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 3iny_1_A 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 0.000 176.421 176.600 -0.298 0.000 1.382 2 E CA 0.000 56.426 56.400 0.043 0.000 0.976 2 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 3 N N 0.467 118.791 118.700 -0.627 0.000 1.978 3 N HA -0.222 4.518 4.740 0.001 0.000 0.284 3 N C 1.140 175.543 175.510 -1.844 0.000 1.206 3 N CA 2.478 54.886 53.050 -1.070 0.000 0.847 3 N CB -0.047 37.858 38.487 -0.971 0.000 1.036 3 N HN 0.674 nan 8.380 nan 0.000 0.488 4 G N 0.068 108.020 108.800 -1.413 0.000 4.236 4 G HA2 -0.344 3.616 3.960 0.001 0.000 0.222 4 G HA3 -0.344 3.616 3.960 0.001 0.000 0.222 4 G C -0.400 173.931 174.900 -0.949 0.000 1.354 4 G CA 0.884 45.073 45.100 -1.517 0.000 0.966 4 G HN 0.606 nan 8.290 nan 0.000 0.624 5 Y N 2.463 122.437 120.300 -0.544 0.000 2.419 5 Y HA 0.632 5.182 4.550 0.001 0.000 0.328 5 Y C 1.064 176.816 175.900 -0.247 0.000 1.162 5 Y CA -0.017 57.872 58.100 -0.351 0.000 1.174 5 Y CB 1.938 40.131 38.460 -0.445 0.000 1.228 5 Y HN 0.419 nan 8.280 nan 0.000 0.473 6 T N -1.331 113.224 114.554 0.002 0.000 2.927 6 T HA 0.155 4.506 4.350 0.001 0.000 0.286 6 T C 0.590 175.397 174.700 0.177 0.000 1.040 6 T CA -0.657 61.510 62.100 0.111 0.000 1.010 6 T CB 0.846 69.784 68.868 0.115 0.000 1.177 6 T HN 0.604 nan 8.240 nan 0.000 0.546 7 Y N 0.915 121.369 120.300 0.257 0.000 2.102 7 Y HA -0.235 4.315 4.550 0.001 0.000 0.280 7 Y C 2.616 178.646 175.900 0.216 0.000 1.178 7 Y CA 2.100 60.411 58.100 0.352 0.000 1.146 7 Y CB -0.138 38.399 38.460 0.129 0.000 0.968 7 Y HN 0.672 nan 8.280 nan 0.000 0.504 8 E N 0.055 120.391 120.200 0.227 0.000 2.204 8 E HA -0.198 4.153 4.350 0.001 0.000 0.195 8 E C 1.670 178.294 176.600 0.039 0.000 0.990 8 E CA 1.332 57.808 56.400 0.127 0.000 0.821 8 E CB -0.182 29.592 29.700 0.123 0.000 0.750 8 E HN 0.621 nan 8.360 nan 0.000 0.477 9 D N -0.403 119.997 120.400 -0.000 0.000 2.097 9 D HA -0.160 4.481 4.640 0.001 0.000 0.197 9 D C 1.847 178.117 176.300 -0.050 0.000 0.984 9 D CA 0.967 54.942 54.000 -0.042 0.000 0.826 9 D CB -0.429 40.330 40.800 -0.069 0.000 0.973 9 D HN 0.293 nan 8.370 nan 0.000 0.460 10 Y N 1.389 121.688 120.300 -0.000 0.000 2.181 10 Y HA -0.096 4.454 4.550 0.001 0.000 0.288 10 Y C 2.486 178.294 175.900 -0.154 0.000 1.146 10 Y CA 0.809 58.829 58.100 -0.134 0.000 1.164 10 Y CB -0.350 38.008 38.460 -0.171 0.000 0.982 10 Y HN -0.126 nan 8.280 nan 0.000 0.515 11 K N 0.245 120.609 120.400 -0.060 0.000 1.991 11 K HA -0.214 4.107 4.320 0.001 0.000 0.212 11 K C 1.818 178.439 176.600 0.035 0.000 1.049 11 K CA 1.711 57.962 56.287 -0.059 0.000 0.932 11 K CB -0.219 32.242 32.500 -0.065 0.000 0.717 11 K HN 0.269 nan 8.250 nan 0.000 0.441 12 N N 0.196 118.928 118.700 0.053 0.000 2.094 12 N HA -0.153 4.588 4.740 0.001 0.000 0.191 12 N C 1.734 177.319 175.510 0.125 0.000 1.023 12 N CA 1.674 54.779 53.050 0.091 0.000 0.857 12 N CB -0.786 37.744 38.487 0.072 0.000 1.013 12 N HN 0.215 nan 8.380 nan 0.000 0.426 13 T N 0.762 115.379 114.554 0.104 0.000 2.788 13 T HA -0.010 4.340 4.350 0.001 0.000 0.268 13 T C 1.894 176.702 174.700 0.180 0.000 1.044 13 T CA 1.228 63.412 62.100 0.139 0.000 1.139 13 T CB -0.203 68.790 68.868 0.208 0.000 0.867 13 T HN 0.374 nan 8.240 nan 0.000 0.454 14 A N 1.430 124.325 122.820 0.125 0.000 1.840 14 A HA -0.068 4.253 4.320 0.001 0.000 0.214 14 A C 2.118 179.787 177.584 0.142 0.000 1.198 14 A CA 1.622 53.731 52.037 0.120 0.000 0.608 14 A CB -0.699 18.334 19.000 0.056 0.000 0.839 14 A HN 0.501 nan 8.150 nan 0.000 0.443 15 E N -1.403 118.873 120.200 0.127 0.000 2.086 15 E HA -0.312 4.039 4.350 0.001 0.000 0.205 15 E C 1.714 178.426 176.600 0.187 0.000 1.027 15 E CA 1.901 58.380 56.400 0.132 0.000 0.830 15 E CB -0.329 29.441 29.700 0.117 0.000 0.751 15 E HN 0.793 nan 8.360 nan 0.000 0.456 16 W N 1.010 122.321 121.300 0.017 0.000 2.335 16 W HA -0.203 4.458 4.660 0.001 0.000 0.311 16 W C 1.838 178.336 176.519 -0.035 0.000 1.213 16 W CA 1.503 58.836 57.345 -0.019 0.000 1.274 16 W CB -0.229 29.151 29.460 -0.133 0.000 1.148 16 W HN 0.027 nan 8.180 nan 0.000 0.498 17 L N -0.554 120.842 121.223 0.288 0.000 2.072 17 L HA -0.218 4.123 4.340 0.001 0.000 0.205 17 L C 2.396 179.227 176.870 -0.065 0.000 1.079 17 L CA 0.540 55.409 54.840 0.049 0.000 0.752 17 L CB -0.989 41.163 42.059 0.154 0.000 0.906 17 L HN 0.036 nan 8.230 nan 0.000 0.436 18 L N 0.051 121.289 121.223 0.026 0.000 2.012 18 L HA -0.206 4.134 4.340 0.001 0.000 0.210 18 L C 2.627 179.479 176.870 -0.030 0.000 1.073 18 L CA 2.197 57.042 54.840 0.008 0.000 0.748 18 L CB -1.001 41.082 42.059 0.041 0.000 0.891 18 L HN 0.350 nan 8.230 nan 0.000 0.431 19 S N -2.900 112.790 115.700 -0.017 0.000 2.754 19 S HA -0.027 4.444 4.470 0.001 0.000 0.223 19 S C 1.035 175.535 174.600 -0.167 0.000 0.951 19 S CA 0.239 58.401 58.200 -0.063 0.000 0.954 19 S CB -0.533 62.648 63.200 -0.031 0.000 0.780 19 S HN 0.553 nan 8.310 nan 0.000 0.509 20 H N -0.445 118.423 119.070 -0.337 0.000 3.398 20 H HA 0.416 4.972 4.556 0.001 0.000 0.260 20 H C -0.045 175.193 175.328 -0.150 0.000 1.189 20 H CA 0.121 55.947 56.048 -0.371 0.000 1.145 20 H CB 1.326 30.620 29.762 -0.780 0.000 1.599 20 H HN 0.397 nan 8.280 nan 0.000 0.615 21 T N -0.292 114.231 114.554 -0.052 0.000 2.909 21 T HA 0.223 4.574 4.350 0.001 0.000 0.299 21 T C 0.600 175.273 174.700 -0.046 0.000 1.073 21 T CA -0.763 61.322 62.100 -0.024 0.000 0.999 21 T CB 1.210 69.951 68.868 -0.211 0.000 1.098 21 T HN 0.350 nan 8.240 nan 0.000 0.477 22 K N 1.841 122.215 120.400 -0.044 0.000 2.305 22 K HA 0.076 4.396 4.320 0.001 0.000 0.199 22 K C 0.384 176.915 176.600 -0.114 0.000 1.047 22 K CA 0.311 56.528 56.287 -0.116 0.000 0.976 22 K CB -0.112 32.288 32.500 -0.167 0.000 0.765 22 K HN 0.613 nan 8.250 nan 0.000 0.474 23 H N 1.978 121.007 119.070 -0.069 0.000 2.848 23 H HA 0.162 4.719 4.556 0.001 0.000 0.341 23 H C -0.199 175.123 175.328 -0.011 0.000 1.060 23 H CA -0.156 55.858 56.048 -0.057 0.000 1.444 23 H CB 0.639 30.356 29.762 -0.074 0.000 1.446 23 H HN -0.087 nan 8.280 nan 0.000 0.583 24 R N 4.104 124.684 120.500 0.133 0.000 2.247 24 R HA 0.261 4.602 4.340 0.001 0.000 0.329 24 R C -2.387 173.974 176.300 0.101 0.000 1.014 24 R CA -2.596 53.573 56.100 0.115 0.000 0.907 24 R CB 0.559 30.909 30.300 0.083 0.000 1.146 24 R HN 0.546 nan 8.270 nan 0.000 0.499 25 P HA 0.212 nan 4.420 nan 0.000 0.282 25 P C -0.248 177.050 177.300 -0.003 0.000 1.249 25 P CA -0.408 62.699 63.100 0.013 0.000 0.806 25 P CB 1.848 33.510 31.700 -0.064 0.000 0.984 26 Q N 1.302 121.093 119.800 -0.014 0.000 2.349 26 Q HA 0.129 4.469 4.340 0.001 0.000 0.209 26 Q C -0.151 175.829 176.000 -0.032 0.000 0.920 26 Q CA 0.791 56.597 55.803 0.004 0.000 0.901 26 Q CB 0.615 29.375 28.738 0.036 0.000 1.021 26 Q HN 0.294 nan 8.270 nan 0.000 0.519 27 V N 1.163 121.029 119.914 -0.080 0.000 2.555 27 V HA 0.613 4.733 4.120 0.001 0.000 0.302 27 V C -0.543 175.390 176.094 -0.267 0.000 1.038 27 V CA -0.728 61.500 62.300 -0.120 0.000 0.887 27 V CB 1.476 33.257 31.823 -0.070 0.000 0.991 27 V HN 0.236 nan 8.190 nan 0.000 0.434 28 A N 5.594 128.221 122.820 -0.322 0.000 2.312 28 A HA 0.918 5.239 4.320 0.001 0.000 0.326 28 A C -0.736 176.637 177.584 -0.353 0.000 1.172 28 A CA -0.477 51.235 52.037 -0.542 0.000 0.821 28 A CB 0.575 19.192 19.000 -0.639 0.000 1.166 28 A HN 0.766 nan 8.150 nan 0.000 0.493 29 I N 2.415 122.780 120.570 -0.342 0.000 2.466 29 I HA 0.371 4.542 4.170 0.001 0.000 0.289 29 I C -0.896 175.136 176.117 -0.143 0.000 1.026 29 I CA -0.126 61.044 61.300 -0.217 0.000 1.078 29 I CB 1.870 39.765 38.000 -0.176 0.000 1.249 29 I HN 0.490 nan 8.210 nan 0.000 0.429 30 I N 5.208 125.712 120.570 -0.110 0.000 2.378 30 I HA 0.365 4.535 4.170 0.001 0.000 0.291 30 I C -0.551 175.532 176.117 -0.056 0.000 0.992 30 I CA -0.432 60.827 61.300 -0.067 0.000 1.154 30 I CB 1.526 39.485 38.000 -0.069 0.000 1.315 30 I HN 0.562 nan 8.210 nan 0.000 0.448 31 C N 5.115 124.399 119.300 -0.027 0.000 2.330 31 C HA 0.664 5.124 4.460 0.001 0.000 0.344 31 C C 1.121 176.130 174.990 0.031 0.000 1.273 31 C CA -0.618 58.403 59.018 0.005 0.000 1.879 31 C CB 0.246 27.995 27.740 0.015 0.000 2.376 31 C HN 0.930 nan 8.230 nan 0.000 0.534 32 G N 1.831 110.665 108.800 0.058 0.000 2.535 32 G HA2 0.422 4.383 3.960 0.001 0.000 0.282 32 G HA3 0.422 4.383 3.960 0.001 0.000 0.282 32 G C -0.127 174.858 174.900 0.141 0.000 1.350 32 G CA -0.263 44.900 45.100 0.105 0.000 1.039 32 G HN 0.762 nan 8.290 nan 0.000 0.509 33 S N -0.867 114.949 115.700 0.194 0.000 2.552 33 S HA 0.383 4.854 4.470 0.001 0.000 0.289 33 S C 1.415 176.098 174.600 0.138 0.000 1.304 33 S CA 1.046 59.356 58.200 0.184 0.000 1.063 33 S CB 0.674 64.004 63.200 0.217 0.000 0.848 33 S HN 1.935 nan 8.310 nan 0.000 0.499 34 G N 2.031 110.903 108.800 0.121 0.000 2.184 34 G HA2 -0.238 3.723 3.960 0.001 0.000 0.264 34 G HA3 -0.238 3.723 3.960 0.001 0.000 0.264 34 G C 0.337 175.284 174.900 0.078 0.000 0.975 34 G CA 0.451 45.609 45.100 0.096 0.000 0.642 34 G HN 0.689 nan 8.290 nan 0.000 0.536 35 L N 0.183 121.452 121.223 0.077 0.000 2.910 35 L HA 0.469 4.809 4.340 0.001 0.000 0.252 35 L C 2.434 179.332 176.870 0.047 0.000 1.195 35 L CA 0.236 55.112 54.840 0.060 0.000 1.003 35 L CB -0.120 41.976 42.059 0.062 0.000 1.328 35 L HN 0.137 nan 8.230 nan 0.000 0.540 36 G N 1.531 110.363 108.800 0.054 0.000 2.574 36 G HA2 -0.309 3.651 3.960 0.001 0.000 0.220 36 G HA3 -0.309 3.651 3.960 0.001 0.000 0.220 36 G C 1.547 176.466 174.900 0.031 0.000 1.173 36 G CA 1.105 46.230 45.100 0.043 0.000 0.772 36 G HN 0.496 nan 8.290 nan 0.000 0.585 37 G N 0.575 109.397 108.800 0.036 0.000 2.485 37 G HA2 -0.188 3.773 3.960 0.001 0.000 0.221 37 G HA3 -0.188 3.773 3.960 0.001 0.000 0.221 37 G C 1.760 176.675 174.900 0.025 0.000 1.115 37 G CA 0.751 45.869 45.100 0.031 0.000 0.751 37 G HN 0.452 nan 8.290 nan 0.000 0.567 38 L N 1.129 122.365 121.223 0.022 0.000 2.064 38 L HA -0.246 4.094 4.340 0.001 0.000 0.216 38 L C 3.413 180.288 176.870 