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_C 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 0.000 175.912 176.300 -0.647 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.318 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 F N 1.572 121.523 119.950 0.001 0.000 2.532 2 F HA 0.428 4.955 4.527 -0.000 0.000 0.365 2 F C -0.123 175.653 175.800 -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 4.974 4.320 0.000 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 0.831 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 4.602 127.411 122.820 -0.018 0.000 2.408 4 A HA 0.471 4.791 4.320 0.000 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 19.393 19.000 -0.636 0.000 1.235 4 A HN 0.642 nan 8.150 nan 0.000 0.418 5 I N 3.436 123.983 120.570 -0.038 0.000 2.269 5 I HA 0.254 4.424 4.170 0.000 0.000 0.293 5 I C -0.529 175.585 176.117 -0.006 0.000 1.106 5 I CA -0.419 60.761 61.300 -0.200 0.000 1.248 5 I CB 0.416 38.362 38.000 -0.091 0.000 1.444 5 I HN 0.248 nan 8.210 nan 0.000 0.497 6 V N 4.251 124.148 119.914 -0.029 0.000 2.427 6 V HA 0.182 4.302 4.120 0.000 0.000 0.286 6 V C 0.736 176.812 176.094 -0.030 0.000 1.034 6 V CA -0.626 61.702 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 3.524 119.196 115.700 -0.047 0.000 2.575 7 S HA 0.152 4.622 4.470 0.000 0.000 0.295 7 S C 1.610 176.184 174.600 -0.042 0.000 1.267 7 S CA 0.121 58.293 58.200 -0.047 0.000 1.074 7 S CB 0.665 63.831 63.200 -0.056 0.000 0.829 7 S HN 1.146 nan 8.310 nan 0.000 0.497 8 A N 5.450 128.250 122.820 -0.032 0.000 1.971 8 A HA -0.142 4.178 4.320 0.000 0.000 0.222 8 A C 2.365 179.931 177.584 -0.032 0.000 1.182 8 A CA 2.245 54.266 52.037 -0.027 0.000 0.649 8 A CB -1.349 17.640 19.000 -0.019 0.000 0.818 8 A HN 1.338 nan 8.150 nan 0.000 0.458 9 A N -1.513 121.286 122.820 -0.035 0.000 2.121 9 A HA 0.027 4.347 4.320 0.000 0.000 0.218 9 A C 1.961 179.518 177.584 -0.046 0.000 1.154 9 A CA 1.840 53.855 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 -0.293 114.228 114.554 -0.056 0.000 3.129 10 T HA 0.096 4.446 4.350 0.000 0.000 0.251 10 T C 1.473 176.142 174.700 -0.052 0.000 1.117 10 T CA 0.657 62.716 62.100 -0.068 0.000 1.034 10 T CB 0.008 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 1.452 122.650 121.223 -0.041 0.000 2.084 11 L HA 0.268 4.608 4.340 0.000 0.000 0.202 11 L C 2.291 179.138 176.870 -0.038 0.000 1.074 11 L CA 1.601 56.420 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 0.057 120.535 120.500 -0.038 0.000 2.148 12 R HA -0.114 4.226 4.340 0.000 0.000 0.223 12 R C 1.828 178.105 176.300 -0.038 0.000 1.088 12 R CA 1.221 57.298 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 0.638 121.012 120.400 -0.042 0.000 2.097 13 D HA -0.159 4.481 4.640 0.000 0.000 0.195 13 D C 1.715 177.988 176.300 -0.045 0.000 0.989 13 D CA 1.476 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 0.587 123.380 122.820 -0.045 0.000 1.873 14 A HA 0.024 4.344 4.320 0.000 0.000 0.215 14 A C 2.399 179.959 177.584 -0.040 0.000 1.186 14 A CA 1.270 53.281 52.037 -0.045 0.000 0.616 14 A CB -0.784 18.191 19.000 -0.042 0.000 0.823 14 A HN 0.316 nan 8.150 nan 0.000 0.442 15 L N -0.960 120.241 121.223 -0.036 0.000 2.558 15 L HA 0.044 4.384 4.340 0.000 0.000 0.225 15 L C 1.055 177.910 176.870 -0.024 0.000 1.128 15 L CA 0.462 55.282 54.840 -0.032 0.000 0.868 15 L CB -0.402 41.635 42.059 -0.037 0.000 1.006 15 L HN 0.211 nan 8.230 nan 0.000 0.454 16 D N -0.532 119.855 120.400 -0.021 0.000 2.277 16 D HA -0.032 4.608 4.640 0.000 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 0.320 41.108 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 4.293 4.470 0.000 0.000 0.221 17 S C 2.326 176.984 174.600 0.097 0.000 1.037 17 S CA 1.776 60.024 58.200 0.080 0.000 1.060 17 S CB -0.518 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 1.649 121.572 119.914 0.016 0.000 2.626 18 V HA -0.121 3.999 4.120 0.000 0.000 0.252 18 V C 2.311 178.434 176.094 0.048 0.000 1.067 18 V CA 1.968 64.280 62.300 0.020 0.000 1.081 18 V CB -1.511 30.302 31.823 -0.018 0.000 0.686 18 V HN 0.610 nan 8.190 nan 0.000 0.468 19 S N 1.144 116.864 115.700 0.034 0.000 2.390 19 S HA -0.314 4.156 4.470 0.000 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 1.604 121.552 119.914 0.057 0.000 2.428 20 V HA -0.196 3.924 4.120 0.000 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 -0.763 31.103 31.823 0.071 0.000 0.665 20 V HN 0.631 nan 8.190 nan 0.000 0.461 21 L N -1.666 119.622 121.223 0.108 0.000 2.624 21 L HA 0.328 4.668 4.340 0.000 0.000 0.222 21 L C 0.438 177.351 176.870 0.071 0.000 1.046 21 L CA 0.129 55.037 54.840 0.114 0.000 0.872 21 L CB 0.251 42.388 42.059 0.131 0.000 1.190 21 L HN 0.188 nan 8.230 nan 0.000 0.487 22 V N -4.113 115.830 119.914 0.048 0.000 3.074 22 V HA 0.533 4.653 4.120 0.000 0.000 0.314 22 V C -0.467 175.640 176.094 0.021 0.000 1.117 22 V CA -0.670 61.648 62.300 0.029 0.000 1.014 22 V CB 2.163 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 0.263 120.672 120.400 0.016 0.000 2.394 23 D HA 0.144 4.785 4.640 0.000 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 41.523 40.800 0.012 0.000 1.038 23 D HN 0.775 nan 8.370 nan 0.000 0.499 24 E N 0.252 120.455 120.200 0.005 0.000 2.174 24 E HA 0.327 4.677 4.350 0.000 0.000 0.282 24 E C -1.018 175.579 176.600 -0.005 0.000 0.992 24 E CA -0.301 56.099 56.400 0.001 0.000 0.803 24 E CB 1.794 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 4.234 123.528 119.300 -0.010 0.000 2.255 25 C HA 0.266 4.726 4.460 0.000 0.000 0.326 25 C C 0.104 175.082 174.990 -0.021 0.000 1.258 25 C CA -0.801 58.206 59.018 -0.019 0.000 1.676 25 C CB -0.137 27.588 27.740 -0.025 0.000 2.314 25 C HN 0.629 nan 8.230 nan 0.000 0.509 26 K N 3.949 124.336 120.400 -0.022 0.000 2.312 26 K HA 0.500 4.820 4.320 0.000 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 3.265 123.805 120.570 -0.051 0.000 2.404 27 I HA 0.323 4.493 4.170 0.000 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 39.725 38.000 -0.099 0.000 1.315 27 I HN 0.433 nan 8.210 nan 0.000 0.446 28 R N 6.142 126.596 120.500 -0.076 0.000 2.310 28 R HA 0.567 4.907 4.340 0.000 0.000 0.324 28 R C -1.738 174.518 176.300 -0.073 0.000 0.955 28 R CA -0.724 55.339 56.100 -0.062 0.000 0.830 28 R CB 0.909 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 4.583 125.744 121.223 -0.103 0.000 2.301 29 L HA 0.432 4.772 4.340 0.000 0.000 0.278 29 L C -0.311 176.617 176.870 0.097 0.000 1.022 29 L CA -0.478 54.317 54.840 -0.075 0.000 0.854 29 L CB 0.991 42.781 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 5.002 4.740 0.000 0.000 0.280 30 N C 0.778 176.367 175.510 0.131 0.000 1.205 30 N CA -0.609 52.496 53.050 