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 1rct_1_E DATA FIRST_RESID 2 DATA SEQUENCE ENGYTYEDYK NTAEWLLSHT KHRPQVAIIC GSGLGGLTDK LTQAQIFDYS DATA SEQUENCE EIPNFPRSTV PGHAGRLVFG FLNGRACVMM QGRFHMYEGY PLWKVTFPVR DATA SEQUENCE VFHLLGVDTL VVTNAAGGLN PKFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE DERFGDRFPA MSDAYDRTMR QRALSTWKQM GEQRELQEGT YVMVAGPSFE DATA SEQUENCE TVAECRVLQK LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYES DATA SEQUENCE LEKANHEEVL AAGKQAAQKL EQFVSILMAS IPLPDKAS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.510 176.600 -0.151 0.000 1.382 2 E CA 0.000 56.406 56.400 0.010 0.000 0.976 2 E CB 0.000 29.722 29.700 0.036 0.000 0.812 3 N N 0.465 118.940 118.700 -0.374 0.000 1.892 3 N HA -0.252 4.488 4.740 0.000 0.000 0.314 3 N C 1.057 175.707 175.510 -1.433 0.000 1.191 3 N CA 2.412 55.011 53.050 -0.751 0.000 0.826 3 N CB 0.097 38.158 38.487 -0.710 0.000 1.027 3 N HN 0.496 nan 8.380 nan 0.000 0.493 4 G N 1.115 109.197 108.800 -1.197 0.000 2.550 4 G HA2 -0.324 3.636 3.960 0.000 0.000 0.233 4 G HA3 -0.324 3.636 3.960 0.000 0.000 0.233 4 G C -0.471 173.907 174.900 -0.869 0.000 1.170 4 G CA 0.736 45.003 45.100 -1.389 0.000 0.693 4 G HN 0.660 nan 8.290 nan 0.000 0.512 5 Y N 1.858 121.872 120.300 -0.476 0.000 2.429 5 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 5 Y C 0.978 176.779 175.900 -0.166 0.000 1.004 5 Y CA -0.085 57.817 58.100 -0.330 0.000 1.075 5 Y CB 1.987 40.152 38.460 -0.492 0.000 1.214 5 Y HN 0.394 nan 8.280 nan 0.000 0.455 6 T N -1.525 113.063 114.554 0.058 0.000 2.912 6 T HA 0.122 4.473 4.350 0.000 0.000 0.280 6 T C 0.747 175.643 174.700 0.327 0.000 0.989 6 T CA -0.352 61.843 62.100 0.159 0.000 0.995 6 T CB 0.643 69.573 68.868 0.103 0.000 1.077 6 T HN 0.663 nan 8.240 nan 0.000 0.531 7 Y N 1.043 121.531 120.300 0.313 0.000 2.128 7 Y HA -0.076 4.474 4.550 0.000 0.000 0.284 7 Y C 2.378 178.491 175.900 0.355 0.000 1.154 7 Y CA 2.082 60.446 58.100 0.441 0.000 1.149 7 Y CB -0.454 38.128 38.460 0.203 0.000 0.976 7 Y HN 0.856 nan 8.280 nan 0.000 0.505 8 E N -0.364 119.976 120.200 0.233 0.000 2.409 8 E HA -0.176 4.174 4.350 0.000 0.000 0.198 8 E C 1.433 178.066 176.600 0.055 0.000 1.024 8 E CA 0.813 57.272 56.400 0.099 0.000 0.861 8 E CB -0.069 29.714 29.700 0.139 0.000 0.788 8 E HN 0.546 nan 8.360 nan 0.000 0.521 9 D N -0.065 120.364 120.400 0.048 0.000 2.123 9 D HA -0.123 4.517 4.640 0.000 0.000 0.200 9 D C 1.532 177.842 176.300 0.017 0.000 0.976 9 D CA 1.053 55.056 54.000 0.005 0.000 0.831 9 D CB -0.143 40.638 40.800 -0.032 0.000 0.974 9 D HN 0.269 nan 8.370 nan 0.000 0.469 10 Y N 1.234 121.583 120.300 0.081 0.000 2.200 10 Y HA -0.051 4.499 4.550 0.000 0.000 0.290 10 Y C 2.476 178.320 175.900 -0.093 0.000 1.137 10 Y CA 0.860 58.951 58.100 -0.015 0.000 1.163 10 Y CB -0.228 38.229 38.460 -0.005 0.000 0.988 10 Y HN -0.144 nan 8.280 nan 0.000 0.518 11 K N 0.494 120.871 120.400 -0.038 0.000 2.026 11 K HA -0.207 4.113 4.320 0.000 0.000 0.208 11 K C 1.657 178.287 176.600 0.051 0.000 1.048 11 K CA 1.887 58.136 56.287 -0.063 0.000 0.929 11 K CB -0.345 32.080 32.500 -0.125 0.000 0.713 11 K HN 0.463 nan 8.250 nan 0.000 0.439 12 N N -0.678 118.066 118.700 0.074 0.000 2.166 12 N HA -0.130 4.610 4.740 0.000 0.000 0.186 12 N C 1.587 177.197 175.510 0.167 0.000 1.019 12 N CA 1.435 54.556 53.050 0.117 0.000 0.856 12 N CB -0.030 38.515 38.487 0.097 0.000 0.993 12 N HN 0.113 nan 8.380 nan 0.000 0.426 13 T N 0.473 115.122 114.554 0.158 0.000 2.737 13 T HA -0.065 4.285 4.350 0.000 0.000 0.265 13 T C 2.095 176.936 174.700 0.236 0.000 1.038 13 T CA 1.170 63.386 62.100 0.193 0.000 1.144 13 T CB -0.314 68.706 68.868 0.254 0.000 0.866 13 T HN 0.322 nan 8.240 nan 0.000 0.434 14 A N 1.532 124.451 122.820 0.165 0.000 1.883 14 A HA -0.169 4.151 4.320 0.000 0.000 0.217 14 A C 2.172 179.857 177.584 0.169 0.000 1.186 14 A CA 1.886 54.017 52.037 0.157 0.000 0.624 14 A CB -0.641 18.415 19.000 0.094 0.000 0.822 14 A HN 0.579 nan 8.150 nan 0.000 0.444 15 E N -1.689 118.602 120.200 0.152 0.000 2.058 15 E HA -0.258 4.092 4.350 0.000 0.000 0.194 15 E C 1.784 178.500 176.600 0.193 0.000 0.997 15 E CA 1.406 57.889 56.400 0.139 0.000 0.801 15 E CB -0.302 29.469 29.700 0.119 0.000 0.746 15 E HN 0.837 nan 8.360 nan 0.000 0.450 16 W N 1.589 122.927 121.300 0.064 0.000 2.321 16 W HA -0.233 4.427 4.660 0.000 0.000 0.306 16 W C 1.764 178.322 176.519 0.065 0.000 1.217 16 W CA 1.466 58.850 57.345 0.065 0.000 1.257 16 W CB -0.208 29.231 29.460 -0.034 0.000 1.145 16 W HN -0.008 nan 8.180 nan 0.000 0.509 17 L N -0.356 121.105 121.223 0.396 0.000 1.994 17 L HA -0.271 4.069 4.340 0.000 0.000 0.208 17 L C 2.483 179.327 176.870 -0.044 0.000 1.071 17 L CA 0.889 55.813 54.840 0.140 0.000 0.745 17 L CB -1.231 40.969 42.059 0.235 0.000 0.892 17 L HN 0.056 nan 8.230 nan 0.000 0.431 18 L N 0.230 121.475 121.223 0.037 0.000 1.971 18 L HA -0.245 4.095 4.340 0.000 0.000 0.215 18 L C 2.740 179.575 176.870 -0.058 0.000 1.072 18 L CA 2.316 57.156 54.840 0.000 0.000 0.758 18 L CB -1.328 40.751 42.059 0.033 0.000 0.889 18 L HN 0.398 nan 8.230 nan 0.000 0.433 19 S N -2.534 113.130 115.700 -0.060 0.000 2.723 19 S HA -0.108 4.362 4.470 0.000 0.000 0.231 19 S C 1.159 175.541 174.600 -0.363 0.000 0.967 19 S CA 0.656 58.765 58.200 -0.151 0.000 0.958 19 S CB -0.657 62.473 63.200 -0.116 0.000 0.778 19 S HN 0.574 nan 8.310 nan 0.000 0.537 20 H N -0.264 118.588 119.070 -0.363 0.000 3.233 20 H HA 0.399 4.955 4.556 0.000 0.000 0.263 20 H C 0.100 175.355 175.328 -0.121 0.000 1.168 20 H CA 0.303 56.140 56.048 -0.351 0.000 1.159 20 H CB 1.296 30.623 29.762 -0.726 0.000 1.593 20 H HN 0.411 nan 8.280 nan 0.000 0.580 21 T N -0.135 114.374 114.554 -0.074 0.000 2.993 21 T HA 0.259 4.609 4.350 0.000 0.000 0.312 21 T C 0.114 174.780 174.700 -0.058 0.000 1.115 21 T CA -0.823 61.228 62.100 -0.081 0.000 1.027 21 T CB 0.978 69.655 68.868 -0.318 0.000 1.116 21 T HN 0.200 nan 8.240 nan 0.000 0.464 22 K N 2.196 122.591 120.400 -0.008 0.000 2.432 22 K HA 0.139 4.459 4.320 0.000 0.000 0.196 22 K C 0.788 177.352 176.600 -0.060 0.000 1.038 22 K CA 0.689 56.947 56.287 -0.049 0.000 0.986 22 K CB -0.293 32.165 32.500 -0.070 0.000 0.782 22 K HN 0.608 nan 8.250 nan 0.000 0.485 23 H N 1.345 120.360 119.070 -0.092 0.000 2.848 23 H HA 0.198 4.754 4.556 0.000 0.000 0.341 23 H C -0.481 174.848 175.328 0.002 0.000 1.060 23 H CA 0.092 56.102 56.048 -0.063 0.000 1.444 23 H CB 0.819 30.542 29.762 -0.064 0.000 1.446 23 H HN -0.066 nan 8.280 nan 0.000 0.583 24 R N 4.106 124.684 120.500 0.130 0.000 2.407 24 R HA 0.236 4.576 4.340 0.000 0.000 0.298 24 R C -2.478 173.893 176.300 0.119 0.000 1.166 24 R CA -1.559 54.613 56.100 0.119 0.000 1.006 24 R CB 0.808 31.150 30.300 0.069 0.000 1.145 24 R HN 0.480 nan 8.270 nan 0.000 0.538 25 P HA 0.082 nan 4.420 nan 0.000 0.274 25 P C -0.706 176.603 177.300 0.015 0.000 1.237 25 P CA -0.177 62.950 63.100 0.044 0.000 0.793 25 P CB 1.634 33.305 31.700 -0.049 0.000 0.977 26 Q N 0.409 120.208 119.800 -0.003 0.000 2.404 26 Q HA 0.169 4.509 4.340 0.000 0.000 0.262 26 Q C -0.511 175.478 176.000 -0.018 0.000 0.846 26 Q CA 0.454 56.263 55.803 0.010 0.000 0.978 26 Q CB 0.933 29.694 28.738 0.039 0.000 1.156 26 Q HN 0.289 nan 8.270 nan 0.000 0.548 27 V N 1.645 121.525 119.914 -0.056 0.000 2.487 27 V HA 0.651 4.771 4.120 0.000 0.000 0.298 27 V C -0.636 175.337 176.094 -0.201 0.000 1.028 27 V CA -0.715 61.535 62.300 -0.083 0.000 0.860 27 V CB 1.382 33.189 31.823 -0.027 0.000 0.991 27 V HN 0.263 nan 8.190 nan 0.000 0.427 28 A N 6.388 129.062 122.820 -0.243 0.000 2.292 28 A HA 0.885 5.205 4.320 0.000 0.000 0.319 28 A C -0.626 176.812 177.584 -0.244 0.000 1.206 28 A CA -0.430 51.354 52.037 -0.421 0.000 0.835 28 A CB 0.452 19.153 19.000 -0.499 0.000 1.164 28 A HN 0.777 nan 8.150 nan 0.000 0.505 29 I N 2.952 123.383 120.570 -0.231 0.000 2.436 29 I HA 0.341 4.511 4.170 0.000 0.000 0.289 29 I C -0.844 175.225 176.117 -0.080 0.000 1.010 29 I CA -0.333 60.886 61.300 -0.135 0.000 1.098 29 I CB 1.901 39.838 38.000 -0.104 0.000 1.266 29 I HN 0.509 nan 8.210 nan 0.000 0.434 30 I N 5.641 126.180 120.570 -0.051 0.000 2.330 30 I HA 0.250 4.420 4.170 0.000 0.000 0.286 30 I C -0.343 175.756 176.117 -0.028 0.000 1.025 30 I CA -0.364 60.921 61.300 -0.026 0.000 1.197 30 I CB 0.964 38.942 38.000 -0.037 0.000 1.358 30 I HN 0.563 nan 8.210 nan 0.000 0.467 31 C N 5.554 124.848 119.300 -0.010 0.000 2.499 31 C HA 0.535 4.995 4.460 0.000 0.000 0.386 31 C C 1.300 176.306 174.990 0.028 0.000 1.293 31 C CA -0.691 58.336 59.018 0.015 0.000 1.884 31 C CB -0.403 27.351 27.740 0.023 0.000 2.509 31 C HN 0.904 nan 8.230 nan 0.000 0.566 32 G N 2.220 111.050 108.800 0.050 0.000 2.563 32 G HA2 0.393 4.353 3.960 0.000 0.000 0.283 32 G HA3 0.393 4.353 3.960 0.000 0.000 0.283 32 G C -0.165 174.809 174.900 0.124 0.000 1.309 32 G CA -0.358 44.793 45.100 0.085 0.000 1.022 32 G HN 0.757 nan 8.290 nan 0.000 0.501 33 S N -0.463 115.343 115.700 0.177 0.000 2.555 33 S HA 0.388 4.858 4.470 0.000 0.000 0.293 33 S C 1.352 176.040 174.600 0.147 0.000 1.248 33 S CA 0.998 59.312 58.200 0.189 0.000 1.096 33 S CB 0.315 63.668 63.200 0.256 0.000 0.881 33 S HN 1.885 nan 8.310 nan 0.000 0.498 34 G N 2.630 111.502 108.800 0.120 0.000 2.213 34 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 34 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 34 G C 0.388 175.334 174.900 0.076 0.000 0.991 34 G CA 0.145 45.299 45.100 0.090 0.000 0.629 34 G HN 0.674 nan 8.290 nan 0.000 0.517 35 L N 0.561 121.832 121.223 0.080 0.000 2.818 35 L HA 0.501 4.841 4.340 0.000 0.000 0.243 35 L C 2.177 179.080 176.870 0.055 0.000 1.185 35 L CA 0.375 55.254 54.840 0.066 0.000 0.988 35 L CB 0.040 42.143 42.059 0.074 0.000 1.292 35 L HN 0.153 nan 8.230 nan 0.000 0.519 36 G N 0.688 109.523 108.800 0.057 0.000 2.559 36 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 36 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 36 G C 1.436 176.356 174.900 0.034 0.000 1.126 36 G CA 0.634 45.761 45.100 0.046 0.000 0.778 36 G HN 0.492 nan 8.290 nan 0.000 