0.008 0.000 1.077 38 L CA 2.130 56.978 54.840 0.015 0.000 0.766 38 L CB -0.732 41.329 42.059 0.002 0.000 0.890 38 L HN 0.509 nan 8.230 nan 0.000 0.435 39 T N -4.004 110.551 114.554 0.002 0.000 2.778 39 T HA -0.249 4.101 4.350 0.001 0.000 0.269 39 T C 1.426 176.132 174.700 0.011 0.000 1.050 39 T CA 1.497 63.595 62.100 -0.003 0.000 1.137 39 T CB -0.541 68.323 68.868 -0.006 0.000 0.860 39 T HN 0.324 nan 8.240 nan 0.000 0.468 40 D N 2.140 122.551 120.400 0.017 0.000 2.116 40 D HA -0.106 4.534 4.640 0.001 0.000 0.193 40 D C 2.027 178.344 176.300 0.030 0.000 0.998 40 D CA 1.284 55.298 54.000 0.023 0.000 0.836 40 D CB -0.276 40.539 40.800 0.024 0.000 0.951 40 D HN 0.574 nan 8.370 nan 0.000 0.449 41 K N 0.265 120.684 120.400 0.031 0.000 2.519 41 K HA -0.009 4.312 4.320 0.001 0.000 0.196 41 K C 0.908 177.539 176.600 0.052 0.000 1.041 41 K CA 0.086 56.397 56.287 0.040 0.000 0.954 41 K CB 0.089 32.612 32.500 0.039 0.000 0.774 41 K HN 0.209 nan 8.250 nan 0.000 0.480 42 L N 2.164 123.414 121.223 0.045 0.000 2.461 42 L HA 0.023 4.363 4.340 0.001 0.000 0.272 42 L C 0.596 177.528 176.870 0.103 0.000 1.197 42 L CA 0.092 54.971 54.840 0.065 0.000 0.836 42 L CB 0.568 42.644 42.059 0.029 0.000 1.105 42 L HN 0.173 nan 8.230 nan 0.000 0.477 43 T N -0.528 114.131 114.554 0.174 0.000 2.841 43 T HA 0.326 4.677 4.350 0.001 0.000 0.283 43 T C -0.234 174.638 174.700 0.288 0.000 1.000 43 T CA -0.744 61.469 62.100 0.188 0.000 0.977 43 T CB 1.850 70.811 68.868 0.155 0.000 0.979 43 T HN 0.624 nan 8.240 nan 0.000 0.446 44 Q N -0.287 119.645 119.800 0.221 0.000 2.481 44 Q HA -0.168 4.172 4.340 0.001 0.000 0.283 44 Q C 0.307 176.459 176.000 0.253 0.000 1.292 44 Q CA 0.497 56.459 55.803 0.266 0.000 0.819 44 Q CB -1.973 27.009 28.738 0.407 0.000 1.202 44 Q HN 1.203 nan 8.270 nan 0.000 0.446 45 A N 1.039 123.936 122.820 0.127 0.000 2.567 45 A HA 0.152 4.473 4.320 0.001 0.000 0.240 45 A C 0.309 177.908 177.584 0.026 0.000 1.053 45 A CA 0.636 52.699 52.037 0.043 0.000 0.755 45 A CB 0.336 19.353 19.000 0.028 0.000 0.978 45 A HN 0.378 nan 8.150 nan 0.000 0.507 46 Q N 1.616 121.389 119.800 -0.045 0.000 2.322 46 Q HA 0.573 4.913 4.340 0.001 0.000 0.265 46 Q C -1.131 174.806 176.000 -0.105 0.000 0.985 46 Q CA -0.354 55.390 55.803 -0.097 0.000 0.849 46 Q CB 1.181 29.843 28.738 -0.128 0.000 1.274 46 Q HN 0.749 nan 8.270 nan 0.000 0.449 47 I N 3.760 124.213 120.570 -0.195 0.000 2.331 47 I HA 0.318 4.489 4.170 0.001 0.000 0.292 47 I C -0.811 175.131 176.117 -0.292 0.000 0.998 47 I CA -0.434 60.800 61.300 -0.110 0.000 1.267 47 I CB 0.676 38.636 38.000 -0.067 0.000 1.386 47 I HN 0.477 nan 8.210 nan 0.000 0.476 48 F N 3.305 123.321 119.950 0.109 0.000 2.467 48 F HA 0.317 4.844 4.527 0.001 0.000 0.336 48 F C 0.357 176.155 175.800 -0.003 0.000 1.123 48 F CA -0.881 57.181 58.000 0.104 0.000 0.964 48 F CB 1.029 40.141 39.000 0.188 0.000 1.136 48 F HN 0.399 nan 8.300 nan 0.000 0.447 49 D N 1.352 121.841 120.400 0.149 0.000 2.472 49 D HA -0.033 4.607 4.640 0.001 0.000 0.237 49 D C 0.721 177.060 176.300 0.065 0.000 1.141 49 D CA 0.560 54.560 54.000 0.000 0.000 0.875 49 D CB 0.528 41.328 40.800 -0.001 0.000 1.192 49 D HN 0.347 nan 8.370 nan 0.000 0.450 50 Y N 1.604 121.878 120.300 -0.042 0.000 2.089 50 Y HA -0.247 4.303 4.550 0.001 0.000 0.282 50 Y C 2.410 178.301 175.900 -0.015 0.000 1.139 50 Y CA 0.974 59.011 58.100 -0.106 0.000 1.123 50 Y CB -1.100 37.461 38.460 0.170 0.000 0.980 50 Y HN 0.425 nan 8.280 nan 0.000 0.493 51 S N 0.060 115.896 115.700 0.228 0.000 2.767 51 S HA -0.447 4.024 4.470 0.001 0.000 0.535 51 S C 1.563 176.183 174.600 0.033 0.000 0.927 51 S CA 2.435 60.692 58.200 0.096 0.000 3.369 51 S CB -1.235 61.987 63.200 0.037 0.000 2.336 51 S HN 0.703 nan 8.310 nan 0.000 0.547 52 E N 1.550 121.770 120.200 0.033 0.000 2.338 52 E HA 0.119 4.469 4.350 0.001 0.000 0.197 52 E C 0.292 176.668 176.600 -0.373 0.000 1.007 52 E CA 0.541 56.927 56.400 -0.024 0.000 0.849 52 E CB -0.351 29.476 29.700 0.211 0.000 0.774 52 E HN 0.587 nan 8.360 nan 0.000 0.506 53 I N 2.084 122.436 120.570 -0.363 0.000 2.352 53 I HA 0.059 4.229 4.170 0.001 0.000 0.290 53 I C -1.660 174.198 176.117 -0.433 0.000 1.036 53 I CA -2.126 58.783 61.300 -0.652 0.000 1.336 53 I CB 0.962 38.768 38.000 -0.323 0.000 1.407 53 I HN -0.250 nan 8.210 nan 0.000 0.497 54 P HA -0.236 nan 4.420 nan 0.000 0.222 54 P C 0.507 177.718 177.300 -0.148 0.000 1.159 54 P CA 1.746 64.624 63.100 -0.370 0.000 0.920 54 P CB 0.084 31.554 31.700 -0.383 0.000 0.793 55 N N -3.112 115.563 118.700 -0.042 0.000 2.235 55 N HA 0.100 4.840 4.740 0.001 0.000 0.231 55 N C -0.261 175.038 175.510 -0.351 0.000 1.177 55 N CA -0.227 52.708 53.050 -0.192 0.000 0.874 55 N CB 0.220 38.549 38.487 -0.264 0.000 1.097 55 N HN 0.138 nan 8.380 nan 0.000 0.518 56 F N 3.059 122.867 119.950 -0.236 0.000 2.504 56 F HA 0.204 4.732 4.527 0.001 0.000 0.369 56 F C -1.704 173.963 175.800 -0.222 0.000 1.082 56 F CA -1.480 56.423 58.000 -0.162 0.000 1.216 56 F CB 0.614 39.631 39.000 0.028 0.000 1.108 56 F HN -0.089 nan 8.300 nan 0.000 0.554 57 P HA -0.093 nan 4.420 nan 0.000 0.263 57 P C -0.705 176.624 177.300 0.049 0.000 1.168 57 P CA 0.393 63.250 63.100 -0.404 0.000 0.759 57 P CB 0.423 31.303 31.700 -1.367 0.000 0.782 58 R N 2.246 122.836 120.500 0.149 0.000 2.528 58 R HA 0.357 4.698 4.340 0.001 0.000 0.271 58 R C -0.025 176.550 176.300 0.459 0.000 1.056 58 R CA -0.465 55.837 56.100 0.337 0.000 1.117 58 R CB 0.567 30.974 30.300 0.179 0.000 1.085 58 R HN 0.453 nan 8.270 nan 0.000 0.530 59 S N 0.300 116.330 115.700 0.549 0.000 2.576 59 S HA -0.032 4.439 4.470 0.001 0.000 0.272 59 S C 1.154 175.965 174.600 0.351 0.000 1.352 59 S CA -0.030 58.498 58.200 0.547 0.000 1.021 59 S CB 1.213 64.621 63.200 0.346 0.000 0.887 59 S HN 0.793 nan 8.310 nan 0.000 0.542 60 T N -1.900 112.840 114.554 0.309 0.000 3.100 60 T HA 0.234 4.585 4.350 0.001 0.000 0.253 60 T C 0.824 175.573 174.700 0.081 0.000 1.118 60 T CA 0.227 62.386 62.100 0.099 0.000 1.058 60 T CB -0.004 68.826 68.868 -0.062 0.000 0.953 60 T HN 0.371 nan 8.240 nan 0.000 0.515 61 V N 0.351 120.337 119.914 0.120 0.000 4.033 61 V HA 0.113 4.234 4.120 0.001 0.000 0.166 61 V C -1.267 174.904 176.094 0.128 0.000 1.446 61 V CA -0.138 62.220 62.300 0.096 0.000 1.045 61 V CB 0.023 31.884 31.823 0.063 0.000 1.088 61 V HN 0.177 nan 8.190 nan 0.000 0.585 62 P HA 0.191 nan 4.420 nan 0.000 0.215 62 P C 1.298 178.702 177.300 0.174 0.000 1.157 62 P CA 2.017 65.199 63.100 0.136 0.000 0.856 62 P CB 0.020 31.798 31.700 0.130 0.000 0.786 63 G N -1.122 107.753 108.800 0.125 0.000 2.812 63 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 63 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 63 G C -0.099 174.668 174.900 -0.222 0.000 1.275 63 G CA 0.235 45.336 45.100 0.001 0.000 0.769 63 G HN 0.522 nan 8.290 nan 0.000 0.527 64 H N -0.008 119.049 119.070 -0.022 0.000 2.786 64 H HA 0.688 5.244 4.556 0.001 0.000 0.284 64 H C 0.607 175.919 175.328 -0.026 0.000 1.104 64 H CA 0.181 56.205 56.048 -0.041 0.000 1.339 64 H CB 1.169 30.921 29.762 -0.018 0.000 1.427 64 H HN 1.692 nan 8.280 nan 0.000 0.497 65 A N 2.397 125.230 122.820 0.022 0.000 3.115 65 A HA 0.010 4.330 4.320 0.001 0.000 0.263 65 A C 0.833 178.379 177.584 -0.064 0.000 1.391 65 A CA 0.604 52.644 52.037 0.005 0.000 0.778 65 A CB -1.658 17.384 19.000 0.070 0.000 1.034 65 A HN 1.128 nan 8.150 nan 0.000 0.551 66 G N -0.097 108.534 108.800 -0.282 0.000 3.948 66 G HA2 0.585 4.545 3.960 0.001 0.000 0.300 66 G HA3 0.585 4.545 3.960 0.001 0.000 0.300 66 G C -0.474 173.637 174.900 -1.314 0.000 1.318 66 G CA 0.401 45.086 45.100 -0.692 0.000 0.768 66 G HN 1.314 nan 8.290 nan 0.000 0.504 67 R N 0.885 120.819 120.500 -0.943 0.000 2.740 67 R HA 0.638 4.979 4.340 0.001 0.000 0.273 67 R C -2.349 173.916 176.300 -0.057 0.000 0.998 67 R CA -1.045 54.739 56.100 -0.526 0.000 0.900 67 R CB 1.783 31.946 30.300 -0.228 0.000 1.223 67 R HN 0.175 nan 8.270 nan 0.000 0.466 68 L N 2.858 124.137 121.223 0.093 0.000 2.295 68 L HA 0.387 4.728 4.340 0.001 0.000 0.281 68 L C -0.919 176.061 176.870 0.183 0.000 1.018 68 L CA -0.685 54.244 54.840 0.148 0.000 0.841 68 L CB 1.507 43.646 42.059 0.135 0.000 1.218 68 L HN 0.504 nan 8.230 nan 0.000 0.424 69 V N 5.579 125.514 119.914 0.034 0.000 2.357 69 V HA 0.539 4.660 4.120 0.001 0.000 0.284 69 V C -0.560 175.489 176.094 -0.076 0.000 1.018 69 V CA -0.368 61.968 62.300 0.058 0.000 0.841 69 V CB 0.854 32.691 31.823 0.023 0.000 0.991 69 V HN 0.485 nan 8.190 nan 0.000 0.437 70 F N 5.221 125.089 119.950 -0.138 0.000 2.389 70 F HA 0.859 5.387 4.527 0.001 0.000 0.337 70 F C 1.137 176.625 175.800 -0.519 0.000 1.112 70 F CA 0.713 58.495 58.000 -0.364 0.000 1.192 70 F CB 1.543 40.246 39.000 -0.495 0.000 1.185 70 F HN 0.850 nan 8.300 nan 0.000 0.552 71 G N 1.155 109.749 108.800 -0.342 0.000 2.506 71 G HA2 0.548 4.509 3.960 0.001 0.000 0.292 71 G HA3 0.548 4.509 3.960 0.001 0.000 0.292 71 G C -2.296 172.456 174.900 -0.246 0.000 1.425 71 G CA -0.873 44.120 45.100 -0.178 0.000 0.788 71 G HN 0.269 nan 8.290 nan 0.000 0.490 72 F N -0.289 119.716 119.950 0.092 0.000 2.482 72 F HA 0.655 5.182 4.527 0.001 0.000 0.331 72 F C -0.154 175.673 175.800 0.045 0.000 1.115 72 F CA -0.777 57.270 58.000 0.078 0.000 0.955 72 F CB 2.358 41.411 39.000 0.089 0.000 1.136 72 F HN 0.294 nan 8.300 nan 0.000 0.452 73 L N 4.764 126.111 121.223 0.207 0.000 2.337 73 L HA 0.420 4.760 4.340 0.001 0.000 0.269 73 L C 0.048 176.999 176.870 0.135 0.000 1.018 73 L CA -0.371 54.545 54.840 0.128 0.000 0.876 73 L CB 0.234 42.328 42.059 0.059 0.000 1.236 73 L HN 0.699 nan 8.230 nan 0.000 0.436 74 N N 4.078 122.854 118.700 0.127 0.000 2.758 74 N HA -0.161 4.580 4.740 0.001 0.000 0.248 74 N C 0.622 176.187 175.510 0.093 0.000 1.076 74 N CA 1.512 54.616 53.050 0.090 0.000 0.696 74 N CB -1.114 37.421 38.487 0.079 0.000 0.979 74 N HN 1.242 nan 8.380 nan 0.000 0.550 75 G N -0.926 107.941 108.800 0.111 0.000 2.131 75 G HA2 -0.224 3.737 3.960 0.001 0.000 0.223 