0.093 0.000 0.959 30 N CB 1.411 39.931 38.487 0.055 0.000 1.206 30 N HN 0.424 nan 8.380 nan 0.000 0.545 31 E N 0.445 120.689 120.200 0.073 0.000 2.401 31 E HA -0.140 4.210 4.350 0.000 0.000 0.199 31 E C 0.403 177.070 176.600 0.111 0.000 1.023 31 E CA 1.211 57.652 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 -0.787 119.497 120.200 0.139 0.000 2.251 32 E HA 0.213 4.563 4.350 0.000 0.000 0.194 32 E C 0.045 176.844 176.600 0.332 0.000 0.964 32 E CA 0.221 56.730 56.400 0.181 0.000 0.868 32 E CB 0.755 30.522 29.700 0.111 0.000 0.828 32 E HN -0.056 nan 8.360 nan 0.000 0.481 33 S N -1.054 114.817 115.700 0.285 0.000 2.656 33 S HA 0.503 4.973 4.470 0.000 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 0.660 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 1.495 122.808 121.223 0.151 0.000 2.333 34 L HA 0.848 5.188 4.340 0.000 0.000 0.280 34 L C 0.002 176.889 176.870 0.027 0.000 1.004 34 L CA -0.630 54.244 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 2.806 118.507 115.700 0.001 0.000 2.766 35 S HA 0.867 5.337 4.470 0.000 0.000 0.307 35 S C -0.447 174.133 174.600 -0.033 0.000 1.121 35 S CA -0.820 57.372 58.200 -0.013 0.000 0.980 35 S CB 2.329 65.525 63.200 -0.007 0.000 1.159 35 S HN 0.449 nan 8.310 nan 0.000 0.546 36 I N 0.490 121.035 120.570 -0.041 0.000 3.004 36 I HA 0.629 4.799 4.170 0.000 0.000 0.305 36 I C -0.776 175.305 176.117 -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 1.067 nan 8.210 nan 0.000 0.449 37 R N 3.263 123.729 120.500 -0.057 0.000 4.706 37 R HA 0.655 4.995 4.340 0.000 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 0.865 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 2.935 125.725 122.820 -0.049 0.000 2.609 38 A HA 0.663 4.983 4.320 0.000 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 2.314 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 3.135 123.041 119.914 -0.014 0.000 2.383 39 V HA 0.290 4.410 4.120 0.000 0.000 0.275 39 V C 0.010 176.107 176.094 0.005 0.000 1.036 39 V CA -0.394 61.901 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 6.783 127.194 120.400 0.019 0.000 2.364 40 D HA 0.015 4.655 4.640 0.000 0.000 0.236 40 D C -1.895 174.421 176.300 0.026 0.000 1.221 40 D CA -1.253 52.771 54.000 0.040 0.000 0.891 40 D CB 0.748 41.600 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 31.531 31.700 0.041 0.000 0.790 42 A N -1.218 121.623 122.820 0.036 0.000 2.239 42 A HA -0.088 4.232 4.320 0.000 0.000 0.209 42 A C 0.618 178.173 177.584 -0.049 0.000 1.171 42 A CA 0.628 52.671 52.037 0.010 0.000 0.768 42 A CB -1.618 17.414 19.000 0.052 0.000 0.790 42 A HN 0.324 nan 8.150 nan 0.000 0.478 43 N N -1.872 116.801 118.700 -0.045 0.000 2.725 43 N HA -0.154 4.586 4.740 0.000 0.000 0.249 43 N C -0.217 175.226 175.510 -0.112 0.000 1.103 43 N CA 0.391 53.407 53.050 -0.056 0.000 0.707 43 N CB -1.333 37.134 38.487 -0.033 0.000 1.043 43 N HN 0.425 nan 8.380 nan 0.000 0.553 44 V N -1.713 118.067 119.914 -0.223 0.000 2.759 44 V HA 0.687 4.807 4.120 0.000 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 -0.385 0.000 1.302 44 V CB 1.015 32.326 31.823 -0.853 0.000 1.496 44 V HN 0.378 nan 8.190 nan 0.000 0.628 45 G N 0.991 109.727 108.800 -0.107 0.000 2.030 45 G HA2 0.485 4.445 3.960 0.000 0.000 0.309 45 G HA3 0.485 4.445 3.960 0.000 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 0.604 5.084 4.480 0.000 0.000 0.283 46 M C -1.593 174.629 176.300 -0.129 0.000 0.978 46 M CA -1.001 54.278 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 4.525 4.120 0.000 0.000 0.278 47 V C -1.136 174.767 176.094 -0.317 0.000 1.018 47 V CA -0.391 61.584 62.300 -0.541 0.000 0.814 47 V CB 1.285 32.428 31.823 -1.133 0.000 1.021 47 V HN 0.803 nan 8.190 nan 0.000 0.440 48 D N 7.131 127.394 120.400 -0.228 0.000 2.339 48 D HA 0.360 5.000 4.640 0.000 0.000 0.256 48 D C -0.243 175.980 176.300 -0.129 0.000 1.214 48 D CA 0.469 54.386 54.000 -0.139 0.000 0.877 48 D CB 1.334 42.082 40.800 -0.087 0.000 1.111 48 D HN 0.442 nan 8.370 nan 0.000 0.478 49 L N 2.103 123.262 121.223 -0.107 0.000 2.307 49 L HA 0.405 4.745 4.340 0.000 0.000 0.284 49 L C 0.320 177.163 176.870 -0.044 0.000 1.023 49 L CA -0.380 54.412 54.840 -0.081 0.000 0.810 49 L CB 1.682 43.689 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 4.838 4.350 0.000 0.000 0.299 50 T C -0.196 174.497 174.700 -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 3.450 124.666 121.223 -0.012 0.000 2.349 51 L HA 0.454 4.794 4.340 0.000 0.000 0.275 51 L C 0.158 177.012 176.870 -0.026 0.000 1.115 51 L CA -0.632 54.185 54.840 -0.038 0.000 0.820 51 L CB 0.707 42.749 42.059 -0.028 0.000 1.135 51 L HN 0.533 nan 8.230 nan 0.000 0.445 52 D N 1.055 121.405 120.400 -0.084 0.000 2.487 52 D HA 0.449 5.089 4.640 0.000 0.000 0.262 52 D C -0.023 176.258 176.300 -0.032 0.000 1.130 52 D CA -0.393 53.585 54.000 -0.037 0.000 1.038 52 D CB 1.323 42.101 40.800 -0.036 0.000 1.142 52 D HN 0.556 nan 8.370 nan 0.000 0.575 53 A N -0.009 122.858 122.820 0.078 0.000 2.546 53 A HA 0.396 4.716 4.320 0.000 0.000 0.243 53 A C 0.966 178.624 177.584 0.123 0.000 1.063 53 A CA 0.601 52.756 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 0.925 123.929 122.820 0.307 0.000 2.826 54 A HA -0.009 4.311 4.320 0.000 0.000 0.274 54 A C 1.484 179.016 177.584 -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 -1.468 121.038 122.820 -0.523 0.000 2.208 55 A HA 0.478 4.798 4.320 0.000 0.000 0.209 55 A C 0.556 177.686 177.584 -0.758 0.000 1.161 55 A CA 1.231 52.851 52.037 -0.695 0.000 0.782 55 A CB -0.299 18.182 19.000 -0.865 0.000 0.816 55 A HN 1.347 nan 8.150 nan 0.000 0.477 56 F N -2.984 116.880 119.950 -0.144 0.000 2.611 56 F HA 0.694 5.221 4.527 0.000 0.000 0.324 56 F C 0.775 176.593 175.800 0.031 0.000 1.061 56 F CA -1.614 56.325 58.000 -0.102 0.000 0.954 56 F CB 0.528 39.418 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 4.417 4.350 0.000 0.000 0.195 57 E C -0.035 176.731 176.600 0.276 0.000 0.995 57 E CA 1.091 57.617 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 -1.588 114.336 115.700 0.373 0.000 2.615 58 S HA 0.644 5.114 4.470 0.000 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 0.942 64.235 63.200 0.156 0.000 1.111 58 S HN 0.238 nan 8.310 nan 0.000 0.465 59 Y N -1.878 118.398 120.300 -0.040 0.000 2.643 59 Y HA 0.690 5.240 4.550 0.000 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 5.213 4.350 0.000 0.000 0.270 60 E C -1.122 175.412 176.600 -0.111 0.000 0.879 60 E CA -0.977 55.375 56.400 -0.079 0.000 0.756 60 E CB 2.656 32.301 29.700 -0.092 0.000 1.208 60 E HN 1.056 nan 8.360 nan 0.000 0.428 61 A N 1.878 124.642 122.820 -0.092 0.000 2.601 61 A HA 0.658 4.978 4.320 0.000 