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 1r4f_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH DGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMXXXXX DATA SEQUENCE XXXXXXXXYA ADALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.593 174.600 -0.012 0.000 1.055 0 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 K N 1.695 122.082 120.400 -0.021 0.000 2.123 3 K HA 0.570 4.881 4.320 -0.015 0.000 0.259 3 K C -0.693 175.891 176.600 -0.027 0.000 0.960 3 K CA -0.883 55.389 56.287 -0.024 0.000 0.872 3 K CB 1.022 33.507 32.500 -0.026 0.000 1.079 3 K HN 0.520 nan 8.250 nan 0.000 0.440 4 N N 1.394 120.077 118.700 -0.028 0.000 2.483 4 N HA 0.123 4.853 4.740 -0.015 0.000 0.264 4 N C -0.811 174.674 175.510 -0.041 0.000 1.197 4 N CA -0.149 52.881 53.050 -0.034 0.000 0.927 4 N CB 1.087 39.556 38.487 -0.029 0.000 1.065 4 N HN 0.355 nan 8.380 nan 0.000 0.461 5 V N 1.854 121.732 119.914 -0.059 0.000 2.841 5 V HA 0.454 4.565 4.120 -0.015 0.000 0.310 5 V C -0.187 175.848 176.094 -0.099 0.000 1.090 5 V CA -0.833 61.428 62.300 -0.065 0.000 0.930 5 V CB 2.491 34.274 31.823 -0.067 0.000 1.014 5 V HN 0.269 nan 8.190 nan 0.000 0.425 6 V N 4.490 124.362 119.914 -0.071 0.000 2.656 6 V HA 0.521 4.632 4.120 -0.015 0.000 0.307 6 V C -0.805 175.258 176.094 -0.051 0.000 1.051 6 V CA -0.651 61.601 62.300 -0.079 0.000 0.893 6 V CB 1.919 33.729 31.823 -0.023 0.000 0.999 6 V HN 0.676 nan 8.190 nan 0.000 0.426 7 L N 4.143 125.329 121.223 -0.061 0.000 2.272 7 L HA 0.664 4.995 4.340 -0.015 0.000 0.289 7 L C -0.560 176.349 176.870 0.065 0.000 1.032 7 L CA 0.243 55.088 54.840 0.009 0.000 0.810 7 L CB 1.295 43.362 42.059 0.012 0.000 1.205 7 L HN 0.694 nan 8.230 nan 0.000 0.422 8 D N 3.799 124.232 120.400 0.054 0.000 2.464 8 D HA 0.314 4.945 4.640 -0.015 0.000 0.243 8 D C -0.717 175.590 176.300 0.011 0.000 1.104 8 D CA -0.105 53.900 54.000 0.008 0.000 0.883 8 D CB 0.323 41.132 40.800 0.015 0.000 1.050 8 D HN 0.782 nan 8.370 nan 0.000 0.524 9 H N -0.244 118.778 119.070 -0.081 0.000 2.869 9 H HA 0.643 5.189 4.556 -0.015 0.000 0.342 9 H C -0.661 174.555 175.328 -0.187 0.000 1.250 9 H CA -0.838 55.123 56.048 -0.144 0.000 1.217 9 H CB 1.061 30.708 29.762 -0.191 0.000 1.917 9 H HN -0.010 nan 8.280 nan 0.000 0.586 10 D N -1.037 119.280 120.400 -0.138 0.000 2.804 10 D HA 0.177 4.808 4.640 -0.015 0.000 0.308 10 D C 0.847 177.036 176.300 -0.184 0.000 1.371 10 D CA -0.126 53.719 54.000 -0.258 0.000 0.823 10 D CB -0.272 40.288 40.800 -0.401 0.000 1.126 10 D HN 1.180 nan 8.370 nan 0.000 0.467 11 G N 0.710 109.516 108.800 0.010 0.000 2.356 11 G HA2 -0.354 3.597 3.960 -0.015 0.000 0.296 11 G HA3 -0.354 3.597 3.960 -0.015 0.000 0.296 11 G C -0.078 174.603 174.900 -0.365 0.000 1.022 11 G CA 0.373 45.308 45.100 -0.275 0.000 0.961 11 G HN 0.543 nan 8.290 nan 0.000 0.510 12 N N -1.510 116.913 118.700 -0.462 0.000 2.563 12 N HA 0.656 5.387 4.740 -0.015 0.000 0.288 12 N C 1.627 177.048 175.510 -0.149 0.000 1.246 12 N CA -1.092 51.831 53.050 -0.211 0.000 0.946 12 N CB 0.549 38.935 38.487 -0.168 0.000 1.213 12 N HN -0.111 nan 8.380 nan 0.000 0.578 13 L N 0.815 122.073 121.223 0.059 0.000 1.971 13 L HA -0.217 4.114 4.340 -0.015 0.000 0.215 13 L C 1.864 178.817 176.870 0.138 0.000 1.072 13 L CA 1.903 56.847 54.840 0.174 0.000 0.758 13 L CB -1.561 40.614 42.059 0.194 0.000 0.889 13 L HN 0.779 nan 8.230 nan 0.000 0.433 14 D N -1.018 119.458 120.400 0.127 0.000 2.218 14 D HA -0.213 4.418 4.640 -0.015 0.000 0.204 14 D C 1.468 177.761 176.300 -0.012 0.000 0.976 14 D CA 1.061 55.155 54.000 0.157 0.000 0.853 14 D CB -0.547 40.364 40.800 0.186 0.000 0.939 14 D HN 0.415 nan 8.370 nan 0.000 0.481 15 D N -0.012 120.278 120.400 -0.184 0.000 2.117 15 D HA -0.128 4.503 4.640 -0.015 0.000 0.197 15 D C 1.967 177.992 176.300 -0.459 0.000 0.987 15 D CA 0.851 54.628 54.000 -0.372 0.000 0.829 15 D CB -0.339 40.113 40.800 -0.580 0.000 0.961 15 D HN 0.344 nan 8.370 nan 0.000 0.460 16 F N 0.822 120.663 119.950 -0.182 0.000 2.259 16 F HA -0.107 4.412 4.527 -0.014 0.000 0.298 16 F C 2.539 178.233 175.800 -0.176 0.000 1.088 16 F CA 0.074 57.948 58.000 -0.210 0.000 1.358 16 F CB -0.135 38.764 39.000 -0.169 0.000 1.040 16 F HN -0.203 nan 8.300 nan 0.000 0.505 17 V N 0.003 119.922 119.914 0.008 0.000 2.427 17 V HA -0.273 3.838 4.120 -0.015 0.000 0.248 17 V C 2.506 178.558 176.094 -0.070 0.000 1.051 17 V CA 1.706 63.942 62.300 -0.107 0.000 1.048 17 V CB -1.073 30.647 31.823 -0.172 0.000 0.666 17 V HN 0.354 nan 8.190 nan 0.000 0.456 18 A N -0.529 122.268 122.820 -0.039 0.000 1.930 18 A HA -0.229 4.082 4.320 -0.015 0.000 0.217 18 A C 2.263 179.810 177.584 -0.061 0.000 1.175 18 A CA 2.142 54.158 52.037 -0.036 0.000 0.627 18 A CB -0.458 18.511 19.000 -0.051 0.000 0.815 18 A HN 0.511 nan 8.150 nan 0.000 0.443 19 M N -0.324 119.225 119.600 -0.086 0.000 2.099 19 M HA -0.117 4.354 4.480 -0.015 0.000 0.262 19 M C 1.923 178.199 176.300 -0.040 0.000 1.067 19 M CA 1.889 57.149 55.300 -0.066 0.000 1.124 19 M CB -0.221 32.352 32.600 -0.045 0.000 1.353 19 M HN 0.201 nan 8.290 nan 0.000 0.410 20 V N 1.096 120.982 119.914 -0.046 0.000 2.332 20 V HA -0.314 3.797 4.120 -0.015 0.000 0.248 20 V C 2.435 178.490 176.094 -0.065 0.000 1.055 20 V CA 1.800 64.063 62.300 -0.062 0.000 1.038 20 V CB -0.745 31.016 31.823 -0.103 0.000 0.651 20 V HN 0.545 nan 8.190 nan 0.000 0.450 21 L N -0.949 120.232 121.223 -0.069 0.000 2.042 21 L HA -0.213 4.118 4.340 -0.015 0.000 0.210 21 L C 2.365 179.208 176.870 -0.045 0.000 1.076 21 L CA 1.655 56.459 54.840 -0.059 0.000 0.749 21 L CB -0.293 41.748 42.059 -0.029 0.000 0.893 21 L HN 0.331 nan 8.230 nan 0.000 0.432 22 L N -0.970 120.227 121.223 -0.042 0.000 2.005 22 L HA -0.180 4.151 4.340 -0.015 0.000 0.207 22 L C 2.833 179.677 176.870 -0.044 0.000 1.072 22 L CA 1.246 56.058 54.840 -0.046 0.000 0.744 22 L CB -0.796 41.225 42.059 -0.064 0.000 0.895 22 L HN 0.222 nan 8.230 nan 0.000 0.433 23 A N 0.250 123.050 122.820 -0.035 0.000 1.933 23 A HA -0.216 4.095 4.320 -0.015 0.000 0.218 23 A C 2.481 180.063 177.584 -0.003 0.000 1.175 23 A CA 2.080 54.117 52.037 -0.001 0.000 0.628 23 A CB -0.708 18.320 19.000 0.046 0.000 0.814 23 A HN 0.543 nan 8.150 nan 0.000 0.444 24 S N -0.367 115.319 115.700 -0.025 0.000 2.489 24 S HA -0.006 4.455 4.470 -0.015 0.000 0.228 24 S C 0.745 175.321 174.600 -0.040 0.000 0.995 24 S CA 0.437 58.616 58.200 -0.035 0.000 0.934 24 S CB -0.357 62.808 63.200 -0.058 0.000 0.771 24 S HN 0.499 nan 8.310 nan 0.000 0.522 25 N N 2.923 121.599 118.700 -0.040 0.000 3.324 25 N HA 0.112 4.843 4.740 -0.015 0.000 0.302 25 N C 1.061 176.555 175.510 -0.027 0.000 1.360 25 N CA 0.620 53.646 53.050 -0.039 0.000 1.190 25 N CB 0.904 39.366 38.487 -0.042 0.000 1.462 25 N HN 0.680 nan 8.380 nan 0.000 0.532 26 T N -2.547 111.995 114.554 -0.020 0.000 2.849 26 T HA -0.187 4.154 4.350 -0.015 0.000 0.270 26 T C 1.459 176.152 174.700 -0.011 0.000 1.066 26 T CA 1.040 63.134 62.100 -0.009 0.000 1.130 26 T CB 0.104 68.970 68.868 -0.003 0.000 0.864 26 T HN 0.386 nan 8.240 nan 0.000 0.481 27 E N 0.780 120.971 120.200 -0.016 0.000 2.106 27 E HA -0.125 4.216 4.350 -0.015 0.000 0.192 27 E C 1.954 178.545 176.600 -0.014 0.000 0.984 27 E CA 0.980 57.371 56.400 -0.014 0.000 0.806 27 E CB 0.157 29.848 29.700 -0.016 0.000 0.750 27 E HN 0.500 nan 8.360 nan 0.000 0.458 28 K N -0.879 119.510 120.400 -0.018 0.000 2.370 28 K HA 0.209 4.520 4.320 -0.015 0.000 0.194 28 K C 0.070 176.656 176.600 -0.022 0.000 1.070 28 K CA 0.303 56.578 56.287 -0.019 0.000 0.998 28 K CB 1.511 34.000 32.500 -0.019 0.000 0.911 28 K HN -0.039 nan 8.250 nan 0.000 0.533 29 V N 1.662 121.562 119.914 -0.023 0.000 2.531 29 V HA 0.473 4.584 4.120 -0.015 0.000 0.301 29 V C -0.629 175.449 176.094 -0.028 0.000 1.034 29 V CA -1.091 61.191 62.300 -0.029 0.000 0.865 29 V CB 1.781 33.583 31.823 -0.035 0.000 0.995 29 V HN 0.201 nan 8.190 nan 0.000 0.424 30 R N 4.175 124.656 120.500 -0.031 0.000 2.272 30 R HA 0.459 4.790 4.340 -0.015 0.000 0.323 30 R C -1.139 175.124 176.300 -0.061 0.000 1.002 30 R CA -0.786 55.299 56.100 -0.025 0.000 0.900 30 R CB 0.919 31.212 30.300 -0.012 0.000 1.151 30 R HN 0.596 nan 8.270 nan 0.000 0.507 31 L N 7.471 128.636 121.223 -0.097 0.000 2.385 31 L HA 0.170 4.501 4.340 -0.015 0.000 0.281 31 L C 0.712 177.422 176.870 -0.266 0.000 1.106 31 L CA 0.353 55.045 54.840 -0.247 0.000 0.856 31 L CB 0.691 42.521 42.059 -0.382 0.000 1.186 31 L HN 0.757 nan 8.230 nan 0.000 0.453 32 I N 1.864 122.308 120.570 -0.210 0.000 3.883 32 I HA 0.628 4.789 4.170 -0.015 0.000 0.326 32 I C 0.641 176.707 176.117 -0.086 0.000 1.283 32 I CA 0.164 61.413 61.300 -0.086 0.000 1.161 32 I CB -0.192 37.788 38.000 -0.034 0.000 1.012 32 I HN 0.612 nan 8.210 nan 0.000 0.421 33 G N 0.741 109.342 108.800 -0.331 0.000 2.340 33 G HA2 0.635 4.586 3.960 -0.015 0.000 0.298 33 G HA3 0.635 4.586 3.960 -0.015 0.000 0.298 33 G C -2.036 172.743 174.900 -0.201 0.000 1.498 33 G CA -0.163 44.859 45.100 -0.130 0.000 0.847 33 G HN 0.492 nan 8.290 nan 0.000 0.594 34 A N -0.425 122.444 122.820 0.082 0.000 2.572 34 A HA 0.998 5.309 4.320 -0.015 0.000 0.295 34 A C -0.875 176.794 177.584 0.141 0.000 1.072 34 A CA -0.262 51.846 52.037 0.117 0.000 0.691 34 A CB 1.558 20.718 19.000 0.268 0.000 1.291 34 A HN 2.210 nan 8.150 nan 0.000 0.404 35 L N -1.740 119.515 121.223 0.053 0.000 2.393 35 L HA 0.951 5.282 4.340 -0.015 0.000 0.260 35 L C -0.947 175.801 176.870 -0.204 0.000 1.002 35 L CA -0.791 54.045 54.840 -0.006 0.000 0.818 35 L CB 1.809 43.849 42.059 -0.031 0.000 1.369 35 L HN 0.607 nan 8.230 nan 0.000 0.412 36 C N -0.031 119.174 119.300 -0.158 0.000 2.507 36 C HA 0.846 5.297 4.460 -0.015 0.000 0.319 36 C C 0.194 175.075 174.990 -0.183 0.000 1.208 36 C CA -0.270 58.568 59.018 -0.300 0.000 1.619 36 C CB 1.639 29.320 27.740 -0.098 0.000 2.230 36 C HN 0.890 nan 8.230 nan 0.000 0.492 37 T N 0.524 114.935 114.554 -0.237 0.000 2.856 37 T HA 0.235 4.576 4.350 -0.015 0.000 0.283 37 T C -0.311 174.283 174.700 -0.177 0.000 1.008 37 T CA -0.134 61.855 62.100 -0.185 0.000 0.997 37 T CB 1.346 70.053 68.868 -0.269 0.000 0.992 37 T HN 0.733 nan 8.240 nan 0.000 0.454 38 D N 1.717 122.085 120.400 -0.053 0.000 2.934 38 D HA 0.439 5.070 4.640 -0.015 0.000 0.237 38 D C 0.824 177.147 176.300 0.038 0.000 1.158 38 D CA -0.195 53.808 54.000 0.005 0.000 0.971 38 D CB -0.312 40.540 40.800 0.086 0.000 1.123 38 D HN 0.577 nan 8.370 nan 0.000 0.467 39 A N 0.808 123.467 122.820 -0.268 0.000 2.417 39 A HA 0.122 4.433 4.320 -0.015 0.000 0.224 39 A C 1.389 178.614 177.584 -0.598 0.000 2.273 39 A CA -0.175 51.580 52.037 -0.471 0.000 1.018 39 A CB -0.101 18.069 19.000 -1.383 0.000 1.400 39 A HN 0.247 nan 8.150 nan 0.000 0.580 40 D N 0.222 120.012 120.400 -1.017 0.000 2.676 40 D HA 0.304 4.935 4.640 -0.015 0.000 0.239 40 D C -0.485 175.545 176.300 -0.449 0.000 1.213 