75 G HA3 -0.224 3.737 3.960 0.001 0.000 0.223 75 G C -0.429 174.559 174.900 0.146 0.000 0.990 75 G CA 0.188 45.346 45.100 0.097 0.000 0.671 75 G HN 0.547 nan 8.290 nan 0.000 0.521 76 R N -0.474 120.148 120.500 0.205 0.000 2.604 76 R HA 0.659 4.999 4.340 0.001 0.000 0.281 76 R C 0.191 176.640 176.300 0.248 0.000 1.020 76 R CA -0.278 55.945 56.100 0.204 0.000 0.899 76 R CB 1.508 31.877 30.300 0.114 0.000 1.205 76 R HN 0.842 nan 8.270 nan 0.000 0.450 77 A N 2.718 125.665 122.820 0.212 0.000 2.729 77 A HA 0.112 4.433 4.320 0.001 0.000 0.291 77 A C 0.472 177.981 177.584 -0.125 0.000 1.574 77 A CA 0.068 52.047 52.037 -0.096 0.000 1.194 77 A CB -0.982 18.022 19.000 0.006 0.000 1.047 77 A HN 0.646 nan 8.150 nan 0.000 0.578 78 C N 0.618 119.815 119.300 -0.172 0.000 2.403 78 C HA 0.625 5.085 4.460 0.001 0.000 0.361 78 C C 0.673 175.466 174.990 -0.328 0.000 1.274 78 C CA -0.276 58.615 59.018 -0.211 0.000 2.433 78 C CB 1.233 28.869 27.740 -0.173 0.000 2.323 78 C HN 0.718 nan 8.230 nan 0.000 0.614 79 V N 3.985 123.607 119.914 -0.488 0.000 2.524 79 V HA 0.561 4.681 4.120 0.001 0.000 0.297 79 V C -0.731 174.979 176.094 -0.641 0.000 1.035 79 V CA -0.314 61.508 62.300 -0.797 0.000 0.867 79 V CB 1.299 32.402 31.823 -1.201 0.000 1.004 79 V HN 0.917 nan 8.190 nan 0.000 0.426 80 M N 6.515 125.856 119.600 -0.431 0.000 2.436 80 M HA 0.637 5.118 4.480 0.001 0.000 0.331 80 M C -0.573 175.649 176.300 -0.131 0.000 1.135 80 M CA -0.566 54.575 55.300 -0.265 0.000 0.987 80 M CB 2.191 34.694 32.600 -0.161 0.000 1.687 80 M HN 0.370 nan 8.290 nan 0.000 0.445 81 M N 2.328 121.910 119.600 -0.031 0.000 2.188 81 M HA 0.281 4.762 4.480 0.001 0.000 0.357 81 M C -0.558 175.771 176.300 0.047 0.000 1.204 81 M CA -0.084 55.269 55.300 0.089 0.000 1.095 81 M CB 1.498 34.161 32.600 0.104 0.000 1.604 81 M HN 0.686 nan 8.290 nan 0.000 0.464 82 Q N 1.927 121.768 119.800 0.069 0.000 2.348 82 Q HA 0.475 4.816 4.340 0.001 0.000 0.265 82 Q C -0.322 175.712 176.000 0.058 0.000 0.998 82 Q CA -0.181 55.643 55.803 0.035 0.000 0.831 82 Q CB 1.554 30.292 28.738 -0.001 0.000 1.251 82 Q HN 1.003 nan 8.270 nan 0.000 0.456 83 G N 3.505 112.347 108.800 0.071 0.000 2.858 83 G HA2 -0.226 3.735 3.960 0.001 0.000 0.266 83 G HA3 -0.226 3.735 3.960 0.001 0.000 0.266 83 G C -0.451 174.462 174.900 0.020 0.000 1.023 83 G CA -0.028 45.138 45.100 0.110 0.000 1.172 83 G HN 0.729 nan 8.290 nan 0.000 0.523 84 R N 0.460 120.923 120.500 -0.063 0.000 2.637 84 R HA 0.795 5.136 4.340 0.001 0.000 0.269 84 R C -0.148 175.998 176.300 -0.256 0.000 1.089 84 R CA -0.528 55.385 56.100 -0.312 0.000 1.177 84 R CB 0.515 30.661 30.300 -0.258 0.000 1.091 84 R HN 0.161 nan 8.270 nan 0.000 0.540 85 F N -0.464 119.394 119.950 -0.154 0.000 2.403 85 F HA 0.375 4.902 4.527 0.001 0.000 0.326 85 F C 0.061 175.737 175.800 -0.207 0.000 1.081 85 F CA -0.665 57.261 58.000 -0.122 0.000 1.041 85 F CB 1.094 39.714 39.000 -0.634 0.000 1.234 85 F HN 0.482 nan 8.300 nan 0.000 0.503 86 H N 0.812 119.920 119.070 0.063 0.000 2.679 86 H HA 0.360 4.917 4.556 0.001 0.000 0.360 86 H C 0.661 175.845 175.328 -0.241 0.000 1.105 86 H CA -0.837 55.041 56.048 -0.283 0.000 1.196 86 H CB 1.655 30.788 29.762 -1.049 0.000 1.636 86 H HN 0.581 nan 8.280 nan 0.000 0.531 87 M N 1.000 120.567 119.600 -0.054 0.000 2.108 87 M HA -0.219 4.261 4.480 0.001 0.000 0.257 87 M C 1.224 177.465 176.300 -0.099 0.000 1.071 87 M CA 2.005 57.276 55.300 -0.048 0.000 1.093 87 M CB -0.333 32.265 32.600 -0.003 0.000 1.345 87 M HN 0.822 nan 8.290 nan 0.000 0.403 88 Y N -1.319 119.037 120.300 0.094 0.000 2.680 88 Y HA 0.006 4.557 4.550 0.001 0.000 0.303 88 Y C 1.496 177.373 175.900 -0.038 0.000 1.166 88 Y CA 0.362 58.463 58.100 0.001 0.000 1.344 88 Y CB -0.978 37.470 38.460 -0.020 0.000 1.002 88 Y HN 0.260 nan 8.280 nan 0.000 0.537 89 E N 0.211 120.286 120.200 -0.209 0.000 2.474 89 E HA 0.204 4.554 4.350 0.001 0.000 0.194 89 E C 1.752 178.162 176.600 -0.317 0.000 1.041 89 E CA 0.564 56.871 56.400 -0.156 0.000 0.874 89 E CB 0.181 29.763 29.700 -0.197 0.000 0.914 89 E HN 0.720 nan 8.360 nan 0.000 0.498 90 G N 0.242 108.867 108.800 -0.291 0.000 2.307 90 G HA2 -0.255 3.705 3.960 0.001 0.000 0.210 90 G HA3 -0.255 3.705 3.960 0.001 0.000 0.210 90 G C -0.226 174.419 174.900 -0.425 0.000 1.005 90 G CA -0.241 44.653 45.100 -0.343 0.000 0.634 90 G HN 0.169 nan 8.290 nan 0.000 0.496 91 Y N 3.597 123.740 120.300 -0.262 0.000 2.811 91 Y HA 0.353 4.903 4.550 0.001 0.000 0.334 91 Y C -0.884 174.746 175.900 -0.450 0.000 1.247 91 Y CA -0.787 57.066 58.100 -0.412 0.000 1.526 91 Y CB -0.108 38.092 38.460 -0.433 0.000 1.284 91 Y HN 0.172 nan 8.280 nan 0.000 0.586 92 P HA 0.021 nan 4.420 nan 0.000 0.277 92 P C 0.451 177.461 177.300 -0.483 0.000 1.271 92 P CA -0.443 62.374 63.100 -0.471 0.000 0.795 92 P CB 1.058 32.371 31.700 -0.645 0.000 1.101 93 L N -0.359 120.711 121.223 -0.255 0.000 2.349 93 L HA -0.101 4.240 4.340 0.001 0.000 0.220 93 L C 1.912 178.723 176.870 -0.098 0.000 1.130 93 L CA 1.338 56.100 54.840 -0.131 0.000 0.791 93 L CB -1.554 40.484 42.059 -0.036 0.000 0.918 93 L HN 0.608 nan 8.230 nan 0.000 0.444 94 W N -2.649 118.642 121.300 -0.015 0.000 3.316 94 W HA 0.226 4.886 4.660 0.001 0.000 0.327 94 W C 1.372 177.957 176.519 0.110 0.000 1.232 94 W CA -0.329 57.039 57.345 0.039 0.000 1.805 94 W CB -0.514 28.986 29.460 0.067 0.000 1.090 94 W HN 0.143 nan 8.180 nan 0.000 0.654 95 K N 0.565 120.775 120.400 -0.317 0.000 2.329 95 K HA 0.015 4.335 4.320 0.001 0.000 0.198 95 K C 2.062 178.427 176.600 -0.392 0.000 1.085 95 K CA 0.344 56.439 56.287 -0.320 0.000 0.961 95 K CB 0.124 32.224 32.500 -0.668 0.000 0.971 95 K HN -0.133 nan 8.250 nan 0.000 0.502 96 V N 1.953 121.656 119.914 -0.350 0.000 2.250 96 V HA -0.291 3.829 4.120 0.001 0.000 0.250 96 V C 2.331 178.376 176.094 -0.080 0.000 1.060 96 V CA 2.649 64.833 62.300 -0.193 0.000 1.030 96 V CB -0.702 31.047 31.823 -0.124 0.000 0.643 96 V HN 0.557 nan 8.190 nan 0.000 0.445 97 T N -3.413 111.091 114.554 -0.084 0.000 3.086 97 T HA 0.018 4.369 4.350 0.001 0.000 0.250 97 T C 1.539 176.151 174.700 -0.146 0.000 1.074 97 T CA 0.331 62.360 62.100 -0.118 0.000 0.988 97 T CB -0.381 68.424 68.868 -0.105 0.000 0.988 97 T HN 0.328 nan 8.240 nan 0.000 0.530 98 F N 3.966 123.781 119.950 -0.225 0.000 2.082 98 F HA -0.082 4.446 4.527 0.001 0.000 0.298 98 F C -1.141 174.355 175.800 -0.506 0.000 1.091 98 F CA 1.533 59.355 58.000 -0.297 0.000 1.230 98 F CB -1.306 37.419 39.000 -0.458 0.000 0.983 98 F HN 0.204 nan 8.300 nan 0.000 0.485 99 P HA -0.175 nan 4.420 nan 0.000 0.215 99 P C 2.131 178.693 177.300 -1.229 0.000 1.157 99 P CA 2.177 64.567 63.100 -1.184 0.000 0.868 99 P CB -0.127 30.985 31.700 -0.980 0.000 0.788 100 V N 0.016 119.481 119.914 -0.748 0.000 2.370 100 V HA -0.294 3.827 4.120 0.001 0.000 0.252 100 V C 2.427 178.233 176.094 -0.480 0.000 1.068 100 V CA 1.900 63.931 62.300 -0.449 0.000 1.061 100 V CB -1.053 30.607 31.823 -0.272 0.000 0.656 100 V HN 0.120 nan 8.190 nan 0.000 0.455 101 R N -0.253 119.856 120.500 -0.652 0.000 2.148 101 R HA -0.093 4.248 4.340 0.001 0.000 0.227 101 R C 2.278 178.272 176.300 -0.510 0.000 1.103 101 R CA 1.506 57.160 56.100 -0.743 0.000 0.983 101 R CB -0.366 29.113 30.300 -1.369 0.000 0.874 101 R HN 0.660 nan 8.270 nan 0.000 0.451 102 V N -1.730 117.800 119.914 -0.640 0.000 2.302 102 V HA -0.127 3.993 4.120 0.001 0.000 0.243 102 V C 1.884 177.950 176.094 -0.048 0.000 1.036 102 V CA 1.177 63.263 62.300 -0.357 0.000 1.020 102 V CB -0.828 30.761 31.823 -0.390 0.000 0.657 102 V HN -0.032 nan 8.190 nan 0.000 0.453 103 F N 1.922 121.807 119.950 -0.108 0.000 2.063 103 F HA -0.227 4.301 4.527 0.001 0.000 0.297 103 F C 2.491 178.290 175.800 -0.002 0.000 1.099 103 F CA 2.066 60.033 58.000 -0.056 0.000 1.220 103 F CB -2.023 36.922 39.000 -0.091 0.000 0.972 103 F HN 0.480 nan 8.300 nan 0.000 0.487 104 H N 0.387 119.501 119.070 0.073 0.000 2.296 104 H HA -0.217 4.339 4.556 0.001 0.000 0.291 104 H C 2.215 177.581 175.328 0.063 0.000 1.074 104 H CA 2.486 58.561 56.048 0.045 0.000 1.176 104 H CB -0.821 28.953 29.762 0.020 0.000 1.357 104 H HN 0.233 nan 8.280 nan 0.000 0.520 105 L N -0.471 120.706 121.223 -0.077 0.000 2.189 105 L HA -0.176 4.165 4.340 0.001 0.000 0.214 105 L C 2.339 179.190 176.870 -0.031 0.000 1.097 105 L CA 0.501 55.264 54.840 -0.128 0.000 0.764 105 L CB -0.419 41.604 42.059 -0.060 0.000 0.900 105 L HN 0.309 nan 8.230 nan 0.000 0.436 106 L N -0.206 121.052 121.223 0.058 0.000 2.353 106 L HA -0.079 4.261 4.340 0.001 0.000 0.220 106 L C 1.802 178.708 176.870 0.061 0.000 1.133 106 L CA 1.766 56.671 54.840 0.108 0.000 0.798 106 L CB -0.945 41.240 42.059 0.210 0.000 0.922 106 L HN 0.453 nan 8.230 nan 0.000 0.445 107 G N -2.197 106.610 108.800 0.011 0.000 2.213 107 G HA2 -0.244 3.716 3.960 0.001 0.000 0.226 107 G HA3 -0.244 3.716 3.960 0.001 0.000 0.226 107 G C 0.473 175.394 174.900 0.035 0.000 0.992 107 G CA 0.066 45.170 45.100 0.006 0.000 0.632 107 G HN 0.090 nan 8.290 nan 0.000 0.511 108 V N 2.395 122.340 119.914 0.052 0.000 2.752 108 V HA 0.305 4.426 4.120 0.001 0.000 0.306 108 V C 1.363 177.497 176.094 0.067 0.000 1.099 108 V CA 1.960 64.279 62.300 0.032 0.000 1.240 108 V CB 1.260 33.087 31.823 0.008 0.000 0.887 108 V HN 0.687 nan 8.190 nan 0.000 0.499 109 D N 0.914 121.342 120.400 0.047 0.000 2.520 109 D HA 0.123 4.763 4.640 0.001 0.000 0.223 109 D C 0.270 176.596 176.300 0.044 0.000 1.186 109 D CA 0.006 54.045 54.000 0.065 0.000 0.821 109 D CB 0.532 41.370 40.800 0.062 0.000 1.072 109 D HN 0.505 nan 8.370 nan 0.000 0.518 110 T N 0.526 115.094 114.554 0.023 0.000 2.900 110 T HA 0.573 4.924 4.350 0.001 0.000 0.295 110 T C -1.529 173.142 174.700 -0.049 0.000 1.044 110 T CA -0.707 61.403 62.100 0.017 0.000 0.995 110 T CB 2.271 71.176 68.868 0.061 0.000 1.072 110 T HN 0.061 nan 8.240 nan 0.000 0.473 111 L N 3.063 124.232 121.223 -0.090 0.000 2.385 111 L HA 0.866 5.207 4.340 0.001 0.000 0.273 111 L C -1.021 175.661 176.870 -0.313 0.000 0.990 111 L CA -0.926 53.816 54.840 -0.163 0.000 0.821 111 L CB 1.726 43.713 42.059 -0.120 0.000 1.279 111 L HN 0.533 nan 8.230 nan 0.000 0.412 112 V N 6.339 126.009 119.914 -0.406 0.000 2.540 112 V HA 0.862 4.982 4.120 0.001 0.000 0.302 112 V C -1.293 174.578 176.094 -0.371 0.000 1.035 112 V CA -0.324 61.585 62.300 -0.651 0.000 0.873 112 V CB 2.047 33.313 31.823 -0.928 0.000 0.992 112 V HN 0.770 nan 8.190 nan 0.000 0.428 113 V N 3.330 123.045 119.914 -0.331 0.000 2.540 113 V HA 0.912 5.032 4.120 0.001 0.000 0.302 113 V C 0.002 176.013 176.094 -0.139 0.000 1.035 113 V CA 0.091 62.270 62.300 -0.202 0.000 0.873 113 V CB 1.155 32.863 31.823 -0.192 0.000 0.992 113 V HN 1.120 nan 8.190 nan 0.000 0.428 114 T N 1.722 116.240 114.554 -0.060 0.000 2.885 114 T HA 0.713 5.063 4.350 0.001 0.000 0.285 114 T C -0.576 174.136 174.700 0.019 0.000 1.019 114 T CA -0.725 61.392 62.100 0.028 0.000 1.010 114 T CB 1.923 70.839 68.868 0.080 0.000 1.022 114 T HN 1.062 nan 8.240 nan 0.000 0.466 115 N N 0.237 118.976 118.700 0.064 0.000 2.902 115 N HA 0.630 5.370 4.740 0.001 0.000 0.268 115 N C -1.337 174.278 175.510 0.174 0.000 1.450 115 N CA -1.300 51.819 53.050 0.116 0.000 0.819 115 N CB 1.992 40.553 38.487 0.123 0.000 1.540 115 N HN 0.878 nan 8.380 nan 0.000 0.545 116 A N -0.447 122.497 122.820 0.207 0.000 2.320 116 A HA 0.929 5.250 4.320 0.001 0.000 0.334 116 A C -0.736 176.987 177.584 0.232 0.000 1.147 116 A CA -0.287 51.864 52.037 0.190 0.000 0.820 116 A CB 1.202 20.296 19.000 0.156 0.000 1.218 116 A HN 1.094 nan 8.150 nan 0.000 0.482 117 A N -0.177 122.751 122.820 0.181 0.000 2.586 117 A HA 0.730 5.050 4.320 0.001 0.000 0.291 117 A C -0.268 177.363 177.584 0.078 0.000 1.062 117 A CA -0.005 52.127 52.037 0.159 0.000 0.666 117 A CB 0.607 19.745 19.000 0.231 0.000 1.281 117 A HN 2.096 nan 8.150 nan 0.000 0.421 118 G N -0.224 108.583 108.800 0.012 0.000 2.379 118 G HA2 0.610 4.570 3.960 0.001 0.000 0.327 118 G HA3 0.610 4.570 3.960 0.001 0.000 0.327 118 G C 0.161 175.037 174.900 -0.040 0.000 1.145 118 G CA 0.102 45.176 45.100 -0.043 0.000 0.905 118 G HN 1.422 nan 8.290 nan 0.000 0.466 119 G N 0.328 109.115 108.800 -0.023 0.000 2.339 119 G HA2 0.468 4.429 3.960 0.001 0.000 0.287 119 G HA3 0.468 4.429 3.960 0.001 0.000 0.287 119 G C 0.465 175.281 174.900 -0.140 0.000 1.163 119 G CA -0.449 44.626 45.100 -0.043 0.000 0.872 119 G HN 0.533 nan 8.290 nan 0.000 0.464 120 L N 2.000 123.069 121.223 -0.257 0.000 2.730 120 L HA 0.264 4.604 4.340 0.001 0.000 0.236 120 L C 1.170 177.869 176.870 -0.284 0.000 1.061 120 L CA -0.427 54.279 54.840 -0.223 0.000 0.898 120 L CB -0.077 41.861 42.059 -0.201 0.000 1.270 120 L HN 0.434 nan 8.230 nan 0.000 0.500 121 N N 2.091 120.478 118.700 -0.523 0.000 2.483 121 N HA 0.039 4.779 4.740 0.001 0.000 0.264 121 N C -1.957 173.392 175.510 -0.267 0.000 1.197 121 N CA -1.055 51.700 53.050 -0.492 0.000 0.927 121 N CB 1.748 39.744 38.487 -0.818 0.000 1.065 121 N HN -0.105 nan 8.380 nan 0.000 0.461 122 P HA 0.036 nan 4.420 nan 0.000 0.221 122 P C 0.592 177.946 177.300 0.090 0.000 1.155 122 P CA 1.075 64.175 63.100 -0.001 0.000 0.812 122 P CB 0.273 31.967 31.700 -0.009 0.000 0.801 123 K N -1.534 118.945 120.400 0.132 0.000 2.525 123 K HA -0.137 4.184 4.320 0.001 0.000 0.199 123 K C 0.167 176.999 176.600 0.386 0.000 1.047 123 K CA 0.948 57.380 56.287 0.241 0.000 0.930 123 K CB -0.709 31.955 32.500 0.274 0.000 0.763 123 K HN 0.177 nan 8.250 nan 0.000 0.492 124 F N 0.532 120.479 119.950 -0.006 0.000 2.492 124 F HA 0.306 4.833 4.527 0.001 0.000 0.327 124 F C -0.238 175.558 175.800 -0.007 0.000 1.079 124 F CA -1.772 56.224 58.000 -0.006 0.000 0.967 124 F CB 1.749 40.743 39.000 -0.010 0.000 1.169 124 F HN -0.119 nan 8.300 nan 0.000 0.472 125 E N 0.816 121.084 120.200 0.114 0.000 2.248 125 E HA 0.503 4.853 4.350 0.001 0.000 0.267 125 E C -1.047 175.581 176.600 0.045 0.000 0.877 125 E CA -1.307 55.132 56.400 0.065 0.000 0.759 125 E CB 2.444 32.163 29.700 0.032 0.000 1.182 125 E HN 0.424 nan 8.360 nan 0.000 0.418 126 V N 2.216 122.154 119.914 0.040 0.000 2.752 126 V HA 0.264 4.384 4.120 0.001 0.000 0.306 126 V C 1.098 177.204 176.094 0.019 0.000 1.099 126 V CA 1.761 64.078 62.300 0.028 0.000 1.240 126 V CB -0.061 31.767 31.823 0.009 0.000 0.887 126 V HN 1.049 nan 8.190 nan 0.000 0.499 127 G N 3.638 112.450 108.800 0.020 0.000 2.258 127 G HA2 -0.218 3.743 3.960 0.001 0.000 0.233 127 G HA3 -0.218 3.743 3.960 0.001 0.000 0.233 127 G C 0.038 174.938 174.900 0.000 0.000 1.006 127 G CA 0.235 45.346 45.100 0.019 0.000 0.620 127 G HN 0.975 nan 8.290 nan 0.000 0.511 128 D N 0.457 120.840 120.400 -0.030 0.000 2.390 128 D HA 0.432 5.072 4.640 0.001 0.000 0.236 128 D C 0.741 176.972 176.300 -0.114 0.000 1.189 128 D CA 0.406 54.337 54.000 -0.116 0.000 0.887 128 D CB 0.638 41.293 40.800 -0.242 0.000 1.198 128 D HN 0.360 nan 8.370 nan 0.000 0.444 129 I N 1.723 122.169 120.570 -0.207 0.000 2.378 129 I HA 0.217 4.387 4.170 0.001 0.000 0.291 129 I C 0.103 176.126 176.117 -0.157 0.000 0.992 129 I CA -0.483 60.737 61.300 -0.134 0.000 1.154 129 I CB 1.426 39.313 38.000 -0.189 0.000 1.315 129 I HN 0.106 nan 8.210 nan 0.000 0.448 130 M N 7.560 127.165 119.600 0.008 0.000 2.129 130 M HA 0.401 4.882 4.480 0.001 0.000 0.348 130 M C -1.315 175.081 176.300 0.159 0.000 1.116 130 M CA -0.590 54.744 55.300 0.058 0.000 1.022 130 M CB 1.155 33.886 32.600 0.219 0.000 1.599 130 M HN 0.509 nan 8.290 nan 0.000 0.449 131 L N 5.966 127.268 121.223 0.131 0.000 2.371 131 L HA 0.411 4.752 4.340 0.001 0.000 0.272 131 L C -0.910 175.930 176.870 -0.049 0.000 1.124 131 L CA -0.461 54.420 54.840 0.069 0.000 0.816 131 L CB 1.054 43.189 42.059 0.128 0.000 1.129 131 L HN 0.782 nan 8.230 nan 0.000 0.448 132 I N 5.376 125.839 120.570 -0.179 0.000 2.337 132 I HA 0.150 4.320 4.170 0.001 0.000 0.291 132 I C 1.302 177.231 176.117 -0.313 0.000 1.046 132 I CA 0.143 61.288 61.300 -0.259 0.000 1.324 132 I CB 1.148 38.914 38.000 -0.389 0.000 1.409 132 I HN 0.671 nan 8.210 nan 0.000 0.494 133 R N 2.688 123.045 120.500 -0.239 0.000 2.093 133 R HA 0.032 4.373 4.340 0.001 0.000 0.224 133 R C -0.060 176.061 176.300 -0.299 0.000 1.101 133 R CA 1.038 57.036 56.100 -0.169 0.000 0.979 133 R CB 0.324 30.583 30.300 -0.069 0.000 0.877 133 R HN 0.668 nan 8.270 nan 0.000 0.441 134 D N -1.909 118.206 120.400 -0.475 0.000 2.671 134 D HA 0.140 4.781 4.640 0.001 0.000 0.273 134 D C -1.568 174.545 176.300 -0.313 0.000 1.264 134 D CA -0.494 53.266 54.000 -0.399 0.000 0.788 134 D CB 1.201 41.913 40.800 -0.147 0.000 1.324 134 D HN 0.282 nan 8.370 nan 0.000 0.424 135 H N -0.830 118.207 119.070 -0.054 0.000 2.894 135 H HA 0.716 5.272 4.556 0.001 0.000 0.368 135 H C -0.817 174.534 175.328 0.039 0.000 1.181 135 H CA -1.004 55.066 56.048 0.035 0.000 1.146 135 H CB 1.523 31.374 29.762 0.149 0.000 1.839 135 H HN 0.216 nan 8.280 nan 0.000 0.557 136 I N 2.000 122.733 120.570 0.271 0.000 2.378 136 I HA 0.070 4.241 4.170 0.001 0.000 0.291 136 I C -0.042 176.052 176.117 -0.037 0.000 0.992 136 I CA -0.719 60.666 61.300 0.143 0.000 1.154 136 I CB 1.451 39.506 38.000 0.091 0.000 1.315 136 I HN 0.512 nan 8.210 nan 0.000 0.448 137 N N 6.158 124.701 118.700 -0.262 0.000 2.719 137 N HA 0.129 4.870 4.740 0.001 0.000 0.243 137 N C 0.573 175.791 175.510 -0.486 0.000 1.104 137 N CA -0.143 52.672 53.050 -0.392 0.000 0.981 137 N CB 0.650 38.901 38.487 -0.394 0.000 1.290 137 N HN 0.520 nan 8.380 nan 0.000 0.513 138 L N 4.895 125.989 121.223 -0.214 0.000 2.072 138 L HA 0.146 4.487 4.340 0.001 0.000 0.205 138 L C -0.762 176.092 176.870 -0.027 0.000 1.079 138 L CA 1.422 56.218 54.840 -0.072 0.000 0.752 138 L CB -1.073 41.011 42.059 0.042 0.000 0.906 138 L HN 0.396 nan 8.230 nan 0.000 0.436 139 P HA -0.081 nan 4.420 nan 0.000 0.217 139 P C 1.588 178.878 177.300 -0.016 0.000 1.150 139 P CA 1.522 64.619 63.100 -0.005 0.000 0.832 139 P CB -0.190 31.504 31.700 -0.011 0.000 0.787 140 G N -1.324 107.415 108.800 -0.103 0.000 2.448 140 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 140 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 140 G C 1.091 176.024 174.900 0.055 0.000 1.127 140 G CA 0.323 45.390 45.100 -0.055 0.000 0.766 140 G HN 0.135 nan 8.290 nan 0.000 0.552 141 F N 1.687 121.660 119.950 0.039 0.000 2.216 141 F HA 0.013 4.540 4.527 0.001 0.000 0.300 141 F C 2.852 178.672 175.800 0.034 0.000 1.085 141 F CA 1.037 59.061 58.000 0.040 0.000 1.326 141 F CB -0.316 38.706 39.000 0.037 0.000 1.027 141 F HN 0.087 nan 8.300 nan 0.000 0.497 142 S N -1.440 114.394 115.700 0.224 0.000 2.470 142 S HA 0.255 4.726 4.470 0.001 0.000 0.225 142 S C 1.971 176.628 174.600 0.094 0.000 1.006 142 S CA 0.951 59.231 58.200 0.133 0.000 0.934 142 S CB 0.085 63.347 63.200 0.103 0.000 0.778 142 S HN 0.557 nan 8.310 nan 0.000 0.517 143 G N 0.172 109.023 108.800 0.085 0.000 3.110 143 G HA2 -0.110 3.851 3.960 0.001 0.000 0.205 143 G HA3 -0.110 3.851 3.960 0.001 0.000 0.205 143 G C -0.093 174.839 174.900 0.053 0.000 1.019 143 G CA -0.624 44.517 45.100 0.067 0.000 0.826 143 G HN 0.240 nan 8.290 nan 0.000 0.481 144 Q N 1.859 121.685 119.800 0.044 0.000 2.903 144 Q HA 0.151 4.491 4.340 0.001 0.000 0.243 144 Q C -0.333 175.671 176.000 0.007 0.000 1.366 144 Q CA 0.299 56.117 55.803 0.026 0.000 0.898 144 Q CB -0.263 28.486 28.738 0.018 0.000 1.718 144 Q HN 0.534 nan 8.270 nan 0.000 0.557 145 N N 1.198 119.908 118.700 0.015 0.000 2.284 145 N HA 0.270 5.011 4.740 0.001 0.000 0.300 145 N C -2.278 173.233 175.510 0.002 0.000 1.047 145 N CA -2.062 50.985 53.050 -0.005 0.000 0.821 145 N CB 2.081 40.572 38.487 0.007 0.000 1.337 145 N HN -0.111 nan 8.380 nan 0.000 0.482 146 P HA -0.024 nan 4.420 nan 0.000 0.223 146 P C 0.825 178.118 177.300 -0.012 0.000 1.144 146 P CA 0.653 63.751 63.100 -0.003 0.000 0.783 146 P CB 0.438 32.106 31.700 -0.053 0.000 0.771 147 L N -2.061 119.116 121.223 -0.077 0.000 2.693 147 L HA 0.259 4.600 4.340 0.001 0.000 0.235 147 L C 1.255 178.062 176.870 -0.104 0.000 1.127 147 L CA -0.252 54.481 