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 1.959 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 -0.149 118.882 119.070 -0.065 0.000 3.267 62 H HA 0.447 5.003 4.556 0.000 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 0.873 30.610 29.762 -0.043 0.000 2.076 62 H HN 2.326 nan 8.280 nan 0.000 0.429 63 G N 3.001 111.818 108.800 0.029 0.000 2.611 63 G HA2 -0.068 3.892 3.960 0.000 0.000 0.301 63 G HA3 -0.068 3.892 3.960 0.000 0.000 0.301 63 G C 0.641 175.710 174.900 0.282 0.000 1.233 63 G CA 0.930 46.106 45.100 0.127 0.000 0.993 63 G HN 1.861 nan 8.290 nan 0.000 0.553 64 G N -2.333 106.636 108.800 0.281 0.000 2.689 64 G HA2 0.328 4.288 3.960 0.000 0.000 0.273 64 G HA3 0.328 4.288 3.960 0.000 0.000 0.273 64 G C 0.165 175.169 174.900 0.173 0.000 1.062 64 G CA 0.848 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 3.156 123.114 119.914 0.074 0.000 2.547 65 V HA 0.911 5.031 4.120 0.000 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 0.626 nan 8.190 nan 0.000 0.449 66 I N 5.260 125.790 120.570 -0.065 0.000 2.647 66 I HA 0.659 4.829 4.170 0.000 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 4.468 113.256 108.800 -0.019 0.000 2.335 67 G HA2 0.612 4.572 3.960 0.000 0.000 0.316 67 G HA3 0.612 4.572 3.960 0.000 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 -0.012 0.000 2.630 68 V HA 0.198 4.318 4.120 0.000 0.000 0.305 68 V C -0.023 176.074 176.094 0.004 0.000 1.046 68 V CA -1.164 61.133 62.300 -0.004 0.000 0.934 68 V CB 1.978 33.792 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 0.036 4.776 4.740 0.000 0.000 0.321 69 N C 1.246 176.762 175.510 0.011 0.000 1.224 69 N CA 0.064 53.127 53.050 0.021 0.000 1.197 69 N CB -0.195 38.316 38.487 0.040 0.000 1.453 69 N HN 0.615 nan 8.380 nan 0.000 0.544 70 L N 0.141 121.365 121.223 0.001 0.000 2.151 70 L HA -0.289 4.051 4.340 0.000 0.000 0.215 70 L C 1.673 178.539 176.870 -0.007 0.000 1.084 70 L CA 1.691 56.526 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 -1.249 114.453 115.700 0.002 0.000 2.453 71 S HA -0.143 4.327 4.470 0.000 0.000 0.231 71 S C 1.871 176.473 174.600 0.003 0.000 1.005 71 S CA 0.562 58.764 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 4.749 4.340 0.000 0.000 0.209 72 R C 2.287 178.567 176.300 -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 29.877 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 4.136 4.340 0.000 0.000 0.211 73 L C 2.059 178.869 176.870 -0.099 0.000 1.089 73 L CA 1.330 56.104 54.840 -0.109 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 0.631 120.795 120.200 -0.058 0.000 2.108 74 E HA -0.301 4.049 4.350 0.000 0.000 0.203 74 E C 1.832 178.401 176.600 -0.050 0.000 1.022 74 E CA 2.222 58.594 56.400 -0.046 0.000 0.823 74 E CB 0.082 29.765 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 4.395 4.350 0.000 0.000 0.195 75 E C 1.940 178.500 176.600 -0.067 0.000 0.975 75 E CA 0.524 56.896 56.400 -0.047 0.000 0.878 75 E CB 0.133 29.816 29.700 -0.028 0.000 0.845 75 E HN 0.142 nan 8.360 nan 0.000 0.488 76 V N 0.843 120.692 119.914 -0.108 0.000 2.427 76 V HA -0.143 3.977 4.120 0.000 0.000 0.248 76 V C 1.985 177.982 176.094 -0.162 0.000 1.051 76 V CA 2.002 64.202 62.300 -0.166 0.000 1.048 76 V CB -0.160 31.458 31.823 -0.342 0.000 0.666 76 V HN 0.327 nan 8.190 nan 0.000 0.456 77 A N -0.369 122.360 122.820 -0.151 0.000 2.066 77 A HA 0.142 4.462 4.320 0.000 0.000 0.218 77 A C 2.132 179.673 177.584 -0.071 0.000 1.157 77 A CA 1.277 53.248 52.037 -0.112 0.000 0.670 77 A CB -0.805 18.136 19.000 -0.098 0.000 0.804 77 A HN 0.674 nan 8.150 nan 0.000 0.453 78 G N -1.579 107.184 108.800 -0.063 0.000 2.985 78 G HA2 0.091 4.051 3.960 0.000 0.000 0.209 78 G HA3 0.091 4.051 3.960 0.000 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 0.350 4.830 4.480 0.000 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 32.659 32.600 -0.027 0.000 1.427 79 M HN 0.225 nan 8.290 nan 0.000 0.489 80 A N -0.419 122.386 122.820 -0.025 0.000 2.269 80 A HA 0.708 5.028 4.320 0.000 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 -2.042 106.751 108.800 -0.012 0.000 2.597 81 G HA2 0.548 4.508 3.960 0.000 0.000 0.317 81 G HA3 0.548 4.508 3.960 0.000 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 -0.187 122.623 122.820 -0.016 0.000 1.873 82 A HA 0.170 4.490 4.320 0.000 0.000 0.215 82 A C 2.425 180.000 177.584 -0.016 0.000 1.186 82 A CA 2.021 54.046 52.037 -0.019 0.000 0.616 82 A CB -1.026 17.962 19.000 -0.020 0.000 0.823 82 A HN 1.331 nan 8.150 nan 0.000 0.442 83 G N -0.104 108.690 108.800 -0.011 0.000 2.780 83 G HA2 0.086 4.046 3.960 0.000 0.000 0.205 83 G HA3 0.086 4.046 3.960 0.000 0.000 0.205 83 G C -0.300 174.598 174.900 -0.003 0.000 1.158 83 G CA 0.567 45.663 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 5.168 4.640 0.000 0.000 0.243 84 D C -0.019 176.274 176.300 -0.012 0.000 0.982 84 D CA -0.478 53.522 54.000 0.000 0.000 0.924 84 D CB 1.954 42.758 40.800 0.007 0.000 1.238 84 D HN -0.082 nan 8.370 nan 0.000 0.484 85 L N 0.953 122.168 121.223 -0.013 0.000 2.322 85 L HA 0.548 4.888 4.340 0.000 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 1.237 43.257 42.059 -0.064 0.000 1.226 85 L HN 0.144 nan 8.230 nan 0.000 0.433 86 I N 1.174 121.654 120.570 -0.149 0.000 2.603 86 I HA 0.395 4.565 4.170 0.000 0.000 0.300 86 I C -0.570 175.381 176.117 -0.277 0.000 1.017 86 I CA -0.723 60.504 61.300 -0.122 0.000 1.098 86 I CB 1.828 39.812 38.000 -0.028 0.000 1.279 86 I HN 0.472 nan 8.210 nan 0.000 0.437 87 H N 5.867 124.965 119.070 0.047 0.000 2.505 87 H HA 0.487 5.043 4.556 -0.000 0.000 0.338 87 H C -1.011 174.342 175.328 0.041 0.000 1.057 87 H CA -0.593 55.481 56.048 0.044 0.000 1.202 87 H CB 2.399 32.187 29.762 0.043 0.000 1.466 87 H HN 0.275 nan 8.280 nan 0.000 0.499 88 L N 3.733 125.037 121.223 0.135 0.000 2.295 88 L HA 0.224 4.564 4.340 0.000 0.000 0.281 88 L C -0.007 176.948 176.870 0.143 0.000 1.018 88 L CA -0.538 54.365 54.840 0.104 0.000 0.841 88 L CB 1.183 43.264 42.059 0.037 0.000 1.218 88 L HN 0.610 nan 8.230 nan 0.000 0.424 89 T N 1.440 116.077 114.554 0.138 0.000 2.934 89 T HA 0.591 4.941 4.350 0.000 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 0.574 69.492 68.868 0.084 0.000 1.009 89 T HN 0.424 nan 8.240 nan 0.000 0.471 90 L N 1.784 123.112 121.223 0.175 0.000 3.291 90 L HA 0.471 4.811 4.340 0.000 0.000 0.307 90 L C 1.038 178.013 176.870 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 42.476 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 4.502 4.640 0.000 0.000 0.206 91 D C 1.941 178.261 176.300 0.033 0.000 0.967 91 D CA 1.105 55.127 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 0.083 120.303 120.200 0.034 0.000 2.058 