40 D CA 0.604 53.987 54.000 -1.028 0.000 0.835 40 D CB -0.579 39.494 40.800 -1.212 0.000 1.009 40 D HN 0.630 nan 8.370 nan 0.000 0.479 41 C N -4.027 115.106 119.300 -0.278 0.000 3.038 41 C HA 0.533 4.984 4.460 -0.015 0.000 0.371 41 C C -0.162 174.799 174.990 -0.048 0.000 1.115 41 C CA -1.662 57.287 59.018 -0.115 0.000 1.091 41 C CB -0.530 27.167 27.740 -0.072 0.000 1.426 41 C HN 0.107 nan 8.230 nan 0.000 0.542 42 F N 2.060 122.014 119.950 0.007 0.000 2.506 42 F HA 0.583 5.101 4.527 -0.015 0.000 0.371 42 F C 1.304 177.135 175.800 0.052 0.000 1.078 42 F CA 0.619 58.638 58.000 0.033 0.000 1.195 42 F CB 0.376 39.403 39.000 0.044 0.000 1.099 42 F HN 1.529 nan 8.300 nan 0.000 0.548 43 V N 1.825 121.764 119.914 0.041 0.000 2.317 43 V HA -0.248 3.863 4.120 -0.015 0.000 0.251 43 V C 2.321 178.491 176.094 0.127 0.000 1.065 43 V CA 3.083 65.418 62.300 0.059 0.000 1.049 43 V CB -0.276 31.560 31.823 0.021 0.000 0.651 43 V HN 0.938 nan 8.190 nan 0.000 0.450 44 E N 0.446 120.706 120.200 0.099 0.000 2.070 44 E HA -0.212 4.129 4.350 -0.015 0.000 0.197 44 E C 2.047 178.781 176.600 0.224 0.000 1.004 44 E CA 1.798 58.282 56.400 0.140 0.000 0.805 44 E CB -0.732 29.020 29.700 0.086 0.000 0.744 44 E HN 0.706 nan 8.360 nan 0.000 0.451 45 N N 0.330 119.129 118.700 0.166 0.000 2.106 45 N HA -0.093 4.638 4.740 -0.015 0.000 0.188 45 N C 2.000 177.637 175.510 0.213 0.000 1.029 45 N CA 1.342 54.487 53.050 0.159 0.000 0.848 45 N CB -0.709 37.844 38.487 0.111 0.000 1.007 45 N HN 0.276 nan 8.380 nan 0.000 0.423 46 G N 0.562 109.517 108.800 0.258 0.000 2.442 46 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.219 46 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.219 46 G C 1.402 176.544 174.900 0.403 0.000 1.141 46 G CA 0.362 45.697 45.100 0.392 0.000 0.763 46 G HN 0.301 nan 8.290 nan 0.000 0.554 47 F N 1.894 121.957 119.950 0.188 0.000 2.102 47 F HA -0.051 4.467 4.527 -0.015 0.000 0.298 47 F C 2.388 178.310 175.800 0.203 0.000 1.105 47 F CA 1.709 59.832 58.000 0.205 0.000 1.239 47 F CB -0.262 38.855 39.000 0.195 0.000 0.991 47 F HN 0.080 nan 8.300 nan 0.000 0.474 48 N N 0.397 119.257 118.700 0.266 0.000 2.084 48 N HA -0.159 4.572 4.740 -0.015 0.000 0.190 48 N C 1.910 177.236 175.510 -0.308 0.000 1.030 48 N CA 1.713 54.823 53.050 0.101 0.000 0.849 48 N CB -0.571 38.064 38.487 0.246 0.000 1.012 48 N HN 0.238 nan 8.380 nan 0.000 0.423 49 V N 0.244 120.023 119.914 -0.225 0.000 2.515 49 V HA -0.168 3.943 4.120 -0.015 0.000 0.250 49 V C 1.982 177.781 176.094 -0.491 0.000 1.058 49 V CA 1.691 63.718 62.300 -0.456 0.000 1.064 49 V CB -0.797 30.601 31.823 -0.708 0.000 0.675 49 V HN 0.377 nan 8.190 nan 0.000 0.461 50 T N 0.324 114.728 114.554 -0.250 0.000 2.777 50 T HA -0.091 4.250 4.350 -0.015 0.000 0.266 50 T C 1.951 176.331 174.700 -0.532 0.000 1.040 50 T CA 1.494 63.501 62.100 -0.155 0.000 1.141 50 T CB -0.563 68.372 68.868 0.111 0.000 0.868 50 T HN 0.599 nan 8.240 nan 0.000 0.444 51 G N 1.563 109.708 108.800 -1.092 0.000 2.418 51 G HA2 -0.177 3.773 3.960 -0.015 0.000 0.217 51 G HA3 -0.177 3.773 3.960 -0.015 0.000 0.217 51 G C 1.607 175.622 174.900 -1.476 0.000 1.158 51 G CA 0.549 44.413 45.100 -2.060 0.000 0.771 51 G HN 0.419 nan 8.290 nan 0.000 0.545 52 K N -0.249 119.441 120.400 -1.183 0.000 2.148 52 K HA 0.106 4.417 4.320 -0.015 0.000 0.204 52 K C 2.360 178.697 176.600 -0.438 0.000 1.050 52 K CA 0.649 56.525 56.287 -0.686 0.000 0.942 52 K CB -0.137 32.059 32.500 -0.506 0.000 0.724 52 K HN 0.338 nan 8.250 nan 0.000 0.446 53 I N 0.738 121.058 120.570 -0.417 0.000 2.333 53 I HA -0.218 3.943 4.170 -0.015 0.000 0.246 53 I C 2.557 178.557 176.117 -0.194 0.000 1.106 53 I CA 0.748 61.889 61.300 -0.265 0.000 1.411 53 I CB -0.096 37.768 38.000 -0.226 0.000 1.082 53 I HN 0.218 nan 8.210 nan 0.000 0.420 54 M N 0.335 119.785 119.600 -0.250 0.000 2.086 54 M HA -0.267 4.204 4.480 -0.015 0.000 0.261 54 M C 2.507 178.720 176.300 -0.145 0.000 1.067 54 M CA 2.092 57.275 55.300 -0.196 0.000 1.116 54 M CB -0.205 32.129 32.600 -0.443 0.000 1.348 54 M HN 0.332 nan 8.290 nan 0.000 0.407 55 C N 0.307 119.485 119.300 -0.203 0.000 2.446 55 C HA -0.122 4.329 4.460 -0.015 0.000 0.277 55 C C 2.582 177.560 174.990 -0.020 0.000 1.275 55 C CA 0.709 59.682 59.018 -0.076 0.000 1.727 55 C CB -1.366 26.329 27.740 -0.075 0.000 2.010 55 C HN 0.734 nan 8.230 nan 0.000 0.486 56 L N 0.951 122.126 121.223 -0.079 0.000 2.012 56 L HA -0.173 4.158 4.340 -0.015 0.000 0.210 56 L C 2.321 179.179 176.870 -0.021 0.000 1.073 56 L CA 2.137 56.943 54.840 -0.056 0.000 0.748 56 L CB -0.741 41.264 42.059 -0.091 0.000 0.891 56 L HN 0.320 nan 8.230 nan 0.000 0.431 57 M N -1.727 117.864 119.600 -0.015 0.000 2.123 57 M HA -0.182 4.289 4.480 -0.015 0.000 0.263 57 M C 2.369 178.693 176.300 0.041 0.000 1.069 57 M CA 1.751 57.058 55.300 0.011 0.000 1.133 57 M CB -0.712 31.900 32.600 0.020 0.000 1.356 57 M HN 0.418 nan 8.290 nan 0.000 0.415 58 H N 1.066 120.117 119.070 -0.032 0.000 2.390 58 H HA -0.137 4.410 4.556 -0.015 0.000 0.298 58 H C 1.490 176.811 175.328 -0.013 0.000 1.106 58 H CA 1.861 57.898 56.048 -0.019 0.000 1.297 58 H CB 0.002 29.742 29.762 -0.036 0.000 1.375 58 H HN 0.282 nan 8.280 nan 0.000 0.509 59 N N -0.234 118.467 118.700 0.002 0.000 2.461 59 N HA -0.031 4.700 4.740 -0.015 0.000 0.188 59 N C 0.289 175.765 175.510 -0.058 0.000 1.134 59 N CA 0.645 53.667 53.050 -0.046 0.000 0.878 59 N CB 0.150 38.648 38.487 0.017 0.000 0.972 59 N HN 0.544 nan 8.380 nan 0.000 0.456 60 N N -0.719 117.952 118.700 -0.049 0.000 2.145 60 N HA 0.209 4.940 4.740 -0.015 0.000 0.219 60 N C 0.166 175.658 175.510 -0.029 0.000 1.266 60 N CA 0.022 53.053 53.050 -0.032 0.000 0.902 60 N CB 0.902 39.382 38.487 -0.011 0.000 1.078 60 N HN 0.169 nan 8.380 nan 0.000 0.513 61 M N -2.353 117.218 119.600 -0.048 0.000 3.385 61 M HA 0.420 4.891 4.480 -0.015 0.000 0.286 61 M C -1.742 174.524 176.300 -0.057 0.000 1.381 61 M CA -0.836 54.443 55.300 -0.035 0.000 0.813 61 M CB 1.338 33.933 32.600 -0.009 0.000 1.731 61 M HN -0.271 nan 8.290 nan 0.000 0.460 62 N N 0.969 119.651 118.700 -0.030 0.000 2.605 62 N HA 0.465 5.196 4.740 -0.015 0.000 0.258 62 N C -1.571 173.947 175.510 0.014 0.000 1.156 62 N CA -0.226 52.812 53.050 -0.021 0.000 1.008 62 N CB 0.291 38.773 38.487 -0.009 0.000 1.354 62 N HN 0.389 nan 8.380 nan 0.000 0.509 63 L N 3.230 124.472 121.223 0.031 0.000 2.518 63 L HA 0.490 4.821 4.340 -0.015 0.000 0.262 63 L C -2.721 174.303 176.870 0.256 0.000 0.982 63 L CA -1.889 53.028 54.840 0.127 0.000 0.873 63 L CB 1.502 43.642 42.059 0.136 0.000 1.198 63 L HN 0.191 nan 8.230 nan 0.000 0.427 64 P HA 0.171 nan 4.420 nan 0.000 0.269 64 P C -0.580 176.862 177.300 0.237 0.000 1.209 64 P CA -0.025 63.228 63.100 0.255 0.000 0.776 64 P CB 0.554 32.358 31.700 0.174 0.000 0.876 65 L N 3.609 124.870 121.223 0.063 0.000 2.426 65 L HA 0.287 4.618 4.340 -0.015 0.000 0.271 65 L C 0.385 177.254 176.870 -0.002 0.000 1.169 65 L CA 0.064 54.801 54.840 -0.171 0.000 0.836 65 L CB -0.390 41.483 42.059 -0.310 0.000 1.112 65 L HN 0.404 nan 8.230 nan 0.000 0.465 66 F N 1.964 121.926 119.950 0.020 0.000 2.620 66 F HA 0.801 5.319 4.527 -0.015 0.000 0.320 66 F C -2.682 173.159 175.800 0.069 0.000 1.069 66 F CA -3.053 54.968 58.000 0.035 0.000 0.953 66 F CB 0.292 39.305 39.000 0.022 0.000 1.322 66 F HN 0.170 nan 8.300 nan 0.000 0.479 67 P HA 0.411 nan 4.420 nan 0.000 0.278 67 P C -0.937 176.558 177.300 0.325 0.000 1.238 67 P CA 0.018 63.259 63.100 0.235 0.000 0.794 67 P CB 1.897 33.536 31.700 -0.101 0.000 0.955 68 I N 1.312 122.109 120.570 0.379 0.000 2.447 68 I HA 0.468 4.629 4.170 -0.015 0.000 0.287 68 I C 0.498 176.939 176.117 0.541 0.000 1.023 68 I CA -0.563 60.985 61.300 0.414 0.000 1.083 68 I CB 2.261 40.452 38.000 0.318 0.000 1.245 68 I HN 0.371 nan 8.210 nan 0.000 0.434 69 G N 5.041 114.056 108.800 0.360 0.000 2.448 69 G HA2 0.545 4.496 3.960 -0.015 0.000 0.324 69 G HA3 0.545 4.496 3.960 -0.015 0.000 0.324 69 G C -0.976 174.038 174.900 0.190 0.000 1.203 69 G CA -0.663 44.612 45.100 0.291 0.000 0.954 69 G HN 0.451 nan 8.290 nan 0.000 0.480 70 K N 1.128 121.572 120.400 0.073 0.000 2.227 70 K HA 0.361 4.672 4.320 -0.015 0.000 0.280 70 K C 0.055 176.625 176.600 -0.050 0.000 1.041 70 K CA -0.312 55.968 56.287 -0.011 0.000 0.905 70 K CB 1.741 34.157 32.500 -0.141 0.000 1.068 70 K HN 0.413 nan 8.250 nan 0.000 0.470 71 S N 1.634 117.296 115.700 -0.064 0.000 2.545 71 S HA 0.227 4.688 4.470 -0.015 0.000 0.275 71 S C 0.863 175.415 174.600 -0.080 0.000 1.299 71 S CA -0.522 57.617 58.200 -0.102 0.000 1.048 71 S CB 0.970 64.108 63.200 -0.102 0.000 0.938 71 S HN 0.679 nan 8.310 nan 0.000 0.496 72 A N 4.136 126.883 122.820 -0.122 0.000 2.259 72 A HA 0.531 4.841 4.320 -0.015 0.000 0.208 72 A C 1.091 178.658 177.584 -0.028 0.000 1.201 72 A CA 0.337 52.329 52.037 -0.076 0.000 0.824 72 A CB -0.917 18.022 19.000 -0.103 0.000 0.838 72 A HN 1.202 nan 8.150 nan 0.000 0.485 73 A N 0.016 122.834 122.820 -0.003 0.000 2.540 73 A HA 0.423 4.734 4.320 -0.015 0.000 0.239 73 A C 0.592 178.305 177.584 0.215 0.000 1.061 73 A CA 1.041 53.148 52.037 0.116 0.000 0.758 73 A CB -0.158 18.966 19.000 0.207 0.000 0.991 73 A HN 0.470 nan 8.150 nan 0.000 0.502 74 T N 0.929 115.548 114.554 0.109 0.000 2.856 74 T HA 0.612 4.953 4.350 -0.015 0.000 0.283 74 T C 0.077 174.522 174.700 -0.424 0.000 1.008 74 T CA 0.055 62.141 62.100 -0.024 0.000 0.997 74 T CB 0.928 69.769 68.868 -0.045 0.000 0.992 74 T HN 1.486 nan 8.240 nan 0.000 0.454 75 A N 3.297 125.687 122.820 -0.717 0.000 2.407 75 A HA 0.510 4.821 4.320 -0.015 0.000 0.248 75 A C 1.231 178.370 177.584 -0.740 0.000 1.082 75 A CA -0.427 50.749 52.037 -1.434 0.000 0.785 75 A CB 0.344 18.607 19.000 -1.228 0.000 1.020 75 A HN 0.817 nan 8.150 nan 0.000 0.489 76 V N 1.680 121.160 119.914 -0.723 0.000 2.949 76 V HA 0.067 4.178 4.120 -0.015 0.000 0.245 76 V C 0.199 176.060 176.094 -0.388 0.000 1.086 76 V CA 1.001 63.055 62.300 -0.410 0.000 1.097 76 V CB -0.377 31.255 31.823 -0.318 0.000 0.762 76 V HN 0.819 nan 8.190 nan 0.000 0.470 77 N N 1.027 119.431 118.700 -0.493 0.000 2.581 77 N HA 0.299 5.030 4.740 -0.015 0.000 0.279 77 N C -3.032 172.392 175.510 -0.143 0.000 1.124 77 N CA -0.894 51.935 53.050 -0.367 0.000 0.833 77 N CB 2.059 40.066 38.487 -0.800 0.000 1.338 77 N HN 0.175 nan 8.380 nan 0.000 0.533 78 P HA 0.098 nan 4.420 nan 0.000 0.269 78 P C 0.001 177.611 177.300 0.516 0.000 1.209 78 P CA -0.051 63.226 63.100 0.296 0.000 0.776 78 P CB 0.688 32.506 31.700 0.197 0.000 0.876 79 F N 2.230 122.415 119.950 0.391 0.000 2.527 79 F HA 0.136 4.655 4.527 -0.013 0.000 0.316 79 F C -1.047 174.726 175.800 -0.045 0.000 1.258 79 F CA -1.194 56.796 58.000 -0.016 0.000 1.314 79 F CB -1.490 37.407 39.000 -0.171 0.000 1.200 79 F HN 0.253 nan 8.300 nan 0.000 0.577 80 P HA -0.010 nan 4.420 nan 0.000 0.253 80 P C -0.323 