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 3p5m_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMNGISVEHD GAVLRIRLDR PEKLNAVDTP MLEELSVHIR DAEADESVRA DATA SEQUENCE VLLTGAGRAF CSGGDLTGGD TAGAADAANR VVRAITSLPK PVIAGVHGAA DATA SEQUENCE VGFGCSLALA CDLVVAAPAS YFQLAFTRVG LMPDGGASAL LPLLIGRART DATA SEQUENCE SRMAMTAEKI SAATAFEWGM ISHITSADEY ESVLTDVLRS VSGGPTLAFG DATA SEQUENCE WTKRALAAAT LAELEPVQAI EAEGQLALVE TADFREGARA FRERRTPNFR DATA SEQUENCE GH 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 0.000 174.609 174.600 0.014 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 1 M N 2.506 122.124 119.600 0.031 0.000 2.253 1 M HA 0.814 5.285 4.480 -0.015 0.000 0.314 1 M C 0.547 176.874 176.300 0.045 0.000 1.019 1 M CA -0.340 54.986 55.300 0.044 0.000 0.932 1 M CB 0.294 32.935 32.600 0.068 0.000 1.606 1 M HN 1.046 nan 8.290 nan 0.000 0.430 2 N N 2.121 120.838 118.700 0.029 0.000 2.735 2 N HA -0.169 4.562 4.740 -0.015 0.000 0.248 2 N C 0.900 176.421 175.510 0.018 0.000 1.083 2 N CA 2.091 55.154 53.050 0.022 0.000 0.703 2 N CB -1.401 37.100 38.487 0.025 0.000 1.005 2 N HN 2.472 nan 8.380 nan 0.000 0.550 3 G N -1.088 107.719 108.800 0.012 0.000 2.153 3 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.252 3 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.252 3 G C -0.131 174.767 174.900 -0.003 0.000 0.994 3 G CA 0.443 45.544 45.100 0.002 0.000 0.698 3 G HN 0.457 nan 8.290 nan 0.000 0.521 4 I N 1.175 121.748 120.570 0.005 0.000 2.447 4 I HA 0.408 4.569 4.170 -0.015 0.000 0.287 4 I C 0.221 176.312 176.117 -0.044 0.000 1.023 4 I CA -0.604 60.689 61.300 -0.011 0.000 1.083 4 I CB 1.627 39.645 38.000 0.029 0.000 1.245 4 I HN 0.031 nan 8.210 nan 0.000 0.434 5 S N 5.066 120.728 115.700 -0.064 0.000 2.541 5 S HA 0.720 5.181 4.470 -0.015 0.000 0.283 5 S C -0.117 174.400 174.600 -0.140 0.000 1.196 5 S CA -0.561 57.591 58.200 -0.081 0.000 1.062 5 S CB 2.182 65.351 63.200 -0.052 0.000 1.009 5 S HN 0.356 nan 8.310 nan 0.000 0.502 6 V N 2.741 122.554 119.914 -0.169 0.000 2.623 6 V HA 0.533 4.644 4.120 -0.015 0.000 0.304 6 V C -0.395 175.630 176.094 -0.116 0.000 1.054 6 V CA -0.582 61.582 62.300 -0.226 0.000 0.882 6 V CB 1.737 33.272 31.823 -0.480 0.000 1.002 6 V HN 0.912 nan 8.190 nan 0.000 0.424 7 E N 3.375 123.512 120.200 -0.105 0.000 2.292 7 E HA 0.438 4.779 4.350 -0.015 0.000 0.272 7 E C -1.417 175.136 176.600 -0.077 0.000 0.881 7 E CA -0.745 55.635 56.400 -0.033 0.000 0.754 7 E CB 1.864 31.550 29.700 -0.023 0.000 1.201 7 E HN 0.803 nan 8.360 nan 0.000 0.425 8 H N 2.609 121.669 119.070 -0.017 0.000 2.502 8 H HA 0.200 4.747 4.556 -0.015 0.000 0.327 8 H C -0.878 174.445 175.328 -0.007 0.000 1.099 8 H CA -0.174 55.869 56.048 -0.007 0.000 1.323 8 H CB 1.492 31.254 29.762 0.000 0.000 1.450 8 H HN 0.425 nan 8.280 nan 0.000 0.502 9 D N 2.551 122.997 120.400 0.077 0.000 2.429 9 D HA 0.226 4.857 4.640 -0.015 0.000 0.255 9 D C 0.914 177.240 176.300 0.044 0.000 1.257 9 D CA 0.374 54.399 54.000 0.042 0.000 0.890 9 D CB 0.008 40.810 40.800 0.004 0.000 1.267 9 D HN 0.975 nan 8.370 nan 0.000 0.521 10 G N 2.435 111.272 108.800 0.062 0.000 2.536 10 G HA2 -0.264 3.687 3.960 -0.015 0.000 0.280 10 G HA3 -0.264 3.687 3.960 -0.015 0.000 0.280 10 G C 1.007 175.950 174.900 0.073 0.000 1.152 10 G CA 0.470 45.602 45.100 0.053 0.000 0.970 10 G HN 1.062 nan 8.290 nan 0.000 0.549 11 A N -0.470 122.383 122.820 0.054 0.000 2.278 11 A HA 0.609 4.920 4.320 -0.015 0.000 0.212 11 A C 0.763 178.376 177.584 0.047 0.000 1.213 11 A CA 1.406 53.480 52.037 0.061 0.000 0.840 11 A CB -0.040 18.991 19.000 0.052 0.000 0.866 11 A HN 1.438 nan 8.150 nan 0.000 0.489 12 V N 0.604 120.534 119.914 0.025 0.000 2.435 12 V HA 0.338 4.449 4.120 -0.015 0.000 0.290 12 V C -0.419 175.628 176.094 -0.079 0.000 1.030 12 V CA -0.680 61.612 62.300 -0.013 0.000 0.881 12 V CB 1.498 33.310 31.823 -0.018 0.000 0.983 12 V HN 0.384 nan 8.190 nan 0.000 0.445 13 L N 6.724 127.872 121.223 -0.124 0.000 2.260 13 L HA 0.490 4.821 4.340 -0.015 0.000 0.289 13 L C 0.292 177.071 176.870 -0.152 0.000 1.057 13 L CA 0.158 54.848 54.840 -0.251 0.000 0.811 13 L CB 0.582 42.500 42.059 -0.234 0.000 1.184 13 L HN 0.561 nan 8.230 nan 0.000 0.429 14 R N 6.677 127.084 120.500 -0.155 0.000 2.207 14 R HA 0.517 4.848 4.340 -0.015 0.000 0.334 14 R C -0.895 175.344 176.300 -0.102 0.000 1.013 14 R CA -0.336 55.709 56.100 -0.092 0.000 0.858 14 R CB 0.851 31.112 30.300 -0.066 0.000 1.094 14 R HN 0.602 nan 8.270 nan 0.000 0.457 15 I N 2.914 123.444 120.570 -0.067 0.000 2.355 15 I HA 0.353 4.514 4.170 -0.015 0.000 0.288 15 I C 0.470 176.563 176.117 -0.040 0.000 0.999 15 I CA -0.556 60.701 61.300 -0.071 0.000 1.163 15 I CB 1.472 39.449 38.000 -0.039 0.000 1.316 15 I HN 0.627 nan 8.210 nan 0.000 0.454 16 R N 6.016 126.484 120.500 -0.054 0.000 2.387 16 R HA 0.647 4.978 4.340 -0.015 0.000 0.314 16 R C -1.021 175.244 176.300 -0.059 0.000 0.958 16 R CA -0.740 55.335 56.100 -0.043 0.000 0.846 16 R CB 0.930 31.211 30.300 -0.031 0.000 1.147 16 R HN 0.490 nan 8.270 nan 0.000 0.447 17 L N 1.762 122.930 121.223 -0.090 0.000 2.455 17 L HA 0.244 4.575 4.340 -0.015 0.000 0.272 17 L C 0.453 177.284 176.870 -0.066 0.000 1.174 17 L CA 0.510 55.290 54.840 -0.100 0.000 0.869 17 L CB 1.454 43.398 42.059 -0.193 0.000 1.130 17 L HN 0.827 nan 8.230 nan 0.000 0.474 18 D N 1.722 122.096 120.400 -0.043 0.000 2.952 18 D HA 0.306 4.937 4.640 -0.015 0.000 0.373 18 D C 0.178 176.468 176.300 -0.017 0.000 1.360 18 D CA -0.089 53.896 54.000 -0.026 0.000 0.788 18 D CB 0.154 40.941 40.800 -0.022 0.000 1.192 18 D HN 0.442 nan 8.370 nan 0.000 0.462 19 R N 1.287 121.774 120.500 -0.021 0.000 3.194 19 R HA 0.370 4.701 4.340 -0.015 0.000 0.306 19 R C -2.082 174.213 176.300 -0.009 0.000 1.347 19 R CA -0.953 55.140 56.100 -0.011 0.000 1.540 19 R CB -0.274 30.020 30.300 -0.010 0.000 1.352 19 R HN 0.147 nan 8.270 nan 0.000 0.621 20 P HA -0.234 nan 4.420 nan 0.000 0.222 20 P C 0.876 178.181 177.300 0.008 0.000 1.147 20 P CA 1.115 64.218 63.100 0.005 0.000 0.790 20 P CB 0.445 32.153 31.700 0.014 0.000 0.780 21 E N 0.869 121.073 120.200 0.007 0.000 2.268 21 E HA -0.137 4.204 4.350 -0.015 0.000 0.195 21 E C 1.284 177.892 176.600 0.013 0.000 0.995 21 E CA 1.392 57.798 56.400 0.010 0.000 0.836 21 E CB -0.968 28.738 29.700 0.009 0.000 0.763 21 E HN 0.216 nan 8.360 nan 0.000 0.491 22 K N 1.415 121.822 120.400 0.011 0.000 2.618 22 K HA 0.430 4.741 4.320 -0.015 0.000 0.207 22 K C 1.029 177.635 176.600 0.010 0.000 1.058 22 K CA 0.213 56.511 56.287 0.018 0.000 1.086 22 K CB -0.873 31.640 32.500 0.021 0.000 0.827 22 K HN 0.243 nan 8.250 nan 0.000 0.481 23 L N 0.316 121.539 121.223 0.000 0.000 3.717 23 L HA -0.298 4.032 4.340 -0.015 0.000 0.414 23 L C -0.379 176.466 176.870 -0.042 0.000 1.228 23 L CA 0.406 55.234 54.840 -0.019 0.000 0.918 23 L CB -2.337 39.713 42.059 -0.015 0.000 1.865 23 L HN 0.647 nan 8.230 nan 0.000 0.922 24 N N -2.744 115.933 118.700 -0.037 0.000 2.714 24 N HA -0.190 4.541 4.740 -0.015 0.000 0.250 24 N C 0.671 176.155 175.510 -0.043 0.000 1.117 24 N CA 1.348 54.363 53.050 -0.058 0.000 0.719 24 N CB -0.770 37.647 38.487 -0.117 0.000 1.081 24 N HN 0.788 nan 8.380 nan 0.000 0.557 25 A N 0.020 122.829 122.820 -0.019 0.000 2.540 25 A HA 0.354 4.665 4.320 -0.015 0.000 0.239 25 A C 1.002 178.587 177.584 0.002 0.000 1.061 25 A CA 0.297 52.333 52.037 -0.001 0.000 0.758 25 A CB 0.425 19.431 19.000 0.010 0.000 0.991 25 A HN 0.574 nan 8.150 nan 0.000 0.502 26 V N 0.759 120.680 119.914 0.012 0.000 2.630 26 V HA 0.814 4.924 4.120 -0.015 0.000 0.305 26 V C -0.496 175.583 176.094 -0.024 0.000 1.046 26 V CA -0.659 61.639 62.300 -0.003 0.000 0.934 26 V CB 1.728 33.555 31.823 0.005 0.000 1.003 26 V HN 0.988 nan 8.190 nan 0.000 0.451 27 D N 1.403 121.784 120.400 -0.031 0.000 2.585 27 D HA 0.399 5.030 4.640 -0.015 0.000 0.254 27 D C 0.803 177.071 176.300 -0.054 0.000 1.067 27 D CA -0.013 53.965 54.000 -0.037 0.000 1.090 27 D CB 1.221 42.011 40.800 -0.015 0.000 1.408 27 D HN 0.404 nan 8.370 nan 0.000 0.554 28 T N -0.006 114.518 114.554 -0.050 0.000 2.652 28 T HA -0.032 4.309 4.350 -0.015 0.000 0.267 28 T C -1.131 173.545 174.700 -0.040 0.000 1.039 28 T CA 2.004 64.071 62.100 -0.056 0.000 1.153 28 T CB -1.128 67.713 68.868 -0.046 0.000 0.863 28 T HN 0.434 nan 8.240 nan 0.000 0.428 29 P HA -0.137 nan 4.420 nan 0.000 0.216 29 P C 1.736 179.030 177.300 -0.009 0.000 1.157 29 P CA 1.266 64.358 63.100 -0.014 0.000 0.880 29 P CB -0.234 31.462 31.700 -0.006 0.000 0.791 30 M N -1.346 118.248 119.600 -0.011 0.000 2.108 30 M HA -0.153 4.318 4.480 -0.015 0.000 0.261 30 M C 1.993 178.293 176.300 0.000 0.000 1.066 30 M CA 1.816 57.115 55.300 -0.001 0.000 1.107 30 M CB -0.548 32.048 32.600 -0.006 0.000 1.356 30 M HN -0.167 nan 8.290 nan 0.000 0.406 31 L N -0.362 120.842 121.223 -0.031 0.000 2.027 31 L HA -0.198 4.133 