92 E HA -0.125 4.225 4.350 0.000 0.000 0.194 92 E C 0.387 177.004 176.600 0.028 0.000 0.997 92 E CA 1.119 57.533 56.400 0.023 0.000 0.801 92 E CB -0.118 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 -1.522 118.702 120.200 0.041 0.000 2.435 93 E HA 0.239 4.589 4.350 0.000 0.000 0.277 93 E C -0.385 176.246 176.600 0.053 0.000 1.106 93 E CA -0.254 56.170 56.400 0.040 0.000 0.868 93 E CB 1.202 30.918 29.700 0.027 0.000 1.454 93 E HN -0.045 nan 8.360 nan 0.000 0.452 94 T N 0.216 114.797 114.554 0.046 0.000 3.069 94 T HA 0.106 4.456 4.350 0.000 0.000 0.252 94 T C 1.338 176.059 174.700 0.035 0.000 1.053 94 T CA 0.186 62.314 62.100 0.047 0.000 0.964 94 T CB 0.238 69.133 68.868 0.045 0.000 1.005 94 T HN 0.075 nan 8.240 nan 0.000 0.532 95 R N 1.109 121.626 120.500 0.028 0.000 2.275 95 R HA 0.156 4.496 4.340 0.000 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 4.668 4.320 0.000 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 4.715 4.340 0.000 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 5.511 124.281 118.700 0.115 0.000 2.419 98 N HA 0.582 5.322 4.740 0.000 0.000 0.277 98 N C -1.111 174.480 175.510 0.134 0.000 1.006 98 N CA -0.138 52.984 53.050 0.120 0.000 0.923 98 N CB 2.587 41.119 38.487 0.075 0.000 1.140 98 N HN 0.575 nan 8.380 nan 0.000 0.488 99 I N 1.295 121.962 120.570 0.163 0.000 2.730 99 I HA 0.476 4.646 4.170 0.000 0.000 0.298 99 I C -1.058 175.142 176.117 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 7.180 127.774 120.500 0.156 0.000 2.437 100 R HA 0.621 4.961 4.340 0.000 0.000 0.310 100 R C -1.448 174.948 176.300 0.160 0.000 0.955 100 R CA -0.730 55.458 56.100 0.146 0.000 0.851 100 R CB 1.170 31.535 30.300 0.108 0.000 1.161 100 R HN 0.630 nan 8.270 nan 0.000 0.446 101 I N -1.599 119.035 120.570 0.106 0.000 2.599 101 I HA 0.364 4.534 4.170 0.000 0.000 0.285 101 I C -0.922 175.231 176.117 0.061 0.000 1.168 101 I CA -0.760 60.587 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 -0.119 4.521 4.640 0.000 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 39.638 40.800 0.032 0.000 1.069 102 D HN 1.609 nan 8.370 nan 0.000 0.430 103 G N -1.325 107.502 108.800 0.046 0.000 2.205 103 G HA2 -0.300 3.660 3.960 0.000 0.000 0.261 103 G HA3 -0.300 3.660 3.960 0.000 0.000 0.261 103 G C 0.158 175.082 174.900 0.041 0.000 0.980 103 G CA 0.245 45.367 45.100 0.037 0.000 0.632 103 G HN 0.675 nan 8.290 nan 0.000 0.533 104 L N 2.628 123.883 121.223 0.053 0.000 2.260 104 L HA 0.724 5.064 4.340 0.000 0.000 0.289 104 L C 0.391 177.314 176.870 0.087 0.000 1.057 104 L CA 0.432 55.312 54.840 0.066 0.000 0.811 104 L CB 0.708 42.809 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 4.981 4.470 0.000 0.000 0.291 105 S C -0.743 173.935 174.600 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 1.260 121.571 120.300 0.019 0.000 2.468 106 Y HA 0.631 5.181 4.550 0.000 0.000 0.342 106 Y C -0.087 175.823 175.900 0.017 0.000 1.021 106 Y CA -0.357 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 -0.501 0.000 3.050 107 T HA 0.446 4.796 4.350 0.000 0.000 0.310 107 T C -2.065 172.431 174.700 -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 4.811 126.017 121.223 -0.028 0.000 2.346 108 L HA 0.904 5.244 4.340 0.000 0.000 0.276 108 L C 0.056 176.955 176.870 0.047 0.000 1.006 108 L CA -0.857 54.032 54.840 0.081 0.000 0.817 108 L CB 1.464 43.713 42.059 0.317 0.000 1.272 108 L HN 0.749 nan 8.230 nan 0.000 0.421 109 A N 6.315 129.152 122.820 0.028 0.000 2.396 109 A HA 0.526 4.846 4.320 0.000 0.000 0.279 109 A C -0.598 177.007 177.584 0.035 0.000 1.165 109 A CA -0.283 51.767 52.037 0.023 0.000 0.824 109 A CB -0.148 18.859 19.000 0.011 0.000 1.100 109 A HN 0.702 nan 8.150 nan 0.000 0.516 110 L N 3.151 124.393 121.223 0.032 0.000 2.344 110 L HA 0.516 4.856 4.340 0.000 0.000 0.272 110 L C -0.018 176.865 176.870 0.022 0.000 1.035 110 L CA -0.620 54.238 54.840 0.029 0.000 0.807 110 L CB 1.391 43.468 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 4.334 4.170 0.000 0.000 0.295 111 I C -0.108 176.017 176.117 0.012 0.000 1.011 111 I CA -0.534 60.774 61.300 0.014 0.000 1.326 111 I CB 1.053 39.060 38.000 0.011 0.000 1.427 111 I HN 0.555 nan 8.210 nan 0.000 0.537 112 D N 5.708 126.115 120.400 0.012 0.000 2.312 112 D HA 0.181 4.821 4.640 0.000 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 42.240 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 0.005 0.000 1.148 113 P CA 1.059 64.161 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 -1.926 118.479 120.400 0.008 0.000 2.371 114 D HA -0.032 4.608 4.640 0.000 0.000 0.221 114 D C 0.917 177.221 176.300 0.007 0.000 0.986 114 D CA 0.910 54.914 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 -0.829 114.874 115.700 0.006 0.000 2.650 115 S HA 0.293 4.763 4.470 0.000 0.000 0.240 115 S C 1.323 175.927 174.600 0.006 0.000 1.007 115 S CA -0.364 57.840 58.200 0.006 0.000 0.984 115 S CB 0.661 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 0.928 121.501 120.570 0.004 0.000 3.716 116 I HA 0.320 4.490 4.170 0.000 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 4.604 4.340 0.000 0.000 0.271 117 R C -1.214 175.086 176.300 -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 1.433 121.233 119.800 -0.001 0.000 2.361 118 Q HA 0.040 4.380 4.340 0.000 0.000 0.276 118 Q C -0.831 175.166 176.000 -0.005 0.000 1.022 118 Q CA 0.513 56.314 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 0.630 nan 8.270 nan 0.000 0.410 119 E N 3.898 124.094 120.200 -0.006 0.000 2.174 119 E HA 0.291 4.641 4.350 0.000 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 0.947 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 -1.092 176.199 177.300 -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 4.825 4.640 0.000 0.000 0.239 121 D C -0.640 175.652 176.300 -0.014 0.000 1.139 121 D CA -0.559 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 2.072 122.636 120.570 -0.011 0.000 2.574 122 I HA 0.061 4.231 4.170 0.000 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 0.278 38.278 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 -0.978 176.313 177.300 -0.015 0.000 1.183 123 P CA -0.026 63.063 63.100 -0.018 0.000 0.761 123 P CB 0.396 32.085 31.700 -0.018 0.000 0.785 124 D N 3.923 124.311 120.400 -0.021 0.000 2.453 124 D HA 0.339 4.979 4.640 0.000 0.000 0.223 124 D C -0.064 176.220 176.300 -0.026 0.000 1.183 124 D CA 0.203 54.194 54.000 -0.016 0.000 0.933 124 D CB -0.253 40.538 40.800 -0.016 0.000 1.038 124 D HN 0.246 nan 8.370 nan 0.000 0.513 125 L N 0.496 121.711 121.223 -0.014 0.000 2.409 125 L HA 0.649 4.989 4.340 0.000 0.000 0.262 125 L C -0.694 176.185 176.870 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 