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 2ebc_1_A DATA FIRST_RESID 9 DATA SEQUENCE DKAAVERSKM IDRNLREDGE KAAREVKLLL LGAGESGKST IVKQMKIIHE DATA SEQUENCE AGYSEEECKQ YKAVVYSNTI QSIIAIIRAM GRLKIDFGDS ARADDARQLF DATA SEQUENCE VLAGAAEEGF MTAELAGVIK RLWKDSGVQA CFNRSREYQL NDSAAYYLND DATA SEQUENCE LDRIAQPNYI PTQQDVLRTR VKTTGIVETH FTFKDLHFKM FDVDGQRSEX DATA SEQUENCE XXXIHCFEGV TAIIFCVALS DYDLVLAEDE EMNRMHESMK LFDSICNNKW DATA SEQUENCE FTDTSIILFL NKKDLFEEKI KKSPLTICYP EYAGSNTYEE AAAYIQCQFE DATA SEQUENCE DLNKRKDTKE IYTHFTCATD TKNVQFVFDA VTDVIIKNNL KDCGLF 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.297 176.300 -0.005 0.000 2.045 9 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 9 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 10 K N 1.491 121.888 120.400 -0.004 0.000 2.356 10 K HA 0.266 4.583 4.320 -0.004 0.000 0.195 10 K C 1.561 178.154 176.600 -0.011 0.000 1.037 10 K CA 0.662 56.947 56.287 -0.004 0.000 1.014 10 K CB 0.419 32.920 32.500 0.002 0.000 0.815 10 K HN 0.352 nan 8.250 nan 0.000 0.507 11 A N 1.426 124.235 122.820 -0.019 0.000 1.898 11 A HA 0.037 4.354 4.320 -0.004 0.000 0.214 11 A C 2.330 179.894 177.584 -0.034 0.000 1.183 11 A CA 1.319 53.339 52.037 -0.030 0.000 0.622 11 A CB -0.533 18.444 19.000 -0.040 0.000 0.824 11 A HN 0.243 nan 8.150 nan 0.000 0.444 12 A N -0.091 122.709 122.820 -0.033 0.000 1.894 12 A HA -0.215 4.103 4.320 -0.004 0.000 0.220 12 A C 2.222 179.792 177.584 -0.023 0.000 1.237 12 A CA 2.472 54.491 52.037 -0.030 0.000 0.660 12 A CB -1.302 17.683 19.000 -0.025 0.000 0.835 12 A HN 0.544 nan 8.150 nan 0.000 0.461 13 V N -0.145 119.759 119.914 -0.017 0.000 2.407 13 V HA -0.216 3.901 4.120 -0.004 0.000 0.248 13 V C 2.605 178.690 176.094 -0.014 0.000 1.055 13 V CA 2.164 64.456 62.300 -0.013 0.000 1.049 13 V CB -0.740 31.079 31.823 -0.008 0.000 0.662 13 V HN 0.534 nan 8.190 nan 0.000 0.455 14 E N -0.002 120.189 120.200 -0.017 0.000 2.047 14 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 14 E C 2.424 179.011 176.600 -0.022 0.000 0.987 14 E CA 0.763 57.153 56.400 -0.017 0.000 0.799 14 E CB -0.327 29.363 29.700 -0.017 0.000 0.752 14 E HN 0.444 nan 8.360 nan 0.000 0.449 15 R N 0.385 120.868 120.500 -0.029 0.000 2.153 15 R HA -0.129 4.208 4.340 -0.004 0.000 0.252 15 R C 2.233 178.517 176.300 -0.026 0.000 1.158 15 R CA 1.523 57.604 56.100 -0.032 0.000 0.975 15 R CB -0.214 30.062 30.300 -0.040 0.000 0.871 15 R HN 0.006 nan 8.270 nan 0.000 0.450 16 S N -0.026 115.661 115.700 -0.022 0.000 2.527 16 S HA 0.028 4.495 4.470 -0.004 0.000 0.222 16 S C 1.284 175.875 174.600 -0.016 0.000 0.985 16 S CA 0.514 58.703 58.200 -0.019 0.000 0.921 16 S CB 0.235 63.425 63.200 -0.016 0.000 0.772 16 S HN 0.319 nan 8.310 nan 0.000 0.529 17 K N 0.607 120.998 120.400 -0.016 0.000 2.365 17 K HA 0.091 4.408 4.320 -0.004 0.000 0.199 17 K C 0.319 176.909 176.600 -0.016 0.000 1.045 17 K CA 0.493 56.772 56.287 -0.014 0.000 0.962 17 K CB -0.058 32.435 32.500 -0.012 0.000 0.759 17 K HN 0.297 nan 8.250 nan 0.000 0.469 18 M N 1.070 120.659 119.600 -0.019 0.000 2.238 18 M HA 0.072 4.549 4.480 -0.004 0.000 0.347 18 M C 1.243 177.530 176.300 -0.021 0.000 1.173 18 M CA 0.466 55.753 55.300 -0.022 0.000 1.147 18 M CB 0.551 33.136 32.600 -0.026 0.000 1.547 18 M HN 0.112 nan 8.290 nan 0.000 0.455 19 I N -1.093 119.464 120.570 -0.023 0.000 4.227 19 I HA 0.126 4.293 4.170 -0.004 0.000 0.334 19 I C 1.229 177.329 176.117 -0.028 0.000 1.341 19 I CA -0.105 61.182 61.300 -0.023 0.000 1.123 19 I CB -0.090 37.899 38.000 -0.019 0.000 1.097 19 I HN 0.509 nan 8.210 nan 0.000 0.399 20 D N 2.497 122.877 120.400 -0.034 0.000 2.218 20 D HA -0.238 4.399 4.640 -0.004 0.000 0.204 20 D C 1.852 178.123 176.300 -0.048 0.000 0.976 20 D CA 1.155 55.129 54.000 -0.043 0.000 0.853 20 D CB -0.458 40.311 40.800 -0.052 0.000 0.939 20 D HN 0.436 nan 8.370 nan 0.000 0.481 21 R N 0.198 120.672 120.500 -0.042 0.000 2.159 21 R HA -0.014 4.323 4.340 -0.004 0.000 0.237 21 R C 1.564 177.843 176.300 -0.034 0.000 1.131 21 R CA 1.019 57.095 56.100 -0.039 0.000 0.982 21 R CB -0.390 29.891 30.300 -0.031 0.000 0.868 21 R HN 0.225 nan 8.270 nan 0.000 0.453 22 N N 0.229 118.911 118.700 -0.030 0.000 2.512 22 N HA -0.055 4.683 4.740 -0.004 0.000 0.183 22 N C 1.120 176.613 175.510 -0.027 0.000 1.073 22 N CA 0.699 53.733 53.050 -0.025 0.000 0.911 22 N CB 0.200 38.675 38.487 -0.021 0.000 0.964 22 N HN 0.165 nan 8.380 nan 0.000 0.447 23 L N 0.537 121.739 121.223 -0.034 0.000 2.567 23 L HA 0.139 4.476 4.340 -0.004 0.000 0.225 23 L C 0.320 177.166 176.870 -0.040 0.000 1.119 23 L CA 0.462 55.280 54.840 -0.036 0.000 0.871 23 L CB -0.112 41.922 42.059 -0.040 0.000 1.036 23 L HN 0.013 nan 8.230 nan 0.000 0.459 24 R N 0.269 120.743 120.500 -0.042 0.000 2.349 24 R HA 0.095 4.432 4.340 -0.004 0.000 0.299 24 R C 1.048 177.330 176.300 -0.030 0.000 1.027 24 R CA -0.265 55.810 56.100 -0.041 0.000 0.958 24 R CB 1.324 31.593 30.300 -0.051 0.000 1.047 24 R HN 0.019 nan 8.270 nan 0.000 0.468 25 E N 2.180 122.364 120.200 -0.026 0.000 2.070 25 E HA -0.237 4.110 4.350 -0.004 0.000 0.197 25 E C -0.115 176.475 176.600 -0.017 0.000 1.004 25 E CA 1.370 57.759 56.400 -0.019 0.000 0.805 25 E CB 0.251 29.941 29.700 -0.017 0.000 0.744 25 E HN 0.505 nan 8.360 nan 0.000 0.451 26 D N -0.547 119.841 120.400 -0.019 0.000 3.088 26 D HA 0.120 4.758 4.640 -0.004 0.000 0.310 26 D C 0.496 176.786 176.300 -0.016 0.000 1.351 26 D CA 0.098 54.089 54.000 -0.014 0.000 0.921 26 D CB 0.907 41.702 40.800 -0.009 0.000 1.045 26 D HN 0.314 nan 8.370 nan 0.000 0.504 27 G N 0.633 109.421 108.800 -0.020 0.000 2.403 27 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.216 27 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.216 27 G C 1.297 176.187 174.900 -0.017 0.000 1.154 27 G CA 0.283 45.368 45.100 -0.025 0.000 0.784 27 G HN 0.178 nan 8.290 nan 0.000 0.538 28 E N 0.618 120.812 120.200 -0.010 0.000 2.478 28 E HA -0.009 4.339 4.350 -0.004 0.000 0.198 28 E C 1.594 178.199 176.600 0.007 0.000 1.046 28 E CA 0.546 56.944 56.400 -0.003 0.000 0.870 28 E CB 0.080 29.778 29.700 -0.003 0.000 0.818 28 E HN 0.400 nan 8.360 nan 0.000 0.527 29 K N 0.471 120.875 120.400 0.007 0.000 2.374 29 K HA 0.212 4.529 4.320 -0.004 0.000 0.196 29 K C 0.604 177.216 176.600 0.021 0.000 1.023 29 K CA -0.038 56.261 56.287 0.019 0.000 1.103 29 K CB 0.860 33.370 32.500 0.016 0.000 0.848 29 K HN -0.028 nan 8.250 nan 0.000 0.528 30 A N 1.147 123.969 122.820 0.003 0.000 2.332 30 A HA 0.597 4.914 4.320 -0.004 0.000 0.258 30 A C -0.133 177.450 177.584 -0.001 0.000 1.087 30 A CA -0.425 51.604 52.037 -0.014 0.000 0.802 30 A CB 0.341 19.318 19.000 -0.037 0.000 1.042 30 A HN 0.253 nan 8.150 nan 0.000 0.489 31 A N 1.295 124.068 122.820 -0.078 0.000 2.252 31 A HA 0.566 4.883 4.320 -0.004 0.000 0.309 31 A C 0.312 177.868 177.584 -0.047 0.000 1.285 31 A CA -0.603 51.299 52.037 -0.226 0.000 0.900 31 A CB -0.017 18.362 19.000 -1.034 0.000 1.157 31 A HN 0.817 nan 8.150 nan 0.000 0.536 32 R N 2.678 123.240 120.500 0.105 0.000 2.248 32 R HA 0.286 4.623 4.340 -0.004 0.000 0.328 32 R C -0.496 175.842 176.300 0.064 0.000 1.067 32 R CA 0.408 56.553 56.100 0.075 0.000 0.924 32 R CB 0.086 30.399 30.300 0.022 0.000 1.013 32 R HN 0.755 nan 8.270 nan 0.000 0.454 33 E N 2.853 123.089 120.200 0.060 0.000 2.191 33 E HA 0.332 4.680 4.350 -0.004 0.000 0.278 33 E C -0.995 175.525 176.600 -0.133 0.000 0.972 33 E CA -0.972 55.400 56.400 -0.047 0.000 0.804 33 E CB 2.190 31.814 29.700 -0.127 0.000 1.110 33 E HN 0.252 nan 8.360 nan 0.000 0.394 34 V N 3.350 123.101 119.914 -0.272 0.000 2.444 34 V HA 0.233 4.350 4.120 -0.004 0.000 0.294 34 V C -0.318 175.689 176.094 -0.144 0.000 1.022 34 V CA -0.796 61.323 62.300 -0.301 0.000 0.850 34 V CB 1.694 33.105 31.823 -0.687 0.000 0.992 34 V HN 0.527 nan 8.190 nan 0.000 0.426 35 K N 4.650 125.041 120.400 -0.016 0.000 2.263 35 K HA 0.653 4.971 4.320 -0.004 0.000 0.272 35 K C -1.407 175.273 176.600 0.133 0.000 1.033 35 K CA -0.596 55.758 56.287 0.111 0.000 0.884 35 K CB 1.223 33.807 32.500 0.141 0.000 1.107 35 K HN 0.508 nan 8.250 nan 0.000 0.460 36 L N 5.510 126.856 121.223 0.205 0.000 2.381 36 L HA 0.467 4.805 4.340 -0.004 0.000 0.274 36 L C -1.897 175.054 176.870 0.134 0.000 0.988 36 L CA -0.754 54.188 54.840 0.170 0.000 0.824 36 L CB 1.508 43.721 42.059 0.257 0.000 1.263 36 L HN 0.574 nan 8.230 nan 0.000 0.410 37 L N 5.005 126.223 121.223 -0.009 0.000 2.295 37 L HA 0.623 4.960 4.340 -0.004 0.000 0.285 37 L C -1.080 175.735 176.870 -0.092 0.000 1.035 37 L CA -0.241 54.524 54.840 -0.125 0.000 0.806 37 L CB 1.640 43.528 42.059 -0.284 0.000 1.214 37 L HN 0.684 nan 8.230 nan 0.000 0.426 38 L N 5.669 126.841 121.223 -0.084 0.000 2.343 38 L HA 0.672 5.009 4.340 -0.004 0.000 0.278 38 L C -1.388 175.423 176.870 -0.097 0.000 0.996 38 L CA -0.006 54.785 54.840 -0.082 0.000 0.831 38 L CB 1.053 43.084 42.059 -0.046 0.000 1.232 38 L HN 0.457 nan 8.230 nan 0.000 0.413 39 L N 4.103 125.241 121.223 -0.140 0.000 2.359 39 L HA 1.034 5.372 4.340 -0.004 0.000 0.256 39 L C -0.066 176.524 176.870 -0.467 0.000 1.026 39 L CA -0.714 54.019 54.840 -0.178 0.000 0.828 39 L CB 2.359 44.405 42.059 -0.021 0.000 1.406 39 L HN 0.736 nan 8.230 nan 0.000 0.413 40 G N 0.285 108.772 108.800 -0.521 0.000 2.337 40 G HA2 0.417 4.374 3.960 -0.004 0.000 0.310 40 G HA3 0.417 4.374 3.960 -0.004 0.000 0.310 40 G C -1.303 173.445 174.900 -0.253 0.000 1.534 40 G CA -0.262 44.442 45.100 -0.660 0.000 0.982 40 G HN 0.827 nan 8.290 nan 0.000 0.672 41 A N -0.262 122.464 122.820 -0.158 0.000 2.429 41 A HA 0.705 5.022 4.320 -0.004 0.000 0.242 41 A C 1.430 178.995 177.584 -0.031 0.000 1.088 41 A CA 0.856 52.875 52.037 -0.030 0.000 0.784 41 A CB 0.009 19.024 19.000 0.026 0.000 1.038 41 A HN 2.426 nan 8.150 nan 0.000 0.501 42 G N -0.708 108.093 108.800 0.003 0.000 2.265 42 G HA2 0.369 4.326 3.960 -0.004 0.000 0.240 42 G HA3 0.369 4.326 3.960 -0.004 0.000 0.240 42 G C 0.307 175.208 174.900 0.002 0.000 1.270 42 G CA 0.810 45.914 45.100 0.007 0.000 0.901 42 G HN 1.051 nan 8.290 nan 0.000 0.507 43 E N -0.167 120.031 120.200 -0.002 0.000 3.547 43 E HA -0.289 4.058 4.350 -0.004 0.000 0.309 43 E C 1.793 178.384 176.600 -0.014 0.000 0.855 43 E CA 0.908 57.307 56.400 -0.002 0.000 1.122 43 E CB -1.350 28.355 29.700 0.008 0.000 1.569 43 E HN 0.722 nan 8.360 nan 0.000 0.429 44 S N -1.469 114.212 115.700 -0.032 0.000 2.446 44 S HA 0.228 4.695 4.470 -0.004 0.000 0.225 44 S C 1.558 176.133 174.600 -0.042 0.000 1.016 44 S CA 1.065 59.235 58.200 -0.049 0.000 0.943 44 S CB 1.015 64.156 63.200 -0.098 0.000 0.786 44 S HN 0.873 nan 8.310 nan 0.000 0.508 45 G N 0.851 109.628 108.800 -0.037 0.000 2.200 45 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.145 45 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.145 45 G C 0.617 175.503 174.900 -0.024 0.000 1.021 45 G CA 0.094 45.179 45.100 -0.025 0.000 0.720 45 G HN 0.393 nan 8.290 nan 0.000 0.494 46 K N 0.773 121.150 120.400 -0.038 0.000 2.032 46 K HA -0.162 4.155 4.320 -0.004 0.000 0.218 46 K C 2.563 179.147 176.600 -0.027 0.000 1.054 46 K CA 2.035 58.299 56.287 -0.039 0.000 0.941 46 K CB -0.324 32.147 32.500 -0.049 0.000 0.720 46 K HN 0.278 nan 8.250 nan 0.000 0.449 47 S N 0.256 115.945 115.700 -0.019 0.000 2.399 47 S HA -0.119 4.349 4.470 -0.004 0.000 0.231 47 S C 1.985 176.566 174.600 -0.031 0.000 1.022 47 S CA 1.703 59.895 58.200 -0.013 0.000 0.983 47 S CB -0.319 62.881 63.200 0.001 0.000 0.803 47 S HN 0.383 nan 8.310 nan 0.000 0.480 48 T N 2.829 117.357 114.554 -0.044 0.000 2.737 48 T HA 0.020 4.367 4.350 -0.004 0.000 0.265 48 T C 1.757 176.409 174.700 -0.080 0.000 1.038 48 T CA 0.833 62.891 62.100 -0.069 0.000 1.144 48 T CB -0.294 68.531 68.868 -0.072 0.000 0.866 48 T HN 0.227 nan 8.240 nan 0.000 0.434 49 I N 1.540 122.075 120.570 -0.058 0.000 2.145 49 I HA -0.165 4.002 4.170 -0.004 0.000 0.244 49 I C 2.575 178.611 176.117 -0.136 0.000 1.075 49 I CA 1.134 62.390 61.300 -0.074 0.000 1.332 49 I CB -1.653 36.347 38.000 -0.000 0.000 1.033 49 I HN 0.118 nan 8.210 nan 0.000 0.410 50 V N 0.903 120.760 119.914 -0.095 0.000 2.332 50 V HA -0.295 3.822 4.120 -0.004 0.000 0.248 50 V C 2.575 178.601 176.094 -0.113 0.000 1.055 50 V CA 1.816 64.057 62.300 -0.099 0.000 1.038 50 V CB -0.728 31.072 31.823 -0.039 0.000 0.651 50 V HN 0.419 nan 8.190 nan 0.000 0.450 51 K N -0.487 119.874 120.400 -0.066 0.000 2.057 51 K HA -0.181 4.137 4.320 -0.004 0.000 0.207 51 K C 2.317 178.874 176.600 -0.071 0.000 1.049 51 K CA 1.318 57.604 56.287 -0.003 0.000 0.931 51 K CB -0.256 32.237 32.500 -0.011 0.000 0.714 51 K HN 0.517 nan 8.250 nan 0.000 0.440 52 Q N 0.262 119.964 119.800 -0.164 0.000 2.133 52 Q HA -0.207 4.130 4.340 -0.004 0.000 0.208 52 Q C 2.053 177.793 176.000 -0.434 0.000 0.991 52 Q CA 1.350 56.993 55.803 -0.266 0.000 0.867 52 Q CB -0.348 28.237 28.738 -0.255 0.000 0.911 52 Q HN 0.397 nan 8.270 nan 0.000 0.417 53 M N 0.701 119.987 119.600 -0.524 0.000 2.149 53 M HA -0.134 4.343 4.480 -0.004 0.000 0.261 53 M C 1.877 177.833 176.300 -0.574 0.000 1.064 53 M CA 1.512 56.349 55.300 -0.772 0.000 1.102 53 M CB -0.694 31.263 32.600 -1.070 0.000 1.369 53 M HN 0.151 nan 8.290 nan 0.000 0.408 54 K N 0.260 120.444 120.400 -0.360 0.000 2.076 54 K HA 0.066 4.384 4.320 -0.004 0.000 0.204 54 K C 1.990 178.434 176.600 -0.259 0.000 1.051 54 K CA 0.817 56.937 56.287 -0.279 0.000 0.949 54 K CB -0.068 32.261 32.500 -0.284 0.000 0.726 54 K HN 0.205 nan 8.250 nan 0.000 0.443 55 I N 0.902 121.339 120.570 -0.221 0.000 2.127 55 I HA -0.309 3.858 4.170 -0.004 0.000 0.241 55 I C 2.128 178.100 176.117 -0.242 0.000 1.075 55 I CA 1.514 62.707 61.300 -0.177 0.000 1.334 55 I CB -0.199 37.736 38.000 -0.107 0.000 1.040 55 I HN 0.104 nan 8.210 nan 0.000 0.405 56 I N -0.734 119.593 120.570 -0.404 0.000 2.333 56 I HA -0.241 3.926 4.170 -0.004 0.000 0.246 56 I C 2.038 177.906 176.117 -0.415 0.000 1.106 56 I CA 1.569 62.557 61.300 -0.519 0.000 1.411 56 I CB -0.272 37.205 38.000 -0.870 0.000 1.082 56 I HN 0.225 nan 8.210 nan 0.000 0.420 57 H N -1.354 117.556 119.070 -0.266 0.000 2.855 57 H HA 0.200 4.753 4.556 -0.004 0.000 0.259 57 H C 0.985 176.271 175.328 -0.070 0.000 0.972 57 H CA -0.206 55.741 56.048 -0.169 0.000 1.213 57 H CB 0.861 30.479 29.762 -0.240 0.000 1.451 57 H HN 0.112 nan 8.280 nan 0.000 0.484 58 E N 0.360 120.558 120.200 -0.004 0.000 3.055 58 E HA 0.400 4.747 4.350 -0.004 0.000 0.224 58 E C 0.767 177.334 176.600 -0.054 0.000 0.662 58 E CA -0.077 56.319 56.400 -0.006 0.000 1.557 58 E CB 0.005 29.696 29.700 -0.014 0.000 1.888 58 E HN 0.127 nan 8.360 nan 0.000 0.399 59 A N -0.150 122.626 122.820 -0.075 0.000 2.345 59 A HA 0.484 4.801 4.320 -0.004 0.000 0.225 59 A C 0.907 178.428 177.584 -0.105 0.000 1.243 59 A CA 1.094 53.086 52.037 -0.074 0.000 0.875 59 A CB -0.313 18.654 19.000 -0.056 0.000 0.929 59 A HN 0.594 nan 8.150 nan 0.000 0.502 60 G N -1.191 107.511 108.800 -0.163 0.000 2.482 60 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.214 60 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.214 60 G C -0.611 174.145 174.900 -0.239 0.000 1.271 60 G CA -0.251 44.762 45.100 -0.145 0.000 0.944 60 G HN 0.489 nan 8.290 nan 0.000 0.568 61 Y N 1.747 121.996 120.300 -0.084 0.000 2.426 61 Y HA 0.573 5.121 4.550 -0.005 0.000 0.325 61 Y C 1.023 176.888 175.900 -0.059 0.000 0.989 61 Y CA 0.107 58.161 58.100 -0.077 0.000 1.284 61 Y CB 1.668 40.059 38.460 -0.115 0.000 1.104 61 Y HN 0.978 nan 8.280 nan 0.000 0.481 62 S N 1.097 116.827 115.700 0.050 0.000 2.576 62 S HA -0.014 4.453 4.470 -0.004 0.000 0.272 62 S C 1.256 175.886 174.600 0.049 0.000 1.352 62 S CA -0.296 57.923 58.200 0.031 0.000 1.021 62 S CB 1.041 64.245 63.200 0.007 0.000 0.887 62 S HN 0.877 nan 8.310 nan 0.000 0.542 63 E N 0.282 120.494 120.200 0.019 0.000 2.209 63 E HA -0.215 4.133 4.350 -0.004 0.000 0.196 63 E C 1.812 178.417 176.600 0.008 0.000 0.993 63 E CA 1.466 57.868 56.400 0.003 0.000 0.819 63 E CB -0.008 29.685 29.700 -0.011 0.000 0.745 63 E HN 0.873 nan 8.360 nan 0.000 0.477 64 E N -0.114 120.099 120.200 0.022 0.000 2.251 64 E HA -0.097 4.250 4.350 -0.004 0.000 0.194 64 E C 1.540 178.169 176.600 0.049 0.000 0.964 64 E CA 0.113 56.525 56.400 0.020 0.000 0.868 64 E CB 0.234 29.941 29.700 0.012 0.000 0.828 64 E HN 0.230 nan 8.360 nan 0.000 0.481 65 E N 0.113 120.363 120.200 0.083 0.000 2.130 65 E HA -0.227 4.120 4.350 -0.004 0.000 0.196 65 E C 2.094 178.826 176.600 0.221 0.000 0.998 65 E CA 1.527 58.029 56.400 0.170 0.000 0.806 65 E CB -0.148 29.687 29.700 0.224 0.000 0.738 65 E HN 0.327 nan 8.360 nan 0.000 0.459 66 C N 0.744 120.122 119.300 0.129 0.000 2.435 66 C HA -0.077 4.380 4.460 -0.004 0.000 0.279 66 C C 2.258 177.271 174.990 0.038 0.000 1.321 66 C CA 0.529 59.579 59.018 0.053 0.000 1.752 66 C CB -0.560 27.162 27.740 -0.031 0.000 1.959 66 C HN 0.365 nan 8.230 nan 0.000 0.500 67 K N 0.383 120.787 120.400 0.007 0.000 2.280 67 K HA -0.133 4.185 4.320 -0.004 0.000 0.202 67 K C 2.072 178.660 176.600 -0.020 0.000 1.047 67 K CA 0.888 57.154 56.287 -0.035 0.000 0.942 67 K CB -0.123 32.355 32.500 -0.037 0.000 0.739 67 K HN 0.555 nan 8.250 nan 0.000 0.457 68 Q N -0.598 119.217 119.800 0.024 0.000 2.437 68 Q HA -0.118 4.219 4.340 -0.004 0.000 0.210 68 Q C 0.688 176.585 176.000 -0.171 0.000 0.972 68 Q CA 1.175 56.941 55.803 -0.062 0.000 0.903 68 Q CB 0.125 28.820 28.738 -0.073 0.000 0.967 68 Q HN 0.491 nan 8.270 nan 0.000 0.486 69 Y N -0.155 120.087 120.300 -0.097 0.000 2.524 69 Y HA 0.122 4.669 4.550 -0.005 0.000 0.266 69 Y C 2.009 177.812 175.900 -0.161 0.000 1.180 69 Y CA 0.008 58.041 58.100 -0.112 0.000 1.244 69 Y CB 0.530 38.919 38.460 -0.118 0.000 1.125 69 Y HN -0.041 nan 8.280 nan 0.000 0.524 70 K N 0.127 120.453 120.400 -0.123 0.000 2.166 70 K HA 0.053 4.371 4.320 -0.004 0.000 0.201 70 K C 2.100 178.345 176.600 -0.592 0.000 1.052 70 K CA 0.961 57.078 56.287 -0.283 0.000 0.969 70 K CB 0.021 32.379 32.500 -0.236 0.000 0.761 70 K HN 0.181 nan 8.250 nan 0.000 0.459 71 A N 0.794 123.408 122.820 -0.344 0.000 2.119 71 A HA -0.011 4.306 4.320 -0.004 0.000 0.217 71 A C 1.997 179.509 177.584 -0.120 0.000 1.153 71 A CA 0.874 52.798 52.037 -0.188 0.000 0.692 71 A CB -0.266 18.712 19.000 -0.036 0.000 0.799 71 A HN 0.154 nan 8.150 nan 0.000 0.458 72 V N -0.540 119.289 119.914 -0.140 0.000 2.323 72 V HA -0.201 3.916 4.120 -0.004 0.000 0.244 72 V C 2.551 178.566 176.094 -0.131 0.000 1.041 72 V CA 1.861 64.107 62.300 -0.090 0.000 1.025 72 V CB -0.798 30.999 31.823 -0.043 0.000 0.656 72 V HN 0.360 nan 8.190 nan 0.000 0.451 73 V N -0.475 119.315 119.914 -0.207 0.000 2.278 73 V HA -0.327 3.791 4.120 -0.004 0.000 0.251 73 V C 2.333 178.242 176.094 -0.308 0.000 1.062 73 V CA 2.293 64.354 62.300 -0.397 0.000 1.038 73 V CB -0.933 30.707 31.823 -0.305 0.000 0.646 73 V HN 0.491 nan 8.190 nan 0.000 0.447 74 Y N 0.385 120.556 120.300 -0.215 0.000 2.097 74 Y HA -0.219 4.328 4.550 -0.004 0.000 0.282 74 Y C 3.004 178.780 175.900 -0.207 0.000 1.152 74 Y CA 1.239 59.207 58.100 -0.220 0.000 1.136 74 Y CB -1.579 36.787 38.460 -0.156 0.000 0.975 74 Y HN 0.268 nan 8.280 nan 0.000 0.498 75 S N 0.131 115.833 115.700 0.004 0.000 2.374 75 S HA -0.264 4.203 4.470 -0.004 0.000 0.227 75 S C 1.873 176.443 174.600 -0.049 0.000 1.037 75 S CA 1.942 60.129 58.200 -0.021 0.000 1.024 75 S CB -0.586 62.614 63.200 -0.000 0.000 0.861 75 S HN 0.645 nan 8.310 nan 0.000 0.456 76 N N -0.748 117.901 118.700 -0.085 0.000 2.244 76 N HA -0.061 4.677 4.740 -0.004 0.000 0.183 76 N C 1.568 177.043 175.510 -0.059 0.000 1.016 76 N CA 1.609 54.626 53.050 -0.055 0.000 0.866 76 N CB -0.137 38.318 38.487 -0.053 0.000 0.980 76 N HN 0.403 nan 8.380 nan 0.000 0.430 77 T N 1.035 115.500 114.554 -0.149 0.000 2.851 77 T HA 0.071 4.418 4.350 -0.004 0.000 0.262 77 T C 1.983 176.599 174.700 -0.141 0.000 1.043 77 T CA 0.487 62.497 62.100 -0.150 0.000 1.140 77 T CB 0.016 68.752 68.868 -0.219 0.000 0.872 77 T HN 0.136 nan 8.240 nan 0.000 0.446 78 I N 1.132 121.616 120.570 -0.144 0.000 2.179 78 I HA -0.207 3.961 4.170 -0.004 0.000 0.242 78 I C 2.879 178.939 176.117 -0.094 0.000 1.088 78 I CA 1.267 62.479 61.300 -0.146 0.000 1.357 78 I CB -0.405 37.500 38.000 -0.159 0.000 1.051 78 I HN 0.293 nan 8.210 nan 0.000 0.409 79 Q N 0.791 120.561 119.800 -0.050 0.000 2.096 79 Q HA -0.250 4.087 4.340 -0.004 0.000 0.208 79 Q C 2.282 178.288 176.000 0.011 0.000 0.993 79 Q CA 2.705 58.503 55.803 -0.007 0.000 0.862 79 Q CB 0.034 28.782 28.738 0.017 0.000 0.915 79 Q HN 0.493 nan 8.270 nan 0.000 0.416 80 S N 0.515 116.217 115.700 0.004 0.000 2.355 80 S HA -0.143 4.324 4.470 -0.004 0.000 0.222 80 S C 1.848 176.464 174.600 0.027 0.000 1.031 80 S CA 1.071 59.291 58.200 0.033 0.000 0.993 80 S CB -0.354 62.856 63.200 0.017 0.000 0.859 80 S HN 0.388 nan 8.310 nan 0.000 0.453 81 I N 1.825 122.369 120.570 -0.044 0.000 2.194 81 I HA -0.198 3.970 4.170 -0.004 0.000 0.246 81 I C 1.944 178.052 176.117 -0.015 0.000 1.093 81 I CA 1.321 62.602 61.300 -0.030 0.000 1.355 81 I CB -0.162 37.794 38.000 -0.074 0.000 1.046 81 I HN 0.252 nan 8.210 nan 0.000 0.413 82 I N -0.148 120.391 120.570 -0.053 0.000 2.315 82 I HA -0.252 3.915 4.170 -0.004 0.000 0.248 82 I C 2.545 178.693 176.117 0.053 0.000 1.117 82 I CA 1.098 62.365 61.300 -0.054 0.000 1.404 82 I CB -0.501 37.432 38.000 -0.112 0.000 1.071 82 I HN 0.259 nan 8.210 nan 0.000 0.419 83 A N 1.052 123.914 122.820 0.069 0.000 1.933 83 A HA -0.177 4.140 4.320 -0.004 0.000 0.218 83 A C 2.245 179.841 177.584 0.020 0.000 1.175 83 A CA 1.516 53.606 52.037 0.090 0.000 0.628 83 A CB -0.740 18.358 19.000 0.164 0.000 0.814 83 A HN 0.404 nan 8.150 nan 0.000 0.444 84 I N -0.374 120.248 120.570 0.087 0.000 2.286 84 I HA -0.178 3.989 4.170 -0.004 0.000 0.245 84 I C 2.133 178.252 176.117 0.003 0.000 1.104 84 I CA 0.641 61.980 61.300 0.065 0.000 1.397 84 I CB -0.264 37.886 38.000 0.250 0.000 1.072 84 I HN 0.212 nan 8.210 nan 0.000 0.417 85 I N 0.761 121.375 120.570 0.074 0.000 2.163 85 I HA -0.245 3.922 4.170 -0.004 0.000 0.240 85 I C 2.639 178.804 176.117 0.079 0.000 1.081 85 I CA 1.439 62.810 61.300 0.119 0.000 1.353 85 I CB -1.258 36.865 38.000 0.204 0.000 1.054 85 I HN 0.265 nan 8.210 nan 0.000 0.407 86 R N 0.900 121.460 120.500 0.100 0.000 2.139 86 R HA -0.189 4.149 4.340 -0.004 0.000 0.243 86 R C 2.108 178.361 176.300 -0.079 0.000 1.145 86 R CA 1.730 57.856 56.100 0.042 0.000 0.976 86 R CB -0.054 30.299 30.300 0.088 0.000 0.866 86 R HN 0.370 nan 8.270 nan 0.000 0.449 87 A N -0.042 122.653 122.820 -0.209 0.000 2.072 87 A HA -0.035 4.282 4.320 -0.004 0.000 0.216 87 A C 2.009 179.462 177.584 -0.218 0.000 1.156 87 A CA 0.564 52.394 52.037 -0.345 0.000 0.701 87 A CB -0.199 18.253 19.000 -0.912 0.000 0.816 87 A HN 0.297 nan 8.150 nan 0.000 0.458 88 M N -0.474 119.027 119.600 -0.166 0.000 2.149 88 M HA -0.147 4.330 4.480 -0.004 0.000 0.261 88 M C 2.166 178.386 176.300 -0.134 0.000 1.064 88 M CA 1.633 56.842 55.300 -0.152 0.000 1.102 88 M CB -0.340 32.136 32.600 -0.206 0.000 1.369 88 M HN 0.513 nan 8.290 nan 0.000 0.408 89 G N -0.654 108.083 108.800 -0.105 0.000 2.453 89 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.215 89 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.215 89 G C 1.626 176.490 174.900 -0.060 0.000 1.147 89 G CA 0.043 45.096 45.100 -0.078 0.000 0.802 89 G HN 0.303 nan 8.290 nan 0.000 0.535 90 R N -0.182 120.281 120.500 -0.060 0.000 2.148 90 R HA 0.143 4.481 4.340 -0.004 0.000 0.227 90 R C 1.749 178.030 176.300 -0.032 0.000 1.103 90 R CA 0.563 56.638 56.100 -0.040 0.000 0.983 90 R CB -0.227 30.053 30.300 -0.034 0.000 0.874 90 R HN 0.364 nan 8.270 nan 0.000 0.451 91 L N 0.881 122.078 121.223 -0.043 0.000 2.728 91 L HA 0.154 4.491 4.340 -0.004 0.000 0.238 91 L C -0.296 176.555 176.870 -0.033 0.000 1.143 91 L CA -0.218 54.608 54.840 -0.024 0.000 0.937 91 L CB 0.268 42.321 42.059 -0.011 0.000 1.225 91 L HN -0.031 nan 8.230 nan 0.000 0.507 92 K N 1.746 122.117 120.400 -0.049 0.000 4.405 92 K HA -0.151 4.166 4.320 -0.004 0.000 0.287 92 K C -0.650 175.910 176.600 -0.066 0.000 0.905 92 K CA 0.902 57.156 56.287 -0.056 0.000 0.867 92 K CB -1.650 30.828 32.500 -0.036 0.000 1.652 92 K HN 0.351 nan 8.250 nan 0.000 0.435 93 I N 1.232 121.741 120.570 -0.102 0.000 2.545 93 I