54.840 -0.178 0.000 0.914 147 L CB -0.921 40.986 42.059 -0.254 0.000 1.193 147 L HN -0.133 nan 8.230 nan 0.000 0.502 148 R N -0.417 120.065 120.500 -0.030 0.000 2.747 148 R HA 0.425 4.766 4.340 0.001 0.000 0.278 148 R C 0.860 177.147 176.300 -0.021 0.000 1.153 148 R CA 0.640 56.732 56.100 -0.013 0.000 1.206 148 R CB 0.062 30.380 30.300 0.029 0.000 1.161 148 R HN 0.228 nan 8.270 nan 0.000 0.589 149 G N 0.517 109.302 108.800 -0.024 0.000 2.668 149 G HA2 -0.266 3.695 3.960 0.001 0.000 0.266 149 G HA3 -0.266 3.695 3.960 0.001 0.000 0.266 149 G C -2.191 172.670 174.900 -0.064 0.000 1.328 149 G CA -0.203 44.866 45.100 -0.052 0.000 0.911 149 G HN 0.690 nan 8.290 nan 0.000 0.567 150 P HA 0.314 nan 4.420 nan 0.000 0.274 150 P C -0.502 176.771 177.300 -0.045 0.000 1.256 150 P CA -0.377 62.690 63.100 -0.056 0.000 0.795 150 P CB 0.868 32.543 31.700 -0.041 0.000 1.038 151 N N 0.146 118.819 118.700 -0.045 0.000 2.372 151 N HA 0.121 4.862 4.740 0.001 0.000 0.291 151 N C -1.045 174.500 175.510 0.058 0.000 1.024 151 N CA -0.453 52.588 53.050 -0.015 0.000 0.873 151 N CB 0.636 39.087 38.487 -0.059 0.000 1.206 151 N HN 0.161 nan 8.380 nan 0.000 0.486 152 D N 2.463 122.966 120.400 0.171 0.000 2.393 152 D HA 0.062 4.703 4.640 0.001 0.000 0.232 152 D C 0.776 177.166 176.300 0.151 0.000 1.192 152 D CA -0.057 54.046 54.000 0.171 0.000 0.882 152 D CB 0.952 41.937 40.800 0.310 0.000 1.038 152 D HN 0.651 nan 8.370 nan 0.000 0.499 153 E N 2.986 123.203 120.200 0.028 0.000 2.136 153 E HA -0.263 4.087 4.350 0.001 0.000 0.202 153 E C 1.645 178.214 176.600 -0.052 0.000 1.019 153 E CA 1.369 57.763 56.400 -0.010 0.000 0.819 153 E CB 0.150 29.822 29.700 -0.047 0.000 0.739 153 E HN 0.316 nan 8.360 nan 0.000 0.458 154 R N -1.522 118.884 120.500 -0.157 0.000 2.185 154 R HA -0.162 4.178 4.340 0.001 0.000 0.247 154 R C 1.370 177.553 176.300 -0.194 0.000 1.159 154 R CA 1.498 57.428 56.100 -0.284 0.000 0.988 154 R CB -0.248 29.635 30.300 -0.695 0.000 0.871 154 R HN 0.242 nan 8.270 nan 0.000 0.458 155 F N -2.406 117.561 119.950 0.028 0.000 2.694 155 F HA 0.423 4.951 4.527 0.001 0.000 0.292 155 F C 1.102 176.675 175.800 -0.378 0.000 1.121 155 F CA 0.672 58.635 58.000 -0.061 0.000 1.352 155 F CB 1.040 40.065 39.000 0.041 0.000 1.107 155 F HN 0.073 nan 8.300 nan 0.000 0.597 156 G N -0.913 107.774 108.800 -0.187 0.000 2.320 156 G HA2 0.216 4.176 3.960 0.001 0.000 0.296 156 G HA3 0.216 4.176 3.960 0.001 0.000 0.296 156 G C -2.033 172.764 174.900 -0.171 0.000 1.306 156 G CA -0.970 43.778 45.100 -0.588 0.000 0.836 156 G HN -0.235 nan 8.290 nan 0.000 0.517 157 D N -0.360 119.980 120.400 -0.101 0.000 2.264 157 D HA 0.360 5.000 4.640 0.001 0.000 0.249 157 D C 1.508 177.882 176.300 0.123 0.000 1.070 157 D CA -0.568 53.463 54.000 0.052 0.000 0.912 157 D CB 2.142 42.980 40.800 0.064 0.000 1.193 157 D HN 0.543 nan 8.370 nan 0.000 0.427 158 R N 1.143 121.618 120.500 -0.041 0.000 2.133 158 R HA -0.169 4.172 4.340 0.001 0.000 0.247 158 R C 0.096 176.151 176.300 -0.409 0.000 1.151 158 R CA 1.589 57.500 56.100 -0.315 0.000 0.971 158 R CB -0.199 29.733 30.300 -0.613 0.000 0.866 158 R HN 0.358 nan 8.270 nan 0.000 0.447 159 F N 2.199 122.203 119.950 0.089 0.000 2.471 159 F HA 0.417 4.945 4.527 0.001 0.000 0.318 159 F C -1.989 173.860 175.800 0.081 0.000 1.308 159 F CA -2.784 55.259 58.000 0.071 0.000 1.162 159 F CB 0.860 39.890 39.000 0.050 0.000 1.383 159 F HN -0.002 nan 8.300 nan 0.000 0.552 160 P HA 0.182 nan 4.420 nan 0.000 0.269 160 P C -0.116 177.274 177.300 0.150 0.000 1.209 160 P CA -0.057 63.150 63.100 0.179 0.000 0.776 160 P CB 1.215 33.033 31.700 0.197 0.000 0.876 161 A N 3.165 126.047 122.820 0.103 0.000 2.332 161 A HA 0.440 4.761 4.320 0.001 0.000 0.258 161 A C 0.960 178.579 177.584 0.058 0.000 1.087 161 A CA -0.124 51.960 52.037 0.078 0.000 0.802 161 A CB 0.081 19.112 19.000 0.053 0.000 1.042 161 A HN 0.554 nan 8.150 nan 0.000 0.489 162 M N 0.749 120.378 119.600 0.049 0.000 2.231 162 M HA 0.018 4.499 4.480 0.001 0.000 0.347 162 M C 1.772 178.069 176.300 -0.006 0.000 0.901 162 M CA 0.897 56.210 55.300 0.022 0.000 1.064 162 M CB -0.810 31.826 32.600 0.061 0.000 1.861 162 M HN 0.912 nan 8.290 nan 0.000 0.638 163 S N 1.416 117.124 115.700 0.014 0.000 2.420 163 S HA -0.157 4.313 4.470 0.001 0.000 0.237 163 S C 0.791 175.398 174.600 0.011 0.000 1.023 163 S CA 1.767 59.973 58.200 0.009 0.000 0.991 163 S CB -0.859 62.352 63.200 0.018 0.000 0.792 163 S HN 0.544 nan 8.310 nan 0.000 0.488 164 D N 0.859 121.264 120.400 0.008 0.000 2.722 164 D HA 0.633 5.274 4.640 0.001 0.000 0.239 164 D C 1.046 177.338 176.300 -0.013 0.000 1.249 164 D CA 0.141 54.146 54.000 0.009 0.000 0.830 164 D CB 0.163 40.966 40.800 0.004 0.000 1.025 164 D HN 0.351 nan 8.370 nan 0.000 0.486 165 A N -0.015 122.793 122.820 -0.019 0.000 1.840 165 A HA -0.025 4.295 4.320 0.001 0.000 0.214 165 A C 0.465 177.870 177.584 -0.297 0.000 1.198 165 A CA 0.456 52.385 52.037 -0.181 0.000 0.608 165 A CB -0.840 17.996 19.000 -0.273 0.000 0.839 165 A HN 0.344 nan 8.150 nan 0.000 0.443 166 Y N 2.137 122.406 120.300 -0.053 0.000 2.620 166 Y HA 0.155 4.706 4.550 0.001 0.000 0.352 166 Y C 0.503 176.397 175.900 -0.010 0.000 1.140 166 Y CA -0.892 57.192 58.100 -0.026 0.000 1.529 166 Y CB -0.185 38.247 38.460 -0.047 0.000 1.321 166 Y HN 0.362 nan 8.280 nan 0.000 0.501 167 D N 3.559 123.989 120.400 0.050 0.000 2.583 167 D HA -0.132 4.509 4.640 0.001 0.000 0.232 167 D C 1.304 177.615 176.300 0.019 0.000 1.128 167 D CA 0.315 54.334 54.000 0.032 0.000 0.859 167 D CB 0.764 41.581 40.800 0.028 0.000 1.169 167 D HN 0.697 nan 8.370 nan 0.000 0.481 168 R N 2.586 123.092 120.500 0.011 0.000 2.057 168 R HA -0.123 4.217 4.340 0.001 0.000 0.229 168 R C 1.817 178.105 176.300 -0.020 0.000 1.136 168 R CA 1.649 57.752 56.100 0.004 0.000 0.952 168 R CB -0.476 29.829 30.300 0.009 0.000 0.848 168 R HN 0.503 nan 8.270 nan 0.000 0.430 169 T N 1.575 116.113 114.554 -0.026 0.000 2.680 169 T HA -0.207 4.144 4.350 0.001 0.000 0.268 169 T C 1.784 176.435 174.700 -0.083 0.000 1.033 169 T CA 1.890 63.967 62.100 -0.039 0.000 1.152 169 T CB -0.097 68.751 68.868 -0.033 0.000 0.859 169 T HN 0.238 nan 8.240 nan 0.000 0.452 170 M N 0.329 119.842 119.600 -0.145 0.000 2.388 170 M HA 0.135 4.615 4.480 0.001 0.000 0.265 170 M C 2.312 178.432 176.300 -0.301 0.000 1.088 170 M CA 0.863 55.966 55.300 -0.328 0.000 1.134 170 M CB -0.735 31.510 32.600 -0.592 0.000 1.384 170 M HN 0.210 nan 8.290 nan 0.000 0.447 171 R N 0.181 120.590 120.500 -0.151 0.000 2.096 171 R HA -0.164 4.176 4.340 0.001 0.000 0.235 171 R C 2.112 178.404 176.300 -0.013 0.000 1.127 171 R CA 1.377 57.441 56.100 -0.060 0.000 0.968 171 R CB -0.331 29.965 30.300 -0.006 0.000 0.861 171 R HN 0.461 nan 8.270 nan 0.000 0.440 172 Q N 0.383 120.171 119.800 -0.020 0.000 1.941 172 Q HA -0.083 4.258 4.340 0.001 0.000 0.201 172 Q C 2.162 178.177 176.000 0.025 0.000 0.982 172 Q CA 1.512 57.322 55.803 0.012 0.000 0.839 172 Q CB -0.027 28.715 28.738 0.007 0.000 0.904 172 Q HN 0.217 nan 8.270 nan 0.000 0.427 173 R N 0.114 120.605 120.500 -0.014 0.000 2.153 173 R HA -0.235 4.105 4.340 0.001 0.000 0.252 173 R C 2.171 178.517 176.300 0.077 0.000 1.158 173 R CA 1.234 57.340 56.100 0.009 0.000 0.975 173 R CB -0.678 29.599 30.300 -0.038 0.000 0.871 173 R HN 0.273 nan 8.270 nan 0.000 0.450 174 A N 1.581 124.440 122.820 0.064 0.000 1.858 174 A HA -0.126 4.194 4.320 0.001 0.000 0.216 174 A C 2.301 180.128 177.584 0.406 0.000 1.190 174 A CA 1.132 53.320 52.037 0.251 0.000 0.617 174 A CB -0.584 18.539 19.000 0.204 0.000 0.827 174 A HN 0.186 nan 8.150 nan 0.000 0.443 175 L N 0.155 121.532 121.223 0.257 0.000 2.079 175 L HA -0.210 4.130 4.340 0.001 0.000 0.210 175 L C 2.920 179.920 176.870 0.217 0.000 1.081 175 L CA 1.532 56.510 54.840 0.230 0.000 0.752 175 L CB -0.371 41.769 42.059 0.136 0.000 0.896 175 L HN 0.437 nan 8.230 nan 0.000 0.433 176 S N -1.022 114.774 115.700 0.159 0.000 2.344 176 S HA -0.199 4.272 4.470 0.001 0.000 0.217 176 S C 1.933 176.614 174.600 0.135 0.000 1.033 176 S CA 1.829 60.098 58.200 0.115 0.000 1.017 176 S CB -0.821 62.426 63.200 0.077 0.000 0.941 176 S HN 0.377 nan 8.310 nan 0.000 0.430 177 T N 1.397 116.060 114.554 0.182 0.000 2.714 177 T HA -0.192 4.159 4.350 0.001 0.000 0.268 177 T C 1.249 176.043 174.700 0.157 0.000 1.036 177 T CA 1.450 63.673 62.100 0.205 0.000 1.148 177 T CB -0.454 68.632 68.868 0.363 0.000 0.856 177 T HN 0.626 nan 8.240 nan 0.000 0.462 178 W N 1.799 123.082 121.300 -0.028 0.000 2.519 178 W HA 0.022 4.682 4.660 0.001 0.000 0.266 178 W C 1.650 178.055 176.519 -0.190 0.000 1.253 178 W CA 0.650 57.806 57.345 -0.315 0.000 1.274 178 W CB -0.085 29.148 29.460 -0.379 0.000 1.114 178 W HN 0.275 nan 8.180 nan 0.000 0.596 179 K N 0.251 120.608 120.400 -0.071 0.000 2.141 179 K HA -0.184 4.136 4.320 0.001 0.000 0.202 179 K C 2.080 178.600 176.600 -0.133 0.000 1.045 179 K CA 1.093 57.301 56.287 -0.131 0.000 0.971 179 K CB -0.510 31.983 32.500 -0.013 0.000 0.795 179 K HN 0.047 nan 8.250 nan 0.000 0.459 180 Q N 1.157 120.920 119.800 -0.062 0.000 2.191 180 Q HA -0.296 4.045 4.340 0.001 0.000 0.219 180 Q C 1.318 177.250 176.000 -0.113 0.000 1.044 180 Q CA 3.060 58.828 55.803 -0.058 0.000 0.933 180 Q CB -0.476 28.256 28.738 -0.009 0.000 1.049 180 Q HN 0.287 nan 8.270 nan 0.000 0.424 181 M N -0.294 119.188 119.600 -0.197 0.000 2.383 181 M HA 0.380 4.860 4.480 0.001 0.000 0.247 181 M C 0.700 176.807 176.300 -0.321 0.000 1.117 181 M CA 0.438 55.596 55.300 -0.236 0.000 0.995 181 M CB 0.717 33.166 32.600 -0.252 0.000 1.480 181 M HN 0.245 nan 8.290 nan 0.000 0.485 182 G N 2.380 110.981 108.800 -0.332 0.000 2.318 182 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 182 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 182 G C -0.243 174.401 174.900 -0.427 0.000 0.329 182 G CA 0.153 45.049 45.100 -0.340 0.000 1.034 182 G HN 0.557 nan 8.290 nan 0.000 0.438 183 E N 1.274 121.063 120.200 -0.685 0.000 2.284 183 E HA 0.524 4.875 4.350 0.001 