177.034 177.300 0.096 0.000 1.159 80 P CA 0.504 63.630 63.100 0.044 0.000 0.779 80 P CB -0.215 31.465 31.700 -0.032 0.000 0.745 81 K N 1.310 121.784 120.400 0.123 0.000 3.387 81 K HA 0.331 4.642 4.320 -0.015 0.000 0.300 81 K C 0.856 177.503 176.600 0.077 0.000 0.980 81 K CA 1.295 57.645 56.287 0.105 0.000 1.098 81 K CB -1.138 31.424 32.500 0.105 0.000 1.227 81 K HN 0.644 nan 8.250 nan 0.000 0.367 82 E N -1.448 118.792 120.200 0.065 0.000 3.931 82 E HA 0.584 4.925 4.350 -0.015 0.000 0.213 82 E C 0.292 176.915 176.600 0.037 0.000 1.154 82 E CA 0.106 56.536 56.400 0.050 0.000 0.808 82 E CB -0.240 29.492 29.700 0.052 0.000 2.975 82 E HN 1.265 nan 8.360 nan 0.000 0.546 83 W N -0.278 121.040 121.300 0.029 0.000 2.478 83 W HA 0.703 5.354 4.660 -0.015 0.000 0.318 83 W C 0.611 177.129 176.519 -0.001 0.000 1.062 83 W CA 0.781 58.136 57.345 0.017 0.000 1.210 83 W CB 0.306 29.778 29.460 0.020 0.000 1.325 83 W HN 1.354 nan 8.180 nan 0.000 0.496 84 R N 0.811 121.301 120.500 -0.016 0.000 5.479 84 R HA 0.398 4.728 4.340 -0.015 0.000 0.094 84 R C 1.221 177.486 176.300 -0.058 0.000 0.906 84 R CA 0.923 56.989 56.100 -0.055 0.000 0.776 84 R CB -0.796 29.445 30.300 -0.098 0.000 1.106 84 R HN 1.960 nan 8.270 nan 0.000 0.381 85 C N 1.473 120.729 119.300 -0.074 0.000 2.502 85 C HA 0.547 4.998 4.460 -0.015 0.000 0.404 85 C C 1.212 176.209 174.990 0.011 0.000 1.409 85 C CA -0.354 58.640 59.018 -0.041 0.000 1.648 85 C CB -0.381 27.340 27.740 -0.031 0.000 2.571 85 C HN 0.598 nan 8.230 nan 0.000 0.601 86 L N 2.946 124.197 121.223 0.048 0.000 3.016 86 L HA 0.188 4.519 4.340 -0.015 0.000 0.267 86 L C 2.241 179.166 176.870 0.092 0.000 1.182 86 L CA 0.744 55.621 54.840 0.062 0.000 0.997 86 L CB -0.918 41.182 42.059 0.069 0.000 1.354 86 L HN 1.014 nan 8.230 nan 0.000 0.569 87 A N 0.106 123.007 122.820 0.135 0.000 1.972 87 A HA -0.187 4.124 4.320 -0.015 0.000 0.219 87 A C 2.319 179.942 177.584 0.064 0.000 1.169 87 A CA 1.474 53.618 52.037 0.178 0.000 0.635 87 A CB -0.139 19.012 19.000 0.252 0.000 0.810 87 A HN 0.142 nan 8.150 nan 0.000 0.446 88 K N 0.477 120.909 120.400 0.053 0.000 2.057 88 K HA -0.109 4.202 4.320 -0.015 0.000 0.206 88 K C 1.665 178.271 176.600 0.010 0.000 1.050 88 K CA 1.436 57.742 56.287 0.032 0.000 0.935 88 K CB -0.537 31.983 32.500 0.033 0.000 0.715 88 K HN 0.512 nan 8.250 nan 0.000 0.439 89 N N 0.704 119.411 118.700 0.012 0.000 2.043 89 N HA -0.161 4.570 4.740 -0.015 0.000 0.193 89 N C 1.808 177.301 175.510 -0.028 0.000 1.037 89 N CA 1.332 54.382 53.050 -0.001 0.000 0.851 89 N CB -0.242 38.250 38.487 0.009 0.000 1.027 89 N HN 0.151 nan 8.380 nan 0.000 0.422 90 M N 1.192 120.764 119.600 -0.046 0.000 2.144 90 M HA -0.159 4.312 4.480 -0.015 0.000 0.260 90 M C 1.529 177.746 176.300 -0.139 0.000 1.067 90 M CA 1.162 56.393 55.300 -0.116 0.000 1.095 90 M CB -1.335 31.142 32.600 -0.205 0.000 1.365 90 M HN 0.058 nan 8.290 nan 0.000 0.406 91 D N 0.561 120.895 120.400 -0.109 0.000 2.271 91 D HA -0.166 4.465 4.640 -0.015 0.000 0.207 91 D C 0.887 177.149 176.300 -0.064 0.000 0.983 91 D CA 1.061 55.007 54.000 -0.090 0.000 0.878 91 D CB 0.024 40.805 40.800 -0.032 0.000 0.920 91 D HN 0.301 nan 8.370 nan 0.000 0.479 92 D N -0.831 119.539 120.400 -0.051 0.000 2.369 92 D HA 0.039 4.670 4.640 -0.015 0.000 0.211 92 D C 0.306 176.578 176.300 -0.047 0.000 1.077 92 D CA -0.252 53.726 54.000 -0.037 0.000 0.842 92 D CB -0.116 40.673 40.800 -0.020 0.000 0.947 92 D HN 0.206 nan 8.370 nan 0.000 0.509 93 M N 2.463 122.022 119.600 -0.068 0.000 2.260 93 M HA 0.019 4.490 4.480 -0.015 0.000 0.348 93 M C -1.449 174.811 176.300 -0.066 0.000 1.342 93 M CA -1.316 53.942 55.300 -0.071 0.000 1.040 93 M CB 0.886 33.426 32.600 -0.101 0.000 1.810 93 M HN -0.187 nan 8.290 nan 0.000 0.453 94 P HA -0.170 nan 4.420 nan 0.000 0.216 94 P C 1.396 178.663 177.300 -0.055 0.000 1.153 94 P CA 1.316 64.389 63.100 -0.046 0.000 0.848 94 P CB -0.090 31.588 31.700 -0.035 0.000 0.787 95 I N -0.645 119.887 120.570 -0.064 0.000 2.700 95 I HA -0.128 4.033 4.170 -0.015 0.000 0.261 95 I C 1.905 177.970 176.117 -0.087 0.000 1.219 95 I CA 1.184 62.443 61.300 -0.069 0.000 1.463 95 I CB -0.657 37.299 38.000 -0.074 0.000 1.092 95 I HN -0.159 nan 8.210 nan 0.000 0.452 96 L N -0.094 121.067 121.223 -0.103 0.000 2.700 96 L HA 0.232 4.563 4.340 -0.015 0.000 0.234 96 L C 0.580 177.387 176.870 -0.105 0.000 1.156 96 L CA 0.055 54.816 54.840 -0.132 0.000 0.946 96 L CB -0.290 41.658 42.059 -0.184 0.000 1.216 96 L HN 0.130 nan 8.230 nan 0.000 0.493 97 N N 0.629 119.287 118.700 -0.070 0.000 2.433 97 N HA 0.316 5.047 4.740 -0.015 0.000 0.270 97 N C -0.128 175.364 175.510 -0.028 0.000 1.354 97 N CA -0.043 52.981 53.050 -0.043 0.000 0.889 97 N CB 1.291 39.757 38.487 -0.034 0.000 1.285 97 N HN 0.189 nan 8.380 nan 0.000 0.503 98 I N 1.843 122.394 120.570 -0.033 0.000 2.436 98 I HA 0.108 4.269 4.170 -0.015 0.000 0.289 98 I C -1.138 174.973 176.117 -0.010 0.000 1.083 98 I CA -1.577 59.709 61.300 -0.023 0.000 1.372 98 I CB 1.045 39.028 38.000 -0.028 0.000 1.408 98 I HN -0.207 nan 8.210 nan 0.000 0.516 99 P HA -0.306 nan 4.420 nan 0.000 0.222 99 P C 1.396 178.703 177.300 0.011 0.000 1.157 99 P CA 1.657 64.761 63.100 0.005 0.000 0.905 99 P CB 0.029 31.729 31.700 0.001 0.000 0.792 100 E N -1.114 119.090 120.200 0.007 0.000 2.110 100 E HA -0.232 4.109 4.350 -0.015 0.000 0.193 100 E C 1.511 178.126 176.600 0.025 0.000 0.988 100 E CA 1.332 57.740 56.400 0.013 0.000 0.804 100 E CB -0.837 28.867 29.700 0.007 0.000 0.745 100 E HN 0.229 nan 8.360 nan 0.000 0.458 101 N N 0.886 119.596 118.700 0.016 0.000 2.207 101 N HA -0.074 4.657 4.740 -0.015 0.000 0.182 101 N C 2.068 177.607 175.510 0.048 0.000 1.020 101 N CA 1.361 54.422 53.050 0.019 0.000 0.858 101 N CB -0.248 38.229 38.487 -0.017 0.000 0.991 101 N HN 0.104 nan 8.380 nan 0.000 0.427 102 V N 1.635 121.579 119.914 0.049 0.000 2.515 102 V HA -0.134 3.977 4.120 -0.015 0.000 0.250 102 V C 2.355 178.520 176.094 0.118 0.000 1.058 102 V CA 1.259 63.621 62.300 0.104 0.000 1.064 102 V CB -0.478 31.387 31.823 0.071 0.000 0.675 102 V HN 0.347 nan 8.190 nan 0.000 0.461 103 E N 0.233 120.474 120.200 0.068 0.000 2.077 103 E HA -0.265 4.076 4.350 -0.015 0.000 0.193 103 E C 2.194 178.826 176.600 0.055 0.000 0.989 103 E CA 1.500 57.928 56.400 0.046 0.000 0.800 103 E CB -0.103 29.614 29.700 0.028 0.000 0.746 103 E HN 0.457 nan 8.360 nan 0.000 0.452 104 L N 0.875 122.143 121.223 0.075 0.000 2.046 104 L HA -0.152 4.179 4.340 -0.015 0.000 0.208 104 L C 2.041 178.986 176.870 0.125 0.000 1.077 104 L CA 1.896 56.782 54.840 0.077 0.000 0.747 104 L CB -0.892 41.215 42.059 0.080 0.000 0.896 104 L HN 0.403 nan 8.230 nan 0.000 0.432 105 W N 0.471 121.725 121.300 -0.076 0.000 2.355 105 W HA -0.244 4.407 4.660 -0.015 0.000 0.309 105 W C 1.897 178.380 176.519 -0.059 0.000 1.206 105 W CA 1.296 58.586 57.345 -0.092 0.000 1.284 105 W CB 0.024 29.424 29.460 -0.100 0.000 1.145 105 W HN 0.265 nan 8.180 nan 0.000 0.502 106 D N 0.337 120.704 120.400 -0.056 0.000 2.149 106 D HA -0.235 4.396 4.640 -0.015 0.000 0.198 106 D C 1.906 178.096 176.300 -0.184 0.000 0.990 106 D CA 1.673 55.568 54.000 -0.175 0.000 0.839 106 D CB -0.484 40.279 40.800 -0.062 0.000 0.948 106 D HN 0.259 nan 8.370 nan 0.000 0.460 107 K N 0.774 121.109 120.400 -0.108 0.000 2.057 107 K HA -0.064 4.247 4.320 -0.015 0.000 0.206 107 K C 2.044 178.569 176.600 -0.124 0.000 1.050 107 K CA 0.837 57.069 56.287 -0.092 0.000 0.935 107 K CB 0.013 32.487 32.500 -0.042 0.000 0.715 107 K HN 0.269 nan 8.250 nan 0.000 0.439 108 I N -2.462 118.019 120.570 -0.149 0.000 3.883 108 I HA 0.151 4.312 4.170 -0.015 0.000 0.326 108 I C 1.540 177.481 176.117 -0.293 0.000 1.283 108 I CA -0.092 61.116 61.300 -0.154 0.000 1.161 108 I CB 0.270 38.228 38.000 -0.070 0.000 1.012 108 I HN -0.087 nan 8.210 nan 0.000 0.421 109 K N 2.739 122.835 120.400 -0.508 0.000 2.002 109 K HA -0.056 4.255 4.320 -0.015 0.000 0.209 109 K C 2.219 178.632 176.600 -0.311 0.000 1.048 109 K CA 2.193 58.061 56.287 -0.699 0.000 0.930 109 K CB -0.484 31.546 32.500 -0.783 0.000 0.714 109 K HN 0.414 nan 8.250 nan 0.000 0.438 110 A N 0.652 123.332 122.820 -0.233 0.000 1.917 110 A HA -0.272 4.039 4.320 -0.015 0.000 0.219 110 A C 2.155 179.642 177.584 -0.163 0.000 1.182 110 A CA 2.289 54.226 52.037 -0.166 0.000 0.633 110 A CB -0.859 18.058 19.000 -0.138 0.000 0.819 110 A HN 0.577 nan 8.150 nan 0.000 0.448 111 E N 0.531 120.637 120.200 -0.157 0.000 2.058 111 E HA -0.192 4.149 4.350 -0.015 0.000 0.194 111 E C 1.878 178.312 176.600 -0.276 0.000 0.997 111 E CA 1.863 58.153 56.400 -0.183 0.000 0.801 111 E CB -0.239 29.402 29.700 -0.099 0.000 0.746 111 E HN 0.626 nan 8.360 nan 0.000 0.450 112 N N 0.648 119.306 118.700 -0.070 0.000 2.188 112 N HA -0.148 4.583 4.740 -0.015 0.000 0.184 112 N C 1.308 176.886 175.510 0.112 0.000 1.018 112 N CA 1.442 54.589 53.050 0.161 0.000 0.858 112 N CB -0.255 38.500 38.487 0.448 0.000 0.989 112 N HN 0.518 nan 8.380 nan 0.000 0.426 113 E N 0.462 120.661 120.200 -0.002 0.000 2.515 113 E HA -0.043 4.298 4.350 -0.015 0.000 0.201 113 E C 1.610 178.103 176.600 -0.178 0.000 1.071 113 E CA 0.896 57.189 56.400 -0.177 0.000 0.880 113 E CB -0.280 29.287 29.700 -0.222 0.000 0.828 113 E HN 0.321 nan 8.360 nan 0.000 0.540 114 K N 0.904 121.157 120.400 -0.245 0.000 2.361 114 K HA 0.063 4.373 4.320 -0.015 0.000 0.196 114 K C 0.131 176.609 176.600 -0.203 0.000 1.039 114 K CA 0.530 56.661 56.287 -0.259 0.000 1.001 114 K CB -0.471 31.824 32.500 -0.343 0.000 0.795 114 K HN 0.104 nan 8.250 nan 0.000 0.495 115 Y N 0.854 121.154 120.300 -0.001 0.000 2.307 115 Y HA 0.436 4.977 4.550 -0.015 0.000 0.324 115 Y C 0.648 176.530 175.900 -0.031 0.000 1.238 115 Y CA -1.554 56.550 58.100 0.007 0.000 1.280 115 Y CB 1.231 39.721 38.460 0.049 0.000 1.248 115 Y HN 0.146 nan 8.280 nan 0.000 0.508 116 E N 0.936 121.222 120.200 0.144 0.000 2.129 116 E HA 0.248 4.589 4.350 -0.015 0.000 0.268 116 E C 0.920 177.496 176.600 -0.041 0.000 0.900 116 E CA -0.212 56.188 56.400 0.001 0.000 0.755 116 E CB 1.540 31.214 29.700 -0.043 0.000 1.117 116 E HN 0.882 nan 8.360 nan 0.000 0.410 117 G N 4.321 113.084 108.800 -0.062 0.000 2.649 117 G HA2 -0.379 3.572 3.960 -0.015 0.000 0.220 117 G HA3 -0.379 3.572 3.960 -0.015 0.000 0.220 117 G C 1.177 175.969 174.900 -0.180 0.000 1.189 117 G CA 1.313 46.360 45.100 -0.088 0.000 0.777 117 G HN 0.618 nan 8.290 nan 0.000 0.602 118 Q N -0.799 118.778 119.800 -0.371 0.000 2.061 118 Q HA -0.186 4.145 4.340 -0.015 0.000 0.204 118 Q C 2.641 178.390 176.000 -0.417 0.000 0.984 118 Q CA 1.687 57.130 55.803 -0.601 0.000 0.846 118 Q CB -0.226 27.646 28.738 -1.443 0.000 0.902 118 Q HN 0.529 nan 8.270 nan 0.000 0.421 119 Q N 0.768 120.350 119.800 -0.364 0.000 2.119 119 Q HA -0.152 4.179 4.340 -0.015 0.000 0.201 119 Q C 1.813 177.838 176.000 0.042 0.000 0.972 119 Q CA 