HA 0.288 4.456 4.170 -0.004 0.000 0.292 93 I C 0.369 176.369 176.117 -0.195 0.000 1.040 93 I CA -0.874 60.359 61.300 -0.112 0.000 1.068 93 I CB 2.036 39.979 38.000 -0.095 0.000 1.251 93 I HN 0.096 nan 8.210 nan 0.000 0.424 94 D N 3.690 123.995 120.400 -0.159 0.000 2.384 94 D HA 0.428 5.066 4.640 -0.004 0.000 0.250 94 D C -0.530 175.648 176.300 -0.203 0.000 1.029 94 D CA -0.272 53.612 54.000 -0.192 0.000 0.990 94 D CB 1.602 42.367 40.800 -0.059 0.000 1.175 94 D HN 0.028 nan 8.370 nan 0.000 0.532 95 F N 0.218 120.176 119.950 0.013 0.000 2.440 95 F HA 0.240 4.764 4.527 -0.004 0.000 0.323 95 F C 1.829 177.633 175.800 0.006 0.000 1.192 95 F CA -0.132 57.876 58.000 0.013 0.000 1.252 95 F CB 0.466 39.475 39.000 0.015 0.000 1.214 95 F HN 0.389 nan 8.300 nan 0.000 0.578 96 G N 0.171 109.108 108.800 0.229 0.000 2.434 96 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.214 96 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.214 96 G C -0.327 174.630 174.900 0.096 0.000 1.202 96 G CA 0.467 45.636 45.100 0.115 0.000 0.788 96 G HN 0.541 nan 8.290 nan 0.000 0.539 97 D N -0.813 119.639 120.400 0.086 0.000 2.185 97 D HA 0.412 5.049 4.640 -0.004 0.000 0.247 97 D C 1.031 177.359 176.300 0.047 0.000 1.027 97 D CA -0.206 53.821 54.000 0.046 0.000 0.861 97 D CB 1.839 42.642 40.800 0.004 0.000 1.202 97 D HN 0.179 nan 8.370 nan 0.000 0.453 98 S N -0.111 115.614 115.700 0.041 0.000 2.562 98 S HA 0.044 4.511 4.470 -0.004 0.000 0.221 98 S C 1.670 176.262 174.600 -0.014 0.000 0.975 98 S CA 0.232 58.467 58.200 0.058 0.000 0.918 98 S CB -0.111 63.123 63.200 0.057 0.000 0.772 98 S HN 0.478 nan 8.310 nan 0.000 0.531 99 A N 2.007 124.798 122.820 -0.048 0.000 2.121 99 A HA 0.098 4.415 4.320 -0.004 0.000 0.218 99 A C 2.112 179.584 177.584 -0.186 0.000 1.154 99 A CA 0.532 52.516 52.037 -0.089 0.000 0.679 99 A CB -0.368 18.594 19.000 -0.064 0.000 0.795 99 A HN 0.317 nan 8.150 nan 0.000 0.458 100 R N -0.343 119.957 120.500 -0.333 0.000 2.307 100 R HA 0.133 4.471 4.340 -0.004 0.000 0.199 100 R C 1.824 177.640 176.300 -0.806 0.000 1.000 100 R CA 0.879 56.619 56.100 -0.601 0.000 1.023 100 R CB -1.017 28.795 30.300 -0.813 0.000 0.908 100 R HN 0.513 nan 8.270 nan 0.000 0.473 101 A N 0.448 122.936 122.820 -0.553 0.000 2.123 101 A HA -0.034 4.283 4.320 -0.004 0.000 0.214 101 A C 1.150 178.676 177.584 -0.097 0.000 1.152 101 A CA 0.794 52.672 52.037 -0.264 0.000 0.728 101 A CB 0.096 19.100 19.000 0.007 0.000 0.814 101 A HN 0.042 nan 8.150 nan 0.000 0.464 102 D N -0.038 120.298 120.400 -0.106 0.000 2.249 102 D HA -0.047 4.591 4.640 -0.004 0.000 0.205 102 D C 0.953 177.226 176.300 -0.044 0.000 0.962 102 D CA 0.686 54.658 54.000 -0.046 0.000 0.860 102 D CB -0.098 40.677 40.800 -0.042 0.000 0.955 102 D HN 0.278 nan 8.370 nan 0.000 0.505 103 D N 0.443 120.786 120.400 -0.095 0.000 2.137 103 D HA 0.022 4.660 4.640 -0.004 0.000 0.202 103 D C 2.032 178.303 176.300 -0.048 0.000 0.970 103 D CA 0.760 54.712 54.000 -0.081 0.000 0.837 103 D CB -0.004 40.721 40.800 -0.124 0.000 0.981 103 D HN 0.057 nan 8.370 nan 0.000 0.475 104 A N 1.136 123.926 122.820 -0.051 0.000 1.940 104 A HA -0.207 4.110 4.320 -0.004 0.000 0.219 104 A C 2.165 179.876 177.584 0.212 0.000 1.176 104 A CA 1.508 53.600 52.037 0.092 0.000 0.631 104 A CB -0.535 18.584 19.000 0.197 0.000 0.814 104 A HN 0.135 nan 8.150 nan 0.000 0.446 105 R N -1.102 119.490 120.500 0.153 0.000 2.152 105 R HA -0.173 4.164 4.340 -0.004 0.000 0.232 105 R C 2.079 178.475 176.300 0.160 0.000 1.117 105 R CA 1.830 58.036 56.100 0.177 0.000 0.981 105 R CB -0.113 30.241 30.300 0.090 0.000 0.870 105 R HN 0.503 nan 8.270 nan 0.000 0.451 106 Q N 0.385 120.235 119.800 0.084 0.000 2.376 106 Q HA -0.007 4.330 4.340 -0.004 0.000 0.206 106 Q C 1.842 177.864 176.000 0.036 0.000 0.921 106 Q CA 0.482 56.316 55.803 0.052 0.000 0.911 106 Q CB -0.092 28.656 28.738 0.016 0.000 1.032 106 Q HN 0.355 nan 8.270 nan 0.000 0.510 107 L N -0.313 120.910 121.223 0.000 0.000 2.012 107 L HA -0.087 4.250 4.340 -0.004 0.000 0.210 107 L C 1.604 178.399 176.870 -0.125 0.000 1.073 107 L CA 1.927 56.706 54.840 -0.102 0.000 0.748 107 L CB -0.663 41.273 42.059 -0.205 0.000 0.891 107 L HN 0.200 nan 8.230 nan 0.000 0.431 108 F N -1.108 118.859 119.950 0.029 0.000 2.234 108 F HA -0.133 4.391 4.527 -0.005 0.000 0.299 108 F C 2.372 178.193 175.800 0.036 0.000 1.087 108 F CA 1.419 59.439 58.000 0.033 0.000 1.340 108 F CB -0.907 38.111 39.000 0.030 0.000 1.031 108 F HN -0.093 nan 8.300 nan 0.000 0.500 109 V N 0.360 120.385 119.914 0.185 0.000 2.287 109 V HA -0.301 3.817 4.120 -0.004 0.000 0.248 109 V C 2.323 178.469 176.094 0.087 0.000 1.053 109 V CA 1.819 64.185 62.300 0.111 0.000 1.027 109 V CB -0.647 31.223 31.823 0.078 0.000 0.646 109 V HN 0.309 nan 8.190 nan 0.000 0.447 110 L N -0.185 121.093 121.223 0.092 0.000 2.109 110 L HA -0.058 4.280 4.340 -0.004 0.000 0.207 110 L C 2.625 179.614 176.870 0.198 0.000 1.086 110 L CA 1.369 56.291 54.840 0.136 0.000 0.760 110 L CB -0.719 41.446 42.059 0.177 0.000 0.910 110 L HN 0.337 nan 8.230 nan 0.000 0.437 111 A N 0.201 123.112 122.820 0.151 0.000 1.968 111 A HA -0.019 4.298 4.320 -0.004 0.000 0.217 111 A C 2.323 179.981 177.584 0.124 0.000 1.169 111 A CA 1.323 53.454 52.037 0.157 0.000 0.638 111 A CB -0.948 18.079 19.000 0.047 0.000 0.812 111 A HN 0.412 nan 8.150 nan 0.000 0.446 112 G N -1.248 107.618 108.800 0.110 0.000 2.598 112 G HA2 0.201 4.158 3.960 -0.004 0.000 0.215 112 G HA3 0.201 4.158 3.960 -0.004 0.000 0.215 112 G C 1.200 176.130 174.900 0.051 0.000 1.131 112 G CA 1.064 46.219 45.100 0.092 0.000 0.785 112 G HN 0.762 nan 8.290 nan 0.000 0.539 113 A N -0.601 122.236 122.820 0.029 0.000 2.259 113 A HA 0.786 5.104 4.320 -0.004 0.000 0.213 113 A C 1.358 178.903 177.584 -0.065 0.000 1.209 113 A CA 0.846 52.874 52.037 -0.015 0.000 0.910 113 A CB 0.174 19.159 19.000 -0.024 0.000 0.946 113 A HN 0.570 nan 8.150 nan 0.000 0.497 114 A N 0.542 123.313 122.820 -0.081 0.000 2.304 114 A HA 0.493 4.810 4.320 -0.004 0.000 0.271 114 A C 0.894 178.448 177.584 -0.050 0.000 1.091 114 A CA 0.313 52.250 52.037 -0.167 0.000 0.812 114 A CB 0.330 19.146 19.000 -0.306 0.000 1.056 114 A HN 0.501 nan 8.150 nan 0.000 0.489 115 E N 0.116 120.281 120.200 -0.060 0.000 2.276 115 E HA 0.067 4.414 4.350 -0.004 0.000 0.193 115 E C 0.462 177.079 176.600 0.028 0.000 0.983 115 E CA 0.813 57.206 56.400 -0.012 0.000 0.861 115 E CB 0.064 29.749 29.700 -0.025 0.000 0.817 115 E HN 0.791 nan 8.360 nan 0.000 0.485 116 E N -0.151 120.087 120.200 0.062 0.000 2.435 116 E HA 0.358 4.705 4.350 -0.004 0.000 0.272 116 E C -0.385 176.335 176.600 0.199 0.000 1.031 116 E CA -0.818 55.641 56.400 0.098 0.000 0.872 116 E CB 0.610 30.349 29.700 0.066 0.000 1.588 116 E HN 0.057 nan 8.360 nan 0.000 0.460 117 G N 0.850 109.755 108.800 0.175 0.000 2.178 117 G HA2 0.310 4.267 3.960 -0.004 0.000 0.244 117 G HA3 0.310 4.267 3.960 -0.004 0.000 0.244 117 G C -0.524 174.602 174.900 0.377 0.000 1.213 117 G CA 0.721 45.957 45.100 0.227 0.000 0.912 117 G HN 0.454 nan 8.290 nan 0.000 0.474 118 F N 1.018 121.025 119.950 0.095 0.000 2.662 118 F HA 0.835 5.359 4.527 -0.004 0.000 0.312 118 F C -1.137 174.390 175.800 -0.456 0.000 1.113 118 F CA -2.275 55.701 58.000 -0.040 0.000 0.951 118 F CB 2.084 41.059 39.000 -0.042 0.000 1.344 118 F HN 0.460 nan 8.300 nan 0.000 0.462 119 M N 2.770 121.964 119.600 -0.676 0.000 2.326 119 M HA 0.644 5.121 4.480 -0.004 0.000 0.292 119 M C -0.925 175.246 176.300 -0.216 0.000 1.081 119 M CA -0.538 54.339 55.300 -0.707 0.000 0.919 119 M CB 1.952 33.902 32.600 -1.084 0.000 1.634 119 M HN 1.015 nan 8.290 nan 0.000 0.451 120 T N 0.847 115.318 114.554 -0.139 0.000 2.887 120 T HA 0.847 5.194 4.350 -0.004 0.000 0.292 120 T C 0.758 175.411 174.700 -0.078 0.000 1.087 120 T CA -0.315 61.764 62.100 -0.034 0.000 1.009 120 T CB 1.360 70.270 68.868 0.069 0.000 1.203 120 T HN 0.672 nan 8.240 nan 0.000 0.518 121 A N -0.017 122.774 122.820 -0.047 0.000 1.978 121 A HA -0.062 4.256 4.320 -0.004 0.000 0.220 121 A C 2.152 179.709 177.584 -0.046 0.000 1.170 121 A CA 1.974 53.982 52.037 -0.049 0.000 0.636 121 A CB -1.065 17.916 19.000 -0.033 0.000 0.810 121 A HN 1.005 nan 8.150 nan 0.000 0.448 122 E N -0.615 119.568 120.200 -0.028 0.000 2.047 122 E HA -0.182 4.166 4.350 -0.004 0.000 0.191 122 E C 1.921 178.496 176.600 -0.042 0.000 0.987 122 E CA 1.228 57.614 56.400 -0.023 0.000 0.799 122 E CB -0.193 29.507 29.700 -0.001 0.000 0.752 122 E HN 0.445 nan 8.360 nan 0.000 0.449 123 L N 1.194 122.384 121.223 -0.054 0.000 1.989 123 L HA -0.148 4.189 4.340 -0.004 0.000 0.211 123 L C 2.402 179.181 176.870 -0.152 0.000 1.071 123 L CA 2.266 57.035 54.840 -0.117 0.000 0.749 123 L CB -0.877 41.067 42.059 -0.191 0.000 0.890 123 L HN 0.205 nan 8.230 nan 0.000 0.431 124 A N -0.459 122.264 122.820 -0.163 0.000 1.929 124 A HA -0.300 4.017 4.320 -0.004 0.000 0.221 124 A C 2.348 179.876 177.584 -0.093 0.000 1.211 124 A CA 2.298 54.252 52.037 -0.138 0.000 0.657 124 A CB -1.798 17.122 19.000 -0.134 0.000 0.827 124 A HN 0.589 nan 8.150 nan 0.000 0.462 125 G N -1.127 107.631 108.800 -0.071 0.000 2.421 125 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.216 125 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.216 125 G C 1.534 176.404 174.900 -0.050 0.000 1.171 125 G CA 1.191 46.260 45.100 -0.052 0.000 0.775 125 G HN 0.370 nan 8.290 nan 0.000 0.543 126 V N 1.348 121.226 119.914 -0.059 0.000 2.287 126 V HA -0.195 3.922 4.120 -0.004 0.000 0.248 126 V C 2.837 178.898 176.094 -0.055 0.000 1.053 126 V CA 1.794 64.059 62.300 -0.058 0.000 1.027 126 V CB -0.426 31.360 31.823 -0.062 0.000 0.646 126 V HN 0.420 nan 8.190 nan 0.000 0.447 127 I N -0.387 120.139 120.570 -0.072 0.000 2.163 127 I HA -0.292 3.875 4.170 -0.004 0.000 0.243 127 I C 2.559 178.678 176.117 0.003 0.000 1.085 127 I CA 1.767 63.029 61.300 -0.063 0.000 1.347 127 I CB -0.606 37.316 38.000 -0.129 0.000 1.044 127 I HN 0.280 nan 8.210 nan 0.000 0.408 128 K N 0.777 121.176 120.400 -0.001 0.000 2.063 128 K HA -0.180 4.137 4.320 -0.004 0.000 0.208 128 K C 2.259 178.904 176.600 0.076 0.000 1.048 128 K CA 1.464 57.785 56.287 0.058 0.000 0.928 128 K CB -0.284 32.226 32.500 0.017 0.000 0.713 128 K HN 0.380 nan 8.250 nan 0.000 0.442 129 R N 0.680 121.195 120.500 0.024 0.000 2.119 129 R HA 0.030 4.367 4.340 -0.004 0.000 0.222 129 R C 2.409 178.717 176.300 0.014 0.000 1.088 129 R CA 0.600 56.702 56.100 0.004 0.000 0.984 129 R CB -0.265 30.018 30.300 -0.028 0.000 0.884 129 R HN 0.141 nan 8.270 nan 0.000 0.447 130 L N -0.282 120.962 121.223 0.035 0.000 2.046 130 L HA -0.167 4.170 4.340 -0.004 0.000 0.208 130 L C 2.322 179.289 176.870 0.162 0.000 1.077 130 L CA 1.189 56.077 54.840 0.080 0.000 0.747 130 L CB -0.399 41.704 42.059 0.073 0.000 0.896 130 L HN 0.449 nan 8.230 nan 0.000 0.432 131 W N 0.929 122.204 121.300 -0.041 0.000 2.678 131 W HA -0.094 4.563 4.660 -0.005 0.000 0.256 131 W C 1.918 178.407 176.519 -0.049 0.000 1.280 131 W CA 0.487 57.796 57.345 -0.061 0.000 1.345 131 W CB 0.293 29.695 29.460 -0.097 0.000 1.118 131 W HN 0.079 nan 8.180 nan 0.000 0.629 132 K N 0.800 121.174 120.400 -0.043 0.000 2.374 132 K HA -0.021 4.296 4.320 -0.004 0.000 0.196 132 K C -0.215 176.321 176.600 -0.106 0.000 1.023 132 K CA 0.007 56.211 56.287 -0.139 0.000 1.103 132 K CB 0.039 32.506 32.500 -0.054 0.000 0.848 132 K HN -0.017 nan 8.250 nan 0.000 0.528 133 D N -0.845 119.528 120.400 -0.046 0.000 2.253 133 D HA 0.000 4.638 4.640 -0.004 0.000 0.249 133 D C 1.142 177.441 176.300 -0.001 0.000 1.049 133 D CA -0.164 53.840 54.000 0.007 0.000 0.929 133 D CB 1.516 42.365 40.800 0.083 0.000 1.176 133 D HN -0.012 nan 8.370 nan 0.000 0.437 134 S N 1.542 117.253 115.700 0.017 0.000 2.368 134 S HA -0.054 4.413 4.470 -0.004 0.000 0.224 134 S C 1.893 176.503 174.600 0.017 0.000 1.029 134 S CA 0.935 59.136 58.200 0.002 0.000 0.988 134 S CB -0.462 62.741 63.200 0.005 0.000 0.838 134 S HN 0.580 nan 8.310 nan 0.000 0.462 135 G N 0.168 108.998 108.800 0.050 0.000 2.939 135 G HA2 0.236 4.193 3.960 -0.004 0.000 0.210 135 G HA3 0.236 4.193 3.960 -0.004 0.000 0.210 135 G C 