44.243 42.059 -0.046 0.000 1.350 125 L HN -0.141 nan 8.230 nan 0.000 0.411 126 D N 1.659 122.069 120.400 0.015 0.000 2.469 126 D HA 0.614 5.254 4.640 0.000 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 0.444 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 0.871 5.212 4.340 0.000 0.000 0.264 127 L C 0.653 177.586 176.870 0.104 0.000 1.061 127 L CA -1.026 53.890 54.840 0.127 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 0.720 123.606 122.820 0.111 0.000 2.282 128 A HA 0.759 5.079 4.320 0.000 0.000 0.324 128 A C 0.386 178.027 177.584 0.096 0.000 1.119 128 A CA 0.017 52.106 52.037 0.087 0.000 0.880 128 A CB 1.070 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 0.428 123.296 122.820 0.081 0.000 2.869 129 A HA -0.122 4.198 4.320 0.000 0.000 0.280 129 A C -0.002 177.649 177.584 0.112 0.000 1.458 129 A CA 0.616 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 -0.177 118.573 118.700 0.084 0.000 2.497 130 N HA 0.495 5.235 4.740 0.000 0.000 0.268 130 N C -0.038 175.492 175.510 0.035 0.000 1.171 130 N CA 0.482 53.576 53.050 0.073 0.000 0.948 130 N CB 0.447 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 0.643 121.216 120.570 0.005 0.000 2.863 131 I HA 0.523 4.693 4.170 0.000 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 1.683 39.502 38.000 -0.301 0.000 1.262 131 I HN 0.085 nan 8.210 nan 0.000 0.461 132 V N 4.358 124.154 119.914 -0.195 0.000 2.971 132 V HA 0.643 4.763 4.120 0.000 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 4.824 4.340 0.000 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 2.888 44.852 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 4.493 4.350 0.000 0.000 0.272 134 E C 0.706 177.320 176.600 0.024 0.000 1.036 134 E CA 0.497 56.903 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 2.014 110.839 108.800 0.042 0.000 2.507 135 G HA2 -0.343 3.617 3.960 0.000 0.000 0.221 135 G HA3 -0.343 3.617 3.960 0.000 0.000 0.221 135 G C 1.423 176.342 174.900 0.033 0.000 1.119 135 G CA 1.568 46.730 45.100 0.103 0.000 0.751 135 G HN 0.585 nan 8.290 nan 0.000 0.574 136 T N -0.941 113.587 114.554 -0.045 0.000 2.867 136 T HA -0.094 4.256 4.350 0.000 0.000 0.268 136 T C 2.043 176.616 174.700 -0.211 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 -0.169 118.904 119.070 0.006 0.000 2.520 137 H HA 0.227 4.783 4.556 0.000 0.000 0.279 137 H C 2.163 177.500 175.328 0.015 0.000 0.990 137 H CA 0.313 56.364 56.048 0.005 0.000 1.288 137 H CB -0.042 29.714 29.762 -0.010 0.000 1.446 137 H HN 0.255 nan 8.280 nan 0.000 0.538 138 L N 1.988 123.276 121.223 0.110 0.000 2.056 138 L HA -0.147 4.193 4.340 0.000 0.000 0.207 138 L C 1.761 178.679 176.870 0.081 0.000 1.078 138 L CA 2.246 57.139 54.840 0.087 0.000 0.749 138 L CB -0.655 41.444 42.059 0.066 0.000 0.901 138 L HN 0.336 nan 8.230 nan 0.000 0.433 139 D N -1.455 118.978 120.400 0.056 0.000 2.183 139 D HA -0.198 4.442 4.640 0.000 0.000 0.203 139 D C 2.042 178.362 176.300 0.033 0.000 0.969 139 D CA 0.882 54.903 54.000 0.035 0.000 0.842 139 D CB -0.285 40.521 40.800 0.011 0.000 0.957 139 D HN 0.198 nan 8.370 nan 0.000 0.484 140 R N -0.034 120.488 120.500 0.036 0.000 2.189 140 R HA 0.097 4.437 4.340 0.000 0.000 0.223 140 R C 2.392 178.732 176.300 0.067 0.000 1.092 140 R CA 1.071 57.197 56.100 0.042 0.000 0.989 140 R CB -0.257 30.071 30.300 0.045 0.000 0.876 140 R HN 0.397 nan 8.270 nan 0.000 0.457 141 G N 0.976 109.829 108.800 0.089 0.000 2.408 141 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 141 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 141 G C 1.392 176.343 174.900 0.084 0.000 1.156 141 G CA 0.103 45.264 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 4.077 4.170 0.000 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 -0.103 4.217 4.320 0.000 0.000 0.202 143 K C 2.000 178.611 176.600 0.019 0.000 1.047 143 K CA 1.238 57.535 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 0.122 4.442 4.320 0.000 0.000 0.214 144 A C 1.969 179.567 177.584 0.024 0.000 1.158 144 A CA 1.103 53.158 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 -0.731 122.105 122.820 0.027 0.000 2.267 145 A HA 0.184 4.504 4.320 0.000 0.000 0.213 145 A C 1.109 178.693 177.584 -0.000 0.000 1.192 145 A CA 0.699 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 0.263 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 4.604 4.640 0.000 0.000 0.227 146 D C 1.058 177.347 176.300 -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 40.814 40.800 -0.006 0.000 0.887 146 D HN 0.537 nan 8.370 nan 0.000 0.529 147 M N -2.646 116.941 119.600 -0.020 0.000 2.054 147 M HA 0.073 4.553 4.480 0.000 0.000 0.386 147 M C 1.162 177.444 176.300 -0.031 0.000 0.824 147 M CA 0.081 55.366 55.300 -0.025 0.000 1.140 147 M CB 1.515 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 0.241 4.362 4.120 0.000 0.000 0.242 148 V C 0.821 176.881 176.094 -0.057 0.000 1.059 148 V CA 0.788 63.067 62.300 -0.036 0.000 1.081 148 V CB 0.926 32.735 31.823 -0.023 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 4.840 4.470 0.000 0.000 0.294 149 S C 0.217 174.713 174.600 -0.173 0.000 1.094 149 S CA -0.571 57.548 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 0.306 nan 8.310 nan 0.000 0.488 150 D N 0.689 120.885 120.400 -0.340 0.000 2.162 150 D HA 0.100 4.740 4.640 0.000 0.000 0.205 150 D C 0.037 176.207 176.300 -0.217 0.000 0.964 150 D CA 1.338 55.152 54.000 -0.310 0.000 0.847 150 D CB -0.001 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 -0.980 118.110 119.070 0.034 0.000 2.533 151 H HA 0.537 5.093 4.556 0.000 0.000 0.343 151 H C -0.123 175.233 175.328 0.047 0.000 1.160 151 H CA -0.815 55.265 56.048 0.053 0.000 1.218 151 H CB 1.723 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 2.042 122.724 120.570 0.187 0.000 2.353 152 I HA 0.227 4.397 4.170 0.000 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 0.991 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 6.062 126.595 120.500 0.055 0.000 2.410 153 R HA 0.432 4.772 4.340 0.000 0.000 0.288 153 R C -0.078 176.184 176.300 -0.064 0.000 1.051 153 R CA -0.421 55.674 56.100 -0.008 0.000 1.021 153 R CB 1.012 31.289 30.300 -0.037 0.000 1.032 153 R HN 0.605 nan 8.270 nan 0.000 0.481 154 L N 3.275 124.418 121.223 -0.134 0.000 3.110 154 L HA 0.299 4.639 4.340 0.000 0.000 0.266 154 L C 0.709 177.204 176.870 -0.625 0.000 1.257 154 L CA -0.414 54.158 54.840 -0.448 0.000 1.038 154 L CB -0.013 41.977 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 4.288 4.340 0.000 0.000 0.253 155 R C -0.943 175.203 176.300 -0.256 0.000 0.766 155 R CA 0.303 56.275 56.100 -0.214 0.000 1.062 155 R CB 0.239 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 