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 1u1f_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQXXXXNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 4 S N 0.763 116.447 115.700 -0.027 0.000 2.546 4 S HA 0.348 4.818 4.470 0.000 0.000 0.272 4 S C -0.773 173.785 174.600 -0.070 0.000 1.140 4 S CA -0.516 57.660 58.200 -0.041 0.000 0.920 4 S CB 1.599 64.770 63.200 -0.049 0.000 1.083 4 S HN 0.131 nan 8.310 nan 0.000 0.476 5 D N 1.699 122.050 120.400 -0.082 0.000 2.367 5 D HA 0.128 4.768 4.640 0.000 0.000 0.207 5 D C 0.906 177.086 176.300 -0.200 0.000 1.034 5 D CA 0.838 54.767 54.000 -0.119 0.000 0.861 5 D CB 0.819 41.568 40.800 -0.085 0.000 0.943 5 D HN 0.490 nan 8.370 nan 0.000 0.515 6 V N -2.722 117.083 119.914 -0.181 0.000 3.166 6 V HA 0.378 4.498 4.120 0.000 0.000 0.317 6 V C 0.795 176.756 176.094 -0.222 0.000 1.136 6 V CA -0.768 61.389 62.300 -0.238 0.000 1.035 6 V CB 0.900 32.663 31.823 -0.100 0.000 1.110 6 V HN -0.237 nan 8.190 nan 0.000 0.450 7 F N -0.022 119.871 119.950 -0.095 0.000 2.317 7 F HA 0.231 4.758 4.527 0.000 0.000 0.293 7 F C 2.060 177.591 175.800 -0.448 0.000 1.085 7 F CA 1.813 59.644 58.000 -0.280 0.000 1.390 7 F CB -0.505 38.287 39.000 -0.346 0.000 1.077 7 F HN 0.709 nan 8.300 nan 0.000 0.517 8 H N -1.999 117.127 119.070 0.093 0.000 2.521 8 H HA 0.253 4.809 4.556 0.000 0.000 0.267 8 H C 1.986 177.328 175.328 0.024 0.000 0.963 8 H CA 0.330 56.398 56.048 0.033 0.000 1.175 8 H CB -0.144 29.591 29.762 -0.046 0.000 1.450 8 H HN -0.046 nan 8.280 nan 0.000 0.472 9 L N 0.151 121.420 121.223 0.077 0.000 2.201 9 L HA 0.059 4.399 4.340 0.000 0.000 0.212 9 L C 1.010 178.038 176.870 0.264 0.000 1.105 9 L CA 0.911 55.824 54.840 0.122 0.000 0.775 9 L CB -0.378 41.696 42.059 0.026 0.000 0.913 9 L HN 0.587 nan 8.230 nan 0.000 0.440 10 G N 1.090 109.964 108.800 0.122 0.000 2.298 10 G HA2 -0.262 3.698 3.960 0.000 0.000 0.287 10 G HA3 -0.262 3.698 3.960 0.000 0.000 0.287 10 G C -0.356 174.623 174.900 0.131 0.000 1.075 10 G CA -0.025 45.139 45.100 0.107 0.000 0.960 10 G HN 0.227 nan 8.290 nan 0.000 0.502 11 L N -0.099 121.158 121.223 0.057 0.000 2.388 11 L HA 0.816 5.156 4.340 0.000 0.000 0.264 11 L C 0.704 177.572 176.870 -0.002 0.000 0.998 11 L CA -0.622 54.238 54.840 0.033 0.000 0.817 11 L CB 2.504 44.584 42.059 0.035 0.000 1.338 11 L HN 0.374 nan 8.230 nan 0.000 0.414 12 T N -3.232 111.318 114.554 -0.007 0.000 2.950 12 T HA 0.324 4.674 4.350 0.000 0.000 0.288 12 T C 0.668 175.356 174.700 -0.019 0.000 1.035 12 T CA -0.865 61.224 62.100 -0.020 0.000 1.028 12 T CB 2.104 70.961 68.868 -0.019 0.000 1.109 12 T HN 0.512 nan 8.240 nan 0.000 0.514 13 K N 0.254 120.640 120.400 -0.024 0.000 2.152 13 K HA -0.141 4.179 4.320 0.000 0.000 0.206 13 K C 1.785 178.374 176.600 -0.019 0.000 1.048 13 K CA 1.307 57.581 56.287 -0.021 0.000 0.933 13 K CB -0.277 32.209 32.500 -0.023 0.000 0.721 13 K HN 