1.209 176.138 174.900 0.048 0.000 1.160 135 G CA 0.475 45.595 45.100 0.033 0.000 0.770 135 G HN 0.457 nan 8.290 nan 0.000 0.543 136 V N 0.305 120.277 119.914 0.097 0.000 2.407 136 V HA -0.120 3.997 4.120 -0.004 0.000 0.245 136 V C 2.774 178.936 176.094 0.114 0.000 1.041 136 V CA 1.221 63.601 62.300 0.133 0.000 1.040 136 V CB -0.216 31.719 31.823 0.186 0.000 0.671 136 V HN 0.249 nan 8.190 nan 0.000 0.455 137 Q N 0.212 120.019 119.800 0.012 0.000 2.234 137 Q HA -0.160 4.178 4.340 -0.004 0.000 0.206 137 Q C 2.362 178.422 176.000 0.100 0.000 0.980 137 Q CA 1.813 57.614 55.803 -0.004 0.000 0.869 137 Q CB -0.453 28.207 28.738 -0.130 0.000 0.912 137 Q HN 0.675 nan 8.270 nan 0.000 0.436 138 A N -0.160 122.704 122.820 0.073 0.000 1.930 138 A HA -0.124 4.194 4.320 -0.004 0.000 0.215 138 A C 2.397 180.041 177.584 0.099 0.000 1.176 138 A CA 1.070 53.147 52.037 0.066 0.000 0.632 138 A CB -0.891 18.128 19.000 0.032 0.000 0.819 138 A HN 0.479 nan 8.150 nan 0.000 0.445 139 C N -1.466 117.914 119.300 0.133 0.000 2.457 139 C HA -0.021 4.437 4.460 -0.004 0.000 0.278 139 C C 2.374 177.561 174.990 0.328 0.000 1.309 139 C CA 0.970 60.101 59.018 0.188 0.000 1.735 139 C CB -1.583 26.224 27.740 0.112 0.000 1.992 139 C HN 0.648 nan 8.230 nan 0.000 0.493 140 F N 2.570 122.631 119.950 0.185 0.000 2.126 140 F HA -0.099 4.425 4.527 -0.004 0.000 0.299 140 F C 2.009 177.886 175.800 0.128 0.000 1.096 140 F CA 2.047 60.176 58.000 0.214 0.000 1.255 140 F CB -0.645 38.471 39.000 0.194 0.000 0.997 140 F HN 0.247 nan 8.300 nan 0.000 0.479 141 N N 0.342 119.009 118.700 -0.055 0.000 2.461 141 N HA 0.002 4.739 4.740 -0.004 0.000 0.188 141 N C 0.919 176.335 175.510 -0.157 0.000 1.134 141 N CA 0.432 53.356 53.050 -0.210 0.000 0.878 141 N CB -0.180 38.276 38.487 -0.051 0.000 0.972 141 N HN 0.377 nan 8.380 nan 0.000 0.456 142 R N 0.242 120.707 120.500 -0.058 0.000 2.609 142 R HA 0.143 4.480 4.340 -0.004 0.000 0.326 142 R C 1.344 177.565 176.300 -0.132 0.000 1.090 142 R CA -0.093 55.986 56.100 -0.035 0.000 1.072 142 R CB 0.202 30.544 30.300 0.070 0.000 1.330 142 R HN 0.139 nan 8.270 nan 0.000 0.572 143 S N 0.844 116.335 115.700 -0.348 0.000 2.440 143 S HA -0.254 4.214 4.470 -0.004 0.000 0.238 143 S C 1.795 176.010 174.600 -0.642 0.000 1.010 143 S CA 1.092 58.828 58.200 -0.772 0.000 0.972 143 S CB -0.252 62.619 63.200 -0.549 0.000 0.774 143 S HN 0.497 nan 8.310 nan 0.000 0.501 144 R N 1.560 121.845 120.500 -0.360 0.000 2.285 144 R HA 0.084 4.422 4.340 -0.004 0.000 0.213 144 R C 1.425 177.610 176.300 -0.192 0.000 1.068 144 R CA 1.347 57.291 56.100 -0.260 0.000 1.004 144 R CB -0.520 29.652 30.300 -0.213 0.000 0.873 144 R HN 0.477 nan 8.270 nan 0.000 0.467 145 E N -0.027 120.072 120.200 -0.168 0.000 2.447 145 E HA 0.038 4.385 4.350 -0.004 0.000 0.195 145 E C -0.452 176.215 176.600 0.112 0.000 1.028 145 E CA 0.285 56.685 56.400 -0.000 0.000 0.876 145 E CB 0.217 29.968 29.700 0.085 0.000 0.885 145 E HN 0.515 nan 8.360 nan 0.000 0.500 146 Y N -2.015 118.282 120.300 -0.006 0.000 2.889 146 Y HA 0.576 5.123 4.550 -0.004 0.000 0.317 146 Y C -0.864 175.044 175.900 0.013 0.000 1.414 146 Y CA -1.669 56.437 58.100 0.010 0.000 1.091 146 Y CB 0.617 39.092 38.460 0.025 0.000 1.358 146 Y HN -0.420 nan 8.280 nan 0.000 0.487 147 Q N 1.487 121.413 119.800 0.209 0.000 2.430 147 Q HA 0.506 4.843 4.340 -0.004 0.000 0.245 147 Q C -1.730 174.364 176.000 0.156 0.000 1.021 147 Q CA -0.209 55.662 55.803 0.113 0.000 0.867 147 Q CB 1.277 30.070 28.738 0.092 0.000 1.210 147 Q HN 0.587 nan 8.270 nan 0.000 0.487 148 L N 2.518 123.776 121.223 0.058 0.000 2.362 148 L HA 0.547 4.885 4.340 -0.004 0.000 0.271 148 L C -0.912 176.003 176.870 0.076 0.000 1.002 148 L CA -0.605 54.300 54.840 0.108 0.000 0.818 148 L CB 1.645 43.786 42.059 0.136 0.000 1.298 148 L HN 0.445 nan 8.230 nan 0.000 0.420 149 N N 2.557 121.318 118.700 0.101 0.000 2.353 149 N HA -0.013 4.724 4.740 -0.004 0.000 0.248 149 N C 0.335 175.897 175.510 0.086 0.000 1.240 149 N CA 0.275 53.379 53.050 0.088 0.000 0.862 149 N CB 0.384 38.935 38.487 0.105 0.000 1.086 149 N HN 0.606 nan 8.380 nan 0.000 0.453 150 D N 0.162 120.597 120.400 0.057 0.000 2.178 150 D HA -0.078 4.560 4.640 -0.004 0.000 0.202 150 D C 0.313 176.641 176.300 0.046 0.000 0.974 150 D CA 1.142 55.169 54.000 0.045 0.000 0.841 150 D CB 0.053 40.862 40.800 0.015 0.000 0.953 150 D HN 0.389 nan 8.370 nan 0.000 0.478 151 S N 0.491 116.208 115.700 0.030 0.000 2.634 151 S HA 0.229 4.696 4.470 -0.004 0.000 0.221 151 S C 1.749 176.374 174.600 0.040 0.000 0.952 151 S CA -0.063 58.118 58.200 -0.032 0.000 0.930 151 S CB 0.614 63.723 63.200 -0.151 0.000 0.780 151 S HN 0.252 nan 8.310 nan 0.000 0.498 152 A N 1.978 124.852 122.820 0.091 0.000 1.877 152 A HA 0.043 4.361 4.320 -0.004 0.000 0.216 152 A C 2.311 179.813 177.584 -0.138 0.000 1.186 152 A CA 1.687 53.746 52.037 0.036 0.000 0.620 152 A CB -0.947 18.121 19.000 0.113 0.000 0.822 152 A HN 0.562 nan 8.150 nan 0.000 0.443 153 A N -1.882 120.931 122.820 -0.011 0.000 1.898 153 A HA 0.019 4.337 4.320 -0.004 0.000 0.214 153 A C 2.024 179.581 177.584 -0.044 0.000 1.183 153 A CA 1.403 53.412 52.037 -0.046 0.000 0.622 153 A CB -0.901 18.239 19.000 0.233 0.000 0.824 153 A HN 0.677 nan 8.150 nan 0.000 0.444 154 Y N -0.444 119.787 120.300 -0.115 0.000 2.038 154 Y HA -0.395 4.153 4.550 -0.004 0.000 0.266 154 Y C 2.167 177.951 175.900 -0.195 0.000 1.220 154 Y CA 2.733 60.712 58.100 -0.201 0.000 1.107 154 Y CB -0.521 37.734 38.460 -0.341 0.000 0.932 154 Y HN 0.405 nan 8.280 nan 0.000 0.500 155 Y N -1.079 119.133 120.300 -0.147 0.000 2.314 155 Y HA -0.051 4.496 4.550 -0.004 0.000 0.294 155 Y C 2.314 177.998 175.900 -0.360 0.000 1.119 155 Y CA 1.115 59.076 58.100 -0.231 0.000 1.179 155 Y CB -0.612 37.793 38.460 -0.092 0.000 1.025 155 Y HN 0.113 nan 8.280 nan 0.000 0.541 156 L N -0.279 120.719 121.223 -0.376 0.000 2.109 156 L HA -0.178 4.160 4.340 -0.004 0.000 0.207 156 L C 1.774 178.329 176.870 -0.525 0.000 1.086 156 L CA 0.909 55.312 54.840 -0.729 0.000 0.760 156 L CB -0.411 40.661 42.059 -1.645 0.000 0.910 156 L HN 0.180 nan 8.230 nan 0.000 0.437 157 N N -0.483 118.071 118.700 -0.243 0.000 2.381 157 N HA -0.144 4.593 4.740 -0.004 0.000 0.182 157 N C 0.728 176.191 175.510 -0.079 0.000 1.025 157 N CA 1.006 54.072 53.050 0.026 0.000 0.888 157 N CB -0.098 38.450 38.487 0.103 0.000 0.965 157 N HN 0.255 nan 8.380 nan 0.000 0.438 158 D N 0.519 120.807 120.400 -0.186 0.000 2.491 158 D HA 0.102 4.739 4.640 -0.004 0.000 0.228 158 D C 1.537 177.743 176.300 -0.155 0.000 1.183 158 D CA -0.200 53.694 54.000 -0.177 0.000 0.827 158 D CB 0.321 40.955 40.800 -0.278 0.000 0.989 158 D HN 0.165 nan 8.370 nan 0.000 0.494 159 L N 0.135 121.268 121.223 -0.149 0.000 2.083 159 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 159 L C 1.873 178.657 176.870 -0.145 0.000 1.083 159 L CA 1.487 56.229 54.840 -0.163 0.000 0.752 159 L CB 0.023 41.986 42.059 -0.160 0.000 0.899 159 L HN 0.024 nan 8.230 nan 0.000 0.433 160 D N -0.147 120.193 120.400 -0.099 0.000 2.133 160 D HA -0.307 4.330 4.640 -0.004 0.000 0.192 160 D C 2.297 178.548 176.300 -0.082 0.000 1.001 160 D CA 1.761 55.715 54.000 -0.078 0.000 0.844 160 D CB 0.009 40.781 40.800 -0.047 0.000 0.944 160 D HN 0.165 nan 8.370 nan 0.000 0.447 161 R N -0.073 120.376 120.500 -0.084 0.000 2.066 161 R HA -0.072 4.265 4.340 -0.004 0.000 0.232 161 R C 2.468 178.674 176.300 -0.157 0.000 1.131 161 R CA 1.363 57.428 56.100 -0.058 0.000 0.955 161 R CB -0.396 29.892 30.300 -0.019 0.000 0.851 161 R HN 0.277 nan 8.270 nan 0.000 0.432 162 I N 1.010 121.357 120.570 -0.372 0.000 2.454 162 I HA -0.203 3.964 4.170 -0.004 0.000 0.254 162 I C 2.311 178.122 176.117 -0.510 0.000 1.156 162 I CA 1.262 62.047 61.300 -0.859 0.000 1.433 162 I CB -0.185 37.458 38.000 -0.596 0.000 1.082 162 I HN 0.321 nan 8.210 nan 0.000 0.432 163 A N -0.627 122.037 122.820 -0.261 0.000 2.123 163 A HA 0.022 4.339 4.320 -0.004 0.000 0.214 163 A C 1.240 178.778 177.584 -0.076 0.000 1.152 163 A CA 0.198 52.128 52.037 -0.177 0.000 0.728 163 A CB -0.094 18.808 19.000 -0.162 0.000 0.814 163 A HN 0.242 nan 8.150 nan 0.000 0.464 164 Q N -0.295 119.489 119.800 -0.027 0.000 2.432 164 Q HA 0.087 4.424 4.340 -0.004 0.000 0.264 164 Q C -1.747 174.305 176.000 0.086 0.000 1.035 164 Q CA -1.262 54.562 55.803 0.034 0.000 0.908 164 Q CB 0.007 28.781 28.738 0.060 0.000 1.280 164 Q HN 0.112 nan 8.270 nan 0.000 0.455 165 P HA 0.028 nan 4.420 nan 0.000 0.231 165 P C 0.214 177.574 177.300 0.099 0.000 1.168 165 P CA 1.131 64.275 63.100 0.072 0.000 0.779 165 P CB 0.427 32.153 31.700 0.043 0.000 0.844 166 N N -2.916 115.848 118.700 0.106 0.000 2.171 166 N HA 0.034 4.771 4.740 -0.004 0.000 0.212 166 N C -0.381 175.191 175.510 0.104 0.000 1.184 166 N CA -0.476 52.626 53.050 0.087 0.000 0.888 166 N CB 0.012 38.532 38.487 0.054 0.000 1.038 166 N HN -0.065 nan 8.380 nan 0.000 0.517 167 Y N 2.428 122.751 120.300 0.038 0.000 2.714 167 Y HA -0.230 4.317 4.550 -0.005 0.000 0.403 167 Y C -0.687 175.230 175.900 0.029 0.000 1.080 167 Y CA 0.504 58.630 58.100 0.043 0.000 1.550 167 Y CB -0.319 38.187 38.460 0.076 0.000 1.030 167 Y HN 0.051 nan 8.280 nan 0.000 0.503 168 I N 9.473 129.711 120.570 -0.553 0.000 2.447 168 I HA 0.288 4.455 4.170 -0.004 0.000 0.287 168 I C -2.258 173.446 176.117 -0.688 0.000 1.023 168 I CA -2.284 58.682 61.300 -0.556 0.000 1.083 168 I CB 1.776 39.647 38.000 -0.215 0.000 1.245 168 I HN 0.445 nan 8.210 nan 0.000 0.434 169 P HA -0.017 nan 4.420 nan 0.000 0.261 169 P C 0.073 177.300 177.300 -0.121 0.000 1.173 169 P CA 0.034 62.953 63.100 -0.302 0.000 0.760 169 P CB 0.178 31.772 31.700 -0.177 0.000 0.783 170 T N 0.150 114.699 114.554 -0.008 0.000 2.856 170 T HA 0.019 4.366 4.350 -0.004 0.000 0.306 170 T C 1.300 175.966 174.700 -0.057 0.000 1.062 170 T CA -0.245 61.851 62.100 -0.007 0.000 1.083 170 T CB 0.419 69.310 68.868 0.038 0.000 0.984 170 T HN 0.403 nan 8.240 nan 0.000 0.542 171 Q N 0.323 120.077 119.800 -0.076 0.000 2.082 171 Q HA -0.306 4.032 4.340 -0.004 0.000 0.211 171 Q C 2.351 178.257 176.000 -0.158 0.000 1.002 171 Q CA 2.408 58.131 55.803 -0.133 0.000 0.868 171 Q CB -0.295 28.394 28.738 -0.081 0.000 0.931 171 Q HN 0.865 nan 8.270 nan 0.000 0.414 172 Q N 0.836 120.583 119.800 -0.089 0.000 2.124 172 Q HA -0.187 4.150 4.340 -0.004 0.000 0.202 172 Q C 1.301 177.223 176.000 -0.130 0.000 0.977 172 Q CA 1.843 57.575 55.803 -0.119 0.000 0.850 172 Q CB -0.145 28.571 28.738 -0.036 0.000 0.901 172 Q HN 0.327 nan 8.270 nan 0.000 0.429 173 D N -0.869 119.562 120.400 0.051 0.000 2.116 173 D HA -0.156 4.481 4.640 -0.004 0.000 0.193 173 D C 1.847 178.175 176.300 0.046 0.000 0.998 173 D CA 1.666 55.786 54.000 0.200 0.000 0.836 173 D CB -0.281 40.675 40.800 0.261 0.000 0.951 173 D HN 0.195 nan 8.370 nan 0.000 0.449 174 V N 0.789 120.602 119.914 -0.168 0.000 2.427 174 V HA -0.182 3.936 4.120 -0.004 0.000 0.248 174 V C 2.617 178.485 176.094 -0.376 0.000 1.051 174 V CA 1.013 63.063 62.300 -0.416 0.000 1.048 174 V CB -0.377 30.946 31.823 -0.833 0.000 0.666 174 V HN 0.177 nan 8.190 nan 0.000 0.456 175 L N -0.851 120.177 121.223 -0.324 0.000 2.056 175 L HA -0.106 4.231 4.340 -0.004 0.000 0.207 175 L C 2.872 179.605 176.870 -0.228 0.000 1.078 175 L CA 1.161 55.840 54.840 -0.270 0.000 0.749 175 L CB -0.556 41.357 42.059 -0.244 0.000 0.901 175 L HN 0.201 nan 8.230 nan 0.000 0.433 176 R N -0.326 120.004 120.500 -0.284 0.000 2.083 176 R HA -0.122 4.215 4.340 -0.004 0.000 0.237 176 R C 0.825 177.081 176.300 -0.073 0.000 1.137 176 R CA 0.992 56.892 56.100 -0.334 0.000 0.951 176 R CB -1.232 28.631 30.300 -0.729 0.000 0.851 176 R HN 0.271 nan 8.270 nan 0.000 0.434 177 T N 1.434 116.045 114.554 0.095 0.000 1.417 177 T HA -0.225 4.122 4.350 -0.004 0.000 0.662 177 T C -0.379 174.353 174.700 0.054 0.000 0.963 177 T CA 0.484 62.620 62.100 0.059 0.000 3.514 177 T CB -0.475 68.479 68.868 0.143 0.000 1.992 177 T HN 0.223 nan 8.240 nan 0.000 0.362 178 R N 4.295 124.855 120.500 0.099 0.000 2.265 178 R HA 0.694 5.031 4.340 -0.004 0.000 0.328 178 R C -1.186 175.154 176.300 0.068 0.000 0.969 178 R CA -0.676 