0.000 0.255 183 E C -0.030 176.406 176.600 -0.274 0.000 1.052 183 E CA -0.831 55.226 56.400 -0.572 0.000 0.904 183 E CB 1.069 30.175 29.700 -0.989 0.000 1.217 183 E HN 0.353 nan 8.360 nan 0.000 0.438 184 Q N 1.201 120.930 119.800 -0.118 0.000 3.429 184 Q HA 0.313 4.654 4.340 0.001 0.000 0.237 184 Q C -1.050 174.978 176.000 0.047 0.000 0.932 184 Q CA -0.052 55.745 55.803 -0.010 0.000 0.731 184 Q CB 0.883 29.604 28.738 -0.028 0.000 1.383 184 Q HN 0.392 nan 8.270 nan 0.000 0.446 185 R N -0.045 120.530 120.500 0.125 0.000 2.803 185 R HA 0.424 4.764 4.340 0.001 0.000 0.276 185 R C -0.175 176.243 176.300 0.198 0.000 0.978 185 R CA -1.035 55.128 56.100 0.104 0.000 0.939 185 R CB 1.538 31.873 30.300 0.057 0.000 1.179 185 R HN 0.082 nan 8.270 nan 0.000 0.472 186 E N 1.408 121.677 120.200 0.115 0.000 2.459 186 E HA -0.056 4.295 4.350 0.001 0.000 0.264 186 E C -0.927 175.648 176.600 -0.041 0.000 1.055 186 E CA -0.174 56.305 56.400 0.132 0.000 0.957 186 E CB 0.464 30.192 29.700 0.047 0.000 0.952 186 E HN 0.312 nan 8.360 nan 0.000 0.448 187 L N 4.954 126.023 121.223 -0.257 0.000 2.456 187 L HA 0.090 4.431 4.340 0.001 0.000 0.277 187 L C 0.067 176.718 176.870 -0.366 0.000 1.124 187 L CA 0.331 54.643 54.840 -0.880 0.000 0.880 187 L CB 0.212 41.625 42.059 -1.075 0.000 1.192 187 L HN 0.402 nan 8.230 nan 0.000 0.463 188 Q N 3.954 123.532 119.800 -0.370 0.000 2.500 188 Q HA 0.285 4.625 4.340 0.001 0.000 0.215 188 Q C -0.468 175.465 176.000 -0.111 0.000 1.062 188 Q CA -0.078 55.552 55.803 -0.288 0.000 0.996 188 Q CB 1.002 29.362 28.738 -0.629 0.000 1.239 188 Q HN 0.759 nan 8.270 nan 0.000 0.578 189 E N -1.544 118.659 120.200 0.004 0.000 2.378 189 E HA 0.571 4.922 4.350 0.001 0.000 0.283 189 E C -1.419 175.267 176.600 0.144 0.000 0.979 189 E CA -0.345 56.093 56.400 0.063 0.000 0.795 189 E CB 1.456 31.178 29.700 0.036 0.000 1.221 189 E HN 0.723 nan 8.360 nan 0.000 0.428 190 G N 1.117 109.983 108.800 0.111 0.000 2.342 190 G HA2 0.346 4.306 3.960 0.001 0.000 0.297 190 G HA3 0.346 4.306 3.960 0.001 0.000 0.297 190 G C -1.296 173.620 174.900 0.028 0.000 1.313 190 G CA -0.528 44.636 45.100 0.108 0.000 0.830 190 G HN 0.385 nan 8.290 nan 0.000 0.506 191 T N 0.405 114.968 114.554 0.015 0.000 2.795 191 T HA 0.489 4.839 4.350 0.001 0.000 0.282 191 T C -1.085 173.653 174.700 0.064 0.000 0.980 191 T CA -0.010 62.090 62.100 0.000 0.000 1.012 191 T CB 1.322 70.186 68.868 -0.005 0.000 0.936 191 T HN 0.507 nan 8.240 nan 0.000 0.457 192 Y N 3.679 123.947 120.300 -0.052 0.000 2.341 192 Y HA 0.552 5.103 4.550 0.001 0.000 0.340 192 Y C -0.226 175.687 175.900 0.021 0.000 0.997 192 Y CA -0.825 57.272 58.100 -0.005 0.000 1.149 192 Y CB 0.773 39.233 38.460 -0.001 0.000 1.171 192 Y HN 0.454 nan 8.280 nan 0.000 0.494 193 V N 9.126 128.895 119.914 -0.242 0.000 2.432 193 V HA 0.272 4.392 4.120 0.001 0.000 0.275 193 V C -0.195 175.692 176.094 -0.345 0.000 1.043 193 V CA -0.727 61.480 62.300 -0.155 0.000 0.925 193 V CB 0.972 32.728 31.823 -0.112 0.000 0.985 193 V HN 0.963 nan 8.190 nan 0.000 0.466 194 M N 7.346 126.917 119.600 -0.049 0.000 2.146 194 M HA 0.409 4.890 4.480 0.001 0.000 0.352 194 M C -1.152 175.146 176.300 -0.003 0.000 1.343 194 M CA 0.106 55.425 55.300 0.031 0.000 1.115 194 M CB 1.114 33.792 32.600 0.131 0.000 1.657 194 M HN 0.589 nan 8.290 nan 0.000 0.471 195 V N 5.264 125.183 119.914 0.008 0.000 2.581 195 V HA 0.539 4.659 4.120 0.001 0.000 0.303 195 V C 0.704 176.849 176.094 0.085 0.000 1.041 195 V CA 0.159 62.479 62.300 0.033 0.000 0.907 195 V CB 1.751 33.583 31.823 0.015 0.000 0.994 195 V HN 1.083 nan 8.190 nan 0.000 0.442 196 A N 4.613 127.483 122.820 0.083 0.000 1.841 196 A HA 0.189 4.510 4.320 0.001 0.000 0.214 196 A C 1.409 179.087 177.584 0.156 0.000 1.195 196 A CA 1.332 53.441 52.037 0.119 0.000 0.611 196 A CB -1.040 18.010 19.000 0.082 0.000 0.835 196 A HN 1.126 nan 8.150 nan 0.000 0.443 197 G N -1.278 107.571 108.800 0.081 0.000 2.667 197 G HA2 0.370 4.330 3.960 0.001 0.000 0.250 197 G HA3 0.370 4.330 3.960 0.001 0.000 0.250 197 G C -1.251 173.647 174.900 -0.004 0.000 1.212 197 G CA -0.097 45.030 45.100 0.044 0.000 0.874 197 G HN 0.269 nan 8.290 nan 0.000 0.561 198 P HA 0.049 nan 4.420 nan 0.000 0.245 198 P C 0.818 177.830 177.300 -0.480 0.000 1.203 198 P CA 0.258 63.116 63.100 -0.402 0.000 0.792 198 P CB 0.341 31.829 31.700 -0.353 0.000 0.997 199 S N -0.606 114.913 115.700 -0.302 0.000 2.681 199 S HA 0.469 4.940 4.470 0.001 0.000 0.270 199 S C -0.183 174.239 174.600 -0.296 0.000 1.209 199 S CA -0.497 57.519 58.200 -0.306 0.000 0.988 199 S CB 0.183 63.304 63.200 -0.131 0.000 1.006 199 S HN -0.174 nan 8.310 nan 0.000 0.558 200 F N 1.024 120.948 119.950 -0.043 0.000 2.450 200 F HA 0.452 4.980 4.527 0.001 0.000 0.328 200 F C 0.819 176.602 175.800 -0.028 0.000 1.068 200 F CA -1.219 56.760 58.000 -0.035 0.000 1.007 200 F CB 0.941 39.922 39.000 -0.030 0.000 1.251 200 F HN 0.599 nan 8.300 nan 0.000 0.492 201 E N -0.314 120.020 120.200 0.224 0.000 2.345 201 E HA 0.272 4.623 4.350 0.001 0.000 0.259 201 E C -0.001 176.635 176.600 0.060 0.000 1.117 201 E CA -0.464 55.996 56.400 0.099 0.000 0.913 201 E CB -0.159 29.576 29.700 0.058 0.000 1.057 201 E HN 0.582 nan 8.360 nan 0.000 0.432 202 T N -2.393 112.182 114.554 0.034 0.000 2.729 202 T HA 0.162 4.512 4.350 0.001 0.000 0.298 202 T C 1.510 176.210 174.700 -0.001 0.000 1.013 202 T CA -0.575 61.535 62.100 0.017 0.000 0.957 202 T CB 0.356 69.231 68.868 0.012 0.000 1.130 202 T HN 0.185 nan 8.240 nan 0.000 0.526 203 V N 0.996 120.903 119.914 -0.011 0.000 2.427 203 V HA -0.063 4.058 4.120 0.001 0.000 0.248 203 V C 3.072 179.156 176.094 -0.018 0.000 1.051 203 V CA 2.053 64.339 62.300 -0.024 0.000 1.048 203 V CB -1.630 30.174 31.823 -0.032 0.000 0.666 203 V HN 1.047 nan 8.190 nan 0.000 0.456 204 A N -0.329 122.486 122.820 -0.009 0.000 1.902 204 A HA -0.255 4.065 4.320 0.001 0.000 0.217 204 A C 2.147 179.728 177.584 -0.005 0.000 1.181 204 A CA 1.951 53.984 52.037 -0.006 0.000 0.623 204 A CB -0.455 18.545 19.000 -0.000 0.000 0.818 204 A HN 0.613 nan 8.150 nan 0.000 0.443 205 E N -0.703 119.496 120.200 -0.001 0.000 2.023 205 E HA -0.227 4.124 4.350 0.001 0.000 0.196 205 E C 2.121 178.716 176.600 -0.009 0.000 1.003 205 E CA 1.634 58.035 56.400 0.002 0.000 0.809 205 E CB -0.443 29.265 29.700 0.013 0.000 0.755 205 E HN 0.683 nan 8.360 nan 0.000 0.449 206 C N 0.956 120.245 119.300 -0.018 0.000 2.401 206 C HA -0.160 4.301 4.460 0.001 0.000 0.276 206 C C 2.485 177.452 174.990 -0.038 0.000 1.233 206 C CA 0.483 59.478 59.018 -0.037 0.000 1.753 206 C CB -1.081 26.629 27.740 -0.050 0.000 2.029 206 C HN 0.390 nan 8.230 nan 0.000 0.478 207 R N 0.716 121.198 120.500 -0.030 0.000 2.115 207 R HA -0.173 4.168 4.340 0.001 0.000 0.239 207 R C 2.354 178.641 176.300 -0.021 0.000 1.133 207 R CA 1.865 57.949 56.100 -0.026 0.000 0.935 207 R CB -1.643 28.646 30.300 -0.018 0.000 0.853 207 R HN 0.590 nan 8.270 nan 0.000 0.433 208 V N 1.213 121.119 119.914 -0.012 0.000 2.295 208 V HA -0.188 3.932 4.120 0.001 0.000 0.246 208 V C 2.165 178.255 176.094 -0.007 0.000 1.049 208 V CA 1.674 63.971 62.300 -0.005 0.000 1.024 208 V CB -0.414 31.412 31.823 0.004 0.000 0.648 208 V HN 0.088 nan 8.190 nan 0.000 0.447 209 L N 1.448 122.662 121.223 -0.015 0.000 2.079 209 L HA -0.198 4.143 4.340 0.001 0.000 0.210 209 L C 2.899 179.745 176.870 -0.041 0.000 1.081 209 L CA 2.651 57.476 54.840 -0.026 0.000 0.752 209 L CB -1.617 40.415 42.059 -0.044 0.000 0.896 209 L HN 0.760 nan 8.230 nan 0.000 0.433 210 Q N 0.746 120.517 119.800 -0.049 0.000 2.123 210 Q HA -0.172 4.168 4.340 0.001 0.000 0.196 210 Q C 1.133 177.107 176.000 -0.043 0.000 0.958 210 Q CA 0.865 56.630 55.803 -0.064 0.000 0.841 210 Q CB -0.482 28.207 28.738 -0.082 0.000 0.915 210 Q HN 0.455 nan 8.270 nan 0.000 0.455 211 K N 0.386 120.769 120.400 -0.028 0.000 3.077 211 K HA 0.139 4.460 4.320 0.001 0.000 0.269 211 K C 0.432 177.029 176.600 -0.005 0.000 0.973 211 K CA 0.365 56.642 56.287 -0.016 0.000 1.162 211 K CB 0.374 32.867 32.500 -0.012 0.000 1.079 211 K HN 0.150 nan 8.250 nan 0.000 0.456 212 L N -1.014 120.207 121.223 -0.002 0.000 3.515 212 L HA 0.335 4.675 4.340 0.001 0.000 0.322 212 L C 0.762 177.641 176.870 0.015 0.000 1.225 212 L CA 0.797 55.649 54.840 0.020 0.000 1.104 212 L CB 0.670 42.751 42.059 0.035 0.000 1.506 212 L HN 0.559 nan 8.230 nan 0.000 0.624 213 G N 0.680 109.475 108.800 -0.009 0.000 2.198 213 G HA2 -0.144 3.817 3.960 0.001 0.000 0.257 213 G HA3 -0.144 3.817 3.960 0.001 0.000 0.257 213 G C 0.472 175.354 174.900 -0.030 0.000 1.042 213 G CA 0.425 45.513 45.100 -0.020 0.000 0.791 213 G HN 0.745 nan 8.290 nan 0.000 0.502 214 A N -0.705 122.088 122.820 -0.045 0.000 2.340 214 A HA 0.674 4.995 4.320 0.001 0.000 0.268 214 A C 1.011 178.516 177.584 -0.132 0.000 1.100 214 A CA 0.385 52.380 52.037 -0.070 0.000 0.803 214 A CB 0.584 19.537 19.000 -0.078 0.000 1.043 214 A HN 0.204 nan 8.150 nan 0.000 0.488 215 D N 0.372 120.675 120.400 -0.161 0.000 2.463 215 D HA 0.257 4.897 4.640 0.001 0.000 0.237 215 D C 0.640 176.719 176.300 -0.369 0.000 1.013 215 D CA 1.224 55.022 54.000 -0.336 0.000 0.910 215 D CB 0.369 40.965 40.800 -0.340 0.000 1.080 215 D HN 0.629 nan 8.370 nan 0.000 0.498 216 A N 1.066 123.780 122.820 -0.178 0.000 2.350 216 A HA 0.553 4.874 4.320 0.001 0.000 0.324 216 A C -0.810 176.605 177.584 -0.282 0.000 1.118 216 A CA -0.527 51.432 52.037 -0.130 0.000 0.783 216 A CB 2.271 21.315 19.000 0.073 0.000 1.236 216 A HN -0.032 nan 8.150 nan 0.000 0.457 217 V N 2.257 122.014 119.914 -0.262 0.000 2.459 217 V HA 0.842 4.963 4.120 0.001 0.000 0.295 217 V C 0.374 176.268 176.094 -0.334 0.000 1.029 217 V CA 0.798 62.879 62.300 -0.365 0.000 0.874 217 V CB 1.230 32.945 31.823 -0.179 0.000 0.985 217 V HN 1.470 nan 8.190 nan 0.000 0.438 218 G N 4.779 113.238 108.800 -0.567 0.000 3.058 218 G HA2 0.531 4.492 3.960 0.001 0.000 0.282 218 G HA3 0.531 4.492 3.960 0.001 0.000 0.282 218 G C -0.750 174.247 174.900 0.161 0.000 1.248 218 G