0.569 nan 8.250 nan 0.000 0.447 14 N N 1.059 119.748 118.700 -0.019 0.000 2.309 14 N HA -0.116 4.624 4.740 0.000 0.000 0.182 14 N C 1.091 176.590 175.510 -0.018 0.000 1.018 14 N CA 1.043 54.083 53.050 -0.018 0.000 0.876 14 N CB 0.083 38.559 38.487 -0.017 0.000 0.972 14 N HN 0.140 nan 8.380 nan 0.000 0.434 15 D N -0.057 120.332 120.400 -0.018 0.000 2.178 15 D HA -0.096 4.544 4.640 0.000 0.000 0.201 15 D C 1.704 177.993 176.300 -0.018 0.000 0.980 15 D CA 0.578 54.566 54.000 -0.019 0.000 0.842 15 D CB 0.028 40.819 40.800 -0.015 0.000 0.948 15 D HN 0.348 nan 8.370 nan 0.000 0.472 16 L N -0.421 120.792 121.223 -0.016 0.000 2.217 16 L HA -0.088 4.252 4.340 0.000 0.000 0.211 16 L C 0.909 177.768 176.870 -0.018 0.000 1.107 16 L CA 0.559 55.389 54.840 -0.017 0.000 0.783 16 L CB -0.302 41.745 42.059 -0.021 0.000 0.919 16 L HN 0.063 nan 8.230 nan 0.000 0.442 17 Q N -0.624 119.165 119.800 -0.018 0.000 2.494 17 Q HA -0.246 4.094 4.340 0.000 0.000 0.266 17 Q C 0.831 176.820 176.000 -0.018 0.000 1.053 17 Q CA 0.564 56.357 55.803 -0.017 0.000 1.029 17 Q CB -1.321 27.408 28.738 -0.015 0.000 1.423 17 Q HN 0.694 nan 8.270 nan 0.000 0.516 18 G N -2.600 106.187 108.800 -0.021 0.000 2.141 18 G HA2 -0.189 3.771 3.960 0.000 0.000 0.242 18 G HA3 -0.189 3.771 3.960 0.000 0.000 0.242 18 G C 0.175 175.057 174.900 -0.029 0.000 0.982 18 G CA 0.080 45.166 45.100 -0.023 0.000 0.662 18 G HN 1.180 nan 8.290 nan 0.000 0.527 19 A N 0.177 122.977 122.820 -0.033 0.000 2.511 19 A HA 0.633 4.953 4.320 0.000 0.000 0.242 19 A C 1.487 179.031 177.584 -0.066 0.000 1.069 19 A CA 1.576 53.586 52.037 -0.045 0.000 0.763 19 A CB 0.282 19.257 19.000 -0.041 0.000 1.001 19 A HN 1.464 nan 8.150 nan 0.000 0.498 20 T N 0.483 114.990 114.554 -0.079 0.000 2.975 20 T HA 0.330 4.680 4.350 0.000 0.000 0.257 20 T C 0.246 174.845 174.700 -0.169 0.000 1.003 20 T CA 0.054 62.090 62.100 -0.106 0.000 0.932 20 T CB -0.291 68.534 68.868 -0.072 0.000 1.087 20 T HN 0.427 nan 8.240 nan 0.000 0.512 21 L N 1.826 122.958 121.223 -0.152 0.000 2.329 21 L HA 0.818 5.158 4.340 0.000 0.000 0.279 21 L C -1.165 175.591 176.870 -0.190 0.000 1.014 21 L CA -0.840 53.891 54.840 -0.181 0.000 0.814 21 L CB 1.631 43.627 42.059 -0.104 0.000 1.257 21 L HN 0.229 nan 8.230 nan 0.000 0.424 22 A N 5.979 128.643 122.820 -0.261 0.000 2.359 22 A HA 0.633 4.953 4.320 0.000 0.000 0.303 22 A C -0.922 176.630 177.584 -0.053 0.000 1.066 22 A CA -0.487 51.452 52.037 -0.163 0.000 0.730 22 A CB 0.833 19.701 19.000 -0.221 0.000 1.211 22 A HN 0.655 nan 8.150 nan 0.000 0.439 23 I N 2.905 123.476 120.570 0.002 0.000 2.352 23 I HA 0.312 4.482 4.170 0.000 0.000 0.290 23 I C -0.093 176.068 176.117 0.073 0.000 1.036 23 I CA -0.440 60.882 61.300 0.035 0.000 1.336 23 I CB 1.451 39.461 38.000 0.018 0.000 1.407 23 I HN 0.445 nan 8.210 nan 0.000 0.497 24 V N 5.961 125.937 119.914 0.102 0.000 2.266 24 V HA 0.499 4.619 