0.543 37 G N 0.604 109.426 108.800 0.036 0.000 2.509 37 G HA2 -0.093 3.867 3.960 0.000 0.000 0.218 37 G HA3 -0.093 3.867 3.960 0.000 0.000 0.218 37 G C 1.546 176.461 174.900 0.025 0.000 1.124 37 G CA 0.087 45.205 45.100 0.030 0.000 0.776 37 G HN 0.434 nan 8.290 nan 0.000 0.547 38 L N 1.521 122.759 121.223 0.024 0.000 2.447 38 L HA -0.102 4.238 4.340 0.000 0.000 0.225 38 L C 3.054 179.930 176.870 0.010 0.000 1.148 38 L CA 1.537 56.388 54.840 0.019 0.000 0.808 38 L CB -0.234 41.834 42.059 0.015 0.000 0.928 38 L HN 0.411 nan 8.230 nan 0.000 0.448 39 T N -5.272 109.286 114.554 0.007 0.000 2.995 39 T HA -0.122 4.228 4.350 0.000 0.000 0.269 39 T C 1.379 176.085 174.700 0.009 0.000 1.091 39 T CA 0.771 62.871 62.100 -0.000 0.000 1.128 39 T CB -0.252 68.614 68.868 -0.003 0.000 0.891 39 T HN 0.228 nan 8.240 nan 0.000 0.492 40 D N 2.048 122.458 120.400 0.015 0.000 2.310 40 D HA -0.005 4.635 4.640 0.000 0.000 0.212 40 D C 1.597 177.913 176.300 0.025 0.000 0.965 40 D CA 0.833 54.845 54.000 0.019 0.000 0.879 40 D CB -0.066 40.746 40.800 0.020 0.000 0.921 40 D HN 0.542 nan 8.370 nan 0.000 0.510 41 K N -0.027 120.389 120.400 0.027 0.000 2.387 41 K HA 0.119 4.439 4.320 0.000 0.000 0.198 41 K C 0.509 177.138 176.600 0.048 0.000 1.022 41 K CA -0.275 56.033 56.287 0.036 0.000 1.128 41 K CB 1.009 33.529 32.500 0.033 0.000 0.853 41 K HN -0.006 nan 8.250 nan 0.000 0.523 42 L N 1.639 122.889 121.223 0.044 0.000 2.456 42 L HA 0.234 4.574 4.340 0.000 0.000 0.257 42 L C 0.731 177.660 176.870 0.099 0.000 1.162 42 L CA 0.441 55.319 54.840 0.063 0.000 0.808 42 L CB 1.105 43.178 42.059 0.022 0.000 1.136 42 L HN 0.189 nan 8.230 nan 0.000 0.466 43 T N -1.708 112.951 114.554 0.174 0.000 2.893 43 T HA 0.398 4.748 4.350 0.000 0.000 0.293 43 T C -0.205 174.685 174.700 0.316 0.000 1.027 43 T CA -0.639 61.590 62.100 0.214 0.000 0.988 43 T CB 1.964 70.968 68.868 0.227 0.000 1.043 43 T HN 0.546 nan 8.240 nan 0.000 0.461 44 Q N -0.354 119.597 119.800 0.253 0.000 2.487 44 Q HA -0.182 4.158 4.340 0.000 0.000 0.279 44 Q C 0.331 176.450 176.000 0.198 0.000 1.228 44 Q CA 0.496 56.478 55.803 0.299 0.000 0.873 44 Q CB -1.861 27.200 28.738 0.538 0.000 1.260 44 Q HN 1.193 nan 8.270 nan 0.000 0.471 45 A N 1.155 124.022 122.820 0.078 0.000 2.520 45 A HA 0.186 4.506 4.320 0.000 0.000 0.245 45 A C 0.291 177.835 177.584 -0.067 0.000 1.072 45 A CA 0.547 52.569 52.037 -0.024 0.000 0.761 45 A CB 0.416 19.414 19.000 -0.002 0.000 1.004 45 A HN 0.359 nan 8.150 nan 0.000 0.499 46 Q N 2.919 122.635 119.800 -0.140 0.000 2.464 46 Q HA 0.477 4.817 4.340 0.000 0.000 0.256 46 Q C -1.133 174.799 176.000 -0.113 0.000 1.020 46 Q CA -0.313 55.383 55.803 -0.178 0.000 0.716 46 Q CB 0.694 29.276 28.738 -0.260 0.000 1.230 46 Q HN 0.771 nan 8.270 nan 0.000 0.494 47 I N 3.537 124.018 120.570 -0.149 0.000 2.575 47 I HA 0.279 4.449 4.170 0.000 0.000 0.285 47 I C -0.513 175.501 176.117 -0.172 0.000 1.085 47 I CA 0.108 61.369 61.300 -0.065 0.000 1.403 47 I CB 0.458 38.423 38.000 -0.058 0.000 1.409 47 I HN 0.495 nan 8.210 nan 0.000 0.557 48 F N 2.563 122.547 119.950 0.058 0.000 2.591 48 F HA 0.306 4.833 4.527 0.000 0.000 0.309 48 F C -0.305 175.466 175.800 -0.048 0.000 1.098 48 F CA -0.906 57.133 58.000 0.064 0.000 0.937 48 F CB 1.587 40.685 39.000 0.165 0.000 1.250 48 F HN 0.351 nan 8.300 nan 0.000 0.447 49 D N 0.942 121.431 120.400 0.148 0.000 2.255 49 D HA 0.177 4.817 4.640 0.000 0.000 0.249 49 D C 0.617 176.904 176.300 -0.021 0.000 1.078 49 D CA -0.032 53.941 54.000 -0.045 0.000 0.896 49 D CB 0.693 41.491 40.800 -0.004 0.000 1.194 49 D HN 0.326 nan 8.370 nan 0.000 0.429 50 Y N 0.910 121.154 120.300 -0.093 0.000 2.151 50 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 50 Y C 2.547 178.422 175.900 -0.041 0.000 1.166 50 Y CA 1.214 59.189 58.100 -0.209 0.000 1.163 50 Y CB -1.273 37.296 38.460 0.182 0.000 0.974 50 Y HN 0.372 nan 8.280 nan 0.000 0.511 51 S N -0.359 115.446 115.700 0.175 0.000 2.399 51 S HA -0.205 4.265 4.470 0.000 0.000 0.231 51 S C 1.722 176.330 174.600 0.012 0.000 1.022 51 S CA 1.369 59.628 58.200 0.098 0.000 0.983 51 S CB -0.523 62.727 63.200 0.083 0.000 0.803 51 S HN 0.573 nan 8.310 nan 0.000 0.480 52 E N 0.996 121.204 120.200 0.013 0.000 2.150 52 E HA 0.054 4.404 4.350 0.000 0.000 0.193 52 E C 0.056 176.465 176.600 -0.318 0.000 0.985 52 E CA 0.502 56.894 56.400 -0.013 0.000 0.814 52 E CB -0.268 29.544 29.700 0.186 0.000 0.752 52 E HN 0.620 nan 8.360 nan 0.000 0.466 53 I N 1.986 122.342 120.570 -0.358 0.000 2.436 53 I HA 0.009 4.179 4.170 0.000 0.000 0.289 53 I C -1.717 174.158 176.117 -0.402 0.000 1.083 53 I CA -1.711 59.191 61.300 -0.663 0.000 1.372 53 I CB 0.554 38.346 38.000 -0.345 0.000 1.408 53 I HN -0.194 nan 8.210 nan 0.000 0.516 54 P HA -0.273 nan 4.420 nan 0.000 0.224 54 P C 0.423 177.660 177.300 -0.105 0.000 1.130 54 P CA 2.039 64.933 63.100 -0.343 0.000 0.976 54 P CB 0.049 31.522 31.700 -0.377 0.000 0.781 55 N N -3.826 114.885 118.700 0.019 0.000 2.200 55 N HA 0.166 4.906 4.740 0.000 0.000 0.224 55 N C -0.332 175.041 175.510 -0.228 0.000 1.179 55 N CA -0.378 52.623 53.050 -0.081 0.000 0.877 55 N CB -0.112 38.316 38.487 -0.099 0.000 1.072 55 N HN 0.034 nan 8.380 nan 0.000 0.519 56 F N 2.421 122.329 119.950 -0.070 0.000 2.541 56 F HA 0.155 4.682 4.527 0.000 0.000 0.378 56 F C -1.786 173.949 175.800 -0.107 0.000 1.068 56 F CA -1.882 56.130 58.000 0.019 0.000 1.199 56 F CB 0.536 39.636 39.000 0.166 0.000 1.091 56 F HN -0.062 nan 8.300 nan 0.000 0.555 57 P HA -0.020 nan 4.420 nan 0.000 0.261 57 P C -0.422 176.906 177.300 0.047 0.000 1.183 57 P CA 0.398 63.277 63.100 -0.367 0.000 0.761 57 P CB 0.403 31.335 31.700 -1.280 0.000 0.785 58 R N 1.653 122.256 120.500 0.172 0.000 2.726 58 R HA 0.294 4.634 4.340 0.000 0.000 0.272 58 R C 0.529 177.093 176.300 0.439 0.000 1.097 58 R CA -0.167 56.134 56.100 0.335 0.000 1.198 58 R CB 0.397 30.809 30.300 0.187 0.000 1.114 58 R HN 0.387 nan 8.270 nan 0.000 0.550 59 S N -0.219 115.770 115.700 0.481 0.000 2.525 59 S HA 0.036 4.506 4.470 0.000 0.000 0.278 59 S C 1.376 176.132 174.600 0.259 0.000 1.234 59 S CA -0.539 57.952 58.200 0.484 0.000 1.058 59 S CB 1.336 64.771 63.200 0.392 0.000 0.983 59 S HN 0.696 nan 8.310 nan 0.000 0.495 60 T N 1.534 116.229 114.554 0.235 0.000 2.881 60 T HA -0.052 4.298 4.350 0.000 0.000 0.270 60 T C 1.178 175.908 174.700 0.049 0.000 1.068 60 T CA 1.410 63.549 62.100 0.065 0.000 1.131 60 T CB -0.084 68.760 68.868 -0.040 0.000 0.871 60 T HN 0.394 nan 8.240 nan 0.000 0.479 61 V N -0.178 119.763 119.914 0.046 0.000 3.141 61 V HA 0.245 4.365 4.120 0.000 0.000 0.225 61 V C -2.167 173.751 176.094 -0.294 0.000 1.352 61 V CA -0.498 61.814 62.300 0.021 0.000 1.316 61 V CB -0.208 31.691 31.823 0.126 0.000 1.126 61 V HN 0.160 nan 8.190 nan 0.000 0.493 62 P HA 0.096 nan 4.420 nan 0.000 0.238 62 P C 0.948 177.939 177.300 -0.515 0.000 1.679 62 P CA 0.927 63.478 63.100 -0.914 0.000 1.080 62 P CB -0.480 31.058 31.700 -0.270 0.000 1.961 63 G N -0.430 108.099 108.800 -0.452 0.000 3.088 63 G HA2 -0.085 3.875 3.960 0.000 0.000 0.212 63 G HA3 -0.085 3.875 3.960 0.000 0.000 0.212 63 G C 0.781 175.696 174.900 0.026 0.000 1.173 63 G CA 0.099 45.145 45.100 -0.089 0.000 0.779 63 G HN 0.462 nan 8.290 nan 0.000 0.540 64 H N 0.085 119.172 119.070 0.028 0.000 2.306 64 H HA 0.480 5.036 4.556 0.000 0.000 0.307 64 H C 1.299 176.629 175.328 0.004 0.000 1.061 64 H CA 0.602 56.663 56.048 0.022 0.000 1.359 64 H CB 0.370 30.153 29.762 0.036 0.000 1.407 64 H HN 0.296 nan 8.280 nan 0.000 0.517 65 A N 1.103 123.950 122.820 0.044 0.000 3.200 65 A HA 0.431 4.751 4.320 0.000 0.000 0.274 65 A C -0.117 177.408 177.584 -0.100 0.000 1.220 65 A CA -0.090 51.933 52.037 -0.023 0.000 0.904 65 A CB -0.011 19.006 19.000 0.028 0.000 1.415 65 A HN 0.470 nan 8.150 nan 0.000 0.630 66 G N 1.905 110.579 108.800 -0.210 0.000 2.603 66 G HA2 0.584 4.544 3.960 0.000 0.000 0.324 66 G HA3 0.584 4.544 3.960 0.000 0.000 0.324 66 G C -0.214 174.107 174.900 -0.964 0.000 1.178 66 G CA -0.428 44.455 45.100 -0.362 0.000 1.023 66 G HN 0.878 nan 8.290 nan 0.000 0.482 67 R N 1.924 121.853 120.500 -0.952 0.000 2.752 67 R HA 0.547 4.887 4.340 0.000 0.000 0.271 67 R C -2.571 173.573 176.300 -0.261 0.000 1.026 67 R CA -1.169 54.452 56.100 -0.800 0.000 0.901 67 R CB 1.154 31.263 30.300 -0.318 0.000 1.243 67 R HN 0.376 nan 8.270 nan 0.000 0.463 68 L N 1.324 122.534 121.223 -0.022 0.000 2.319 68 L HA 0.511 4.851 4.340 0.000 0.000 0.281 68 L C -1.263 175.716 176.870 0.181 0.000 1.005 68 L CA -0.609 54.313 54.840 0.138 0.000 0.828 68 L CB 1.813 43.969 42.059 0.161 0.000 1.227 68 L HN 0.478 nan 8.230 nan 0.000 0.415 69 V N 4.963 124.909 119.914 0.053 0.000 2.459 69 V HA 0.504 4.624 4.120 0.000 0.000 0.295 69 V C -0.224 175.854 176.094 -0.026 0.000 1.029 69 V CA -0.591 61.759 62.300 0.084 0.000 0.874 69 V CB 1.210 33.036 31.823 0.004 0.000 0.985 69 V HN 0.437 nan 8.190 nan 0.000 0.438 70 F N 2.011 121.870 119.950 -0.151 0.000 2.450 70 F HA 0.964 5.491 4.527 0.000 0.000 0.328 70 F C 0.936 176.435 175.800 -0.501 0.000 1.068 70 F CA 0.085 57.882 58.000 -0.338 0.000 1.007 70 F CB 1.947 40.675 39.000 -0.454 0.000 1.251 70 F HN 0.815 nan 8.300 nan 0.000 0.492 71 G N -0.020 108.583 108.800 -0.328 0.000 2.333 71 G HA2 0.390 4.350 3.960 0.000 0.000 0.288 71 G HA3 0.390 4.350 3.960 0.000 0.000 0.288 71 G C -2.305 172.423 174.900 -0.287 0.000 1.286 71 G CA -1.021 43.937 45.100 -0.236 0.000 0.865 71 G HN 0.278 nan 8.290 nan 0.000 0.506 72 F N -0.321 119.720 119.950 0.152 0.000 2.495 72 F HA 0.774 5.301 4.527 0.000 0.000 0.327 72 F C -0.116 175.719 175.800 0.059 0.000 1.103 72 F CA -0.830 57.233 58.000 0.104 0.000 0.949 72 F CB 2.306 41.361 39.000 0.091 0.000 1.142 72 F HN 0.395 nan 8.300 nan 0.000 0.457 73 L N 3.839 125.189 121.223 0.211 0.000 2.372 73 L HA 0.471 4.811 4.340 0.000 0.000 0.274 73 L C 0.023 176.960 176.870 0.112 0.000 0.988 73 L CA -0.427 54.489 54.840 0.126 0.000 0.833 73 L CB 1.136 43.235 42.059 0.066 0.000 1.236 73 L HN 0.689 nan 8.230 nan 0.000 0.410 74 N N 4.373 123.128 118.700 0.092 0.000 2.714 