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 3hi8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAIVSAAT LRDALDSVSV LVDECKIRLN EESLSIRAVD PANVGMVDLT DATA SEQUENCE LDAAAFESYE AHGGVIGVNL SRLEEVAGMA GAGDLIHLTL DEETRKLNIR DATA SEQUENCE IDGLSYTLAL IDPDSIRQEP DIPDLDLAAN IVLEGTHLDR GIKAADMVSD DATA SEQUENCE HIRLRVDGAE ETFHIEAEGD TDDVDLSLPP ADLISIEAGA ADSLFSLDYL DATA SEQUENCE KDMNKAIPTD AEVTVELGEE FPVKLHYQIA EGMGTITYML APRIQSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.911 176.300 -0.648 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.317 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 F N 1.573 121.524 119.950 0.001 0.000 2.532 2 F HA 0.428 4.958 4.527 0.005 0.000 0.365 2 F C -0.123 175.654 175.800 -0.039 0.000 1.112 2 F CA -0.846 57.139 58.000 -0.024 0.000 1.082 2 F CB 1.009 39.985 39.000 -0.041 0.000 1.319 2 F HN 0.084 nan 8.300 nan 0.000 0.457 3 K N 3.095 123.540 120.400 0.075 0.000 2.262 3 K HA 0.654 4.977 4.320 0.005 0.000 0.288 3 K C -0.435 176.175 176.600 0.017 0.000 1.090 3 K CA -0.069 56.260 56.287 0.071 0.000 0.918 3 K CB 0.830 33.369 32.500 0.064 0.000 1.139 3 K HN 0.671 nan 8.250 nan 0.000 0.462 4 A N 4.603 127.412 122.820 -0.018 0.000 2.408 4 A HA 0.470 4.793 4.320 0.005 0.000 0.295 4 A C -0.332 177.205 177.584 -0.078 0.000 1.040 4 A CA -0.800 51.141 52.037 -0.160 0.000 0.707 4 A CB 0.774 19.392 19.000 -0.636 0.000 1.235 4 A HN 0.642 nan 8.150 nan 0.000 0.418 5 I N 3.435 123.982 120.570 -0.038 0.000 2.269 5 I HA 0.254 4.427 4.170 0.005 0.000 0.293 5 I C -0.528 175.586 176.117 -0.006 0.000 1.106 5 I CA -0.417 60.763 61.300 -0.200 0.000 1.248 5 I CB 0.413 38.359 38.000 -0.091 0.000 1.444 5 I HN 0.248 nan 8.210 nan 0.000 0.497 6 V N 4.252 124.149 119.914 -0.028 0.000 2.427 6 V HA 0.182 4.305 4.120 0.005 0.000 0.286 6 V C 0.737 176.813 176.094 -0.029 0.000 1.034 6 V CA -0.625 61.703 62.300 0.047 0.000 0.893 6 V CB 1.650 33.551 31.823 0.130 0.000 0.982 6 V HN 0.787 nan 8.190 nan 0.000 0.452 7 S N 3.526 119.197 115.700 -0.047 0.000 2.575 7 S HA 0.151 4.624 4.470 0.005 0.000 0.295 7 S C 1.610 176.185 174.600 -0.042 0.000 1.267 7 S CA 0.121 58.293 58.200 -0.047 0.000 1.074 7 S CB 0.663 63.830 63.200 -0.056 0.000 0.829 7 S HN 1.146 nan 8.310 nan 0.000 0.497 8 A N 5.452 128.253 122.820 -0.032 0.000 1.971 8 A HA -0.142 4.181 4.320 0.005 0.000 0.222 8 A C 2.366 179.931 177.584 -0.032 0.000 1.182 8 A CA 2.246 54.267 52.037 -0.027 0.000 0.649 8 A CB -1.350 17.639 19.000 -0.018 0.000 0.818 8 A HN 1.338 nan 8.150 nan 0.000 0.458 9 A N -1.514 121.285 122.820 -0.035 0.000 2.121 9 A HA 0.027 4.350 4.320 0.005 0.000 0.218 9 A C 1.961 179.517 177.584 -0.046 0.000 1.154 9 A CA 1.840 53.854 52.037 -0.037 0.000 0.679 9 A CB -0.787 18.192 19.000 -0.035 0.000 0.795 9 A HN 0.437 nan 8.150 nan 0.000 0.458 10 T N -0.292 114.229 114.554 -0.056 0.000 3.129 10 T HA 0.096 4.449 4.350 0.005 0.000 0.251 10 T C 1.472 176.141 174.700 -0.052 0.000 1.117 10 T CA 0.657 62.716 62.100 -0.068 0.000 1.034 10 T CB 0.009 68.813 68.868 -0.105 0.000 0.968 10 T HN 0.324 nan 8.240 nan 0.000 0.526 11 L N 1.451 122.650 121.223 -0.041 0.000 2.084 11 L HA 0.268 4.612 4.340 0.005 0.000 0.202 11 L C 2.291 179.138 176.870 -0.038 0.000 1.074 11 L CA 1.601 56.419 54.840 -0.035 0.000 0.757 11 L CB -0.323 41.717 42.059 -0.033 0.000 0.918 11 L HN -0.074 nan 8.230 nan 0.000 0.444 12 R N 0.057 120.534 120.500 -0.038 0.000 2.148 12 R HA -0.114 4.229 4.340 0.005 0.000 0.223 12 R C 1.829 178.105 176.300 -0.038 0.000 1.088 12 R CA 1.221 57.299 56.100 -0.037 0.000 0.985 12 R CB -0.424 29.855 30.300 -0.035 0.000 0.880 12 R HN 0.659 nan 8.270 nan 0.000 0.451 13 D N 0.636 121.011 120.400 -0.042 0.000 2.097 13 D HA -0.159 4.484 4.640 0.005 0.000 0.195 13 D C 1.715 177.988 176.300 -0.045 0.000 0.989 13 D CA 1.475 55.448 54.000 -0.046 0.000 0.827 13 D CB -0.393 40.377 40.800 -0.049 0.000 0.966 13 D HN 0.136 nan 8.370 nan 0.000 0.456 14 A N 0.587 123.379 122.820 -0.045 0.000 1.873 14 A HA 0.025 4.348 4.320 0.005 0.000 0.215 14 A C 2.398 179.959 177.584 -0.040 0.000 1.186 14 A CA 1.269 53.279 52.037 -0.045 0.000 0.616 14 A CB -0.783 18.192 19.000 -0.042 0.000 0.823 14 A HN 0.316 nan 8.150 nan 0.000 0.442 15 L N -0.961 120.240 121.223 -0.036 0.000 2.558 15 L HA 0.045 4.388 4.340 0.005 0.000 0.225 15 L C 1.053 177.909 176.870 -0.024 0.000 1.128 15 L CA 0.460 55.281 54.840 -0.032 0.000 0.868 15 L CB -0.402 41.636 42.059 -0.037 0.000 1.006 15 L HN 0.210 nan 8.230 nan 0.000 0.454 16 D N -0.533 119.855 120.400 -0.021 0.000 2.277 16 D HA -0.032 4.611 4.640 0.005 0.000 0.209 16 D C 2.336 178.645 176.300 0.015 0.000 0.970 16 D CA 0.548 54.542 54.000 -0.010 0.000 0.874 16 D CB 0.321 41.109 40.800 -0.019 0.000 0.982 16 D HN -0.035 nan 8.370 nan 0.000 0.504 17 S N 0.287 115.998 115.700 0.019 0.000 2.365 17 S HA -0.177 4.297 4.470 0.005 0.000 0.221 17 S C 2.326 176.984 174.600 0.097 0.000 1.037 17 S CA 1.775 60.023 58.200 0.080 0.000 1.060 17 S CB -0.517 62.682 63.200 -0.001 0.000 0.974 17 S HN 0.315 nan 8.310 nan 0.000 0.427 18 V N 1.650 121.573 119.914 0.016 0.000 2.626 18 V HA -0.122 4.002 4.120 0.005 0.000 0.252 18 V C 2.311 178.434 176.094 0.048 0.000 1.067 18 V CA 1.969 64.281 62.300 0.020 0.000 1.081 18 V CB -1.511 30.301 31.823 -0.018 0.000 0.686 18 V HN 0.610 nan 8.190 nan 0.000 0.468 19 S N 1.143 116.863 115.700 0.034 0.000 2.390 19 S HA -0.314 4.159 4.470 0.005 0.000 0.234 19 S C 1.913 176.537 174.600 0.041 0.000 1.063 19 S CA 2.437 60.652 58.200 0.026 0.000 1.108 19 S CB -1.433 61.774 63.200 0.011 0.000 0.975 19 S HN 0.581 nan 8.310 nan 0.000 0.442 20 V N 1.602 121.550 119.914 0.057 0.000 2.428 20 V HA -0.196 3.928 4.120 0.005 0.000 0.255 20 V C 2.247 178.397 176.094 0.093 0.000 1.080 20 V CA 2.335 64.672 62.300 0.062 0.000 1.083 20 V CB -0.762 31.104 31.823 0.071 0.000 0.665 20 V HN 0.631 nan 8.190 nan 0.000 0.461 21 L N -1.666 119.621 121.223 0.108 0.000 2.624 21 L HA 0.328 4.671 4.340 0.005 0.000 0.222 21 L C 0.438 177.350 176.870 0.071 0.000 1.046 21 L CA 0.128 55.036 54.840 0.114 0.000 0.872 21 L CB 0.252 42.389 42.059 0.131 0.000 1.190 21 L HN 0.188 nan 8.230 nan 0.000 0.487 22 V N -4.112 115.831 119.914 0.048 0.000 3.074 22 V HA 0.533 4.657 4.120 0.005 0.000 0.314 22 V C -0.466 175.641 176.094 0.021 0.000 1.117 22 V CA -0.670 61.648 62.300 0.029 0.000 1.014 22 V CB 2.162 33.995 31.823 0.016 0.000 1.057 22 V HN 0.023 nan 8.190 nan 0.000 0.438 23 D N 0.265 120.675 120.400 0.016 0.000 2.394 23 D HA 0.144 4.788 4.640 0.005 0.000 0.226 23 D C 0.234 176.537 176.300 0.005 0.000 0.990 23 D CA 0.568 54.574 54.000 0.011 0.000 0.902 23 D CB 0.715 41.522 40.800 0.012 0.000 1.038 23 D HN 0.775 nan 8.370 nan 0.000 0.499 24 E N 0.251 120.454 120.200 0.005 0.000 2.174 24 E HA 0.327 4.680 4.350 0.005 0.000 0.282 24 E C -1.018 175.580 176.600 -0.005 0.000 0.992 24 E CA -0.302 56.099 56.400 0.001 0.000 0.803 24 E CB 1.795 31.497 29.700 0.004 0.000 1.090 24 E HN -0.030 nan 8.360 nan 0.000 0.396 25 C N 4.235 123.529 119.300 -0.010 0.000 2.255 25 C HA 0.266 4.729 4.460 0.005 0.000 0.326 25 C C 0.105 175.082 174.990 -0.021 0.000 1.258 25 C CA -0.801 58.206 59.018 -0.019 0.000 1.676 25 C CB -0.138 27.587 27.740 -0.025 0.000 2.314 25 C HN 0.629 nan 8.230 nan 0.000 0.509 26 K N 3.948 124.335 120.400 -0.022 0.000 2.312 26 K HA 0.500 4.823 4.320 0.005 0.000 0.287 26 K C -0.484 176.093 176.600 -0.037 0.000 1.062 26 K CA 0.256 56.529 56.287 -0.024 0.000 0.934 26 K CB 0.603 33.092 32.500 -0.019 0.000 1.027 26 K HN 0.622 nan 8.250 nan 0.000 0.478 27 I N 3.266 123.805 120.570 -0.051 0.000 2.404 27 I HA 0.323 4.496 4.170 0.005 0.000 0.293 27 I C -0.022 176.043 176.117 -0.087 0.000 0.992 27 I CA -0.851 60.405 61.300 -0.074 0.000 1.149 27 I CB 1.784 39.724 38.000 -0.099 0.000 1.315 27 I HN 0.433 nan 8.210 nan 0.000 0.446 28 R N 6.142 126.597 120.500 -0.076 0.000 2.310 28 R HA 0.567 4.910 4.340 0.005 0.000 0.324 28 R C -1.739 174.518 176.300 -0.073 0.000 0.955 28 R CA -0.724 55.339 56.100 -0.062 0.000 0.830 28 R CB 0.908 31.192 30.300 -0.028 0.000 1.154 28 R HN 0.449 nan 8.270 nan 0.000 0.458 29 L N 4.582 125.743 121.223 -0.103 0.000 2.301 29 L HA 0.432 4.775 4.340 0.005 0.000 0.278 29 L C -0.311 176.617 176.870 0.097 0.000 1.022 29 L CA -0.479 54.316 54.840 -0.075 0.000 0.854 29 L CB 0.992 42.782 42.059 -0.449 0.000 1.226 29 L HN 0.508 nan 8.230 nan 0.000 0.429 30 N N 1.089 119.848 118.700 0.099 0.000 2.485 30 N HA 0.262 5.005 4.740 0.005 0.000 0.280 30 N C 0.777 176.366 175.510 0.131 0.000 1.205 30 N CA -0.609 52.496 53.050 0.093 0.000 0.959 30 N CB 1.410 39.930 38.487 0.055 0.000 1.206 30 N HN 