4.120 0.000 0.000 0.271 24 V C -2.489 173.655 176.094 0.083 0.000 1.032 24 V CA -1.966 60.407 62.300 0.123 0.000 0.806 24 V CB 0.429 32.364 31.823 0.187 0.000 1.052 24 V HN 0.464 nan 8.190 nan 0.000 0.449 25 P HA 0.333 nan 4.420 nan 0.000 0.278 25 P C 0.951 178.277 177.300 0.043 0.000 1.258 25 P CA 0.090 63.214 63.100 0.040 0.000 0.811 25 P CB 1.926 33.638 31.700 0.019 0.000 1.063 26 G N 0.058 108.873 108.800 0.025 0.000 2.426 26 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 26 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 26 G C 0.183 175.081 174.900 -0.004 0.000 1.156 26 G CA 0.413 45.522 45.100 0.015 0.000 0.802 26 G HN 0.544 nan 8.290 nan 0.000 0.534 27 D N 0.045 120.440 120.400 -0.008 0.000 2.295 27 D HA 0.348 4.988 4.640 0.000 0.000 0.248 27 D C -1.364 174.925 176.300 -0.019 0.000 1.154 27 D CA -2.132 51.855 54.000 -0.023 0.000 0.857 27 D CB 1.946 42.730 40.800 -0.027 0.000 1.117 27 D HN -0.074 nan 8.370 nan 0.000 0.468 28 P HA -0.095 nan 4.420 nan 0.000 0.218 28 P C 0.401 177.688 177.300 -0.022 0.000 1.148 28 P CA 0.859 63.955 63.100 -0.008 0.000 0.822 28 P CB 0.264 31.954 31.700 -0.015 0.000 0.784 29 D N -1.293 119.084 120.400 -0.038 0.000 2.317 29 D HA -0.070 4.570 4.640 0.000 0.000 0.211 29 D C 1.925 178.171 176.300 -0.090 0.000 0.966 29 D CA 0.561 54.526 54.000 -0.058 0.000 0.876 29 D CB -0.135 40.637 40.800 -0.048 0.000 0.927 29 D HN 0.199 nan 8.370 nan 0.000 0.519 30 R N 0.799 121.254 120.500 -0.075 0.000 2.193 30 R HA -0.031 4.309 4.340 0.000 0.000 0.213 30 R C 2.093 178.318 176.300 -0.124 0.000 1.055 30 R CA 0.203 56.253 56.100 -0.084 0.000 0.995 30 R CB 0.151 30.423 30.300 -0.047 0.000 0.893 30 R HN -0.048 nan 8.270 nan 0.000 0.459 31 V N 0.860 120.695 119.914 -0.131 0.000 2.287 31 V HA -0.271 3.849 4.120 0.000 0.000 0.248 31 V C 2.164 178.003 176.094 -0.426 0.000 1.053 31 V CA 2.156 64.352 62.300 -0.173 0.000 1.027 31 V CB -0.476 31.308 31.823 -0.065 0.000 0.646 31 V HN 0.434 nan 8.190 nan 0.000 0.447 32 E N -0.100 119.723 120.200 -0.628 0.000 2.110 32 E HA -0.247 4.103 4.350 0.000 0.000 0.193 32 E C 2.299 178.580 176.600 -0.532 0.000 0.988 32 E CA 1.233 57.061 56.400 -0.954 0.000 0.804 32 E CB -0.016 29.211 29.700 -0.789 0.000 0.745 32 E HN 0.550 nan 8.360 nan 0.000 0.458 33 K N 0.086 120.298 120.400 -0.313 0.000 2.057 33 K HA -0.140 4.180 4.320 0.000 0.000 0.207 33 K C 2.070 178.577 176.600 -0.156 0.000 1.049 33 K CA 1.415 57.587 56.287 -0.192 0.000 0.931 33 K CB -0.056 32.367 32.500 -0.127 0.000 0.714 33 K HN 0.165 nan 8.250 nan 0.000 0.440 34 I N 0.444 120.925 120.570 -0.148 0.000 2.252 34 I HA -0.228 3.942 4.170 0.000 0.000 0.245 34 I C 2.362 178.427 176.117 -0.087 0.000 1.102 34 I CA 1.063 62.307 61.300 -0.094 0.000 1.385 34 I CB -0.291 37.671 38.000 -0.063 0.000 1.064 34 I HN 0.125 nan 8.210 nan 0.000 0.414 35 A N 0.703 123.445 122.820 -0.130 0.000 1.972 35 A HA -0.095 4.225 4.320 0.000 0.000 0.219 35 A C 2.459 180.017 177.584 -0.044 0.000 1.169 35 A CA 1.681 53.685 52.037 -0.054 0.000 0.635 35 A CB -0.729 18.259 19.000 -0.019 0.000 0.810 35 A HN 0.427 nan 8.150 nan 0.000 0.446 36 A N -1.030 121.717 122.820 -0.121 0.000 2.119 36 A HA 0.139 4.459 4.320 0.000 0.000 0.217 36 A C 1.850 179.410 177.584 -0.039 0.000 1.153 36 A CA 0.964 52.957 52.037 -0.074 0.000 0.692 36 A CB -0.273 18.658 19.000 -0.114 0.000 0.799 36 A HN 0.384 nan 8.150 nan 0.000 0.458 37 L N -0.969 120.228 121.223 -0.043 0.000 2.395 37 L HA 0.185 4.525 4.340 0.000 0.000 0.218 37 L C 0.924 177.785 176.870 -0.015 0.000 1.130 37 L CA 1.033 55.854 54.840 -0.030 0.000 0.826 37 L CB -0.815 41.222 42.059 -0.037 0.000 0.941 37 L HN 0.440 nan 8.230 nan 0.000 0.451 38 M N -1.247 118.351 119.600 -0.004 0.000 2.792 38 M HA 0.240 4.720 4.480 0.000 0.000 0.294 38 M C -0.206 176.107 176.300 0.021 0.000 1.215 38 M CA -0.729 54.576 55.300 0.008 0.000 0.883 38 M CB 1.041 33.650 32.600 0.014 0.000 1.620 38 M HN -0.104 nan 8.290 nan 0.000 0.511 39 D N 1.203 121.616 120.400 0.022 0.000 2.302 39 D HA 0.159 4.799 4.640 0.000 0.000 0.248 39 D C -0.649 175.676 176.300 0.041 0.000 1.094 39 D CA -0.061 53.954 54.000 0.026 0.000 0.897 39 D CB 0.765 41.575 40.800 0.016 0.000 1.200 39 D HN 0.442 nan 8.370 nan 0.000 0.429 40 K N 0.327 120.754 120.400 0.046 0.000 4.387 40 K HA -0.129 4.191 4.320 0.000 0.000 0.290 40 K C -2.536 174.118 176.600 0.090 0.000 0.936 40 K CA 0.120 56.440 56.287 0.054 0.000 0.890 40 K CB -0.958 31.561 32.500 0.031 0.000 1.617 40 K HN 0.324 nan 8.250 nan 0.000 0.437 41 P HA 0.319 nan 4.420 nan 0.000 0.292 41 P C -0.889 176.566 177.300 0.259 0.000 1.287 41 P CA -0.494 62.786 63.100 0.300 0.000 0.800 41 P CB 1.839 33.762 31.700 0.371 0.000 0.945 42 V N 3.356 123.318 119.914 0.081 0.000 2.777 42 V HA 0.309 4.429 4.120 0.000 0.000 0.306 42 V C -0.505 175.037 176.094 -0.920 0.000 1.112 42 V CA -1.018 61.052 62.300 -0.383 0.000 0.917 42 V CB 2.220 33.926 31.823 -0.196 0.000 1.018 42 V HN 0.462 nan 8.190 nan 0.000 0.426 43 K N 4.728 124.219 120.400 -1.515 0.000 2.368 43 K HA 0.374 4.694 4.320 0.000 0.000 0.282 43 K C 0.076 176.292 176.600 -0.640 0.000 1.035 43 K CA -0.182 55.189 56.287 -1.527 0.000 0.973 43 K CB 1.118 32.920 32.500 -1.164 0.000 0.957 43 K HN 0.764 nan 8.250 nan 0.000 0.474 44 L N 2.429 123.395 121.223 -0.429 0.000 2.453 44 L HA 0.316 4.656 4.340 0.000 0.000 0.190 44 L C 0.288 177.075 176.870 -0.138 0.000 1.093 44 L CA 0.143 54.863 54.840 -0.201 0.000 0.834 44 L CB 0.458 42.456 42.059 -0.101 0.000 1.090 44 L HN 0.708 nan 8.230 nan 0.000 0.489 45 A N -1.284 121.467 122.820 -0.116 0.000 2.604 45 A HA 0.652 4.972 4.320 0.000 0.000 0.295 45 A C -1.037 176.449 177.584 -0.165 0.000 1.067 45 A CA -0.262 51.684 52.037 -0.152 0.000 0.683 45 A CB 1.793 20.779 19.000 -0.022 0.000 1.281 45 A HN -0.147 nan 8.150 