5.357 125.197 119.914 -0.122 0.000 2.769 156 V HA 0.167 4.287 4.120 0.000 0.000 0.312 156 V C -0.052 176.057 176.094 0.026 0.000 1.058 156 V CA 0.220 62.513 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 4.511 4.640 0.000 0.000 0.248 157 D C -0.033 176.293 176.300 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 4.641 3.960 0.000 0.000 0.328 158 G HA3 0.681 4.641 3.960 0.000 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 1.683 124.524 122.820 0.035 0.000 3.044 159 A HA -0.052 4.268 4.320 0.000 0.000 0.278 159 A C 0.790 178.391 177.584 0.029 0.000 1.407 159 A CA 1.184 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 4.101 4.350 0.000 0.000 0.336 160 E C -0.003 176.619 176.600 0.037 0.000 1.352 160 E CA 1.315 57.731 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 1.311 nan 8.360 nan 0.000 0.556 161 E N 2.228 122.451 120.200 0.039 0.000 2.167 161 E HA 0.640 4.990 4.350 0.000 0.000 0.284 161 E C -0.766 175.871 176.600 0.061 0.000 1.016 161 E CA -0.149 56.282 56.400 0.050 0.000 0.817 161 E CB 1.862 31.586 29.700 0.040 0.000 1.080 161 E HN 0.290 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 4.717 4.350 0.000 0.000 0.323 162 T C -1.744 173.050 174.700 0.156 0.000 1.683 162 T CA -0.812 61.345 62.100 0.095 0.000 1.024 162 T CB 0.650 69.576 68.868 0.097 0.000 1.557 162 T HN 0.451 nan 8.240 nan 0.000 0.494 163 F N 1.170 121.064 119.950 -0.094 0.000 2.588 163 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 163 F C -0.892 174.765 175.800 -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 5.541 124.398 119.070 -0.356 0.000 3.137 164 H HA 0.387 4.943 4.556 -0.000 0.000 0.336 164 H C -1.192 174.000 175.328 -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 3.928 124.556 120.570 0.097 0.000 2.377 165 I HA 0.174 4.344 4.170 0.000 0.000 0.282 165 I C 0.138 176.309 176.117 0.089 0.000 1.091 165 I CA -0.339 61.006 61.300 0.074 0.000 1.207 165 I CB 0.416 38.510 38.000 0.156 0.000 1.429 165 I HN 0.414 nan 8.210 nan 0.000 0.491 166 E N 4.536 124.767 120.200 0.051 0.000 2.281 166 E HA 0.892 5.242 4.350 0.000 0.000 0.262 166 E C -0.890 175.715 176.600 0.008 0.000 0.933 166 E CA -1.284 55.133 56.400 0.027 0.000 0.809 166 E CB 2.591 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 1.804 124.622 122.820 -0.004 0.000 2.446 167 A HA 0.312 4.632 4.320 0.000 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 4.971 4.350 0.000 0.000 0.280 168 E C 0.123 176.699 176.600 -0.039 0.000 1.016 168 E CA -0.044 56.337 56.400 -0.031 0.000 0.830 168 E CB 2.188 31.873 29.700 -0.026 0.000 1.081 168 E HN 0.869 nan 8.360 nan 0.000 0.395 169 G N 1.346 110.125 108.800 -0.035 0.000 2.692 169 G HA2 0.204 4.164 3.960 0.000 0.000 0.291 169 G HA3 0.204 4.164 3.960 0.000 0.000 0.291 169 G C -1.133 173.752 174.900 -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 -0.473 119.914 120.400 -0.022 0.000 2.581 170 D HA 0.218 4.858 4.640 0.000 0.000 0.238 170 D C 1.077 177.367 176.300 -0.016 0.000 1.145 170 D CA 1.680 55.670 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 2.161 116.707 114.554 -0.014 0.000 4.093 171 T HA -0.243 4.107 4.350 0.000 0.000 0.334 171 T C -1.110 173.582 174.700 -0.013 0.000 0.773 171 T CA 1.446 63.538 62.100 -0.013 0.000 1.900 171 T CB -1.199 67.663 68.868 -0.011 0.000 1.911 171 T HN 0.779 nan 8.240 nan 0.000 0.844 172 D N 0.068 120.458 120.400 -0.016 0.000 2.747 172 D HA 0.476 5.116 4.640 0.000 0.000 0.218 172 D C -1.143 175.146 176.300 -0.018 0.000 1.230 172 D CA -0.448 53.543 54.000 -0.015 0.000 0.774 172 D CB 1.382 42.173 40.800 -0.015 0.000 1.667 172 D HN 0.127 nan 8.370 nan 0.000 0.499 173 D N -0.419 119.972 120.400 -0.016 0.000 2.867 173 D HA 0.753 5.393 4.640 0.000 0.000 0.308 173 D C -1.052 175.242 176.300 -0.011 0.000 1.202 173 D CA -0.612 53.377 54.000 -0.018 0.000 1.035 173 D CB 2.021 42.807 40.800 -0.023 0.000 1.427 173 D HN 0.134 nan 8.370 nan 0.000 0.570 174 V N -0.210 119.698 119.914 -0.009 0.000 3.036 174 V HA 0.455 4.575 4.120 0.000 0.000 0.280 174 V C -2.252 173.849 176.094 0.012 0.000 1.497 174 V CA -0.508 61.795 62.300 0.006 0.000 0.982 174 V CB 2.358 34.188 31.823 0.011 0.000 1.171 174 V HN 0.597 nan 8.190 nan 0.000 0.444 175 D N 4.387 124.808 120.400 0.035 0.000 2.964 175 D HA 0.569 5.209 4.640 0.000 0.000 0.234 175 D C -1.540 174.845 176.300 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 2.863 124.215 121.223 0.215 0.000 2.305 176 L HA 0.445 4.785 4.340 0.000 0.000 0.284 176 L C 0.034 177.006 176.870 0.171 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 4.487 120.238 115.700 0.085 0.000 2.438 177 S HA 0.763 5.233 4.470 0.000 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 1.219 64.491 63.200 0.120 0.000 0.978 177 S HN 0.473 nan 8.310 nan 0.000 0.479 178 L N 3.660 124.753 121.223 -0.217 0.000 2.442 178 L HA 0.460 4.800 4.340 0.000 0.000 0.261 178 L C -2.482 174.340 176.870 -0.080 0.000 1.000 178 L CA -1.804 52.974 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 -2.001 175.274 177.300 -0.042 0.000 1.291 179 P CA -0.880 62.197 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 -0.236 177.038 177.300 -0.042 0.000 1.085 180 P CA 1.271 64.353 63.100 -0.031 0.000 0.924 180 P CB -0.876 30.812 31.700 -0.019 0.000 0.736 181 A N 0.533 123.332 122.820 -0.034 0.000 2.570 181 A HA -0.122 4.198 4.320 0.000 0.000 0.274 181 A C 0.443 177.998 177.584 -0.048 0.000 0.943 181 A CA 1.058 53.073 52.037 -0.036 0.000 0.983 181 A CB -1.617 17.365 19.000 -0.029 0.000 0.802 181 A HN 0.579 nan 8.150 nan 0.000 0.456 182 D N -0.302 120.071 120.400 -0.045 0.000 2.760 182 D HA -0.118 4.522 4.640 0.000 0.000 0.244 182 D C -0.512 175.746 176.300 -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 0.944 nan 8.370 nan 0.000 0.426 183 L N 2.222 123.406 121.223 -0.065 0.000 2.685 183 L HA 0.421 4.761 4.340 0.000 0.000 0.297 183 L C 1.236 178.063 176.870 -0.072 0.000 1.367 183 L CA -0.346 54.445 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 -0.889 119.647 120.570 -0.057 0.000 3.631 184 I HA -0.484 3.686 4.170 0.000 0.000 0.175 184 I C 0.820 176.908 176.117 -0.048 0.000 0.622 184 I CA 1.955 63.225 61.300 -0.049 0.000 1.156 184 I CB -0.924 37.044 38.000 -0.053 0.000 0.973 184 I HN 0.677 nan 8.210 nan 0.000 0.280 185 S N -0.815 114.851 115.700 -0.057 0.000 2.567 185 S HA 0.804 5.274 4.470 0.000 0.000 0.270 185 S C -1.026 173.544 174.600 -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 1.119 121.668 120.570 -0.035 0.000 3.095 186 I HA 0.587 4.757 4.170 0.000 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 2.982 123.185 120.200 0.004 0.000 2.373 187 E HA 0.456 4.806 4.350 0.000 0.000 0.251 187 E C -1.323 175.295 176.600 0.030 0.000 0.923 187 E CA -0.558 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 3.288 126.124 122.820 0.027 0.000 2.666 188 A HA 0.635 4.955 4.320 0.000 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 0.186 19.201 19.000 0.026 0.000 1.129 188 A HN 0.486 nan 8.150 nan 0.000 0.539 189 G N -0.067 108.763 108.800 0.049 0.000 3.107 189 G HA2 0.559 4.519 3.960 0.000 0.000 0.232 189 G HA3 0.559 4.519 3.960 0.000 0.000 0.232 189 G C 0.617 175.547 174.900 0.049 0.000 1.339 189 G CA 0.167 45.296 45.100 0.049 0.000 1.033 189 G HN 0.975 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 5.033 4.320 0.000 0.000 0.211 190 A C 1.392 178.993 177.584 0.029 0.000 1.193 190 A CA 1.149 53.207 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 1.369 124.214 122.820 0.041 0.000 2.371 191 A HA 0.517 4.837 4.320 0.000 0.000 0.257 191 A C -0.606 176.986 177.584 0.015 0.000 1.089 191 A CA 0.138 52.188 52.037 0.022 0.000 0.794 191 A CB 0.100 19.130 19.000 0.050 0.000 1.029 191 A HN 0.489 nan 8.150 nan 0.000 0.488 192 D N 0.265 120.643 120.400 -0.037 0.000 2.819 192 D HA 0.652 5.292 4.640 0.000 0.000 0.232 192 D C -0.962 175.276 176.300 -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 0.753 116.400 115.700 -0.089 0.000 2.588 193 S HA 0.545 5.015 4.470 0.000 0.000 0.275 193 S C -0.797 173.643 174.600 -0.267 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 5.062 4.340 0.000 0.000 0.272 194 L C -1.270 175.054 176.870 -0.910 0.000 1.035 194 L CA -0.176 54.399 54.840 -0.441 0.000 0.807 194 L CB 1.045 42.925 42.059 -0.299 0.000 1.237 194 L HN 0.743 nan 8.230 nan 0.000 0.442 195 F N -0.695 119.273 119.950 0.029 0.000 2.686 195 F HA 0.206 4.733 4.527 0.000 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 0.052 0.000 0.946 195 F CB 1.959 40.998 39.000 0.065 0.000 1.336 195 F HN 0.310 nan 8.300 nan 0.000 0.457 196 S N 2.670 118.573 115.700 0.338 0.000 2.439 196 S HA 0.252 4.722 4.470 0.000 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 63.877 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 4.296 4.340 0.000 0.000 0.211 197 L C 1.968 178.884 176.870 0.077 0.000 1.089 197 L CA 2.052 56.967 54.840 0.124 0.000 0.757 197 L CB -0.552 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 0.239 120.677 120.400 0.063 0.000 2.084 198 D HA -0.266 4.374 4.640 0.000 0.000 0.194 198 D C 1.849 178.110 176.300 -0.064 0.000 0.990 198 D CA 1.736 55.712 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 4.561 4.550 0.000 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 4.334 4.340 0.000 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 -0.012 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 -0.210 4.110 4.320 0.000 0.000 0.214 201 K C 1.584 178.129 176.600 -0.092 0.000 1.050 201 K CA 1.956 58.205 56.287 -0.063 0.000 0.934 201 K CB -0.139 32.323 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 4.490 4.640 0.000 0.000 0.204 202 D C 1.813 178.027 176.300 -0.142 0.000 0.982 202 D CA 1.191 55.132 54.000 -0.098 0.000 0.857 202 D CB 0.030 40.786 40.800 -0.074 0.000 0.934 202 D HN 0.288 nan 8.370 nan 0.000 0.475 203 M N -0.384 119.070 119.600 -0.243 0.000 2.216 203 M HA -0.042 4.438 4.480 0.000 0.000 0.264 203 M C 0.848 176.918 176.300 -0.383 0.000 1.080 203 M CA 0.910 55.897 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 0.299 118.863 118.700 -0.227 0.000 2.214 204 N HA 0.058 4.798 4.740 0.000 0.000 0.214 204 N C 0.984 176.437 175.510 -0.094 0.000 1.132 204 N CA 0.216 53.184 53.050 -0.138 0.000 0.856 204 N CB 0.113 38.564 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 0.110 4.430 4.320 0.000 0.000 0.199 205 K C 1.092 177.651 176.600 -0.069 0.000 1.045 205 K CA 0.710 56.954 56.287 -0.072 0.000 0.962 205 K CB 0.181 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 0.460 123.226 122.820 -0.090 0.000 2.348 206 A HA 0.228 4.548 4.320 0.000 0.000 0.224 206 A C 0.069 177.600 177.584 -0.088 0.000 1.227 206 A CA -0.197 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 0.557 121.076 120.570 -0.086 0.000 2.442 207 I HA 0.311 4.481 4.170 0.000 0.000 0.279 207 I C -2.082 174.025 176.117 -0.017 0.000 1.081 207 I CA -1.883 59.384 61.300 -0.055 0.000 1.197 207 I CB 1.330 39.298 38.000 -0.053 0.000 1.394 207 I HN -0.066 nan 8.210 nan 0.000 0.488 208 P HA -0.007 nan 4.420 nan 0.000 0.201 208 P C 0.171 177.453 177.300 -0.029 0.000 0.995 208 P CA 1.211 64.296 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 -4.469 110.068 114.554 -0.029 0.000 2.906 209 T HA 0.485 4.835 4.350 0.000 0.000 0.295 209 T C -0.820 173.874 174.700 -0.010 0.000 1.061 209 T CA -0.655 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 0.268 nan 8.240 nan 0.000 0.486 210 D N -0.794 119.602 120.400 -0.006 0.000 3.091 210 D HA -0.106 4.534 4.640 0.000 0.000 0.216 210 D C 0.044 176.370 176.300 0.044 0.000 1.129 210 D CA 1.132 55.140 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 4.803 4.320 0.000 0.000 0.317 211 A C 0.259 177.875 177.584 0.053 0.000 1.220 211 A CA -0.422 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 1.422 121.592 120.200 -0.050 0.000 2.417 212 E HA 0.276 4.626 4.350 0.000 0.000 0.261 212 E C -0.747 175.587 176.600 -0.444 0.000 1.000 212 E CA 0.209 56.511 56.400 -0.164 0.000 0.919 212 E CB 0.646 30.275 29.700 -0.117 0.000 0.955 212 E HN 0.421 nan 8.360 nan 0.000 0.455 213 V N 3.941 123.615 119.914 -0.401 0.000 2.435 213 V HA 0.247 4.367 4.120 0.000 0.000 0.290 213 V C 0.240 176.139 176.094 -0.325 0.000 1.030 213 V CA -0.596 61.359 62.300 -0.574 0.000 0.881 213 V CB 1.668 33.301 31.823 -0.317 0.000 0.983 213 V HN 0.777 nan 8.190 nan 0.000 0.445 214 T N 2.191 116.580 114.554 -0.276 0.000 2.786 214 T HA 0.685 5.035 4.350 0.000 0.000 0.283 214 T C -0.789 173.891 174.700 -0.032 0.000 0.992 214 T CA -0.625 61.412 62.100 -0.105 0.000 0.954 214 T CB 1.269 70.132 68.868 -0.010 0.000 0.934 214 T HN 0.314 nan 8.240 nan 0.000 0.440 215 V N 3.547 123.450 119.914 -0.018 0.000 2.334 215 V HA 0.383 4.503 4.120 0.000 0.000 0.281 215 V C 0.439 176.597 176.094 0.108 0.000 1.016 215 V CA -0.880 61.452 62.300 0.053 0.000 0.832 215 V CB 0.870 32.752 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 4.525 4.350 0.000 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 30.498 29.700 0.161 0.000 1.035 216 E HN 0.368 nan 8.360 nan 0.000 0.418 217 L N 3.053 124.385 121.223 0.180 0.000 2.292 217 L HA 0.528 4.868 4.340 0.000 0.000 0.284 217 L C 0.566 177.541 176.870 0.174 0.000 1.065 217 L CA 0.357 55.318 54.840 0.201 0.000 0.806 217 L CB 1.139 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 3.663 112.571 108.800 0.179 0.000 2.975 