74 N HA -0.180 4.560 4.740 0.000 0.000 0.252 74 N C 0.788 176.338 175.510 0.068 0.000 1.014 74 N CA 1.619 54.708 53.050 0.064 0.000 0.735 74 N CB -0.902 37.613 38.487 0.048 0.000 0.924 74 N HN 1.416 nan 8.380 nan 0.000 0.540 75 G N -0.914 107.937 108.800 0.086 0.000 2.147 75 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 75 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 75 G C -0.251 174.723 174.900 0.124 0.000 1.005 75 G CA 0.432 45.578 45.100 0.077 0.000 0.713 75 G HN 0.513 nan 8.290 nan 0.000 0.515 76 R N -0.233 120.371 120.500 0.173 0.000 2.561 76 R HA 0.714 5.054 4.340 0.000 0.000 0.297 76 R C 0.127 176.552 176.300 0.207 0.000 0.969 76 R CA -0.164 56.031 56.100 0.158 0.000 0.879 76 R CB 1.652 32.010 30.300 0.097 0.000 1.178 76 R HN 0.702 nan 8.270 nan 0.000 0.445 77 A N 2.887 125.815 122.820 0.180 0.000 2.376 77 A HA 0.381 4.701 4.320 0.000 0.000 0.298 77 A C 0.101 177.677 177.584 -0.014 0.000 1.271 77 A CA -0.249 51.836 52.037 0.080 0.000 0.926 77 A CB -0.257 18.807 19.000 0.106 0.000 1.141 77 A HN 0.719 nan 8.150 nan 0.000 0.539 78 C N 0.685 119.936 119.300 -0.081 0.000 2.656 78 C HA 0.882 5.342 4.460 0.000 0.000 0.404 78 C C 0.143 174.961 174.990 -0.288 0.000 1.423 78 C CA -0.322 58.602 59.018 -0.156 0.000 1.784 78 C CB 1.727 29.393 27.740 -0.124 0.000 2.093 78 C HN 0.866 nan 8.230 nan 0.000 0.492 79 V N 2.102 121.750 119.914 -0.442 0.000 2.809 79 V HA 0.475 4.595 4.120 0.000 0.000 0.290 79 V C -1.387 174.370 176.094 -0.562 0.000 1.305 79 V CA -0.181 61.667 62.300 -0.753 0.000 0.939 79 V CB 1.318 32.415 31.823 -1.210 0.000 1.081 79 V HN 0.905 nan 8.190 nan 0.000 0.439 80 M N 6.857 126.234 119.600 -0.373 0.000 2.528 80 M HA 0.636 5.116 4.480 0.000 0.000 0.321 80 M C -0.595 175.659 176.300 -0.077 0.000 1.153 80 M CA -0.615 54.566 55.300 -0.199 0.000 0.951 80 M CB 2.450 34.981 32.600 -0.115 0.000 1.705 80 M HN 0.420 nan 8.290 nan 0.000 0.451 81 M N 2.409 122.017 119.600 0.013 0.000 2.063 81 M HA 0.252 4.732 4.480 0.000 0.000 0.348 81 M C -0.557 175.785 176.300 0.069 0.000 1.180 81 M CA -0.132 55.241 55.300 0.122 0.000 1.059 81 M CB 1.210 33.882 32.600 0.121 0.000 1.544 81 M HN 0.660 nan 8.290 nan 0.000 0.447 82 Q N 2.867 122.710 119.800 0.071 0.000 2.421 82 Q HA 0.458 4.798 4.340 0.000 0.000 0.242 82 Q C -0.211 175.822 176.000 0.053 0.000 1.024 82 Q CA -0.103 55.719 55.803 0.032 0.000 0.891 82 Q CB 0.865 29.600 28.738 -0.006 0.000 1.222 82 Q HN 0.964 nan 8.270 nan 0.000 0.483 83 G N 3.386 112.221 108.800 0.060 0.000 3.251 83 G HA2 -0.189 3.771 3.960 0.000 0.000 0.680 83 G HA3 -0.189 3.771 3.960 0.000 0.000 0.680 83 G C -0.709 174.175 174.900 -0.027 0.000 1.129 83 G CA -0.335 44.810 45.100 0.075 0.000 0.994 83 G HN 0.721 nan 8.290 nan 0.000 0.450 84 R N 0.984 121.409 120.500 -0.125 0.000 2.549 84 R HA 0.889 5.229 4.340 0.000 0.000 0.259 84 R C -0.297 175.751 176.300 -0.420 0.000 1.095 84 R CA -0.887 54.965 56.100 -0.414 0.000 1.148 84 R CB 0.614 30.702 30.300 -0.354 0.000 1.181 84 R HN 0.216 nan 8.270 nan 0.000 0.571 85 F N -0.343 119.414 119.950 -0.323 0.000 2.399 85 F HA 0.382 4.909 4.527 0.000 0.000 0.334 85 F C 0.076 175.655 175.800 -0.369 0.000 1.097 85 F CA -0.569 57.184 58.000 -0.413 0.000 1.076 85 F CB 1.075 39.549 39.000 -0.877 0.000 1.162 85 F HN 0.446 nan 8.300 nan 0.000 0.495 86 H N 1.309 120.376 119.070 -0.005 0.000 2.690 86 H HA 0.344 4.900 4.556 0.000 0.000 0.368 86 H C 0.805 176.019 175.328 -0.190 0.000 1.150 86 H CA -0.807 55.081 56.048 -0.267 0.000 1.174 86 H CB 1.960 31.182 29.762 -0.901 0.000 1.684 86 H HN 0.678 nan 8.280 nan 0.000 0.538 87 M N 1.233 120.795 119.600 -0.063 0.000 2.080 87 M HA -0.175 4.305 4.480 0.000 0.000 0.260 87 M C 1.493 177.776 176.300 -0.028 0.000 1.068 87 M CA 1.804 57.088 55.300 -0.026 0.000 1.109 87 M CB -0.185 32.415 32.600 -0.000 0.000 1.342 87 M HN 0.897 nan 8.290 nan 0.000 0.405 88 Y N -0.561 119.772 120.300 0.055 0.000 2.538 88 Y HA -0.162 4.388 4.550 0.000 0.000 0.287 88 Y C 1.278 177.146 175.900 -0.053 0.000 1.157 88 Y CA 1.034 59.121 58.100 -0.021 0.000 1.338 88 Y CB -1.153 37.270 38.460 -0.062 0.000 0.970 88 Y HN 0.352 nan 8.280 nan 0.000 0.564 89 E N 0.302 120.479 120.200 -0.038 0.000 2.489 89 E HA 0.209 4.559 4.350 0.000 0.000 0.193 89 E C 1.653 178.089 176.600 -0.272 0.000 1.057 89 E CA 0.418 56.774 56.400 -0.073 0.000 0.866 89 E CB 0.259 29.906 29.700 -0.088 0.000 0.916 89 E HN 0.724 nan 8.360 nan 0.000 0.500 90 G N 0.676 109.343 108.800 -0.222 0.000 2.201 90 G HA2 -0.247 3.713 3.960 0.000 0.000 0.212 90 G HA3 -0.247 3.713 3.960 0.000 0.000 0.212 90 G C -0.251 174.458 174.900 -0.318 0.000 0.994 90 G CA -0.532 44.407 45.100 -0.268 0.000 0.644 90 G HN 0.184 nan 8.290 nan 0.000 0.508 91 Y N 1.879 122.050 120.300 -0.215 0.000 2.544 91 Y HA 0.431 4.981 4.550 0.000 0.000 0.330 91 Y C -1.642 174.029 175.900 -0.383 0.000 1.136 91 Y CA -1.616 56.281 58.100 -0.340 0.000 1.417 91 Y CB 0.291 38.549 38.460 -0.338 0.000 1.229 91 Y HN 0.018 nan 8.280 nan 0.000 0.532 92 P HA 0.055 nan 4.420 nan 0.000 0.271 92 P C 0.706 177.702 177.300 -0.508 0.000 1.218 92 P CA -0.122 62.655 63.100 -0.537 0.000 0.780 92 P CB 0.780 31.780 31.700 -1.166 0.000 0.901 93 L N 1.661 122.728 121.223 -0.261 0.000 2.261 93 L HA -0.138 4.202 4.340 0.000 0.000 0.216 93 L C 1.856 178.664 176.870 -0.103 0.000 1.114 93 L CA 1.237 55.990 54.840 -0.145 0.000 0.777 93 L CB -0.622 41.413 42.059 -0.041 0.000 0.910 93 L HN 0.656 nan 8.230 nan 0.000 0.440 94 W N -0.589 120.705 121.300 -0.011 0.000 3.077 94 W HA 0.018 4.678 4.660 0.000 0.000 0.245 94 W C 1.637 178.199 176.519 0.071 0.000 1.316 94 W CA -0.082 57.282 57.345 0.030 0.000 1.537 94 W CB -0.451 29.048 29.460 0.065 0.000 1.131 94 W HN 0.126 nan 8.180 nan 0.000 0.695 95 K N 0.687 120.880 120.400 -0.345 0.000 2.262 95 K HA 0.013 4.333 4.320 0.000 0.000 0.200 95 K C 2.133 178.479 176.600 -0.424 0.000 1.058 95 K CA 0.431 56.492 56.287 -0.377 0.000 0.974 95 K CB -0.016 32.097 32.500 -0.644 0.000 0.910 95 K HN -0.143 nan 8.250 nan 0.000 0.484 96 V N 1.637 121.331 119.914 -0.366 0.000 2.324 96 V HA -0.269 3.851 4.120 0.000 0.000 0.250 96 V C 2.256 178.265 176.094 -0.142 0.000 1.060 96 V CA 2.480 64.633 62.300 -0.246 0.000 1.042 96 V CB -0.614 31.108 31.823 -0.167 0.000 0.650 96 V HN 0.592 nan 8.190 nan 0.000 0.450 97 T N -3.377 111.092 114.554 -0.143 0.000 3.081 97 T HA -0.019 4.331 4.350 0.000 0.000 0.250 97 T C 1.616 176.191 174.700 -0.209 0.000 1.100 97 T CA 0.308 62.308 62.100 -0.167 0.000 1.038 97 T CB -0.365 68.421 68.868 -0.137 0.000 0.962 97 T HN 0.320 nan 8.240 nan 0.000 0.516 98 F N 3.956 123.696 119.950 -0.349 0.000 2.063 98 F HA -0.042 4.485 4.527 0.000 0.000 0.298 98 F C -1.045 174.413 175.800 -0.570 0.000 1.105 98 F CA 1.328 59.059 58.000 -0.448 0.000 1.215 98 F CB -1.474 37.095 39.000 -0.718 0.000 0.972 98 F HN 0.185 nan 8.300 nan 0.000 0.483 99 P HA -0.236 nan 4.420 nan 0.000 0.217 99 P C 2.110 178.569 177.300 -1.401 0.000 1.162 99 P CA 2.681 65.050 63.100 -1.219 0.000 0.901 99 P CB -0.177 30.963 31.700 -0.934 0.000 0.793 100 V N -0.034 119.345 119.914 -0.890 0.000 2.332 100 V HA -0.264 3.856 4.120 0.000 0.000 0.248 100 V C 2.441 178.297 176.094 -0.397 0.000 1.055 100 V CA 1.827 63.798 62.300 -0.549 0.000 1.038 100 V CB -1.066 30.578 31.823 -0.298 0.000 0.651 100 V HN 0.095 nan 8.190 nan 0.000 0.450 101 R N -0.239 119.956 120.500 -0.508 0.000 2.152 101 R HA -0.063 4.277 4.340 0.000 0.000 0.232 101 R C 2.172 178.323 176.300 -0.249 0.000 1.117 101 R CA 1.050 56.829 56.100 -0.536 0.000 0.981 101 R CB -0.782 28.858 30.300 -1.100 0.000 0.870 101 R HN 0.479 nan 8.270 nan 0.000 0.451 102 V N 0.745 120.415 119.914 -0.405 0.000 2.346 102 V HA -0.180 3.940 4.120 0.000 0.000 0.244 102 V C 2.157 178.305 176.094 0.090 0.000 1.037 102 V CA 1.363 63.535 62.300 -0.214 0.000 1.029 102 V CB -0.568 31.011 31.823 -0.407 0.000 0.663 102 V HN 0.019 nan 8.190 nan 0.000 0.454 103 F N 0.937 120.840 119.950 -0.078 0.000 2.087 103 F HA -0.250 4.277 4.527 0.000 0.000 0.299 103 F C 2.493 178.313 175.800 0.033 0.000 1.100 103 F CA 2.001 59.985 58.000 -0.027 0.000 1.226 103 F CB -1.603 37.360 39.000 -0.061 0.000 0.983 103 F HN 0.401 nan 8.300 nan 0.000 0.479 104 H N 0.250 119.412 119.070 0.153 0.000 2.267 104 H HA -0.142 4.414 4.556 0.000 0.000 0.297 104 H C 2.103 177.496 175.328 0.109 0.000 1.080 104 H CA 2.057 58.172 56.048 0.111 0.000 1.278 104 H CB -0.654 29.172 29.762 0.106 0.000 1.365 104 H HN 0.229 nan 8.280 nan 0.000 0.489 105 L N -0.308 120.880 121.223 -0.059 0.000 2.261 105 L HA -0.135 4.205 4.340 0.000 0.000 0.216 105 L C 2.000 178.846 176.870 -0.040 0.000 1.114 105 L CA 0.336 55.095 54.840 -0.135 0.000 0.777 105 L CB -0.289 41.759 42.059 -0.018 0.000 0.910 105 L HN 0.315 nan 8.230 nan 0.000 0.440 106 L N -0.530 120.724 121.223 0.051 0.000 2.313 106 L HA 0.049 4.389 4.340 0.000 0.000 0.214 106 L C 1.622 178.524 176.870 0.053 0.000 1.119 106 L CA 1.581 56.478 54.840 0.095 0.000 0.809 106 L CB -0.409 41.757 42.059 0.178 0.000 0.933 106 L HN 0.373 nan 8.230 nan 0.000 0.449 107 G N -2.067 106.742 108.800 0.014 0.000 2.192 107 G HA2 -0.194 3.766 3.960 0.000 0.000 0.193 107 G HA3 -0.194 3.766 3.960 0.000 0.000 0.193 107 G C 0.235 175.155 174.900 0.032 0.000 0.999 107 G CA -0.031 45.073 45.100 0.006 0.000 0.659 107 G HN 0.036 nan 8.290 nan 0.000 0.503 108 V N 2.327 122.271 119.914 0.050 0.000 2.673 108 V HA 0.354 4.474 4.120 0.000 0.000 0.303 108 V C 1.255 177.396 176.094 0.079 0.000 1.046 108 V CA 1.478 63.803 62.300 0.041 0.000 1.126 108 V CB 1.389 33.232 31.823 0.034 0.000 0.934 108 V HN 0.581 nan 8.190 nan 0.000 0.487 109 D N 1.259 121.693 120.400 0.057 0.000 2.500 109 D HA 0.114 4.754 4.640 0.000 0.000 0.217 109 D C 0.220 176.553 176.300 0.055 0.000 1.159 109 D CA -0.005 54.037 54.000 0.070 0.000 0.828 109 D CB 0.700 41.537 40.800 0.061 0.000 1.039 109 D HN 0.509 nan 8.370 nan 0.000 0.512 110 T N 0.448 115.026 114.554 0.039 0.000 2.956 110 T HA 0.539 4.889 4.350 0.000 0.000 0.312 110 T C -1.564 173.126 174.700 -0.017 0.000 1.151 110 T CA -0.721 61.399 