55.465 56.100 0.069 0.000 0.832 178 R CB 1.181 31.525 30.300 0.075 0.000 1.139 178 R HN 0.362 nan 8.270 nan 0.000 0.457 179 V N 4.716 124.665 119.914 0.059 0.000 2.735 179 V HA 0.412 4.529 4.120 -0.004 0.000 0.310 179 V C -0.644 175.475 176.094 0.042 0.000 1.061 179 V CA -1.063 61.272 62.300 0.057 0.000 0.913 179 V CB 2.092 33.965 31.823 0.083 0.000 1.005 179 V HN 0.728 nan 8.190 nan 0.000 0.428 180 K N 2.971 123.391 120.400 0.035 0.000 2.273 180 K HA 0.457 4.774 4.320 -0.004 0.000 0.287 180 K C -0.115 176.505 176.600 0.033 0.000 1.089 180 K CA -0.046 56.260 56.287 0.032 0.000 0.909 180 K CB 0.467 32.984 32.500 0.029 0.000 1.123 180 K HN 0.854 nan 8.250 nan 0.000 0.473 181 T N 0.950 115.526 114.554 0.036 0.000 2.855 181 T HA 0.520 4.868 4.350 -0.004 0.000 0.281 181 T C 0.033 174.758 174.700 0.042 0.000 1.007 181 T CA -0.841 61.283 62.100 0.039 0.000 1.009 181 T CB 1.477 70.369 68.868 0.041 0.000 0.983 181 T HN 0.608 nan 8.240 nan 0.000 0.455 182 T N -0.927 113.655 114.554 0.046 0.000 2.930 182 T HA 0.797 5.144 4.350 -0.004 0.000 0.290 182 T C 0.898 175.637 174.700 0.065 0.000 1.052 182 T CA -0.146 61.986 62.100 0.052 0.000 1.017 182 T CB 1.077 69.973 68.868 0.047 0.000 1.137 182 T HN 1.713 nan 8.240 nan 0.000 0.511 183 G N 0.764 109.609 108.800 0.076 0.000 2.578 183 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.284 183 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.284 183 G C -0.475 174.497 174.900 0.120 0.000 1.283 183 G CA 0.141 45.298 45.100 0.096 0.000 0.944 183 G HN 1.077 nan 8.290 nan 0.000 0.558 184 I N 0.943 121.603 120.570 0.150 0.000 2.418 184 I HA 0.553 4.720 4.170 -0.004 0.000 0.287 184 I C 0.684 176.927 176.117 0.211 0.000 1.008 184 I CA -0.665 60.767 61.300 0.219 0.000 1.104 184 I CB 1.330 39.525 38.000 0.325 0.000 1.264 184 I HN 0.792 nan 8.210 nan 0.000 0.438 185 V N 3.656 123.676 119.914 0.178 0.000 3.105 185 V HA 0.708 4.826 4.120 -0.004 0.000 0.311 185 V C -0.989 175.132 176.094 0.044 0.000 1.282 185 V CA -0.309 62.056 62.300 0.108 0.000 1.065 185 V CB 2.420 34.275 31.823 0.053 0.000 1.136 185 V HN 0.855 nan 8.190 nan 0.000 0.469 186 E N 0.276 120.434 120.200 -0.071 0.000 2.616 186 E HA 0.225 4.573 4.350 -0.004 0.000 0.347 186 E C -1.600 174.896 176.600 -0.173 0.000 1.058 186 E CA -0.139 56.122 56.400 -0.232 0.000 0.668 186 E CB 0.750 30.033 29.700 -0.696 0.000 1.401 186 E HN 0.938 nan 8.360 nan 0.000 0.400 187 T N 2.919 117.421 114.554 -0.087 0.000 2.949 187 T HA 0.346 4.694 4.350 -0.004 0.000 0.300 187 T C -0.764 174.067 174.700 0.218 0.000 0.988 187 T CA -0.437 61.671 62.100 0.014 0.000 0.993 187 T CB 0.786 69.669 68.868 0.025 0.000 0.984 187 T HN 0.272 nan 8.240 nan 0.000 0.442 188 H N 2.948 122.048 119.070 0.049 0.000 2.527 188 H HA 0.571 5.125 4.556 -0.004 0.000 0.321 188 H C -0.496 174.944 175.328 0.187 0.000 1.087 188 H CA -0.742 55.343 56.048 0.061 0.000 1.337 188 H CB 0.855 30.631 29.762 0.023 0.000 1.440 188 H HN 0.608 nan 8.280 nan 0.000 0.490 189 F N -0.237 119.803 119.950 0.151 0.000 2.631 189 F HA 0.464 4.989 4.527 -0.004 0.000 0.308 189 F C -1.295 174.581 175.800 0.127 0.000 1.097 189 F CA -0.911 57.150 58.000 0.101 0.000 0.952 189 F CB 1.537 40.560 39.000 0.039 0.000 1.307 189 F HN 0.179 nan 8.300 nan 0.000 0.450 190 T N 3.688 118.361 114.554 0.199 0.000 2.792 190 T HA 0.617 4.964 4.350 -0.004 0.000 0.280 190 T C -1.983 172.854 174.700 0.229 0.000 0.990 190 T CA -0.283 61.868 62.100 0.085 0.000 0.960 190 T CB 0.946 69.764 68.868 -0.084 0.000 0.939 190 T HN 0.609 nan 8.240 nan 0.000 0.439 191 F N 3.592 123.573 119.950 0.052 0.000 2.689 191 F HA 0.386 4.910 4.527 -0.005 0.000 0.332 191 F C -0.155 175.698 175.800 0.089 0.000 1.209 191 F CA -1.426 56.562 58.000 -0.020 0.000 1.028 191 F CB 0.838 39.641 39.000 -0.329 0.000 1.291 191 F HN 0.638 nan 8.300 nan 0.000 0.500 192 K N 4.316 124.460 120.400 -0.427 0.000 3.096 192 K HA -0.253 4.065 4.320 -0.004 0.000 0.266 192 K C 0.044 176.536 176.600 -0.180 0.000 1.043 192 K CA 1.077 57.134 56.287 -0.383 0.000 0.758 192 K CB -1.163 30.982 32.500 -0.592 0.000 1.260 192 K HN 0.811 nan 8.250 nan 0.000 0.481 193 D N -0.775 119.557 120.400 -0.113 0.000 3.039 193 D HA -0.196 4.441 4.640 -0.004 0.000 0.222 193 D C -0.512 175.732 176.300 -0.094 0.000 1.179 193 D CA 1.522 55.466 54.000 -0.093 0.000 0.880 193 D CB -0.489 40.277 40.800 -0.057 0.000 1.115 193 D HN 0.480 nan 8.370 nan 0.000 0.416 194 L N -0.146 121.009 121.223 -0.114 0.000 2.360 194 L HA 0.380 4.717 4.340 -0.004 0.000 0.271 194 L C 0.926 177.652 176.870 -0.239 0.000 1.057 194 L CA -0.732 53.999 54.840 -0.181 0.000 0.803 194 L CB 1.435 43.294 42.059 -0.332 0.000 1.207 194 L HN 0.041 nan 8.230 nan 0.000 0.445 195 H N 2.434 121.328 119.070 -0.294 0.000 2.410 195 H HA 0.250 4.804 4.556 -0.005 0.000 0.232 195 H C -0.881 174.243 175.328 -0.339 0.000 1.535 195 H CA -0.402 55.509 56.048 -0.227 0.000 1.310 195 H CB 0.259 29.916 29.762 -0.175 0.000 1.518 195 H HN 0.305 nan 8.280 nan 0.000 0.545 196 F N 2.026 121.751 119.950 -0.376 0.000 2.504 196 F HA 0.069 4.593 4.527 -0.004 0.000 0.369 196 F C 0.680 176.216 175.800 -0.441 0.000 1.082 196 F CA 0.089 57.783 58.000 -0.510 0.000 1.216 196 F CB 0.595 38.891 39.000 -1.174 0.000 1.108 196 F HN 0.047 nan 8.300 nan 0.000 0.554 197 K N 5.023 125.347 120.400 -0.126 0.000 2.389 197 K HA 0.369 4.686 4.320 -0.004 0.000 0.261 197 K C -0.598 175.978 176.600 -0.040 0.000 1.014 197 K CA -0.260 55.950 56.287 -0.128 0.000 0.920 197 K CB 1.258 33.699 32.500 -0.099 0.000 1.149 197 K HN 0.582 nan 8.250 nan 0.000 0.444 198 M N 4.294 123.829 119.600 -0.107 0.000 2.167 198 M HA 0.462 4.940 4.480 -0.004 0.000 0.333 198 M C -1.396 174.751 176.300 -0.254 0.000 1.030 198 M CA -0.683 54.606 55.300 -0.018 0.000 0.963 198 M CB 0.576 33.278 32.600 0.171 0.000 1.589 198 M HN 0.426 nan 8.290 nan 0.000 0.431 199 F N 3.094 123.049 119.950 0.009 0.000 2.325 199 F HA 0.259 4.784 4.527 -0.003 0.000 0.369 199 F C 0.151 175.897 175.800 -0.090 0.000 1.095 199 F CA -0.858 57.114 58.000 -0.046 0.000 1.082 199 F CB 0.623 39.493 39.000 -0.218 0.000 1.289 199 F HN 0.472 nan 8.300 nan 0.000 0.462 200 D N 3.660 124.115 120.400 0.091 0.000 2.342 200 D HA 0.129 4.766 4.640 -0.004 0.000 0.260 200 D C -0.642 175.711 176.300 0.088 0.000 1.278 200 D CA 0.285 54.319 54.000 0.058 0.000 0.910 200 D CB 0.849 41.670 40.800 0.035 0.000 1.079 200 D HN 0.151 nan 8.370 nan 0.000 0.496 201 V N 4.956 124.905 119.914 0.058 0.000 2.333 201 V HA 0.145 4.262 4.120 -0.004 0.000 0.274 201 V C 0.358 176.496 176.094 0.072 0.000 1.028 201 V CA -0.556 61.799 62.300 0.093 0.000 0.851 201 V CB 1.499 33.372 31.823 0.082 0.000 1.000 201 V HN 0.414 nan 8.190 nan 0.000 0.456 202 D N 4.362 124.814 120.400 0.086 0.000 3.123 202 D HA 0.369 5.007 4.640 -0.004 0.000 0.305 202 D C 0.594 176.941 176.300 0.078 0.000 1.373 202 D CA 0.243 54.283 54.000 0.067 0.000 0.889 202 D CB 1.286 42.123 40.800 0.061 0.000 1.070 202 D HN 0.667 nan 8.370 nan 0.000 0.494 203 G N 0.192 109.048 108.800 0.094 0.000 3.414 203 G HA2 0.192 4.150 3.960 -0.004 0.000 0.189 203 G HA3 0.192 4.150 3.960 -0.004 0.000 0.189 203 G C 0.781 175.735 174.900 0.091 0.000 1.329 203 G CA 0.086 45.243 45.100 0.095 0.000 0.851 203 G HN 0.110 nan 8.290 nan 0.000 0.671 204 Q N -1.938 117.923 119.800 0.102 0.000 2.380 204 Q HA 0.339 4.676 4.340 -0.004 0.000 0.181 204 Q C 0.233 176.300 176.000 0.112 0.000 0.657 204 Q CA 0.113 55.972 55.803 0.094 0.000 0.819 204 Q CB 0.576 29.362 28.738 0.079 0.000 1.184 204 Q HN 0.421 nan 8.270 nan 0.000 0.535 205 R N 0.403 120.972 120.500 0.115 0.000 1.789 205 R HA -0.017 4.321 4.340 -0.004 0.000 0.387 205 R C -1.063 175.283 176.300 0.077 0.000 1.046 205 R CA 0.966 57.128 56.100 0.103 0.000 0.544 205 R CB -1.772 28.592 30.300 0.106 0.000 2.100 205 R HN 0.839 nan 8.270 nan 0.000 0.473 206 S N -0.316 115.425 115.700 0.068 0.000 5.985 206 S HA -0.033 4.434 4.470 -0.004 0.000 0.169 206 S C 0.116 174.752 174.600 0.060 0.000 1.358 206 S CA -0.185 58.054 58.200 0.064 0.000 1.266 206 S CB -0.127 63.104 63.200 0.051 0.000 1.406 206 S HN 0.439 nan 8.310 nan 0.000 0.437 213 H N -1.360 117.796 119.070 0.143 0.000 3.144 213 H HA 0.005 4.558 4.556 -0.005 0.000 0.174 213 H C 0.136 175.361 175.328 -0.172 0.000 1.077 213 H CA -0.831 55.206 56.048 -0.019 0.000 1.255 213 H CB -1.953 27.803 29.762 -0.009 0.000 1.848 213 H HN 1.754 nan 8.280 nan 0.000 0.318 214 C N -0.259 118.934 119.300 -0.177 0.000 0.168 214 C HA 0.069 4.526 4.460 -0.004 0.000 0.017 214 C C 1.330 176.040 174.990 -0.467 0.000 0.171 214 C CA 2.315 61.034 59.018 -0.497 0.000 0.499 214 C CB -2.364 25.147 27.740 -0.381 0.000 3.212 214 C HN 1.949 nan 8.230 nan 0.000 1.118 215 F N -2.647 117.174 119.950 -0.215 0.000 2.185 215 F HA 0.062 4.585 4.527 -0.005 0.000 0.318 215 F C 1.022 176.734 175.800 -0.147 0.000 0.859 215 F CA 1.309 59.182 58.000 -0.212 0.000 0.912 215 F CB -2.168 36.644 39.000 -0.312 0.000 4.133 215 F HN 1.745 nan 8.300 nan 0.000 0.137 216 E N 0.882 121.102 120.200 0.033 0.000 4.586 216 E HA -0.197 4.150 4.350 -0.004 0.000 0.271 216 E C 1.282 177.901 176.600 0.033 0.000 0.767 216 E CA 2.824 59.194 56.400 -0.049 0.000 1.491 216 E CB -2.015 27.601 29.700 -0.139 0.000 1.758 216 E HN 1.740 nan 8.360 nan 0.000 0.398 217 G N 0.176 109.019 108.800 0.071 0.000 2.777 217 G HA2 0.273 4.230 3.960 -0.004 0.000 0.211 217 G HA3 0.273 4.230 3.960 -0.004 0.000 0.211 217 G C 0.374 175.334 174.900 0.100 0.000 1.149 217 G CA 0.390 45.536 45.100 0.076 0.000 0.785 217 G HN 0.240 nan 8.290 nan 0.000 0.536 218 V N 2.065 122.065 119.914 0.144 0.000 2.405 218 V HA 0.125 4.242 4.120 -0.004 0.000 0.264 218 V C 1.499 177.654 176.094 0.102 0.000 1.048 218 V CA 0.240 62.620 62.300 0.135 0.000 0.966 218 V CB 0.784 32.724 31.823 0.194 0.000 1.015 218 V HN 0.252 nan 8.190 nan 0.000 0.477 219 T N 3.651 118.244 114.554 0.065 0.000 2.732 219 T HA 0.127 4.474 4.350 -0.004 0.000 0.261 219 T C 0.663 175.385 174.700 0.037 0.000 1.040 219 T CA 1.319 63.445 62.100 0.042 0.000 1.145 219 T CB 0.137 69.009 68.868 0.006 0.000 0.866 219 T HN 0.804 nan 8.240 nan 0.000 0.427 220 A N 0.200 123.038 122.820 0.029 0.000 2.455 220 A HA 0.710 5.028 4.320 -0.004 0.000 0.300 220 A C -1.122 176.443 177.584 -0.031 0.000 1.040 220 A CA -0.760 51.286 52.037 0.015 0.000 0.697 220 A CB 1.116 20.141 19.000 0.041 0.000 1.265 220 A HN 0.338 nan 8.150 nan 0.000 0.407 221 I N 2.049 122.569 120.570 -0.083 0.000 2.385 221 I HA 0.357 4.525 4.170 -0.004 0.000 0.294 221 I C -0.591 175.500 176.117 -0.043 0.000 0.988 221 I CA -0.328 60.906 61.300 -0.109 0.000 1.265 221 I CB 1.483 39.357 38.000 -0.210 0.000 1.388 221 I HN 0.491 nan 8.210 nan 0.000 0.480 222 I N 6.265 126.785 120.570 -0.083 0.000 2.330 222 I HA 0.236 4.403 4.170 -0.004 0.000 0.289 222 I C -0.695 175.362 176.117 -0.100 0.000 1.001 222 I CA -0.364 60.819 61.300 -0.195 0.000 1.193 222 I CB 1.016 38.743 38.000 -0.456 0.000 1.345 222 I HN 0.380 nan 8.210 nan 0.000 0.461 223 F N 6.558 126.437 119.950 -0.120 0.000 2.391 223 F HA 0.380 4.905 4.527 -0.003 0.000 0.359 223 F C 0.141 175.907 175.800 -0.056 0.000 1.122 223 F CA -0.389 57.606 58.000 -0.008 0.000 1.120 223 F CB 0.543 39.670 39.000 0.212 0.000 1.142 223 F HN 0.401 nan 8.300 nan 0.000 0.483 224 C N 5.990 125.075 119.300 -0.359 0.000 2.347 224 C HA 0.612 5.069 4.460 -0.004 0.000 0.353 224 C C -0.080 174.774 174.990 -0.227 0.000 1.273 224 C CA -0.997 57.901 59.018 -0.200 0.000 1.861 224 C CB 0.018 27.682 27.740 -0.126 0.000 2.420 224 C HN 0.524 nan 8.230 nan 0.000 0.542 225 V N 3.433 123.280 119.914 -0.111 0.000 2.487 225 V HA 0.569 4.686 4.120 -0.004 0.000 0.298 225 V C 0.433 176.473 176.094 -0.090 0.000 1.028 225 V CA -0.339 61.895 62.300 -0.110 0.000 0.860 225 V CB 1.645 33.313 31.823 -0.258 0.000 0.991 225 V HN 1.015 nan 8.190 nan 0.000 0.427 226 A N 5.299 128.095 122.820 -0.040 0.000 2.544 226 A HA 0.444 4.761 4.320 -0.004 0.000 0.301 226 A C 1.161 178.749 177.584 0.005 0.000 1.368 226 A CA -0.192 51.837 52.037 -0.013 0.000 1.045 226 A CB -0.210 18.795 19.000 0.008 0.000 1.129 226 A HN 0.933 nan 8.150 nan 0.000 