0.424 nan 8.380 nan 0.000 0.545 31 E N 0.445 120.688 120.200 0.073 0.000 2.401 31 E HA -0.139 4.214 4.350 0.005 0.000 0.199 31 E C 0.402 177.068 176.600 0.111 0.000 1.023 31 E CA 1.209 57.650 56.400 0.069 0.000 0.859 31 E CB 0.174 29.870 29.700 -0.007 0.000 0.780 31 E HN 0.495 nan 8.360 nan 0.000 0.523 32 E N -0.787 119.496 120.200 0.139 0.000 2.251 32 E HA 0.213 4.566 4.350 0.005 0.000 0.194 32 E C 0.044 176.843 176.600 0.332 0.000 0.964 32 E CA 0.220 56.729 56.400 0.181 0.000 0.868 32 E CB 0.756 30.523 29.700 0.111 0.000 0.828 32 E HN -0.056 nan 8.360 nan 0.000 0.481 33 S N -1.053 114.818 115.700 0.285 0.000 2.656 33 S HA 0.503 4.976 4.470 0.005 0.000 0.265 33 S C -1.649 173.064 174.600 0.188 0.000 1.132 33 S CA -1.037 57.340 58.200 0.297 0.000 0.819 33 S CB 0.661 63.971 63.200 0.185 0.000 1.119 33 S HN 0.111 nan 8.310 nan 0.000 0.476 34 L N 1.496 122.809 121.223 0.151 0.000 2.333 34 L HA 0.847 5.191 4.340 0.005 0.000 0.280 34 L C 0.003 176.889 176.870 0.027 0.000 1.004 34 L CA -0.630 54.243 54.840 0.055 0.000 0.820 34 L CB 1.580 43.633 42.059 -0.011 0.000 1.247 34 L HN 0.733 nan 8.230 nan 0.000 0.416 35 S N 2.808 118.509 115.700 0.001 0.000 2.766 35 S HA 0.867 5.340 4.470 0.005 0.000 0.307 35 S C -0.446 174.134 174.600 -0.033 0.000 1.121 35 S CA -0.820 57.372 58.200 -0.013 0.000 0.980 35 S CB 2.328 65.523 63.200 -0.007 0.000 1.159 35 S HN 0.449 nan 8.310 nan 0.000 0.546 36 I N 0.489 121.034 120.570 -0.041 0.000 3.004 36 I HA 0.629 4.802 4.170 0.005 0.000 0.305 36 I C -0.776 175.306 176.117 -0.060 0.000 1.312 36 I CA -0.419 60.851 61.300 -0.050 0.000 0.992 36 I CB 2.168 40.135 38.000 -0.055 0.000 1.282 36 I HN 1.066 nan 8.210 nan 0.000 0.449 37 R N 3.262 123.728 120.500 -0.057 0.000 4.706 37 R HA 0.654 4.998 4.340 0.005 0.000 0.289 37 R C -2.562 173.709 176.300 -0.049 0.000 0.971 37 R CA -0.350 55.711 56.100 -0.065 0.000 1.370 37 R CB 0.866 31.130 30.300 -0.059 0.000 1.266 37 R HN 0.884 nan 8.270 nan 0.000 0.563 38 A N 2.935 125.726 122.820 -0.049 0.000 2.609 38 A HA 0.663 4.986 4.320 0.005 0.000 0.291 38 A C -1.385 176.185 177.584 -0.023 0.000 1.096 38 A CA -0.597 51.422 52.037 -0.030 0.000 0.684 38 A CB 2.313 21.302 19.000 -0.019 0.000 1.282 38 A HN 0.305 nan 8.150 nan 0.000 0.412 39 V N 3.135 123.040 119.914 -0.014 0.000 2.383 39 V HA 0.290 4.414 4.120 0.005 0.000 0.275 39 V C 0.010 176.107 176.094 0.005 0.000 1.036 39 V CA -0.393 61.902 62.300 -0.008 0.000 0.889 39 V CB 1.187 33.002 31.823 -0.013 0.000 0.985 39 V HN 1.042 nan 8.190 nan 0.000 0.459 40 D N 6.784 127.195 120.400 0.019 0.000 2.364 40 D HA 0.015 4.659 4.640 0.005 0.000 0.236 40 D C -1.895 174.421 176.300 0.026 0.000 1.221 40 D CA -1.252 52.773 54.000 0.040 0.000 0.891 40 D CB 0.747 41.599 40.800 0.086 0.000 1.190 40 D HN 0.146 nan 8.370 nan 0.000 0.449 41 P HA -0.119 nan 4.420 nan 0.000 0.215 41 P C 1.062 178.376 177.300 0.024 0.000 1.157 41 P CA 2.772 65.891 63.100 0.031 0.000 0.874 41 P CB -0.194 31.530 31.700 0.041 0.000 0.790 42 A N -1.219 121.623 122.820 0.035 0.000 2.239 42 A HA -0.088 4.236 4.320 0.005 0.000 0.209 42 A C 0.618 178.172 177.584 -0.049 0.000 1.171 42 A CA 0.625 52.668 52.037 0.010 0.000 0.768 42 A CB -1.619 17.413 19.000 0.052 0.000 0.790 42 A HN 0.324 nan 8.150 nan 0.000 0.478 43 N N -1.870 116.803 118.700 -0.045 0.000 2.725 43 N HA -0.154 4.590 4.740 0.005 0.000 0.249 43 N C -0.216 175.227 175.510 -0.112 0.000 1.103 43 N CA 0.391 53.408 53.050 -0.056 0.000 0.707 43 N CB -1.332 37.135 38.487 -0.034 0.000 1.043 43 N HN 0.424 nan 8.380 nan 0.000 0.553 44 V N -1.712 118.068 119.914 -0.223 0.000 2.759 44 V HA 0.686 4.810 4.120 0.005 0.000 0.342 44 V C 0.761 176.661 176.094 -0.324 0.000 1.228 44 V CA -0.012 62.056 62.300 -0.386 0.000 1.302 44 V CB 1.014 32.325 31.823 -0.854 0.000 1.496 44 V HN 0.378 nan 8.190 nan 0.000 0.628 45 G N 0.990 109.726 108.800 -0.107 0.000 2.030 45 G HA2 0.485 4.448 3.960 0.005 0.000 0.309 45 G HA3 0.485 4.448 3.960 0.005 0.000 0.309 45 G C -1.505 173.418 174.900 0.037 0.000 1.668 45 G CA -0.521 44.593 45.100 0.024 0.000 0.926 45 G HN 0.220 nan 8.290 nan 0.000 0.652 46 M N 3.578 123.198 119.600 0.034 0.000 2.165 46 M HA 0.603 5.086 4.480 0.005 0.000 0.283 46 M C -1.594 174.629 176.300 -0.129 0.000 0.978 46 M CA -1.000 54.279 55.300 -0.035 0.000 0.948 46 M CB 2.086 34.663 32.600 -0.038 0.000 1.599 46 M HN 0.582 nan 8.290 nan 0.000 0.450 47 V N 6.055 125.814 119.914 -0.258 0.000 2.304 47 V HA 0.405 4.528 4.120 0.005 0.000 0.278 47 V C -1.136 174.768 176.094 -0.317 0.000 1.018 47 V CA -0.390 61.585 62.300 -0.541 0.000 0.814 47 V CB 1.283 32.426 31.823 -1.133 0.000 1.021 47 V HN 0.803 nan 8.190 nan 0.000 0.440 48 D N 7.129 127.392 120.400 -0.228 0.000 2.339 48 D HA 0.360 5.004 4.640 0.005 0.000 0.256 48 D C -0.243 175.980 176.300 -0.129 0.000 1.214 48 D CA 0.468 54.385 54.000 -0.139 0.000 0.877 48 D CB 1.335 42.083 40.800 -0.087 0.000 1.111 48 D HN 0.442 nan 8.370 nan 0.000 0.478 49 L N 2.104 123.263 121.223 -0.107 0.000 2.307 49 L HA 0.405 4.748 4.340 0.005 0.000 0.284 49 L C 0.320 177.163 176.870 -0.044 0.000 1.023 49 L CA -0.379 54.412 54.840 -0.081 0.000 0.810 49 L CB 1.681 43.688 42.059 -0.088 0.000 1.231 49 L HN 0.153 nan 8.230 nan 0.000 0.423 50 T N 4.255 118.794 114.554 -0.025 0.000 2.864 50 T HA 0.488 4.841 4.350 0.005 0.000 0.299 50 T C -0.195 174.497 174.700 -0.012 0.000 1.011 50 T CA -0.460 61.635 62.100 -0.009 0.000 0.975 50 T CB 0.790 69.662 68.868 0.007 0.000 0.962 50 T HN 0.268 nan 8.240 nan 0.000 0.448 51 L N 3.451 124.667 121.223 -0.012 0.000 2.349 51 L HA 0.454 4.797 4.340 0.005 0.000 0.275 51 L C 0.159 177.013 176.870 -0.026 0.000 1.115 51 L CA -0.631 54.187 54.840 -0.038 0.000 0.820 51 L CB 0.704 42.746 42.059 -0.028 0.000 1.135 51 L HN 0.533 nan 8.230 nan 0.000 0.445 52 D N 1.056 121.406 120.400 -0.084 0.000 2.487 52 D HA 0.449 5.093 4.640 0.005 0.000 0.262 52 D C -0.023 176.258 176.300 -0.032 0.000 1.130 52 D CA -0.393 53.584 54.000 -0.037 0.000 1.038 52 D CB 1.324 42.102 40.800 -0.036 0.000 1.142 52 D HN 0.556 nan 8.370 nan 0.000 0.575 53 A N -0.008 122.859 122.820 0.078 0.000 2.546 53 A HA 0.396 4.719 4.320 0.005 0.000 0.243 53 A C 0.966 178.624 177.584 0.123 0.000 1.063 53 A CA 0.601 52.755 52.037 0.196 0.000 0.757 53 A CB -0.544 18.546 19.000 0.150 0.000 0.991 53 A HN 1.128 nan 8.150 nan 0.000 0.503 54 A N 0.926 123.929 122.820 0.307 0.000 2.826 54 A HA -0.009 4.314 4.320 0.005 0.000 0.274 54 A C 1.484 179.015 177.584 -0.087 0.000 1.443 54 A CA 1.486 53.656 52.037 0.221 0.000 0.833 54 A CB -1.835 17.252 19.000 0.145 0.000 1.023 54 A HN 2.501 nan 8.150 nan 0.000 0.600 55 A N -1.469 121.037 122.820 -0.523 0.000 2.208 55 A HA 0.478 4.802 4.320 0.005 0.000 0.209 55 A C 0.556 177.685 177.584 -0.758 0.000 1.161 55 A CA 1.231 52.851 52.037 -0.695 0.000 0.782 55 A CB -0.298 18.183 19.000 -0.865 0.000 0.816 55 A HN 1.346 nan 8.150 nan 0.000 0.477 56 F N -2.986 116.877 119.950 -0.144 0.000 2.611 56 F HA 0.694 5.225 4.527 0.007 0.000 0.324 56 F C 0.774 176.592 175.800 0.031 0.000 1.061 56 F CA -1.613 56.326 58.000 -0.102 0.000 0.954 56 F CB 0.529 39.419 39.000 -0.183 0.000 1.301 56 F HN -0.178 nan 8.300 nan 0.000 0.482 57 E N 0.397 120.756 120.200 0.264 0.000 2.268 57 E HA 0.067 4.420 4.350 0.005 0.000 0.195 57 E C -0.035 176.731 176.600 0.276 0.000 0.995 57 E CA 1.088 57.614 56.400 0.210 0.000 0.836 57 E CB 0.015 29.791 29.700 0.127 0.000 0.763 57 E HN 0.634 nan 8.360 nan 0.000 0.491 58 S N -1.586 114.337 115.700 0.373 0.000 2.615 58 S HA 0.644 5.117 4.470 0.005 0.000 0.268 58 S C -1.422 173.456 174.600 0.463 0.000 1.146 58 S CA -1.120 57.286 58.200 0.343 0.000 0.818 58 S CB 0.940 64.234 63.200 0.156 0.000 1.111 58 S HN 0.238 nan 8.310 nan 0.000 0.465 59 Y N -1.877 118.399 120.300 -0.040 0.000 2.643 59 Y HA 0.690 5.244 4.550 0.005 0.000 0.347 59 Y C -1.890 173.971 175.900 -0.065 0.000 1.208 59 Y CA -1.155 56.869 58.100 -0.126 0.000 1.245 59 Y CB 0.527 38.766 38.460 -0.368 0.000 1.369 59 Y HN 0.686 nan 8.280 nan 0.000 0.487 60 E N 1.831 122.030 120.200 -0.001 0.000 2.293 60 E HA 0.863 5.216 4.350 0.005 0.000 0.270 60 E C -1.122 175.412 176.600 -0.111 0.000 0.879 60 E CA -0.977 55.376 56.400 -0.079 0.000 0.756 60 E CB 2.656 32.300 29.700 -0.092 0.000 1.208 60 E HN 1.056 nan 8.360 nan 0.000 0.428 61 A N 1.879 124.643 122.820 -0.092 0.000 2.601 61 A HA 0.658 4.981 4.320 0.005 0.000 0.291 61 A C -1.669 175.919 177.584 0.007 0.000 1.075 61 A CA -0.628 51.334 52.037 -0.125 0.000 0.671 61 A CB 1.960 21.085 19.000 0.209 0.000 1.277 61 A HN 0.630 nan 8.150 nan 0.000 0.417 62 H N -0.150 118.881 119.070 -0.065 0.000 3.267 