62.100 0.033 0.000 1.024 110 T CB 2.251 71.163 68.868 0.072 0.000 1.140 110 T HN 0.112 nan 8.240 nan 0.000 0.473 111 L N 3.174 124.362 121.223 -0.059 0.000 2.406 111 L HA 0.837 5.177 4.340 0.000 0.000 0.272 111 L C -0.975 175.732 176.870 -0.271 0.000 0.980 111 L CA -0.775 53.998 54.840 -0.112 0.000 0.831 111 L CB 1.604 43.633 42.059 -0.050 0.000 1.253 111 L HN 0.566 nan 8.230 nan 0.000 0.406 112 V N 6.766 126.465 119.914 -0.357 0.000 2.398 112 V HA 0.823 4.943 4.120 0.000 0.000 0.286 112 V C -0.871 175.031 176.094 -0.320 0.000 1.026 112 V CA -0.112 61.803 62.300 -0.641 0.000 0.868 112 V CB 1.726 33.089 31.823 -0.767 0.000 0.982 112 V HN 0.804 nan 8.190 nan 0.000 0.443 113 V N 3.791 123.532 119.914 -0.288 0.000 2.555 113 V HA 0.972 5.092 4.120 0.000 0.000 0.302 113 V C -0.044 175.989 176.094 -0.101 0.000 1.038 113 V CA 0.279 62.487 62.300 -0.153 0.000 0.887 113 V CB 1.343 33.085 31.823 -0.135 0.000 0.991 113 V HN 1.176 nan 8.190 nan 0.000 0.434 114 T N 1.571 116.105 114.554 -0.034 0.000 2.916 114 T HA 0.874 5.224 4.350 0.000 0.000 0.292 114 T C -0.688 174.018 174.700 0.010 0.000 1.055 114 T CA -0.401 61.722 62.100 0.039 0.000 1.009 114 T CB 1.988 70.928 68.868 0.119 0.000 1.118 114 T HN 1.481 nan 8.240 nan 0.000 0.497 115 N N -0.567 118.159 118.700 0.044 0.000 3.046 115 N HA 0.603 5.343 4.740 0.000 0.000 0.243 115 N C -1.696 173.901 175.510 0.146 0.000 1.452 115 N CA -1.092 52.007 53.050 0.082 0.000 0.882 115 N CB 1.165 39.675 38.487 0.038 0.000 1.425 115 N HN 0.997 nan 8.380 nan 0.000 0.517 116 A N -0.376 122.562 122.820 0.197 0.000 2.304 116 A HA 0.921 5.241 4.320 0.000 0.000 0.323 116 A C -0.482 177.252 177.584 0.251 0.000 1.195 116 A CA -0.146 52.011 52.037 0.201 0.000 0.826 116 A CB 0.302 19.423 19.000 0.203 0.000 1.184 116 A HN 1.068 nan 8.150 nan 0.000 0.496 117 A N 1.534 124.494 122.820 0.234 0.000 2.485 117 A HA 0.905 5.225 4.320 0.000 0.000 0.292 117 A C 0.268 177.955 177.584 0.172 0.000 1.147 117 A CA -0.153 52.033 52.037 0.248 0.000 0.750 117 A CB 1.217 20.413 19.000 0.328 0.000 1.331 117 A HN 1.730 nan 8.150 nan 0.000 0.419 118 G N -0.885 107.990 108.800 0.126 0.000 2.477 118 G HA2 0.538 4.498 3.960 0.000 0.000 0.304 118 G HA3 0.538 4.498 3.960 0.000 0.000 0.304 118 G C 0.120 175.072 174.900 0.086 0.000 1.175 118 G CA -0.037 45.103 45.100 0.067 0.000 0.907 118 G HN 1.251 nan 8.290 nan 0.000 0.509 119 G N -0.550 108.293 108.800 0.072 0.000 2.335 119 G HA2 0.478 4.438 3.960 0.000 0.000 0.316 119 G HA3 0.478 4.438 3.960 0.000 0.000 0.316 119 G C 0.436 175.298 174.900 -0.062 0.000 1.129 119 G CA -0.516 44.633 45.100 0.082 0.000 0.899 119 G HN 0.455 nan 8.290 nan 0.000 0.448 120 L N 1.917 123.037 121.223 -0.171 0.000 2.445 120 L HA 0.216 4.556 4.340 0.000 0.000 0.207 120 L C 1.224 177.930 176.870 -0.273 0.000 1.053 120 L CA -0.240 54.489 54.840 -0.185 0.000 0.841 120 L CB 0.011 41.972 42.059 -0.163 0.000 1.074 120 L HN 0.434 nan 8.230 nan 0.000 0.479 121 N N 2.027 120.417 118.700 -0.516 0.000 2.452 121 N HA 0.009 4.749 4.740 0.000 0.000 0.266 121 N C -1.721 173.545 175.510 -0.405 0.000 1.209 121 N CA -1.391 51.323 53.050 -0.560 0.000 0.929 121 N CB 1.320 39.221 38.487 -0.976 0.000 1.063 121 N HN -0.024 nan 8.380 nan 0.000 0.472 122 P HA -0.164 nan 4.420 nan 0.000 0.219 122 P C 0.711 178.013 177.300 0.003 0.000 1.146 122 P CA 1.075 64.131 63.100 -0.074 0.000 0.808 122 P CB 0.410 32.076 31.700 -0.056 0.000 0.779 123 K N -0.599 119.813 120.400 0.019 0.000 2.113 123 K HA -0.076 4.244 4.320 0.000 0.000 0.208 123 K C 1.071 177.839 176.600 0.279 0.000 1.047 123 K CA 0.568 56.937 56.287 0.136 0.000 0.928 123 K CB -1.049 31.561 32.500 0.183 0.000 0.716 123 K HN 0.203 nan 8.250 nan 0.000 0.446 124 F N 2.038 121.983 119.950 -0.009 0.000 2.602 124 F HA 0.006 4.533 4.527 0.000 0.000 0.367 124 F C 0.739 176.534 175.800 -0.008 0.000 1.126 124 F CA -0.422 57.572 58.000 -0.009 0.000 1.321 124 F CB -0.106 38.889 39.000 -0.009 0.000 1.094 124 F HN -0.029 nan 8.300 nan 0.000 0.594 125 E N 0.760 121.046 120.200 0.143 0.000 2.238 125 E HA 0.457 4.807 4.350 0.000 0.000 0.267 125 E C -1.000 175.630 176.600 0.051 0.000 0.887 125 E CA -1.214 55.230 56.400 0.073 0.000 0.769 125 E CB 2.548 32.269 29.700 0.036 0.000 1.187 125 E HN 0.441 nan 8.360 nan 0.000 0.416 126 V N 1.644 121.584 119.914 0.043 0.000 2.763 126 V HA 0.413 4.533 4.120 0.000 0.000 0.306 126 V C 0.975 177.079 176.094 0.016 0.000 1.059 126 V CA 1.461 63.780 62.300 0.031 0.000 1.138 126 V CB 0.196 32.030 31.823 0.020 0.000 0.940 126 V HN 0.968 nan 8.190 nan 0.000 0.489 127 G N 3.710 112.516 108.800 0.010 0.000 2.308 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.221 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.221 127 G C -0.014 174.872 174.900 -0.025 0.000 1.032 127 G CA 0.165 45.268 45.100 0.005 0.000 0.623 127 G HN 0.970 nan 8.290 nan 0.000 0.506 128 D N 0.771 121.135 120.400 -0.060 0.000 2.478 128 D HA 0.370 5.010 4.640 0.000 0.000 0.234 128 D C 0.761 176.948 176.300 -0.189 0.000 1.154 128 D CA 0.594 54.499 54.000 -0.158 0.000 0.874 128 D CB 0.504 41.142 40.800 -0.269 0.000 1.198 128 D HN 0.380 nan 8.370 nan 0.000 0.455 129 I N 2.348 122.756 120.570 -0.269 0.000 2.382 129 I HA 0.189 4.359 4.170 0.000 0.000 0.286 129 I C -0.094 175.849 176.117 -0.290 0.000 1.002 129 I CA -0.475 60.692 61.300 -0.222 0.000 1.135 129 I CB 1.224 39.056 38.000 -0.280 0.000 1.288 129 I HN 0.146 nan 8.210 nan 0.000 0.448 130 M N 7.107 126.584 119.600 -0.204 0.000 2.129 130 M HA 0.344 4.824 4.480 0.000 0.000 0.348 130 M C -1.119 175.157 176.300 -0.039 0.000 1.116 130 M CA -0.731 54.438 55.300 -0.218 0.000 1.022 130 M CB 1.198 33.666 32.600 -0.220 0.000 1.599 130 M HN 0.403 nan 8.290 nan 0.000 0.449 131 L N 6.242 127.440 121.223 -0.042 0.000 2.416 131 L HA 0.311 4.651 4.340 0.000 0.000 0.272 131 L C -0.542 176.253 176.870 -0.126 0.000 1.161 131 L CA 0.176 54.988 54.840 -0.046 0.000 0.845 131 L CB 0.848 42.903 42.059 -0.006 0.000 1.119 131 L HN 0.754 nan 8.230 nan 0.000 0.464 132 I N 5.776 126.187 120.570 -0.265 0.000 2.322 132 I HA 0.158 4.328 4.170 0.000 0.000 0.292 132 I C 1.367 177.223 176.117 -0.435 0.000 1.060 132 I CA 0.038 61.098 61.300 -0.399 0.000 1.309 132 I CB 0.824 38.416 38.000 -0.679 0.000 1.415 132 I HN 0.645 nan 8.210 nan 0.000 0.492 133 R N 3.214 123.574 120.500 -0.234 0.000 2.156 133 R HA 0.096 4.436 4.340 0.000 0.000 0.207 133 R C 0.012 176.306 176.300 -0.012 0.000 1.040 133 R CA 0.801 56.855 56.100 -0.077 0.000 1.013 133 R CB 0.478 30.772 30.300 -0.009 0.000 0.931 133 R HN 0.644 nan 8.270 nan 0.000 0.465 134 D N -1.301 119.044 120.400 -0.093 0.000 2.665 134 D HA 0.170 4.810 4.640 0.000 0.000 0.287 134 D C -1.620 174.721 176.300 0.068 0.000 1.266 134 D CA -0.451 53.578 54.000 0.048 0.000 0.830 134 D CB 1.531 42.362 40.800 0.051 0.000 1.356 134 D HN 0.321 nan 8.370 nan 0.000 0.437 135 H N -0.939 118.251 119.070 0.199 0.000 2.895 135 H HA 0.643 5.199 4.556 0.000 0.000 0.373 135 H C -0.985 174.396 175.328 0.088 0.000 1.174 135 H CA -0.943 55.215 56.048 0.183 0.000 1.144 135 H CB 1.482 31.427 29.762 0.305 0.000 1.793 135 H HN 0.201 nan 8.280 nan 0.000 0.551 136 I N 2.781 123.502 120.570 0.253 0.000 2.382 136 I HA 0.051 4.221 4.170 0.000 0.000 0.285 136 I C -0.017 176.031 176.117 -0.117 0.000 1.007 136 I CA -0.671 60.661 61.300 0.054 0.000 1.142 136 I CB 1.271 39.274 38.000 0.004 0.000 1.289 136 I HN 0.532 nan 8.210 nan 0.000 0.453 137 N N 6.910 125.444 118.700 -0.277 0.000 3.188 137 N HA 0.096 4.836 4.740 0.000 0.000 0.279 137 N C 0.866 176.056 175.510 -0.533 0.000 1.213 137 N CA -0.210 52.606 53.050 -0.390 0.000 1.138 137 N CB 0.449 38.734 38.487 -0.337 0.000 1.417 137 N HN 0.490 nan 8.380 nan 0.000 0.526 138 L N 3.056 124.062 121.223 -0.362 0.000 1.997 138 L HA -0.084 4.256 4.340 0.000 0.000 0.216 138 L C -0.523 176.294 176.870 -0.087 0.000 1.074 138 L CA 1.973 56.687 54.840 -0.211 0.000 0.763 138 L CB -1.669 40.355 42.059 -0.059 0.000 0.890 138 L HN 0.372 nan 8.230 nan 0.000 0.434 139 P HA -0.110 nan 4.420 nan 0.000 0.215 139 P C 1.652 178.956 177.300 0.006 0.000 1.153 139 P CA 1.667 64.761 63.100 -0.010 0.000 0.853 139 P CB -0.227 31.462 31.700 -0.018 0.000 0.788 140 G N -0.921 107.848 108.800 -0.051 0.000 2.440 140 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 140 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 140 G C 1.206 176.187 174.900 0.136 0.000 1.154 140 G CA 0.405 45.507 45.100 0.003 0.000 0.767 140 G HN 0.103 nan 8.290 nan 0.000 0.552 141 F N 2.351 122.323 119.950 0.035 0.000 2.184 141 F HA -0.102 4.425 4.527 0.000 0.000 0.301 141 F C 2.621 178.439 175.800 0.030 0.000 1.076 141 F CA 1.080 59.102 58.000 0.036 0.000 1.295 141 F CB -0.509 38.511 39.000 0.033 0.000 1.026 141 F HN 0.200 nan 8.300 nan 0.000 0.494 142 S N -1.622 114.207 115.700 0.215 0.000 2.574 142 S HA 0.539 5.009 4.470 0.000 0.000 0.242 142 S C 1.554 176.207 174.600 0.088 0.000 0.982 142 S CA 0.162 58.437 58.200 0.126 0.000 0.977 142 S CB 0.339 63.600 63.200 0.102 0.000 0.814 142 S HN 0.535 nan 8.310 nan 0.000 0.464 143 G N 1.425 110.279 108.800 0.090 0.000 2.259 143 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 143 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 143 G C 0.259 175.192 174.900 0.056 0.000 1.001 143 G CA -0.490 44.651 45.100 0.068 0.000 0.627 143 G HN 0.385 nan 8.290 nan 0.000 0.501 144 Q N 1.536 121.366 119.800 0.049 0.000 3.159 144 Q HA 0.193 4.533 4.340 0.000 0.000 0.280 144 Q C -0.130 175.879 176.000 0.015 0.000 1.403 144 Q CA 0.150 55.972 55.803 0.031 0.000 0.957 144 Q CB -0.313 28.437 28.738 0.021 0.000 1.729 144 Q HN 0.581 nan 8.270 nan 0.000 0.551 145 N N 1.441 120.155 118.700 0.023 0.000 2.354 145 N HA 0.230 4.970 4.740 0.000 0.000 0.287 145 N C -1.974 173.539 175.510 0.006 0.000 1.016 145 N CA -1.874 51.179 53.050 0.005 0.000 0.871 145 N CB 2.007 40.505 38.487 0.018 0.000 1.299 145 N HN -0.034 nan 8.380 nan 0.000 0.482 146 P HA -0.112 nan 4.420 nan 0.000 0.218 146 P C 0.974 178.255 177.300 -0.032 0.000 1.146 146 P CA 0.669 63.764 63.100 -0.007 