1.025 56.865 55.803 0.061 0.000 0.847 119 Q CB -0.256 28.558 28.738 0.127 0.000 0.903 119 Q HN 0.346 nan 8.270 nan 0.000 0.433 120 L N -0.243 120.960 121.223 -0.034 0.000 2.046 120 L HA -0.094 4.237 4.340 -0.015 0.000 0.208 120 L C 2.039 178.876 176.870 -0.055 0.000 1.077 120 L CA 1.682 56.473 54.840 -0.082 0.000 0.747 120 L CB -0.942 41.030 42.059 -0.145 0.000 0.896 120 L HN 0.451 nan 8.230 nan 0.000 0.432 121 L N 0.052 121.256 121.223 -0.032 0.000 2.012 121 L HA -0.124 4.207 4.340 -0.015 0.000 0.210 121 L C 2.497 179.409 176.870 0.069 0.000 1.073 121 L CA 2.202 57.056 54.840 0.023 0.000 0.748 121 L CB -1.220 40.853 42.059 0.024 0.000 0.891 121 L HN 0.287 nan 8.230 nan 0.000 0.431 122 A N -0.649 122.179 122.820 0.015 0.000 1.883 122 A HA -0.225 4.086 4.320 -0.015 0.000 0.217 122 A C 1.998 179.548 177.584 -0.056 0.000 1.186 122 A CA 1.972 53.968 52.037 -0.067 0.000 0.624 122 A CB -0.915 18.025 19.000 -0.100 0.000 0.822 122 A HN 0.580 nan 8.150 nan 0.000 0.444 123 D N -0.084 120.290 120.400 -0.042 0.000 2.178 123 D HA -0.061 4.570 4.640 -0.015 0.000 0.202 123 D C 1.918 178.208 176.300 -0.016 0.000 0.974 123 D CA 0.845 54.822 54.000 -0.038 0.000 0.841 123 D CB -0.280 40.513 40.800 -0.012 0.000 0.953 123 D HN 0.467 nan 8.370 nan 0.000 0.478 124 L N 0.224 121.443 121.223 -0.007 0.000 2.109 124 L HA -0.097 4.234 4.340 -0.015 0.000 0.207 124 L C 2.477 179.359 176.870 0.020 0.000 1.086 124 L CA 0.477 55.315 54.840 -0.003 0.000 0.760 124 L CB -0.183 41.868 42.059 -0.014 0.000 0.910 124 L HN -0.080 nan 8.230 nan 0.000 0.437 125 V N -0.374 119.582 119.914 0.071 0.000 2.283 125 V HA -0.247 3.864 4.120 -0.015 0.000 0.243 125 V C 2.378 178.483 176.094 0.019 0.000 1.039 125 V CA 1.763 64.100 62.300 0.062 0.000 1.016 125 V CB -0.308 31.624 31.823 0.182 0.000 0.650 125 V HN 0.364 nan 8.190 nan 0.000 0.449 126 M N 0.171 119.794 119.600 0.038 0.000 2.229 126 M HA -0.079 4.392 4.480 -0.015 0.000 0.264 126 M C 1.639 177.932 176.300 -0.012 0.000 1.063 126 M CA 1.331 56.628 55.300 -0.004 0.000 1.114 126 M CB -0.405 32.160 32.600 -0.058 0.000 1.387 126 M HN 0.335 nan 8.290 nan 0.000 0.420 127 N N 0.057 118.752 118.700 -0.009 0.000 2.412 127 N HA 0.037 4.768 4.740 -0.015 0.000 0.184 127 N C 0.459 175.970 175.510 0.001 0.000 1.101 127 N CA 0.161 53.211 53.050 -0.001 0.000 0.881 127 N CB 0.217 38.707 38.487 0.004 0.000 0.969 127 N HN 0.126 nan 8.380 nan 0.000 0.459 128 S N 0.431 116.128 115.700 -0.004 0.000 2.572 128 S HA 0.252 4.713 4.470 -0.015 0.000 0.279 128 S C 1.408 176.004 174.600 -0.008 0.000 1.341 128 S CA 0.335 58.532 58.200 -0.006 0.000 1.043 128 S CB 1.205 64.397 63.200 -0.013 0.000 0.887 128 S HN 0.449 nan 8.310 nan 0.000 0.516 129 E N 3.371 123.568 120.200 -0.005 0.000 2.051 129 E HA 0.063 4.404 4.350 -0.015 0.000 0.189 129 E C 0.740 177.333 176.600 -0.011 0.000 0.979 129 E CA 0.913 57.310 56.400 -0.005 0.000 0.803 129 E CB -0.398 29.302 29.700 -0.001 0.000 0.761 129 E HN 0.794 nan 8.360 nan 0.000 0.451 130 E N 0.099 120.291 120.200 -0.014 0.000 2.254 130 E HA 0.379 4.720 4.350 -0.015 0.000 0.261 130 E C -0.447 176.136 176.600 -0.029 0.000 1.051 130 E CA -0.624 55.765 56.400 -0.020 0.000 0.902 130 E CB 1.110 30.800 29.700 -0.017 0.000 1.168 130 E HN 0.271 nan 8.360 nan 0.000 0.423 131 K N 0.191 120.569 120.400 -0.036 0.000 2.276 131 K HA 0.254 4.565 4.320 -0.015 0.000 0.259 131 K C -0.334 176.236 176.600 -0.049 0.000 1.001 131 K CA -0.189 56.067 56.287 -0.051 0.000 0.927 131 K CB 0.571 33.038 32.500 -0.055 0.000 0.969 131 K HN 0.136 nan 8.250 nan 0.000 0.490 132 V N 1.339 121.215 119.914 -0.063 0.000 2.604 132 V HA 0.193 4.304 4.120 -0.015 0.000 0.305 132 V C -0.262 175.801 176.094 -0.051 0.000 1.043 132 V CA -0.919 61.350 62.300 -0.051 0.000 0.888 132 V CB 2.021 33.818 31.823 -0.043 0.000 0.995 132 V HN 0.742 nan 8.190 nan 0.000 0.429 133 T N 5.579 120.114 114.554 -0.031 0.000 2.744 133 T HA 0.576 4.917 4.350 -0.015 0.000 0.291 133 T C -0.101 174.598 174.700 -0.002 0.000 0.957 133 T CA 0.001 62.093 62.100 -0.013 0.000 1.002 133 T CB 0.358 69.228 68.868 0.003 0.000 0.919 133 T HN 0.389 nan 8.240 nan 0.000 0.468 134 I N 2.602 123.180 120.570 0.013 0.000 2.315 134 I HA 0.269 4.430 4.170 -0.015 0.000 0.291 134 I C 0.376 176.519 176.117 0.043 0.000 1.006 134 I CA -0.570 60.750 61.300 0.035 0.000 1.265 134 I CB 0.929 38.970 38.000 0.069 0.000 1.387 134 I HN 0.597 nan 8.210 nan 0.000 0.475 135 C N 8.362 127.681 119.300 0.033 0.000 2.203 135 C HA 0.481 4.932 4.460 -0.015 0.000 0.325 135 C C 0.205 175.218 174.990 0.038 0.000 1.156 135 C CA -0.372 58.668 59.018 0.036 0.000 1.597 135 C CB -0.646 27.104 27.740 0.016 0.000 2.148 135 C HN 0.548 nan 8.230 nan 0.000 0.472 136 V N 7.045 126.989 119.914 0.049 0.000 2.385 136 V HA 0.338 4.449 4.120 -0.015 0.000 0.269 136 V C 1.249 177.372 176.094 0.047 0.000 1.043 136 V CA 0.283 62.611 62.300 0.047 0.000 0.906 136 V CB 1.164 33.018 31.823 0.052 0.000 0.995 136 V HN 0.927 nan 8.190 nan 0.000 0.467 137 T N 0.474 115.049 114.554 0.035 0.000 3.084 137 T HA 0.424 4.765 4.350 -0.015 0.000 0.270 137 T C 0.654 175.359 174.700 0.010 0.000 1.008 137 T CA 0.340 62.455 62.100 0.025 0.000 0.900 137 T CB 0.580 69.447 68.868 -0.002 0.000 1.084 137 T HN 0.742 nan 8.240 nan 0.000 0.538 138 G N 1.437 110.233 108.800 -0.007 0.000 3.262 138 G HA2 0.719 4.670 3.960 -0.015 0.000 0.229 138 G HA3 0.719 4.670 3.960 -0.015 0.000 0.229 138 G C -3.063 171.831 174.900 -0.010 0.000 1.280 138 G CA -1.905 43.154 45.100 -0.068 0.000 0.951 138 G HN 0.033 nan 8.290 nan 0.000 0.589 139 P HA 0.256 nan 4.420 nan 0.000 0.273 139 P C 0.375 177.744 177.300 0.116 0.000 1.250 139 P CA -0.243 62.917 63.100 0.100 0.000 0.793 139 P CB 0.798 32.584 31.700 0.143 0.000 1.011 140 L N 0.277 121.608 121.223 0.179 0.000 2.629 140 L HA 0.032 4.363 4.340 -0.015 0.000 0.230 140 L C 1.675 178.641 176.870 0.160 0.000 1.151 140 L CA 0.422 55.341 54.840 0.132 0.000 0.924 140 L CB -0.568 41.546 42.059 0.092 0.000 1.137 140 L HN 0.326 nan 8.230 nan 0.000 0.457 141 S N 0.387 116.220 115.700 0.223 0.000 2.402 141 S HA -0.155 4.306 4.470 -0.015 0.000 0.233 141 S C 1.658 176.372 174.600 0.191 0.000 1.030 141 S CA 1.376 59.719 58.200 0.239 0.000 1.003 141 S CB -0.199 63.213 63.200 0.354 0.000 0.813 141 S HN 0.582 nan 8.310 nan 0.000 0.477 142 N N 0.987 119.764 118.700 0.129 0.000 2.290 142 N HA 0.032 4.763 4.740 -0.015 0.000 0.179 142 N C 1.717 177.306 175.510 0.132 0.000 1.016 142 N CA 0.801 53.906 53.050 0.091 0.000 0.871 142 N CB -0.399 38.093 38.487 0.007 0.000 0.987 142 N HN 0.260 nan 8.380 nan 0.000 0.431 143 V N 1.822 121.813 119.914 0.128 0.000 2.453 143 V HA -0.091 4.020 4.120 -0.015 0.000 0.247 143 V C 2.521 178.701 176.094 0.143 0.000 1.048 143 V CA 1.606 63.999 62.300 0.156 0.000 1.049 143 V CB -0.865 31.056 31.823 0.164 0.000 0.672 143 V HN 0.247 nan 8.190 nan 0.000 0.457 144 A N -0.929 121.977 122.820 0.145 0.000 1.930 144 A HA -0.253 4.058 4.320 -0.015 0.000 0.217 144 A C 1.936 179.598 177.584 0.130 0.000 1.175 144 A CA 1.687 53.800 52.037 0.128 0.000 0.627 144 A CB -0.827 18.251 19.000 0.130 0.000 0.815 144 A HN 0.704 nan 8.150 nan 0.000 0.443 145 W N 0.312 121.597 121.300 -0.023 0.000 2.333 145 W HA -0.269 4.382 4.660 -0.016 0.000 0.316 145 W C 2.391 178.855 176.519 -0.091 0.000 1.215 145 W CA 2.186 59.506 57.345 -0.042 0.000 1.278 145 W CB -0.665 28.777 29.460 -0.029 0.000 1.154 145 W HN 0.369 nan 8.180 nan 0.000 0.486 146 C N 0.215 119.574 119.300 0.097 0.000 2.413 146 C HA -0.230 4.221 4.460 -0.015 0.000 0.276 146 C C 2.691 177.545 174.990 -0.228 0.000 1.236 146 C CA 1.299 60.141 59.018 -0.292 0.000 1.735 146 C CB -1.548 25.412 27.740 -1.299 0.000 2.031 146 C HN 0.370 nan 8.230 nan 0.000 0.474 147 I N 1.110 121.641 120.570 -0.065 0.000 2.127 147 I HA -0.224 3.937 4.170 -0.015 0.000 0.241 147 I C 2.188 178.295 176.117 -0.017 0.000 1.075 147 I CA 1.701 63.061 61.300 0.100 0.000 1.334 147 I CB -0.678 37.403 38.000 0.136 0.000 1.040 147 I HN 0.354 nan 8.210 nan 0.000 0.405 148 D N 0.658 120.998 120.400 -0.100 0.000 2.178 148 D HA -0.200 4.431 4.640 -0.015 0.000 0.201 148 D C 2.061 178.188 176.300 -0.287 0.000 0.980 148 D CA 1.276 55.177 54.000 -0.165 0.000 0.842 148 D CB -0.101 40.594 40.800 -0.176 0.000 0.948 148 D HN 0.364 nan 8.370 nan 0.000 0.472 149 K N -0.475 119.652 120.400 -0.456 0.000 2.044 149 K HA -0.073 4.238 4.320 -0.015 0.000 0.204 149 K C 1.311 177.536 176.600 -0.625 0.000 1.045 149 K CA 0.714 56.593 56.287 -0.680 0.000 0.951 149 K CB 0.074 31.900 32.500 -1.124 0.000 0.738 149 K HN 0.091 nan 8.250 nan 0.000 0.443 150 Y N 0.392 120.584 120.300 -0.180 0.000 2.458 150 Y HA 0.270 4.811 4.550 -0.015 0.000 0.256 150 Y C 1.286 177.205 175.900 0.031 0.000 1.159 150 Y CA -0.033 58.040 58.100 -0.045 0.000 1.261 150 Y CB 0.388 38.860 38.460 0.020 0.000 1.119 150 Y HN 0.361 nan 8.280 nan 0.000 0.524 151 G N 1.345 110.222 108.800 0.128 0.000 2.661 151 G HA2 -0.523 3.428 3.960 -0.015 0.000 0.327 151 G HA3 -0.523 3.428 3.960 -0.015 0.000 0.327 151 G C 1.163 176.167 174.900 0.173 0.000 1.320 151 G CA 1.103 46.274 45.100 0.119 0.000 0.997 151 G HN 0.433 nan 8.290 nan 0.000 0.543 152 E N 0.315 120.578 120.200 0.105 0.000 2.209 152 E HA -0.100 4.241 4.350 -0.015 0.000 0.196 152 E C 2.452 179.105 176.600 0.089 0.000 0.993 152 E CA 1.663 58.111 56.400 0.079 0.000 0.819 152 E CB -0.159 29.567 29.700 0.045 0.000 0.745 152 E HN 0.573 nan 8.360 nan 0.000 0.477 153 K N -0.613 119.868 120.400 0.135 0.000 2.147 153 K HA -0.147 4.163 4.320 -0.015 0.000 0.205 153 K C 1.789 178.481 176.600 0.153 0.000 1.049 153 K CA 1.240 57.609 56.287 0.136 0.000 0.936 153 K CB -0.157 32.454 32.500 0.186 0.000 0.722 153 K HN 0.171 nan 8.250 nan 0.000 0.446 154 F N 1.638 121.622 119.950 0.058 0.000 2.123 154 F HA -0.147 4.371 4.527 -0.016 0.000 0.289 154 F C 2.478 178.289 175.800 0.018 0.000 1.099 154 F CA 1.712 59.725 58.000 0.022 0.000 1.234 154 F CB -0.934 38.109 39.000 0.072 0.000 1.034 154 F HN 0.014 nan 8.300 nan 0.000 0.479 155 T N -1.267 113.188 114.554 -0.166 0.000 2.759 155 T HA -0.226 4.115 4.350 -0.015 0.000 0.269 155 T C 2.213 176.782 174.700 -0.219 0.000 1.042 155 T CA 1.733 63.667 62.100 -0.278 0.000 1.140 155 T CB -1.410 67.430 68.868 -0.048 0.000 0.864 155 T HN 0.414 nan 8.240 nan 0.000 0.455 156 S N 1.232 116.861 115.700 -0.118 0.000 2.469 156 S HA -0.000 4.461 4.470 -0.015 0.000 0.238 156 S C 1.856 176.389 174.600 -0.112 0.000 0.998 156 S CA 0.361 58.510 58.200 -0.085 0.000 0.957 156 S CB -0.354 62.824 63.200 -0.037 0.000 0.764 156 S HN 0.368 nan 8.310 nan 0.000 0.514 157 K N 1.051 121.348 120.400 -0.172 0.000 2.393 157 K HA 0.320 4.631 4.320 -0.015 0.000 0.193 157 K C -0.051 176.427 176.600 -0.204 0.000 1.026 157 K CA 0.035 56.227 56.287 -0.160 0.000 1.064 157 K CB 0.196 32.613 32.500 -0.138 0.000 0.833 157 K