CA -0.667 44.440 45.100 0.013 0.000 0.822 218 G HN 0.621 nan 8.290 nan 0.000 0.579 219 M N 1.426 121.244 119.600 0.363 0.000 3.002 219 M HA 0.350 4.831 4.480 0.001 0.000 0.398 219 M C -0.106 176.369 176.300 0.292 0.000 1.366 219 M CA -0.298 55.213 55.300 0.352 0.000 0.824 219 M CB 1.095 33.977 32.600 0.471 0.000 1.414 219 M HN 0.493 nan 8.290 nan 0.000 0.501 220 S N -2.719 113.121 115.700 0.233 0.000 2.973 220 S HA 0.742 5.213 4.470 0.001 0.000 0.317 220 S C 0.617 175.176 174.600 -0.069 0.000 1.196 220 S CA 0.033 58.221 58.200 -0.020 0.000 0.894 220 S CB 1.687 64.819 63.200 -0.114 0.000 1.292 220 S HN 0.312 nan 8.310 nan 0.000 0.614 221 T N 0.176 114.634 114.554 -0.161 0.000 13.275 221 T HA -0.304 4.046 4.350 0.001 0.000 0.419 221 T C 1.401 176.004 174.700 -0.162 0.000 1.444 221 T CA 1.542 63.518 62.100 -0.207 0.000 2.363 221 T CB -2.361 66.273 68.868 -0.389 0.000 2.804 221 T HN 0.981 nan 8.240 nan 0.000 0.610 222 V N 3.454 123.270 119.914 -0.162 0.000 2.277 222 V HA -0.210 3.911 4.120 0.001 0.000 0.253 222 V C -0.109 175.878 176.094 -0.178 0.000 1.067 222 V CA 2.939 65.094 62.300 -0.241 0.000 1.047 222 V CB -1.869 29.713 31.823 -0.401 0.000 0.649 222 V HN 0.481 nan 8.190 nan 0.000 0.447 223 P HA -0.087 nan 4.420 nan 0.000 0.216 223 P C 1.547 178.775 177.300 -0.120 0.000 1.153 223 P CA 1.224 64.254 63.100 -0.118 0.000 0.844 223 P CB -0.023 31.618 31.700 -0.097 0.000 0.787 224 E N -0.646 119.476 120.200 -0.130 0.000 2.153 224 E HA -0.117 4.234 4.350 0.001 0.000 0.194 224 E C 1.959 178.480 176.600 -0.132 0.000 0.988 224 E CA 0.924 57.242 56.400 -0.137 0.000 0.811 224 E CB -1.001 28.615 29.700 -0.140 0.000 0.746 224 E HN 0.020 nan 8.360 nan 0.000 0.466 225 V N 0.949 120.788 119.914 -0.125 0.000 2.270 225 V HA -0.239 3.882 4.120 0.001 0.000 0.245 225 V C 2.156 178.195 176.094 -0.091 0.000 1.043 225 V CA 1.588 63.804 62.300 -0.140 0.000 1.014 225 V CB -0.443 31.313 31.823 -0.112 0.000 0.645 225 V HN 0.280 nan 8.190 nan 0.000 0.447 226 I N 0.750 121.299 120.570 -0.036 0.000 2.185 226 I HA -0.267 3.903 4.170 0.001 0.000 0.246 226 I C 2.554 178.645 176.117 -0.042 0.000 1.088 226 I CA 2.205 63.498 61.300 -0.012 0.000 1.347 226 I CB -0.641 37.348 38.000 -0.018 0.000 1.041 226 I HN 0.411 nan 8.210 nan 0.000 0.415 227 V N -0.027 119.831 119.914 -0.093 0.000 2.649 227 V HA -0.002 4.119 4.120 0.001 0.000 0.248 227 V C 2.574 178.593 176.094 -0.125 0.000 1.054 227 V CA 1.269 63.498 62.300 -0.117 0.000 1.073 227 V CB -0.371 31.335 31.823 -0.194 0.000 0.699 227 V HN 0.305 nan 8.190 nan 0.000 0.463 228 A N 1.406 124.145 122.820 -0.135 0.000 1.859 228 A HA -0.262 4.059 4.320 0.001 0.000 0.218 228 A C 2.352 179.865 177.584 -0.119 0.000 1.209 228 A CA 2.483 54.442 52.037 -0.131 0.000 0.639 228 A CB -0.848 18.074 19.000 -0.129 0.000 0.835 228 A HN 0.523 nan 8.150 nan 0.000 0.450 229 R N -0.878 119.565 120.500 -0.096 0.000 2.127 229 R HA -0.139 4.202 4.340 0.001 0.000 0.238 229 R C 2.103 178.367 176.300 -0.059 0.000 1.134 229 R CA 1.496 57.548 56.100 -0.079 0.000 0.975 229 R CB -1.144 29.118 30.300 -0.064 0.000 0.865 229 R HN 0.894 nan 8.270 nan 0.000 0.447 230 H N 0.422 119.417 119.070 -0.124 0.000 2.521 230 H HA -0.070 4.487 4.556 0.001 0.000 0.286 230 H C 0.631 175.876 175.328 -0.139 0.000 1.034 230 H CA 1.466 57.448 56.048 -0.109 0.000 1.278 230 H CB 0.268 29.964 29.762 -0.110 0.000 1.386 230 H HN 0.267 nan 8.280 nan 0.000 0.567 231 C N -0.789 118.321 119.300 -0.316 0.000 2.760 231 C HA 0.597 5.058 4.460 0.001 0.000 0.293 231 C C 1.475 176.264 174.990 -0.335 0.000 1.383 231 C CA -0.129 58.612 59.018 -0.462 0.000 1.771 231 C CB -0.785 26.539 27.740 -0.693 0.000 2.353 231 C HN 0.611 nan 8.230 nan 0.000 0.578 232 G N 1.695 110.378 108.800 -0.196 0.000 2.273 232 G HA2 -0.227 3.733 3.960 0.001 0.000 0.280 232 G HA3 -0.227 3.733 3.960 0.001 0.000 0.280 232 G C -0.080 174.780 174.900 -0.066 0.000 1.047 232 G CA 0.182 45.219 45.100 -0.105 0.000 0.869 232 G HN 0.724 nan 8.290 nan 0.000 0.502 233 L N -0.766 120.411 121.223 -0.077 0.000 2.464 233 L HA 0.339 4.680 4.340 0.001 0.000 0.264 233 L C 1.489 178.342 176.870 -0.028 0.000 1.199 233 L CA -0.670 54.154 54.840 -0.028 0.000 0.818 233 L CB 0.659 42.696 42.059 -0.038 0.000 1.102 233 L HN 0.406 nan 8.230 nan 0.000 0.473 234 R N 1.405 121.907 120.500 0.004 0.000 2.298 234 R HA 0.449 4.789 4.340 0.001 0.000 0.310 234 R C -1.448 174.870 176.300 0.029 0.000 1.068 234 R CA -0.380 55.733 56.100 0.022 0.000 0.957 234 R CB 0.851 31.187 30.300 0.060 0.000 1.003 234 R HN 0.396 nan 8.270 nan 0.000 0.454 235 V N 6.417 126.331 119.914 -0.000 0.000 2.680 235 V HA 0.627 4.748 4.120 0.001 0.000 0.309 235 V C -0.511 175.650 176.094 0.112 0.000 1.052 235 V CA -0.602 61.667 62.300 -0.051 0.000 0.908 235 V CB 1.381 33.056 31.823 -0.246 0.000 1.001 235 V HN 0.829 nan 8.190 nan 0.000 0.431 236 F N 0.949 120.808 119.950 -0.151 0.000 2.789 236 F HA 1.047 5.575 4.527 0.001 0.000 0.319 236 F C 0.023 175.664 175.800 -0.265 0.000 1.168 236 F CA -0.291 57.613 58.000 -0.160 0.000 0.934 236 F CB 1.680 40.577 39.000 -0.171 0.000 1.375 236 F HN 0.891 nan 8.300 nan 0.000 0.480 237 G N -0.248 108.303 108.800 -0.415 0.000 2.340 237 G HA2 0.545 4.506 3.960 0.001 0.000 0.299 237 G HA3 0.545 4.506 3.960 0.001 0.000 0.299 237 G C -2.524 171.700 174.900 -1.127 0.000 1.291 237 G CA -0.934 43.678 45.100 -0.814 0.000 0.841 237 G HN 0.674 nan 8.290 nan 0.000 0.500 238 F N -0.335 119.616 119.950 0.001 0.000 2.629 238 F HA 0.799 5.326 4.527 0.001 0.000 0.316 238 F C 0.329 176.149 175.800 0.033 0.000 1.081 238 F CA -0.828 57.189 58.000 0.028 0.000 0.954 238 F CB 2.520 41.532 39.000 0.020 0.000 1.337 238 F HN 0.403 nan 8.300 nan 0.000 0.474 239 S N 1.429 117.275 115.700 0.244 0.000 2.513 239 S HA 0.613 5.083 4.470 0.001 0.000 0.299 239 S C -1.531 173.190 174.600 0.202 0.000 1.087 239 S CA -0.526 57.812 58.200 0.231 0.000 1.012 239 S CB 1.895 65.270 63.200 0.292 0.000 1.044 239 S HN 0.500 nan 8.310 nan 0.000 0.485 240 L N 4.539 125.864 121.223 0.170 0.000 2.259 240 L HA 0.460 4.801 4.340 0.001 0.000 0.288 240 L C -0.808 176.133 176.870 0.119 0.000 1.051 240 L CA -0.437 54.476 54.840 0.121 0.000 0.824 240 L CB -0.088 42.035 42.059 0.107 0.000 1.206 240 L HN 0.474 nan 8.230 nan 0.000 0.429 241 I N 4.875 125.512 120.570 0.110 0.000 2.598 241 I HA 0.086 4.256 4.170 0.001 0.000 0.284 241 I C 1.322 177.480 176.117 0.069 0.000 1.140 241 I CA 0.476 61.851 61.300 0.125 0.000 1.420 241 I CB 0.297 38.401 38.000 0.173 0.000 1.387 241 I HN 0.801 nan 8.210 nan 0.000 0.553 242 T N 1.909 116.487 114.554 0.042 0.000 3.058 242 T HA 0.255 4.605 4.350 0.001 0.000 0.278 242 T C 0.240 174.916 174.700 -0.040 0.000 0.974 242 T CA -0.413 61.686 62.100 -0.000 0.000 0.893 242 T CB 0.100 68.959 68.868 -0.016 0.000 1.138 242 T HN 0.718 nan 8.240 nan 0.000 0.529 243 N N 0.766 119.445 118.700 -0.036 0.000 3.717 243 N HA 0.227 4.967 4.740 0.001 0.000 0.239 243 N C -2.230 173.245 175.510 -0.058 0.000 1.388 243 N CA -0.950 52.059 53.050 -0.070 0.000 0.828 243 N CB 1.250 39.649 38.487 -0.146 0.000 1.468 243 N HN 0.412 nan 8.380 nan 0.000 0.445 244 K N -0.668 119.688 120.400 -0.074 0.000 2.546 244 K HA 0.769 5.090 4.320 0.001 0.000 0.264 244 K C -1.541 174.998 176.600 -0.101 0.000 0.937 244 K CA -0.848 55.391 56.287 -0.081 0.000 0.833 244 K CB 2.736 35.209 32.500 -0.045 0.000 1.378 244 K HN 0.322 nan 8.250 nan 0.000 0.432 245 V N 2.367 122.215 119.914 -0.110 0.000 3.119 245 V HA 0.631 4.751 4.120 0.001 0.000 0.311 245 V C -0.773 175.265 176.094 -0.094 0.000 1.259 245 V CA -0.405 61.833 62.300 -0.103 0.000 1.067 245 V CB 1.879 33.639 31.823 -0.105 0.000 1.123 245 V HN 1.028 nan 8.190 nan 0.000 0.463 246 I N -0.726 119.787 120.570 -0.095 0.000 3.668 246 I HA 0.182 4.352 4.170 0.001 0.000 0.396 246 I C -0.505 175.559 176.117 -0.089 0.000 0.763 246 I CA -0.275 60.974 61.300 -0.084 0.000 1.141 246 I CB -0.337 37.618 38.000 -0.075 0.000 3.425 246 I HN 0.505 nan 8.210 nan 0.000 0.955 247 M N 1.182 120.705 119.600 -0.128 0.000 2.465 247 M HA 0.541 5.022 4.480 0.001 0.000 0.316 247 M C -0.748 175.454 176.300 -0.164 0.000 1.121 247 M CA 0.018 55.225 55.300 -0.155 0.000 0.934 247 M CB 2.492 34.953 32.600 -0.231 0.000 1.692 247 M HN -0.000 nan 8.290 nan 0.000 0.444 248 D N 2.937 123.281 120.400 -0.094 0.000 2.092 248 D HA -0.054 4.586 4.640 0.001 0.000 0.203 248 D C 0.143 176.408 176.300 -0.058 0.000 0.978 248 D CA 1.679 55.652 54.000 -0.046 0.000 0.861 248 D CB -0.484 40.322 40.800 0.010 0.000 1.005 248 D HN 0.732 nan 8.370 nan 0.000 0.450 249 Y N 2.093 122.391 120.300 -0.005 0.000 2.867 249 Y HA 0.039 4.589 4.550 0.001 0.000 0.367 249 Y C -0.286 175.612 175.900 -0.005 0.000 1.310 249 Y CA -0.250 57.847 58.100 -0.004 0.000 1.655 249 Y CB -0.471 37.987 38.460 -0.003 0.000 1.181 249 Y HN 0.066 nan 8.280 nan 0.000 0.533 250 E N 2.761 122.985 120.200 0.041 0.000 6.247 250 E HA -0.158 4.193 4.350 0.001 0.000 0.184 250 E C -1.027 175.528 176.600 -0.075 0.000 1.139 250 E CA 0.642 57.040 56.400 -0.004 0.000 1.420 250 E CB -1.360 28.359 29.700 0.032 0.000 0.963 250 E HN 0.729 nan 8.360 nan 0.000 0.328 251 S N 2.598 118.280 115.700 -0.030 0.000 3.700 251 S HA 0.227 4.698 4.470 0.001 0.000 0.192 251 S C 1.230 175.822 174.600 -0.013 0.000 1.430 251 S CA -0.338 57.843 58.200 -0.031 0.000 0.999 251 S CB 0.035 63.223 63.200 -0.021 0.000 1.411 251 S HN 0.403 nan 8.310 nan 0.000 0.491 252 L N 2.120 123.335 121.223 -0.013 0.000 2.762 252 L HA 0.192 4.532 4.340 0.001 0.000 0.250 252 L C 0.464 177.328 176.870 -0.010 0.000 1.160 252 L CA 0.786 55.624 54.840 -0.003 0.000 0.951 252 L CB -0.216 41.846 42.059 0.004 0.000 1.148 252 L HN 0.534 nan 8.230 nan 0.000 0.424 253 E N -1.564 118.626 120.200 -0.017 0.000 2.377 253 E HA 0.129 4.480 4.350 0.001 0.000 0.277 253 E C -1.080 175.505 176.600 -0.025 0.000 1.190 253 E CA -0.725 55.662 56.400 -0.021 0.000 0.917 253 E CB 0.988 30.669 29.700 -0.033 0.000 1.296 253 E HN -0.081 nan 8.360 nan 0.000 0.417 