4.340 -0.015 0.000 0.206 31 L C 2.323 179.183 176.870 -0.016 0.000 1.074 31 L CA 1.480 56.294 54.840 -0.043 0.000 0.745 31 L CB -0.787 41.190 42.059 -0.138 0.000 0.898 31 L HN 0.350 nan 8.230 nan 0.000 0.433 32 E N -0.115 120.070 120.200 -0.025 0.000 2.085 32 E HA -0.288 4.053 4.350 -0.015 0.000 0.194 32 E C 2.030 178.624 176.600 -0.011 0.000 0.994 32 E CA 1.398 57.786 56.400 -0.020 0.000 0.801 32 E CB 0.064 29.748 29.700 -0.026 0.000 0.743 32 E HN 0.330 nan 8.360 nan 0.000 0.453 33 E N 0.843 121.046 120.200 0.006 0.000 2.038 33 E HA -0.224 4.117 4.350 -0.015 0.000 0.195 33 E C 1.953 178.609 176.600 0.094 0.000 1.000 33 E CA 0.923 57.344 56.400 0.035 0.000 0.803 33 E CB -0.318 29.426 29.700 0.072 0.000 0.750 33 E HN 0.134 nan 8.360 nan 0.000 0.448 34 L N 0.420 121.704 121.223 0.101 0.000 2.013 34 L HA -0.189 4.142 4.340 -0.015 0.000 0.212 34 L C 2.444 179.378 176.870 0.107 0.000 1.073 34 L CA 2.522 57.436 54.840 0.124 0.000 0.753 34 L CB -1.343 40.773 42.059 0.095 0.000 0.890 34 L HN 0.256 nan 8.230 nan 0.000 0.432 35 S N -1.403 114.333 115.700 0.059 0.000 2.382 35 S HA -0.136 4.325 4.470 -0.015 0.000 0.228 35 S C 2.026 176.635 174.600 0.015 0.000 1.027 35 S CA 1.653 59.878 58.200 0.042 0.000 0.991 35 S CB -0.591 62.622 63.200 0.022 0.000 0.823 35 S HN 0.481 nan 8.310 nan 0.000 0.469 36 V N -0.860 119.032 119.914 -0.037 0.000 2.488 36 V HA -0.006 4.105 4.120 -0.015 0.000 0.246 36 V C 2.291 178.329 176.094 -0.094 0.000 1.046 36 V CA 1.709 63.953 62.300 -0.095 0.000 1.053 36 V CB -1.373 30.347 31.823 -0.171 0.000 0.679 36 V HN 0.524 nan 8.190 nan 0.000 0.458 37 H N 0.674 119.755 119.070 0.017 0.000 2.422 37 H HA -0.008 4.539 4.556 -0.015 0.000 0.298 37 H C 2.371 177.707 175.328 0.014 0.000 1.098 37 H CA 2.081 58.139 56.048 0.016 0.000 1.315 37 H CB 0.022 29.790 29.762 0.010 0.000 1.382 37 H HN 0.406 nan 8.280 nan 0.000 0.523 38 I N 0.407 121.051 120.570 0.123 0.000 2.233 38 I HA -0.184 3.977 4.170 -0.015 0.000 0.243 38 I C 2.431 178.580 176.117 0.053 0.000 1.093 38 I CA 0.914 62.261 61.300 0.079 0.000 1.380 38 I CB -0.632 37.410 38.000 0.070 0.000 1.067 38 I HN 0.156 nan 8.210 nan 0.000 0.413 39 R N 0.694 121.216 120.500 0.036 0.000 2.090 39 R HA -0.124 4.207 4.340 -0.015 0.000 0.228 39 R C 1.621 177.935 176.300 0.023 0.000 1.110 39 R CA 1.065 57.178 56.100 0.021 0.000 0.973 39 R CB -0.237 30.067 30.300 0.007 0.000 0.869 39 R HN 0.284 nan 8.270 nan 0.000 0.440 40 D N 0.618 121.034 120.400 0.027 0.000 2.389 40 D HA -0.108 4.523 4.640 -0.015 0.000 0.221 40 D C 1.370 177.710 176.300 0.067 0.000 0.974 40 D CA 0.900 54.925 54.000 0.042 0.000 0.923 40 D CB 0.037 40.864 40.800 0.044 0.000 0.892 40 D HN 0.275 nan 8.370 nan 0.000 0.518 41 A N 0.325 123.182 122.820 0.062 0.000 2.072 41 A HA 0.061 4.372 4.320 -0.015 0.000 0.216 41 A C 2.210 179.823 177.584 0.048 0.000 1.156 41 A CA 1.482 53.555 52.037 0.060 0.000 0.701 41 A CB -0.495 18.531 19.000 0.043 0.000 0.816 41 A HN 0.253 nan 8.150 nan 0.000 0.458 42 E N 0.041 120.262 120.200 0.035 0.000 2.051 42 E HA -0.035 4.306 4.350 -0.015 0.000 0.192 42 E C 2.263 178.878 176.600 0.025 0.000 0.991 42 E CA 1.888 58.301 56.400 0.021 0.000 0.799 42 E CB -1.171 28.533 29.700 0.007 0.000 0.748 42 E HN 0.984 nan 8.360 nan 0.000 0.449 43 A N 0.733 123.570 122.820 0.028 0.000 2.019 43 A HA -0.063 4.247 4.320 -0.015 0.000 0.219 43 A C 1.493 179.100 177.584 0.039 0.000 1.164 43 A CA 1.282 53.336 52.037 0.029 0.000 0.644 43 A CB -0.131 18.886 19.000 0.027 0.000 0.805 43 A HN 0.396 nan 8.150 nan 0.000 0.449 44 D N -0.174 120.261 120.400 0.058 0.000 2.365 44 D HA 0.436 5.067 4.640 -0.015 0.000 0.237 44 D C 1.218 177.559 176.300 0.068 0.000 1.190 44 D CA 0.702 54.747 54.000 0.076 0.000 0.867 44 D CB 1.037 41.917 40.800 0.135 0.000 1.050 44 D HN 0.371 nan 8.370 nan 0.000 0.491 45 E N 1.920 122.149 120.200 0.048 0.000 2.265 45 E HA -0.180 4.161 4.350 -0.015 0.000 0.196 45 E C 1.758 178.388 176.600 0.050 0.000 0.996 45 E CA 1.467 57.892 56.400 0.041 0.000 0.832 45 E CB -0.535 29.182 29.700 0.028 0.000 0.756 45 E HN 0.549 nan 8.360 nan 0.000 0.491 46 S N -0.657 115.082 115.700 0.064 0.000 2.461 46 S HA 0.123 4.584 4.470 -0.015 0.000 0.228 46 S C 1.047 175.709 174.600 0.104 0.000 1.005 46 S CA 0.484 58.730 58.200 0.076 0.000 0.942 46 S CB -0.052 63.190 63.200 0.069 0.000 0.776 46 S HN 0.284 nan 8.310 nan 0.000 0.514 47 V N 2.683 122.665 119.914 0.113 0.000 2.389 47 V HA 0.376 4.487 4.120 -0.015 0.000 0.264 47 V C 1.010 177.145 176.094 0.068 0.000 1.049 47 V CA -0.301 62.054 62.300 0.090 0.000 0.932 47 V CB 0.780 32.652 31.823 0.081 0.000 1.011 47 V HN 0.381 nan 8.190 nan 0.000 0.475 48 R N 2.685 123.224 120.500 0.065 0.000 2.365 48 R HA 0.590 4.921 4.340 -0.015 0.000 0.223 48 R C 0.324 176.678 176.300 0.090 0.000 0.899 48 R CA 0.482 56.629 56.100 0.078 0.000 1.059 48 R CB 0.998 31.345 30.300 0.078 0.000 1.086 48 R HN 0.759 nan 8.270 nan 0.000 0.522 49 A N 0.013 122.868 122.820 0.059 0.000 2.605 49 A HA 0.538 4.849 4.320 -0.015 0.000 0.294 49 A C -1.441 176.150 177.584 0.012 0.000 1.062 49 A CA -0.566 51.496 52.037 0.043 0.000 0.682 49 A CB 1.649 20.674 19.000 0.041 0.000 1.278 49 A HN -0.061 nan 8.150 nan 0.000 0.410 50 V N 1.711 121.629 119.914 0.006 0.000 2.459 50 V HA 0.608 4.719 4.120 -0.015 0.000 0.295 50 V C -0.736 175.358 176.094 -0.001 0.000 1.029 50 V CA -0.522 61.775 62.300 -0.005 0.000 0.874 50 V CB 1.427 33.255 31.823 0.009 0.000 0.985 50 V HN 0.883 nan 8.190 nan 0.000 0.438 51 L N 5.868 127.086 121.223 -0.008 0.000 2.313 51 L HA 0.696 5.027 4.340 -0.015 0.000 0.283 51 L C -1.007 175.886 176.870 0.039 0.000 1.013 51 L CA -0.295 54.550 54.840 0.010 0.000 0.816 51 L CB 1.433 43.486 42.059 -0.009 0.000 1.236 51 L HN 0.590 nan 8.230 nan 0.000 0.419 52 L N 5.451 126.732 121.223 0.096 0.000 2.305 52 L HA 0.811 5.142 4.340 -0.015 0.000 0.284 52 L C -0.167 176.878 176.870 0.291 0.000 1.013 52 L CA 0.345 55.282 54.840 0.161 0.000 0.819 52 L CB 1.411 43.599 42.059 0.215 0.000 1.227 52 L HN 0.927 nan 8.230 nan 0.000 0.417 53 T N 0.901 115.579 114.554 0.206 0.000 2.778 53 T HA 0.903 5.244 4.350 -0.015 0.000 0.293 53 T C -0.324 174.413 174.700 0.061 0.000 1.144 53 T CA -0.508 61.760 62.100 0.279 0.000 1.010 53 T CB 1.555 70.534 68.868 0.186 0.000 1.325 53 T HN 0.745 nan 8.240 nan 0.000 0.515 54 G N -0.304 108.576 108.800 0.133 0.000 2.590 54 G HA2 0.685 4.636 3.960 -0.015 0.000 0.310 54 G HA3 0.685 4.636 3.960 -0.015 0.000 0.310 54 G C -0.237 174.743 174.900 0.133 0.000 1.347 54 G CA -0.547 44.564 45.100 0.018 0.000 0.963 54 G HN 1.054 nan 8.290 nan 0.000 0.494 55 A N 1.056 123.902 122.820 0.044 0.000 2.445 55 A HA 0.793 5.104 4.320 -0.015 0.000 0.242 55 A C 1.332 178.967 177.584 0.085 0.000 1.075 55 A CA 1.218 53.281 52.037 0.042 0.000 0.777 55 A CB -0.054 18.951 19.000 0.008 0.000 1.013 55 A HN 2.701 nan 8.150 nan 0.000 0.493 56 G N -0.223 108.628 108.800 0.084 0.000 2.542 56 G HA2 0.163 4.113 3.960 -0.015 0.000 0.235 56 G HA3 0.163 4.113 3.960 -0.015 0.000 0.235 56 G C 0.834 175.870 174.900 0.228 0.000 1.286 56 G CA 1.238 46.401 45.100 0.104 0.000 0.904 56 G HN 1.894 nan 8.290 nan 0.000 0.577 57 R N -0.503 120.076 120.500 0.133 0.000 2.193 57 R HA 0.751 5.082 4.340 -0.015 0.000 0.213 57 R C 1.443 177.691 176.300 -0.086 0.000 1.055 57 R CA 2.574 58.735 56.100 0.102 0.000 0.995 57 R CB -0.454 29.867 30.300 0.035 0.000 0.893 57 R HN 2.527 nan 8.270 nan 0.000 0.459 58 A N -1.520 121.210 122.820 -0.151 0.000 2.435 58 A HA 0.650 4.961 4.320 -0.015 0.000 0.304 58 A C 0.353 177.766 177.584 -0.284 0.000 1.064 58 A CA -0.637 51.202 52.037 -0.330 0.000 0.727 58 A CB 0.772 19.660 19.000 -0.187 0.000 1.284 58 A HN 0.296 nan 8.150 nan 0.000 0.415 59 F N 1.733 121.389 119.950 -0.491 0.000 2.026 59 F HA 0.047 4.567 4.527 -0.013 0.000 0.296 59 F C 0.845 176.563 175.800 -0.137 0.000 1.133 59 F CA 1.810 59.669 58.000 -0.234 0.000 1.188 59 F CB 0.063 38.904 39.000 -0.266 0.000 0.968 59 F HN 0.724 nan 8.300 nan 0.000 0.476 60 C N 0.828 120.026 119.300 -0.170 0.000 3.050 60 C HA 0.346 4.797 4.460 -0.015 0.000 0.416 60 C C 0.787 175.722 174.990 -0.093 0.000 0.994 60 C CA -0.306 58.601 59.018 -0.186 0.000 1.222 60 C CB 0.009 27.586 27.740 -0.272 0.000 1.612 60 C HN 0.552 nan 8.230 nan 0.000 0.550 61 S N 3.725 119.376 115.700 -0.081 0.000 2.593 61 S HA 0.516 4.977 4.470 -0.015 0.000 0.217 61 S C 1.065 175.630 174.600 -0.058 0.000 0.966 61 S CA 0.970 59.127 58.200 -0.072 0.000 0.914 61 S CB -0.226 62.948 63.200 -0.044 0.000 0.776 61 S HN 2.602 nan 8.310 nan 0.000 0.523 62 G N 0.620 109.421 108.800 0.001 0.000 2.615 62 G HA2 0.138 4.089 3.960 -0.015 0.000 0.218 62 G HA3 0.138 4.089 3.960 -0.015 0.000 0.218 62 G C 0.121 175.062 174.900 0.068 0.000 1.339 62 G CA -0.580 44.565 45.100 0.076 0.000 0.884 62 G HN 1.210 nan 8.290 nan 0.000 0.559 63 G N -0.549 108.300 