nan 0.000 0.407 46 S N 0.586 116.061 115.700 -0.375 0.000 2.496 46 S HA 0.532 5.002 4.470 0.000 0.000 0.221 46 S C -1.470 172.950 174.600 -0.299 0.000 1.260 46 S CA -0.242 57.838 58.200 -0.199 0.000 1.181 46 S CB -0.208 62.948 63.200 -0.073 0.000 1.136 46 S HN 0.717 nan 8.310 nan 0.000 0.467 47 H N 2.097 121.264 119.070 0.162 0.000 2.529 47 H HA 0.608 5.164 4.556 0.000 0.000 0.348 47 H C 0.708 176.159 175.328 0.204 0.000 1.079 47 H CA -0.869 55.284 56.048 0.176 0.000 1.198 47 H CB 1.162 31.045 29.762 0.201 0.000 1.521 47 H HN 0.554 nan 8.280 nan 0.000 0.514 48 R N 0.924 121.564 120.500 0.234 0.000 3.896 48 R HA -0.263 4.077 4.340 0.000 0.000 0.391 48 R C 0.909 177.165 176.300 -0.074 0.000 0.244 48 R CA 2.124 58.275 56.100 0.084 0.000 1.261 48 R CB -0.782 29.595 30.300 0.128 0.000 0.966 48 R HN 0.846 nan 8.270 nan 0.000 0.576 49 E N 1.350 121.338 120.200 -0.353 0.000 2.498 49 E HA 0.102 4.452 4.350 0.000 0.000 0.203 49 E C -0.225 176.113 176.600 -0.437 0.000 1.013 49 E CA 0.221 56.360 56.400 -0.435 0.000 0.927 49 E CB 0.395 29.771 29.700 -0.540 0.000 1.012 49 E HN 0.332 nan 8.360 nan 0.000 0.482 50 F N 1.998 122.001 119.950 0.088 0.000 2.334 50 F HA 0.343 4.870 4.527 0.000 0.000 0.367 50 F C 0.148 176.004 175.800 0.094 0.000 1.115 50 F CA -0.651 57.408 58.000 0.098 0.000 1.116 50 F CB 1.545 40.622 39.000 0.128 0.000 1.230 50 F HN -0.321 nan 8.300 nan 0.000 0.484 51 T N 1.930 116.617 114.554 0.223 0.000 2.771 51 T HA 0.471 4.821 4.350 0.000 0.000 0.281 51 T C -0.133 174.713 174.700 0.243 0.000 0.982 51 T CA -0.650 61.568 62.100 0.196 0.000 0.978 51 T CB 1.248 70.219 68.868 0.170 0.000 0.930 51 T HN 0.418 nan 8.240 nan 0.000 0.447 52 T N 3.065 117.755 114.554 0.227 0.000 2.807 52 T HA 0.513 4.863 4.350 0.000 0.000 0.279 52 T C -1.119 173.726 174.700 0.242 0.000 0.993 52 T CA -0.681 61.550 62.100 0.219 0.000 0.970 52 T CB 0.858 69.807 68.868 0.136 0.000 0.950 52 T HN 0.483 nan 8.240 nan 0.000 0.441 53 W N 1.748 123.060 121.300 0.020 0.000 2.761 53 W HA 0.631 5.291 4.660 0.000 0.000 0.340 53 W C 0.104 176.626 176.519 0.004 0.000 1.072 53 W CA -1.058 56.293 57.345 0.009 0.000 1.215 53 W CB 1.508 30.972 29.460 0.006 0.000 1.420 53 W HN 0.408 nan 8.180 nan 0.000 0.519 54 R N 2.008 122.602 120.500 0.157 0.000 2.514 54 R HA 0.853 5.193 4.340 0.000 0.000 0.301 54 R C -0.612 175.766 176.300 0.130 0.000 0.962 54 R CA -0.311 55.849 56.100 0.099 0.000 0.882 54 R CB 1.240 31.552 30.300 0.019 0.000 1.143 54 R HN 0.622 nan 8.270 nan 0.000 0.452 55 A N 2.869 125.749 122.820 0.100 0.000 2.524 55 A HA 0.532 4.852 4.320 0.000 0.000 0.286 55 A C -1.454 176.156 177.584 0.044 0.000 1.203 55 A CA -0.674 51.416 52.037 0.087 0.000 0.736 55 A CB 1.820 20.876 19.000 0.094 0.000 1.322 55 A HN 0.725 nan 8.150 nan 0.000 0.424 56 E N -0.452 119.769 120.200 0.034 0.000 2.256 56 E HA 0.549 4.899 4.350 0.000 0.000 0.268 56 E C -2.247 