0.000 0.813 146 P CB 0.509 32.179 31.700 -0.051 0.000 0.778 147 L N -0.837 120.332 121.223 -0.089 0.000 2.612 147 L HA 0.178 4.518 4.340 0.000 0.000 0.230 147 L C 1.417 178.223 176.870 -0.107 0.000 1.140 147 L CA -0.265 54.473 54.840 -0.171 0.000 0.896 147 L CB -1.845 40.055 42.059 -0.264 0.000 1.065 147 L HN -0.046 nan 8.230 nan 0.000 0.447 148 R N 0.475 120.955 120.500 -0.034 0.000 2.491 148 R HA 0.450 4.790 4.340 0.000 0.000 0.283 148 R C 0.470 176.752 176.300 -0.029 0.000 1.072 148 R CA 0.879 56.970 56.100 -0.016 0.000 1.048 148 R CB 0.344 30.660 30.300 0.026 0.000 0.983 148 R HN 0.321 nan 8.270 nan 0.000 0.450 149 G N 3.708 112.483 108.800 -0.043 0.000 2.422 149 G HA2 -0.154 3.806 3.960 0.000 0.000 0.607 149 G HA3 -0.154 3.806 3.960 0.000 0.000 0.607 149 G C -2.702 172.161 174.900 -0.061 0.000 1.270 149 G CA -1.113 43.954 45.100 -0.055 0.000 0.992 149 G HN 0.544 nan 8.290 nan 0.000 0.499 150 P HA 0.275 nan 4.420 nan 0.000 0.266 150 P C -0.184 177.099 177.300 -0.030 0.000 1.195 150 P CA 0.108 63.185 63.100 -0.039 0.000 0.768 150 P CB 0.485 32.170 31.700 -0.025 0.000 0.838 151 N N 1.690 120.370 118.700 -0.033 0.000 2.456 151 N HA 0.138 4.878 4.740 0.000 0.000 0.288 151 N C -1.031 174.517 175.510 0.063 0.000 1.059 151 N CA -0.372 52.677 53.050 -0.002 0.000 0.946 151 N CB 0.671 39.131 38.487 -0.045 0.000 1.150 151 N HN 0.186 nan 8.380 nan 0.000 0.479 152 D N 2.322 122.821 120.400 0.165 0.000 2.427 152 D HA 0.096 4.736 4.640 0.000 0.000 0.226 152 D C 0.188 176.553 176.300 0.108 0.000 1.076 152 D CA -0.172 53.918 54.000 0.150 0.000 0.849 152 D CB 0.860 41.835 40.800 0.292 0.000 1.052 152 D HN 0.572 nan 8.370 nan 0.000 0.515 153 E N 2.463 122.665 120.200 0.003 0.000 2.401 153 E HA -0.141 4.209 4.350 0.000 0.000 0.199 153 E C 1.307 177.850 176.600 -0.095 0.000 1.023 153 E CA 0.477 56.856 56.400 -0.035 0.000 0.859 153 E CB 0.269 29.943 29.700 -0.045 0.000 0.780 153 E HN 0.484 nan 8.360 nan 0.000 0.523 154 R N -0.899 119.495 120.500 -0.178 0.000 2.276 154 R HA 0.009 4.349 4.340 0.000 0.000 0.203 154 R C 1.310 177.455 176.300 -0.259 0.000 1.017 154 R CA 0.516 56.434 56.100 -0.304 0.000 1.010 154 R CB 0.111 30.014 30.300 -0.661 0.000 0.900 154 R HN 0.088 nan 8.270 nan 0.000 0.469 155 F N -1.295 118.609 119.950 -0.077 0.000 2.514 155 F HA 0.354 4.881 4.527 0.000 0.000 0.281 155 F C 1.294 176.804 175.800 -0.484 0.000 1.060 155 F CA 0.646 58.542 58.000 -0.173 0.000 1.397 155 F CB 0.616 39.585 39.000 -0.053 0.000 1.129 155 F HN 0.007 nan 8.300 nan 0.000 0.620 156 G N -1.081 107.510 108.800 -0.348 0.000 2.341 156 G HA2 0.201 4.161 3.960 0.000 0.000 0.299 156 G HA3 0.201 4.161 3.960 0.000 0.000 0.299 156 G C -1.838 172.951 174.900 -0.186 0.000 1.274 156 G CA -0.847 43.880 45.100 -0.622 0.000 0.853 156 G HN -0.197 nan 8.290 nan 0.000 0.493 157 D N -0.313 120.047 120.400 -0.067 0.000 2.387 157 D HA 0.331 4.971 4.640 0.000 0.000 0.251 157 D C 1.192 177.566 176.300 0.122 0.000 1.141 157 D CA -0.663 53.377 54.000 0.066 0.000 0.987 157 D CB 1.623 42.458 40.800 0.059 0.000 1.116 157 D HN 0.243 nan 8.370 nan 0.000 0.491 158 R N 0.471 120.930 120.500 -0.068 0.000 2.070 158 R HA -0.059 4.281 4.340 0.000 0.000 0.233 158 R C 0.376 176.391 176.300 -0.475 0.000 1.137 158 R CA 1.114 56.981 56.100 -0.388 0.000 0.945 158 R CB -0.310 29.526 30.300 -0.773 0.000 0.845 158 R HN 0.363 nan 8.270 nan 0.000 0.430 159 F N 2.925 122.913 119.950 0.063 0.000 2.387 159 F HA 0.352 4.880 4.527 0.000 0.000 0.332 159 F C -1.628 174.208 175.800 0.060 0.000 1.174 159 F CA -2.257 55.773 58.000 0.051 0.000 1.257 159 F CB 0.340 39.362 39.000 0.037 0.000 1.569 159 F HN 0.009 nan 8.300 nan 0.000 0.554 160 P HA 0.366 nan 4.420 nan 0.000 0.274 160 P C -0.703 176.668 177.300 0.119 0.000 1.237 160 P CA -0.325 62.863 63.100 0.147 0.000 0.793 160 P CB 1.513 33.317 31.700 0.173 0.000 0.977 161 A N 2.445 125.312 122.820 0.078 0.000 2.305 161 A HA 0.533 4.853 4.320 0.000 0.000 0.322 161 A C 0.718 178.315 177.584 0.020 0.000 1.187 161 A CA -0.572 51.497 52.037 0.054 0.000 0.825 161 A CB 0.616 19.640 19.000 0.039 0.000 1.164 161 A HN 0.448 nan 8.150 nan 0.000 0.498 162 M N 1.571 121.178 119.600 0.012 0.000 2.313 162 M HA 0.090 4.570 4.480 0.000 0.000 0.273 162 M C 1.586 177.844 176.300 -0.070 0.000 1.049 162 M CA 0.354 55.628 55.300 -0.044 0.000 1.004 162 M CB -0.884 31.707 32.600 -0.015 0.000 1.461 162 M HN 0.717 nan 8.290 nan 0.000 0.514 163 S N 2.315 118.002 115.700 -0.022 0.000 2.380 163 S HA -0.166 4.304 4.470 0.000 0.000 0.229 163 S C 0.934 175.518 174.600 -0.027 0.000 1.043 163 S CA 2.112 60.304 58.200 -0.013 0.000 1.038 163 S CB -0.423 62.780 63.200 0.005 0.000 0.872 163 S HN 0.650 nan 8.310 nan 0.000 0.456 164 D N -0.063 120.314 120.400 -0.039 0.000 2.892 164 D HA 0.576 5.216 4.640 0.000 0.000 0.291 164 D C 0.725 176.967 176.300 -0.096 0.000 1.341 164 D CA 0.161 54.137 54.000 -0.041 0.000 0.844 164 D CB -0.066 40.721 40.800 -0.021 0.000 1.093 164 D HN 0.182 nan 8.370 nan 0.000 0.480 165 A N -0.066 122.635 122.820 -0.198 0.000 1.873 165 A HA -0.084 4.236 4.320 0.000 0.000 0.215 165 A C 0.390 177.688 177.584 -0.477 0.000 1.186 165 A CA 0.630 52.433 52.037 -0.389 0.000 0.616 165 A CB -0.811 17.825 19.000 -0.606 0.000 0.823 165 A HN 0.351 nan 8.150 nan 0.000 0.442 166 Y N 1.451 121.731 120.300 -0.034 0.000 2.616 166 Y HA 0.320 4.870 4.550 0.000 0.000 0.350 166 Y C 0.234 176.140 175.900 0.011 0.000 1.119 166 Y CA -1.316 56.778 58.100 -0.009 0.000 1.467 166 Y CB -0.775 37.668 38.460 -0.027 0.000 1.287 166 Y HN 0.369 nan 8.280 nan 0.000 0.504 167 D N 2.507 122.957 120.400 0.084 0.000 2.923 167 D HA -0.168 4.472 4.640 0.000 0.000 0.220 167 D C 1.554 177.892 176.300 0.062 0.000 1.099 167 D CA 0.567 54.608 54.000 0.069 0.000 0.807 167 D CB 0.765 41.619 40.800 0.090 0.000 1.155 167 D HN 0.593 nan 8.370 nan 0.000 0.524 168 R N 2.448 122.970 120.500 0.038 0.000 2.070 168 R HA -0.172 4.168 4.340 0.000 0.000 0.232 168 R C 1.640 177.944 176.300 0.006 0.000 1.138 168 R CA 1.945 58.062 56.100 0.027 0.000 0.936 168 R CB -0.473 29.840 30.300 0.022 0.000 0.839 168 R HN 0.595 nan 8.270 nan 0.000 0.429 169 T N 1.746 116.299 114.554 -0.001 0.000 2.597 169 T HA -0.223 4.127 4.350 0.000 0.000 0.267 169 T C 1.832 176.497 174.700 -0.057 0.000 1.053 169 T CA 1.978 64.067 62.100 -0.018 0.000 1.165 169 T CB -0.185 68.674 68.868 -0.014 0.000 0.863 169 T HN 0.216 nan 8.240 nan 0.000 0.427 170 M N 0.851 120.388 119.600 -0.104 0.000 2.346 170 M HA -0.018 4.462 4.480 0.000 0.000 0.263 170 M C 2.167 178.326 176.300 -0.235 0.000 1.064 170 M CA 1.262 56.398 55.300 -0.273 0.000 1.083 170 M CB -1.042 31.267 32.600 -0.485 0.000 1.399 170 M HN 0.262 nan 8.290 nan 0.000 0.435 171 R N -0.224 120.219 120.500 -0.095 0.000 2.119 171 R HA -0.080 4.260 4.340 0.000 0.000 0.222 171 R C 2.209 178.512 176.300 0.005 0.000 1.088 171 R CA 0.745 56.825 56.100 -0.033 0.000 0.984 171 R CB -0.046 30.258 30.300 0.006 0.000 0.884 171 R HN 0.488 nan 8.270 nan 0.000 0.447 172 Q N 0.670 120.470 119.800 -0.001 0.000 1.990 172 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 172 Q C 2.014 178.034 176.000 0.034 0.000 0.980 172 Q CA 1.082 56.898 55.803 0.022 0.000 0.832 172 Q CB -0.371 28.375 28.738 0.014 0.000 0.897 172 Q HN 0.216 nan 8.270 nan 0.000 0.427 173 R N 0.986 121.483 120.500 -0.005 0.000 2.133 173 R HA -0.108 4.232 4.340 0.000 0.000 0.247 173 R C 2.095 178.429 176.300 0.057 0.000 1.151 173 R CA 1.500 57.597 56.100 -0.004 0.000 0.971 173 R CB -1.047 29.204 30.300 -0.082 0.000 0.866 173 R HN 0.351 nan 8.270 nan 0.000 0.447 174 A N 1.060 123.924 122.820 0.073 0.000 1.898 174 A HA 0.009 4.329 4.320 0.000 0.000 0.214 174 A C 2.455 180.287 177.584 0.414 0.000 1.183 174 A CA 0.576 52.791 52.037 0.298 0.000 0.622 174 A CB -0.421 18.792 19.000 0.355 0.000 0.824 174 A HN 0.157 nan 8.150 nan 0.000 0.444 175 L N 0.621 121.982 121.223 0.230 0.000 2.042 175 L HA -0.248 4.092 4.340 0.000 0.000 0.210 175 L C 3.051 180.061 176.870 0.233 0.000 1.076 175 L CA 1.835 56.787 54.840 0.186 0.000 0.749 175 L CB -0.463 41.658 42.059 0.104 0.000 0.893 175 L HN 0.593 nan 8.230 nan 0.000 0.432 176 S N -1.980 113.832 115.700 0.186 0.000 2.335 176 S HA -0.160 4.310 4.470 0.000 0.000 0.217 176 S C 1.941 176.661 174.600 0.199 0.000 1.032 176 S CA 1.346 59.641 58.200 0.157 0.000 0.985 176 S CB -0.952 62.306 63.200 0.096 0.000 0.896 176 S HN 0.281 nan 8.310 nan 0.000 0.445 177 T N 1.260 115.953 114.554 0.233 0.000 2.751 177 T HA -0.182 4.168 4.350 0.000 0.000 0.268 177 T C 1.216 176.123 174.700 0.345 0.000 1.045 177 T CA 1.562 63.823 62.100 0.268 0.000 1.142 177 T CB -0.587 68.464 68.868 0.306 0.000 0.851 177 T HN 0.572 nan 8.240 nan 0.000 0.474 178 W N 1.774 123.179 121.300 0.176 0.000 2.354 178 W HA -0.162 4.498 4.660 0.000 0.000 0.315 178 W C 2.015 178.511 176.519 -0.038 0.000 1.206 178 W CA 1.225 58.542 57.345 -0.047 0.000 1.290 178 W CB -0.151 29.221 29.460 -0.148 0.000 1.152 178 W HN 0.267 nan 8.180 nan 0.000 0.489 179 K N 0.216 120.669 120.400 0.089 0.000 2.057 179 K HA -0.296 4.024 4.320 0.000 0.000 0.207 179 K C 2.118 178.683 176.600 -0.059 0.000 1.049 179 K CA 1.991 58.268 56.287 -0.018 0.000 0.931 179 K CB -0.735 31.802 32.500 0.062 0.000 0.714 179 K HN 0.280 nan 8.250 nan 0.000 0.440 180 Q N 1.326 121.123 119.800 -0.004 0.000 2.062 180 Q HA -0.247 4.093 4.340 0.000 0.000 0.209 180 Q C 1.932 177.891 176.000 -0.069 0.000 0.996 180 Q CA 2.255 58.050 55.803 -0.014 0.000 0.859 180 Q CB -0.312 28.440 28.738 0.024 0.000 0.920 180 Q HN 0.294 nan 8.270 nan 0.000 0.415 181 M N -0.021 119.508 119.600 -0.118 0.000 2.374 181 M HA 0.055 4.535 4.480 0.000 0.000 0.264 181 M C 1.048 177.195 176.300 -0.255 0.000 1.067 181 M CA 0.952 56.136 55.300 -0.194 0.000 1.103 181 M CB -0.210 32.217 32.600 -0.289 0.000 1.402 181 M HN 0.500 nan 8.290 nan 0.000 0.444 182 G N 2.192 110.832 108.800 -0.268 0.000 2.367 182 G HA2 -0.242 3.718 3.960 0.000 0.000 0.295 182 G HA3 -0.242 3.718 3.960 0.000 0.000 0.295 182 G C -0.202 174.504 174.900 -0.324 0.000 1.019 182 G CA 0.039 44.996 45.100 -0.237 0.000 1.224 182 G HN 0.637 nan 8.290 nan 0.000 0.510 183 E N 0.609 120.470 120.200 -0.565 0.000 2.354 183 E HA 0.152 4.502 4.350 0.000 0.000 0.252 183 E C 1.332 177.753 176.600 -0.298 0.000 1.330 183 E CA -0.176 55.879 56.400 -0.576 0.000 1.658 183 E CB 0.076 29.135 29.700 -1.069 0.000 1.460 183 E HN 0.549 nan 8.360 nan 0.000 0.435 184 Q N -0.340 119.366 119.800 -0.156 0.000 2.108 184 Q HA -0.314 4.026 4.340 0.000 0.000 0.376 184 Q C 0.712 176.739 176.000 0.044 0.000 1.048 184 Q CA 1.505 57.281 55.803 -0.045 0.000 0.965 184 Q CB -1.110 27.608 28.738 -0.034 0.000 2.066 184 Q HN 0.377 nan 8.270 nan 0.000 0.828 185 R N 3.166 123.726 120.500 0.100 0.000 2.489 185 R HA 0.115 4.455 4.340 0.000 0.000 0.287 185 R C -0.200 176.320 176.300 0.367 0.000 1.053 185 R CA 0.281 56.479 56.100 0.163 0.000 1.036 185 R CB 0.385 30.759 30.300 0.123 0.000 0.966 185 R HN 0.398 nan 8.270 nan 0.000 0.432 186 E N 3.286 123.632 120.200 0.244 0.000 2.338 186 E HA 0.034 4.384 4.350 0.000 0.000 0.272 186 E C -0.635 175.848 176.600 -0.196 0.000 1.029 186 E CA -0.566 55.976 56.400 0.236 0.000 0.872 186 E CB 0.542 30.313 29.700 0.119 0.000 1.015 186 E HN 0.448 nan 8.360 nan 0.000 0.417 187 L N 4.720 125.400 121.223 -0.905 0.000 2.615 187 L HA 0.005 4.345 4.340 0.000 0.000 0.271 187 L C -0.024 176.543 176.870 -0.505 0.000 1.183 187 L CA 0.608 54.746 54.840 -1.170 0.000 0.933 187 L CB 0.126 41.317 42.059 -1.446 0.000 1.199 187 L HN 0.531 nan 8.230 nan 0.000 0.487 188 Q N 4.159 123.699 119.800 -0.433 0.000 2.526 188 Q HA 0.270 4.610 4.340 0.000 0.000 0.207 188 Q C -0.404 175.481 176.000 -0.192 0.000 1.078 188 Q CA -0.047 55.569 55.803 -0.312 0.000 1.041 188 Q CB 0.661 29.052 28.738 -0.578 0.000 1.228 188 Q HN 0.790 nan 8.270 nan 0.000 0.603 189 E N -1.756 118.402 120.200 -0.070 0.000 2.422 189 E HA 0.520 4.870 4.350 0.000 0.000 0.289 189 E C -1.354 175.315 176.600 0.114 0.000 0.985 189 E CA -0.194 56.208 56.400 0.004 0.000 0.812 189 E CB 1.273 30.971 29.700 -0.003 0.000 1.226 189 E HN 0.725 nan 8.360 nan 0.000 0.419 190 G N 1.208 110.072 108.800 0.107 0.000 2.435 190 G HA2 0.323 4.283 3.960 0.000 0.000 0.296 190 G HA3 0.323 4.283 3.960 0.000 0.000 0.296 190 G C -1.277 173.668 174.900 0.075 0.000 1.240 190 G CA -0.434 44.745 45.100 0.133 0.000 0.872 190 G HN 0.357 nan 8.290 nan 0.000 0.480 191 T N 0.568 115.169 114.554 0.080 0.000 2.771 191 T HA 0.502 4.852 4.350 0.000 0.000 0.281 191 T C -1.386 173.380 174.700 0.110 0.000 0.982 191 T CA 0.006 62.149 62.100 0.071 0.000 0.978 191 T CB 1.267 70.164 68.868 0.049 0.000 0.930 191 T HN 0.474 nan 8.240 nan 0.000 0.447 192 Y N 3.871 124.171 120.300 0.001 0.000 2.335 192 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 192 Y C -0.378 175.547 175.900 0.043 0.000 0.987 192 Y CA -0.844 57.267 58.100 0.020 0.000 1.140 192 Y CB 0.853 39.301 38.460 -0.020 0.000 1.173 192 Y HN 0.429 nan 8.280 nan 0.000 0.486 193 V N 9.366 129.004 119.914 -0.460 0.000 2.350 193 V HA 0.323 4.443 4.120 0.000 0.000 0.276 193 V C -0.235 175.569 176.094 -0.484 0.000 1.028 193 V CA -0.685 61.422 62.300 -0.322 0.000 0.860 193 V CB 0.732 32.441 31.823 -0.189 0.000 0.990 193 V HN 0.981 nan 8.190 nan 0.000 0.453 194 M N 7.044 126.496 119.600 -0.247 0.000 2.241 194 M HA 0.593 5.073 4.480 0.000 0.000 0.335 194 M C -1.414 174.833 176.300 -0.088 0.000 1.122 194 M CA 0.185 55.417 55.300 -0.114 0.000 1.164 194 M CB 1.418 34.024 32.600 0.010 0.000 1.459 194 M HN 0.552 nan 8.290 nan 0.000 0.461 195 V N 3.552 123.452 119.914 -0.024 0.000 2.924 195 V HA 0.634 4.754 4.120 0.000 0.000 0.300 195 V C -0.267 175.862 176.094 0.058 0.000 1.227 195 V CA -0.317 61.983 62.300 0.001 0.000 0.954 195 V CB 1.877 33.692 31.823 -0.013 0.000 1.055 195 V HN 1.122 nan 8.190 nan 0.000 0.429 196 A N 3.518 126.375 122.820 0.062 0.000 3.591 196 A HA 0.882 5.202 4.320 0.000 0.000 0.163 196 A C 1.032 178.677 177.584 0.101 0.000 1.876 196 A CA 0.132 52.235 52.037 0.111 0.000 1.380 196 A CB -0.899 18.149 19.000 0.079 0.000 1.777 196 A HN 2.460 nan 8.150 nan 0.000 0.720 197 G N -0.226 108.626 108.800 0.086 0.000 3.325 197 G HA2 -0.114 3.846 3.960 0.000 0.000 0.420 197 G HA3 -0.114 3.846 3.960 0.000 0.000 0.420 197 G C -0.991 173.854 174.900 -0.092 0.000 0.488 197 G CA 0.115 45.224 45.100 0.014 0.000 1.199 197 G HN 0.544 nan 8.290 nan 0.000 0.558 198 P HA -0.076 nan 4.420 nan 0.000 0.222 198 P C 1.215 178.201 177.300 -0.524 0.000 1.147 198 P CA 1.249 64.011 63.100 -0.562 0.000 0.790 198 P CB -0.096 31.257 31.700 -0.577 0.000 0.780 199 S N -0.369 115.140 115.700 -0.318 0.000 2.584 199 S HA 0.219 4.689 4.470 0.000 0.000 0.270 199 S C 0.106 174.546 174.600 -0.266 0.000 1.346 199 S CA -0.581 57.448 58.200 -0.285 0.000 1.018 199 S CB -0.121 63.005 63.200 -0.124 0.000 0.899 199 S HN -0.144 nan 8.310 nan 0.000 0.542 200 F N 1.117 121.035 119.950 -0.053 0.000 2.378 200 F HA 0.430 4.957 4.527 0.000 0.000 0.319 200 F C 1.132 176.916 175.800 -0.026 0.000 1.155 200 F CA -1.074 56.905 58.000 -0.035 0.000 1.157 200 F CB 0.214 39.201 39.000 -0.022 0.000 1.252 200 F HN 0.568 nan 8.300 nan 0.000 0.550 201 E N -0.422 119.913 120.200 0.225 0.000 2.428 201 E HA 0.256 4.606 4.350 0.000 0.000 0.257 201 E C 0.042 176.679 176.600 0.062 0.000 1.197 201 E CA -0.092 56.365 56.400 0.096 0.000 0.974 201 E CB 0.170 29.903 29.700 0.056 0.000 0.976 201 E HN 0.573 nan 8.360 nan 0.000 0.463 202 T N -2.990 111.582 114.554 0.029 0.000 2.950 202 T HA 0.292 4.642 4.350 0.000 0.000 0.288 202 T C 1.048 175.724 174.700 -0.040 0.000 1.035 202 T CA -0.858 61.252 62.100 0.016 0.000 1.028 202 T CB 1.067 69.959 68.868 0.039 0.000 1.109 202 T HN 0.088 nan 8.240 nan 0.000 0.514 203 V N 1.623 121.474 119.914 -0.105 0.000 2.317 203 V HA -0.199 3.921 4.120 0.000 0.000 0.251 203 V C 3.087 179.062 176.094 -0.197 0.000 1.065 203 V CA 2.656 64.800 62.300 -0.260 0.000 1.049 203 V CB -1.559 29.866 31.823 -0.663 0.000 0.651 203 V HN 1.072 nan 8.190 nan 0.000 0.450 204 A N -0.704 122.061 122.820 -0.091 0.000 1.898 204 A HA -0.214 4.106 4.320 0.000 0.000 0.216 204 A C 2.172 179.748 177.584 -0.013 0.000 1.181 204 A CA 1.721 53.749 52.037 -0.015 0.000 0.620 204 A CB -0.422 18.621 19.000 0.072 0.000 0.819 204 A HN 0.636 nan 8.150 nan 0.000 0.442 205 E N -1.015 119.181 120.200 -0.007 0.000 2.077 205 E HA -0.191 4.159 4.350 0.000 0.000 0.193 205 E C 2.026 178.614 176.600 -0.020 0.000 0.989 205 E CA 1.096 57.495 56.400 -0.001 0.000 0.800 205 E CB -0.407 29.299 29.700 0.011 0.000 0.746 205 E HN 0.623 nan 8.360 nan 0.000 0.452 206 C N 0.776 120.052 119.300 -0.039 0.000 2.401 206 C HA -0.157 4.303 4.460 0.000 0.000 0.276 206 C C 2.582 177.534 174.990 -0.063 0.000 1.233 206 C CA 1.014 59.997 59.018 -0.058 0.000 1.753 206 C CB -0.827 26.863 27.740 -0.084 0.000 2.029 206 C HN 0.354 nan 8.230 nan 0.000 0.478 207 R N -0.098 120.363 120.500 -0.064 0.000 2.153 207 R HA -0.062 4.278 4.340 0.000 0.000 0.218 207 R C 2.090 178.373 176.300 -0.029 0.000 1.072 207 R CA 1.431 57.499 56.100 -0.053 0.000 0.990 207 R CB -0.401 29.868 30.300 -0.052 0.000 0.889 207 R HN 0.627 nan 8.270 nan 0.000 0.452 208 V N -0.207 119.697 119.914 -0.017 0.000 2.453 208 V HA -0.121 3.999 4.120 0.000 0.000 0.247 208 V C 1.718 177.809 176.094 -0.005 0.000 1.048 208 V CA 1.449 63.748 62.300 -0.002 0.000 1.049 208 V CB -0.254 31.576 31.823 0.011 0.000 0.672 208 V HN 0.082 nan 8.190 nan 0.000 0.457 209 L N 0.894 122.107 121.223 -0.017 0.000 2.131 209 L HA -0.121 4.219 4.340 0.000 0.000 0.210 209 L C 2.723 179.570 176.870 -0.039 0.000 1.092 209 L CA 2.331 57.154 54.840 -0.027 0.000 0.759 209 L CB -1.617 40.416 42.059 -0.044 0.000 0.903 209 L HN 0.633 nan 8.230 nan 0.000 0.435 210 Q N 0.355 120.127 119.800 -0.047 0.000 1.967 210 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 210 Q C 2.117 178.096 176.000 -0.036 0.000 0.985 210 Q CA 1.835 57.603 55.803 -0.057 0.000 0.839 210 Q CB -0.000 28.702 28.738 -0.059 0.000 0.906 210 Q HN 0.405 nan 8.270 nan 0.000 0.423 211 K N 0.234 120.621 120.400 -0.022 0.000 2.015 211 K HA -0.193 4.127 4.320 0.000 0.000 0.216 211 K C 2.141 178.742 176.600 0.002 0.000 1.052 211 K CA 1.682 57.964 56.287 -0.008 0.000 0.937 211 K CB -0.342 32.158 32.500 -0.000 0.000 0.719 211 K HN 0.159 nan 8.250 nan 0.000 0.446 212 L N -0.317 120.914 121.223 0.012 0.000 2.270 212 L HA -0.156 4.184 4.340 0.000 0.000 0.217 212 L C 1.484 178.370 176.870 0.027 0.000 1.107 212 L CA 2.193 57.053 54.840 0.034 0.000 0.772 212 L CB -1.428 40.660 42.059 0.048 0.000 0.902 212 L HN 0.679 nan 8.230 nan 0.000 0.439 213 G N -2.284 106.516 108.800 0.001 0.000 2.131 213 G HA2 -0.082 3.878 3.960 0.000 0.000 0.201 213 G HA3 -0.082 3.878 3.960 0.000 0.000 0.201 213 G C 0.358 175.247 174.900 -0.019 0.000 1.000 213 G CA 0.071 45.167 45.100 -0.006 0.000 0.680 213 G HN 0.710 nan 8.290 nan 0.000 0.514 214 A N -0.384 122.412 122.820 -0.039 0.000 2.310 214 A HA 0.715 5.035 4.320 0.000 0.000 0.299 214 A C 0.874 178.394 177.584 -0.106 0.000 1.147 214 A CA 0.282 52.285 52.037 -0.057 0.000 0.818 214 A CB 0.693 19.649 19.000 -0.073 0.000 1.096 214 A HN 0.112 nan 8.150 nan 0.000 0.495 215 D N 0.340 120.677 120.400 -0.105 0.000 2.379 215 D HA 0.309 4.949 4.640 0.000 0.000 0.218 215 D C 0.588 176.776 176.300 -0.187 0.000 1.006 215 D CA 1.370 55.222 54.000 -0.247 0.000 0.893 215 D CB 0.602 41.295 40.800 -0.178 0.000 1.019 215 D HN 0.665 nan 8.370 nan 0.000 0.503 216 A N 0.518 123.338 122.820 -0.000 0.000 2.454 216 A HA 0.610 4.930 4.320 0.000 0.000 0.302 216 A C -1.233 176.269 177.584 -0.137 0.000 1.079 216 A CA -0.557 51.515 52.037 0.058 0.000 0.731 216 A CB 2.476 21.642 19.000 0.275 0.000 1.299 216 A HN -0.063 nan 8.150 nan 0.000 0.413 217 V N 0.880 120.715 119.914 -0.132 0.000 2.656 217 V HA 0.897 5.017 4.120 0.000 0.000 0.307 217 V C 0.227 176.227 176.094 -0.156 0.000 1.051 217 V CA 0.713 62.873 62.300 -0.233 0.000 0.893 217 V CB 1.736 33.501 31.823 -0.096 0.000 0.999 217 V HN 1.729 nan 8.190 nan 0.000 0.426 218 G N 4.444 113.089 108.800 -0.258 0.000 2.721 218 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 