254 K N -0.240 120.145 120.400 -0.024 0.000 2.096 254 K HA 0.765 5.085 4.320 0.001 0.000 0.263 254 K C 0.416 176.979 176.600 -0.062 0.000 1.013 254 K CA -0.128 56.144 56.287 -0.025 0.000 1.218 254 K CB 0.147 32.650 32.500 0.005 0.000 1.961 254 K HN 0.392 nan 8.250 nan 0.000 0.851 255 A N 0.178 122.956 122.820 -0.070 0.000 2.431 255 A HA 0.084 4.405 4.320 0.001 0.000 0.239 255 A C 0.743 178.066 177.584 -0.435 0.000 1.230 255 A CA 0.064 51.978 52.037 -0.206 0.000 0.928 255 A CB -0.739 18.161 19.000 -0.166 0.000 1.006 255 A HN 0.761 nan 8.150 nan 0.000 0.520 256 N N -0.792 117.802 118.700 -0.177 0.000 2.295 256 N HA 0.071 4.812 4.740 0.001 0.000 0.273 256 N C 0.821 176.340 175.510 0.016 0.000 1.318 256 N CA 0.928 53.985 53.050 0.012 0.000 0.935 256 N CB -0.299 38.295 38.487 0.179 0.000 1.061 256 N HN 0.238 nan 8.380 nan 0.000 0.462 257 H N -2.377 116.749 119.070 0.094 0.000 2.654 257 H HA 0.281 4.837 4.556 0.001 0.000 0.264 257 H C 0.603 175.957 175.328 0.044 0.000 0.954 257 H CA 0.076 56.178 56.048 0.090 0.000 1.199 257 H CB 0.341 30.175 29.762 0.120 0.000 1.446 257 H HN 0.561 nan 8.280 nan 0.000 0.516 258 E N 0.567 120.838 120.200 0.118 0.000 2.409 258 E HA -0.112 4.239 4.350 0.001 0.000 0.198 258 E C 0.006 176.605 176.600 -0.003 0.000 1.024 258 E CA 0.852 57.287 56.400 0.058 0.000 0.861 258 E CB 0.130 29.857 29.700 0.045 0.000 0.788 258 E HN 0.677 nan 8.360 nan 0.000 0.521 259 E N -0.026 120.144 120.200 -0.049 0.000 3.406 259 E HA 0.251 4.601 4.350 0.001 0.000 0.210 259 E C -0.323 176.169 176.600 -0.180 0.000 1.167 259 E CA -0.280 56.060 56.400 -0.099 0.000 1.132 259 E CB 1.109 30.750 29.700 -0.098 0.000 1.309 259 E HN 0.009 nan 8.360 nan 0.000 0.424 260 V N 2.876 122.642 119.914 -0.247 0.000 3.808 260 V HA 0.121 4.242 4.120 0.001 0.000 0.561 260 V C 0.265 176.241 176.094 -0.197 0.000 1.783 260 V CA -0.082 62.044 62.300 -0.291 0.000 2.262 260 V CB 0.043 31.649 31.823 -0.362 0.000 1.153 260 V HN 0.643 nan 8.190 nan 0.000 0.614 261 L N 0.286 121.452 121.223 -0.095 0.000 2.145 261 L HA 0.850 5.191 4.340 0.001 0.000 0.201 261 L C 1.282 178.152 176.870 -0.001 0.000 1.075 261 L CA 1.098 55.928 54.840 -0.016 0.000 0.773 261 L CB -0.509 41.557 42.059 0.012 0.000 0.936 261 L HN 0.947 nan 8.230 nan 0.000 0.451 262 A N 0.625 123.439 122.820 -0.009 0.000 1.758 262 A HA 0.153 4.473 4.320 0.001 0.000 0.226 262 A C 1.328 178.922 177.584 0.016 0.000 1.327 262 A CA 0.733 52.774 52.037 0.007 0.000 0.681 262 A CB -1.716 17.295 19.000 0.019 0.000 1.173 262 A HN 2.093 nan 8.150 nan 0.000 0.234 263 A N 0.228 123.056 122.820 0.013 0.000 4.088 263 A HA 0.200 4.520 4.320 0.001 0.000 0.264 263 A C 1.753 179.349 177.584 0.021 0.000 0.879 263 A CA 2.587 54.634 52.037 0.017 0.000 1.031 263 A CB -2.146 16.865 19.000 0.019 0.000 0.944 263 A HN 3.567 nan 8.150 nan 0.000 0.649 264 G N -2.622 106.192 108.800 0.024 0.000 2.464 264 G HA2 -0.179 3.782 3.960 0.001 0.000 0.216 264 G HA3 -0.179 3.782 3.960 0.001 0.000 0.216 264 G C 0.494 175.416 174.900 0.036 0.000 1.186 264 G CA 0.728 45.846 45.100 0.031 0.000 1.010 264 G HN 0.775 nan 8.290 nan 0.000 0.585 265 K N 0.565 120.987 120.400 0.037 0.000 2.077 265 K HA -0.307 4.014 4.320 0.001 0.000 0.213 265 K C 2.788 179.411 176.600 0.039 0.000 1.051 265 K CA 2.785 59.094 56.287 0.038 0.000 0.929 265 K CB -0.339 32.181 32.500 0.034 0.000 0.715 265 K HN 0.608 nan 8.250 nan 0.000 0.451 266 Q N 0.454 120.275 119.800 0.034 0.000 2.061 266 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 266 Q C 2.008 178.036 176.000 0.047 0.000 0.984 266 Q CA 1.917 57.741 55.803 0.036 0.000 0.846 266 Q CB -0.951 27.804 28.738 0.028 0.000 0.902 266 Q HN 0.338 nan 8.270 nan 0.000 0.421 267 A N 1.025 123.873 122.820 0.046 0.000 1.902 267 A HA 0.071 4.392 4.320 0.001 0.000 0.217 267 A C 2.347 179.969 177.584 0.064 0.000 1.181 267 A CA 2.171 54.241 52.037 0.055 0.000 0.623 267 A CB -0.997 18.029 19.000 0.045 0.000 0.818 267 A HN 0.489 nan 8.150 nan 0.000 0.443 268 A N -1.287 121.567 122.820 0.057 0.000 1.855 268 A HA -0.077 4.244 4.320 0.001 0.000 0.213 268 A C 2.098 179.719 177.584 0.062 0.000 1.195 268 A CA 1.742 53.816 52.037 0.060 0.000 0.610 268 A CB -0.634 18.400 19.000 0.057 0.000 0.837 268 A HN 0.479 nan 8.150 nan 0.000 0.444 269 Q N -0.158 119.676 119.800 0.057 0.000 2.118 269 Q HA -0.285 4.056 4.340 0.001 0.000 0.211 269 Q C 2.045 178.089 176.000 0.074 0.000 0.998 269 Q CA 2.606 58.443 55.803 0.056 0.000 0.872 269 Q CB -0.242 28.523 28.738 0.046 0.000 0.925 269 Q HN 0.600 nan 8.270 nan 0.000 0.414 270 K N -0.344 120.108 120.400 0.087 0.000 2.032 270 K HA -0.110 4.211 4.320 0.001 0.000 0.209 270 K C 1.863 178.572 176.600 0.182 0.000 1.048 270 K CA 1.230 57.594 56.287 0.129 0.000 0.927 270 K CB -0.465 32.126 32.500 0.152 0.000 0.712 270 K HN 0.268 nan 8.250 nan 0.000 0.441 271 L N 1.098 122.403 121.223 0.136 0.000 2.042 271 L HA -0.249 4.092 4.340 0.001 0.000 0.210 271 L C 1.897 178.803 176.870 0.059 0.000 1.076 271 L CA 1.911 56.809 54.840 0.097 0.000 0.749 271 L CB -0.476 41.610 42.059 0.045 0.000 0.893 271 L HN 0.426 nan 8.230 nan 0.000 0.432 272 E N -0.580 119.658 120.200 0.064 0.000 2.077 272 E HA -0.296 4.054 4.350 0.001 0.000 0.193 272 E C 1.996 178.638 176.600 0.070 0.000 0.989 272 E CA 1.300 57.729 56.400 0.048 0.000 0.800 272 E CB -0.271 29.457 29.700 0.046 0.000 0.746 272 E HN 0.663 nan 8.360 nan 0.000 0.452 273 Q N 0.131 119.996 119.800 0.108 0.000 2.050 273 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 273 Q C 2.099 178.219 176.000 0.200 0.000 0.980 273 Q CA 1.355 57.233 55.803 0.124 0.000 0.840 273 Q CB -0.294 28.508 28.738 0.106 0.000 0.898 273 Q HN 0.217 nan 8.270 nan 0.000 0.424 274 F N 1.120 121.079 119.950 0.015 0.000 2.095 274 F HA -0.187 4.341 4.527 0.001 0.000 0.298 274 F C 1.987 177.778 175.800 -0.016 0.000 1.104 274 F CA 0.914 58.925 58.000 0.018 0.000 1.232 274 F CB -0.635 38.377 39.000 0.020 0.000 0.987 274 F HN -0.176 nan 8.300 nan 0.000 0.475 275 V N -0.605 119.213 119.914 -0.160 0.000 2.343 275 V HA -0.283 3.837 4.120 0.001 0.000 0.247 275 V C 2.758 178.847 176.094 -0.009 0.000 1.051 275 V CA 2.007 64.211 62.300 -0.161 0.000 1.036 275 V CB -1.114 30.647 31.823 -0.103 0.000 0.654 275 V HN 0.490 nan 8.190 nan 0.000 0.451 276 S N -0.467 115.253 115.700 0.033 0.000 2.368 276 S HA -0.154 4.316 4.470 0.001 0.000 0.225 276 S C 1.888 176.538 174.600 0.083 0.000 1.030 276 S CA 1.698 59.933 58.200 0.058 0.000 0.999 276 S CB -0.350 62.887 63.200 0.061 0.000 0.844 276 S HN 0.505 nan 8.310 nan 0.000 0.459 277 I N 1.418 122.058 120.570 0.117 0.000 2.142 277 I HA -0.193 3.977 4.170 0.001 0.000 0.240 277 I C 2.056 178.245 176.117 0.121 0.000 1.078 277 I CA 1.207 62.589 61.300 0.137 0.000 1.343 277 I CB -0.461 37.664 38.000 0.208 0.000 1.046 277 I HN 0.268 nan 8.210 nan 0.000 0.405 278 L N -0.133 121.150 121.223 0.101 0.000 2.450 278 L HA -0.252 4.088 4.340 0.001 0.000 0.225 278 L C 2.478 179.421 176.870 0.122 0.000 1.145 278 L CA 0.531 55.428 54.840 0.095 0.000 0.801 278 L CB -0.587 41.513 42.059 0.068 0.000 0.924 278 L HN 0.350 nan 8.230 nan 0.000 0.447 279 M N -0.416 119.253 119.600 0.115 0.000 2.195 279 M HA -0.233 4.248 4.480 0.001 0.000 0.260 279 M C 2.503 178.862 176.300 0.098 0.000 1.066 279 M CA 2.042 57.410 55.300 0.113 0.000 1.089 279 M CB -1.242 31.414 32.600 0.093 0.000 1.377 279 M HN 0.372 nan 8.290 nan 0.000 0.411 280 A N -1.128 121.743 122.820 0.085 0.000 1.969 280 A HA -0.057 4.263 4.320 0.001 0.000 0.218 280 A C 2.243 179.861 177.584 0.057 0.000 1.169 280 A CA 1.725 53.803 52.037 0.068 0.000 0.635 280 A CB -0.566 18.473 19.000 0.065 0.000 0.810 280 A HN 0.509 nan 8.150 nan 0.000 0.445 281 S N -0.531 115.201 115.700 0.054 0.000 2.593 281 S HA 0.251 4.721 4.470 0.001 0.000 0.217 281 S C 0.410 175.022 174.600 0.020 0.000 0.966 281 S CA -0.127 58.088 58.200 0.024 0.000 0.914 281 S CB -0.297 62.897 63.200 -0.011 0.000 0.776 281 S HN 0.461 nan 8.310 nan 0.000 0.523 282 I N 3.496 124.102 120.570 0.059 0.000 2.352 282 I HA 0.218 4.389 4.170 0.001 0.000 0.290 282 I C -2.397 173.754 176.117 0.056 0.000 1.036 282 I CA -2.618 58.725 61.300 0.072 0.000 1.336 282 I CB 0.838 38.918 38.000 0.133 0.000 1.407 282 I HN -0.142 nan 8.210 nan 0.000 0.497 283 P HA -0.075 nan 4.420 nan 0.000 0.263 283 P C -0.205 177.122 177.300 0.045 0.000 1.168 283 P CA 0.057 63.179 63.100 0.036 0.000 0.759 283 P CB 0.240 31.958 31.700 0.030 0.000 0.782 284 L N 6.228 127.477 121.223 0.042 0.000 2.474 284 L HA 0.070 4.410 4.340 0.001 0.000 0.259 284 L C -0.835 176.061 176.870 0.043 0.000 1.232 284 L CA -0.815 54.053 54.840 0.047 0.000 0.821 284 L CB -0.269 41.816 42.059 0.043 0.000 1.108 284 L HN 0.385 nan 8.230 nan 0.000 0.495 285 P HA -0.005 nan 4.420 nan 0.000 0.212 285 P C 0.733 178.053 177.300 0.034 0.000 1.131 285 P CA 0.544 63.668 63.100 0.040 0.000 0.901 285 P CB 0.038 31.763 31.700 0.043 0.000 0.788 286 D N -0.788 119.633 120.400 0.035 0.000 2.357 286 D HA -0.161 4.480 4.640 0.001 0.000 0.216 286 D C 1.680 177.994 176.300 0.024 0.000 0.973 286 D CA 1.234 55.252 54.000 0.030 0.000 0.912 286 D CB 0.039 40.858 40.800 0.031 0.000 0.900 286 D HN 0.202 nan 8.370 nan 0.000 0.501 287 K N -1.926 118.488 120.400 0.024 0.000 2.159 287 K HA 0.090 4.410 4.320 0.001 0.000 0.154 287 K C -0.433 176.180 176.600 0.020 0.000 2.479 287 K CA 0.458 56.757 56.287 0.020 0.000 1.260 287 K CB -0.563 31.947 32.500 0.018 0.000 2.751 287 K HN 0.090 nan 8.250 nan 0.000 0.414 288 A N 2.400 125.234 122.820 0.023 0.000 1.617 288 A HA -0.033 4.288 4.320 0.001 0.000 0.240 288 A C 0.092 177.686 177.584 0.018 0.000 1.149 288 A CA 2.054 54.104 52.037 0.022 0.000 0.833 288 A CB -1.131 17.884 19.000 0.026 0.000 1.132 288 A HN 0.473 nan 8.150 nan 0.000 0.275 289 S N 0.000 115.709 115.700 0.015 0.000 2.498 289 S HA 0.000 4.471 4.470 0.001 0.000 0.327 289 S CA 0.000 58.208 58.200 0.013 0.000 1.107 289 S CB 0.000 63.207 63.200 0.012 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517