HN 0.326 nan 8.250 nan 0.000 0.521 158 V N 2.437 122.182 119.914 -0.282 0.000 2.432 158 V HA 0.018 4.129 4.120 -0.015 0.000 0.271 158 V C 1.620 177.633 176.094 -0.136 0.000 1.046 158 V CA -0.101 62.050 62.300 -0.248 0.000 0.945 158 V CB 1.403 33.027 31.823 -0.333 0.000 0.992 158 V HN 0.151 nan 8.190 nan 0.000 0.471 159 E N 4.501 124.645 120.200 -0.093 0.000 2.017 159 E HA -0.116 4.225 4.350 -0.015 0.000 0.193 159 E C 0.663 177.235 176.600 -0.048 0.000 0.997 159 E CA 1.757 58.121 56.400 -0.060 0.000 0.804 159 E CB 0.258 29.933 29.700 -0.043 0.000 0.757 159 E HN 0.910 nan 8.360 nan 0.000 0.448 160 E N -2.440 117.741 120.200 -0.032 0.000 2.388 160 E HA 0.263 4.604 4.350 -0.015 0.000 0.281 160 E C -1.613 174.997 176.600 0.017 0.000 1.046 160 E CA -0.790 55.608 56.400 -0.003 0.000 0.825 160 E CB 0.588 30.300 29.700 0.021 0.000 1.243 160 E HN 0.073 nan 8.360 nan 0.000 0.438 161 C N 2.901 122.221 119.300 0.033 0.000 2.258 161 C HA 0.474 4.925 4.460 -0.015 0.000 0.321 161 C C -0.394 174.643 174.990 0.078 0.000 1.168 161 C CA -0.197 58.846 59.018 0.042 0.000 1.531 161 C CB -0.439 27.312 27.740 0.019 0.000 2.095 161 C HN 0.485 nan 8.230 nan 0.000 0.449 162 V N 8.441 128.418 119.914 0.104 0.000 2.389 162 V HA 0.341 4.452 4.120 -0.015 0.000 0.264 162 V C 0.249 176.421 176.094 0.130 0.000 1.049 162 V CA 0.230 62.620 62.300 0.150 0.000 0.932 162 V CB 0.493 32.431 31.823 0.190 0.000 1.011 162 V HN 0.694 nan 8.190 nan 0.000 0.475 163 I N 5.684 126.353 120.570 0.165 0.000 2.404 163 I HA 0.456 4.617 4.170 -0.015 0.000 0.293 163 I C -0.053 176.198 176.117 0.224 0.000 0.992 163 I CA -0.446 60.949 61.300 0.158 0.000 1.149 163 I CB 1.798 39.872 38.000 0.123 0.000 1.315 163 I HN 0.449 nan 8.210 nan 0.000 0.446 164 M N 5.722 125.425 119.600 0.172 0.000 2.088 164 M HA 0.699 5.170 4.480 -0.015 0.000 0.346 164 M C -0.428 175.986 176.300 0.190 0.000 1.111 164 M CA -0.121 55.288 55.300 0.182 0.000 1.017 164 M CB 0.347 33.009 32.600 0.103 0.000 1.568 164 M HN 0.816 nan 8.290 nan 0.000 0.445 165 G N 2.424 111.349 108.800 0.209 0.000 2.386 165 G HA2 0.506 4.457 3.960 -0.015 0.000 0.302 165 G HA3 0.506 4.457 3.960 -0.015 0.000 0.302 165 G C -0.703 174.302 174.900 0.175 0.000 1.629 165 G CA 0.259 45.484 45.100 0.208 0.000 0.917 165 G HN 1.331 nan 8.290 nan 0.000 0.676 166 G N -0.985 107.881 108.800 0.110 0.000 2.663 166 G HA2 0.572 4.523 3.960 -0.015 0.000 0.686 166 G HA3 0.572 4.523 3.960 -0.015 0.000 0.686 166 G C -0.160 174.732 174.900 -0.013 0.000 1.288 166 G CA 0.626 45.737 45.100 0.018 0.000 0.836 166 G HN 2.705 nan 8.290 nan 0.000 0.584 167 A N -0.517 122.267 122.820 -0.061 0.000 2.497 167 A HA 0.807 5.118 4.320 -0.015 0.000 0.280 167 A C 0.530 178.062 177.584 -0.086 0.000 1.065 167 A CA 0.481 52.481 52.037 -0.062 0.000 0.781 167 A CB 1.471 20.429 19.000 -0.069 0.000 1.289 167 A HN 1.851 nan 8.150 nan 0.000 0.415 168 V N 1.237 121.101 119.914 -0.083 0.000 2.484 168 V HA 0.078 4.189 4.120 -0.015 0.000 0.236 168 V C 0.967 177.015 176.094 -0.078 0.000 1.062 168 V CA 1.425 63.667 62.300 -0.097 0.000 1.081 168 V CB -0.155 31.607 31.823 -0.102 0.000 0.751 168 V HN 0.758 nan 8.190 nan 0.000 0.484 169 D N 0.460 120.823 120.400 -0.062 0.000 2.462 169 D HA 0.283 4.914 4.640 -0.015 0.000 0.221 169 D C 0.004 176.283 176.300 -0.036 0.000 1.173 169 D CA 0.506 54.476 54.000 -0.050 0.000 0.831 169 D CB 1.264 42.036 40.800 -0.047 0.000 1.001 169 D HN 0.433 nan 8.370 nan 0.000 0.499 170 V N -3.991 115.903 119.914 -0.033 0.000 3.160 170 V HA 0.860 4.971 4.120 -0.015 0.000 0.310 170 V C 0.314 176.397 176.094 -0.018 0.000 1.181 170 V CA -1.312 60.977 62.300 -0.017 0.000 1.047 170 V CB 1.207 33.025 31.823 -0.007 0.000 1.068 170 V HN -0.018 nan 8.190 nan 0.000 0.441 171 R N 0.266 120.770 120.500 0.006 0.000 2.738 171 R HA 0.740 5.071 4.340 -0.015 0.000 0.268 171 R C 0.728 177.016 176.300 -0.020 0.000 1.062 171 R CA 0.333 56.441 56.100 0.014 0.000 1.158 171 R CB -0.364 29.987 30.300 0.086 0.000 1.046 171 R HN 2.065 nan 8.270 nan 0.000 0.493 172 G N -0.363 108.381 108.800 -0.094 0.000 2.509 172 G HA2 0.332 4.283 3.960 -0.015 0.000 0.269 172 G HA3 0.332 4.283 3.960 -0.015 0.000 0.269 172 G C 0.278 174.980 174.900 -0.330 0.000 1.416 172 G CA 0.257 45.237 45.100 -0.201 0.000 1.052 172 G HN 0.944 nan 8.290 nan 0.000 0.542 173 N N -2.190 116.204 118.700 -0.509 0.000 2.143 173 N HA 0.052 4.783 4.740 -0.015 0.000 0.229 173 N C -0.475 174.451 175.510 -0.973 0.000 1.294 173 N CA -0.211 52.440 53.050 -0.665 0.000 0.883 173 N CB 0.680 39.120 38.487 -0.077 0.000 1.148 173 N HN 0.169 nan 8.380 nan 0.000 0.511 174 V N 2.024 121.254 119.914 -1.140 0.000 2.339 174 V HA 0.339 4.450 4.120 -0.015 0.000 0.261 174 V C -0.816 174.722 176.094 -0.926 0.000 1.058 174 V CA -0.246 61.334 62.300 -1.200 0.000 0.897 174 V CB -0.844 30.028 31.823 -1.586 0.000 1.052 174 V HN 0.105 nan 8.190 nan 0.000 0.480 175 F N 6.188 126.051 119.950 -0.145 0.000 2.310 175 F HA 0.583 5.100 4.527 -0.018 0.000 0.365 175 F C 0.079 175.857 175.800 -0.038 0.000 1.080 175 F CA -0.422 57.528 58.000 -0.084 0.000 1.187 175 F CB 0.623 39.617 39.000 -0.010 0.000 1.465 175 F HN 0.234 nan 8.300 nan 0.000 0.496 176 L N 2.666 123.913 121.223 0.039 0.000 2.301 176 L HA 0.497 4.828 4.340 -0.015 0.000 0.264 176 L C -1.624 175.270 176.870 0.040 0.000 1.016 176 L CA -2.123 52.747 54.840 0.051 0.000 0.821 176 L CB 1.829 43.892 42.059 0.006 0.000 1.346 176 L HN 0.102 nan 8.230 nan 0.000 0.429 177 P HA -0.140 nan 4.420 nan 0.000 0.219 177 P C 1.078 178.390 177.300 0.021 0.000 1.146 177 P CA 1.036 64.158 63.100 0.036 0.000 0.808 177 P CB 0.230 31.955 31.700 0.041 0.000 0.779 178 S N -2.880 112.829 115.700 0.016 0.000 2.556 178 S HA 0.106 4.567 4.470 -0.015 0.000 0.216 178 S C 0.717 175.304 174.600 -0.021 0.000 0.970 178 S CA -0.099 58.106 58.200 0.008 0.000 0.912 178 S CB -0.977 62.241 63.200 0.030 0.000 0.790 178 S HN 0.184 nan 8.310 nan 0.000 0.504 179 T N -0.208 114.311 114.554 -0.060 0.000 2.887 179 T HA 0.485 4.826 4.350 -0.015 0.000 0.288 179 T C 0.047 174.704 174.700 -0.072 0.000 1.021 179 T CA -0.437 61.589 62.100 -0.122 0.000 1.000 179 T CB 1.823 70.502 68.868 -0.315 0.000 1.034 179 T HN 0.093 nan 8.240 nan 0.000 0.467 180 D N 0.184 120.539 120.400 -0.074 0.000 2.340 180 D HA 0.164 4.795 4.640 -0.015 0.000 0.220 180 D C 1.556 177.860 176.300 0.007 0.000 1.039 180 D CA 0.491 54.476 54.000 -0.025 0.000 0.866 180 D CB -0.635 40.145 40.800 -0.033 0.000 0.913 180 D HN 1.294 nan 8.370 nan 0.000 0.523 181 G N 0.433 109.194 108.800 -0.065 0.000 2.136 181 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.242 181 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.242 181 G C 0.968 175.776 174.900 -0.152 0.000 0.989 181 G CA 0.885 45.937 45.100 -0.081 0.000 0.682 181 G HN 0.583 nan 8.290 nan 0.000 0.522 182 T N -2.878 111.578 114.554 -0.162 0.000 3.065 182 T HA 0.670 5.011 4.350 -0.015 0.000 0.252 182 T C 1.263 175.849 174.700 -0.190 0.000 1.099 182 T CA 1.432 63.450 62.100 -0.137 0.000 1.063 182 T CB 0.579 69.389 68.868 -0.096 0.000 0.948 182 T HN 1.598 nan 8.240 nan 0.000 0.506 183 A N 1.042 123.692 122.820 -0.283 0.000 2.269 183 A HA 0.667 4.978 4.320 -0.015 0.000 0.319 183 A C -0.021 177.343 177.584 -0.367 0.000 1.110 183 A CA -0.741 51.124 52.037 -0.286 0.000 0.847 183 A CB 0.872 19.695 19.000 -0.296 0.000 1.161 183 A HN 0.298 nan 8.150 nan 0.000 0.497 184 E N 0.459 120.517 120.200 -0.237 0.000 2.212 184 E HA 0.183 4.524 4.350 -0.015 0.000 0.268 184 E C -0.054 176.477 176.600 -0.114 0.000 0.902 184 E CA -0.716 55.578 56.400 -0.176 0.000 0.779 184 E CB 0.847 30.529 29.700 -0.030 0.000 1.172 184 E HN 0.718 nan 8.360 nan 0.000 0.409 185 W N 3.485 124.745 121.300 -0.066 0.000 2.290 185 W HA -0.298 4.356 4.660 -0.010 0.000 0.328 185 W C 1.865 178.429 176.519 0.076 0.000 1.272 185 W CA 1.496 58.792 57.345 -0.081 0.000 1.262 185 W CB -0.277 29.067 29.460 -0.192 0.000 1.151 185 W HN 0.579 nan 8.180 nan 0.000 0.473 186 N N -0.143 118.812 118.700 0.426 0.000 2.094 186 N HA -0.188 4.543 4.740 -0.015 0.000 0.191 186 N C 1.454 177.175 175.510 0.352 0.000 1.023 186 N CA 1.889 55.172 53.050 0.389 0.000 0.857 186 N CB -0.691 37.965 38.487 0.280 0.000 1.013 186 N HN 0.097 nan 8.380 nan 0.000 0.426 187 I N -0.200 120.537 120.570 0.277 0.000 2.233 187 I HA -0.203 3.958 4.170 -0.015 0.000 0.243 187 I C 2.113 178.369 176.117 0.232 0.000 1.093 187 I CA 0.722 62.173 61.300 0.252 0.000 1.380 187 I CB -1.440 36.673 38.000 0.187 0.000 1.067 187 I HN 0.086 nan 8.210 nan 0.000 0.413 188 Y N 0.371 120.684 120.300 0.022 0.000 2.315 188 Y HA -0.279 4.261 4.550 -0.016 0.000 0.288 188 Y C 2.521 178.455 175.900 0.057 0.000 1.154 188 Y CA 1.180 59.231 58.100 -0.083 0.000 1.229 188 Y CB -0.517 37.710 38.460 -0.389 0.000 0.980 188 Y HN 0.193 nan 8.280 nan 0.000 0.540 189 W N 1.236 122.534 121.300 -0.003 0.000 2.374 189 W HA -0.108 4.542 4.660 -0.016 0.000 0.288 189 W C 0.179 176.685 176.519 -0.021 0.000 1.218 189 W CA 1.984 59.351 57.345 0.036 0.000 1.245 189 W CB 0.200 29.843 29.460 0.306 0.000 1.126 189 W HN 0.092 nan 8.180 nan 0.000 0.545 190 D N -2.484 118.033 120.400 0.195 0.000 2.752 190 D HA 0.122 4.753 4.640 -0.015 0.000 0.242 190 D C -2.137 174.224 176.300 0.102 0.000 1.295 190 D CA -1.352 52.692 54.000 0.074 0.000 0.846 190 D CB 0.679 41.618 40.800 0.231 0.000 1.454 190 D HN -0.181 nan 8.370 nan 0.000 0.535 191 P HA -0.113 nan 4.420 nan 0.000 0.215 191 P C 1.347 178.698 177.300 0.086 0.000 1.157 191 P CA 1.844 64.980 63.100 0.061 0.000 0.868 191 P CB 0.338 32.041 31.700 0.006 0.000 0.788 192 A N -0.569 122.282 122.820 0.051 0.000 1.892 192 A HA -0.248 4.063 4.320 -0.015 0.000 0.218 192 A C 2.381 180.023 177.584 0.096 0.000 1.188 192 A CA 2.574 54.648 52.037 0.061 0.000 0.631 192 A CB -1.692 17.327 19.000 0.032 0.000 0.822 192 A HN 0.144 nan 8.150 nan 0.000 0.447 193 S N -0.351 115.415 115.700 0.111 0.000 2.382 193 S HA -0.040 4.421 4.470 -0.015 0.000 0.228 193 S C 2.254 176.941 174.600 0.145 0.000 1.027 193 S CA 1.188 59.467 58.200 0.132 0.000 0.991 193 S CB -0.460 62.839 63.200 0.165 0.000 0.823 193 S HN 0.828 nan 8.310 nan 0.000 0.469 194 A N 1.437 124.370 122.820 0.187 0.000 1.930 194 A HA -0.095 4.215 4.320 -0.015 0.000 0.217 194 A C 2.017 179.804 177.584 0.339 0.000 1.175 194 A CA 1.679 53.877 52.037 0.268 0.000 0.627 194 A CB -0.436 18.779 19.000 0.358 0.000 0.815 194 A HN 0.462 nan 8.150 nan 0.000 0.443 195 K N -0.775 119.774 120.400 0.250 0.000 2.026 195 K HA -0.126 4.185 4.320 -0.015 0.000 0.208 195 K C 2.073 178.795 176.600 0.203 0.000 1.048 195 K CA 1.857 58.287 56.287 0.239 0.000 0.929 195 K CB -0.363 32.230 32.500 0.155 0.000 0.713 195 K HN 0.432 nan 8.250 nan 0.000 0.439 196 T N 0.773 115.409 114.554 0.137 0.000 2.635 196 T HA -0.167 4.174 4.350 -0.015 0.000 0.267 196 T C 1.867 176.614 174.700 