139 4.211 4.350 0.000 0.000 0.270 302 T C 1.800 176.511 174.700 0.018 0.000 1.088 302 T CA 1.265 63.376 62.100 0.018 0.000 1.127 302 T CB -1.135 67.744 68.868 0.019 0.000 0.883 302 T HN 0.516 nan 8.240 nan 0.000 0.493 303 S N 1.295 116.998 115.700 0.005 0.000 2.407 303 S HA -0.217 4.254 4.470 0.000 0.000 0.235 303 S C 2.085 176.693 174.600 0.013 0.000 1.036 303 S CA 1.158 59.361 58.200 0.004 0.000 1.013 303 S CB -1.681 61.515 63.200 -0.006 0.000 0.820 303 S HN 0.691 nan 8.310 nan 0.000 0.476 304 C N 1.223 120.535 119.300 0.020 0.000 2.413 304 C HA 0.144 4.604 4.460 0.000 0.000 0.292 304 C C 2.460 177.495 174.990 0.075 0.000 1.435 304 C CA 0.304 59.351 59.018 0.049 0.000 1.791 304 C CB -1.888 25.888 27.740 0.060 0.000 1.784 304 C HN 0.603 nan 8.230 nan 0.000 0.548 305 L N 0.958 122.215 121.223 0.057 0.000 2.201 305 L HA -0.108 4.232 4.340 0.000 0.000 0.212 305 L C 2.613 179.496 176.870 0.021 0.000 1.105 305 L CA 2.052 56.918 54.840 0.043 0.000 0.775 305 L CB -0.370 41.709 42.059 0.033 0.000 0.913 305 L HN 0.610 nan 8.230 nan 0.000 0.440 306 T N -5.084 109.479 114.554 0.015 0.000 3.057 306 T HA 0.247 4.597 4.350 0.000 0.000 0.254 306 T C 0.283 174.983 174.700 -0.001 0.000 0.965 306 T CA 0.386 62.487 62.100 0.002 0.000 0.978 306 T CB 0.144 69.011 68.868 -0.000 0.000 1.169 306 T HN 0.000 nan 8.240 nan 0.000 0.489 307 V N -0.604 119.312 119.914 0.004 0.000 3.040 307 V HA 0.817 4.937 4.120 0.000 0.000 0.312 307 V C -3.202 172.895 176.094 0.004 0.000 1.115 307 V CA -3.026 59.274 62.300 -0.001 0.000 0.998 307 V CB 2.107 33.926 31.823 -0.006 0.000 1.042 307 V HN 0.017 nan 8.190 nan 0.000 0.433 308 P HA 0.335 nan 4.420 nan 0.000 0.271 308 P C -2.673 174.621 177.300 -0.010 0.000 1.218 308 P CA -0.750 62.349 63.100 -0.000 0.000 0.780 308 P CB -0.108 31.590 31.700 -0.004 0.000 0.901 309 P HA 0.316 nan 4.420 nan 0.000 0.278 309 P C -1.469 175.817 177.300 -0.024 0.000 1.258 309 P CA -0.689 62.397 63.100 -0.024 0.000 0.811 309 P CB 1.796 33.472 31.700 -0.039 0.000 1.063 310 R N 0.000 120.483 120.500 -0.028 0.000 2.786 310 R HA 0.000 4.340 4.340 0.000 0.000 0.208 310 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 310 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535