108.800 0.082 0.000 2.225 63 G HA2 0.361 4.312 3.960 -0.015 0.000 0.245 63 G HA3 0.361 4.312 3.960 -0.015 0.000 0.245 63 G C 0.906 175.811 174.900 0.009 0.000 1.249 63 G CA 1.121 46.245 45.100 0.039 0.000 0.919 63 G HN 0.807 nan 8.290 nan 0.000 0.486 64 D N 1.573 121.978 120.400 0.009 0.000 2.158 64 D HA -0.174 4.457 4.640 -0.015 0.000 0.197 64 D C 2.239 178.558 176.300 0.030 0.000 0.995 64 D CA 0.933 54.944 54.000 0.018 0.000 0.846 64 D CB -0.048 40.763 40.800 0.018 0.000 0.941 64 D HN 0.512 nan 8.370 nan 0.000 0.456 65 L N -0.484 120.765 121.223 0.043 0.000 4.696 65 L HA -0.247 4.084 4.340 -0.015 0.000 0.425 65 L C 0.537 177.466 176.870 0.097 0.000 1.115 65 L CA 0.720 55.613 54.840 0.087 0.000 0.996 65 L CB -2.762 39.346 42.059 0.082 0.000 2.077 65 L HN 0.259 nan 8.230 nan 0.000 0.792 66 T N -4.157 110.437 114.554 0.067 0.000 2.937 66 T HA 0.694 5.035 4.350 -0.015 0.000 0.283 66 T C 1.283 176.009 174.700 0.044 0.000 1.012 66 T CA 0.463 62.598 62.100 0.059 0.000 0.997 66 T CB 2.308 71.204 68.868 0.047 0.000 1.136 66 T HN 0.757 nan 8.240 nan 0.000 0.551 67 G N 0.014 108.837 108.800 0.037 0.000 2.336 67 G HA2 0.010 3.960 3.960 -0.015 0.000 0.233 67 G HA3 0.010 3.960 3.960 -0.015 0.000 0.233 67 G C 1.407 176.322 174.900 0.025 0.000 1.053 67 G CA 0.717 45.831 45.100 0.024 0.000 0.625 67 G HN 2.432 nan 8.290 nan 0.000 0.511 68 G N 0.159 108.981 108.800 0.036 0.000 2.187 68 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.261 68 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.261 68 G C 0.233 175.140 174.900 0.012 0.000 1.000 68 G CA 1.323 46.444 45.100 0.035 0.000 0.718 68 G HN 1.638 nan 8.290 nan 0.000 0.519 69 D N 0.012 120.413 120.400 0.001 0.000 2.767 69 D HA 0.476 5.106 4.640 -0.015 0.000 0.241 69 D C 1.762 178.045 176.300 -0.027 0.000 1.187 69 D CA 0.504 54.496 54.000 -0.013 0.000 0.999 69 D CB -0.187 40.603 40.800 -0.016 0.000 1.042 69 D HN 0.105 nan 8.370 nan 0.000 0.510 70 T N -0.147 114.388 114.554 -0.033 0.000 2.737 70 T HA -0.099 4.242 4.350 -0.015 0.000 0.265 70 T C 1.901 176.567 174.700 -0.056 0.000 1.038 70 T CA 1.386 63.454 62.100 -0.054 0.000 1.144 70 T CB -0.044 68.778 68.868 -0.076 0.000 0.866 70 T HN 0.427 nan 8.240 nan 0.000 0.434 71 A N 1.287 124.079 122.820 -0.047 0.000 1.930 71 A HA 0.193 4.504 4.320 -0.015 0.000 0.217 71 A C 2.601 180.158 177.584 -0.045 0.000 1.175 71 A CA 1.744 53.755 52.037 -0.045 0.000 0.627 71 A CB -1.332 17.647 19.000 -0.036 0.000 0.815 71 A HN 0.499 nan 8.150 nan 0.000 0.443 72 G N -0.250 108.525 108.800 -0.041 0.000 2.446 72 G HA2 -0.047 3.904 3.960 -0.015 0.000 0.217 72 G HA3 -0.047 3.904 3.960 -0.015 0.000 0.217 72 G C 1.766 176.631 174.900 -0.060 0.000 1.168 72 G CA 1.598 46.672 45.100 -0.043 0.000 0.771 72 G HN 0.790 nan 8.290 nan 0.000 0.551 73 A N 1.064 123.844 122.820 -0.067 0.000 1.898 73 A HA 0.303 4.614 4.320 -0.015 0.000 0.216 73 A C 2.829 180.339 177.584 -0.124 0.000 1.181 73 A CA 2.264 54.242 52.037 -0.098 0.000 0.620 73 A CB -0.810 18.139 19.000 -0.084 0.000 0.819 73 A HN 0.810 nan 8.150 nan 0.000 0.442 74 A N 0.191 122.955 122.820 -0.092 0.000 1.877 74 A HA -0.192 4.119 4.320 -0.015 0.000 0.216 74 A C 1.786 179.324 177.584 -0.076 0.000 1.186 74 A CA 1.921 53.908 52.037 -0.083 0.000 0.620 74 A CB -0.634 18.328 19.000 -0.064 0.000 0.822 74 A HN 0.463 nan 8.150 nan 0.000 0.443 75 D N 0.157 120.519 120.400 -0.063 0.000 2.104 75 D HA -0.083 4.548 4.640 -0.015 0.000 0.194 75 D C 2.263 178.529 176.300 -0.057 0.000 0.994 75 D CA 1.683 55.654 54.000 -0.049 0.000 0.830 75 D CB -0.556 40.221 40.800 -0.039 0.000 0.959 75 D HN 0.421 nan 8.370 nan 0.000 0.452 76 A N 1.125 123.896 122.820 -0.081 0.000 1.877 76 A HA -0.054 4.257 4.320 -0.015 0.000 0.216 76 A C 2.338 179.846 177.584 -0.127 0.000 1.186 76 A CA 2.393 54.376 52.037 -0.089 0.000 0.620 76 A CB -0.817 18.125 19.000 -0.097 0.000 0.822 76 A HN 0.239 nan 8.150 nan 0.000 0.443 77 A N 0.311 122.984 122.820 -0.244 0.000 1.908 77 A HA -0.230 4.081 4.320 -0.015 0.000 0.218 77 A C 1.935 179.502 177.584 -0.030 0.000 1.181 77 A CA 1.924 53.700 52.037 -0.434 0.000 0.627 77 A CB -0.701 17.884 19.000 -0.691 0.000 0.818 77 A HN 0.548 nan 8.150 nan 0.000 0.445 78 N N -0.202 118.495 118.700 -0.004 0.000 2.104 78 N HA -0.150 4.581 4.740 -0.015 0.000 0.190 78 N C 1.800 177.348 175.510 0.062 0.000 1.024 78 N CA 1.581 54.665 53.050 0.056 0.000 0.853 78 N CB -0.405 38.093 38.487 0.019 0.000 1.008 78 N HN 0.528 nan 8.380 nan 0.000 0.424 79 R N 0.147 120.664 120.500 0.029 0.000 2.148 79 R HA 0.062 4.393 4.340 -0.015 0.000 0.223 79 R C 2.132 178.468 176.300 0.061 0.000 1.088 79 R CA 0.314 56.433 56.100 0.032 0.000 0.985 79 R CB -0.181 30.124 30.300 0.007 0.000 0.880 79 R HN 0.012 nan 8.270 nan 0.000 0.451 80 V N 0.034 120.004 119.914 0.093 0.000 2.295 80 V HA -0.240 3.871 4.120 -0.015 0.000 0.246 80 V C 2.166 178.360 176.094 0.166 0.000 1.049 80 V CA 1.728 64.119 62.300 0.152 0.000 1.024 80 V CB -0.303 31.674 31.823 0.256 0.000 0.648 80 V HN 0.128 nan 8.190 nan 0.000 0.447 81 V N 0.096 120.133 119.914 0.204 0.000 2.343 81 V HA -0.251 3.860 4.120 -0.015 0.000 0.247 81 V C 2.613 178.760 176.094 0.089 0.000 1.051 81 V CA 2.304 64.695 62.300 0.150 0.000 1.036 81 V CB -0.800 31.124 31.823 0.168 0.000 0.654 81 V HN 0.495 nan 8.190 nan 0.000 0.451 82 R N 1.180 121.725 120.500 0.075 0.000 2.081 82 R HA -0.099 4.232 4.340 -0.015 0.000 0.235 82 R C 2.166 178.489 176.300 0.038 0.000 1.131 82 R CA 2.000 58.127 56.100 0.046 0.000 0.960 82 R CB -1.078 29.242 30.300 0.034 0.000 0.856 82 R HN 0.429 nan 8.270 nan 0.000 0.436 83 A N 0.392 123.239 122.820 0.045 0.000 1.908 83 A HA -0.131 4.180 4.320 -0.015 0.000 0.218 83 A C 2.326 179.933 177.584 0.039 0.000 1.181 83 A CA 1.815 53.875 52.037 0.037 0.000 0.627 83 A CB -0.643 18.383 19.000 0.043 0.000 0.818 83 A HN 0.388 nan 8.150 nan 0.000 0.445 84 I N 0.155 120.757 120.570 0.053 0.000 2.179 84 I HA -0.233 3.928 4.170 -0.015 0.000 0.242 84 I C 2.827 178.963 176.117 0.031 0.000 1.088 84 I CA 1.862 63.191 61.300 0.048 0.000 1.357 84 I CB -0.548 37.489 38.000 0.061 0.000 1.051 84 I HN 0.532 nan 8.210 nan 0.000 0.409 85 T N -3.166 111.406 114.554 0.030 0.000 2.962 85 T HA -0.132 4.209 4.350 -0.015 0.000 0.270 85 T C 1.854 176.558 174.700 0.008 0.000 1.088 85 T CA 1.432 63.543 62.100 0.018 0.000 1.127 85 T CB -0.213 68.667 68.868 0.019 0.000 0.883 85 T HN 0.264 nan 8.240 nan 0.000 0.493 86 S N -0.204 115.500 115.700 0.007 0.000 2.492 86 S HA 0.278 4.739 4.470 -0.015 0.000 0.218 86 S C 0.628 175.219 174.600 -0.016 0.000 1.016 86 S CA -0.661 57.535 58.200 -0.008 0.000 0.916 86 S CB -0.583 62.613 63.200 -0.006 0.000 0.791 86 S HN 0.488 nan 8.310 nan 0.000 0.513 87 L N 4.355 125.577 121.223 -0.001 0.000 2.601 87 L HA 0.225 4.555 4.340 -0.015 0.000 0.277 87 L C -2.130 174.734 176.870 -0.010 0.000 1.219 87 L CA -0.771 54.068 54.840 -0.001 0.000 0.915 87 L CB 0.368 42.436 42.059 0.016 0.000 1.160 87 L HN 0.041 nan 8.230 nan 0.000 0.494 88 P HA 0.084 nan 4.420 nan 0.000 0.235 88 P C -1.057 176.252 177.300 0.016 0.000 1.725 88 P CA 0.244 63.321 63.100 -0.039 0.000 0.894 88 P CB -0.139 31.500 31.700 -0.102 0.000 1.704 89 K N 0.987 121.410 120.400 0.037 0.000 2.502 89 K HA 0.427 4.738 4.320 -0.015 0.000 0.257 89 K C -2.940 173.693 176.600 0.055 0.000 0.938 89 K CA -2.523 53.808 56.287 0.073 0.000 0.819 89 K CB 2.528 35.065 32.500 0.061 0.000 1.333 89 K HN -0.122 nan 8.250 nan 0.000 0.434 90 P HA 0.058 nan 4.420 nan 0.000 0.271 90 P C -0.722 176.572 177.300 -0.009 0.000 1.216 90 P CA -0.276 62.812 63.100 -0.020 0.000 0.771 90 P CB 0.717 32.349 31.700 -0.112 0.000 0.864 91 V N 5.380 125.284 119.914 -0.016 0.000 2.444 91 V HA 0.363 4.474 4.120 -0.015 0.000 0.294 91 V C 0.387 176.478 176.094 -0.005 0.000 1.022 91 V CA -0.500 61.803 62.300 0.004 0.000 0.850 91 V CB 1.440 33.277 31.823 0.023 0.000 0.992 91 V HN 0.367 nan 8.190 nan 0.000 0.426 92 I N 3.947 124.516 120.570 -0.002 0.000 2.378 92 I HA 0.676 4.837 4.170 -0.015 0.000 0.291 92 I C 0.506 176.643 176.117 0.033 0.000 0.992 92 I CA -0.334 60.961 61.300 -0.008 0.000 1.154 92 I CB 1.868 39.840 38.000 -0.046 0.000 1.315 92 I HN 0.674 nan 8.210 nan 0.000 0.448 93 A N 4.887 127.727 122.820 0.033 0.000 2.276 93 A HA 0.678 4.989 4.320 -0.015 0.000 0.300 93 A C 0.410 178.010 177.584 0.027 0.000 1.235 93 A CA -0.398 51.667 52.037 0.047 0.000 0.867 93 A CB 0.143 19.108 19.000 -0.059 0.000 1.137 93 A HN 0.842 nan 8.150 nan 0.000 0.527 94 G N 1.648 110.520 108.800 0.120 0.000 2.404 94 G HA2 0.497 4.448 3.960 -0.015 0.000 0.316 94 G HA3 0.497 4.448 3.960 -0.015 0.000 0.316 94 G C -0.632 174.406 174.900 0.230 0.000 1.074 94 G CA -0.185 45.040 45.100 0.208 0.000 0.989 94 G HN 0.657 nan 8.290 nan 0.000 0.430 95 V N 5.723 125.664 119.914 0.045 0.000 2.328 95 V HA 0.366 4.477 4.120 -0.015 0.000 0.278 95 V C -0.025 