62 H HA 0.447 5.007 4.556 0.005 0.000 0.319 62 H C 0.588 175.950 175.328 0.057 0.000 1.191 62 H CA 0.737 56.781 56.048 -0.005 0.000 1.562 62 H CB 0.872 30.609 29.762 -0.043 0.000 2.076 62 H HN 2.325 nan 8.280 nan 0.000 0.429 63 G N 3.000 111.818 108.800 0.029 0.000 2.611 63 G HA2 -0.068 3.896 3.960 0.005 0.000 0.301 63 G HA3 -0.068 3.896 3.960 0.005 0.000 0.301 63 G C 0.640 175.709 174.900 0.282 0.000 1.233 63 G CA 0.930 46.106 45.100 0.127 0.000 0.993 63 G HN 1.860 nan 8.290 nan 0.000 0.553 64 G N -2.334 106.635 108.800 0.281 0.000 2.689 64 G HA2 0.328 4.291 3.960 0.005 0.000 0.273 64 G HA3 0.328 4.291 3.960 0.005 0.000 0.273 64 G C 0.165 175.168 174.900 0.173 0.000 1.062 64 G CA 0.847 46.199 45.100 0.419 0.000 1.279 64 G HN 2.217 nan 8.290 nan 0.000 0.547 65 V N 3.162 123.120 119.914 0.074 0.000 2.547 65 V HA 0.911 5.034 4.120 0.005 0.000 0.299 65 V C 0.293 176.375 176.094 -0.021 0.000 1.040 65 V CA -1.086 61.205 62.300 -0.015 0.000 0.913 65 V CB 1.538 33.361 31.823 0.001 0.000 0.992 65 V HN 0.627 nan 8.190 nan 0.000 0.449 66 I N 5.261 125.792 120.570 -0.065 0.000 2.647 66 I HA 0.659 4.832 4.170 0.005 0.000 0.295 66 I C 0.449 176.542 176.117 -0.040 0.000 1.078 66 I CA -0.647 60.623 61.300 -0.050 0.000 1.048 66 I CB 2.124 40.074 38.000 -0.083 0.000 1.239 66 I HN 0.735 nan 8.210 nan 0.000 0.421 67 G N 4.469 113.257 108.800 -0.019 0.000 2.335 67 G HA2 0.612 4.575 3.960 0.005 0.000 0.316 67 G HA3 0.612 4.575 3.960 0.005 0.000 0.316 67 G C -0.822 174.073 174.900 -0.010 0.000 1.129 67 G CA -0.366 44.726 45.100 -0.014 0.000 0.899 67 G HN 0.329 nan 8.290 nan 0.000 0.448 68 V N 2.432 122.338 119.914 -0.013 0.000 2.630 68 V HA 0.198 4.322 4.120 0.005 0.000 0.305 68 V C -0.023 176.073 176.094 0.004 0.000 1.046 68 V CA -1.164 61.133 62.300 -0.004 0.000 0.934 68 V CB 1.979 33.793 31.823 -0.015 0.000 1.003 68 V HN 0.684 nan 8.190 nan 0.000 0.451 69 N N 3.764 122.474 118.700 0.017 0.000 3.059 69 N HA 0.037 4.780 4.740 0.005 0.000 0.321 69 N C 1.245 176.762 175.510 0.011 0.000 1.224 69 N CA 0.064 53.126 53.050 0.021 0.000 1.197 69 N CB -0.195 38.317 38.487 0.040 0.000 1.453 69 N HN 0.615 nan 8.380 nan 0.000 0.544 70 L N 0.142 121.365 121.223 0.000 0.000 2.151 70 L HA -0.290 4.054 4.340 0.005 0.000 0.215 70 L C 1.673 178.539 176.870 -0.007 0.000 1.084 70 L CA 1.692 56.527 54.840 -0.008 0.000 0.764 70 L CB -0.482 41.572 42.059 -0.008 0.000 0.891 70 L HN 0.406 nan 8.230 nan 0.000 0.435 71 S N -1.249 114.452 115.700 0.002 0.000 2.453 71 S HA -0.143 4.330 4.470 0.005 0.000 0.231 71 S C 1.871 176.473 174.600 0.003 0.000 1.005 71 S CA 0.563 58.765 58.200 0.003 0.000 0.949 71 S CB -0.134 63.071 63.200 0.009 0.000 0.774 71 S HN 0.490 nan 8.310 nan 0.000 0.510 72 R N 0.219 120.724 120.500 0.008 0.000 2.123 72 R HA 0.409 4.752 4.340 0.005 0.000 0.209 72 R C 2.286 178.567 176.300 -0.032 0.000 1.078 72 R CA 0.402 56.509 56.100 0.012 0.000 1.028 72 R CB -0.455 29.878 30.300 0.054 0.000 0.939 72 R HN 0.260 nan 8.270 nan 0.000 0.463 73 L N 1.332 122.527 121.223 -0.047 0.000 2.127 73 L HA -0.204 4.139 4.340 0.005 0.000 0.211 73 L C 2.058 178.869 176.870 -0.099 0.000 1.089 73 L CA 1.329 56.104 54.840 -0.110 0.000 0.757 73 L CB -0.112 41.900 42.059 -0.079 0.000 0.899 73 L HN 0.179 nan 8.230 nan 0.000 0.434 74 E N 0.630 120.795 120.200 -0.059 0.000 2.108 74 E HA -0.301 4.052 4.350 0.005 0.000 0.203 74 E C 1.832 178.402 176.600 -0.050 0.000 1.022 74 E CA 2.220 58.593 56.400 -0.046 0.000 0.823 74 E CB 0.082 29.766 29.700 -0.027 0.000 0.744 74 E HN 0.549 nan 8.360 nan 0.000 0.456 75 E N -1.243 118.926 120.200 -0.052 0.000 2.307 75 E HA 0.045 4.398 4.350 0.005 0.000 0.195 75 E C 1.941 178.501 176.600 -0.067 0.000 0.975 75 E CA 0.525 56.897 56.400 -0.047 0.000 0.878 75 E CB 0.132 29.814 29.700 -0.028 0.000 0.845 75 E HN 0.142 nan 8.360 nan 0.000 0.488 76 V N 0.846 120.696 119.914 -0.108 0.000 2.427 76 V HA -0.144 3.979 4.120 0.005 0.000 0.248 76 V C 1.986 177.983 176.094 -0.162 0.000 1.051 76 V CA 2.005 64.205 62.300 -0.166 0.000 1.048 76 V CB -0.161 31.456 31.823 -0.342 0.000 0.666 76 V HN 0.327 nan 8.190 nan 0.000 0.456 77 A N -0.370 122.359 122.820 -0.151 0.000 2.066 77 A HA 0.142 4.465 4.320 0.005 0.000 0.218 77 A C 2.132 179.673 177.584 -0.071 0.000 1.157 77 A CA 1.279 53.249 52.037 -0.112 0.000 0.670 77 A CB -0.806 18.135 19.000 -0.098 0.000 0.804 77 A HN 0.674 nan 8.150 nan 0.000 0.453 78 G N -1.579 107.183 108.800 -0.063 0.000 2.985 78 G HA2 0.091 4.054 3.960 0.005 0.000 0.209 78 G HA3 0.091 4.054 3.960 0.005 0.000 0.209 78 G C 1.242 176.120 174.900 -0.036 0.000 1.165 78 G CA 0.475 45.548 45.100 -0.044 0.000 0.776 78 G HN 0.436 nan 8.290 nan 0.000 0.541 79 M N 0.743 120.318 119.600 -0.041 0.000 2.562 79 M HA 0.349 4.833 4.480 0.005 0.000 0.257 79 M C 1.250 177.538 176.300 -0.020 0.000 1.099 79 M CA 0.050 55.333 55.300 -0.027 0.000 1.099 79 M CB 0.075 32.658 32.600 -0.027 0.000 1.427 79 M HN 0.225 nan 8.290 nan 0.000 0.489 80 A N -0.420 122.385 122.820 -0.025 0.000 2.269 80 A HA 0.708 5.031 4.320 0.005 0.000 0.319 80 A C 0.221 177.795 177.584 -0.017 0.000 1.110 80 A CA -0.345 51.682 52.037 -0.016 0.000 0.847 80 A CB 0.556 19.545 19.000 -0.018 0.000 1.161 80 A HN 0.406 nan 8.150 nan 0.000 0.497 81 G N -2.044 106.749 108.800 -0.012 0.000 2.597 81 G HA2 0.548 4.511 3.960 0.005 0.000 0.317 81 G HA3 0.548 4.511 3.960 0.005 0.000 0.317 81 G C 0.772 175.663 174.900 -0.014 0.000 1.230 81 G CA 0.182 45.275 45.100 -0.012 0.000 0.996 81 G HN 1.228 nan 8.290 nan 0.000 0.490 82 A N -0.186 122.624 122.820 -0.016 0.000 1.873 82 A HA 0.170 4.493 4.320 0.005 0.000 0.215 82 A C 2.425 180.000 177.584 -0.016 0.000 1.186 82 A CA 2.020 54.046 52.037 -0.019 0.000 0.616 82 A CB -1.024 17.963 19.000 -0.020 0.000 0.823 82 A HN 1.331 nan 8.150 nan 0.000 0.442 83 G N -0.104 108.689 108.800 -0.011 0.000 2.780 83 G HA2 0.086 4.050 3.960 0.005 0.000 0.205 83 G HA3 0.086 4.050 3.960 0.005 0.000 0.205 83 G C -0.300 174.598 174.900 -0.003 0.000 1.158 83 G CA 0.566 45.662 45.100 -0.007 0.000 0.812 83 G HN 0.481 nan 8.290 nan 0.000 0.521 84 D N -0.644 119.753 120.400 -0.005 0.000 2.299 84 D HA 0.528 5.172 4.640 0.005 0.000 0.243 84 D C -0.020 176.273 176.300 -0.012 0.000 0.982 84 D CA -0.478 53.523 54.000 0.000 0.000 0.924 84 D CB 1.955 42.759 40.800 0.007 0.000 1.238 84 D HN -0.082 nan 8.370 nan 0.000 0.484 85 L N 0.954 122.169 121.223 -0.013 0.000 2.322 85 L HA 0.548 4.891 4.340 0.005 0.000 0.279 85 L C -0.086 176.729 176.870 -0.091 0.000 1.036 85 L CA -0.777 54.028 54.840 -0.057 0.000 0.807 85 L CB 1.238 43.258 42.059 -0.064 0.000 1.226 85 L HN 0.144 nan 8.230 nan 0.000 0.433 86 I N 1.172 121.652 120.570 -0.149 0.000 2.603 86 I HA 0.395 4.568 4.170 0.005 0.000 0.300 86 I C -0.570 175.380 176.117 -0.277 0.000 1.017 86 I CA -0.724 60.503 61.300 -0.122 0.000 1.098 86 I CB 1.829 39.813 38.000 -0.028 0.000 1.279 86 I HN 0.472 nan 8.210 nan 0.000 0.437 87 H N 5.863 124.961 119.070 0.047 0.000 2.505 87 H HA 0.487 5.047 4.556 0.006 0.000 0.338 87 H C -1.012 174.341 175.328 0.041 0.000 1.057 87 H CA -0.593 55.481 56.048 0.044 0.000 1.202 87 H CB 2.401 32.188 29.762 0.043 0.000 1.466 87 H HN 0.275 nan 8.280 nan 0.000 0.499 88 L N 3.731 125.035 121.223 0.135 0.000 2.295 88 L HA 0.224 4.567 4.340 0.005 0.000 0.281 88 L C -0.007 176.949 176.870 0.143 0.000 1.018 88 L CA -0.538 54.364 54.840 0.104 0.000 0.841 88 L CB 1.185 43.266 42.059 0.037 0.000 1.218 88 L HN 0.609 nan 8.230 nan 0.000 0.424 89 T N 1.442 116.079 114.554 0.138 0.000 2.934 89 T HA 0.591 4.944 4.350 0.005 0.000 0.328 89 T C -0.109 174.666 174.700 0.124 0.000 1.068 89 T CA -0.563 61.612 62.100 0.125 0.000 1.018 89 T CB 0.573 69.491 68.868 0.084 0.000 1.009 89 T HN 0.424 nan 8.240 nan 0.000 0.471 90 L N 1.787 123.115 121.223 0.175 0.000 3.291 90 L HA 0.471 4.814 4.340 0.005 0.000 0.307 90 L C 1.038 178.012 176.870 0.174 0.000 1.303 90 L CA -0.546 54.401 54.840 0.180 0.000 0.949 90 L CB 0.289 42.477 42.059 0.214 0.000 1.375 90 L HN 0.583 nan 8.230 nan 0.000 0.596 91 D N 0.765 121.220 120.400 0.091 0.000 2.271 91 D HA -0.138 4.505 4.640 0.005 0.000 0.206 91 D C 1.941 178.261 176.300 0.033 0.000 0.967 91 D CA 1.105 55.126 54.000 0.036 0.000 0.867 91 D CB 0.527 41.316 40.800 -0.019 0.000 0.960 91 D HN 0.402 nan 8.370 nan 0.000 0.509 92 E N 0.084 120.305 120.200 0.034 0.000 2.058 92 E HA -0.125 4.228 4.350 0.005 0.000 0.194 92 E C 0.388 177.004 176.600 0.028 0.000 0.997 92 E CA 1.120 57.534 56.400 0.023 0.000 0.801 92 E CB -0.119 29.593 29.700 0.019 0.000 0.746 92 E HN 0.315 nan 8.360 nan 0.000 0.450 93 E N -1.525 118.700 120.200 0.041 0.000 2.435 93 