218 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 218 G C -0.784 174.209 174.900 0.156 0.000 1.383 218 G CA -0.609 44.551 45.100 0.101 0.000 0.788 218 G HN 0.644 nan 8.290 nan 0.000 0.500 219 M N 1.082 120.865 119.600 0.306 0.000 2.705 219 M HA 0.326 4.806 4.480 0.000 0.000 0.387 219 M C 0.185 176.661 176.300 0.293 0.000 1.204 219 M CA -0.276 55.209 55.300 0.307 0.000 0.905 219 M CB 0.827 33.695 32.600 0.446 0.000 1.394 219 M HN 0.591 nan 8.290 nan 0.000 0.515 220 S N -2.897 112.959 115.700 0.259 0.000 2.873 220 S HA 0.648 5.118 4.470 0.000 0.000 0.303 220 S C 0.444 175.081 174.600 0.062 0.000 1.222 220 S CA 0.094 58.340 58.200 0.076 0.000 0.923 220 S CB 1.829 64.986 63.200 -0.072 0.000 1.286 220 S HN 0.181 nan 8.310 nan 0.000 0.571 221 T N 0.223 114.729 114.554 -0.080 0.000 13.097 221 T HA -0.276 4.074 4.350 0.000 0.000 0.418 221 T C 1.376 176.025 174.700 -0.086 0.000 1.446 221 T CA 1.758 63.776 62.100 -0.136 0.000 2.371 221 T CB -2.131 66.537 68.868 -0.334 0.000 2.810 221 T HN 1.051 nan 8.240 nan 0.000 0.655 222 V N 3.109 122.991 119.914 -0.054 0.000 2.317 222 V HA -0.182 3.938 4.120 0.000 0.000 0.251 222 V C -0.263 175.756 176.094 -0.125 0.000 1.065 222 V CA 2.850 65.063 62.300 -0.145 0.000 1.049 222 V CB -1.664 29.951 31.823 -0.347 0.000 0.651 222 V HN 0.450 nan 8.190 nan 0.000 0.450 223 P HA -0.135 nan 4.420 nan 0.000 0.215 223 P C 1.590 178.829 177.300 -0.100 0.000 1.157 223 P CA 1.425 64.467 63.100 -0.097 0.000 0.868 223 P CB -0.012 31.632 31.700 -0.093 0.000 0.788 224 E N -0.739 119.396 120.200 -0.110 0.000 2.077 224 E HA -0.128 4.222 4.350 0.000 0.000 0.193 224 E C 2.030 178.572 176.600 -0.097 0.000 0.989 224 E CA 1.005 57.334 56.400 -0.118 0.000 0.800 224 E CB -1.186 28.438 29.700 -0.126 0.000 0.746 224 E HN -0.017 nan 8.360 nan 0.000 0.452 225 V N 1.147 121.019 119.914 -0.071 0.000 2.255 225 V HA -0.283 3.837 4.120 0.000 0.000 0.247 225 V C 2.192 178.242 176.094 -0.074 0.000 1.051 225 V CA 1.704 63.961 62.300 -0.073 0.000 1.018 225 V CB -0.452 31.368 31.823 -0.005 0.000 0.641 225 V HN 0.292 nan 8.190 nan 0.000 0.445 226 I N 0.512 121.063 120.570 -0.032 0.000 2.118 226 I HA -0.253 3.917 4.170 0.000 0.000 0.241 226 I C 2.545 178.634 176.117 -0.047 0.000 1.070 226 I CA 2.273 63.561 61.300 -0.021 0.000 1.327 226 I CB -0.567 37.421 38.000 -0.020 0.000 1.034 226 I HN 0.409 nan 8.210 nan 0.000 0.405 227 V N -0.198 119.665 119.914 -0.085 0.000 2.809 227 V HA -0.046 4.074 4.120 0.000 0.000 0.256 227 V C 2.425 178.460 176.094 -0.099 0.000 1.080 227 V CA 1.438 63.676 62.300 -0.103 0.000 1.102 227 V CB -0.446 31.268 31.823 -0.181 0.000 0.705 227 V HN 0.322 nan 8.190 nan 0.000 0.475 228 A N 1.120 123.881 122.820 -0.099 0.000 1.855 228 A HA -0.099 4.221 4.320 0.000 0.000 0.215 228 A C 2.342 179.876 177.584 -0.083 0.000 1.191 228 A CA 1.665 53.647 52.037 -0.092 0.000 0.613 228 A CB -0.579 18.370 19.000 -0.084 0.000 0.829 228 A HN 0.504 nan 8.150 nan 0.000 0.442 229 R N -0.591 119.866 120.500 -0.072 0.000 2.083 229 R HA -0.153 4.187 4.340 0.000 0.000 0.237 229 R C 2.137 178.421 176.300 -0.028 0.000 1.137 229 R CA 1.646 57.711 56.100 -0.059 0.000 0.951 229 R CB -1.468 28.797 30.300 -0.058 0.000 0.851 229 R HN 0.852 nan 8.270 nan 0.000 0.434 230 H N 0.089 119.093 119.070 -0.110 0.000 2.390 230 H HA -0.142 4.414 4.556 0.000 0.000 0.298 230 H C 1.613 176.868 175.328 -0.122 0.000 1.106 230 H CA 1.899 57.885 56.048 -0.104 0.000 1.297 230 H CB 0.268 29.955 29.762 -0.124 0.000 1.375 230 H HN 0.172 nan 8.280 nan 0.000 0.509 231 C N -0.488 118.688 119.300 -0.208 0.000 2.467 231 C HA 0.153 4.613 4.460 0.000 0.000 0.279 231 C C 1.885 176.718 174.990 -0.262 0.000 1.347 231 C CA 0.923 59.722 59.018 -0.365 0.000 1.748 231 C CB -0.309 27.174 27.740 -0.428 0.000 1.977 231 C HN 0.891 nan 8.230 nan 0.000 0.501 232 G N -0.506 108.208 108.800 -0.143 0.000 2.141 232 G HA2 -0.127 3.833 3.960 0.000 0.000 0.164 232 G HA3 -0.127 3.833 3.960 0.000 0.000 0.164 232 G C -0.360 174.522 174.900 -0.030 0.000 1.009 232 G CA -0.517 44.539 45.100 -0.072 0.000 0.677 232 G HN 0.298 nan 8.290 nan 0.000 0.508 233 L N 0.873 122.073 121.223 -0.038 0.000 2.371 233 L HA 0.580 4.920 4.340 0.000 0.000 0.272 233 L C 1.247 178.109 176.870 -0.012 0.000 1.124 233 L CA -0.561 54.276 54.840 -0.005 0.000 0.816 233 L CB 0.959 43.015 42.059 -0.005 0.000 1.129 233 L HN 0.390 nan 8.230 nan 0.000 0.448 234 R N 2.153 122.663 120.500 0.016 0.000 2.491 234 R HA 0.530 4.870 4.340 0.000 0.000 0.283 234 R C -1.481 174.834 176.300 0.026 0.000 1.072 234 R CA -0.279 55.841 56.100 0.034 0.000 1.048 234 R CB 0.623 30.968 30.300 0.075 0.000 0.983 234 R HN 0.444 nan 8.270 nan 0.000 0.450 235 V N 6.128 126.051 119.914 0.015 0.000 2.638 235 V HA 0.577 4.697 4.120 0.000 0.000 0.306 235 V C -0.940 175.213 176.094 0.097 0.000 1.052 235 V CA -0.633 61.649 62.300 -0.030 0.000 0.885 235 V CB 1.373 33.098 31.823 -0.163 0.000 0.999 235 V HN 0.792 nan 8.190 nan 0.000 0.424 236 F N 1.761 121.701 119.950 -0.016 0.000 2.654 236 F HA 1.023 5.550 4.527 0.000 0.000 0.308 236 F C -0.209 175.499 175.800 -0.154 0.000 1.108 236 F CA -0.511 57.468 58.000 -0.034 0.000 0.957 236 F CB 1.904 40.849 39.000 -0.091 0.000 1.309 236 F HN 0.806 nan 8.300 nan 0.000 0.446 237 G N 1.100 109.705 108.800 -0.325 0.000 2.601 237 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 237 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 237 G C -2.419 171.974 174.900 -0.845 0.000 1.456 237 G CA -0.927 43.825 45.100 -0.580 0.000 0.804 237 G HN 0.649 nan 8.290 nan 0.000 0.499 238 F N -0.250 119.704 119.950 0.006 0.000 2.639 238 F HA 0.857 5.384 4.527 0.000 0.000 0.339 238 F C 0.596 176.376 175.800 -0.032 0.000 1.071 238 F CA -1.095 56.916 58.000 0.018 0.000 0.994 238 F CB 2.591 41.647 39.000 0.094 0.000 1.341 238 F HN 0.455 nan 8.300 nan 0.000 0.498 239 S N 1.177 116.966 115.700 0.150 0.000 2.677 239 S HA 0.502 4.972 4.470 0.000 0.000 0.283 239 S C -1.745 172.925 174.600 0.117 0.000 1.159 239 S CA -0.488 57.782 58.200 0.117 0.000 1.001 239 S CB 0.880 64.165 63.200 0.142 0.000 1.032 239 S HN 0.560 nan 8.310 nan 0.000 0.487 240 L N 6.266 127.562 121.223 0.121 0.000 2.312 240 L HA 0.541 4.881 4.340 0.000 0.000 0.287 240 L C -0.765 176.159 176.870 0.090 0.000 1.091 240 L CA -0.191 54.701 54.840 0.086 0.000 0.846 240 L CB -0.023 42.092 42.059 0.093 0.000 1.219 240 L HN 0.613 nan 8.230 nan 0.000 0.439 241 I N 4.877 125.480 120.570 0.056 0.000 2.691 241 I HA -0.030 4.140 4.170 0.000 0.000 0.288 241 I C 1.670 177.826 176.117 0.066 0.000 1.143 241 I CA 0.793 62.143 61.300 0.084 0.000 1.364 241 I CB 0.162 38.206 38.000 0.074 0.000 1.435 241 I HN 0.794 nan 8.210 nan 0.000 0.551 242 T N 2.361 116.960 114.554 0.075 0.000 3.067 242 T HA 0.156 4.506 4.350 0.000 0.000 0.257 242 T C 0.568 175.277 174.700 0.016 0.000 1.105 242 T CA -0.005 62.125 62.100 0.051 0.000 1.104 242 T CB -0.245 68.666 68.868 0.071 0.000 0.925 242 T HN 0.629 nan 8.240 nan 0.000 0.498 243 N N -0.443 118.262 118.700 0.008 0.000 3.046 243 N HA 0.226 4.966 4.740 0.000 0.000 0.243 243 N C -1.959 173.538 175.510 -0.021 0.000 1.452 243 N CA -0.967 52.062 53.050 -0.035 0.000 0.882 243 N CB 1.445 39.862 38.487 -0.116 0.000 1.425 243 N HN -0.074 nan 8.380 nan 0.000 0.517 244 K N 1.512 121.890 120.400 -0.038 0.000 2.263 244 K HA 0.238 4.558 4.320 0.000 0.000 0.272 244 K C 0.055 176.613 176.600 -0.070 0.000 1.033 244 K CA -0.637 55.632 56.287 -0.029 0.000 0.884 244 K CB 1.890 34.380 32.500 -0.017 0.000 1.107 244 K HN 0.509 nan 8.250 nan 0.000 0.460 245 V N 2.218 122.088 119.914 -0.073 0.000 2.585 245 V HA 0.164 4.284 4.120 0.000 0.000 0.296 245 V C 0.461 176.501 176.094 -0.091 0.000 1.035 245 V CA -0.349 61.895 62.300 -0.094 0.000 1.084 245 V CB -0.104 31.673 31.823 -0.076 0.000 0.953 245 V HN 0.569 nan 8.190 nan 0.000 0.483 246 I N 5.707 126.217 120.570 -0.099 0.000 2.574 246 I HA 0.074 4.244 4.170 0.000 0.000 0.291 246 I C 1.210 177.248 176.117 -0.133 0.000 1.131 246 I CA 0.504 61.743 61.300 -0.101 0.000 1.352 246 I CB 0.359 38.303 38.000 -0.093 0.000 1.431 246 I HN 0.787 nan 8.210 nan 0.000 0.543 247 M N 4.810 124.333 119.600 -0.128 0.000 2.505 247 M HA 0.059 4.539 4.480 0.000 0.000 0.230 247 M C -0.372 175.810 176.300 -0.197 0.000 1.153 247 M CA 0.225 55.433 55.300 -0.153 0.000 0.997 247 M CB -0.102 32.432 32.600 -0.111 0.000 1.606 247 M HN 0.660 nan 8.290 nan 0.000 0.481 248 D N -2.436 117.840 120.400 -0.207 0.000 2.552 248 D HA 0.146 4.786 4.640 0.000 0.000 0.239 248 D C -1.109 175.056 176.300 -0.226 0.000 1.139 248 D CA -0.630 53.252 54.000 -0.197 0.000 0.914 248 D CB 0.485 41.247 40.800 -0.064 0.000 1.461 248 D HN -0.046 nan 8.370 nan 0.000 0.462 249 Y N 0.366 120.663 120.300 -0.006 0.000 2.903 249 Y HA 0.369 4.919 4.550 0.000 0.000 0.387 249 Y C 0.166 176.064 175.900 -0.004 0.000 1.189 249 Y CA 0.097 58.194 58.100 -0.004 0.000 1.856 249 Y CB -0.227 38.231 38.460 -0.003 0.000 1.917 249 Y HN 0.464 nan 8.280 nan 0.000 0.448 250 E N -1.804 118.451 120.200 0.091 0.000 3.861 250 E HA 0.048 4.398 4.350 0.000 0.000 0.192 250 E C 1.301 177.916 176.600 0.025 0.000 1.242 250 E CA 0.577 57.012 56.400 0.059 0.000 1.010 250 E CB -0.251 29.476 29.700 0.046 0.000 2.909 250 E HN 0.096 nan 8.360 nan 0.000 0.796 251 S N 0.974 116.679 115.700 0.009 0.000 3.981 251 S HA -0.430 4.040 4.470 0.000 0.000 0.531 251 S C 1.222 175.820 174.600 -0.004 0.000 1.192 251 S CA 2.065 60.262 58.200 -0.005 0.000 3.534 251 S CB -1.011 62.175 63.200 -0.023 0.000 2.071 251 S HN 0.697 nan 8.310 nan 0.000 0.464 252 L N 0.161 121.380 121.223 -0.007 0.000 4.235 252 L HA -0.160 4.180 4.340 0.000 0.000 0.385 252 L C 0.548 177.407 176.870 -0.017 0.000 0.733 252 L CA 1.880 56.716 54.840 -0.006 0.000 2.629 252 L CB -2.410 39.649 42.059 0.001 0.000 1.001 252 L HN 1.036 nan 8.230 nan 0.000 0.662 253 E N 2.754 122.941 120.200 -0.021 0.000 2.603 253 E HA -0.014 4.336 4.350 0.000 0.000 0.242 253 E C 0.274 176.848 176.600 -0.043 0.000 1.083 253 E CA 0.424 56.808 56.400 -0.027 0.000 0.950 253 E CB 0.470 30.156 29.700 -0.024 