175.948 176.094 -0.201 0.000 1.021 95 V CA -0.866 61.281 62.300 -0.257 0.000 0.838 95 V CB 0.657 32.142 31.823 -0.563 0.000 0.999 95 V HN 0.902 nan 8.190 nan 0.000 0.447 96 H N 3.178 122.104 119.070 -0.241 0.000 2.670 96 H HA 0.792 5.339 4.556 -0.015 0.000 0.361 96 H C 0.430 175.610 175.328 -0.246 0.000 1.169 96 H CA -0.106 55.719 56.048 -0.372 0.000 1.198 96 H CB 1.672 31.224 29.762 -0.351 0.000 1.700 96 H HN 0.902 nan 8.280 nan 0.000 0.542 97 G N 0.714 109.221 108.800 -0.489 0.000 2.578 97 G HA2 -0.156 3.795 3.960 -0.015 0.000 0.275 97 G HA3 -0.156 3.795 3.960 -0.015 0.000 0.275 97 G C -0.110 174.376 174.900 -0.690 0.000 1.271 97 G CA 0.711 45.514 45.100 -0.494 0.000 0.941 97 G HN 1.278 nan 8.290 nan 0.000 0.564 98 A N -0.165 122.230 122.820 -0.707 0.000 2.450 98 A HA 0.725 5.036 4.320 -0.015 0.000 0.255 98 A C 0.707 177.912 177.584 -0.632 0.000 1.096 98 A CA 1.242 52.668 52.037 -1.018 0.000 0.778 98 A CB 0.305 18.964 19.000 -0.567 0.000 1.031 98 A HN 2.466 nan 8.150 nan 0.000 0.494 99 A N 3.350 125.740 122.820 -0.717 0.000 2.431 99 A HA 0.593 4.904 4.320 -0.015 0.000 0.318 99 A C -0.656 176.782 177.584 -0.243 0.000 1.330 99 A CA -0.358 51.479 52.037 -0.332 0.000 0.804 99 A CB 0.449 19.163 19.000 -0.477 0.000 1.135 99 A HN 0.936 nan 8.150 nan 0.000 0.483 100 V N 2.059 121.879 119.914 -0.157 0.000 2.735 100 V HA 0.803 4.914 4.120 -0.015 0.000 0.310 100 V C 1.127 177.104 176.094 -0.195 0.000 1.061 100 V CA 0.492 62.704 62.300 -0.147 0.000 0.913 100 V CB 1.013 32.756 31.823 -0.133 0.000 1.005 100 V HN 1.890 nan 8.190 nan 0.000 0.428 101 G N 3.576 112.137 108.800 -0.399 0.000 2.591 101 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.298 101 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.298 101 G C 0.655 175.611 174.900 0.094 0.000 1.195 101 G CA 1.227 45.817 45.100 -0.851 0.000 0.989 101 G HN 1.074 nan 8.290 nan 0.000 0.551 102 F N 3.145 123.188 119.950 0.155 0.000 2.250 102 F HA 0.079 4.598 4.527 -0.013 0.000 0.301 102 F C 2.567 178.454 175.800 0.144 0.000 1.077 102 F CA 2.390 60.516 58.000 0.210 0.000 1.348 102 F CB -0.616 38.476 39.000 0.153 0.000 1.040 102 F HN 0.574 nan 8.300 nan 0.000 0.509 103 G N -0.706 108.095 108.800 0.002 0.000 2.450 103 G HA2 -0.336 3.615 3.960 -0.015 0.000 0.220 103 G HA3 -0.336 3.615 3.960 -0.015 0.000 0.220 103 G C 1.916 176.839 174.900 0.038 0.000 1.130 103 G CA 0.990 46.088 45.100 -0.003 0.000 0.760 103 G HN 0.553 nan 8.290 nan 0.000 0.557 104 C N 0.512 119.826 119.300 0.023 0.000 2.489 104 C HA 0.023 4.473 4.460 -0.015 0.000 0.279 104 C C 3.274 178.287 174.990 0.039 0.000 1.266 104 C CA 1.649 60.734 59.018 0.112 0.000 1.707 104 C CB -0.899 26.948 27.740 0.179 0.000 2.059 104 C HN 0.391 nan 8.230 nan 0.000 0.481 105 S N 0.984 116.660 115.700 -0.040 0.000 2.372 105 S HA -0.240 4.221 4.470 -0.015 0.000 0.227 105 S C 1.597 176.056 174.600 -0.236 0.000 1.044 105 S CA 1.890 60.022 58.200 -0.114 0.000 1.050 105 S CB -0.718 62.421 63.200 -0.102 0.000 0.901 105 S HN 0.627 nan 8.310 nan 0.000 0.447 106 L N 1.907 122.831 121.223 -0.499 0.000 1.989 106 L HA -0.070 4.261 4.340 -0.015 0.000 0.211 106 L C 2.452 179.329 176.870 0.011 0.000 1.071 106 L CA 2.095 56.746 54.840 -0.314 0.000 0.749 106 L CB -1.227 40.637 42.059 -0.324 0.000 0.890 106 L HN 0.254 nan 8.230 nan 0.000 0.431 107 A N -0.589 122.283 122.820 0.088 0.000 1.883 107 A HA -0.178 4.133 4.320 -0.015 0.000 0.217 107 A C 2.213 179.800 177.584 0.005 0.000 1.186 107 A CA 2.082 54.120 52.037 0.003 0.000 0.624 107 A CB -0.982 17.943 19.000 -0.124 0.000 0.822 107 A HN 0.522 nan 8.150 nan 0.000 0.444 108 L N -0.953 120.274 121.223 0.006 0.000 2.376 108 L HA -0.057 4.274 4.340 -0.015 0.000 0.219 108 L C 2.819 179.685 176.870 -0.007 0.000 1.133 108 L CA 0.620 55.450 54.840 -0.016 0.000 0.816 108 L CB -0.526 41.522 42.059 -0.018 0.000 0.933 108 L HN 0.441 nan 8.230 nan 0.000 0.449 109 A N -0.633 122.186 122.820 -0.000 0.000 2.067 109 A HA -0.076 4.235 4.320 -0.015 0.000 0.219 109 A C 1.346 178.941 177.584 0.018 0.000 1.158 109 A CA 0.293 52.338 52.037 0.014 0.000 0.661 109 A CB -0.668 18.348 19.000 0.026 0.000 0.801 109 A HN 0.452 nan 8.150 nan 0.000 0.452 110 C N 0.577 119.889 119.300 0.020 0.000 2.656 110 C HA 0.149 4.600 4.460 -0.015 0.000 0.391 110 C C 1.472 176.464 174.990 0.003 0.000 1.300 110 C CA -0.448 58.581 59.018 0.019 0.000 2.302 110 C CB 0.141 27.898 27.740 0.029 0.000 2.655 110 C HN 0.604 nan 8.230 nan 0.000 0.656 111 D N 0.333 120.729 120.400 -0.007 0.000 2.144 111 D HA -0.001 4.630 4.640 -0.015 0.000 0.200 111 D C 0.177 176.468 176.300 -0.016 0.000 0.978 111 D CA 1.408 55.394 54.000 -0.023 0.000 0.833 111 D CB 0.151 40.919 40.800 -0.053 0.000 0.961 111 D HN 0.449 nan 8.370 nan 0.000 0.470 112 L N 0.247 121.466 121.223 -0.007 0.000 2.409 112 L HA 0.445 4.776 4.340 -0.015 0.000 0.262 112 L C -0.913 175.978 176.870 0.035 0.000 0.992 112 L CA -0.845 54.017 54.840 0.038 0.000 0.817 112 L CB 3.279 45.343 42.059 0.008 0.000 1.350 112 L HN -0.360 nan 8.230 nan 0.000 0.411 113 V N 2.662 122.626 119.914 0.084 0.000 2.531 113 V HA 0.436 4.547 4.120 -0.015 0.000 0.301 113 V C -0.453 175.717 176.094 0.126 0.000 1.034 113 V CA -0.639 61.698 62.300 0.061 0.000 0.865 113 V CB 2.373 34.214 31.823 0.030 0.000 0.995 113 V HN 0.419 nan 8.190 nan 0.000 0.424 114 V N 4.301 124.273 119.914 0.097 0.000 2.313 114 V HA 0.732 4.843 4.120 -0.015 0.000 0.278 114 V C 0.421 176.666 176.094 0.252 0.000 1.017 114 V CA -0.462 61.928 62.300 0.150 0.000 0.823 114 V CB 1.405 33.245 31.823 0.027 0.000 1.010 114 V HN 0.960 nan 8.190 nan 0.000 0.443 115 A N 4.303 127.251 122.820 0.214 0.000 2.292 115 A HA 0.883 5.194 4.320 -0.015 0.000 0.319 115 A C 0.453 178.059 177.584 0.037 0.000 1.206 115 A CA -0.229 51.888 52.037 0.134 0.000 0.835 115 A CB 1.014 20.148 19.000 0.223 0.000 1.164 115 A HN 1.187 nan 8.150 nan 0.000 0.505 116 A N 4.011 126.652 122.820 -0.299 0.000 2.386 116 A HA 0.563 4.874 4.320 -0.015 0.000 0.248 116 A C -1.302 176.184 177.584 -0.164 0.000 1.082 116 A CA -1.141 50.635 52.037 -0.434 0.000 0.789 116 A CB -0.180 18.292 19.000 -0.880 0.000 1.025 116 A HN 0.588 nan 8.150 nan 0.000 0.490 117 P HA -0.164 nan 4.420 nan 0.000 0.216 117 P C 1.067 178.345 177.300 -0.037 0.000 1.153 117 P CA 2.322 65.396 63.100 -0.043 0.000 0.858 117 P CB 0.092 31.777 31.700 -0.025 0.000 0.789 118 A N -0.617 122.171 122.820 -0.053 0.000 2.278 118 A HA 0.186 4.497 4.320 -0.015 0.000 0.212 118 A C 1.050 178.628 177.584 -0.011 0.000 1.213 118 A CA 0.055 52.079 52.037 -0.021 0.000 0.840 118 A CB -0.991 17.999 19.000 -0.016 0.000 0.866 118 A HN 0.318 nan 8.150 nan 0.000 0.489 119 S N -0.148 115.501 115.700 -0.085 0.000 2.603 119 S HA 0.628 5.089 4.470 -0.015 0.000 0.268 119 S C -0.354 174.194 174.600 -0.088 0.000 1.317 119 S CA -0.185 57.894 58.200 -0.202 0.000 1.012 119 S CB 0.467 63.459 63.200 -0.347 0.000 0.926 119 S HN 0.956 nan 8.310 nan 0.000 0.539 120 Y N -2.064 117.980 120.300 -0.427 0.000 2.638 120 Y HA 0.791 5.331 4.550 -0.017 0.000 0.335 120 Y C -1.935 173.593 175.900 -0.620 0.000 1.155 120 Y CA -2.004 55.899 58.100 -0.329 0.000 1.046 120 Y CB 0.801 39.174 38.460 -0.146 0.000 1.303 120 Y HN 0.539 nan 8.280 nan 0.000 0.460 121 F N 1.602 121.607 119.950 0.092 0.000 2.529 121 F HA 0.619 5.139 4.527 -0.012 0.000 0.320 121 F C -0.456 175.416 175.800 0.120 0.000 1.118 121 F CA -0.548 57.463 58.000 0.019 0.000 0.915 121 F CB 2.419 41.414 39.000 -0.008 0.000 1.161 121 F HN 0.640 nan 8.300 nan 0.000 0.445 122 Q N 3.902 123.833 119.800 0.219 0.000 2.327 122 Q HA 0.430 4.761 4.340 -0.015 0.000 0.265 122 Q C -1.921 174.150 176.000 0.118 0.000 0.993 122 Q CA -0.584 55.336 55.803 0.194 0.000 0.885 122 Q CB 2.083 30.955 28.738 0.225 0.000 1.379 122 Q HN 0.815 nan 8.270 nan 0.000 0.408 123 L N 3.499 124.828 121.223 0.176 0.000 2.449 123 L HA 0.411 4.742 4.340 -0.015 0.000 0.255 123 L C 0.909 177.865 176.870 0.143 0.000 1.167 123 L CA -0.126 54.868 54.840 0.256 0.000 1.090 123 L CB 0.470 42.796 42.059 0.445 0.000 1.385 123 L HN 0.786 nan 8.230 nan 0.000 0.411 124 A N 1.103 123.845 122.820 -0.131 0.000 2.235 124 A HA 0.040 4.351 4.320 -0.015 0.000 0.208 124 A C 1.637 179.204 177.584 -0.029 0.000 1.172 124 A CA 0.270 52.269 52.037 -0.063 0.000 0.786 124 A CB -0.485 18.463 19.000 -0.087 0.000 0.804 124 A HN 0.616 nan 8.150 nan 0.000 0.479 125 F N 0.972 120.949 119.950 0.044 0.000 2.126 125 F HA -0.232 4.284 4.527 -0.018 0.000 0.299 125 F C 2.819 178.638 175.800 0.031 0.000 1.096 125 F CA 1.674 59.693 58.000 0.031 0.000 1.255 125 F CB -1.270 37.744 39.000 0.022 0.000 0.997 125 F HN 0.334 nan 8.300 nan 0.000 0.479 126 T N -1.488 113.210 114.554 0.240 0.000 2.977 126 T HA -0.115 4.226 4.350 -0.015 0.000 0.271 126 T C 1.980 176.732 174.700 0.088 0.000 1.105 126 T CA 1.201 63.351 62.100 0.084 0.000 1.116 126 T CB -0.915 67.970 68.868 0.029 0.000 0.878 126 T HN 0.407 nan 8.240 nan 0.000 0.509 127 R N 1.233 121.836 120.500 0.172 0.000 2.280 127 R HA 0.336 4.666 4.340 -0.015 0.000 0.207 127 R C 2.450 178.981 176.300 0.385 0.000 1.043 127 R CA 1.248 57.510 56.100 0.270 0.000 1.006 127 R CB -1.216 29.198 30.300 0.189 0.000 0.885 127 R HN 0.863 nan 8.270 nan 0.000 0.467 128 V N -4.471 115.624 119.914 0.302 0.000 3.427 128 V HA 0.583 4.693 4.120 -0.015 0.000 0.305 128 V C 1.288 177.635 176.094 0.422 0.000 1.412 128 V CA 0.376 62.892 62.300 0.360 0.000 1.086 128 V CB -0.045 31.900 31.823 0.202 0.000 0.964 128 V HN 0.956 nan 8.190 nan 0.000 0.439 129 G N 0.780 109.686 108.800 0.178 0.000 2.132 129 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.234 129 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.234 129 G C -0.217 174.711 174.900 0.047 0.000 0.989 129 G CA 0.462 45.530 45.100 -0.054 0.000 0.676 129 G HN 0.568 nan 8.290 nan 0.000 0.522 130 L N -0.157 121.128 121.223 0.103 0.000 2.335 130 L HA 0.882 5.213 4.340 -0.015 0.000 0.268 130 L C 0.961 177.847 176.870 0.027 0.000 1.016 130 L CA -1.303 53.569 54.840 0.053 0.000 0.805 130 L CB 1.619 43.745 42.059 0.111 0.000 1.311 130 L HN 0.411 nan 8.230 nan 0.000 0.456 131 M N -0.286 119.251 119.600 -0.104 0.000 2.777 131 M HA 0.664 5.135 4.480 -0.015 0.000 0.307 131 M C -2.711 173.173 176.300 -0.693 0.000 1.228 131 M CA -1.968 53.186 55.300 -0.242 0.000 0.871 131 M CB 1.645 34.128 32.600 -0.195 0.000 1.721 131 M HN 0.066 nan 8.290 nan 0.000 0.487 132 P HA 0.183 nan 4.420 nan 0.000 0.269 132 P C -1.677 175.160 177.300 -0.772 0.000 1.215 132 P CA 0.164 62.493 63.100 -1.284 0.000 0.780 132 P CB 0.420 31.828 31.700 -0.486 0.000 0.898 133 D N -0.838 119.214 120.400 -0.580 0.000 2.781 133 D HA 0.483 5.114 4.640 -0.015 0.000 0.295 133 D C 0.834 177.213 176.300 0.132 0.000 1.143 133 D CA -0.512 53.420 54.000 -0.113 0.000 1.076 133 D CB 0.029 40.828 40.800 -0.001 0.000 1.444 133 D HN 0.541 nan 8.370 nan 0.000 0.567 134 G N -1.789 107.137 108.800 0.210 0.000 2.245 134 G HA2 0.056 4.007 3.960 -0.015 0.000 0.264 134 G HA3 0.056 4.007 3.960 -0.015 0.000 0.264 134 G C 1.175 176.177 174.900 0.171 0.000 0.985 134 G CA 0.956 46.261 45.100 0.341 0.000 0.625 134 G HN 1.875 nan 8.290 nan 0.000 0.536 135 G N -0.754 108.094 108.800 0.081 0.000 2.131 135 G HA2 0.171 4.122 3.960 -0.015 0.000 0.223 135 G HA3 0.171 4.122 3.960 -0.015 0.000 0.223 135 G C 1.642 176.561 174.900 0.031 0.000 0.990 135 G CA 1.163 46.287 45.100 0.040 0.000 0.671 135 G HN 2.071 nan 8.290 nan 0.000 0.521 136 A N 0.369 123.213 122.820 0.040 0.000 1.971 136 A HA -0.004 4.307 4.320 -0.015 0.000 0.222 136 A C 2.624 180.214 177.584 0.009 0.000 1.182 136 A CA 2.889 54.948 52.037 0.036 0.000 0.649 136 A CB -0.676 18.365 19.000 0.068 0.000 0.818 136 A HN 1.220 nan 8.150 nan 0.000 0.458 137 S N -0.582 115.106 115.700 -0.021 0.000 2.423 137 S HA 0.095 4.556 4.470 -0.015 0.000 0.231 137 S C 2.081 176.671 174.600 -0.017 0.000 1.014 137 S CA 1.024 59.207 58.200 -0.028 0.000 0.965 137 S CB -0.253 62.918 63.200 -0.050 0.000 0.785 137 S HN 0.833 nan 8.310 nan 0.000 0.495 138 A N 1.005 123.818 122.820 -0.011 0.000 1.984 138 A HA 0.297 4.608 4.320 -0.015 0.000 0.214 138 A C 1.994 179.576 177.584 -0.004 0.000 1.173 138 A CA 0.351 52.383 52.037 -0.008 0.000 0.673 138 A CB -0.375 18.622 19.000 -0.005 0.000 0.830 138 A HN 0.397 nan 8.150 nan 0.000 0.453 139 L N -0.552 120.673 121.223 0.004 0.000 2.005 139 L HA -0.120 4.211 4.340 -0.015 0.000 0.207 139 L C 2.518 179.388 176.870 -0.001 0.000 1.072 139 L CA 1.051 55.893 54.840 0.004 0.000 0.744 139 L CB -0.684 41.382 42.059 0.011 0.000 0.895 139 L HN 0.321 nan 8.230 nan 0.000 0.433 140 L N -0.304 120.923 121.223 0.007 0.000 2.013 140 L HA -0.193 4.138 4.340 -0.015 0.000 0.212 140 L C -0.222 176.641 176.870 -0.012 0.000 1.073 140 L CA 1.684 56.529 54.840 0.009 0.000 0.753 140 L CB -1.596 40.483 42.059 0.034 0.000 0.890 140 L HN 0.213 nan 8.230 nan 0.000 0.432 141 P HA -0.157 nan 4.420 nan 0.000 0.218 141 P C 1.482 178.758 177.300 -0.039 0.000 1.149 141 P CA 1.047 64.125 63.100 -0.037 0.000 0.817 141 P CB 0.085 31.765 31.700 -0.034 0.000 0.785 142 L N -1.672 119.534 121.223 -0.029 0.000 2.599 142 L HA 0.079 4.410 4.340 -0.015 0.000 0.230 142 L C 1.767 178.617 176.870 -0.033 0.000 1.141 142 L CA 1.094 55.917 54.840 -0.029 0.000 0.877 142 L CB -1.005 41.042 42.059 -0.020 0.000 1.009 142 L HN 0.113 nan 8.230 nan 0.000 0.447 143 L N -0.735 120.468 121.223 -0.033 0.000 2.433 143 L HA 0.120 4.451 4.340 -0.015 0.000 0.200 143 L C 1.836 178.683 176.870 -0.038 0.000 1.059 143 L CA 0.606 55.425 54.840 -0.034 0.000 0.835 143 L CB 0.203 42.246 42.059 -0.027 0.000 1.076 143 L HN 0.136 nan 8.230 nan 0.000 0.481 144 I N -3.371 117.172 120.570 -0.046 0.000 4.338 144 I HA 0.554 4.715 4.170 -0.015 0.000 0.329 144 I C 0.603 176.620 176.117 -0.168 0.000 1.378 144 I CA -0.150 61.094 61.300 -0.093 0.000 1.170 144 I CB 0.672 38.647 38.000 -0.042 0.000 1.206 144 I HN 0.149 nan 8.210 nan 0.000 0.432 145 G N 2.475 111.205 108.800 -0.117 0.000 2.758 145 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.686 145 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.686 145 G C 0.243 175.074 174.900 -0.115 0.000 1.389 145 G CA 0.118 45.146 45.100 -0.119 0.000 0.845 145 G HN 0.527 nan 8.290 nan 0.000 0.572 146 R N 0.656 121.100 120.500 -0.093 0.000 2.115 146 R HA 0.123 4.454 4.340 -0.015 0.000 0.230 146 R C 2.952 179.198 176.300 -0.090 0.000 1.111 146 R CA 2.377 58.431 56.100 -0.077 0.000 0.976 146 R CB -0.436 29.828 30.300 -0.060 0.000 0.870 146 R HN 1.132 nan 8.270 nan 0.000 0.445 147 A N 0.915 123.664 122.820 -0.117 0.000 1.898 147 A HA -0.097 4.214 4.320 -0.015 0.000 0.216 147 A C 2.119 179.612 177.584 -0.152 0.000 1.181 147 A CA 1.143 53.108 52.037 -0.120 0.000 0.620 147 A CB -0.310 18.614 19.000 -0.127 0.000 0.819 147 A HN 0.327 nan 8.150 nan 0.000 0.442 148 R N -0.865 119.485 120.500 -0.251 0.000 2.115 148 R HA -0.039 4.292 4.340 -0.015 0.000 0.226 148 R C 2.168 178.386 176.300 -0.136 0.000 1.100 148 R CA 1.548 57.437 56.100 -0.351 0.000 0.980 148 R CB -0.497 29.307 30.300 -0.826 0.000 0.875 148 R HN 0.535 nan 8.270 nan 0.000 0.445 149 T N 0.085 114.586 114.554 -0.088 0.000 2.674 149 T HA -0.186 4.155 4.350 -0.015 0.000 0.265 149 T C 1.899 176.603 174.700 0.007 0.000 1.039 149 T CA 1.712 63.806 62.100 -0.010 0.000 1.150 149 T CB -0.363 68.494 68.868 -0.018 0.000 0.864 149 T HN 0.187 nan 8.240 nan 0.000 0.427 150 S N 0.680 116.369 115.700 -0.019 0.000 2.365 150 S HA -0.209 4.251 4.470 -0.015 0.000 0.225 150 S C 2.203 176.811 174.600 0.014 0.000 1.039 150 S CA 1.738 59.932 58.200 -0.009 0.000 1.033 150 S CB -0.284 62.901 63.200 -0.025 0.000 0.887 150 S HN 0.453 nan 8.310 nan 0.000 0.447 151 R N 0.047 120.554 120.500 0.013 0.000 2.082 151 R HA -0.052 4.279 4.340 -0.015 0.000 0.234 151 R C 2.569 178.925 176.300 0.092 0.000 1.136 151 R CA 2.006 58.134 56.100 0.046 0.000 0.935 151 R CB -0.396 29.931 30.300 0.045 0.000 0.842 151 R HN 0.451 nan 8.270 nan 0.000 0.430 152 M N -0.096 119.580 119.600 0.126 0.000 2.089 152 M HA -0.237 4.234 4.480 -0.015 0.000 0.257 152 M C 2.403 178.791 176.300 0.147 0.000 1.071 152 M CA 2.172 57.574 55.300 0.170 0.000 1.096 152 M CB -0.297 32.426 32.600 0.205 0.000 1.330 152 M HN 0.413 nan 8.290 nan 0.000 0.403 153 A N -0.495 122.392 122.820 0.112 0.000 1.898 153 A HA -0.063 4.248 4.320 -0.015 0.000 0.214 153 A C 2.026 179.658 177.584 0.080 0.000 1.183 153 A CA 1.195 53.295 52.037 0.104 0.000 0.622 153 A CB -0.423 18.606 19.000 0.048 0.000 0.824 153 A HN 0.459 nan 8.150 nan 0.000 0.444 154 M N -0.233 119.400 119.600 0.054 0.000 2.349 154 M HA -0.063 4.408 4.480 -0.015 0.000 0.266 154 M C 2.068 178.400 176.300 0.054 0.000 1.076 154 M CA 1.699 57.021 55.300 0.037 0.000 1.126 154 M CB -0.122 32.489 32.600 0.018 0.000 1.392 154 M HN 0.645 nan 8.290 nan 0.000 0.440 155 T N -3.186 111.412 114.554 0.073 0.000 3.022 155 T HA 0.446 4.786 4.350 -0.015 0.000 0.250 155 T C 1.091 175.846 174.700 0.093 0.000 1.060 155 T CA 0.397 62.544 62.100 0.079 0.000 1.013 155 T CB 0.158 69.073 68.868 0.078 0.000 0.982 155 T HN 0.383 nan 8.240 nan 0.000 0.508 156 A N 0.811 123.697 122.820 0.110 0.000 2.826 156 A HA -0.195 4.116 4.320 -0.015 0.000 0.274 156 A C 0.118 177.763 177.584 0.101 0.000 1.443 156 A CA 1.110 53.218 52.037 0.118 0.000 0.833 156 A CB -2.580 16.488 19.000 0.114 0.000 1.023 156 A HN 0.774 nan 8.150 nan 0.000 0.600 157 E N 0.008 120.270 120.200 0.103 0.000 2.366 157 E HA 0.336 4.677 4.350 -0.015 0.000 0.266 157 E C 0.279 176.928 176.600 0.083 0.000 1.051 157 E CA -0.353 56.094 56.400 0.079 0.000 0.884 157 E CB 0.507 30.259 29.700 0.087 0.000 1.006 157 E HN 0.474 nan 8.360 nan 0.000 0.417 158 K N 2.324 122.737 120.400 0.021 0.000 2.368 158 K HA 0.171 