E HA 0.239 4.592 4.350 0.005 0.000 0.277 93 E C -0.386 176.246 176.600 0.053 0.000 1.106 93 E CA -0.254 56.170 56.400 0.040 0.000 0.868 93 E CB 1.201 30.917 29.700 0.027 0.000 1.454 93 E HN -0.045 nan 8.360 nan 0.000 0.452 94 T N 0.216 114.798 114.554 0.046 0.000 3.069 94 T HA 0.106 4.459 4.350 0.005 0.000 0.252 94 T C 1.338 176.059 174.700 0.035 0.000 1.053 94 T CA 0.185 62.313 62.100 0.047 0.000 0.964 94 T CB 0.239 69.134 68.868 0.045 0.000 1.005 94 T HN 0.075 nan 8.240 nan 0.000 0.532 95 R N 1.111 121.628 120.500 0.028 0.000 2.275 95 R HA 0.156 4.499 4.340 0.005 0.000 0.199 95 R C 0.168 176.482 176.300 0.023 0.000 0.989 95 R CA 0.740 56.853 56.100 0.022 0.000 1.016 95 R CB 0.231 30.539 30.300 0.014 0.000 0.918 95 R HN 0.040 nan 8.270 nan 0.000 0.473 96 K N -0.222 120.195 120.400 0.029 0.000 2.400 96 K HA 0.348 4.672 4.320 0.005 0.000 0.246 96 K C -1.369 175.263 176.600 0.053 0.000 0.995 96 K CA -0.781 55.524 56.287 0.030 0.000 0.840 96 K CB 1.969 34.477 32.500 0.012 0.000 1.293 96 K HN -0.029 nan 8.250 nan 0.000 0.445 97 L N 2.455 123.723 121.223 0.075 0.000 2.415 97 L HA 0.375 4.718 4.340 0.005 0.000 0.268 97 L C -1.374 175.581 176.870 0.143 0.000 0.984 97 L CA -0.592 54.312 54.840 0.107 0.000 0.853 97 L CB 1.139 43.273 42.059 0.126 0.000 1.215 97 L HN 0.451 nan 8.230 nan 0.000 0.419 98 N N 5.511 124.280 118.700 0.115 0.000 2.419 98 N HA 0.581 5.325 4.740 0.005 0.000 0.277 98 N C -1.110 174.481 175.510 0.134 0.000 1.006 98 N CA -0.138 52.984 53.050 0.120 0.000 0.923 98 N CB 2.585 41.117 38.487 0.075 0.000 1.140 98 N HN 0.575 nan 8.380 nan 0.000 0.488 99 I N 1.296 121.964 120.570 0.163 0.000 2.730 99 I HA 0.477 4.650 4.170 0.005 0.000 0.298 99 I C -1.057 175.143 176.117 0.139 0.000 1.089 99 I CA -0.861 60.522 61.300 0.139 0.000 1.041 99 I CB 1.464 39.524 38.000 0.100 0.000 1.235 99 I HN 0.162 nan 8.210 nan 0.000 0.423 100 R N 7.180 127.773 120.500 0.156 0.000 2.437 100 R HA 0.621 4.964 4.340 0.005 0.000 0.310 100 R C -1.449 174.947 176.300 0.160 0.000 0.955 100 R CA -0.730 55.457 56.100 0.146 0.000 0.851 100 R CB 1.172 31.536 30.300 0.108 0.000 1.161 100 R HN 0.630 nan 8.270 nan 0.000 0.446 101 I N -1.599 119.034 120.570 0.106 0.000 2.599 101 I HA 0.364 4.537 4.170 0.005 0.000 0.285 101 I C -0.922 175.231 176.117 0.061 0.000 1.168 101 I CA -0.761 60.586 61.300 0.078 0.000 1.060 101 I CB 2.069 40.097 38.000 0.046 0.000 1.249 101 I HN 0.351 nan 8.210 nan 0.000 0.442 102 D N 4.631 125.066 120.400 0.059 0.000 2.723 102 D HA -0.120 4.524 4.640 0.005 0.000 0.236 102 D C 1.314 177.639 176.300 0.042 0.000 1.138 102 D CA 2.167 56.194 54.000 0.044 0.000 0.676 102 D CB -1.181 39.639 40.800 0.032 0.000 1.069 102 D HN 1.609 nan 8.370 nan 0.000 0.430 103 G N -1.326 107.502 108.800 0.046 0.000 2.205 103 G HA2 -0.300 3.663 3.960 0.005 0.000 0.261 103 G HA3 -0.300 3.663 3.960 0.005 0.000 0.261 103 G C 0.158 175.082 174.900 0.041 0.000 0.980 103 G CA 0.246 45.368 45.100 0.037 0.000 0.632 103 G HN 0.675 nan 8.290 nan 0.000 0.533 104 L N 2.625 123.880 121.223 0.053 0.000 2.260 104 L HA 0.724 5.068 4.340 0.005 0.000 0.289 104 L C 0.390 177.313 176.870 0.087 0.000 1.057 104 L CA 0.432 55.312 54.840 0.066 0.000 0.811 104 L CB 0.710 42.811 42.059 0.070 0.000 1.184 104 L HN 0.532 nan 8.230 nan 0.000 0.429 105 S N 5.008 120.757 115.700 0.081 0.000 2.489 105 S HA 0.511 4.985 4.470 0.005 0.000 0.291 105 S C -0.744 173.935 174.600 0.131 0.000 1.151 105 S CA -0.622 57.633 58.200 0.092 0.000 1.082 105 S CB 1.601 64.828 63.200 0.044 0.000 1.019 105 S HN 0.620 nan 8.310 nan 0.000 0.492 106 Y N 1.262 121.574 120.300 0.019 0.000 2.468 106 Y HA 0.631 5.185 4.550 0.006 0.000 0.342 106 Y C -0.087 175.823 175.900 0.017 0.000 1.021 106 Y CA -0.358 57.753 58.100 0.017 0.000 1.079 106 Y CB 2.413 40.884 38.460 0.019 0.000 1.226 106 Y HN 0.825 nan 8.280 nan 0.000 0.460 107 T N 7.045 121.298 114.554 -0.502 0.000 3.050 107 T HA 0.446 4.799 4.350 0.005 0.000 0.310 107 T C -2.065 172.432 174.700 -0.339 0.000 0.978 107 T CA -0.539 61.408 62.100 -0.256 0.000 1.013 107 T CB 0.087 68.840 68.868 -0.192 0.000 1.000 107 T HN 0.680 nan 8.240 nan 0.000 0.447 108 L N 4.810 126.017 121.223 -0.028 0.000 2.346 108 L HA 0.904 5.247 4.340 0.005 0.000 0.276 108 L C 0.055 176.954 176.870 0.047 0.000 1.006 108 L CA -0.857 54.031 54.840 0.081 0.000 0.817 108 L CB 1.464 43.714 42.059 0.317 0.000 1.272 108 L HN 0.749 nan 8.230 nan 0.000 0.421 109 A N 6.314 129.151 122.820 0.028 0.000 2.396 109 A HA 0.527 4.850 4.320 0.005 0.000 0.279 109 A C -0.599 177.006 177.584 0.035 0.000 1.165 109 A CA -0.284 51.767 52.037 0.023 0.000 0.824 109 A CB -0.146 18.860 19.000 0.011 0.000 1.100 109 A HN 0.702 nan 8.150 nan 0.000 0.516 110 L N 3.149 124.392 121.223 0.032 0.000 2.344 110 L HA 0.516 4.859 4.340 0.005 0.000 0.272 110 L C -0.019 176.864 176.870 0.022 0.000 1.035 110 L CA -0.620 54.237 54.840 0.029 0.000 0.807 110 L CB 1.394 43.470 42.059 0.029 0.000 1.237 110 L HN 0.574 nan 8.230 nan 0.000 0.442 111 I N 0.030 120.610 120.570 0.017 0.000 2.612 111 I HA 0.164 4.337 4.170 0.005 0.000 0.295 111 I C -0.108 176.016 176.117 0.012 0.000 1.011 111 I CA -0.535 60.773 61.300 0.014 0.000 1.326 111 I CB 1.054 39.061 38.000 0.011 0.000 1.427 111 I HN 0.555 nan 8.210 nan 0.000 0.537 112 D N 5.709 126.117 120.400 0.012 0.000 2.312 112 D HA 0.180 4.824 4.640 0.005 0.000 0.252 112 D C -1.777 174.528 176.300 0.009 0.000 1.150 112 D CA -1.842 52.166 54.000 0.013 0.000 0.870 112 D CB 1.431 42.239 40.800 0.014 0.000 1.153 112 D HN 0.167 nan 8.370 nan 0.000 0.457 113 P HA -0.130 nan 4.420 nan 0.000 0.217 113 P C 0.177 177.480 177.300 0.004 0.000 1.148 113 P CA 1.060 64.162 63.100 0.003 0.000 0.828 113 P CB 0.167 31.869 31.700 0.003 0.000 0.783 114 D N -1.928 118.477 120.400 0.008 0.000 2.371 114 D HA -0.032 4.611 4.640 0.005 0.000 0.221 114 D C 0.917 177.221 176.300 0.007 0.000 0.986 114 D CA 0.909 54.913 54.000 0.007 0.000 0.899 114 D CB -0.395 40.411 40.800 0.010 0.000 0.902 114 D HN 0.142 nan 8.370 nan 0.000 0.530 115 S N -0.829 114.875 115.700 0.006 0.000 2.650 115 S HA 0.293 4.766 4.470 0.005 0.000 0.240 115 S C 1.324 175.927 174.600 0.006 0.000 1.007 115 S CA -0.364 57.840 58.200 0.006 0.000 0.984 115 S CB 0.660 63.865 63.200 0.007 0.000 0.910 115 S HN 0.177 nan 8.310 nan 0.000 0.509 116 I N 0.928 121.500 120.570 0.004 0.000 3.716 116 I HA 0.320 4.494 4.170 0.005 0.000 0.229 116 I C 0.813 176.932 176.117 0.004 0.000 1.022 116 I CA 0.067 61.369 61.300 0.004 0.000 1.503 116 I CB 0.192 38.193 38.000 0.002 0.000 1.378 116 I HN 0.113 nan 8.210 nan 0.000 0.449 117 R N 0.318 120.819 120.500 0.002 0.000 2.734 117 R HA 0.264 4.607 4.340 0.005 0.000 0.271 117 R C -1.215 175.085 176.300 -0.001 0.000 1.021 117 R CA -0.595 55.506 56.100 0.001 0.000 0.893 117 R CB 1.076 31.377 30.300 0.002 0.000 1.244 117 R HN 0.053 nan 8.270 nan 0.000 0.464 118 Q N 1.434 121.234 119.800 -0.001 0.000 2.361 118 Q HA 0.040 4.383 4.340 0.005 0.000 0.276 118 Q C -0.831 175.166 176.000 -0.005 0.000 1.022 118 Q CA 0.513 56.315 55.803 -0.002 0.000 0.898 118 Q CB 1.073 29.809 28.738 -0.002 0.000 1.246 118 Q HN 0.629 nan 8.270 nan 0.000 0.410 119 E N 3.902 124.098 120.200 -0.006 0.000 2.174 119 E HA 0.291 4.644 4.350 0.005 0.000 0.282 119 E C -2.096 174.498 176.600 -0.011 0.000 0.992 119 E CA -1.821 54.573 56.400 -0.010 0.000 0.803 119 E CB 0.946 30.640 29.700 -0.011 0.000 1.090 119 E HN 0.303 nan 8.360 nan 0.000 0.396 120 P HA -0.004 nan 4.420 nan 0.000 0.273 120 P C -1.093 176.198 177.300 -0.015 0.000 1.258 120 P CA 0.144 63.235 63.100 -0.015 0.000 0.802 120 P CB 0.478 32.167 31.700 -0.019 0.000 1.040 121 D N -0.967 119.424 120.400 -0.014 0.000 2.552 121 D HA 0.185 4.828 4.640 0.005 0.000 0.239 121 D C -0.640 175.651 176.300 -0.014 0.000 1.139 121 D CA -0.558 53.434 54.000 -0.013 0.000 0.914 121 D CB 1.092 41.886 40.800 -0.010 0.000 1.461 121 D HN 0.101 nan 8.370 nan 0.000 0.462 122 I N 2.073 122.636 120.570 -0.011 0.000 2.574 122 I HA 0.061 4.234 4.170 0.005 0.000 0.291 122 I C -1.759 174.352 176.117 -0.010 0.000 1.131 122 I CA -1.068 60.227 61.300 -0.009 0.000 1.352 122 I CB 0.280 38.279 38.000 -0.001 0.000 1.431 122 I HN 0.077 nan 8.210 nan 0.000 0.543 123 P HA -0.028 nan 4.420 nan 0.000 0.261 123 P C -0.979 176.313 177.300 -0.015 0.000 1.183 123 P CA -0.026 63.063 63.100 -0.018 0.000 0.761 123 P CB 0.395 32.084 31.700 -0.018 0.000 0.785 124 D N 3.929 124.316 120.400 -0.021 0.000 2.453 124 D HA 0.339 4.982 4.640 0.005 0.000 0.223 124 D C -0.063 176.221 176.300 -0.026 0.000 1.183 124 D CA 0.205 54.195 54.000 -0.016 0.000 0.933 124 D CB -0.252 40.539 40.800 -0.016 0.000 1.038 124 D HN 0.247 nan 8.370 nan 0.000 0.513 125 L N 0.501 121.716 121.223 -0.014 0.000 2.409 125 L HA 0.649 4.992 4.340 0.005 0.000 0.262 125 L C -0.695 176.185 176.870 0.015 0.000 0.992 125 L CA -1.171 53.656 54.840 -0.023 0.000 0.817 125 L CB 2.212 44.244 42.059 -0.046 0.000 1.350 125 L HN -0.141 nan 8.230 nan 0.000 0.411 126 D N 1.661 122.071 120.400 0.015 0.000 2.469 126 D HA 0.614 5.257 4.640 0.005 0.000 0.251 126 D C -1.063 175.272 176.300 0.059 0.000 1.173 126 D CA -0.077 53.946 54.000 0.037 0.000 0.882 126 D CB 1.160 41.974 40.800 0.023 0.000 1.129 126 D HN 0.443 nan 8.370 nan 0.000 0.549 127 L N 1.656 122.934 121.223 0.091 0.000 2.400 127 L HA 0.872 5.215 4.340 0.005 0.000 0.264 127 L C 0.653 177.586 176.870 0.104 0.000 1.061 127 L CA -1.027 53.889 54.840 0.126 0.000 0.799 127 L CB 1.480 43.645 42.059 0.176 0.000 1.240 127 L HN 0.414 nan 8.230 nan 0.000 0.461 128 A N 0.718 123.605 122.820 0.111 0.000 2.282 128 A HA 0.759 5.082 4.320 0.005 0.000 0.324 128 A C 0.386 178.028 177.584 0.096 0.000 1.119 128 A CA 0.017 52.106 52.037 0.087 0.000 0.880 128 A CB 1.069 20.114 19.000 0.075 0.000 1.294 128 A HN 1.333 nan 8.150 nan 0.000 0.493 129 A N 0.427 123.296 122.820 0.081 0.000 2.869 129 A HA -0.122 4.201 4.320 0.005 0.000 0.280 129 A C -0.002 177.649 177.584 0.112 0.000 1.458 129 A CA 0.617 52.709 52.037 0.093 0.000 0.776 129 A CB -2.706 16.356 19.000 0.104 0.000 1.028 129 A HN 0.888 nan 8.150 nan 0.000 0.547 130 N N -0.178 118.573 118.700 0.084 0.000 2.497 130 N HA 0.495 5.239 4.740 0.005 0.000 0.268 130 N C -0.038 175.493 175.510 0.035 0.000 1.171 130 N CA 0.482 53.576 53.050 0.073 0.000 0.948 130 N CB 0.446 38.965 38.487 0.052 0.000 1.069 130 N HN 0.532 nan 8.380 nan 0.000 0.460 131 I N 0.642 121.215 120.570 0.005 0.000 2.863 131 I HA 0.523 4.696 4.170 0.005 0.000 0.311 131 I C 0.116 176.140 176.117 -0.155 0.000 1.026 131 I CA -0.964 60.268 61.300 -0.114 0.000 1.077 131 I CB 1.682 39.501 38.000 -0.301 0.000 1.262 131 I HN 0.085 nan 8.210 nan 0.000 0.461 132 V N 4.355 124.152 119.914 -0.195 0.000 2.971 132 V HA 0.643 4.766 4.120 0.005 0.000 0.309 132 V C -0.594 175.379 176.094 -0.201 0.000 1.130 132 V CA -0.600 61.594 62.300 -0.177 0.000 0.964 132 V CB 2.322 34.073 31.823 -0.119 0.000 1.029 132 V HN 0.561 nan 8.190 nan 0.000 0.427 133 L N 1.443 122.558 121.223 -0.180 0.000 2.775 133 L HA 0.484 4.827 4.340 0.005 0.000 0.263 133 L C -0.734 176.084 176.870 -0.087 0.000 1.017 133 L CA -0.582 54.179 54.840 -0.131 0.000 0.891 133 L CB 2.887 44.851 42.059 -0.158 0.000 1.482 133 L HN 0.654 nan 8.230 nan 0.000 0.410 134 E N 0.103 120.298 120.200 -0.008 0.000 2.331 134 E HA 0.143 4.496 4.350 0.005 0.000 0.272 134 E C 0.706 177.321 176.600 0.024 0.000 1.036 134 E CA 0.498 56.904 56.400 0.010 0.000 0.864 134 E CB 1.577 31.311 29.700 0.057 0.000 1.035 134 E HN 0.816 nan 8.360 nan 0.000 0.408 135 G N 2.017 110.842 108.800 0.042 0.000 2.507 135 G HA2 -0.344 3.620 3.960 0.005 0.000 0.221 135 G HA3 -0.344 3.620 3.960 0.005 0.000 0.221 135 G C 1.423 176.342 174.900 0.033 0.000 1.119 135 G CA 1.569 46.731 45.100 0.103 0.000 0.751 135 G HN 0.585 nan 8.290 nan 0.000 0.574 136 T N -0.942 113.585 114.554 -0.045 0.000 2.867 136 T HA -0.094 4.259 4.350 0.005 0.000 0.268 136 T C 2.043 176.617 174.700 -0.210 0.000 1.057 136 T CA 1.452 63.458 62.100 -0.158 0.000 1.136 136 T CB -0.296 68.403 68.868 -0.282 0.000 0.874 136 T HN 0.487 nan 8.240 nan 0.000 0.466 137 H N -0.168 118.906 119.070 0.006 0.000 2.520 137 H HA 0.227 4.781 4.556 -0.003 0.000 0.279 137 H C 2.163 177.501 175.328 0.015 0.000 0.990 137 H CA 0.314 56.365 56.048 0.005 0.000 1.288 137 H CB -0.043 29.713 29.762 -0.010 0.000 1.446 137 H HN 0.254 nan 8.280 nan 0.000 0.538 138 L N 1.987 123.276 121.223 0.110 0.000 2.056 138 L HA -0.148 4.196 4.340 0.005 0.000 0.207 138 L C 1.762 178.681 176.870 0.081 0.000 1.078 138 L CA 2.248 57.140 54.840 0.087 0.000 0.749 138 L CB -0.656 41.443 42.059 0.066 0.000 0.901 138 L HN 0.336 nan 8.230 nan 0.000 0.433 139 D N -1.454 118.980 120.400 0.056 0.000 2.183 139 D HA -0.199 4.445 4.640 0.005 0.000 0.203 139 D C 2.042 178.362 176.300 0.033 0.000 0.969 139 D CA 0.884 54.904 54.000 0.035 0.000 0.842 139 D CB -0.286 40.520 40.800 0.011 0.000 0.957 139 D HN 0.198 nan 8.370 nan 0.000 0.484 140 R N -0.035 120.486 120.500 0.036 0.000 2.189 140 R HA 0.097 4.441 4.340 0.005 0.000 0.223 140 R C 2.391 178.731 176.300 0.067 0.000 1.092 140 R CA 1.069 57.195 56.100 0.042 0.000 0.989 140 R CB -0.255 30.072 30.300 0.045 0.000 0.876 140 R HN 0.397 nan 8.270 nan 0.000 0.457 141 G N 0.975 109.829 108.800 0.089 0.000 2.408 141 G HA2 -0.144 3.820 3.960 0.005 0.000 0.215 141 G HA3 -0.144 3.820 3.960 0.005 0.000 0.215 141 G C 1.392 176.342 174.900 0.084 0.000 1.156 141 G CA 0.103 45.263 45.100 0.101 0.000 0.793 141 G HN 0.061 nan 8.290 nan 0.000 0.535 142 I N 0.746 121.360 120.570 0.073 0.000 2.226 142 I HA -0.093 4.080 4.170 0.005 0.000 0.245 142 I C 2.539 178.678 176.117 0.036 0.000 1.100 142 I CA 1.133 62.466 61.300 0.056 0.000 1.374 142 I CB -0.609 37.415 38.000 0.041 0.000 1.057 142 I HN 0.183 nan 8.210 nan 0.000 0.413 143 K N 0.725 121.142 120.400 0.029 0.000 2.280 143 K HA -0.102 4.221 4.320 0.005 0.000 0.202 143 K C 2.000 178.611 176.600 0.019 0.000 1.047 143 K CA 1.237 57.533 56.287 0.016 0.000 0.942 143 K CB 0.028 32.535 32.500 0.012 0.000 0.739 143 K HN 0.294 nan 8.250 nan 0.000 0.457 144 A N 0.344 123.183 122.820 0.031 0.000 2.081 144 A HA 0.121 4.445 4.320 0.005 0.000 0.214 144 A C 1.969 179.567 177.584 0.024 0.000 1.158 144 A CA 1.104 53.159 52.037 0.030 0.000 0.724 144 A CB 0.051 19.077 19.000 0.044 0.000 0.826 144 A HN 0.254 nan 8.150 nan 0.000 0.463 145 A N -0.732 122.104 122.820 0.027 0.000 2.267 145 A HA 0.184 4.507 4.320 0.005 0.000 0.213 145 A C 1.109 178.693 177.584 -0.000 0.000 1.192 145 A CA 0.698 52.745 52.037 0.016 0.000 0.851 145 A CB -0.181 18.839 19.000 0.034 0.000 0.881 145 A HN 0.262 nan 8.150 nan 0.000 0.494 146 D N -0.381 120.020 120.400 0.003 0.000 2.403 146 D HA -0.036 4.607 4.640 0.005 0.000 0.227 146 D C 1.058 177.346 176.300 -0.019 0.000 0.995 146 D CA 1.246 55.241 54.000 -0.008 0.000 0.928 146 D CB 0.018 40.815 40.800 -0.006 0.000 0.887 146 D HN 0.537 nan 8.370 nan 0.000 0.529 147 M N -2.647 116.941 119.600 -0.020 0.000 2.054 147 M HA 0.073 4.556 4.480 0.005 0.000 0.386 147 M C 1.162 177.443 176.300 -0.031 0.000 0.824 147 M CA 0.081 55.366 55.300 -0.025 0.000 1.140 147 M CB 1.514 34.104 32.600 -0.017 0.000 2.218 147 M HN -0.204 nan 8.290 nan 0.000 0.752 148 V N -1.227 118.668 119.914 -0.032 0.000 2.672 148 V HA 0.242 4.365 4.120 0.005 0.000 0.242 148 V C 0.821 176.880 176.094 -0.057 0.000 1.059 148 V CA 0.788 63.066 62.300 -0.036 0.000 1.081 148 V CB 0.926 32.735 31.823 -0.024 0.000 0.752 148 V HN 0.317 nan 8.190 nan 0.000 0.472 149 S N -1.026 114.629 115.700 -0.075 0.000 2.599 149 S HA 0.370 4.843 4.470 0.005 0.000 0.294 149 S C 0.216 174.712 174.600 -0.173 0.000 1.094 149 S CA -0.572 57.547 58.200 -0.135 0.000 0.931 149 S CB 1.851 64.979 63.200 -0.119 0.000 1.093 149 S HN 0.305 nan 8.310 nan 0.000 0.488 150 D N 0.691 120.887 120.400 -0.340 0.000 2.162 150 D HA 0.100 4.743 4.640 0.005 0.000 0.205 150 D C 0.038 176.207 176.300 -0.217 0.000 0.964 150 D CA 1.340 55.153 54.000 -0.311 0.000 0.847 150 D CB -0.002 40.568 40.800 -0.384 0.000 0.988 150 D HN 0.700 nan 8.370 nan 0.000 0.480 151 H N -0.981 118.109 119.070 0.034 0.000 2.533 151 H HA 0.537 5.097 4.556 0.005 0.000 0.343 151 H C -0.123 175.233 175.328 0.047 0.000 1.160 151 H CA -0.815 55.264 56.048 0.053 0.000 1.218 151 H CB 1.724 31.512 29.762 0.044 0.000 1.566 151 H HN -0.170 nan 8.280 nan 0.000 0.522 152 I N 2.040 122.722 120.570 0.187 0.000 2.353 152 I HA 0.227 4.400 4.170 0.005 0.000 0.293 152 I C 0.287 176.477 176.117 0.120 0.000 0.992 152 I CA -0.479 60.902 61.300 0.134 0.000 1.268 152 I CB 0.990 39.081 38.000 0.150 0.000 1.387 152 I HN 0.462 nan 8.210 nan 0.000 0.478 153 R N 6.061 126.594 120.500 0.055 0.000 2.410 153 R HA 0.432 4.775 4.340 0.005 0.000 0.288 153 R C -0.078 176.183 176.300 -0.064 0.000 1.051 153 R CA -0.422 55.674 56.100 -0.008 0.000 1.021 153 R CB 1.012 31.290 30.300 -0.037 0.000 1.032 153 R HN 0.605 nan 8.270 nan 0.000 0.481 154 L N 3.272 124.415 121.223 -0.134 0.000 3.110 154 L HA 0.299 4.642 4.340 0.005 0.000 0.266 154 L C 0.709 177.204 176.870 -0.624 0.000 1.257 154 L CA -0.414 54.158 54.840 -0.447 0.000 1.038 154 L CB -0.013 41.978 42.059 -0.115 0.000 1.395 154 L HN 0.491 nan 8.230 nan 0.000 0.566 155 R N 1.808 122.106 120.500 -0.337 0.000 3.097 