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 218 G C -1.260 173.625 174.900 -0.026 0.000 1.334 218 G CA -0.476 44.723 45.100 0.164 0.000 0.843 218 G HN 0.508 nan 8.290 nan 0.000 0.548 219 E N 0.732 120.787 120.200 -0.243 0.000 2.109 219 E HA 0.265 4.615 4.350 0.000 0.000 0.278 219 E C -0.526 175.449 176.600 -1.042 0.000 0.954 219 E CA -0.465 55.656 56.400 -0.465 0.000 0.779 219 E CB 1.979 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 4.130 4.350 0.000 0.000 0.213 220 E C -1.505 174.750 176.600 -0.575 0.000 1.282 220 E CA 0.409 56.460 56.400 -0.582 0.000 0.707 220 E CB -1.021 28.413 29.700 -0.445 0.000 1.150 220 E HN 0.446 nan 8.360 nan 0.000 0.362 221 F N -1.021 118.950 119.950 0.036 0.000 2.650 221 F HA 0.506 5.033 4.527 -0.000 0.000 0.320 221 F C -2.106 173.881 175.800 0.311 0.000 1.091 221 F CA -2.843 55.223 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 -0.024 nan 4.420 nan 0.000 0.258 222 P C -0.491 176.993 177.300 0.307 0.000 1.187 222 P CA 0.488 63.848 63.100 0.434 0.000 0.767 222 P CB 0.492 32.326 31.700 0.223 0.000 0.770 223 V N 6.107 126.102 119.914 0.135 0.000 2.614 223 V HA 0.084 4.204 4.120 0.000 0.000 0.291 223 V C 0.423 176.460 176.094 -0.095 0.000 1.049 223 V CA 0.068 62.358 62.300 -0.016 0.000 1.038 223 V CB 0.260 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 6.790 127.179 120.400 -0.018 0.000 2.211 224 K HA 0.516 4.836 4.320 0.000 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 1.313 33.756 32.500 -0.095 0.000 1.084 224 K HN 0.577 nan 8.250 nan 0.000 0.463 225 L N 4.699 125.848 121.223 -0.123 0.000 2.294 225 L HA 0.295 4.635 4.340 0.000 0.000 0.283 225 L C -0.174 176.643 176.870 -0.088 0.000 1.015 225 L CA -0.734 54.092 54.840 -0.023 0.000 0.831 225 L CB 0.715 42.870 42.059 0.159 0.000 1.217 225 L HN 0.488 nan 8.230 nan 0.000 0.420 226 H N 3.641 122.733 119.070 0.036 0.000 2.517 226 H HA 0.390 4.946 4.556 -0.000 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 1.591 31.346 29.762 -0.011 0.000 1.425 226 H HN 0.427 nan 8.280 nan 0.000 0.471 227 Y N 0.632 120.995 120.300 0.104 0.000 2.581 227 Y HA 0.188 4.738 4.550 -0.000 0.000 0.345 227 Y C -0.147 175.774 175.900 0.035 0.000 1.036 227 Y CA -0.615 57.521 58.100 0.059 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 3.762 123.715 119.800 0.255 0.000 3.484 228 Q HA 0.264 4.604 4.340 0.000 0.000 0.255 228 Q C 0.309 176.397 176.000 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 -0.221 120.443 120.570 0.157 0.000 2.248 229 I HA -0.305 3.865 4.170 0.000 0.000 0.248 229 I C 1.585 177.724 176.117 0.037 0.000 1.107 229 I CA 1.754 63.107 61.300 0.088 0.000 1.373 229 I CB -0.690 37.299 38.000 -0.019 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 0.134 4.454 4.320 0.000 0.000 0.198 230 A C 1.785 179.365 177.584 -0.008 0.000 2.008 230 A CA -0.107 51.925 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 0.190 nan 8.150 nan 0.000 0.358 231 E N -0.546 119.641 120.200 -0.021 0.000 2.502 231 E HA 0.245 4.595 4.350 0.000 0.000 0.194 231 E C 0.350 176.943 176.600 -0.012 0.000 1.062 231 E CA 0.492 56.882 56.400 -0.017 0.000 0.867 231 E CB 0.159 29.845 29.700 -0.024 0.000 0.888 231 E HN 0.953 nan 8.360 nan 0.000 0.510 232 G N 1.684 110.479 108.800 -0.008 0.000 2.189 232 G HA2 -0.178 3.782 3.960 0.000 0.000 0.113 232 G HA3 -0.178 3.782 3.960 0.000 0.000 0.113 232 G C 0.355 175.246 174.900 -0.016 0.000 1.038 232 G CA 0.001 45.100 45.100 -0.002 0.000 0.704 232 G HN 0.179 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 5.071 4.480 0.000 0.000 0.341 233 M C 0.651 176.912 176.300 -0.065 0.000 1.226 233 M CA 0.185 55.449 55.300 -0.061 0.000 0.955 233 M CB 0.962 33.503 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 4.608 3.960 0.000 0.000 0.291 234 G HA3 0.648 4.608 3.960 0.000 0.000 0.291 234 G C -1.624 173.291 174.900 0.024 0.000 1.456 234 G CA -0.451 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 5.051 4.350 0.000 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 70.305 68.868 0.071 0.000 1.084 235 T HN 0.977 nan 8.240 nan 0.000 0.483 236 I N -0.663 119.936 120.570 0.047 0.000 2.531 236 I HA 0.466 4.636 4.170 0.000 0.000 0.283 236 I C -0.759 175.304 176.117 -0.089 0.000 1.083 236 I CA -0.783 60.459 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 5.190 119.605 114.554 -0.231 0.000 2.733 237 T HA 0.460 4.810 4.350 0.000 0.000 0.294 237 T C -0.882 173.620 174.700 -0.330 0.000 0.956 237 T CA 0.040 62.007 62.100 -0.221 0.000 0.987 237 T CB 0.154 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 2.676 122.930 120.300 -0.077 0.000 2.328 238 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 238 Y C 0.246 176.076 175.900 -0.117 0.000 0.966 238 Y CA -0.878 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 5.317 124.940 119.600 0.039 0.000 2.167 239 M HA 0.429 4.909 4.480 0.000 0.000 0.333 239 M C -1.468 174.821 176.300 -0.019 0.000 1.030 239 M CA -0.653 54.630 55.300 -0.028 0.000 0.963 239 M CB 1.094 33.685 32.600 -0.014 0.000 1.589 239 M HN 0.628 nan 8.290 nan 0.000 0.431 240 L N 3.500 124.645 121.223 -0.130 0.000 2.334 240 L HA 0.802 5.143 4.340 0.000 0.000 0.273 240 L C -0.156 176.858 176.870 0.241 0.000 1.013 240 L CA -0.557 54.272 54.840 -0.019 0.000 0.816 240 L CB 1.673 43.705 42.059 -0.045 0.000 1.278 240 L HN 0.794 nan 8.230 nan 0.000 0.431 241 A N 5.848 128.791 122.820 0.204 0.000 2.548 241 A HA 0.323 4.643 4.320 0.000 0.000 0.247 241 A C -2.302 175.452 177.584 0.284 0.000 1.067 241 A CA -0.701 51.458 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 -0.097 177.047 177.300 -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 -0.361 119.935 120.500 -0.339 0.000 2.680 243 R HA 0.401 4.741 4.340 0.000 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 30.879 30.300 -0.321 0.000 1.241 243 R HN 0.360 nan 8.270 nan 0.000 0.463 244 I N 2.331 122.797 120.570 -0.173 0.000 2.683 244 I HA -0.081 4.089 4.170 0.000 0.000 0.286 244 I C 1.396 177.429 176.117 -0.140 0.000 1.175 244 I CA 0.720 61.938 61.300 -0.137 0.000 1.429 244 I CB 0.548 38.490 38.000 -0.096 0.000 1.371 244 I HN 0.560 nan 8.210 nan 0.000 0.569 245 Q N 4.309 124.027 119.800 -0.137 0.000 2.239 245 Q HA 0.030 4.370 4.340 0.000 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 28.819 28.738 -0.143 0.000 1.038 245 Q HN 0.721 nan 8.270 nan 0.000 0.458 246 S N 0.037 115.698 115.700 -0.066 0.000 2.416 246 S HA 0.516 4.986 4.470 0.000 0.000 0.287 246 S C -0.643 173.939 174.600 -0.031 0.000 1.139 246 S CA -0.695 57.477 58.200 -0.046 0.000 1.058 246 S CB 1.125 64.301 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 4.640 4.640 0.000 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