4.482 4.320 -0.015 0.000 0.282 158 K C -0.419 176.196 176.600 0.025 0.000 1.035 158 K CA -0.267 56.026 56.287 0.010 0.000 0.973 158 K CB 0.536 32.881 32.500 -0.257 0.000 0.957 158 K HN 0.284 nan 8.250 nan 0.000 0.474 159 I N 2.958 123.589 120.570 0.102 0.000 2.330 159 I HA 0.048 4.209 4.170 -0.015 0.000 0.289 159 I C 0.855 177.016 176.117 0.074 0.000 1.001 159 I CA -0.491 60.804 61.300 -0.008 0.000 1.193 159 I CB 0.808 38.767 38.000 -0.068 0.000 1.345 159 I HN 0.641 nan 8.210 nan 0.000 0.461 160 S N 4.614 120.295 115.700 -0.031 0.000 2.576 160 S HA 0.278 4.739 4.470 -0.015 0.000 0.272 160 S C 1.434 176.086 174.600 0.086 0.000 1.352 160 S CA 0.073 58.290 58.200 0.029 0.000 1.021 160 S CB 1.197 64.373 63.200 -0.041 0.000 0.887 160 S HN 0.737 nan 8.310 nan 0.000 0.542 161 A N 2.766 125.671 122.820 0.142 0.000 1.917 161 A HA 0.026 4.337 4.320 -0.015 0.000 0.219 161 A C 2.469 180.100 177.584 0.078 0.000 1.182 161 A CA 2.185 54.335 52.037 0.188 0.000 0.633 161 A CB -1.772 17.303 19.000 0.125 0.000 0.819 161 A HN 1.446 nan 8.150 nan 0.000 0.448 162 A N -1.142 121.690 122.820 0.021 0.000 1.883 162 A HA -0.114 4.197 4.320 -0.015 0.000 0.217 162 A C 2.336 179.909 177.584 -0.018 0.000 1.186 162 A CA 2.426 54.473 52.037 0.017 0.000 0.624 162 A CB -1.366 17.630 19.000 -0.007 0.000 0.822 162 A HN 0.455 nan 8.150 nan 0.000 0.444 163 T N 0.316 114.767 114.554 -0.171 0.000 2.746 163 T HA -0.007 4.333 4.350 -0.015 0.000 0.267 163 T C 2.238 176.547 174.700 -0.652 0.000 1.039 163 T CA 1.603 63.422 62.100 -0.468 0.000 1.142 163 T CB -0.520 67.966 68.868 -0.636 0.000 0.866 163 T HN 0.613 nan 8.240 nan 0.000 0.444 164 A N 1.243 123.810 122.820 -0.422 0.000 1.883 164 A HA -0.096 4.215 4.320 -0.015 0.000 0.217 164 A C 2.024 179.541 177.584 -0.110 0.000 1.186 164 A CA 1.607 53.458 52.037 -0.309 0.000 0.624 164 A CB -1.085 17.694 19.000 -0.369 0.000 0.822 164 A HN 0.476 nan 8.150 nan 0.000 0.444 165 F N 0.964 120.816 119.950 -0.164 0.000 2.126 165 F HA -0.179 4.343 4.527 -0.009 0.000 0.299 165 F C 2.200 177.981 175.800 -0.032 0.000 1.096 165 F CA 2.258 60.206 58.000 -0.087 0.000 1.255 165 F CB -0.342 38.622 39.000 -0.060 0.000 0.997 165 F HN 0.388 nan 8.300 nan 0.000 0.479 166 E N -1.096 119.086 120.200 -0.029 0.000 2.110 166 E HA -0.252 4.089 4.350 -0.015 0.000 0.193 166 E C 1.920 178.564 176.600 0.073 0.000 0.988 166 E CA 1.416 57.798 56.400 -0.029 0.000 0.804 166 E CB -0.458 29.292 29.700 0.084 0.000 0.745 166 E HN 0.486 nan 8.360 nan 0.000 0.458 167 W N -0.010 121.210 121.300 -0.134 0.000 2.595 167 W HA 0.134 4.786 4.660 -0.012 0.000 0.257 167 W C 1.482 177.901 176.519 -0.167 0.000 1.267 167 W CA 1.193 58.464 57.345 -0.123 0.000 1.300 167 W CB -0.387 29.021 29.460 -0.087 0.000 1.120 167 W HN 0.211 nan 8.180 nan 0.000 0.618 168 G N 0.029 108.814 108.800 -0.024 0.000 2.137 168 G HA2 -0.361 3.590 3.960 -0.015 0.000 0.237 168 G HA3 -0.361 3.590 3.960 -0.015 0.000 0.237 168 G C 1.039 175.898 174.900 -0.069 0.000 1.002 168 G CA 0.374 45.403 45.100 -0.119 0.000 0.702 168 G HN 0.300 nan 8.290 nan 0.000 0.515 169 M N -0.124 119.454 119.600 -0.037 0.000 2.175 169 M HA 0.245 4.715 4.480 -0.015 0.000 0.264 169 M C 1.345 177.548 176.300 -0.160 0.000 1.063 169 M CA 1.781 57.027 55.300 -0.090 0.000 1.119 169 M CB -0.033 32.478 32.600 -0.148 0.000 1.377 169 M HN 0.588 nan 8.290 nan 0.000 0.415 170 I N -3.567 116.915 120.570 -0.146 0.000 2.785 170 I HA 0.366 4.527 4.170 -0.015 0.000 0.302 170 I C 0.966 177.105 176.117 0.037 0.000 1.069 170 I CA -0.693 60.554 61.300 -0.088 0.000 1.045 170 I CB 1.854 39.767 38.000 -0.146 0.000 1.236 170 I HN -0.030 nan 8.210 nan 0.000 0.429 171 S N 1.666 117.419 115.700 0.088 0.000 2.414 171 S HA 0.062 4.523 4.470 -0.015 0.000 0.227 171 S C 0.329 174.967 174.600 0.063 0.000 1.022 171 S CA 0.677 58.927 58.200 0.084 0.000 0.958 171 S CB -0.554 62.740 63.200 0.156 0.000 0.797 171 S HN 0.822 nan 8.310 nan 0.000 0.493 172 H N -0.451 118.739 119.070 0.201 0.000 2.679 172 H HA 0.729 5.277 4.556 -0.013 0.000 0.360 172 H C -1.359 173.962 175.328 -0.013 0.000 1.105 172 H CA -0.736 55.378 56.048 0.110 0.000 1.196 172 H CB 1.605 31.393 29.762 0.043 0.000 1.636 172 H HN 0.223 nan 8.280 nan 0.000 0.531 173 I N 2.048 122.463 120.570 -0.258 0.000 2.530 173 I HA 0.523 4.684 4.170 -0.015 0.000 0.297 173 I C -0.275 175.739 176.117 -0.171 0.000 1.011 173 I CA -0.161 60.946 61.300 -0.320 0.000 1.107 173 I CB 1.646 39.166 38.000 -0.800 0.000 1.285 173 I HN 0.806 nan 8.210 nan 0.000 0.436 174 T N 2.495 117.022 114.554 -0.045 0.000 2.930 174 T HA 0.917 5.258 4.350 -0.015 0.000 0.290 174 T C -0.493 174.198 174.700 -0.014 0.000 1.052 174 T CA -0.415 61.688 62.100 0.005 0.000 1.017 174 T CB 1.490 70.439 68.868 0.135 0.000 1.137 174 T HN 0.737 nan 8.240 nan 0.000 0.511 175 S N 0.236 115.933 115.700 -0.004 0.000 2.651 175 S HA 0.898 5.359 4.470 -0.015 0.000 0.279 175 S C 0.448 175.055 174.600 0.011 0.000 1.148 175 S CA -0.341 57.854 58.200 -0.008 0.000 0.837 175 S CB 0.921 64.102 63.200 -0.030 0.000 1.138 175 S HN 2.447 nan 8.310 nan 0.000 0.478 176 A N 1.570 124.395 122.820 0.007 0.000 5.700 176 A HA -0.182 4.129 4.320 -0.015 0.000 0.288 176 A C 0.535 178.136 177.584 0.027 0.000 2.009 176 A CA 1.211 53.256 52.037 0.012 0.000 0.716 176 A CB -2.214 16.791 19.000 0.008 0.000 1.208 176 A HN 1.695 nan 8.150 nan 0.000 0.371 177 D N 0.028 120.445 120.400 0.028 0.000 2.370 177 D HA 0.239 4.870 4.640 -0.015 0.000 0.230 177 D C 0.725 177.056 176.300 0.051 0.000 1.143 177 D CA 0.826 54.850 54.000 0.040 0.000 0.834 177 D CB -0.168 40.648 40.800 0.026 0.000 0.944 177 D HN 0.690 nan 8.370 nan 0.000 0.504 178 E N -0.842 119.392 120.200 0.056 0.000 2.479 178 E HA -0.050 4.291 4.350 -0.015 0.000 0.193 178 E C 0.802 177.436 176.600 0.056 0.000 1.049 178 E CA -0.276 56.147 56.400 0.040 0.000 0.870 178 E CB -0.007 29.705 29.700 0.021 0.000 0.944 178 E HN 0.293 nan 8.360 nan 0.000 0.492 179 Y N 2.206 122.495 120.300 -0.019 0.000 2.097 179 Y HA -0.279 4.261 4.550 -0.015 0.000 0.282 179 Y C 1.717 177.602 175.900 -0.025 0.000 1.152 179 Y CA 2.013 60.101 58.100 -0.019 0.000 1.136 179 Y CB -0.027 38.428 38.460 -0.008 0.000 0.975 179 Y HN -0.079 nan 8.280 nan 0.000 0.498 180 E N 0.160 120.193 120.200 -0.279 0.000 2.077 180 E HA -0.172 4.168 4.350 -0.015 0.000 0.193 180 E C 2.513 178.959 176.600 -0.255 0.000 0.989 180 E CA 2.001 58.182 56.400 -0.365 0.000 0.800 180 E CB -0.433 29.184 29.700 -0.138 0.000 0.746 180 E HN 0.622 nan 8.360 nan 0.000 0.452 181 S N -0.173 115.441 115.700 -0.143 0.000 2.368 181 S HA -0.114 4.347 4.470 -0.015 0.000 0.224 181 S C 2.194 176.729 174.600 -0.109 0.000 1.029 181 S CA 1.017 59.158 58.200 -0.099 0.000 0.988 181 S CB -0.588 62.580 63.200 -0.053 0.000 0.838 181 S HN 0.072 nan 8.310 nan 0.000 0.462 182 V N 1.984 121.829 119.914 -0.115 0.000 2.307 182 V HA -0.092 4.019 4.120 -0.015 0.000 0.245 182 V C 2.478 178.474 176.094 -0.162 0.000 1.045 182 V CA 1.655 63.894 62.300 -0.101 0.000 1.024 182 V CB -0.926 30.867 31.823 -0.050 0.000 0.651 182 V HN 0.430 nan 8.190 nan 0.000 0.449 183 L N 0.232 121.297 121.223 -0.263 0.000 2.013 183 L HA -0.218 4.113 4.340 -0.015 0.000 0.212 183 L C 2.484 179.234 176.870 -0.200 0.000 1.073 183 L CA 2.699 57.364 54.840 -0.291 0.000 0.753 183 L CB -1.123 40.636 42.059 -0.500 0.000 0.890 183 L HN 0.379 nan 8.230 nan 0.000 0.432 184 T N -0.584 113.863 114.554 -0.178 0.000 2.684 184 T HA -0.179 4.161 4.350 -0.015 0.000 0.267 184 T C 1.501 176.149 174.700 -0.088 0.000 1.036 184 T CA 1.538 63.568 62.100 -0.116 0.000 1.148 184 T CB -0.427 68.383 68.868 -0.096 0.000 0.863 184 T HN 0.399 nan 8.240 nan 0.000 0.436 185 D N 0.707 121.056 120.400 -0.085 0.000 2.092 185 D HA -0.070 4.561 4.640 -0.015 0.000 0.193 185 D C 2.285 178.548 176.300 -0.062 0.000 0.994 185 D CA 0.726 54.691 54.000 -0.057 0.000 0.828 185 D CB -0.693 40.081 40.800 -0.044 0.000 0.963 185 D HN 0.180 nan 8.370 nan 0.000 0.450 186 V N 0.733 120.583 119.914 -0.107 0.000 2.295 186 V HA -0.198 3.913 4.120 -0.015 0.000 0.246 186 V C 2.454 178.490 176.094 -0.098 0.000 1.049 186 V CA 1.025 63.243 62.300 -0.137 0.000 1.024 186 V CB -0.408 31.237 31.823 -0.297 0.000 0.648 186 V HN 0.125 nan 8.190 nan 0.000 0.447 187 L N 0.378 121.544 121.223 -0.096 0.000 2.017 187 L HA -0.166 4.165 4.340 -0.015 0.000 0.208 187 L C 2.649 179.505 176.870 -0.025 0.000 1.073 187 L CA 2.218 57.022 54.840 -0.061 0.000 0.745 187 L CB -0.798 41.221 42.059 -0.066 0.000 0.894 187 L HN 0.265 nan 8.230 nan 0.000 0.432 188 R N -1.064 119.421 120.500 -0.025 0.000 2.094 188 R HA -0.226 4.105 4.340 -0.015 0.000 0.239 188 R C 2.449 178.762 176.300 0.022 0.000 1.137 188 R CA 2.132 58.230 56.100 -0.003 0.000 0.943 188 R CB -0.718 29.577 30.300 -0.008 0.000 0.850 188 R HN 0.518 nan 8.270 nan 0.000 0.433 189 S N -0.365 115.348 115.700 0.021 