0.078 0.000 1.040 196 T CA 1.759 63.916 62.100 0.095 0.000 1.156 196 T CB -0.318 68.596 68.868 0.077 0.000 0.863 196 T HN 0.003 nan 8.240 nan 0.000 0.430 197 V N 0.595 120.536 119.914 0.046 0.000 2.261 197 V HA -0.137 3.974 4.120 -0.015 0.000 0.246 197 V C 2.101 178.146 176.094 -0.081 0.000 1.047 197 V CA 1.750 64.014 62.300 -0.060 0.000 1.015 197 V CB -0.807 30.891 31.823 -0.208 0.000 0.642 197 V HN 0.463 nan 8.190 nan 0.000 0.446 198 F N 0.846 120.858 119.950 0.104 0.000 2.451 198 F HA 0.028 4.548 4.527 -0.012 0.000 0.299 198 F C 2.113 177.973 175.800 0.100 0.000 1.101 198 F CA 1.031 59.101 58.000 0.116 0.000 1.436 198 F CB -0.308 38.776 39.000 0.139 0.000 1.074 198 F HN 0.271 nan 8.300 nan 0.000 0.553 199 G N -1.957 106.961 108.800 0.196 0.000 3.159 199 G HA2 -0.019 3.932 3.960 -0.015 0.000 0.232 199 G HA3 -0.019 3.932 3.960 -0.015 0.000 0.232 199 G C -0.291 174.543 174.900 -0.111 0.000 1.116 199 G CA -0.072 45.014 45.100 -0.023 0.000 0.767 199 G HN 0.267 nan 8.290 nan 0.000 0.547 200 C N 3.813 123.096 119.300 -0.028 0.000 2.322 200 C HA 0.513 4.964 4.460 -0.015 0.000 0.343 200 C C -1.428 173.540 174.990 -0.037 0.000 1.190 200 C CA -2.459 56.544 59.018 -0.025 0.000 1.704 200 C CB 0.360 28.112 27.740 0.019 0.000 2.293 200 C HN 0.285 nan 8.230 nan 0.000 0.523 201 P HA 0.276 nan 4.420 nan 0.000 0.273 201 P C 0.724 178.018 177.300 -0.009 0.000 1.250 201 P CA 1.234 64.308 63.100 -0.043 0.000 0.793 201 P CB 0.573 32.239 31.700 -0.057 0.000 1.011 202 G N -0.879 107.924 108.800 0.005 0.000 2.189 202 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.267 202 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.267 202 G C -0.308 174.593 174.900 0.002 0.000 0.975 202 G CA 0.342 45.446 45.100 0.006 0.000 0.644 202 G HN 0.625 nan 8.290 nan 0.000 0.537 203 L N 0.642 121.874 121.223 0.015 0.000 2.319 203 L HA 0.698 5.029 4.340 -0.015 0.000 0.281 203 L C 0.441 177.346 176.870 0.058 0.000 1.005 203 L CA -1.306 53.541 54.840 0.011 0.000 0.828 203 L CB 1.425 43.489 42.059 0.008 0.000 1.227 203 L HN 0.226 nan 8.230 nan 0.000 0.415 204 R N 5.074 125.605 120.500 0.053 0.000 2.210 204 R HA 0.431 4.762 4.340 -0.015 0.000 0.338 204 R C -0.761 175.609 176.300 0.117 0.000 1.062 204 R CA -0.352 55.814 56.100 0.109 0.000 0.902 204 R CB 0.323 30.629 30.300 0.010 0.000 1.050 204 R HN 0.644 nan 8.270 nan 0.000 0.461 205 R N 4.676 125.306 120.500 0.217 0.000 2.338 205 R HA 0.393 4.724 4.340 -0.015 0.000 0.317 205 R C -0.520 175.934 176.300 0.257 0.000 0.968 205 R CA -0.833 55.374 56.100 0.178 0.000 0.849 205 R CB 1.476 31.854 30.300 0.129 0.000 1.128 205 R HN 0.422 nan 8.270 nan 0.000 0.448 206 I N 3.965 124.634 120.570 0.165 0.000 2.339 206 I HA 0.266 4.427 4.170 -0.015 0.000 0.290 206 I C 0.034 176.215 176.117 0.108 0.000 0.994 206 I CA -0.474 60.887 61.300 0.102 0.000 1.191 206 I CB 1.359 39.367 38.000 0.014 0.000 1.343 206 I HN 0.645 nan 8.210 nan 0.000 0.458 207 M N 6.926 126.555 119.600 0.048 0.000 2.066 207 M HA 0.406 4.877 4.480 -0.015 0.000 0.340 207 M C -1.582 174.653 176.300 -0.107 0.000 1.053 207 M CA -0.466 54.889 55.300 0.091 0.000 0.983 207 M CB 0.753 33.459 32.600 0.176 0.000 1.520 207 M HN 0.320 nan 8.290 nan 0.000 0.428 208 F N 3.892 123.850 119.950 0.014 0.000 2.329 208 F HA 0.282 4.800 4.527 -0.014 0.000 0.362 208 F C 0.741 176.554 175.800 0.021 0.000 1.113 208 F CA -0.253 57.738 58.000 -0.015 0.000 1.212 208 F CB 0.622 39.602 39.000 -0.035 0.000 1.509 208 F HN 0.569 nan 8.300 nan 0.000 0.546 209 S N 1.610 117.353 115.700 0.072 0.000 2.686 209 S HA 0.395 4.856 4.470 -0.015 0.000 0.270 209 S C 1.273 175.907 174.600 0.056 0.000 1.194 209 S CA -0.837 57.399 58.200 0.061 0.000 0.990 209 S CB 0.874 64.071 63.200 -0.005 0.000 1.029 209 S HN 0.546 nan 8.310 nan 0.000 0.560 210 L N 0.402 121.648 121.223 0.038 0.000 2.261 210 L HA -0.146 4.185 4.340 -0.015 0.000 0.216 210 L C 1.706 178.588 176.870 0.019 0.000 1.114 210 L CA 1.286 56.148 54.840 0.036 0.000 0.777 210 L CB -1.066 41.007 42.059 0.023 0.000 0.910 210 L HN 0.670 nan 8.230 nan 0.000 0.440 211 D N -0.396 120.002 120.400 -0.004 0.000 2.149 211 D HA -0.183 4.448 4.640 -0.015 0.000 0.198 211 D C 2.280 178.572 176.300 -0.012 0.000 0.990 211 D CA 1.719 55.708 54.000 -0.019 0.000 0.839 211 D CB 0.004 40.776 40.800 -0.045 0.000 0.948 211 D HN 0.412 nan 8.370 nan 0.000 0.460 212 S N -1.083 114.615 115.700 -0.004 0.000 2.506 212 S HA -0.068 4.393 4.470 -0.015 0.000 0.230 212 S C 2.044 176.685 174.600 0.068 0.000 1.066 212 S CA 0.843 59.055 58.200 0.020 0.000 0.940 212 S CB -0.736 62.449 63.200 -0.025 0.000 0.818 212 S HN 0.300 nan 8.310 nan 0.000 0.518 213 T N 0.696 115.307 114.554 0.095 0.000 2.929 213 T HA 0.015 4.356 4.350 -0.015 0.000 0.271 213 T C 1.455 176.169 174.700 0.023 0.000 1.085 213 T CA 1.252 63.390 62.100 0.062 0.000 1.125 213 T CB -0.712 68.203 68.868 0.078 0.000 0.874 213 T HN 0.271 nan 8.240 nan 0.000 0.494 214 N N 1.679 120.396 118.700 0.027 0.000 2.512 214 N HA -0.005 4.726 4.740 -0.015 0.000 0.183 214 N C 1.909 177.425 175.510 0.010 0.000 1.073 214 N CA 1.398 54.459 53.050 0.019 0.000 0.911 214 N CB -0.297 38.204 38.487 0.024 0.000 0.964 214 N HN 0.831 nan 8.380 nan 0.000 0.447 215 T N -3.265 111.296 114.554 0.011 0.000 3.100 215 T HA 0.134 4.475 4.350 -0.015 0.000 0.253 215 T C 0.638 175.341 174.700 0.005 0.000 1.118 215 T CA 0.037 62.144 62.100 0.011 0.000 1.058 215 T CB 0.022 68.902 68.868 0.020 0.000 0.953 215 T HN -0.200 nan 8.240 nan 0.000 0.515 216 V N 4.677 124.583 119.914 -0.013 0.000 2.250 216 V HA 0.405 4.516 4.120 -0.015 0.000 0.268 216 V C -2.289 173.777 176.094 -0.046 0.000 1.043 216 V CA -2.043 60.245 62.300 -0.020 0.000 0.814 216 V CB 0.691 32.472 31.823 -0.070 0.000 1.072 216 V HN 0.366 nan 8.190 nan 0.000 0.451 217 P HA 0.329 nan 4.420 nan 0.000 0.279 217 P C -0.537 176.673 177.300 -0.150 0.000 1.252 217 P CA -0.312 62.736 63.100 -0.086 0.000 0.811 217 P CB 2.123 33.795 31.700 -0.047 0.000 1.035 218 V N 1.158 120.934 119.914 -0.230 0.000 2.372 218 V HA 0.492 4.603 4.120 -0.015 0.000 0.261 218 V C 1.173 177.206 176.094 -0.102 0.000 1.055 218 V CA -0.252 61.856 62.300 -0.320 0.000 0.930 218 V CB -0.564 30.932 31.823 -0.545 0.000 1.031 218 V HN 0.781 nan 8.190 nan 0.000 0.479 219 R N 2.360 122.870 120.500 0.016 0.000 2.460 219 R HA 0.561 4.892 4.340 -0.015 0.000 0.303 219 R C 1.141 177.532 176.300 0.152 0.000 0.968 219 R CA 0.095 56.239 56.100 0.073 0.000 0.889 219 R CB 0.826 31.169 30.300 0.071 0.000 1.123 219 R HN 0.706 nan 8.270 nan 0.000 0.455 220 S N 2.906 118.671 115.700 0.107 0.000 2.380 220 S HA -0.146 4.315 4.470 -0.015 0.000 0.229 220 S C -0.780 173.898 174.600 0.130 0.000 1.043 220 S CA 2.192 60.460 58.200 0.114 0.000 1.038 220 S CB -0.436 62.809 63.200 0.074 0.000 0.872 220 S HN 0.784 nan 8.310 nan 0.000 0.456 221 P HA -0.080 nan 4.420 nan 0.000 0.217 221 P C 1.215 178.602 177.300 0.144 0.000 1.150 221 P CA 0.810 63.976 63.100 0.111 0.000 0.832 221 P CB -0.032 31.726 31.700 0.096 0.000 0.787 222 Y N 0.437 120.788 120.300 0.085 0.000 2.163 222 Y HA -0.161 4.380 4.550 -0.015 0.000 0.288 222 Y C 2.018 178.029 175.900 0.184 0.000 1.136 222 Y CA 1.262 59.423 58.100 0.101 0.000 1.147 222 Y CB -1.049 37.498 38.460 0.144 0.000 0.987 222 Y HN -0.310 nan 8.280 nan 0.000 0.509 223 V N 1.018 121.070 119.914 0.230 0.000 2.392 223 V HA -0.348 3.763 4.120 -0.015 0.000 0.249 223 V C 2.196 178.431 176.094 0.234 0.000 1.059 223 V CA 2.308 64.802 62.300 0.324 0.000 1.051 223 V CB -0.800 31.226 31.823 0.337 0.000 0.658 223 V HN 0.482 nan 8.190 nan 0.000 0.455 224 Q N -0.454 119.413 119.800 0.111 0.000 2.226 224 Q HA -0.151 4.180 4.340 -0.015 0.000 0.204 224 Q C 2.397 178.397 176.000 -0.000 0.000 0.975 224 Q CA 0.994 56.839 55.803 0.069 0.000 0.866 224 Q CB -0.196 28.573 28.738 0.051 0.000 0.915 224 Q HN 0.609 nan 8.270 nan 0.000 0.440 225 R N -0.333 120.090 120.500 -0.128 0.000 2.193 225 R HA -0.105 4.226 4.340 -0.015 0.000 0.229 225 R C 1.573 177.687 176.300 -0.309 0.000 1.110 225 R CA 0.851 56.801 56.100 -0.250 0.000 0.988 225 R CB -0.171 29.897 30.300 -0.386 0.000 0.871 225 R HN 0.266 nan 8.270 nan 0.000 0.458 226 F N -0.024 119.829 119.950 -0.162 0.000 2.451 226 F HA -0.013 4.505 4.527 -0.015 0.000 0.299 226 F C 2.415 178.180 175.800 -0.058 0.000 1.101 226 F CA 0.982 58.907 58.000 -0.125 0.000 1.436 226 F CB -0.287 38.633 39.000 -0.134 0.000 1.074 226 F HN 0.113 nan 8.300 nan 0.000 0.553 227 G N -0.451 108.404 108.800 0.091 0.000 2.559 227 G HA2 -0.154 3.797 3.960 -0.015 0.000 0.216 227 G HA3 -0.154 3.797 3.960 -0.015 0.000 0.216 227 G C 1.376 176.294 174.900 0.031 0.000 1.126 227 G CA 0.325 45.460 45.100 0.059 0.000 0.778 227 G HN 0.364 nan 8.290 nan 0.000 0.543 228 E N -0.390 119.812 120.200 0.004 0.000 2.442 228 E HA 0.036 4.377 4.350 -0.015 0.000 0.195 228 E C 1.155 177.784 176.600 0.047 0.000 1.030 228 E CA 0.277 56.677 56.400 -0.001 0.000 0.869 228 E CB 0.218 29.891 29.700 -0.045 0.000 0.857 228 E HN 0.475 nan 8.360 nan 0.000 0.505 229 Q N 0.135 119.988 119.800 0.088 0.000 2.233 229 Q HA 0.066 4.397 4.340 -0.015 0.000 0.340 229 Q C 0.646 176.783 176.000 0.227 0.000 0.899 229 Q CA -0.021 55.921 55.803 0.232 0.000 1.139 229 Q CB 0.846 29.714 28.738 0.217 0.000 1.273 229 Q HN 0.142 nan 8.270 nan 0.000 0.431 230 T N -2.319 112.295 114.554 0.099 0.000 3.163 230 T HA -0.088 4.253 4.350 -0.015 0.000 0.260 230 T C 1.170 175.855 174.700 -0.025 0.000 1.156 230 T CA 0.875 63.003 62.100 0.047 0.000 1.072 230 T CB -0.146 68.733 68.868 0.017 0.000 0.937 230 T HN 0.316 nan 8.240 nan 0.000 0.528 231 N N 0.355 118.987 118.700 -0.114 0.000 2.398 231 N HA 0.074 4.805 4.740 -0.015 0.000 0.188 231 N C -0.592 174.611 175.510 -0.511 0.000 1.122 231 N CA -0.181 52.667 53.050 -0.336 0.000 0.866 231 N CB -0.222 37.984 38.487 -0.467 0.000 0.970 231 N HN 0.447 nan 8.380 nan 0.000 0.462 232 F N 0.635 120.572 119.950 -0.021 0.000 2.444 232 F HA 0.416 4.934 4.527 -0.015 0.000 0.342 232 F C 1.564 177.346 175.800 -0.031 0.000 1.121 232 F CA -1.056 56.928 58.000 -0.026 0.000 0.997 232 F CB 1.803 40.790 39.000 -0.022 0.000 1.130 232 F HN -0.309 nan 8.300 nan 0.000 0.454 233 L N 2.556 123.841 121.223 0.105 0.000 2.079 233 L HA -0.224 4.107 4.340 -0.015 0.000 0.210 233 L C 2.017 178.895 176.870 0.014 0.000 1.081 233 L CA 1.344 56.203 54.840 0.030 0.000 0.752 233 L CB -0.499 41.560 42.059 0.000 0.000 0.896 233 L HN 0.688 nan 8.230 nan 0.000 0.433 234 L N -1.187 120.058 121.223 0.036 0.000 2.201 234 L HA -0.121 4.210 4.340 -0.015 0.000 0.212 234 L C 2.579 179.423 176.870 -0.045 0.000 1.105 234 L CA 0.640 55.463 54.840 -0.028 0.000 0.775 234 L CB -0.408 41.631 42.059 -0.034 0.000 0.913 234 L HN 0.178 nan 8.230 nan 0.000 0.440 235 S N -0.052 115.682 115.700 0.057 0.000 2.395 235 S HA 0.006 4.467 4.470 -0.015 0.000 0.225 235 S C 1.955 