0.000 0.952 253 E HN 0.131 nan 8.360 nan 0.000 0.498 254 K N 2.796 123.168 120.400 -0.047 0.000 2.185 254 K HA 0.413 4.733 4.320 0.000 0.000 0.271 254 K C -0.937 175.593 176.600 -0.116 0.000 1.013 254 K CA -0.293 55.949 56.287 -0.074 0.000 0.943 254 K CB 1.315 33.781 32.500 -0.056 0.000 0.998 254 K HN 0.504 nan 8.250 nan 0.000 0.468 255 A N 4.127 126.832 122.820 -0.193 0.000 2.276 255 A HA 0.503 4.823 4.320 0.000 0.000 0.316 255 A C -0.599 176.686 177.584 -0.499 0.000 1.229 255 A CA -0.399 51.448 52.037 -0.315 0.000 0.851 255 A CB 0.062 18.843 19.000 -0.364 0.000 1.165 255 A HN 0.795 nan 8.150 nan 0.000 0.513 256 N N -0.137 118.327 118.700 -0.394 0.000 2.961 256 N HA 0.119 4.859 4.740 0.000 0.000 0.245 256 N C -0.135 175.402 175.510 0.044 0.000 1.404 256 N CA -0.260 52.637 53.050 -0.255 0.000 0.880 256 N CB 1.449 39.897 38.487 -0.065 0.000 1.461 256 N HN 0.827 nan 8.380 nan 0.000 0.510 257 H N 0.707 119.924 119.070 0.245 0.000 2.422 257 H HA 0.263 4.819 4.556 0.000 0.000 0.303 257 H C 0.841 176.249 175.328 0.132 0.000 1.033 257 H CA 1.371 57.558 56.048 0.231 0.000 1.335 257 H CB 0.302 30.218 29.762 0.258 0.000 1.458 257 H HN 0.464 nan 8.280 nan 0.000 0.556 258 E N 0.845 121.015 120.200 -0.050 0.000 2.209 258 E HA -0.180 4.170 4.350 0.000 0.000 0.196 258 E C 0.806 177.325 176.600 -0.135 0.000 0.993 258 E CA 0.872 57.199 56.400 -0.123 0.000 0.819 258 E CB -0.079 29.683 29.700 0.102 0.000 0.745 258 E HN 0.688 nan 8.360 nan 0.000 0.477 259 E N 1.550 121.706 120.200 -0.073 0.000 2.434 259 E HA 0.073 4.423 4.350 0.000 0.000 0.243 259 E C -0.084 176.477 176.600 -0.066 0.000 1.250 259 E CA -0.181 56.184 56.400 -0.057 0.000 1.568 259 E CB 0.273 29.951 29.700 -0.036 0.000 1.435 259 E HN -0.090 nan 8.360 nan 0.000 0.432 260 V N 2.643 122.485 119.914 -0.120 0.000 3.252 260 V HA -0.020 4.100 4.120 0.000 0.000 0.350 260 V C 1.292 177.364 176.094 -0.037 0.000 1.329 260 V CA 0.031 62.290 62.300 -0.068 0.000 1.258 260 V CB -0.184 31.580 31.823 -0.098 0.000 1.208 260 V HN 0.447 nan 8.190 nan 0.000 0.462 261 L N 0.555 121.756 121.223 -0.036 0.000 2.261 261 L HA -0.103 4.237 4.340 0.000 0.000 0.216 261 L C 2.703 179.573 176.870 -0.000 0.000 1.114 261 L CA 2.080 56.910 54.840 -0.017 0.000 0.777 261 L CB -2.174 39.875 42.059 -0.016 0.000 0.910 261 L HN 0.491 nan 8.230 nan 0.000 0.440 262 A N 0.485 123.307 122.820 0.004 0.000 1.865 262 A HA -0.134 4.186 4.320 0.000 0.000 0.217 262 A C 2.440 180.041 177.584 0.028 0.000 1.191 262 A CA 1.917 53.964 52.037 0.017 0.000 0.623 262 A CB -0.712 18.300 19.000 0.020 0.000 0.826 262 A HN 0.384 nan 8.150 nan 0.000 0.444 263 A N -1.146 121.697 122.820 0.037 0.000 2.209 263 A HA 0.322 4.642 4.320 0.000 0.000 0.212 263 A C 1.672 179.282 177.584 0.043 0.000 1.158 263 A CA 1.305 53.374 52.037 0.053 0.000 0.742 263 A CB -0.643 18.404 19.000 0.077 0.000 0.790 263 A HN 0.916 nan 8.150 nan 0.000 0.472 264 G N -1.101 107.715 108.800 0.026 0.000 4.044 264 G HA2 0.432 4.392 3.960 0.000 0.000 0.297 264 G HA3 0.432 4.392 3.960 0.000 0.000 0.297 264 G C 0.108 175.019 174.900 0.018 0.000 1.101 264 G CA -0.117 44.996 45.100 0.021 0.000 0.884 264 G HN 0.227 nan 8.290 nan 0.000 0.538 265 K N -0.539 119.874 120.400 0.022 0.000 2.279 265 K HA 0.430 4.750 4.320 0.000 0.000 0.238 265 K C 1.527 178.141 176.600 0.023 0.000 1.084 265 K CA -0.714 55.584 56.287 0.018 0.000 0.885 265 K CB 0.865 33.374 32.500 0.015 0.000 1.319 265 K HN -0.057 nan 8.250 nan 0.000 0.494 266 Q N -0.074 119.738 119.800 0.020 0.000 2.181 266 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 266 Q C 1.637 177.655 176.000 0.030 0.000 0.980 266 Q CA 1.767 57.583 55.803 0.021 0.000 0.862 266 Q CB -0.267 28.480 28.738 0.015 0.000 0.905 266 Q HN 0.632 nan 8.270 nan 0.000 0.429 267 A N 1.527 124.365 122.820 0.030 0.000 1.884 267 A HA -0.273 4.047 4.320 0.000 0.000 0.219 267 A C 2.344 179.956 177.584 0.046 0.000 1.197 267 A CA 2.066 54.125 52.037 0.037 0.000 0.637 267 A CB -1.035 17.983 19.000 0.030 0.000 0.827 267 A HN 0.441 nan 8.150 nan 0.000 0.450 268 A N -1.549 121.297 122.820 0.044 0.000 1.873 268 A HA -0.180 4.140 4.320 0.000 0.000 0.215 268 A C 2.139 179.755 177.584 0.052 0.000 1.186 268 A CA 2.175 54.243 52.037 0.052 0.000 0.616 268 A CB -0.648 18.383 19.000 0.051 0.000 0.823 268 A HN 0.532 nan 8.150 nan 0.000 0.442 269 Q N 0.611 120.437 119.800 0.044 0.000 2.133 269 Q HA -0.268 4.072 4.340 0.000 0.000 0.208 269 Q C 1.917 177.947 176.000 0.051 0.000 0.991 269 Q CA 2.728 58.556 55.803 0.041 0.000 0.867 269 Q CB -0.323 28.433 28.738 0.030 0.000 0.911 269 Q HN 0.747 nan 8.270 nan 0.000 0.417 270 K N -0.580 119.855 120.400 0.058 0.000 2.103 270 K HA -0.107 4.213 4.320 0.000 0.000 0.204 270 K C 1.701 178.377 176.600 0.126 0.000 1.052 270 K CA 1.316 57.650 56.287 0.078 0.000 0.945 270 K CB -0.861 31.683 32.500 0.072 0.000 0.722 270 K HN 0.276 nan 8.250 nan 0.000 0.443 271 L N 1.706 122.996 121.223 0.111 0.000 2.191 271 L HA -0.050 4.290 4.340 0.000 0.000 0.212 271 L C 1.637 178.564 176.870 0.095 0.000 1.103 271 L CA 1.748 56.660 54.840 0.119 0.000 0.769 271 L CB -0.594 41.508 42.059 0.072 0.000 0.908 271 L HN 0.371 nan 8.230 nan 0.000 0.438 272 E N -0.656 119.589 120.200 0.075 0.000 2.077 272 E HA -0.260 4.090 4.350 0.000 0.000 0.193 272 E C 2.047 178.682 176.600 0.058 0.000 0.989 272 E CA 1.471 57.903 56.400 0.054 0.000 0.800 272 E CB -0.156 29.571 29.700 0.046 0.000 0.746 272 E HN 0.769 nan 8.360 nan 0.000 0.452 273 Q N 0.046 119.896 119.800 0.083 0.000 2.269 273 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 273 Q C 2.004 178.087 176.000 0.138 0.000 0.946 273 Q CA 0.666 56.520 55.803 0.084 0.000 0.877 273 Q CB -0.288 28.491 28.738 0.068 0.000 0.963 273 Q HN 0.224 nan 8.270 nan 0.000 0.472 274 F N 2.451 122.396 119.950 -0.009 0.000 2.102 274 F HA -0.126 4.401 4.527 0.000 0.000 0.298 274 F C 1.982 177.743 175.800 -0.064 0.000 1.105 274 F CA 0.876 58.870 58.000 -0.011 0.000 1.239 274 F CB -0.415 38.579 39.000 -0.010 0.000 0.991 274 F HN -0.112 nan 8.300 nan 0.000 0.474 275 V N -0.890 118.913 119.914 -0.185 0.000 2.515 275 V HA -0.239 3.881 4.120 0.000 0.000 0.250 275 V C 2.670 178.719 176.094 -0.076 0.000 1.058 275 V CA 1.843 64.015 62.300 -0.213 0.000 1.064 275 V CB -0.925 30.846 31.823 -0.085 0.000 0.675 275 V HN 0.454 nan 8.190 nan 0.000 0.461 276 S N -0.335 115.351 115.700 -0.023 0.000 2.368 276 S HA -0.108 4.362 4.470 0.000 0.000 0.224 276 S C 1.960 176.563 174.600 0.005 0.000 1.029 276 S CA 1.121 59.327 58.200 0.009 0.000 0.988 276 S CB -0.167 63.049 63.200 0.027 0.000 0.838 276 S HN 0.407 nan 8.310 nan 0.000 0.462 277 I N 1.856 122.425 120.570 -0.001 0.000 2.179 277 I HA -0.124 4.046 4.170 0.000 0.000 0.242 277 I C 2.151 178.251 176.117 -0.028 0.000 1.088 277 I CA 1.218 62.523 61.300 0.008 0.000 1.357 277 I CB -1.483 36.552 38.000 0.058 0.000 1.051 277 I HN 0.335 nan 8.210 nan 0.000 0.409 278 L N -0.310 120.846 121.223 -0.112 0.000 2.349 278 L HA -0.219 4.121 4.340 0.000 0.000 0.220 278 L C 2.619 179.486 176.870 -0.004 0.000 1.130 278 L CA 0.598 55.372 54.840 -0.109 0.000 0.791 278 L CB -0.495 41.438 42.059 -0.210 0.000 0.918 278 L HN 0.220 nan 8.230 nan 0.000 0.444 279 M N -0.311 119.304 119.600 0.025 0.000 2.106 279 M HA -0.211 4.269 4.480 0.000 0.000 0.259 279 M C 2.574 178.900 176.300 0.044 0.000 1.068 279 M CA 2.033 57.366 55.300 0.056 0.000 1.100 279 M CB -1.263 31.369 32.600 0.055 0.000 1.351 279 M HN 0.330 nan 8.290 nan 0.000 0.404 280 A N -0.886 121.950 122.820 0.027 0.000 2.070 280 A HA -0.075 4.245 4.320 0.000 0.000 0.220 280 A C 2.167 179.759 177.584 0.014 0.000 1.159 280 A CA 1.803 53.853 52.037 0.022 0.000 0.656 280 A CB -0.544 18.466 19.000 0.017 0.000 0.800 280 A HN 0.525 nan 8.150 nan 0.000 0.453 281 S N -0.911 114.790 115.700 0.001 0.000 2.557 281 S HA 0.342 4.812 4.470 0.000 0.000 0.223 281 S C 0.274 174.867 174.600 -0.011 0.000 0.969 281 S CA -0.354 57.838 58.200 -0.015 0.000 0.927 281 S CB -0.075 63.099 63.200 -0.044 0.000 0.806 281 S HN 0.450 nan 8.310 nan 0.000 0.489 282 I N 3.556 124.142 120.570 0.026 0.000 2.312 282 I HA 0.240 4.410 4.170 0.000 0.000 0.291 282 I C -2.550 173.595 176.117 0.048 0.000 1.031 282 I CA -2.499 58.837 61.300 0.060 0.000 1.293 282 I CB 1.132 39.204 38.000 0.120 0.000 1.403 282 I HN -0.131 nan 8.210 nan 0.000 0.484 283 P HA 0.009 nan 4.420 nan 0.000 0.262 283 P C -0.623 176.701 177.300 0.040 0.000 1.182 283 P CA 0.073 63.193 63.100 0.033 0.000 0.761 283 P CB 0.391 32.109 31.700 0.030 0.000 0.795 284 L N 6.970 128.214 121.223 0.035 0.000 2.436 284 L HA 0.190 4.530 4.340 0.000 0.000 0.265 284 L C -0.731 176.160 176.870 0.035 0.000 1.168 284 L CA -1.132 53.731 54.840 0.038 0.000 0.815 284 L CB 0.104 42.184 42.059 0.034 0.000 1.109 284 L HN 0.408 nan 8.230 nan 0.000 0.462 285 P HA -0.170 nan 4.420 nan 0.000 0.223 285 P C 0.372 177.688 177.300 0.027 0.000 1.144 285 P CA 1.148 64.267 63.100 0.033 0.000 0.783 285 P CB 0.300 32.021 31.700 0.035 0.000 0.771 286 D N -0.570 119.845 120.400 0.025 0.000 2.277 286 D HA -0.051 4.589 4.640 0.000 0.000 0.208 286 D C 1.579 177.889 176.300 0.018 0.000 0.962 286 D CA 0.540 54.552 54.000 0.020 0.000 0.865 286 D CB 0.068 40.879 40.800 0.019 0.000 0.939 286 D HN 0.193 nan 8.370 nan 0.000 0.510 287 K N -1.288 119.123 120.400 0.020 0.000 9.671 287 K HA -0.389 3.931 4.320 0.000 0.000 0.509 287 K C 1.018 177.627 176.600 0.015 0.000 0.371 287 K CA 1.993 58.290 56.287 0.017 0.000 1.956 287 K CB -1.313 31.196 32.500 0.015 0.000 0.711 287 K HN 0.176 nan 8.250 nan 0.000 1.081 288 A N -1.742 121.085 122.820 0.013 0.000 4.793 288 A HA -0.186 4.134 4.320 0.000 0.000 0.289 288 A C 0.328 177.917 177.584 0.009 0.000 2.136 288 A CA 1.874 53.918 52.037 0.010 0.000 0.718 288 A CB -1.800 17.206 19.000 0.011 0.000 1.188 288 A HN 1.137 nan 8.150 nan 0.000 0.343 289 S N 0.000 115.705 115.700 0.008 0.000 2.498 289 S HA 0.000 4.470 4.470 0.000 0.000 0.327 289 S CA 0.000 58.204 58.200 0.007 0.000 1.107 289 S CB 0.000 63.203 63.200 0.006 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517