0.000 2.355 189 S HA -0.081 4.380 4.470 -0.015 0.000 0.222 189 S C 2.056 176.724 174.600 0.112 0.000 1.031 189 S CA 1.392 59.625 58.200 0.055 0.000 0.993 189 S CB -0.239 62.990 63.200 0.048 0.000 0.859 189 S HN 0.268 nan 8.310 nan 0.000 0.453 190 V N 2.581 122.550 119.914 0.092 0.000 2.255 190 V HA -0.148 3.963 4.120 -0.015 0.000 0.247 190 V C 2.873 179.106 176.094 0.231 0.000 1.051 190 V CA 2.176 64.568 62.300 0.154 0.000 1.018 190 V CB -1.244 30.564 31.823 -0.025 0.000 0.641 190 V HN 0.817 nan 8.190 nan 0.000 0.445 191 S N 0.565 116.335 115.700 0.118 0.000 2.469 191 S HA -0.053 4.408 4.470 -0.015 0.000 0.238 191 S C 1.713 176.370 174.600 0.094 0.000 0.998 191 S CA 1.226 59.487 58.200 0.102 0.000 0.957 191 S CB -0.368 62.864 63.200 0.053 0.000 0.764 191 S HN 0.606 nan 8.310 nan 0.000 0.514 192 G N 0.407 109.264 108.800 0.095 0.000 3.126 192 G HA2 0.518 4.469 3.960 -0.015 0.000 0.224 192 G HA3 0.518 4.469 3.960 -0.015 0.000 0.224 192 G C 0.516 175.450 174.900 0.057 0.000 1.142 192 G CA -0.000 45.138 45.100 0.064 0.000 0.759 192 G HN 0.675 nan 8.290 nan 0.000 0.550 193 G N 0.539 109.408 108.800 0.116 0.000 2.588 193 G HA2 0.478 4.428 3.960 -0.015 0.000 0.281 193 G HA3 0.478 4.428 3.960 -0.015 0.000 0.281 193 G C -2.113 172.610 174.900 -0.295 0.000 1.236 193 G CA -1.081 44.015 45.100 -0.008 0.000 0.969 193 G HN 0.002 nan 8.290 nan 0.000 0.504 194 P HA 0.099 nan 4.420 nan 0.000 0.256 194 P C 0.871 177.795 177.300 -0.627 0.000 1.688 194 P CA 0.028 62.813 63.100 -0.524 0.000 1.162 194 P CB 0.133 31.561 31.700 -0.452 0.000 1.870 195 T N 1.920 116.300 114.554 -0.291 0.000 2.737 195 T HA -0.147 4.194 4.350 -0.015 0.000 0.269 195 T C 1.812 176.519 174.700 0.011 0.000 1.040 195 T CA 1.280 63.343 62.100 -0.063 0.000 1.142 195 T CB -0.358 68.535 68.868 0.042 0.000 0.861 195 T HN 0.254 nan 8.240 nan 0.000 0.456 196 L N 0.606 121.828 121.223 -0.001 0.000 2.056 196 L HA -0.008 4.323 4.340 -0.015 0.000 0.207 196 L C 3.103 180.089 176.870 0.193 0.000 1.078 196 L CA 1.067 55.968 54.840 0.101 0.000 0.749 196 L CB -0.737 41.395 42.059 0.121 0.000 0.901 196 L HN 0.237 nan 8.230 nan 0.000 0.433 197 A N 0.200 123.060 122.820 0.066 0.000 1.908 197 A HA -0.213 4.098 4.320 -0.015 0.000 0.218 197 A C 2.044 179.769 177.584 0.234 0.000 1.181 197 A CA 1.514 53.612 52.037 0.103 0.000 0.627 197 A CB -0.710 18.254 19.000 -0.060 0.000 0.818 197 A HN 0.276 nan 8.150 nan 0.000 0.445 198 F N 0.385 120.400 119.950 0.109 0.000 2.126 198 F HA -0.064 4.454 4.527 -0.014 0.000 0.299 198 F C 2.674 178.516 175.800 0.071 0.000 1.096 198 F CA 0.566 58.614 58.000 0.080 0.000 1.255 198 F CB -1.464 37.568 39.000 0.054 0.000 0.997 198 F HN 0.265 nan 8.300 nan 0.000 0.479 199 G N -1.451 107.492 108.800 0.238 0.000 2.418 199 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.217 199 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.217 199 G C 1.601 176.500 174.900 -0.000 0.000 1.158 199 G CA 0.512 45.649 45.100 0.062 0.000 0.771 199 G HN 0.375 nan 8.290 nan 0.000 0.545 200 W N 1.099 122.444 121.300 0.076 0.000 2.355 200 W HA -0.011 4.639 4.660 -0.016 0.000 0.309 200 W C 3.109 179.667 176.519 0.064 0.000 1.206 200 W CA 1.634 59.013 57.345 0.057 0.000 1.284 200 W CB -0.559 28.925 29.460 0.041 0.000 1.145 200 W HN 0.066 nan 8.180 nan 0.000 0.502 201 T N 0.471 115.223 114.554 0.330 0.000 2.665 201 T HA -0.273 4.068 4.350 -0.015 0.000 0.268 201 T C 1.588 176.378 174.700 0.150 0.000 1.035 201 T CA 1.906 64.139 62.100 0.222 0.000 1.151 201 T CB -0.345 68.661 68.868 0.230 0.000 0.862 201 T HN 0.149 nan 8.240 nan 0.000 0.438 202 K N 0.660 121.132 120.400 0.121 0.000 2.057 202 K HA -0.093 4.218 4.320 -0.015 0.000 0.207 202 K C 2.999 179.624 176.600 0.042 0.000 1.049 202 K CA 1.493 57.816 56.287 0.059 0.000 0.931 202 K CB -0.263 32.256 32.500 0.033 0.000 0.714 202 K HN 0.315 nan 8.250 nan 0.000 0.440 203 R N 1.064 121.583 120.500 0.031 0.000 2.081 203 R HA 0.001 4.332 4.340 -0.015 0.000 0.235 203 R C 2.281 178.624 176.300 0.072 0.000 1.131 203 R CA 1.681 57.788 56.100 0.012 0.000 0.960 203 R CB -1.436 28.815 30.300 -0.081 0.000 0.856 203 R HN 0.361 nan 8.270 nan 0.000 0.436 204 A N 0.452 123.349 122.820 0.128 0.000 1.898 204 A HA 0.092 4.402 4.320 -0.015 0.000 0.216 204 A C 2.382 180.010 177.584 0.073 0.000 1.181 204 A CA 1.507 53.614 52.037 0.117 0.000 0.620 204 A CB -0.379 18.703 19.000 0.138 0.000 0.819 204 A HN 0.470 nan 8.150 nan 0.000 0.442 205 L N -0.379 120.883 121.223 0.065 0.000 2.093 205 L HA 0.006 4.337 4.340 -0.015 0.000 0.208 205 L C 2.671 179.558 176.870 0.029 0.000 1.085 205 L CA 1.909 56.775 54.840 0.042 0.000 0.755 205 L CB -0.628 41.454 42.059 0.039 0.000 0.904 205 L HN 0.339 nan 8.230 nan 0.000 0.435 206 A N -0.495 122.342 122.820 0.027 0.000 1.902 206 A HA -0.118 4.193 4.320 -0.015 0.000 0.217 206 A C 2.448 180.043 177.584 0.018 0.000 1.181 206 A CA 1.666 53.713 52.037 0.018 0.000 0.623 206 A CB -1.133 17.873 19.000 0.011 0.000 0.818 206 A HN 0.526 nan 8.150 nan 0.000 0.443 207 A N -0.346 122.490 122.820 0.027 0.000 1.978 207 A HA 0.156 4.467 4.320 -0.015 0.000 0.220 207 A C 2.365 179.962 177.584 0.022 0.000 1.170 207 A CA 2.021 54.074 52.037 0.027 0.000 0.636 207 A CB -0.739 18.285 19.000 0.040 0.000 0.810 207 A HN 1.057 nan 8.150 nan 0.000 0.448 208 A N -1.146 121.688 122.820 0.023 0.000 2.072 208 A HA 0.137 4.448 4.320 -0.015 0.000 0.216 208 A C 2.082 179.671 177.584 0.009 0.000 1.156 208 A CA 2.021 54.068 52.037 0.017 0.000 0.701 208 A CB -0.409 18.602 19.000 0.019 0.000 0.816 208 A HN 0.777 nan 8.150 nan 0.000 0.458 209 T N -4.457 110.102 114.554 0.008 0.000 2.969 209 T HA 0.343 4.684 4.350 -0.015 0.000 0.258 209 T C 0.864 175.565 174.700 0.002 0.000 0.962 209 T CA 0.072 62.173 62.100 0.002 0.000 0.903 209 T CB -0.208 68.660 68.868 0.001 0.000 1.177 209 T HN 0.144 nan 8.240 nan 0.000 0.511 210 L N 1.257 122.483 121.223 0.005 0.000 2.872 210 L HA 0.597 4.928 4.340 -0.015 0.000 0.245 210 L C 2.443 179.315 176.870 0.004 0.000 1.211 210 L CA -0.033 54.810 54.840 0.005 0.000 1.013 210 L CB -0.071 41.993 42.059 0.008 0.000 1.326 210 L HN 0.304 nan 8.230 nan 0.000 0.525 211 A N 0.303 123.125 122.820 0.003 0.000 1.978 211 A HA -0.139 4.172 4.320 -0.015 0.000 0.220 211 A C 1.945 179.528 177.584 -0.001 0.000 1.170 211 A CA 1.416 53.454 52.037 0.002 0.000 0.636 211 A CB -0.059 18.942 19.000 0.002 0.000 0.810 211 A HN 0.359 nan 8.150 nan 0.000 0.448 212 E N -0.680 119.519 120.200 -0.003 0.000 2.474 212 E HA 0.072 4.413 4.350 -0.015 0.000 0.195 212 E C 1.484 178.082 176.600 -0.004 0.000 1.039 212 E CA -0.181 56.216 56.400 -0.005 0.000 0.881 212 E CB -0.118 29.576 29.700 -0.009 0.000 0.970 212 E HN 0.480 nan 8.360 nan 0.000 0.486 213 L N 1.837 123.061 121.223 0.001 0.000 1.990 213 L HA -0.216 4.115 4.340 -0.015 0.000 0.213 213 L C 2.209 179.081 176.870 0.004 0.000 1.072 213 L CA 2.069 56.912 54.840 0.005 0.000 0.755 213 L CB -0.375 41.690 42.059 0.011 0.000 0.889 213 L HN 0.084 nan 8.230 nan 0.000 0.432 214 E N -0.712 119.489 120.200 0.003 0.000 2.017 214 E HA -0.189 4.152 4.350 -0.015 0.000 0.193 214 E C -0.428 176.169 176.600 -0.005 0.000 0.997 214 E CA 1.635 58.036 56.400 0.001 0.000 0.804 214 E CB -0.829 28.871 29.700 0.000 0.000 0.757 214 E HN 0.415 nan 8.360 nan 0.000 0.448 215 P HA -0.136 nan 4.420 nan 0.000 0.216 215 P C 1.528 178.819 177.300 -0.015 0.000 1.150 215 P CA 0.981 64.074 63.100 -0.011 0.000 0.837 215 P CB -0.016 31.677 31.700 -0.011 0.000 0.786 216 V N -0.068 119.837 119.914 -0.014 0.000 2.358 216 V HA -0.231 3.879 4.120 -0.015 0.000 0.246 216 V C 2.689 178.770 176.094 -0.022 0.000 1.047 216 V CA 1.722 64.010 62.300 -0.020 0.000 1.035 216 V CB -1.261 30.551 31.823 -0.019 0.000 0.658 216 V HN 0.138 nan 8.190 nan 0.000 0.452 217 Q N -0.222 119.571 119.800 -0.012 0.000 2.084 217 Q HA -0.189 4.142 4.340 -0.015 0.000 0.202 217 Q C 2.420 178.408 176.000 -0.021 0.000 0.978 217 Q CA 1.794 57.591 55.803 -0.010 0.000 0.844 217 Q CB -0.395 28.346 28.738 0.005 0.000 0.898 217 Q HN 0.679 nan 8.270 nan 0.000 0.426 218 A N 0.689 123.497 122.820 -0.020 0.000 1.933 218 A HA -0.174 4.137 4.320 -0.015 0.000 0.218 218 A C 1.989 179.555 177.584 -0.031 0.000 1.175 218 A CA 1.127 53.150 52.037 -0.024 0.000 0.628 218 A CB -0.553 18.436 19.000 -0.019 0.000 0.814 218 A HN 0.311 nan 8.150 nan 0.000 0.444 219 I N -0.514 120.037 120.570 -0.033 0.000 2.252 219 I HA -0.241 3.920 4.170 -0.015 0.000 0.245 219 I C 2.479 178.564 176.117 -0.054 0.000 1.102 219 I CA 1.509 62.785 61.300 -0.040 0.000 1.385 219 I CB -0.375 37.602 38.000 -0.039 0.000 1.064 219 I HN 0.410 nan 8.210 nan 0.000 0.414 220 E N 0.897 121.061 120.200 -0.060 0.000 2.077 220 E HA -0.205 4.136 4.350 -0.015 0.000 0.193 220 E C 2.354 178.907 176.600 -0.080 0.000 0.989 220 E CA 1.261 57.611 56.400 -0.083 0.000 0.800 220 E CB -0.194 29.452 29.700 -0.089 0.000 0.746 220 E HN 0.516 nan 8.360 nan 0.000 0.452 221 A N 1.434 124.218 122.820 -0.060 0.000 1.902 221 A HA -0.255 4.056 4.320 -0.015 0.000 0.217 221 A C 2.072 179.621 177.584 -0.059 0.000 1.181 221 A CA 1.625 53.628 52.037 -0.057 0.000 0.623 221 A CB -0.435 18.538 19.000 -0.044 0.000 0.818 221 A HN 0.252 nan 8.150 nan 0.000 0.443 222 E N -0.545 119.624 120.200 -0.051 0.000 2.077 222 E HA -0.111 4.230 4.350 -0.015 0.000 0.193 222 E C 2.080 178.645 176.600 -0.058 0.000 0.989 222 E CA 1.025 57.397 56.400 -0.048 0.000 0.800 222 E CB -0.423 29.253 29.700 -0.039 0.000 0.746 222 E HN 0.505 nan 8.360 nan 0.000 0.452 223 G N 0.476 109.236 108.800 -0.066 0.000 2.421 223 G HA2 -0.338 3.613 3.960 -0.015 0.000 0.216 223 G HA3 -0.338 3.613 3.960 -0.015 0.000 0.216 223 G C 1.547 176.390 174.900 -0.094 0.000 1.171 223 G CA 0.937 45.991 45.100 -0.076 0.000 0.775 223 G HN 0.237 nan 8.290 nan 0.000 0.543 224 Q N -0.054 119.682 119.800 -0.107 0.000 2.084 224 Q HA 0.073 4.404 4.340 -0.015 0.000 0.202 224 Q C 2.577 178.493 176.000 -0.141 0.000 0.978 224 Q CA 0.927 56.650 55.803 -0.133 0.000 0.844 224 Q CB -0.397 28.267 28.738 -0.125 0.000 0.898 224 Q HN 0.517 nan 8.270 nan 0.000 0.426 225 L N -0.600 120.561 121.223 -0.103 0.000 2.043 225 L HA -0.252 4.079 4.340 -0.015 0.000 0.212 225 L C 2.278 179.100 176.870 -0.080 0.000 1.075 225 L CA 1.322 56.110 54.840 -0.087 0.000 0.752 225 L CB -0.625 41.398 42.059 -0.060 0.000 0.891 225 L HN 0.312 nan 8.230 nan 0.000 0.432 226 A N -0.464 122.315 122.820 -0.069 0.000 1.929 226 A HA -0.096 4.215 4.320 -0.015 0.000 0.216 226 A C 2.200 179.750 177.584 -0.056 0.000 1.176 226 A CA 1.057 53.064 52.037 -0.049 0.000 0.628 226 A CB -0.501 18.477 19.000 -0.038 0.000 0.816 226 A HN 0.361 nan 8.150 nan 0.000 0.444 227 L N 0.213 121.380 121.223 -0.094 0.000 2.141 227 L HA -0.124 4.207 4.340 -0.015 0.000 0.209 227 L C 2.594 179.367 176.870 -0.162 0.000 1.094 227 L CA 1.323 56.102 54.840 -0.101 0.000 0.763 227 L CB -0.558 41.429 42.059 -0.119 0.000 0.908 227 L HN 0.447 nan 8.230 nan 0.000 0.437 228 V N -3.175 116.547 119.914 -0.320 0.000 2.720 228 V HA -0.144 3.967 4.120 -0.015 0.000 0.256 228 V C 1.964 178.056 176.094 -0.003 0.000 1.082 228 V CA 1.333 63.331 62.300 -0.503 0.000 1.101 228 V CB -0.574 30.909 31.823 -0.567 0.000 0.693 228 V HN 0.390 nan 8.190 nan 0.000 0.479 229 E N 1.856 122.066 120.200 0.016 0.000 2.481 229 E HA 0.047 4.388 4.350 -0.015 0.000 0.195 229 E C 1.244 177.917 176.600 0.122 0.000 1.047 229 E CA 0.830 57.278 56.400 0.079 0.000 0.867 229 E CB -0.272 29.452 29.700 0.040 0.000 0.858 229 E HN 0.908 nan 8.360 nan 0.000 0.513 230 T N -2.447 112.197 114.554 0.150 0.000 2.882 230 T HA 0.464 4.805 4.350 -0.015 0.000 0.287 230 T C 1.357 176.179 174.700 0.205 0.000 1.014 230 T CA -0.046 62.151 62.100 0.161 0.000 1.049 230 T CB 1.900 70.851 68.868 0.138 0.000 1.001 230 T HN -0.053 nan 8.240 nan 0.000 0.525 231 A N 1.248 124.177 122.820 0.180 0.000 1.933 231 A HA -0.059 4.252 4.320 -0.015 0.000 0.218 231 A C 1.987 179.696 177.584 0.208 0.000 1.175 231 A CA 1.513 53.652 52.037 0.169 0.000 0.628 231 A CB -0.934 18.159 19.000 0.155 0.000 0.814 231 A HN 0.888 nan 8.150 nan 0.000 0.444 232 D N -1.143 119.417 120.400 0.267 0.000 2.144 232 D HA -0.125 4.506 4.640 -0.015 0.000 0.199 232 D C 1.548 178.117 176.300 0.447 0.000 0.984 232 D CA 1.155 55.399 54.000 0.406 0.000 0.834 232 D CB -0.384 40.620 40.800 0.339 0.000 0.955 232 D HN 0.463 nan 8.370 nan 0.000 0.465 233 F N 1.741 121.807 119.950 0.194 0.000 2.075 233 F HA -0.167 4.351 4.527 -0.016 0.000 0.297 233 F C 2.654 178.542 175.800 0.147 0.000 1.113 233 F CA 2.380 60.479 58.000 0.165 0.000 1.218 233 F CB -0.699 38.358 39.000 0.096 0.000 0.984 233 F HN -0.096 nan 8.300 nan 0.000 0.472 234 R N 0.566 121.043 120.500 -0.039 0.000 2.113 234 R HA -0.243 4.088 4.340 -0.015 0.000 0.244 234 R C 2.048 178.268 176.300 -0.133 0.000 1.142 234 R CA 2.123 58.131 56.100 -0.153 0.000 0.953 234 R CB -1.948 28.353 30.300 0.001 0.000 0.860 234 R HN 0.591 nan 8.270 nan 0.000 0.438 235 E N -0.022 120.165 120.200 -0.022 0.000 2.072 235 E HA 0.003 4.344 4.350 -0.015 0.000 0.191 235 E C 2.301 178.852 176.600 -0.082 0.000 0.985 235 E CA 1.584 57.954 56.400 -0.050 0.000 0.801 235 E CB -0.744 28.931 29.700 -0.040 0.000 0.750 235 E HN 0.479 nan 8.360 nan 0.000 0.452 236 G N 0.472 109.294 108.800 0.038 0.000 2.421 236 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.216 236 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.216 236 G C 1.753 176.660 174.900 0.011 0.000 1.171 236 G CA 1.242 46.412 45.100 0.118 0.000 0.775 236 G HN 0.468 nan 8.290 nan 0.000 0.543 237 A N 0.791 123.495 122.820 -0.193 0.000 1.902 237 A HA 0.083 4.394 4.320 -0.015 0.000 0.217 237 A C 2.716 180.277 177.584 -0.038 0.000 1.181 237 A CA 2.902 54.824 52.037 -0.192 0.000 0.623 237 A CB -0.841 17.835 19.000 -0.539 0.000 0.818 237 A HN 0.554 nan 8.150 nan 0.000 0.443 238 R N -0.683 119.767 120.500 -0.084 0.000 2.081 238 R HA 0.153 4.484 4.340 -0.015 0.000 0.235 238 R C 2.572 178.857 176.300 -0.026 0.000 1.131 238 R CA 2.212 58.282 56.100 -0.050 0.000 0.960 238 R CB -1.701 28.562 30.300 -0.063 0.000 0.856 238 R HN 0.924 nan 8.270 nan 0.000 0.436 239 A N -0.024 122.779 122.820 -0.029 0.000 1.902 239 A HA 0.011 4.322 4.320 -0.015 0.000 0.217 239 A C 2.244 179.851 177.584 0.038 0.000 1.181 239 A CA 1.514 53.536 52.037 -0.024 0.000 0.623 239 A CB -0.625 18.330 19.000 -0.076 0.000 0.818 239 A HN 0.670 nan 8.150 nan 0.000 0.443 240 F N 0.501 120.424 119.950 -0.044 0.000 2.095 240 F HA -0.189 4.329 4.527 -0.015 0.000 0.298 240 F C 2.379 178.164 175.800 -0.024 0.000 1.104 240 F CA 2.074 60.063 58.000 -0.019 0.000 1.232 240 F CB -0.313 38.689 39.000 0.002 0.000 0.987 240 F HN 0.122 nan 8.300 nan 0.000 0.475 241 R N 0.181 120.667 120.500 -0.024 0.000 2.083 241 R HA -0.171 4.160 4.340 -0.015 0.000 0.237 241 R C 1.566 177.777 176.300 -0.148 0.000 1.137 241 R CA 1.983 58.019 56.100 -0.107 0.000 0.951 241 R CB -0.370 29.923 30.300 -0.012 0.000 0.851 241 R HN 0.414 nan 8.270 nan 0.000 0.434 242 E N -0.252 119.887 120.200 -0.103 0.000 2.403 242 E HA 0.073 4.414 4.350 -0.015 0.000 0.188 242 E C -0.167 176.371 176.600 -0.103 0.000 1.056 242 E CA 0.131 56.477 56.400 -0.091 0.000 0.892 242 E CB 0.414 30.076 29.700 -0.063 0.000 1.049 242 E HN 0.289 nan 8.360 nan 0.000 0.465 243 R N 1.522 121.931 120.500 -0.152 0.000 2.879 243 R HA -0.253 4.078 4.340 -0.015 0.000 0.241 243 R C -0.059 176.196 176.300 -0.076 0.000 0.845 243 R CA 1.788 57.806 56.100 -0.137 0.000 0.599 243 R CB -2.578 27.633 30.300 -0.149 0.000 1.213 243 R HN 0.568 nan 8.270 nan 0.000 0.510 244 R N -1.627 118.839 120.500 -0.057 0.000 2.846 244 R HA 0.734 5.065 4.340 -0.015 0.000 0.263 244 R C -0.693 175.584 176.300 -0.038 0.000 1.080 244 R CA -0.250 55.823 56.100 -0.045 0.000 0.961 244 R CB 0.760 31.029 30.300 -0.051 0.000 1.231 244 R HN 0.099 nan 8.270 nan 0.000 0.465 245 T N 3.272 117.799 114.554 -0.045 0.000 2.794 245 T HA 0.311 4.652 4.350 -0.015 0.000 0.296 245 T C -2.129 172.493 174.700 -0.129 0.000 0.949 245 T CA -0.927 61.138 62.100 -0.057 0.000 1.101 245 T CB 1.007 69.853 68.868 -0.037 0.000 0.905 245 T HN 0.426 nan 8.240 nan 0.000 0.516 246 P HA 0.218 nan 4.420 nan 0.000 0.274 246 P C -0.490 176.516 177.300 -0.490 0.000 1.237 246 P CA -0.548 62.268 63.100 -0.473 0.000 0.793 246 P CB 0.632 31.797 31.700 -0.891 0.000 0.977 247 N N 1.276 119.698 118.700 -0.464 0.000 2.976 247 N HA 0.273 5.004 4.740 -0.015 0.000 0.255 247 N C -1.084 174.311 175.510 -0.191 0.000 1.312 247 N CA -0.453 52.453 53.050 -0.241 0.000 0.897 247 N CB -0.679 37.733 38.487 -0.125 0.000 1.184 247 N HN 0.121 nan 8.380 nan 0.000 0.497 248 F N 0.605 120.579 119.950 0.041 0.000 2.459 248 F HA 0.334 4.852 4.527 -0.015 0.000 0.346 248 F C 1.984 177.811 175.800 0.046 0.000 1.128 248 F CA -0.067 57.960 58.000 0.045 0.000 1.268 248 F CB 0.705 39.730 39.000 0.042 0.000 1.161 248 F HN 0.406 nan 8.300 nan 0.000 0.583 249 R N 0.852 121.519 120.500 0.279 0.000 2.487 249 R HA 0.452 4.782 4.340 -0.015 0.000 0.272 249 R C 1.249 177.590 176.300 0.069 0.000 0.928 249 R CA 0.443 56.661 56.100 0.197 0.000 1.077 249 R CB -0.651 29.804 30.300 0.258 0.000 1.265 249 R HN 1.336 nan 8.270 nan 0.000 0.537 250 G N 0.945 109.751 108.800 0.010 0.000 2.160 250 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.244 250 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.244 250 G C 0.009 174.661 174.900 -0.413 0.000 1.022 250 G CA 0.466 45.449 45.100 -0.196 0.000 0.741 250 G HN 0.734 nan 8.290 nan 0.000 0.508 251 H N 0.000 119.116 119.070 0.077 0.000 2.539 251 H HA 0.000 4.547 4.556 -0.014 0.000 0.296 251 H CA 0.000 56.087 56.048 0.065 0.000 1.023 251 H CB 0.000 29.797 29.762 0.059 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496