174.360 176.600 0.010 0.000 0.877 56 E CA -0.551 55.858 56.400 0.016 0.000 0.757 56 E CB 1.868 31.576 29.700 0.013 0.000 1.183 56 E HN 0.430 nan 8.360 nan 0.000 0.418 57 L N 4.458 125.682 121.223 0.002 0.000 2.376 57 L HA 0.352 4.692 4.340 0.000 0.000 0.275 57 L C -0.462 176.404 176.870 -0.007 0.000 0.987 57 L CA 0.127 54.965 54.840 -0.003 0.000 0.828 57 L CB 1.316 43.370 42.059 -0.007 0.000 1.249 57 L HN 0.745 nan 8.230 nan 0.000 0.409 58 D N 4.075 124.471 120.400 -0.006 0.000 2.983 58 D HA -0.237 4.403 4.640 0.000 0.000 0.225 58 D C 1.036 177.332 176.300 -0.006 0.000 1.174 58 D CA 1.475 55.471 54.000 -0.007 0.000 0.831 58 D CB -0.535 40.259 40.800 -0.010 0.000 1.104 58 D HN 1.185 nan 8.370 nan 0.000 0.421 59 G N -0.582 108.215 108.800 -0.005 0.000 2.279 59 G HA2 -0.284 3.676 3.960 0.000 0.000 0.223 59 G HA3 -0.284 3.676 3.960 0.000 0.000 0.223 59 G C 0.276 175.173 174.900 -0.006 0.000 1.015 59 G CA 0.325 45.422 45.100 -0.004 0.000 0.621 59 G HN 0.313 nan 8.290 nan 0.000 0.506 60 K N 2.354 122.749 120.400 -0.008 0.000 2.201 60 K HA 0.421 4.741 4.320 0.000 0.000 0.278 60 K C -2.457 174.137 176.600 -0.009 0.000 1.027 60 K CA -1.626 54.655 56.287 -0.011 0.000 0.909 60 K CB 2.101 34.592 32.500 -0.015 0.000 1.062 60 K HN 0.176 nan 8.250 nan 0.000 0.465 61 P HA 0.098 nan 4.420 nan 0.000 0.271 61 P C -0.605 176.688 177.300 -0.012 0.000 1.216 61 P CA -0.278 62.818 63.100 -0.006 0.000 0.776 61 P CB 0.848 32.543 31.700 -0.008 0.000 0.881 62 V N 4.098 124.011 119.914 -0.002 0.000 2.789 62 V HA 0.357 4.477 4.120 0.000 0.000 0.311 62 V C 0.197 176.298 176.094 0.012 0.000 1.073 62 V CA -0.778 61.517 62.300 -0.007 0.000 0.921 62 V CB 2.354 34.173 31.823 -0.006 0.000 1.009 62 V HN 0.401 nan 8.190 nan 0.000 0.426 63 I N 4.040 124.609 120.570 -0.002 0.000 2.392 63 I HA 0.499 4.669 4.170 0.000 0.000 0.295 63 I C -0.283 175.860 176.117 0.044 0.000 0.985 63 I CA -0.447 60.869 61.300 0.026 0.000 1.221 63 I CB 1.863 39.862 38.000 -0.000 0.000 1.366 63 I HN 0.290 nan 8.210 nan 0.000 0.467 64 V N 5.622 125.594 119.914 0.097 0.000 2.448 64 V HA 0.449 4.569 4.120 0.000 0.000 0.295 64 V C -0.378 175.801 176.094 0.141 0.000 1.025 64 V CA -0.502 61.859 62.300 0.102 0.000 0.859 64 V CB 2.093 33.968 31.823 0.087 0.000 0.988 64 V HN 0.902 nan 8.190 nan 0.000 0.431 65 C N 4.807 124.187 119.300 0.133 0.000 2.551 65 C HA 0.683 5.143 4.460 0.000 0.000 0.332 65 C C 0.423 175.517 174.990 0.173 0.000 1.139 65 C CA -0.403 58.717 59.018 0.169 0.000 1.328 65 C CB 1.173 29.016 27.740 0.172 0.000 1.903 65 C HN 1.057 nan 8.230 nan 0.000 0.459 66 S N 3.370 119.179 115.700 0.182 0.000 2.565 66 S HA 0.350 4.820 4.470 0.000 0.000 0.276 66 S C 0.938 175.680 174.600 0.237 0.000 1.326 66 S CA 0.409 58.699 58.200 0.151 0.000 1.045 66 S CB 1.317 64.570 63.200 0.087 0.000 0.918 66 S HN 1.033 nan 8.310 nan 0.000 0.505 67 T N -0.297 114.359 114.554 0.171 0.000 