176.547 174.600 -0.013 0.000 1.027 235 S CA 0.815 59.087 58.200 0.120 0.000 0.965 235 S CB -0.029 63.329 63.200 0.263 0.000 0.812 235 S HN 0.291 nan 8.310 nan 0.000 0.482 236 I N 0.940 121.506 120.570 -0.007 0.000 2.315 236 I HA -0.132 4.029 4.170 -0.015 0.000 0.248 236 I C 2.215 178.264 176.117 -0.114 0.000 1.117 236 I CA 0.685 61.959 61.300 -0.044 0.000 1.404 236 I CB -0.192 37.793 38.000 -0.025 0.000 1.071 236 I HN 0.251 nan 8.210 nan 0.000 0.419 237 L N 0.443 121.586 121.223 -0.134 0.000 2.023 237 L HA -0.102 4.229 4.340 -0.015 0.000 0.205 237 L C 2.355 179.069 176.870 -0.259 0.000 1.073 237 L CA 1.827 56.565 54.840 -0.171 0.000 0.745 237 L CB -0.496 41.469 42.059 -0.158 0.000 0.900 237 L HN -0.055 nan 8.230 nan 0.000 0.435 238 V N 0.101 119.786 119.914 -0.382 0.000 2.358 238 V HA -0.144 3.967 4.120 -0.015 0.000 0.246 238 V C 2.622 178.233 176.094 -0.804 0.000 1.047 238 V CA 1.648 63.563 62.300 -0.642 0.000 1.035 238 V CB -1.601 29.736 31.823 -0.809 0.000 0.658 238 V HN 0.612 nan 8.190 nan 0.000 0.452 239 G N -0.231 108.040 108.800 -0.882 0.000 2.440 239 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.218 239 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.218 239 G C 1.694 176.472 174.900 -0.203 0.000 1.154 239 G CA 1.654 46.383 45.100 -0.619 0.000 0.767 239 G HN 0.469 nan 8.290 nan 0.000 0.552 240 T N 1.408 115.866 114.554 -0.159 0.000 2.708 240 T HA -0.109 4.232 4.350 -0.015 0.000 0.266 240 T C 2.543 177.233 174.700 -0.017 0.000 1.037 240 T CA 1.471 63.532 62.100 -0.065 0.000 1.146 240 T CB -0.228 68.598 68.868 -0.071 0.000 0.865 240 T HN 0.195 nan 8.240 nan 0.000 0.435 241 M N -0.567 119.006 119.600 -0.044 0.000 2.080 241 M HA -0.112 4.359 4.480 -0.015 0.000 0.260 241 M C 2.181 178.623 176.300 0.237 0.000 1.068 241 M CA 1.734 57.070 55.300 0.059 0.000 1.109 241 M CB -0.490 32.118 32.600 0.013 0.000 1.342 241 M HN 0.328 nan 8.290 nan 0.000 0.405 242 W N 0.373 121.622 121.300 -0.084 0.000 2.465 242 W HA 0.058 4.709 4.660 -0.015 0.000 0.268 242 W C 2.663 179.184 176.519 0.003 0.000 1.242 242 W CA 0.998 58.329 57.345 -0.023 0.000 1.248 242 W CB -1.059 28.390 29.460 -0.017 0.000 1.118 242 W HN 0.256 nan 8.180 nan 0.000 0.587 243 A N -0.377 122.552 122.820 0.182 0.000 2.019 243 A HA -0.081 4.230 4.320 -0.015 0.000 0.219 243 A C 1.503 179.137 177.584 0.083 0.000 1.164 243 A CA 0.831 52.934 52.037 0.110 0.000 0.644 243 A CB -0.504 18.537 19.000 0.068 0.000 0.805 243 A HN 0.107 nan 8.150 nan 0.000 0.449 259 A N 1.284 124.072 122.820 -0.052 0.000 2.637 259 A HA 0.643 4.954 4.320 -0.015 0.000 0.293 259 A C 1.845 179.460 177.584 0.052 0.000 1.216 259 A CA 0.879 52.974 52.037 0.097 0.000 0.956 259 A CB -0.715 18.432 19.000 0.245 0.000 1.174 259 A HN 2.622 nan 8.150 nan 0.000 0.525 260 A N 1.057 123.888 122.820 0.018 0.000 1.882 260 A HA -0.302 4.009 4.320 -0.015 0.000 0.220 260 A C 1.674 179.240 177.584 -0.029 0.000 1.253 260 A CA 2.418 54.458 52.037 0.004 0.000 0.664 260 A CB -0.585 18.445 19.000 0.051 0.000 0.838 260 A HN 0.467 nan 8.150 nan 0.000 0.460 261 D N -0.405 120.004 120.400 0.016 0.000 2.178 261 D HA 0.041 4.672 4.640 -0.015 0.000 0.202 261 D C 2.168 178.463 176.300 -0.008 0.000 0.974 261 D CA 1.375 55.369 54.000 -0.010 0.000 0.841 261 D CB -0.531 40.267 40.800 -0.004 0.000 0.953 261 D HN 0.495 nan 8.370 nan 0.000 0.478 262 A N 0.880 123.761 122.820 0.102 0.000 1.902 262 A HA -0.105 4.206 4.320 -0.015 0.000 0.217 262 A C 2.306 179.950 177.584 0.101 0.000 1.181 262 A CA 0.726 52.906 52.037 0.239 0.000 0.623 262 A CB -0.780 18.601 19.000 0.635 0.000 0.818 262 A HN 0.202 nan 8.150 nan 0.000 0.443 263 L N -0.508 120.524 121.223 -0.318 0.000 2.046 263 L HA -0.184 4.147 4.340 -0.015 0.000 0.208 263 L C 2.791 179.280 176.870 -0.634 0.000 1.077 263 L CA 2.058 56.504 54.840 -0.658 0.000 0.747 263 L CB -0.717 40.958 42.059 -0.639 0.000 0.896 263 L HN 0.420 nan 8.230 nan 0.000 0.432 264 T N -0.248 113.904 114.554 -0.669 0.000 2.684 264 T HA -0.209 4.132 4.350 -0.015 0.000 0.267 264 T C 1.824 176.348 174.700 -0.293 0.000 1.036 264 T CA 1.427 63.087 62.100 -0.734 0.000 1.148 264 T CB -0.265 68.410 68.868 -0.322 0.000 0.863 264 T HN 0.492 nan 8.240 nan 0.000 0.436 265 A N 1.139 123.882 122.820 -0.128 0.000 1.968 265 A HA 0.343 4.653 4.320 -0.015 0.000 0.217 265 A C 2.598 180.204 177.584 0.036 0.000 1.169 265 A CA 1.449 53.473 52.037 -0.021 0.000 0.638 265 A CB -0.877 18.120 19.000 -0.005 0.000 0.812 265 A HN 0.495 nan 8.150 nan 0.000 0.446 266 A N -1.574 121.293 122.820 0.080 0.000 2.019 266 A HA -0.098 4.213 4.320 -0.015 0.000 0.219 266 A C 2.054 179.743 177.584 0.176 0.000 1.164 266 A CA 1.533 53.680 52.037 0.184 0.000 0.644 266 A CB -0.677 18.587 19.000 0.440 0.000 0.805 266 A HN 0.704 nan 8.150 nan 0.000 0.449 267 Y N 0.263 120.563 120.300 0.001 0.000 2.263 267 Y HA -0.103 4.438 4.550 -0.014 0.000 0.292 267 Y C 2.247 178.198 175.900 0.086 0.000 1.130 267 Y CA 1.688 59.845 58.100 0.095 0.000 1.179 267 Y CB -0.073 38.472 38.460 0.141 0.000 0.998 267 Y HN 0.066 nan 8.280 nan 0.000 0.532 268 V N -0.961 119.050 119.914 0.162 0.000 2.490 268 V HA -0.288 3.823 4.120 -0.015 0.000 0.250 268 V C 2.215 178.302 176.094 -0.012 0.000 1.061 268 V CA 1.663 64.007 62.300 0.073 0.000 1.064 268 V CB -0.735 31.130 31.823 0.070 0.000 0.670 268 V HN 0.328 nan 8.190 nan 0.000 0.461 269 V N -0.758 119.159 119.914 0.005 0.000 2.379 269 V HA -0.028 4.083 4.120 -0.015 0.000 0.245 269 V C 0.707 176.794 176.094 -0.012 0.000 1.044 269 V CA 1.630 63.927 62.300 -0.005 0.000 1.036 269 V CB -0.149 31.678 31.823 0.006 0.000 0.664 269 V HN 0.625 nan 8.190 nan 0.000 0.453 270 D N -2.038 118.357 120.400 -0.009 0.000 2.891 270 D HA 0.198 4.829 4.640 -0.015 0.000 0.224 270 D C 0.567 176.789 176.300 -0.130 0.000 1.321 270 D CA -0.351 53.652 54.000 0.006 0.000 0.929 270 D CB 1.794 42.726 40.800 0.221 0.000 1.551 270 D HN 0.062 nan 8.370 nan 0.000 0.574 271 Q N 1.996 121.609 119.800 -0.310 0.000 2.135 271 Q HA -0.187 4.144 4.340 -0.015 0.000 0.204 271 Q C 1.964 177.878 176.000 -0.142 0.000 0.981 271 Q CA 2.068 57.567 55.803 -0.507 0.000 0.856 271 Q CB -0.052 28.493 28.738 -0.321 0.000 0.902 271 Q HN 0.595 nan 8.270 nan 0.000 0.425 272 K N 0.614 120.948 120.400 -0.110 0.000 2.520 272 K HA -0.112 4.199 4.320 -0.015 0.000 0.197 272 K C 1.811 178.342 176.600 -0.115 0.000 1.044 272 K CA 1.341 57.502 56.287 -0.211 0.000 0.938 272 K CB -1.159 31.013 32.500 -0.547 0.000 0.767 272 K HN 0.127 nan 8.250 nan 0.000 0.481 273 V N -0.584 119.452 119.914 0.203 0.000 2.392 273 V HA 0.081 4.192 4.120 -0.015 0.000 0.249 273 V C 1.270 177.578 176.094 0.355 0.000 1.059 273 V CA 1.538 64.096 62.300 0.429 0.000 1.051 273 V CB -0.648 31.504 31.823 0.547 0.000 0.658 273 V HN 0.917 nan 8.190 nan 0.000 0.455 274 A N -1.385 121.660 122.820 0.375 0.000 2.597 274 A HA 0.531 4.842 4.320 -0.015 0.000 0.292 274 A C -0.891 176.818 177.584 0.210 0.000 1.057 274 A CA -0.698 51.485 52.037 0.244 0.000 0.674 274 A CB 0.790 19.912 19.000 0.203 0.000 1.278 274 A HN 0.278 nan 8.150 nan 0.000 0.416 275 N N -0.798 117.957 118.700 0.091 0.000 2.495 275 N HA 0.628 5.359 4.740 -0.015 0.000 0.280 275 N C -0.399 175.127 175.510 0.026 0.000 1.168 275 N CA -0.518 52.578 53.050 0.076 0.000 0.978 275 N CB 1.868 40.380 38.487 0.041 0.000 1.191 275 N HN 0.736 nan 8.380 nan 0.000 0.497 276 V N -1.545 118.403 119.914 0.057 0.000 2.815 276 V HA 0.576 4.687 4.120 -0.015 0.000 0.314 276 V C -0.913 175.234 176.094 0.088 0.000 1.064 276 V CA -0.773 61.554 62.300 0.045 0.000 0.952 276 V CB 1.852 33.744 31.823 0.116 0.000 1.020 276 V HN 0.642 nan 8.190 nan 0.000 0.439 277 D N 3.676 124.101 120.400 0.042 0.000 2.505 277 D HA 0.499 5.130 4.640 -0.015 0.000 0.250 277 D C -2.763 173.500 176.300 -0.063 0.000 1.164 277 D CA -1.837 52.167 54.000 0.008 0.000 0.870 277 D CB 2.361 43.143 40.800 -0.030 0.000 1.160 277 D HN 0.554 nan 8.370 nan 0.000 0.549 278 P HA 0.041 nan 4.420 nan 0.000 0.261 278 P C -0.741 176.421 177.300 -0.231 0.000 1.203 278 P CA -0.116 62.758 63.100 -0.377 0.000 0.767 278 P CB 0.829 32.299 31.700 -0.383 0.000 0.785 279 V N 6.490 126.270 119.914 -0.222 0.000 2.760 279 V HA 0.323 4.434 4.120 -0.015 0.000 0.309 279 V C -2.449 173.590 176.094 -0.091 0.000 1.077 279 V CA -2.267 59.953 62.300 -0.135 0.000 0.910 279 V CB 2.511 34.264 31.823 -0.118 0.000 1.008 279 V HN 0.324 nan 8.190 nan 0.000 0.424 280 P HA 0.305 nan 4.420 nan 0.000 0.277 280 P C -0.799 176.442 177.300 -0.098 0.000 1.354 280 P CA 0.037 63.151 63.100 0.023 0.000 0.891 280 P CB 0.030 31.704 31.700 -0.044 0.000 1.058 281 I N 3.474 124.057 120.570 0.022 0.000 2.336 281 I HA 0.390 4.551 4.170 -0.015 0.000 0.292 281 I C 0.471 176.549 176.117 -0.066 0.000 0.991 281 I CA -0.109 61.110 61.300 -0.136 0.000 1.227 281 I CB 1.533 39.342 38.000 -0.318 0.000 1.366 281 I HN 0.248 nan 8.210 nan 0.000 0.466 282 D N 4.972 125.248 120.400 -0.207 0.000 2.423 282 D HA 0.619 5.250 4.640 -0.015 0.000 0.235 282 D C -1.277 174.967 176.300 -0.094 0.000 1.011 282 D CA -0.354 53.585 54.000 -0.101 0.000 0.963 282 D CB 3.034 43.701 40.800 -0.221 0.000 1.349 282 D HN 0.124 nan 8.370 nan 0.000 0.508 283 V N 1.408 121.321 119.914 -0.000 0.000 2.656 283 V HA 0.298 4.409 4.120 -0.015 0.000 0.307 283 V C -0.025 176.071 176.094 0.005 0.000 1.051 283 V CA -0.954 61.347 62.300 0.002 0.000 0.893 283 V CB 1.918 33.795 31.823 0.090 0.000 0.999 283 V HN 0.392 nan 8.190 nan 0.000 0.426 284 V N 5.484 125.390 119.914 -0.014 0.000 2.439 284 V HA 0.097 4.208 4.120 -0.015 0.000 0.271 284 V C 1.051 177.149 176.094 0.006 0.000 1.040 284 V CA 0.400 62.693 62.300 -0.011 0.000 1.002 284 V CB 1.086 32.895 31.823 -0.024 0.000 1.000 284 V HN 0.854 nan 8.190 nan 0.000 0.477 285 V N 0.393 120.310 119.914 0.006 0.000 3.565 285 V HA 0.235 4.346 4.120 -0.015 0.000 0.260 285 V C 0.673 176.762 176.094 -0.007 0.000 1.231 285 V CA -0.007 62.295 62.300 0.003 0.000 1.100 285 V CB -0.175 31.655 31.823 0.011 0.000 0.807 285 V HN 0.702 nan 8.190 nan 0.000 0.454 286 D N 2.274 122.670 120.400 -0.006 0.000 2.400 286 D HA 0.127 4.758 4.640 -0.015 0.000 0.238 286 D C 0.177 176.473 176.300 -0.007 0.000 1.157 286 D CA 0.126 54.121 54.000 -0.008 0.000 0.889 286 D CB 0.679 41.474 40.800 -0.009 0.000 1.199 286 D HN 0.184 nan 8.370 nan 0.000 0.436 287 K N 2.581 122.976 120.400 -0.009 0.000 2.480 287 K HA 0.091 4.402 4.320 -0.015 0.000 0.241 287 K C 0.216 176.817 176.600 0.002 0.000 1.261 287 K CA -0.127 56.158 56.287 -0.004 0.000 1.193 287 K CB 0.033 32.528 32.500 -0.009 0.000 1.598 287 K HN 0.292 nan 8.250 nan 0.000 0.278 288 Q N -0.344 119.458 119.800 0.004 0.000 2.418 288 Q HA 0.331 4.662 4.340 -0.015 0.000 0.276 288 Q C -1.714 174.284 176.000 -0.003 0.000 1.081 288 Q CA -2.222 53.580 55.803 -0.002 0.000 0.864 288 Q CB 0.677 29.409 28.738 -0.010 0.000 1.384 288 Q HN -0.060 