155 R HA -0.052 4.291 4.340 0.005 0.000 0.253 155 R C -0.943 175.204 176.300 -0.256 0.000 0.766 155 R CA 0.303 56.275 56.100 -0.214 0.000 1.062 155 R CB 0.240 30.483 30.300 -0.094 0.000 0.935 155 R HN 0.053 nan 8.270 nan 0.000 0.388 156 V N 5.357 125.198 119.914 -0.122 0.000 2.769 156 V HA 0.168 4.291 4.120 0.005 0.000 0.312 156 V C -0.052 176.057 176.094 0.026 0.000 1.058 156 V CA 0.220 62.512 62.300 -0.012 0.000 0.952 156 V CB 1.645 33.518 31.823 0.083 0.000 1.019 156 V HN 1.136 nan 8.190 nan 0.000 0.445 157 D N 2.796 123.234 120.400 0.063 0.000 3.241 157 D HA -0.129 4.515 4.640 0.005 0.000 0.248 157 D C -0.034 176.293 176.300 0.044 0.000 1.093 157 D CA 0.837 54.868 54.000 0.052 0.000 0.940 157 D CB -0.927 39.895 40.800 0.038 0.000 0.980 157 D HN 0.907 nan 8.370 nan 0.000 0.421 158 G N 1.377 110.220 108.800 0.072 0.000 3.161 158 G HA2 0.681 4.644 3.960 0.005 0.000 0.328 158 G HA3 0.681 4.644 3.960 0.005 0.000 0.328 158 G C 0.892 175.827 174.900 0.059 0.000 1.037 158 G CA 0.256 45.401 45.100 0.076 0.000 1.416 158 G HN 1.667 nan 8.290 nan 0.000 0.486 159 A N 1.683 124.525 122.820 0.035 0.000 3.044 159 A HA -0.052 4.271 4.320 0.005 0.000 0.278 159 A C 0.790 178.391 177.584 0.029 0.000 1.407 159 A CA 1.185 53.238 52.037 0.028 0.000 0.743 159 A CB -2.182 16.836 19.000 0.030 0.000 1.040 159 A HN 1.306 nan 8.150 nan 0.000 0.491 160 E N -1.822 118.395 120.200 0.027 0.000 2.761 160 E HA -0.249 4.104 4.350 0.005 0.000 0.336 160 E C -0.003 176.619 176.600 0.037 0.000 1.352 160 E CA 1.313 57.729 56.400 0.027 0.000 1.145 160 E CB -1.118 28.595 29.700 0.022 0.000 1.750 160 E HN 1.310 nan 8.360 nan 0.000 0.556 161 E N 2.229 122.452 120.200 0.039 0.000 2.167 161 E HA 0.640 4.993 4.350 0.005 0.000 0.284 161 E C -0.766 175.871 176.600 0.061 0.000 1.016 161 E CA -0.148 56.282 56.400 0.050 0.000 0.817 161 E CB 1.862 31.585 29.700 0.040 0.000 1.080 161 E HN 0.289 nan 8.360 nan 0.000 0.397 162 T N 2.077 116.684 114.554 0.088 0.000 2.770 162 T HA 0.367 4.721 4.350 0.005 0.000 0.323 162 T C -1.743 173.050 174.700 0.156 0.000 1.683 162 T CA -0.812 61.346 62.100 0.095 0.000 1.024 162 T CB 0.651 69.577 68.868 0.097 0.000 1.557 162 T HN 0.451 nan 8.240 nan 0.000 0.494 163 F N 1.169 121.062 119.950 -0.094 0.000 2.588 163 F HA 0.740 5.271 4.527 0.007 0.000 0.314 163 F C -0.891 174.766 175.800 -0.239 0.000 1.069 163 F CA -0.326 57.624 58.000 -0.082 0.000 0.931 163 F CB 1.752 40.707 39.000 -0.075 0.000 1.260 163 F HN 0.579 nan 8.300 nan 0.000 0.465 164 H N 5.538 124.394 119.070 -0.356 0.000 3.137 164 H HA 0.387 4.947 4.556 0.007 0.000 0.336 164 H C -1.193 174.000 175.328 -0.226 0.000 1.055 164 H CA -0.431 55.535 56.048 -0.138 0.000 1.349 164 H CB 1.984 31.686 29.762 -0.100 0.000 1.939 164 H HN 0.518 nan 8.280 nan 0.000 0.487 165 I N 3.928 124.557 120.570 0.097 0.000 2.377 165 I HA 0.174 4.347 4.170 0.005 0.000 0.282 165 I C 0.138 176.308 176.117 0.089 0.000 1.091 165 I CA -0.339 61.006 61.300 0.075 0.000 1.207 165 I CB 0.418 38.511 38.000 0.156 0.000 1.429 165 I HN 0.414 nan 8.210 nan 0.000 0.491 166 E N 4.539 124.770 120.200 0.051 0.000 2.281 166 E HA 0.893 5.246 4.350 0.005 0.000 0.262 166 E C -0.891 175.714 176.600 0.008 0.000 0.933 166 E CA -1.284 55.132 56.400 0.027 0.000 0.809 166 E CB 2.592 32.283 29.700 -0.014 0.000 1.242 166 E HN 0.436 nan 8.360 nan 0.000 0.418 167 A N 1.802 124.620 122.820 -0.004 0.000 2.446 167 A HA 0.312 4.635 4.320 0.005 0.000 0.282 167 A C -0.919 176.647 177.584 -0.030 0.000 1.102 167 A CA -0.845 51.181 52.037 -0.018 0.000 0.737 167 A CB 1.071 20.056 19.000 -0.025 0.000 1.212 167 A HN 0.519 nan 8.150 nan 0.000 0.434 168 E N 1.020 121.201 120.200 -0.031 0.000 2.249 168 E HA 0.621 4.974 4.350 0.005 0.000 0.280 168 E C 0.123 176.700 176.600 -0.039 0.000 1.016 168 E CA -0.043 56.338 56.400 -0.031 0.000 0.830 168 E CB 2.188 31.872 29.700 -0.026 0.000 1.081 168 E HN 0.869 nan 8.360 nan 0.000 0.395 169 G N 1.347 110.126 108.800 -0.035 0.000 2.692 169 G HA2 0.204 4.167 3.960 0.005 0.000 0.291 169 G HA3 0.204 4.167 3.960 0.005 0.000 0.291 169 G C -1.132 173.752 174.900 -0.026 0.000 1.423 169 G CA -0.908 44.170 45.100 -0.037 0.000 0.843 169 G HN 0.498 nan 8.290 nan 0.000 0.486 170 D N -0.472 119.914 120.400 -0.022 0.000 2.581 170 D HA 0.217 4.860 4.640 0.005 0.000 0.238 170 D C 1.077 177.368 176.300 -0.016 0.000 1.145 170 D CA 1.682 55.672 54.000 -0.017 0.000 0.866 170 D CB 0.376 41.168 40.800 -0.014 0.000 1.151 170 D HN 0.719 nan 8.370 nan 0.000 0.500 171 T N 2.158 116.704 114.554 -0.014 0.000 4.093 171 T HA -0.243 4.110 4.350 0.005 0.000 0.334 171 T C -1.108 173.584 174.700 -0.013 0.000 0.773 171 T CA 1.447 63.539 62.100 -0.013 0.000 1.900 171 T CB -1.198 67.664 68.868 -0.011 0.000 1.911 171 T HN 0.779 nan 8.240 nan 0.000 0.844 172 D N 0.066 120.457 120.400 -0.016 0.000 2.747 172 D HA 0.477 5.120 4.640 0.005 0.000 0.218 172 D C -1.142 175.147 176.300 -0.018 0.000 1.230 172 D CA -0.448 53.543 54.000 -0.015 0.000 0.774 172 D CB 1.383 42.174 40.800 -0.015 0.000 1.667 172 D HN 0.127 nan 8.370 nan 0.000 0.499 173 D N -0.420 119.970 120.400 -0.016 0.000 2.867 173 D HA 0.753 5.396 4.640 0.005 0.000 0.308 173 D C -1.053 175.240 176.300 -0.011 0.000 1.202 173 D CA -0.611 53.378 54.000 -0.018 0.000 1.035 173 D CB 2.020 42.806 40.800 -0.023 0.000 1.427 173 D HN 0.134 nan 8.370 nan 0.000 0.570 174 V N -0.209 119.700 119.914 -0.009 0.000 3.036 174 V HA 0.455 4.578 4.120 0.005 0.000 0.280 174 V C -2.252 173.849 176.094 0.012 0.000 1.497 174 V CA -0.508 61.796 62.300 0.006 0.000 0.982 174 V CB 2.357 34.187 31.823 0.011 0.000 1.171 174 V HN 0.597 nan 8.190 nan 0.000 0.444 175 D N 4.390 124.812 120.400 0.035 0.000 2.964 175 D HA 0.569 5.212 4.640 0.005 0.000 0.234 175 D C -1.541 174.844 176.300 0.142 0.000 1.223 175 D CA -0.356 53.688 54.000 0.073 0.000 0.889 175 D CB 1.843 42.651 40.800 0.014 0.000 1.609 175 D HN 0.526 nan 8.370 nan 0.000 0.523 176 L N 2.864 124.216 121.223 0.215 0.000 2.305 176 L HA 0.445 4.788 4.340 0.005 0.000 0.284 176 L C 0.033 177.006 176.870 0.170 0.000 1.013 176 L CA -0.730 54.208 54.840 0.164 0.000 0.819 176 L CB 1.047 43.185 42.059 0.133 0.000 1.227 176 L HN 0.499 nan 8.230 nan 0.000 0.417 177 S N 4.488 120.239 115.700 0.085 0.000 2.438 177 S HA 0.763 5.236 4.470 0.005 0.000 0.293 177 S C -0.382 174.137 174.600 -0.135 0.000 1.141 177 S CA -0.711 57.426 58.200 -0.105 0.000 1.080 177 S CB 1.218 64.490 63.200 0.120 0.000 0.978 177 S HN 0.473 nan 8.310 nan 0.000 0.479 178 L N 3.661 124.754 121.223 -0.217 0.000 2.442 178 L HA 0.460 4.803 4.340 0.005 0.000 0.261 178 L C -2.482 174.340 176.870 -0.080 0.000 1.000 178 L CA -1.803 52.975 54.840 -0.103 0.000 0.882 178 L CB 1.220 43.245 42.059 -0.056 0.000 1.207 178 L HN 0.442 nan 8.230 nan 0.000 0.443 179 P HA 0.258 nan 4.420 nan 0.000 0.288 179 P C -2.001 175.273 177.300 -0.042 0.000 1.291 179 P CA -0.881 62.196 63.100 -0.039 0.000 0.766 179 P CB 0.133 31.815 31.700 -0.030 0.000 1.242 180 P HA -0.117 nan 4.420 nan 0.000 0.199 180 P C -0.237 177.038 177.300 -0.042 0.000 1.085 180 P CA 1.271 64.352 63.100 -0.031 0.000 0.924 180 P CB -0.877 30.812 31.700 -0.019 0.000 0.736 181 A N 0.532 123.332 122.820 -0.034 0.000 2.570 181 A HA -0.122 4.201 4.320 0.005 0.000 0.274 181 A C 0.444 177.999 177.584 -0.048 0.000 0.943 181 A CA 1.059 53.075 52.037 -0.036 0.000 0.983 181 A CB -1.618 17.364 19.000 -0.029 0.000 0.802 181 A HN 0.579 nan 8.150 nan 0.000 0.456 182 D N -0.303 120.071 120.400 -0.045 0.000 2.760 182 D HA -0.118 4.525 4.640 0.005 0.000 0.244 182 D C -0.511 175.747 176.300 -0.070 0.000 1.123 182 D CA 1.491 55.461 54.000 -0.051 0.000 0.719 182 D CB -1.080 39.689 40.800 -0.052 0.000 1.045 182 D HN 0.945 nan 8.370 nan 0.000 0.426 183 L N 2.217 123.401 121.223 -0.065 0.000 2.685 183 L HA 0.421 4.764 4.340 0.005 0.000 0.297 183 L C 1.236 178.063 176.870 -0.072 0.000 1.367 183 L CA -0.345 54.446 54.840 -0.082 0.000 0.703 183 L CB -0.053 41.949 42.059 -0.096 0.000 1.039 183 L HN 0.334 nan 8.230 nan 0.000 0.529 184 I N -0.890 119.645 120.570 -0.057 0.000 3.631 184 I HA -0.484 3.689 4.170 0.005 0.000 0.175 184 I C 0.820 176.908 176.117 -0.048 0.000 0.622 184 I CA 1.954 63.225 61.300 -0.049 0.000 1.156 184 I CB -0.925 37.043 38.000 -0.053 0.000 0.973 184 I HN 0.677 nan 8.210 nan 0.000 0.280 185 S N -0.813 114.852 115.700 -0.057 0.000 2.567 185 S HA 0.804 5.277 4.470 0.005 0.000 0.270 185 S C -1.026 173.543 174.600 -0.051 0.000 1.152 185 S CA -0.949 57.222 58.200 -0.048 0.000 0.835 185 S CB 1.899 65.072 63.200 -0.046 0.000 1.115 185 S HN 0.192 nan 8.310 nan 0.000 0.459 186 I N 1.120 121.669 120.570 -0.035 