3.037 67 T HA 0.510 4.860 4.350 0.000 0.000 0.252 67 T C 1.233 175.980 174.700 0.078 0.000 1.073 67 T CA 0.243 62.475 62.100 0.220 0.000 1.091 67 T CB -0.946 68.005 68.868 0.139 0.000 0.935 67 T HN 1.907 nan 8.240 nan 0.000 0.488 68 G N 1.494 110.277 108.800 -0.028 0.000 2.784 68 G HA2 -0.112 3.848 3.960 0.000 0.000 0.369 68 G HA3 -0.112 3.848 3.960 0.000 0.000 0.369 68 G C -0.616 174.261 174.900 -0.039 0.000 1.362 68 G CA -0.556 44.486 45.100 -0.096 0.000 0.858 68 G HN 0.635 nan 8.290 nan 0.000 0.537 69 I N 2.145 122.686 120.570 -0.049 0.000 2.416 69 I HA 0.519 4.689 4.170 0.000 0.000 0.288 69 I C 1.137 177.247 176.117 -0.011 0.000 1.051 69 I CA 1.172 62.458 61.300 -0.023 0.000 1.375 69 I CB 0.627 38.608 38.000 -0.032 0.000 1.407 69 I HN 2.033 nan 8.210 nan 0.000 0.516 70 G N 3.925 112.728 108.800 0.005 0.000 2.663 70 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 70 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 70 G C 0.533 175.440 174.900 0.012 0.000 1.246 70 G CA -0.471 44.634 45.100 0.008 0.000 0.795 70 G HN 0.930 nan 8.290 nan 0.000 0.627 71 G N 0.365 109.170 108.800 0.009 0.000 2.418 71 G HA2 0.081 4.041 3.960 0.000 0.000 0.217 71 G HA3 0.081 4.041 3.960 0.000 0.000 0.217 71 G C 0.161 175.068 174.900 0.013 0.000 1.158 71 G CA 2.092 47.196 45.100 0.007 0.000 0.771 71 G HN 0.696 nan 8.290 nan 0.000 0.545 72 P HA -0.154 nan 4.420 nan 0.000 0.213 72 P C 2.456 179.784 177.300 0.046 0.000 1.170 72 P CA 2.545 65.645 63.100 0.000 0.000 0.902 72 P CB -0.263 31.431 31.700 -0.011 0.000 0.789 73 S N -2.301 113.446 115.700 0.078 0.000 2.406 73 S HA -0.090 4.380 4.470 0.000 0.000 0.228 73 S C 1.921 176.674 174.600 0.256 0.000 1.020 73 S CA 1.592 59.917 58.200 0.208 0.000 0.965 73 S CB -1.891 61.387 63.200 0.129 0.000 0.798 73 S HN 0.090 nan 8.310 nan 0.000 0.488 74 T N 3.144 117.775 114.554 0.129 0.000 2.720 74 T HA -0.122 4.228 4.350 0.000 0.000 0.268 74 T C 2.316 177.019 174.700 0.005 0.000 1.037 74 T CA 1.851 63.995 62.100 0.074 0.000 1.144 74 T CB -0.710 68.168 68.868 0.016 0.000 0.864 74 T HN 0.793 nan 8.240 nan 0.000 0.444 75 S N 1.128 116.837 115.700 0.015 0.000 2.402 75 S HA -0.012 4.458 4.470 0.000 0.000 0.229 75 S C 2.065 176.675 174.600 0.015 0.000 1.021 75 S CA 0.680 58.892 58.200 0.021 0.000 0.974 75 S CB -0.712 62.599 63.200 0.184 0.000 0.800 75 S HN 0.503 nan 8.310 nan 0.000 0.484 76 I N 2.176 122.739 120.570 -0.011 0.000 2.202 76 I HA -0.095 4.075 4.170 0.000 0.000 0.242 76 I C 3.122 179.124 176.117 -0.192 0.000 1.091 76 I CA 1.105 62.332 61.300 -0.121 0.000 1.368 76 I CB -0.708 37.130 38.000 -0.270 0.000 1.058 76 I HN 0.423 nan 8.210 nan 0.000 0.410 77 A N 0.432 123.137 122.820 -0.191 0.000 1.883 77 A HA -0.165 4.155 4.320 0.000 0.000 0.217 77 A C 2.420 179.983 177.584 -0.035 0.000 1.186 77 A CA 1.957 53.905 52.037 -0.149 0.000 0.624 77 A CB -1.015 18.029 19.000 0.072 0.000 0.822 