0.540 227 L N 2.607 123.807 121.223 -0.038 0.000 2.051 227 L HA -0.276 4.061 4.340 -0.004 0.000 0.214 227 L C 2.857 179.876 176.870 0.249 0.000 1.076 227 L CA 2.048 56.849 54.840 -0.064 0.000 0.758 227 L CB -0.451 41.405 42.059 -0.338 0.000 0.890 227 L HN 0.871 nan 8.230 nan 0.000 0.433 228 S N -1.573 114.289 115.700 0.269 0.000 2.528 228 S HA -0.172 4.295 4.470 -0.004 0.000 0.244 228 S C 1.261 175.918 174.600 0.096 0.000 0.982 228 S CA 1.270 59.630 58.200 0.267 0.000 0.953 228 S CB -0.397 62.899 63.200 0.160 0.000 0.754 228 S HN 0.381 nan 8.310 nan 0.000 0.529 229 D N 0.737 121.192 120.400 0.092 0.000 2.340 229 D HA 0.117 4.755 4.640 -0.004 0.000 0.220 229 D C 1.375 177.662 176.300 -0.021 0.000 1.039 229 D CA 0.273 54.275 54.000 0.003 0.000 0.866 229 D CB -0.310 40.504 40.800 0.022 0.000 0.913 229 D HN 0.775 nan 8.370 nan 0.000 0.523 230 Y N 1.256 121.569 120.300 0.022 0.000 2.151 230 Y HA -0.193 4.354 4.550 -0.005 0.000 0.284 230 Y C 1.147 177.004 175.900 -0.071 0.000 1.166 230 Y CA 1.458 59.541 58.100 -0.027 0.000 1.163 230 Y CB -0.802 37.705 38.460 0.079 0.000 0.974 230 Y HN -0.113 nan 8.280 nan 0.000 0.511 231 D N 0.496 120.529 120.400 -0.612 0.000 2.460 231 D HA 0.199 4.836 4.640 -0.004 0.000 0.229 231 D C -0.105 176.040 176.300 -0.259 0.000 1.170 231 D CA -0.035 53.708 54.000 -0.428 0.000 0.827 231 D CB -0.631 39.805 40.800 -0.606 0.000 0.973 231 D HN 0.533 nan 8.370 nan 0.000 0.496 232 L N -1.679 119.428 121.223 -0.193 0.000 2.192 232 L HA 0.772 5.110 4.340 -0.004 0.000 0.250 232 L C -0.816 176.003 176.870 -0.086 0.000 1.114 232 L CA -1.461 53.300 54.840 -0.131 0.000 1.065 232 L CB 1.726 43.710 42.059 -0.126 0.000 1.609 232 L HN -0.202 nan 8.230 nan 0.000 0.495 233 V N 1.076 120.958 119.914 -0.054 0.000 3.625 233 V HA 0.132 4.249 4.120 -0.004 0.000 0.234 233 V C -1.326 174.763 176.094 -0.009 0.000 1.619 233 V CA -0.679 61.604 62.300 -0.027 0.000 0.966 233 V CB 1.034 32.839 31.823 -0.031 0.000 1.056 233 V HN 0.626 nan 8.190 nan 0.000 0.505 234 L N 1.756 122.984 121.223 0.007 0.000 2.732 234 L HA 0.940 5.278 4.340 -0.004 0.000 0.246 234 L C 0.669 177.555 176.870 0.027 0.000 1.407 234 L CA -0.327 54.522 54.840 0.015 0.000 0.861 234 L CB 0.067 42.136 42.059 0.018 0.000 1.161 234 L HN 2.183 nan 8.230 nan 0.000 0.510 235 A N 2.057 124.894 122.820 0.029 0.000 2.519 235 A HA 0.011 4.328 4.320 -0.004 0.000 0.297 235 A C 0.712 178.318 177.584 0.037 0.000 1.472 235 A CA 1.466 53.524 52.037 0.036 0.000 0.739 235 A CB -1.745 17.279 19.000 0.041 0.000 1.096 235 A HN 1.761 nan 8.150 nan 0.000 0.414 236 E N -0.749 119.472 120.200 0.036 0.000 2.606 236 E HA 0.011 4.359 4.350 -0.004 0.000 0.351 236 E C -0.655 175.966 176.600 0.036 0.000 1.025 236 E CA 0.770 57.191 56.400 0.036 0.000 1.121 236 E CB -2.530 27.192 29.700 0.036 0.000 1.155 236 E HN 1.635 nan 8.360 nan 0.000 0.442 237 D N 1.706 122.126 120.400 0.033 0.000 3.719 237 D HA -0.093 4.544 4.640 -0.004 0.000 0.073 237 D C 1.030 177.348 176.300 0.030 0.000 0.961 237 D CA 2.085 56.104 54.000 0.032 0.000 0.547 237 D CB -0.127 40.693 40.800 0.032 0.000 0.865 237 D HN 0.796 nan 8.370 nan 0.000 0.378 238 E N 0.414 120.631 120.200 0.028 0.000 3.048 238 E HA -0.236 4.111 4.350 -0.004 0.000 0.143 238 E C -0.638 175.977 176.600 0.025 0.000 0.629 238 E CA 0.411 56.827 56.400 0.027 0.000 2.841 238 E CB -0.804 28.913 29.700 0.028 0.000 2.235 238 E HN 1.303 nan 8.360 nan 0.000 0.764 239 E N 1.353 121.566 120.200 0.021 0.000 6.375 239 E HA 0.085 4.433 4.350 -0.004 0.000 0.538 239 E C -0.624 175.994 176.600 0.029 0.000 0.683 239 E CA 0.892 57.306 56.400 0.023 0.000 2.827 239 E CB -0.968 28.743 29.700 0.018 0.000 0.815 239 E HN 0.924 nan 8.360 nan 0.000 0.262 240 M N 2.105 121.727 119.600 0.036 0.000 4.185 240 M HA -0.133 4.344 4.480 -0.004 0.000 0.157 240 M C -1.843 174.486 176.300 0.049 0.000 1.511 240 M CA 0.956 56.291 55.300 0.058 0.000 1.104 240 M CB -0.158 32.475 32.600 0.056 0.000 1.327 240 M HN 0.685 nan 8.290 nan 0.000 0.190 241 N N 3.249 121.997 118.700 0.079 0.000 2.446 241 N HA 0.468 5.206 4.740 -0.004 0.000 0.265 241 N C 0.492 175.977 175.510 -0.041 0.000 0.975 241 N CA -0.490 52.549 53.050 -0.019 0.000 0.928 241 N CB 0.935 39.355 38.487 -0.111 0.000 1.160 241 N HN 0.634 nan 8.380 nan 0.000 0.495 242 R N 2.526 122.996 120.500 -0.050 0.000 2.117 242 R HA -0.180 4.157 4.340 -0.004 0.000 0.243 242 R C 1.486 177.785 176.300 -0.001 0.000 1.143 242 R CA 1.230 57.324 56.100 -0.010 0.000 0.968 242 R CB -0.389 29.905 30.300 -0.009 0.000 0.863 242 R HN 0.599 nan 8.270 nan 0.000 0.444 243 M N -0.165 119.378 119.600 -0.095 0.000 2.200 243 M HA -0.103 4.375 4.480 -0.004 0.000 0.265 243 M C 1.703 178.008 176.300 0.008 0.000 1.066 243 M CA 1.701 56.977 55.300 -0.039 0.000 1.127 243 M CB -0.134 32.408 32.600 -0.097 0.000 1.379 243 M HN 0.207 nan 8.290 nan 0.000 0.420 244 H N -0.646 118.429 119.070 0.008 0.000 2.387 244 H HA -0.090 4.464 4.556 -0.004 0.000 0.299 244 H C 1.780 177.130 175.328 0.037 0.000 1.090 244 H CA 1.131 57.180 56.048 0.001 0.000 1.332 244 H CB 0.065 29.820 29.762 -0.010 0.000 1.386 244 H HN 0.366 nan 8.280 nan 0.000 0.516 245 E N 0.375 120.684 120.200 0.182 0.000 2.106 245 E HA -0.142 4.206 4.350 -0.004 0.000 0.192 245 E C 2.384 179.105 176.600 0.201 0.000 0.984 245 E CA 0.636 57.131 56.400 0.158 0.000 0.806 245 E CB -0.317 29.459 29.700 0.127 0.000 0.750 245 E HN 0.252 nan 8.360 nan 0.000 0.458 246 S N 0.390 116.232 115.700 0.237 0.000 2.370 246 S HA -0.142 4.325 4.470 -0.004 0.000 0.226 246 S C 2.015 176.861 174.600 0.410 0.000 1.033 246 S CA 1.238 59.669 58.200 0.385 0.000 1.011 246 S CB -0.106 63.341 63.200 0.411 0.000 0.852 246 S HN 0.183 nan 8.310 nan 0.000 0.457 247 M N 0.842 120.536 119.600 0.157 0.000 2.202 247 M HA -0.122 4.355 4.480 -0.004 0.000 0.262 247 M C 2.301 178.623 176.300 0.038 0.000 1.063 247 M CA 1.657 56.865 55.300 -0.153 0.000 1.097 247 M CB -0.292 32.144 32.600 -0.273 0.000 1.382 247 M HN 0.305 nan 8.290 nan 0.000 0.413 248 K N 0.555 121.020 120.400 0.108 0.000 2.242 248 K HA -0.063 4.255 4.320 -0.004 0.000 0.200 248 K C 1.894 178.566 176.600 0.120 0.000 1.050 248 K CA 0.446 56.785 56.287 0.087 0.000 0.981 248 K CB -0.000 32.549 32.500 0.082 0.000 0.795 248 K HN 0.179 nan 8.250 nan 0.000 0.477 249 L N 1.230 122.577 121.223 0.206 0.000 2.127 249 L HA -0.086 4.251 4.340 -0.004 0.000 0.211 249 L C 1.906 178.898 176.870 0.204 0.000 1.089 249 L CA 1.541 56.543 54.840 0.271 0.000 0.757 249 L CB -0.544 41.763 42.059 0.415 0.000 0.899 249 L HN 0.258 nan 8.230 nan 0.000 0.434 250 F N -0.208 119.677 119.950 -0.108 0.000 2.234 250 F HA -0.110 4.415 4.527 -0.003 0.000 0.296 250 F C 2.275 177.932 175.800 -0.239 0.000 1.089 250 F CA 1.525 59.204 58.000 -0.535 0.000 1.343 250 F CB -0.298 38.331 39.000 -0.617 0.000 1.040 250 F HN 0.211 nan 8.300 nan 0.000 0.498 251 D N -0.372 120.005 120.400 -0.038 0.000 2.092 251 D HA -0.229 4.408 4.640 -0.004 0.000 0.193 251 D C 2.401 178.621 176.300 -0.133 0.000 0.994 251 D CA 1.716 55.659 54.000 -0.094 0.000 0.828 251 D CB -0.454 40.331 40.800 -0.025 0.000 0.963 251 D HN 0.310 nan 8.370 nan 0.000 0.450 252 S N -0.852 114.812 115.700 -0.062 0.000 2.387 252 S HA -0.136 4.332 4.470 -0.004 0.000 0.230 252 S C 2.015 176.599 174.600 -0.027 0.000 1.035 252 S CA 0.892 59.069 58.200 -0.037 0.000 1.014 252 S CB -0.186 63.028 63.200 0.022 0.000 0.836 252 S HN 0.213 nan 8.310 nan 0.000 0.466 253 I N 1.046 121.585 120.570 -0.052 0.000 2.193 253 I HA -0.075 4.092 4.170 -0.004 0.000 0.240 253 I C 2.824 178.881 176.117 -0.099 0.000 1.084 253 I CA 0.686 61.992 61.300 0.010 0.000 1.365 253 I CB -2.001 35.994 38.000 -0.008 0.000 1.064 253 I HN 0.460 nan 8.210 nan 0.000 0.410 254 C N 1.938 120.964 119.300 -0.456 0.000 2.403 254 C HA -0.150 4.307 4.460 -0.004 0.000 0.277 254 C C 1.952 176.833 174.990 -0.182 0.000 1.248 254 C CA 1.072 59.811 59.018 -0.465 0.000 1.762 254 C CB -1.224 26.027 27.740 -0.815 0.000 2.014 254 C HN 0.476 nan 8.230 nan 0.000 0.486 255 N N 1.250 119.854 118.700 -0.160 0.000 2.321 255 N HA 0.125 4.863 4.740 -0.004 0.000 0.242 255 N C -0.438 175.004 175.510 -0.113 0.000 1.141 255 N CA 0.068 53.049 53.050 -0.115 0.000 0.864 255 N CB -0.384 38.032 38.487 -0.119 0.000 1.100 255 N HN 0.632 nan 8.380 nan 0.000 0.510 256 N N 0.900 119.555 118.700 -0.076 0.000 2.458 256 N HA 0.120 4.857 4.740 -0.004 0.000 0.271 256 N C 0.789 176.123 175.510 -0.293 0.000 1.210 256 N CA -0.146 52.769 53.050 -0.226 0.000 0.978 256 N CB 1.545 39.912 38.487 -0.200 0.000 1.206 256 N HN -0.153 nan 8.380 nan 0.000 0.536 257 K N 0.873 120.932 120.400 -0.568 0.000 2.314 257 K HA 0.072 4.390 4.320 -0.004 0.000 0.198 257 K C 0.905 177.311 176.600 -0.324 0.000 1.045 257 K CA 0.324 56.358 56.287 -0.422 0.000 0.988 257 K CB 0.082 32.298 32.500 -0.474 0.000 0.783 257 K HN 0.591 nan 8.250 nan 0.000 0.484 258 W N 0.031 121.136 121.300 -0.326 0.000 3.077 258 W HA 0.022 4.680 4.660 -0.004 0.000 0.245 258 W C 0.369 176.726 176.519 -0.270 0.000 1.316 258 W CA 0.064 57.185 57.345 -0.374 0.000 1.537 258 W CB -0.306 28.857 29.460 -0.495 0.000 1.131 258 W HN -0.041 nan 8.180 nan 0.000 0.695 259 F N -0.650 119.389 119.950 0.149 0.000 2.735 259 F HA 0.169 4.694 4.527 -0.003 0.000 0.308 259 F C 1.797 177.626 175.800 0.048 0.000 1.112 259 F CA -0.596 57.460 58.000 0.095 0.000 1.235 259 F CB -0.914 38.119 39.000 0.056 0.000 1.027 259 F HN -0.339 nan 8.300 nan 0.000 0.528 260 T N -0.521 114.136 114.554 0.171 0.000 2.759 260 T HA -0.161 4.187 4.350 -0.004 0.000 0.269 260 T C 1.409 176.173 174.700 0.106 0.000 1.042 260 T CA 1.887 64.046 62.100 0.098 0.000 1.140 260 T CB -0.016 68.889 68.868 0.062 0.000 0.864 260 T HN 0.256 nan 8.240 nan 0.000 0.455 261 D N 0.392 120.870 120.400 0.130 0.000 2.407 261 D HA 0.071 4.709 4.640 -0.004 0.000 0.208 261 D C 0.163 176.536 176.300 0.121 0.000 1.083 261 D CA 0.190 54.256 54.000 0.111 0.000 0.844 261 D CB 0.354 41.209 40.800 0.093 0.000 0.967 261 D HN 0.283 nan 8.370 nan 0.000 0.506 262 T N 1.373 116.021 114.554 0.157 0.000 2.829 262 T HA 0.029 4.376 4.350 -0.004 0.000 0.293 262 T C 0.601 175.365 174.700 0.106 0.000 0.970 262 T CA 0.153 62.326 62.100 0.123 0.000 1.168 262 T CB 0.992 69.933 68.868 0.121 0.000 0.911 262 T HN -0.191 nan 8.240 nan 0.000 0.535 263 S N 3.414 119.177 115.700 0.105 0.000 2.629 263 S HA 0.071 4.538 4.470 -0.004 0.000 0.302 263 S C 0.511 175.195 174.600 0.139 0.000 1.244 263 S CA -0.203 58.090 58.200 0.154 0.000 1.098 263 S CB -0.398 62.851 63.200 0.082 0.000 0.858 263 S HN 0.455 nan 8.310 nan 0.000 0.502 264 I N 5.790 126.483 120.570 0.205 0.000 2.306 264 I HA 0.306 4.473 4.170 -0.004 0.000 0.288 264 I C -0.393 175.886 176.117 0.270 0.000 1.036 264 I CA -0.378 61.015 61.300 0.155 0.000 1.221 264 I CB 0.768 38.811 38.000 0.072 0.000 1.385 264 I HN 0.438 nan 8.210 nan 0.000 0.472 265 I N 7.045 127.742 120.570 0.212 0.000 2.336 265 I HA 0.225 4.393 4.170 -0.004 0.000 0.292 265 I C -0.377 175.861 176.117 0.203 0.000 0.991 265 I CA -0.541 60.896 61.300 0.229 0.000 1.227 265 I CB 1.519 39.595 38.000 0.126 0.000 1.366 265 I HN 0.362 nan 8.210 nan 0.000 0.466 266 L N 7.744 129.114 121.223 0.246 0.000 2.265 266 L HA 0.495 4.832 4.340 -0.004 0.000 0.289 266 L C -1.190 175.844 176.870 0.273 0.000 1.033 266 L CA 0.031 54.971 54.840 0.167 0.000 0.814 266 L CB 0.323 42.367 42.059 -0.025 0.000 1.203 266 L HN 0.231 nan 8.230 nan 0.000 0.423 267 F N 6.148 126.085 119.950 -0.021 0.000 2.361 267 F HA 0.385 4.909 4.527 -0.004 0.000 0.364 267 F C -0.075 175.596 175.800 -0.216 0.000 1.120 267 F CA -1.037 56.919 58.000 -0.073 0.000 1.102 267 F CB 0.902 39.884 39.000 -0.031 0.000 1.183 267 F HN 0.242 nan 8.300 nan 0.000 0.476 268 L N 4.564 125.643 121.223 -0.241 0.000 2.302 268 L HA 0.260 4.597 4.340 -0.004 0.000 0.285 268 L C 0.220 176.929 176.870 -0.268 0.000 1.090 268 L CA -0.251 54.325 54.840 -0.441 0.000 0.866 268 L CB 0.144 41.651 42.059 -0.921 0.000 1.244 268 L HN 0.487 nan 8.230 nan 0.000 0.435 269 N N 2.527 121.145 118.700 -0.136 0.000 2.502 269 N HA 0.322 5.060 4.740 -0.004 0.000 0.280 269 N C -0.413 175.094 175.510 -0.004 0.000 1.223 269 N CA -0.577 52.444 53.050 -0.048 0.000 0.966 269 N CB 0.803 39.282 38.487 -0.013 0.000 1.203 269 N HN 0.332 nan 8.380 nan 0.000 0.565 270 K N -0.564 119.853 120.400 0.029 0.000 3.150 270 K HA -0.230 4.088 4.320 -0.004 0.000 0.267 270 K C 0.352 177.048 176.600 0.159 0.000 1.028 270 K CA 0.825 57.156 56.287 0.072 0.000 0.753 270 K CB -1.420 31.120 32.500 0.067 0.000 1.288 270 K HN 0.716 nan 8.250 nan 0.000 0.473 271 K N 0.475 120.987 120.400 0.187 0.000 2.155 271 K HA -0.170 4.147 4.320 -0.004 0.000 0.203 271 K C 1.530 178.338 176.600 0.347 0.000 1.052 271 K CA 1.609 58.099 56.287 0.338 0.000 0.948 271 K CB -0.108 32.621 32.500 0.382 0.000 0.728 271 K HN 0.363 nan 8.250 nan 0.000 0.448 272 D N 2.357 122.870 120.400 0.188 0.000 2.170 272 D HA -0.254 4.384 4.640 -0.004 0.000 0.193 272 D C 1.842 178.231 176.300 0.148 0.000 1.004 272 D CA 1.556 55.633 54.000 0.128 0.000 0.860 272 D CB -0.319 40.517 40.800 0.059 0.000 0.931 272 D HN 0.435 nan 8.370 nan 0.000 0.448 273 L N -1.569 119.760 121.223 0.177 0.000 2.354 273 L HA 0.093 4.431 4.340 -0.004 0.000 0.212 273 L C 2.536 179.536 176.870 0.217 0.000 1.091 273 L CA 0.032 54.966 54.840 0.157 0.000 0.828 273 L CB -0.398 41.734 42.059 0.121 0.000 0.973 273 L HN -0.082 nan 8.230 nan 0.000 0.461 274 F N 1.501 121.550 119.950 0.165 0.000 2.134 274 F HA -0.224 4.300 4.527 -0.004 0.000 0.299 274 F C 2.499 178.441 175.800 0.237 0.000 1.097 274 F CA 1.705 59.838 58.000 0.222 0.000 1.264 274 F CB -0.038 39.086 39.000 0.207 0.000 1.001 274 F HN 0.051 nan 8.300 nan 0.000 0.479 275 E N -0.149 120.226 120.200 0.292 0.000 2.118 275 E HA -0.220 4.127 4.350 -0.004 0.000 0.195 275 E C 1.989 178.612 176.600 0.038 0.000 0.992 275 E CA 1.435 57.951 56.400 0.192 0.000 0.804 275 E CB -0.042 29.729 29.700 0.118 0.000 0.741 275 E HN 0.476 nan 8.360 nan 0.000 0.458 276 E N 0.006 120.233 120.200 0.044 0.000 2.230 276 E HA -0.084 4.263 4.350 -0.004 0.000 0.192 276 E C 1.767 178.363 176.600 -0.007 0.000 0.987 276 E CA 0.450 56.860 56.400 0.018 0.000 0.841 276 E CB 0.082 29.804 29.700 0.038 0.000 0.783 276 E HN 0.143 nan 8.360 nan 0.000 0.481 277 K N 0.420 120.811 120.400 -0.015 0.000 2.211 277 K HA -0.002 4.315 4.320 -0.004 0.000 0.201 277 K C 1.940 178.535 176.600 -0.009 0.000 1.052 277 K CA 0.120 56.399 56.287 -0.013 0.000 0.973 277 K CB 0.141 32.656 32.500 0.026 0.000 0.766 277 K HN -0.039 nan 8.250 nan 0.000 0.466 278 I N 1.756 122.245 120.570 -0.135 0.000 2.761 278 I HA -0.122 4.045 4.170 -0.004 0.000 0.261 278 I C 1.295 177.359 176.117 -0.090 0.000 1.198 278 I CA 1.144 62.319 61.300 -0.208 0.000 1.482 278 I CB 0.039 37.681 38.000 -0.596 0.000 1.100 278 I HN -0.014 nan 8.210 nan 0.000 0.445 279 K N 0.066 120.430 120.400 -0.059 0.000 2.286 279 K HA -0.203 4.114 4.320 -0.004 0.000 0.203 279 K C 1.372 177.965 176.600 -0.011 0.000 1.045 279 K CA 1.203 57.475 56.287 -0.025 0.000 0.935 279 K CB 0.021 32.511 32.500 -0.017 0.000 0.737 279 K HN 0.165 nan 8.250 nan 0.000 0.460 280 K N -1.081 119.316 120.400 -0.004 0.000 2.608 280 K HA 0.127 4.444 4.320 -0.004 0.000 0.209 280 K C -0.850 175.757 176.600 0.011 0.000 1.369 280 K CA -0.082 56.205 56.287 -0.001 0.000 1.029 280 K CB 1.566 34.057 32.500 -0.016 0.000 1.139 280 K HN -0.098 nan 8.250 nan 0.000 0.623 281 S N 1.543 117.271 115.700 0.046 0.000 2.538 281 S HA 0.611 5.079 4.470 -0.004 0.000 0.288 281 S C -2.947 171.761 174.600 0.181 0.000 1.108 281 S CA -1.748 56.498 58.200 0.077 0.000 0.971 281 S CB 1.280 64.484 63.200 0.005 0.000 1.041 281 S HN -0.094 nan 8.310 nan 0.000 0.483 282 P HA 0.279 nan 4.420 nan 0.000 0.296 282 P C 0.594 178.020 177.300 0.210 0.000 1.301 282 P CA -0.684 62.507 63.100 0.152 0.000 0.862 282 P CB 1.400 33.161 31.700 0.102 0.000 1.046 283 L N 3.668 124.947 121.223 0.092 0.000 2.191 283 L HA -0.132 4.205 4.340 -0.004 0.000 0.212 283 L C 2.132 179.091 176.870 0.148 0.000 1.103 283 L CA 2.623 57.467 54.840 0.008 0.000 0.769 283 L CB -1.675 40.204 42.059 -0.301 0.000 0.908 283 L HN 0.477 nan 8.230 nan 0.000 0.438 284 T N -3.017 111.643 114.554 0.176 0.000 2.869 284 T HA -0.245 4.102 4.350 -0.004 0.000 0.270 284 T C 1.958 176.741 174.700 0.138 0.000 1.082 284 T CA 1.666 63.868 62.100 0.171 0.000 1.123 284 T CB -0.939 68.013 68.868 0.140 0.000 0.856 284 T HN 0.459 nan 8.240 nan 0.000 0.499 285 I N 0.442 121.089 120.570 0.127 0.000 2.248 285 I HA -0.194 3.974 4.170 -0.004 0.000 0.248 285 I C 2.957 179.099 176.117 0.042 0.000 1.107 285 I CA 1.275 62.625 61.300 0.083 0.000 1.373 285 I CB -0.578 37.462 38.000 0.067 0.000 1.055 285 I HN 0.491 nan 8.210 nan 0.000 0.418 286 C N -0.334 118.975 119.300 0.015 0.000 2.541 286 C HA 0.014 4.471 4.460 -0.004 0.000 0.284 286 C C 0.702 175.575 174.990 -0.195 0.000 1.341 286 C CA -0.058 58.818 59.018 -0.236 0.000 1.732 286 C CB -0.377 27.121 27.740 -0.404 0.000 2.126 286 C HN 0.340 nan 8.230 nan 0.000 0.505 287 Y N 0.904 121.313 120.300 0.181 0.000 2.447 287 Y HA 0.380 4.927 4.550 -0.005 0.000 0.325 287 Y C -1.983 174.015 175.900 0.164 0.000 0.976 287 Y CA -2.311 55.921 58.100 0.220 0.000 1.280 287 Y CB 0.601 39.223 38.460 0.271 0.000 1.104 287 Y HN 0.151 nan 8.280 nan 0.000 0.486 288 P HA -0.136 nan 4.420 nan 0.000 0.225 288 P C 1.321 178.707 177.300 0.143 0.000 1.156 288 P CA 1.160 64.362 63.100 0.170 0.000 0.787 288 P CB 0.495 32.275 31.700 0.133 0.000 0.802 289 E N -0.465 119.838 120.200 0.172 0.000 2.371 289 E HA -0.148 4.199 4.350 -0.004 0.000 0.194 289 E C 0.395 177.037 176.600 0.069 0.000 1.012 289 E CA -0.071 56.402 56.400 0.121 0.000 0.860 289 E CB -1.329 28.452 29.700 0.135 0.000 0.811 289 E HN 0.257 nan 8.360 nan 0.000 0.502 290 Y N 1.619 121.859 120.300 -0.100 0.000 2.895 290 Y HA 0.077 4.624 4.550 -0.005 0.000 0.334 290 Y C 0.896 176.688 175.900 -0.180 0.000 1.261 290 Y CA 0.935 58.824 58.100 -0.352 0.000 1.560 290 Y CB 0.619 38.733 38.460 -0.577 0.000 1.253 290 Y HN 0.088 nan 8.280 nan 0.000 0.582 291 A N 4.945 127.375 122.820 -0.650 0.000 2.585 291 A HA 0.415 4.732 4.320 -0.004 0.000 0.266 291 A C 0.926 178.144 177.584 -0.610 0.000 1.178 291 A CA 0.245 51.996 52.037 -0.476 0.000 0.966 291 A CB -0.589 18.267 19.000 -0.240 0.000 1.170 291 A HN 0.954 nan 8.150 nan 0.000 0.558 292 G N -0.075 108.023 108.800 -1.170 0.000 2.653 292 G HA2 0.412 4.369 3.960 -0.004 0.000 0.265 292 G HA3 0.412 4.369 3.960 -0.004 0.000 0.265 292 G C 0.228 174.854 174.900 -0.457 0.000 1.237 292 G CA 0.054 44.707 45.100 -0.746 0.000 0.946 292 G HN 0.225 nan 8.290 nan 0.000 0.522 293 S N -0.457 115.168 115.700 -0.126 0.000 2.584 293 S HA 0.075 4.542 4.470 -0.004 0.000 0.270 293 S C 0.673 175.347 174.600 0.124 0.000 1.346 293 S CA -0.368 57.829 58.200 -0.004 0.000 1.018 293 S CB 0.495 63.702 63.200 0.011 0.000 0.899 293 S HN 0.517 nan 8.310 nan 0.000 0.542 294 N N 2.794 121.544 118.700 0.084 0.000 3.331 294 N HA 0.124 4.861 4.740 -0.004 0.000 0.303 294 N C -0.257 175.271 175.510 0.030 0.000 1.326 294 N CA -0.016 53.080 53.050 0.076 0.000 1.207 294 N CB 0.167 38.682 38.487 0.046 0.000 1.477 294 N HN 0.634 nan 8.380 nan 0.000 0.541 295 T N -3.135 111.447 114.554 0.046 0.000 2.949 295 T HA 0.182 4.529 4.350 -0.004 0.000 0.287 295 T C 1.278 176.008 174.700 0.051 0.000 1.034 295 T CA -0.717 61.411 62.100 0.048 0.000 1.018 295 T CB 1.397 70.305 68.868 0.067 0.000 1.135 295 T HN 0.189 nan 8.240 nan 0.000 0.532 296 Y N 1.660 121.944 120.300 -0.028 0.000 2.002 296 Y HA -0.316 4.231 4.550 -0.004 0.000 0.268 296 Y C 2.357 178.294 175.900 0.061 0.000 1.177 296 Y CA 2.609 60.725 58.100 0.027 0.000 1.111 296 Y CB -0.542 37.925 38.460 0.012 0.000 0.952 296 Y HN 0.847 nan 8.280 nan 0.000 0.491 297 E N 0.148 120.431 120.200 0.139 0.000 2.049 297 E HA -0.242 4.106 4.350 -0.004 0.000 0.198 297 E C 2.103 178.706 176.600 0.004 0.000 1.007 297 E CA 2.185 58.614 56.400 0.047 0.000 0.809 297 E CB -0.313 29.436 29.700 0.082 0.000 0.749 297 E HN 0.651 nan 8.360 nan 0.000 0.450 298 E N -0.082 120.153 120.200 0.057 0.000 2.112 298 E HA 0.001 4.348 4.350 -0.004 0.000 0.190 298 E C 2.067 178.740 176.600 0.121 0.000 0.979 298 E CA 0.723 57.193 56.400 0.115 0.000 0.814 298 E CB -0.054 29.742 29.700 0.161 0.000 0.762 298 E HN 0.267 nan 8.360 nan 0.000 0.460 299 A N 1.608 124.453 122.820 0.041 0.000 1.897 299 A HA 0.039 4.356 4.320 -0.004 0.000 0.215 299 A C 2.387 179.966 177.584 -0.008 0.000 1.181 299 A CA 1.316 53.307 52.037 -0.077 0.000 0.620 299 A CB -0.417 18.517 19.000 -0.110 0.000 0.821 299 A HN 0.251 nan 8.150 nan 0.000 0.443 300 A N 0.011 122.813 122.820 -0.031 0.000 1.933 300 A HA 0.171 4.488 4.320 -0.004 0.000 0.218 300 A C 2.453 180.049 177.584 0.020 0.000 1.175 300 A CA 1.960 53.925 52.037 -0.121 0.000 0.628 300 A CB -0.891 17.867 19.000 -0.402 0.000 0.814 300 A HN 0.977 nan 8.150 nan 0.000 0.444 301 A N -1.559 121.264 122.820 0.005 0.000 1.902 301 A HA -0.118 4.199 4.320 -0.004 0.000 0.217 301 A C 2.132 179.762 177.584 0.077 0.000 1.181 301 A CA 1.586 53.657 52.037 0.057 0.000 0.623 301 A CB -0.825 18.203 19.000 0.047 0.000 0.818 301 A HN 0.678 nan 8.150 nan 0.000 0.443 302 Y N 0.478 120.757 120.300 -0.036 0.000 2.181 302 Y HA -0.210 4.338 4.550 -0.004 0.000 0.288 302 Y C 2.031 177.858 175.900 -0.122 0.000 1.146 302 Y CA 1.891 59.942 58.100 -0.081 0.000 1.164 302 Y CB -0.230 38.158 38.460 -0.121 0.000 0.982 302 Y HN 0.286 nan 8.280 nan 0.000 0.515 303 I N 0.172 120.766 120.570 0.041 0.000 2.208 303 I HA -0.389 3.779 4.170 -0.004 0.000 0.245 303 I C 2.611 178.769 176.117 0.067 0.000 1.097 303 I CA 1.949 63.287 61.300 0.064 0.000 1.363 303 I CB -0.557 37.472 38.000 0.047 0.000 1.051 303 I HN 0.348 nan 8.210 nan 0.000 0.413 304 Q N 0.453 120.264 119.800 0.018 0.000 2.050 304 Q HA -0.238 4.099 4.340 -0.004 0.000 0.202 304 Q C 2.507 178.500 176.000 -0.011 0.000 0.980 304 Q CA 2.382 58.182 55.803 -0.005 0.000 0.840 304 Q CB -0.138 28.637 28.738 0.062 0.000 0.898 304 Q HN 0.585 nan 8.270 nan 0.000 0.424 305 C N 1.063 120.323 119.300 -0.067 0.000 2.446 305 C HA -0.080 4.377 4.460 -0.004 0.000 0.277 305 C C 2.615 177.502 174.990 -0.173 0.000 1.275 305 C CA 0.446 59.392 59.018 -0.120 0.000 1.727 305 C CB -0.811 26.838 27.740 -0.151 0.000 2.010 305 C HN 0.599 nan 8.230 nan 0.000 0.486 306 Q N 0.144 119.778 119.800 -0.277 0.000 2.152 306 Q HA -0.166 4.172 4.340 -0.004 0.000 0.206 306 Q C 1.859 177.764 176.000 -0.158 0.000 0.985 306 Q CA 1.775 57.414 55.803 -0.273 0.000 0.863 306 Q CB -0.631 27.889 28.738 -0.364 0.000 0.904 306 Q HN 0.739 nan 8.270 nan 0.000 0.422 307 F N 0.735 120.597 119.950 -0.147 0.000 2.293 307 F HA -0.032 4.492 4.527 -0.005 0.000 0.297 307 F C 2.170 177.930 175.800 -0.066 0.000 1.089 307 F CA 0.793 58.695 58.000 -0.163 0.000 1.377 307 F CB 0.138 38.922 39.000 -0.360 0.000 1.051 307 F HN 0.123 nan 8.300 nan 0.000 0.511 308 E N -0.493 119.763 120.200 0.093 0.000 2.216 308 E HA -0.183 4.164 4.350 -0.004 0.000 0.192 308 E C 1.274 177.908 176.600 0.056 0.000 0.988 308 E CA 0.896 57.347 56.400 0.086 0.000 0.834 308 E CB -0.107 29.609 29.700 0.027 0.000 0.772 308 E HN 0.282 nan 8.360 nan 0.000 0.479 309 D N 0.604 121.008 120.400 0.007 0.000 2.264 309 D HA -0.075 4.562 4.640 -0.004 0.000 0.208 309 D C 1.522 177.817 176.300 -0.008 0.000 0.966 309 D CA 0.515 54.502 54.000 -0.022 0.000 0.864 309 D CB 0.103 40.863 40.800 -0.066 0.000 0.933 309 D HN 0.081 nan 8.370 nan 0.000 0.499 310 L N -0.018 121.218 121.223 0.022 0.000 2.633 310 L HA -0.051 4.286 4.340 -0.004 0.000 0.235 310 L C 0.637 177.516 176.870 0.016 0.000 1.163 310 L CA 0.001 54.857 54.840 0.025 0.000 0.859 310 L CB -0.570 41.539 42.059 0.083 0.000 0.973 310 L HN 0.032 nan 8.230 nan 0.000 0.451 311 N N 0.804 119.519 118.700 0.024 0.000 2.414 311 N HA 0.049 4.786 4.740 -0.004 0.000 0.256 311 N C 0.373 175.867 175.510 -0.027 0.000 1.029 311 N CA 0.098 53.142 53.050 -0.009 0.000 0.948 311 N CB 0.787 39.281 38.487 0.011 0.000 1.102 311 N HN -0.038 nan 8.380 nan 0.000 0.496 312 K N 2.486 122.861 120.400 -0.043 0.000 2.476 312 K HA 0.160 4.478 4.320 -0.004 0.000 0.196 312 K C -0.318 176.261 176.600 -0.035 0.000 1.025 312 K CA 0.306 56.569 56.287 -0.040 0.000 1.138 312 K CB 0.237 32.709 32.500 -0.048 0.000 0.860 312 K HN 0.511 nan 8.250 nan 0.000 0.515 313 R N 0.598 121.079 120.500 -0.032 0.000 2.684 313 R HA 0.154 4.491 4.340 -0.004 0.000 0.252 313 R C -0.659 175.627 176.300 -0.025 0.000 1.628 313 R CA -0.422 55.662 56.100 -0.027 0.000 1.622 313 R CB 0.437 30.721 30.300 -0.026 0.000 1.418 313 R HN -0.140 nan 8.270 nan 0.000 0.697 314 K N 1.080 121.466 120.400 -0.023 0.000 3.354 314 K HA -0.083 4.235 4.320 -0.004 0.000 0.295 314 K C -0.249 176.336 176.600 -0.025 0.000 0.831 314 K CA 0.649 56.921 56.287 -0.025 0.000 1.056 314 K CB -0.044 32.442 32.500 -0.022 0.000 1.090 314 K HN 0.445 nan 8.250 nan 0.000 0.410 315 D N -1.424 118.963 120.400 -0.022 0.000 2.430 315 D HA -0.026 4.611 4.640 -0.004 0.000 0.101 315 D C 1.220 177.515 176.300 -0.009 0.000 1.480 315 D CA 0.392 54.383 54.000 -0.015 0.000 1.375 315 D CB -0.087 40.705 40.800 -0.014 0.000 2.356 315 D HN -0.075 nan 8.370 nan 0.000 0.215 316 T N 1.733 116.283 114.554 -0.006 0.000 2.217 316 T HA -0.226 4.122 4.350 -0.004 0.000 0.206 316 T C 1.023 175.721 174.700 -0.002 0.000 1.634 316 T CA 1.370 63.470 62.100 -0.001 0.000 1.183 316 T CB -0.490 68.377 68.868 -0.001 0.000 0.861 316 T HN -0.031 nan 8.240 nan 0.000 0.392 317 K N 2.788 123.182 120.400 -0.010 0.000 2.249 317 K HA 0.165 4.482 4.320 -0.004 0.000 0.280 317 K C 0.164 176.729 176.600 -0.060 0.000 1.033 317 K CA -0.254 56.021 56.287 -0.019 0.000 0.946 317 K CB 0.489 32.980 32.500 -0.015 0.000 1.005 317 K HN 0.537 nan 8.250 nan 0.000 0.469 318 E N 4.529 124.659 120.200 -0.116 0.000 2.281 318 E HA 0.300 4.648 4.350 -0.004 0.000 0.262 318 E C -0.816 175.536 176.600 -0.412 0.000 0.933 318 E CA -0.844 55.418 56.400 -0.230 0.000 0.809 318 E CB 1.165 30.710 29.700 -0.258 0.000 1.242 318 E HN 0.293 nan 8.360 nan 0.000 0.418 319 I N 2.325 122.684 120.570 -0.352 0.000 2.377 319 I HA 0.241 4.409 4.170 -0.004 0.000 0.293 319 I C -0.989 174.960 176.117 -0.279 0.000 0.987 319 I CA -0.778 60.397 61.300 -0.209 0.000 1.185 319 I CB 0.855 38.856 38.000 0.003 0.000 1.341 319 I HN 0.560 nan 8.210 nan 0.000 0.455 320 Y N 3.760 124.122 120.300 0.104 0.000 2.402 320 Y HA 0.362 4.910 4.550 -0.004 0.000 0.332 320 Y C 0.542 176.527 175.900 0.141 0.000 0.960 320 Y CA -0.639 57.525 58.100 0.107 0.000 1.228 320 Y CB 1.306 39.852 38.460 0.143 0.000 1.120 320 Y HN 0.366 nan 8.280 nan 0.000 0.491 321 T N 4.018 118.658 114.554 0.142 0.000 2.779 321 T HA 0.384 4.732 4.350 -0.004 0.000 0.280 321 T C -0.743 173.933 174.700 -0.040 0.000 0.987 321 T CA -0.686 61.453 62.100 0.065 0.000 0.966 321 T CB 0.375 69.227 68.868 -0.027 0.000 0.933 321 T HN 0.541 nan 8.240 nan 0.000 0.442 322 H N 1.530 120.654 119.070 0.091 0.000 2.768 322 H HA 0.383 4.936 4.556 -0.005 0.000 0.371 322 H C -1.139 174.141 175.328 -0.080 0.000 1.151 322 H CA -0.624 55.466 56.048 0.070 0.000 1.165 322 H CB 1.665 31.447 29.762 0.034 0.000 1.722 322 H HN 0.465 nan 8.280 nan 0.000 0.543 323 F N 1.791 121.790 119.950 0.081 0.000 2.404 323 F HA 0.216 4.740 4.527 -0.004 0.000 0.354 323 F C 0.645 176.434 175.800 -0.018 0.000 1.122 323 F CA -0.369 57.640 58.000 0.015 0.000 1.080 323 F CB 1.537 40.561 39.000 0.041 0.000 1.131 323 F HN 0.338 nan 8.300 nan 0.000 0.471 324 T N 0.087 114.662 114.554 0.035 0.000 2.863 324 T HA 0.408 4.755 4.350 -0.004 0.000 0.285 324 T C -1.004 173.693 174.700 -0.005 0.000 1.009 324 T CA -0.887 61.170 62.100 -0.072 0.000 0.989 324 T CB 1.291 69.980 68.868 -0.300 0.000 1.004 324 T HN 0.670 nan 8.240 nan 0.000 0.455 325 C N 3.255 122.544 119.300 -0.019 0.000 2.264 325 C HA 0.766 5.223 4.460 -0.004 0.000 0.322 325 C C 1.649 176.602 174.990 -0.061 0.000 1.210 325 C CA -0.155 58.848 59.018 -0.025 0.000 1.539 325 C CB -1.296 26.439 27.740 -0.009 0.000 2.167 325 C HN 1.112 nan 8.230 nan 0.000 0.463 326 A N 3.625 126.408 122.820 -0.061 0.000 2.067 326 A HA -0.017 4.300 4.320 -0.004 0.000 0.217 326 A C 2.090 179.617 177.584 -0.094 0.000 1.156 326 A CA 1.882 53.875 52.037 -0.072 0.000 0.683 326 A CB -0.577 18.396 19.000 -0.045 0.000 0.808 326 A HN 1.040 nan 8.150 nan 0.000 0.455 327 T N -2.382 112.109 114.554 -0.104 0.000 3.035 327 T HA -0.037 4.310 4.350 -0.004 0.000 0.268 327 T C 0.570 175.194 174.700 -0.127 0.000 1.109 327 T CA 0.689 62.706 62.100 -0.137 0.000 1.119 327 T CB -0.286 68.475 68.868 -0.178 0.000 0.900 327 T HN 0.289 nan 8.240 nan 0.000 0.503 328 D N 1.614 121.954 120.400 -0.100 0.000 2.374 328 D HA 0.201 4.838 4.640 -0.004 0.000 0.240 328 D C 0.934 177.179 176.300 -0.092 0.000 1.229 328 D CA 0.017 53.966 54.000 -0.086 0.000 0.895 328 D CB 1.144 41.904 40.800 -0.067 0.000 1.046 328 D HN 0.052 nan 8.370 nan 0.000 0.498 329 T N 3.283 117.777 114.554 -0.100 0.000 2.759 329 T HA -0.149 4.199 4.350 -0.004 0.000 0.269 329 T C 1.793 176.433 174.700 -0.100 0.000 1.042 329 T CA 1.074 63.104 62.100 -0.117 0.000 1.140 329 T CB 0.194 68.993 68.868 -0.115 0.000 0.864 329 T HN 0.404 nan 8.240 nan 0.000 0.455 330 K N 0.954 121.312 120.400 -0.069 0.000 2.057 330 K HA -0.066 4.252 4.320 -0.004 0.000 0.207 330 K C 2.394 178.989 176.600 -0.008 0.000 1.049 330 K CA 1.026 57.289 56.287 -0.040 0.000 0.931 330 K CB -0.202 32.275 32.500 -0.039 0.000 0.714 330 K HN 0.324 nan 8.250 nan 0.000 0.440 331 N N 0.715 119.398 118.700 -0.028 0.000 2.166 331 N HA -0.149 4.589 4.740 -0.004 0.000 0.186 331 N C 1.689 177.208 175.510 0.015 0.000 1.019 331 N CA 1.102 54.151 53.050 -0.001 0.000 0.856 331 N CB 0.179 38.646 38.487 -0.033 0.000 0.993 331 N HN -0.058 nan 8.380 nan 0.000 0.426 332 V N 1.427 121.308 119.914 -0.054 0.000 2.358 332 V HA -0.205 3.913 4.120 -0.004 0.000 0.246 332 V C 2.633 178.692 176.094 -0.058 0.000 1.047 332 V CA 1.715 63.962 62.300 -0.087 0.000 1.035 332 V CB -0.717 31.025 31.823 -0.135 0.000 0.658 332 V HN 0.428 nan 8.190 nan 0.000 0.452 333 Q N -0.309 119.446 119.800 -0.076 0.000 2.061 333 Q HA -0.280 4.058 4.340 -0.004 0.000 0.204 333 Q C 2.188 178.218 176.000 0.049 0.000 0.984 333 Q CA 2.420 58.180 55.803 -0.071 0.000 0.846 333 Q CB -0.352 28.320 28.738 -0.110 0.000 0.902 333 Q HN 0.585 nan 8.270 nan 0.000 0.421 334 F N 0.519 120.450 119.950 -0.031 0.000 2.065 334 F HA -0.272 4.253 4.527 -0.004 0.000 0.298 334 F C 1.982 177.782 175.800 0.001 0.000 1.112 334 F CA 1.837 59.839 58.000 0.005 0.000 1.212 334 F CB -0.470 38.531 39.000 0.002 0.000 0.975 334 F HN -0.043 nan 8.300 nan 0.000 0.476 335 V N -0.208 119.695 119.914 -0.018 0.000 2.343 335 V HA -0.308 3.809 4.120 -0.004 0.000 0.247 335 V C 2.161 178.129 176.094 -0.211 0.000 1.051 335 V CA 2.152 64.317 62.300 -0.225 0.000 1.036 335 V CB -0.929 30.727 31.823 -0.278 0.000 0.654 335 V HN 0.460 nan 8.190 nan 0.000 0.451 336 F N 1.058 120.916 119.950 -0.155 0.000 2.163 336 F HA -0.085 4.440 4.527 -0.004 0.000 0.297 336 F C 2.110 177.928 175.800 0.030 0.000 1.094 336 F CA 1.743 59.706 58.000 -0.062 0.000 1.290 336 F CB -0.398 38.542 39.000 -0.100 0.000 1.017 336 F HN 0.250 nan 8.300 nan 0.000 0.483 337 D N 0.150 120.592 120.400 0.070 0.000 2.204 337 D HA -0.341 4.297 4.640 -0.004 0.000 0.189 337 D C 2.253 178.514 176.300 -0.064 0.000 1.006 337 D CA 2.222 56.285 54.000 0.106 0.000 0.855 337 D CB -0.328 40.527 40.800 0.092 0.000 0.946 337 D HN 0.318 nan 8.370 nan 0.000 0.448 338 A N -0.511 122.186 122.820 -0.205 0.000 1.978 338 A HA -0.144 4.173 4.320 -0.004 0.000 0.220 338 A C 2.431 179.945 177.584 -0.115 0.000 1.170 338 A CA 1.578 53.523 52.037 -0.154 0.000 0.636 338 A CB -0.623 18.300 19.000 -0.128 0.000 0.810 338 A HN 0.273 nan 8.150 nan 0.000 0.448 339 V N -1.044 118.751 119.914 -0.199 0.000 2.488 339 V HA -0.137 3.981 4.120 -0.004 0.000 0.246 339 V C 2.656 178.628 176.094 -0.205 0.000 1.046 339 V CA 2.243 64.426 62.300 -0.194 0.000 1.053 339 V CB -0.718 30.977 31.823 -0.215 0.000 0.679 339 V HN 0.581 nan 8.190 nan 0.000 0.458 340 T N -0.411 114.003 114.554 -0.234 0.000 2.857 340 T HA -0.148 4.200 4.350 -0.004 0.000 0.266 340 T C 1.578 176.242 174.700 -0.061 0.000 1.048 340 T CA 1.433 63.478 62.100 -0.091 0.000 1.139 340 T CB -0.289 68.596 68.868 0.029 0.000 0.874 340 T HN 0.437 nan 8.240 nan 0.000 0.455 341 D N 0.794 121.150 120.400 -0.073 0.000 2.178 341 D HA -0.043 4.594 4.640 -0.004 0.000 0.201 341 D C 2.152 178.402 176.300 -0.082 0.000 0.980 341 D CA 0.510 54.469 54.000 -0.068 0.000 0.842 341 D CB -0.369 40.400 40.800 -0.052 0.000 0.948 341 D HN 0.216 nan 8.370 nan 0.000 0.472 342 V N 1.012 120.852 119.914 -0.123 0.000 2.307 342 V HA -0.205 3.912 4.120 -0.004 0.000 0.245 342 V C 2.486 178.486 176.094 -0.158 0.000 1.045 342 V CA 1.047 63.232 62.300 -0.193 0.000 1.024 342 V CB -0.364 31.225 31.823 -0.391 0.000 0.651 342 V HN 0.187 nan 8.190 nan 0.000 0.449 343 I N -0.135 120.359 120.570 -0.127 0.000 2.151 343 I HA -0.293 3.875 4.170 -0.004 0.000 0.243 343 I C 2.248 178.325 176.117 -0.068 0.000 1.080 343 I CA 1.938 63.190 61.300 -0.080 0.000 1.339 343 I CB -0.398 37.575 38.000 -0.045 0.000 1.039 343 I HN 0.231 nan 8.210 nan 0.000 0.409 344 I N 0.297 120.827 120.570 -0.068 0.000 2.567 344 I HA -0.239 3.928 4.170 -0.004 0.000 0.257 344 I C 2.195 178.283 176.117 -0.049 0.000 1.184 344 I CA 1.376 62.638 61.300 -0.063 0.000 1.451 344 I CB -0.218 37.742 38.000 -0.066 0.000 1.089 344 I HN 0.181 nan 8.210 nan 0.000 0.441 345 K N -0.316 120.057 120.400 -0.046 0.000 2.354 345 K HA 0.109 4.426 4.320 -0.004 0.000 0.194 345 K C 1.038 177.630 176.600 -0.013 0.000 1.045 345 K CA 0.244 56.514 56.287 -0.027 0.000 1.026 345 K CB 0.343 32.829 32.500 -0.023 0.000 0.866 345 K HN 0.147 nan 8.250 nan 0.000 0.530 346 N N 0.080 118.770 118.700 -0.017 0.000 2.273 346 N HA 0.052 4.790 4.740 -0.004 0.000 0.192 346 N C 0.141 175.657 175.510 0.010 0.000 1.132 346 N CA 0.507 53.563 53.050 0.009 0.000 0.887 346 N CB 0.709 39.208 38.487 0.020 0.000 1.048 346 N HN 0.097 nan 8.380 nan 0.000 0.490 347 N N -1.074 117.622 118.700 -0.008 0.000 2.067 347 N HA 0.155 4.893 4.740 -0.004 0.000 0.227 347 N C 0.636 176.136 175.510 -0.016 0.000 1.348 347 N CA -0.091 52.957 53.050 -0.004 0.000 0.879 347 N CB 0.780 39.264 38.487 -0.006 0.000 1.109 347 N HN -0.117 nan 8.380 nan 0.000 0.501 348 L N 1.524 122.731 121.223 -0.027 0.000 2.191 348 L HA 0.029 4.366 4.340 -0.004 0.000 0.212 348 L C 1.720 178.575 176.870 -0.025 0.000 1.103 348 L CA 1.729 56.548 54.840 -0.035 0.000 0.769 348 L CB -0.110 41.924 42.059 -0.041 0.000 0.908 348 L HN 0.035 nan 8.230 nan 0.000 0.438 349 K N -0.721 119.670 120.400 -0.015 0.000 2.211 349 K HA -0.094 4.223 4.320 -0.004 0.000 0.203 349 K C 0.874 177.470 176.600 -0.006 0.000 1.050 349 K CA 1.162 57.442 56.287 -0.012 0.000 0.945 349 K CB -0.001 32.496 32.500 -0.005 0.000 0.732 349 K HN 0.350 nan 8.250 nan 0.000 0.451 350 D N -0.312 120.089 120.400 0.002 0.000 2.325 350 D HA 0.023 4.660 4.640 -0.004 0.000 0.225 350 D C -0.464 175.845 176.300 0.015 0.000 1.096 350 D CA 0.275 54.283 54.000 0.012 0.000 0.844 350 D CB 0.080 40.896 40.800 0.027 0.000 0.925 350 D HN 0.099 nan 8.370 nan 0.000 0.513 351 C N 1.073 120.374 119.300 0.001 0.000 2.322 351 C HA 0.651 5.108 4.460 -0.004 0.000 0.324 351 C C 1.132 176.133 174.990 0.017 0.000 1.284 351 C CA -0.813 58.211 59.018 0.009 0.000 1.606 351 C CB 0.974 28.696 27.740 -0.030 0.000 2.251 351 C HN 0.229 nan 8.230 nan 0.000 0.502 352 G N 2.531 111.382 108.800 0.085 0.000 2.522 352 G HA2 0.692 4.649 3.960 -0.004 0.000 0.304 352 G HA3 0.692 4.649 3.960 -0.004 0.000 0.304 352 G C -1.034 173.836 174.900 -0.050 0.000 1.210 352 G CA -0.459 44.634 45.100 -0.012 0.000 0.960 352 G HN 0.685 nan 8.290 nan 0.000 0.497 353 L N -0.409 120.575 121.223 -0.400 0.000 2.346 353 L HA 0.648 4.986 4.340 -0.004 0.000 0.274 353 L C -0.894 175.588 176.870 -0.646 0.000 1.007 353 L CA -0.536 54.113 54.840 -0.318 0.000 0.818 353 L CB 1.911 43.853 42.059 -0.195 0.000 1.284 353 L HN 0.403 nan 8.230 nan 0.000 0.424 354 F N 0.000 119.877 119.950 -0.122 0.000 2.286 354 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 354 F CA 0.000 57.926 58.000 -0.123 0.000 1.383 354 F CB 0.000 38.912 39.000 -0.147 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574