nan 8.270 nan 0.000 0.467 289 P HA -0.144 nan 4.420 nan 0.000 0.217 289 P C 0.511 177.775 177.300 -0.060 0.000 1.148 289 P CA 1.387 64.468 63.100 -0.033 0.000 0.828 289 P CB 0.245 31.927 31.700 -0.029 0.000 0.783 290 N N -0.762 117.908 118.700 -0.049 0.000 2.295 290 N HA -0.027 4.704 4.740 -0.015 0.000 0.221 290 N C 0.061 175.547 175.510 -0.040 0.000 1.129 290 N CA -0.056 52.955 53.050 -0.066 0.000 0.836 290 N CB -0.674 37.777 38.487 -0.059 0.000 1.040 290 N HN 0.191 nan 8.380 nan 0.000 0.494 291 E N 0.429 120.632 120.200 0.005 0.000 2.465 291 E HA 0.210 4.551 4.350 -0.015 0.000 0.260 291 E C 0.678 177.347 176.600 0.115 0.000 0.980 291 E CA 0.961 57.397 56.400 0.061 0.000 0.927 291 E CB -0.052 29.715 29.700 0.111 0.000 0.934 291 E HN 0.482 nan 8.360 nan 0.000 0.459 292 G N 2.471 111.314 108.800 0.072 0.000 2.176 292 G HA2 -0.293 3.658 3.960 -0.015 0.000 0.253 292 G HA3 -0.293 3.658 3.960 -0.015 0.000 0.253 292 G C 0.198 175.102 174.900 0.007 0.000 0.979 292 G CA 0.061 45.211 45.100 0.083 0.000 0.641 292 G HN 0.849 nan 8.290 nan 0.000 0.530 293 A N 0.592 123.389 122.820 -0.039 0.000 2.388 293 A HA 0.703 5.014 4.320 -0.015 0.000 0.257 293 A C 0.859 178.385 177.584 -0.096 0.000 1.095 293 A CA 0.964 52.951 52.037 -0.082 0.000 0.791 293 A CB 0.323 19.269 19.000 -0.091 0.000 1.029 293 A HN 1.613 nan 8.150 nan 0.000 0.489 294 T N 0.479 114.951 114.554 -0.137 0.000 2.762 294 T HA 0.528 4.869 4.350 -0.015 0.000 0.303 294 T C 0.059 174.642 174.700 -0.194 0.000 0.977 294 T CA -0.176 61.794 62.100 -0.216 0.000 0.961 294 T CB -0.095 68.577 68.868 -0.326 0.000 0.944 294 T HN 1.369 nan 8.240 nan 0.000 0.481 295 V N 1.406 121.211 119.914 -0.182 0.000 3.096 295 V HA 0.730 4.841 4.120 -0.015 0.000 0.319 295 V C 0.004 175.984 176.094 -0.191 0.000 1.103 295 V CA -1.762 60.441 62.300 -0.162 0.000 1.016 295 V CB 1.256 33.001 31.823 -0.131 0.000 1.090 295 V HN 0.815 nan 8.190 nan 0.000 0.449 296 R N 0.405 120.805 120.500 -0.167 0.000 2.459 296 R HA 0.642 4.973 4.340 -0.015 0.000 0.281 296 R C -0.258 175.915 176.300 -0.211 0.000 1.050 296 R CA -0.041 55.951 56.100 -0.180 0.000 1.055 296 R CB 1.400 31.619 30.300 -0.134 0.000 1.045 296 R HN 0.946 nan 8.270 nan 0.000 0.495 297 T N 0.231 114.617 114.554 -0.280 0.000 2.881 297 T HA 0.171 4.512 4.350 -0.015 0.000 0.290 297 T C -0.554 174.013 174.700 -0.221 0.000 1.000 297 T CA -0.939 60.976 62.100 -0.309 0.000 0.978 297 T CB 0.966 69.491 68.868 -0.571 0.000 0.997 297 T HN 0.692 nan 8.240 nan 0.000 0.443 298 D N 2.884 123.201 120.400 -0.138 0.000 2.358 298 D HA 0.392 5.023 4.640 -0.015 0.000 0.224 298 D C 0.847 177.122 176.300 -0.041 0.000 1.123 298 D CA -0.414 53.540 54.000 -0.077 0.000 0.833 298 D CB 0.005 40.771 40.800 -0.057 0.000 0.946 298 D HN 0.621 nan 8.370 nan 0.000 0.505 299 A N 0.768 123.559 122.820 -0.049 0.000 2.540 299 A HA 0.139 4.450 4.320 -0.015 0.000 0.239 299 A C 0.479 178.111 177.584 0.079 0.000 1.061 299 A CA -0.304 51.751 52.037 0.031 0.000 0.758 299 A CB 0.002 19.057 19.000 0.092 0.000 0.991 299 A HN 0.268 nan 8.150 nan 0.000 0.502 300 E N 2.654 122.891 120.200 0.063 0.000 2.606 300 E HA -0.031 4.310 4.350 -0.015 0.000 0.248 300 E C 0.315 176.959 176.600 0.073 0.000 1.005 300 E CA 0.874 57.307 56.400 0.054 0.000 0.946 300 E CB -0.313 29.409 29.700 0.036 0.000 0.928 300 E HN 0.602 nan 8.360 nan 0.000 0.494 301 N N 2.710 121.448 118.700 0.064 0.000 2.708 301 N HA -0.323 4.408 4.740 -0.015 0.000 0.249 301 N C -0.945 174.610 175.510 0.075 0.000 1.097 301 N CA 0.796 53.879 53.050 0.056 0.000 0.710 301 N CB -1.795 36.709 38.487 0.029 0.000 1.032 301 N HN 0.557 nan 8.380 nan 0.000 0.551 302 Y N 1.679 121.974 120.300 -0.009 0.000 2.712 302 Y HA 0.106 4.650 4.550 -0.010 0.000 0.333 302 Y C -1.521 174.375 175.900 -0.007 0.000 1.225 302 Y CA -0.790 57.308 58.100 -0.004 0.000 1.499 302 Y CB 0.459 38.913 38.460 -0.010 0.000 1.288 302 Y HN 0.037 nan 8.280 nan 0.000 0.575 303 P HA 0.008 nan 4.420 nan 0.000 0.262 303 P C -0.970 176.336 177.300 0.010 0.000 1.182 303 P CA 0.461 63.456 63.100 -0.175 0.000 0.761 303 P CB 0.318 31.854 31.700 -0.274 0.000 0.795 304 L N 2.799 124.004 121.223 -0.029 0.000 2.350 304 L HA 0.348 4.679 4.340 -0.015 0.000 0.275 304 L C 0.788 177.527 176.870 -0.218 0.000 1.099 304 L CA -0.084 54.677 54.840 -0.132 0.000 0.808 304 L CB 0.865 42.749 42.059 -0.290 0.000 1.149 304 L HN 0.290 nan 8.230 nan 0.000 0.442 305 T N 2.162 116.605 114.554 -0.185 0.000 2.823 305 T HA 0.457 4.798 4.350 -0.015 0.000 0.279 305 T C -0.428 174.103 174.700 -0.281 0.000 0.998 305 T CA -0.270 61.793 62.100 -0.062 0.000 0.994 305 T CB 0.649 69.632 68.868 0.191 0.000 0.960 305 T HN 0.111 nan 8.240 nan 0.000 0.448 306 F N 2.714 122.688 119.950 0.039 0.000 2.451 306 F HA 0.313 4.833 4.527 -0.013 0.000 0.356 306 F C 0.508 176.257 175.800 -0.086 0.000 1.178 306 F CA -0.933 57.057 58.000 -0.017 0.000 1.210 306 F CB -0.226 38.768 39.000 -0.010 0.000 1.504 306 F HN 0.172 nan 8.300 nan 0.000 0.598 307 V N 3.162 123.062 119.914 -0.025 0.000 2.529 307 V HA 0.264 4.375 4.120 -0.015 0.000 0.292 307 V C 0.795 176.768 176.094 -0.202 0.000 1.028 307 V CA -0.732 61.502 62.300 -0.110 0.000 1.074 307 V CB 0.184 31.943 31.823 -0.106 0.000 0.958 307 V HN 0.753 nan 8.190 nan 0.000 0.481 308 A N 7.377 129.942 122.820 -0.425 0.000 2.388 308 A HA 0.684 4.995 4.320 -0.015 0.000 0.257 308 A C 0.353 177.732 177.584 -0.341 0.000 1.095 308 A CA -0.292 51.387 52.037 -0.596 0.000 0.791 308 A CB 0.319 18.391 19.000 -1.547 0.000 1.029 308 A HN 0.884 nan 8.150 nan 0.000 0.489 309 R N 0.974 121.351 120.500 -0.205 0.000 2.707 309 R HA 0.349 4.680 4.340 -0.015 0.000 0.272 309 R C -0.935 175.338 176.300 -0.046 0.000 1.011 309 R CA -0.981 55.056 56.100 -0.105 0.000 0.893 309 R CB 1.156 31.413 30.300 -0.072 0.000 1.233 309 R HN 0.871 nan 8.270 nan 0.000 0.464 310 N N 0.088 118.777 118.700 -0.018 0.000 2.650 310 N HA -0.149 4.582 4.740 -0.015 0.000 0.272 310 N C -2.729 172.806 175.510 0.042 0.000 1.058 310 N CA 0.067 53.124 53.050 0.013 0.000 0.765 310 N CB -1.082 37.410 38.487 0.009 0.000 0.902 310 N HN 0.327 nan 8.380 nan 0.000 0.551 311 P HA 0.018 nan 4.420 nan 0.000 0.268 311 P C -0.195 177.184 177.300 0.133 0.000 1.205 311 P CA 0.131 63.309 63.100 0.131 0.000 0.771 311 P CB 0.578 32.368 31.700 0.150 0.000 0.858 312 E N 2.205 122.511 120.200 0.176 0.000 1.858 312 E HA 0.106 4.447 4.350 -0.015 0.000 0.267 312 E C 1.161 177.921 176.600 0.267 0.000 1.215 312 E CA -0.072 56.441 56.400 0.187 0.000 0.952 312 E CB 0.294 30.094 29.700 0.167 0.000 1.058 312 E HN 0.409 nan 8.360 nan 0.000 0.407 313 A N 3.428 126.365 122.820 0.195 0.000 1.883 313 A HA -0.261 4.050 4.320 -0.015 0.000 0.217 313 A C 2.053 179.773 177.584 0.226 0.000 1.186 313 A CA 1.720 53.882 52.037 0.210 0.000 0.624 313 A CB -0.224 18.848 19.000 0.121 0.000 0.822 313 A HN 0.600 nan 8.150 nan 0.000 0.444 314 E N -1.495 118.808 120.200 0.172 0.000 2.077 314 E HA -0.214 4.127 4.350 -0.015 0.000 0.193 314 E C 1.779 178.483 176.600 0.173 0.000 0.989 314 E CA 1.335 57.815 56.400 0.133 0.000 0.800 314 E CB -0.257 29.513 29.700 0.117 0.000 0.746 314 E HN 0.591 nan 8.360 nan 0.000 0.452 315 F N 0.531 120.540 119.950 0.097 0.000 2.134 315 F HA -0.181 4.337 4.527 -0.015 0.000 0.299 315 F C 1.867 177.743 175.800 0.127 0.000 1.097 315 F CA 1.527 59.585 58.000 0.096 0.000 1.264 315 F CB -0.469 38.595 39.000 0.106 0.000 1.001 315 F HN 0.133 nan 8.300 nan 0.000 0.479 316 F N 0.759 120.751 119.950 0.070 0.000 2.060 316 F HA -0.156 4.363 4.527 -0.014 0.000 0.295 316 F C 1.948 177.723 175.800 -0.041 0.000 1.120 316 F CA 1.850 59.844 58.000 -0.008 0.000 1.205 316 F CB -0.882 38.177 39.000 0.098 0.000 0.986 316 F HN -0.067 nan 8.300 nan 0.000 0.470 317 L N 0.173 121.248 121.223 -0.247 0.000 2.081 317 L HA -0.253 4.078 4.340 -0.015 0.000 0.212 317 L C 2.139 178.916 176.870 -0.155 0.000 1.080 317 L CA 1.625 56.241 54.840 -0.373 0.000 0.754 317 L CB -0.926 40.881 42.059 -0.421 0.000 0.893 317 L HN 0.199 nan 8.230 nan 0.000 0.433 318 D N -0.480 119.832 120.400 -0.147 0.000 2.183 318 D HA -0.163 4.468 4.640 -0.015 0.000 0.203 318 D C 2.181 178.338 176.300 -0.239 0.000 0.969 318 D CA 0.944 54.861 54.000 -0.139 0.000 0.842 318 D CB 0.041 40.775 40.800 -0.110 0.000 0.957 318 D HN 0.312 nan 8.370 nan 0.000 0.484 319 M N 0.351 119.731 119.600 -0.367 0.000 2.086 319 M HA -0.192 4.279 4.480 -0.015 0.000 0.261 319 M C 2.071 178.196 176.300 -0.292 0.000 1.067 319 M CA 1.207 56.279 55.300 -0.381 0.000 1.116 319 M CB -0.006 32.322 32.600 -0.453 0.000 1.348 319 M HN 0.007 nan 8.290 nan 0.000 0.407 320 L N 0.749 121.762 121.223 -0.349 0.000 2.046 320 L HA -0.160 4.171 4.340 -0.015 0.000 0.208 320 L C 2.124 178.921 176.870 -0.122 0.000 1.077 320 L CA 1.580 56.264 54.840 -0.260 0.000 0.747 320 L CB -0.982 40.860 42.059 -0.360 0.000 0.896 320 L HN 0.393 nan 8.230 nan 0.000 0.432 321 L N -0.237 120.901 121.223 -0.142 0.000 2.046 321 L HA -0.185 4.146 4.340 -0.015 0.000 0.208 321 L C 2.792 179.521 176.870 -0.235 0.000 1.077 321 L CA 2.000 56.677 54.840 -0.273 0.000 0.747 321 L CB -0.690 41.169 42.059 -0.333 0.000 0.896 321 L HN 0.380 nan 8.230 nan 0.000 0.432 322 R N -1.344 119.028 120.500 -0.212 0.000 2.075 322 R HA -0.108 4.223 4.340 -0.015 0.000 0.232 322 R C 2.173 178.343 176.300 -0.217 0.000 1.126 322 R CA 1.538 57.508 56.100 -0.217 0.000 0.963 322 R CB -0.249 29.939 30.300 -0.186 0.000 0.858 322 R HN 0.352 nan 8.270 nan 0.000 0.435 323 S N 0.425 116.016 115.700 -0.182 0.000 2.419 323 S HA -0.085 4.376 4.470 -0.015 0.000 0.233 323 S C 1.631 176.142 174.600 -0.149 0.000 1.016 323 S CA 1.046 59.153 58.200 -0.155 0.000 0.974 323 S CB -0.016 63.101 63.200 -0.138 0.000 0.786 323 S HN 0.546 nan 8.310 nan 0.000 0.492 324 A N 0.823 123.564 122.820 -0.132 0.000 2.252 324 A HA 0.143 4.454 4.320 -0.015 0.000 0.207 324 A C 1.704 179.174 177.584 -0.190 0.000 1.194 324 A CA 0.245 52.230 52.037 -0.086 0.000 0.809 324 A CB -0.149 18.906 19.000 0.091 0.000 0.814 324 A HN 0.322 nan 8.150 nan 0.000 0.482 325 R N -1.205 119.070 120.500 -0.375 0.000 2.472 325 R HA 0.263 4.594 4.340 -0.015 0.000 0.279 325 R C 1.809 177.810 176.300 -0.497 0.000 0.953 325 R CA 0.577 56.161 56.100 -0.860 0.000 1.088 325 R CB 0.174 29.848 30.300 -1.044 0.000 1.197 325 R HN 0.433 nan 8.270 nan 0.000 0.536 326 A N 1.022 123.716 122.820 -0.210 0.000 1.933 326 A HA -0.119 4.192 4.320 -0.015 0.000 0.218 326 A C 1.246 178.840 177.584 0.018 0.000 1.175 326 A CA 1.374 53.359 52.037 -0.088 0.000 0.628 326 A CB -0.304 18.657 19.000 -0.064 0.000 0.814 326 A HN 0.566 nan 8.150 nan 0.000 0.444 327 C N 0.000 119.350 119.300 0.084 0.000 2.653 327 C HA 0.000 4.451 4.460 -0.015 0.000 0.325 327 C CA 0.000 59.121 59.018 0.171 0.000 1.963 327 C CB 0.000 27.779 27.740 0.065 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568