0.000 3.095 186 I HA 0.587 4.760 4.170 0.005 0.000 0.310 186 I C -1.204 174.907 176.117 -0.010 0.000 1.196 186 I CA -0.670 60.614 61.300 -0.026 0.000 0.985 186 I CB 2.394 40.383 38.000 -0.018 0.000 1.250 186 I HN 0.607 nan 8.210 nan 0.000 0.446 187 E N 2.980 123.183 120.200 0.004 0.000 2.373 187 E HA 0.456 4.809 4.350 0.005 0.000 0.251 187 E C -1.323 175.296 176.600 0.030 0.000 0.923 187 E CA -0.559 55.851 56.400 0.016 0.000 0.798 187 E CB 1.963 31.676 29.700 0.022 0.000 1.303 187 E HN 0.661 nan 8.360 nan 0.000 0.412 188 A N 3.289 126.125 122.820 0.027 0.000 2.666 188 A HA 0.635 4.958 4.320 0.005 0.000 0.312 188 A C 0.468 178.074 177.584 0.037 0.000 1.471 188 A CA 0.281 52.339 52.037 0.035 0.000 1.134 188 A CB 0.184 19.200 19.000 0.026 0.000 1.129 188 A HN 0.486 nan 8.150 nan 0.000 0.539 189 G N -0.068 108.761 108.800 0.049 0.000 3.107 189 G HA2 0.559 4.522 3.960 0.005 0.000 0.232 189 G HA3 0.559 4.522 3.960 0.005 0.000 0.232 189 G C 0.618 175.547 174.900 0.049 0.000 1.339 189 G CA 0.167 45.296 45.100 0.049 0.000 1.033 189 G HN 0.974 nan 8.290 nan 0.000 0.567 190 A N -1.439 121.409 122.820 0.046 0.000 2.229 190 A HA 0.713 5.036 4.320 0.005 0.000 0.211 190 A C 1.392 178.993 177.584 0.029 0.000 1.193 190 A CA 1.150 53.208 52.037 0.035 0.000 0.879 190 A CB -0.350 18.666 19.000 0.027 0.000 0.911 190 A HN 1.403 nan 8.150 nan 0.000 0.492 191 A N 1.368 124.212 122.820 0.041 0.000 2.371 191 A HA 0.517 4.840 4.320 0.005 0.000 0.257 191 A C -0.607 176.985 177.584 0.015 0.000 1.089 191 A CA 0.137 52.187 52.037 0.022 0.000 0.794 191 A CB 0.101 19.131 19.000 0.050 0.000 1.029 191 A HN 0.489 nan 8.150 nan 0.000 0.488 192 D N 0.263 120.641 120.400 -0.037 0.000 2.819 192 D HA 0.652 5.295 4.640 0.005 0.000 0.232 192 D C -0.963 175.275 176.300 -0.103 0.000 1.160 192 D CA -0.399 53.560 54.000 -0.069 0.000 0.858 192 D CB 1.357 42.105 40.800 -0.087 0.000 1.610 192 D HN 0.226 nan 8.370 nan 0.000 0.481 193 S N 0.754 116.401 115.700 -0.089 0.000 2.588 193 S HA 0.545 5.019 4.470 0.005 0.000 0.275 193 S C -0.796 173.644 174.600 -0.266 0.000 1.130 193 S CA -0.939 57.142 58.200 -0.198 0.000 0.855 193 S CB 1.583 64.722 63.200 -0.102 0.000 1.116 193 S HN 0.437 nan 8.310 nan 0.000 0.472 194 L N 1.646 122.557 121.223 -0.520 0.000 2.344 194 L HA 0.722 5.065 4.340 0.005 0.000 0.272 194 L C -1.270 175.055 176.870 -0.910 0.000 1.035 194 L CA -0.176 54.400 54.840 -0.441 0.000 0.807 194 L CB 1.044 42.924 42.059 -0.299 0.000 1.237 194 L HN 0.743 nan 8.230 nan 0.000 0.442 195 F N -0.696 119.271 119.950 0.029 0.000 2.686 195 F HA 0.206 4.736 4.527 0.005 0.000 0.311 195 F C 0.121 175.988 175.800 0.112 0.000 1.128 195 F CA -0.781 57.250 58.000 0.053 0.000 0.946 195 F CB 1.958 40.997 39.000 0.065 0.000 1.336 195 F HN 0.310 nan 8.300 nan 0.000 0.457 196 S N 2.671 118.574 115.700 0.338 0.000 2.439 196 S HA 0.252 4.726 4.470 0.005 0.000 0.282 196 S C 1.043 175.805 174.600 0.269 0.000 1.170 196 S CA -0.783 57.609 58.200 0.319 0.000 1.054 196 S CB 0.484 63.876 63.200 0.321 0.000 0.956 196 S HN 0.790 nan 8.310 nan 0.000 0.490 197 L N 3.337 124.686 121.223 0.210 0.000 2.127 197 L HA -0.044 4.299 4.340 0.005 0.000 0.211 197 L C 1.967 178.884 176.870 0.077 0.000 1.089 197 L CA 2.053 56.968 54.840 0.124 0.000 0.757 197 L CB -0.551 41.551 42.059 0.073 0.000 0.899 197 L HN 0.673 nan 8.230 nan 0.000 0.434 198 D N 0.238 120.676 120.400 0.063 0.000 2.084 198 D HA -0.266 4.377 4.640 0.005 0.000 0.194 198 D C 1.849 178.110 176.300 -0.064 0.000 0.990 198 D CA 1.735 55.711 54.000 -0.041 0.000 0.826 198 D CB -0.389 40.343 40.800 -0.113 0.000 0.971 198 D HN 0.583 nan 8.370 nan 0.000 0.453 199 Y N 0.134 120.453 120.300 0.032 0.000 2.680 199 Y HA 0.011 4.564 4.550 0.005 0.000 0.303 199 Y C 2.042 177.921 175.900 -0.036 0.000 1.166 199 Y CA 0.123 58.230 58.100 0.012 0.000 1.344 199 Y CB 0.162 38.649 38.460 0.045 0.000 1.002 199 Y HN 0.039 nan 8.280 nan 0.000 0.537 200 L N -1.501 119.768 121.223 0.077 0.000 2.425 200 L HA -0.006 4.338 4.340 0.005 0.000 0.215 200 L C 2.128 178.957 176.870 -0.067 0.000 1.065 200 L CA 0.300 55.133 54.840 -0.011 0.000 0.842 200 L CB -0.150 41.931 42.059 0.036 0.000 1.033 200 L HN -0.048 nan 8.230 nan 0.000 0.474 201 K N 0.614 120.986 120.400 -0.046 0.000 2.001 201 K HA -0.211 4.113 4.320 0.005 0.000 0.214 201 K C 1.584 178.129 176.600 -0.092 0.000 1.050 201 K CA 1.957 58.206 56.287 -0.063 0.000 0.934 201 K CB -0.140 32.322 32.500 -0.063 0.000 0.718 201 K HN 0.163 nan 8.250 nan 0.000 0.443 202 D N 0.217 120.557 120.400 -0.100 0.000 2.221 202 D HA -0.150 4.493 4.640 0.005 0.000 0.204 202 D C 1.813 178.027 176.300 -0.142 0.000 0.982 202 D CA 1.192 55.133 54.000 -0.098 0.000 0.857 202 D CB 0.030 40.785 40.800 -0.074 0.000 0.934 202 D HN 0.288 nan 8.370 nan 0.000 0.475 203 M N -0.385 119.070 119.600 -0.243 0.000 2.216 203 M HA -0.042 4.441 4.480 0.005 0.000 0.264 203 M C 0.848 176.918 176.300 -0.383 0.000 1.080 203 M CA 0.909 55.896 55.300 -0.522 0.000 1.153 203 M CB -0.030 32.101 32.600 -0.782 0.000 1.356 203 M HN -0.168 nan 8.290 nan 0.000 0.432 204 N N 0.302 118.866 118.700 -0.227 0.000 2.214 204 N HA 0.058 4.801 4.740 0.005 0.000 0.214 204 N C 0.984 176.437 175.510 -0.094 0.000 1.132 204 N CA 0.217 53.184 53.050 -0.138 0.000 0.856 204 N CB 0.112 38.563 38.487 -0.060 0.000 1.020 204 N HN 0.247 nan 8.380 nan 0.000 0.509 205 K N 0.359 120.697 120.400 -0.102 0.000 2.365 205 K HA 0.111 4.434 4.320 0.005 0.000 0.199 205 K C 1.092 177.651 176.600 -0.069 0.000 1.045 205 K CA 0.708 56.952 56.287 -0.072 0.000 0.962 205 K CB 0.182 32.640 32.500 -0.069 0.000 0.759 205 K HN 0.103 nan 8.250 nan 0.000 0.469 206 A N 0.461 123.227 122.820 -0.090 0.000 2.348 206 A HA 0.229 4.552 4.320 0.005 0.000 0.224 206 A C 0.067 177.599 177.584 -0.088 0.000 1.227 206 A CA -0.198 51.790 52.037 -0.082 0.000 0.885 206 A CB 0.282 19.231 19.000 -0.085 0.000 0.933 206 A HN 0.170 nan 8.150 nan 0.000 0.506 207 I N 0.556 121.075 120.570 -0.086 0.000 2.503 207 I HA 0.312 4.485 4.170 0.005 0.000 0.277 207 I C -2.082 174.024 176.117 -0.017 0.000 1.078 207 I CA -1.884 59.383 61.300 -0.055 0.000 1.184 207 I CB 1.332 39.301 38.000 -0.053 0.000 1.353 207 I HN -0.067 nan 8.210 nan 0.000 0.490 208 P HA -0.007 nan 4.420 nan 0.000 0.201 208 P C 0.170 177.452 177.300 -0.029 0.000 0.995 208 P CA 1.211 64.295 63.100 -0.026 0.000 0.866 208 P CB 0.223 31.907 31.700 -0.027 0.000 0.652 209 T N -4.466 110.071 114.554 -0.029 0.000 2.906 209 T HA 0.485 4.839 4.350 0.005 0.000 0.295 209 T C -0.820 173.874 174.700 -0.010 0.000 1.061 209 T CA -0.656 61.419 62.100 -0.043 0.000 1.000 209 T CB 1.545 70.371 68.868 -0.069 0.000 1.103 209 T HN 0.267 nan 8.240 nan 0.000 0.486 210 D N -0.793 119.604 120.400 -0.006 0.000 3.091 210 D HA -0.106 4.538 4.640 0.005 0.000 0.216 210 D C 0.043 176.369 176.300 0.044 0.000 1.129 210 D CA 1.131 55.139 54.000 0.013 0.000 0.913 210 D CB -1.574 39.229 40.800 0.006 0.000 1.101 210 D HN 1.118 nan 8.370 nan 0.000 0.426 211 A N 0.666 123.536 122.820 0.083 0.000 2.287 211 A HA 0.483 4.806 4.320 0.005 0.000 0.317 211 A C 0.259 177.874 177.584 0.053 0.000 1.220 211 A CA -0.423 51.712 52.037 0.163 0.000 0.835 211 A CB 1.113 20.343 19.000 0.382 0.000 1.180 211 A HN 0.067 nan 8.150 nan 0.000 0.500 212 E N 1.421 121.592 120.200 -0.050 0.000 2.417 212 E HA 0.276 4.629 4.350 0.005 0.000 0.261 212 E C -0.746 175.587 176.600 -0.444 0.000 1.000 212 E CA 0.211 56.513 56.400 -0.164 0.000 0.919 212 E CB 0.644 30.274 29.700 -0.117 0.000 0.955 212 E HN 0.421 nan 8.360 nan 0.000 0.455 213 V N 3.940 123.613 119.914 -0.401 0.000 2.435 213 V HA 0.247 4.371 4.120 0.005 0.000 0.290 213 V C 0.239 176.138 176.094 -0.325 0.000 1.030 213 V CA -0.597 61.359 62.300 -0.574 0.000 0.881 213 V CB 1.671 33.303 31.823 -0.317 0.000 0.983 213 V HN 0.777 nan 8.190 nan 0.000 0.445 214 T N 2.190 116.578 114.554 -0.276 0.000 2.786 214 T HA 0.685 5.038 4.350 0.005 0.000 0.283 214 T C -0.789 173.892 174.700 -0.032 0.000 0.992 214 T CA -0.625 61.412 62.100 -0.105 0.000 0.954 214 T CB 1.268 70.130 68.868 -0.010 0.000 0.934 214 T HN 0.314 nan 8.240 nan 0.000 0.440 215 V N 3.549 123.452 119.914 -0.018 0.000 2.334 215 V HA 0.383 4.506 4.120 0.005 0.000 0.281 215 V C 0.439 176.598 176.094 0.108 0.000 1.016 215 V CA -0.880 61.452 62.300 0.053 0.000 0.832 215 V CB 0.867 32.750 31.823 0.099 0.000 0.999 215 V HN 0.955 nan 8.190 nan 0.000 0.439 216 E N 4.551 124.826 120.200 0.125 0.000 2.081 216 E HA 0.175 4.528 4.350 0.005 0.000 0.270 216 E C -0.776 175.929 176.600 0.175 0.000 1.180 216 E CA -0.268 56.221 56.400 0.148 0.000 0.926 216 E CB 0.702 30.499 29.700 0.161 0.000 1.035 216 E HN 0.368 nan 8.360 nan 0.000 0.418 217 L N 3.053 124.384 121.223 0.180 0.000 2.292 217 L HA 0.528 4.872 4.340 0.005 0.000 0.284 217 L C 0.566 177.540 176.870 0.174 0.000 1.065 217 L CA 0.357 55.317 54.840 0.201 0.000 0.806 217 L CB 1.140 43.333 42.059 0.225 0.000 1.175 217 L HN 0.617 nan 8.230 nan 0.000 0.431 218 G N 3.663 112.570 108.800 0.179 0.000 2.975 218 G HA2 0.523 4.486 3.960 0.005 0.000 0.291 218 G HA3 0.523 4.486 3.960 0.005 0.000 0.291 218 G C -1.260 173.624 174.900 -0.026 0.000 1.334 218 G CA -0.476 44.722 45.100 0.164 0.000 0.843 218 G HN 0.508 nan 8.290 nan 0.000 0.548 219 E N 0.733 120.787 120.200 -0.242 0.000 2.109 219 E HA 0.265 4.618 4.350 0.005 0.000 0.278 219 E C -0.526 175.449 176.600 -1.042 0.000 0.954 219 E CA -0.464 55.657 56.400 -0.465 0.000 0.779 219 E CB 1.978 31.496 29.700 -0.304 0.000 1.093 219 E HN 0.743 nan 8.360 nan 0.000 0.401 220 E N 2.305 122.113 120.200 -0.654 0.000 2.228 220 E HA -0.220 4.133 4.350 0.005 0.000 0.213 220 E C -1.505 174.750 176.600 -0.575 0.000 1.282 220 E CA 0.408 56.459 56.400 -0.581 0.000 0.707 220 E CB -1.021 28.412 29.700 -0.444 0.000 1.150 220 E HN 0.446 nan 8.360 nan 0.000 0.362 221 F N -1.022 118.949 119.950 0.036 0.000 2.650 221 F HA 0.506 5.036 4.527 0.005 0.000 0.320 221 F C -2.106 173.881 175.800 0.311 0.000 1.091 221 F CA -2.843 55.224 58.000 0.111 0.000 0.962 221 F CB 1.342 40.400 39.000 0.097 0.000 1.363 221 F HN -0.186 nan 8.300 nan 0.000 0.482 222 P HA -0.023 nan 4.420 nan 0.000 0.258 222 P C -0.492 176.992 177.300 0.307 0.000 1.187 222 P CA 0.487 63.848 63.100 0.434 0.000 0.767 222 P CB 0.494 32.328 31.700 0.223 0.000 0.770 223 V N 6.106 126.101 119.914 0.135 0.000 2.614 223 V HA 0.084 4.207 4.120 0.005 0.000 0.291 223 V C 0.423 176.460 176.094 -0.095 0.000 1.049 223 V CA 0.067 62.357 62.300 -0.017 0.000 1.038 223 V CB 0.261 31.966 31.823 -0.196 0.000 0.980 223 V HN 0.383 nan 8.190 nan 0.000 0.481 224 K N 6.789 127.178 120.400 -0.018 0.000 2.211 224 K HA 0.516 4.839 4.320 0.005 0.000 0.275 224 K C -1.078 175.455 176.600 -0.111 0.000 1.024 224 K CA -0.330 55.899 56.287 -0.096 0.000 0.887 224 K CB 1.312 33.755 32.500 -0.095 0.000 1.084 224 K HN 0.577 nan 8.250 nan 0.000 0.463 225 L N 4.702 125.851 121.223 -0.123 0.000 2.294 225 L HA 0.295 4.638 4.340 0.005 0.000 0.283 225 L C -0.172 176.645 176.870 -0.088 0.000 1.015 225 L CA -0.734 54.092 54.840 -0.023 0.000 0.831 225 L CB 0.712 42.867 42.059 0.159 0.000 1.217 225 L HN 0.488 nan 8.230 nan 0.000 0.420 226 H N 3.641 122.732 119.070 0.036 0.000 2.517 226 H HA 0.390 4.949 4.556 0.005 0.000 0.317 226 H C -1.223 174.096 175.328 -0.016 0.000 1.080 226 H CA -0.153 55.913 56.048 0.030 0.000 1.301 226 H CB 1.592 31.348 29.762 -0.011 0.000 1.425 226 H HN 0.427 nan 8.280 nan 0.000 0.471 227 Y N 0.631 120.994 120.300 0.104 0.000 2.581 227 Y HA 0.187 4.740 4.550 0.004 0.000 0.345 227 Y C -0.148 175.773 175.900 0.035 0.000 1.036 227 Y CA -0.615 57.520 58.100 0.060 0.000 1.042 227 Y CB 2.271 40.763 38.460 0.054 0.000 1.289 227 Y HN 0.482 nan 8.280 nan 0.000 0.471 228 Q N 3.764 123.717 119.800 0.255 0.000 3.484 228 Q HA 0.264 4.607 4.340 0.005 0.000 0.255 228 Q C 0.311 176.399 176.000 0.147 0.000 0.909 228 Q CA -0.083 55.801 55.803 0.135 0.000 0.774 228 Q CB 0.935 29.709 28.738 0.061 0.000 1.431 228 Q HN 0.724 nan 8.270 nan 0.000 0.423 229 I N -0.220 120.444 120.570 0.157 0.000 2.248 229 I HA -0.305 3.868 4.170 0.005 0.000 0.248 229 I C 1.585 177.725 176.117 0.037 0.000 1.107 229 I CA 1.753 63.106 61.300 0.088 0.000 1.373 229 I CB -0.690 37.299 38.000 -0.018 0.000 1.055 229 I HN 0.460 nan 8.210 nan 0.000 0.418 230 A N 0.341 123.168 122.820 0.012 0.000 3.469 230 A HA 0.133 4.457 4.320 0.005 0.000 0.198 230 A C 1.785 179.365 177.584 -0.008 0.000 2.008 230 A CA -0.106 51.926 52.037 -0.008 0.000 1.746 230 A CB -0.365 18.617 19.000 -0.030 0.000 1.237 230 A HN 0.191 nan 8.150 nan 0.000 0.358 231 E N -0.548 119.639 120.200 -0.021 0.000 2.502 231 E HA 0.245 4.599 4.350 0.005 0.000 0.194 231 E C 0.350 176.942 176.600 -0.012 0.000 1.062 231 E CA 0.492 56.882 56.400 -0.017 0.000 0.867 231 E CB 0.160 29.846 29.700 -0.024 0.000 0.888 231 E HN 0.953 nan 8.360 nan 0.000 0.510 232 G N 1.685 110.480 108.800 -0.008 0.000 2.189 232 G HA2 -0.178 3.785 3.960 0.005 0.000 0.113 232 G HA3 -0.178 3.785 3.960 0.005 0.000 0.113 232 G C 0.355 175.245 174.900 -0.016 0.000 1.038 232 G CA 0.001 45.099 45.100 -0.002 0.000 0.704 232 G HN 0.178 nan 8.290 nan 0.000 0.490 233 M N -0.107 119.475 119.600 -0.030 0.000 2.771 233 M HA 0.591 5.074 4.480 0.005 0.000 0.341 233 M C 0.650 176.911 176.300 -0.065 0.000 1.226 233 M CA 0.185 55.449 55.300 -0.061 0.000 0.955 233 M CB 0.961 33.502 32.600 -0.098 0.000 1.318 233 M HN 0.709 nan 8.290 nan 0.000 0.514 234 G N -0.294 108.491 108.800 -0.026 0.000 2.601 234 G HA2 0.648 4.611 3.960 0.005 0.000 0.291 234 G HA3 0.648 4.611 3.960 0.005 0.000 0.291 234 G C -1.624 173.291 174.900 0.024 0.000 1.456 234 G CA -0.452 44.635 45.100 -0.023 0.000 0.804 234 G HN 0.035 nan 8.290 nan 0.000 0.499 235 T N 0.300 114.867 114.554 0.022 0.000 2.907 235 T HA 0.701 5.054 4.350 0.005 0.000 0.292 235 T C -0.381 174.333 174.700 0.023 0.000 1.043 235 T CA -0.384 61.756 62.100 0.067 0.000 1.003 235 T CB 1.395 70.306 68.868 0.071 0.000 1.084 235 T HN 0.978 nan 8.240 nan 0.000 0.483 236 I N -0.663 119.935 120.570 0.047 0.000 2.531 236 I HA 0.466 4.639 4.170 0.005 0.000 0.283 236 I C -0.760 175.304 176.117 -0.089 0.000 1.083 236 I CA -0.783 60.460 61.300 -0.096 0.000 1.071 236 I CB 1.696 39.640 38.000 -0.093 0.000 1.210 236 I HN 0.355 nan 8.210 nan 0.000 0.450 237 T N 5.191 119.606 114.554 -0.231 0.000 2.733 237 T HA 0.460 4.813 4.350 0.005 0.000 0.294 237 T C -0.882 173.620 174.700 -0.330 0.000 0.956 237 T CA 0.039 62.007 62.100 -0.221 0.000 0.987 237 T CB 0.155 68.898 68.868 -0.207 0.000 0.920 237 T HN 0.371 nan 8.240 nan 0.000 0.470 238 Y N 2.676 122.929 120.300 -0.077 0.000 2.328 238 Y HA 0.507 5.060 4.550 0.005 0.000 0.337 238 Y C 0.246 176.076 175.900 -0.117 0.000 0.966 238 Y CA -0.879 57.176 58.100 -0.076 0.000 1.136 238 Y CB 1.515 39.945 38.460 -0.050 0.000 1.170 238 Y HN 0.450 nan 8.280 nan 0.000 0.470 239 M N 5.316 124.940 119.600 0.039 0.000 2.167 239 M HA 0.429 4.912 4.480 0.005 0.000 0.333 239 M C -1.468 174.820 176.300 -0.019 0.000 1.030 239 M CA -0.653 54.630 55.300 -0.028 0.000 0.963 239 M CB 1.096 33.687 32.600 -0.014 0.000 1.589 239 M HN 0.628 nan 8.290 nan 0.000 0.431 240 L N 3.498 124.643 121.223 -0.130 0.000 2.334 240 L HA 0.803 5.146 4.340 0.005 0.000 0.273 240 L C -0.156 176.858 176.870 0.240 0.000 1.013 240 L CA -0.557 54.272 54.840 -0.019 0.000 0.816 240 L CB 1.675 43.706 42.059 -0.045 0.000 1.278 240 L HN 0.794 nan 8.230 nan 0.000 0.431 241 A N 5.846 128.788 122.820 0.204 0.000 2.548 241 A HA 0.323 4.646 4.320 0.005 0.000 0.247 241 A C -2.302 175.452 177.584 0.283 0.000 1.067 241 A CA -0.700 51.459 52.037 0.203 0.000 0.757 241 A CB -0.740 18.278 19.000 0.030 0.000 0.996 241 A HN 0.549 nan 8.150 nan 0.000 0.504 242 P HA 0.186 nan 4.420 nan 0.000 0.278 242 P C -0.097 177.048 177.300 -0.259 0.000 1.270 242 P CA 0.186 63.095 63.100 -0.319 0.000 0.800 242 P CB 0.389 31.974 31.700 -0.192 0.000 1.142 243 R N -0.363 119.934 120.500 -0.339 0.000 2.680 243 R HA 0.401 4.744 4.340 0.005 0.000 0.269 243 R C -0.611 175.552 176.300 -0.230 0.000 1.026 243 R CA -0.939 55.003 56.100 -0.263 0.000 0.889 243 R CB 0.771 30.878 30.300 -0.321 0.000 1.241 243 R HN 0.360 nan 8.270 nan 0.000 0.463 244 I N 2.330 122.796 120.570 -0.173 0.000 2.683 244 I HA -0.081 4.093 4.170 0.005 0.000 0.286 244 I C 1.395 177.428 176.117 -0.140 0.000 1.175 244 I CA 0.720 61.938 61.300 -0.137 0.000 1.429 244 I CB 0.549 38.491 38.000 -0.096 0.000 1.371 244 I HN 0.560 nan 8.210 nan 0.000 0.569 245 Q N 4.307 124.025 119.800 -0.137 0.000 2.239 245 Q HA 0.030 4.374 4.340 0.005 0.000 0.219 245 Q C -0.022 175.929 176.000 -0.082 0.000 0.901 245 Q CA -0.232 55.498 55.803 -0.122 0.000 0.949 245 Q CB 0.167 28.820 28.738 -0.143 0.000 1.038 245 Q HN 0.721 nan 8.270 nan 0.000 0.458 246 S N 0.038 115.699 115.700 -0.066 0.000 2.416 246 S HA 0.516 4.989 4.470 0.005 0.000 0.287 246 S C -0.642 173.939 174.600 -0.031 0.000 1.139 246 S CA -0.695 57.477 58.200 -0.046 0.000 1.058 246 S CB 1.122 64.298 63.200 -0.040 0.000 0.967 246 S HN 0.315 nan 8.310 nan 0.000 0.495 247 D N 0.000 120.380 120.400 -0.033 0.000 6.856 247 D HA 0.000 4.643 4.640 0.005 0.000 0.175 247 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 247 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683