77 A HN 0.243 nan 8.150 nan 0.000 0.444 78 V N 0.045 119.892 119.914 -0.111 0.000 2.358 78 V HA -0.210 3.910 4.120 0.000 0.000 0.246 78 V C 2.615 178.621 176.094 -0.148 0.000 1.047 78 V CA 2.367 64.480 62.300 -0.312 0.000 1.035 78 V CB -0.697 30.717 31.823 -0.682 0.000 0.658 78 V HN 0.747 nan 8.190 nan 0.000 0.452 79 E N 1.011 121.155 120.200 -0.094 0.000 2.051 79 E HA -0.247 4.103 4.350 0.000 0.000 0.192 79 E C 2.094 178.716 176.600 0.038 0.000 0.991 79 E CA 1.956 58.354 56.400 -0.003 0.000 0.799 79 E CB -0.303 29.429 29.700 0.055 0.000 0.748 79 E HN 0.652 nan 8.360 nan 0.000 0.449 80 E N -0.405 119.806 120.200 0.019 0.000 2.208 80 E HA -0.072 4.278 4.350 0.000 0.000 0.193 80 E C 2.151 178.776 176.600 0.041 0.000 0.988 80 E CA 0.683 57.091 56.400 0.013 0.000 0.828 80 E CB -0.048 29.642 29.700 -0.018 0.000 0.763 80 E HN 0.295 nan 8.360 nan 0.000 0.478 81 L N 0.238 121.524 121.223 0.105 0.000 2.109 81 L HA -0.114 4.226 4.340 0.000 0.000 0.207 81 L C 2.462 179.429 176.870 0.162 0.000 1.086 81 L CA 0.828 55.761 54.840 0.154 0.000 0.760 81 L CB -0.257 41.978 42.059 0.292 0.000 0.910 81 L HN 0.141 nan 8.230 nan 0.000 0.437 82 A N -0.808 122.160 122.820 0.247 0.000 1.969 82 A HA -0.244 4.076 4.320 0.000 0.000 0.218 82 A C 2.192 179.825 177.584 0.083 0.000 1.169 82 A CA 1.352 53.505 52.037 0.193 0.000 0.635 82 A CB -0.389 18.729 19.000 0.197 0.000 0.810 82 A HN 0.431 nan 8.150 nan 0.000 0.445 83 Q N -0.794 119.039 119.800 0.055 0.000 2.170 83 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 83 Q C 1.627 177.627 176.000 -0.000 0.000 0.976 83 Q CA 1.071 56.883 55.803 0.014 0.000 0.858 83 Q CB -0.166 28.564 28.738 -0.013 0.000 0.907 83 Q HN 0.699 nan 8.270 nan 0.000 0.433 84 L N -1.925 119.302 121.223 0.007 0.000 2.509 84 L HA 0.160 4.500 4.340 0.000 0.000 0.222 84 L C 1.098 177.962 176.870 -0.011 0.000 1.123 84 L CA 0.552 55.388 54.840 -0.007 0.000 0.856 84 L CB 0.484 42.540 42.059 -0.005 0.000 0.985 84 L HN 0.382 nan 8.230 nan 0.000 0.456 85 G N -0.277 108.520 108.800 -0.005 0.000 2.164 85 G HA2 -0.148 3.812 3.960 0.000 0.000 0.154 85 G HA3 -0.148 3.812 3.960 0.000 0.000 0.154 85 G C 0.082 174.955 174.900 -0.046 0.000 1.014 85 G CA -0.777 44.313 45.100 -0.017 0.000 0.683 85 G HN 0.030 nan 8.290 nan 0.000 0.500 86 I N 1.149 121.677 120.570 -0.070 0.000 2.441 86 I HA 0.392 4.562 4.170 0.000 0.000 0.287 86 I C 1.244 177.256 176.117 -0.174 0.000 1.049 86 I CA -0.167 61.002 61.300 -0.218 0.000 1.381 86 I CB 1.211 38.956 38.000 -0.426 0.000 1.409 86 I HN 0.069 nan 8.210 nan 0.000 0.523 87 R N 2.864 123.252 120.500 -0.187 0.000 2.342 87 R HA 0.170 4.510 4.340 0.000 0.000 0.204 87 R C 0.007 176.282 176.300 -0.043 0.000 0.882 87 R CA 0.340 56.416 56.100 -0.039 0.000 1.041 87 R CB 0.337 30.632 30.300 -0.008 0.000 1.188 87 R HN 0.497 nan 8.270 nan 0.000 0.598 88 T N 1.796 116.219 114.554 -0.218 0.000 2.779 88 T HA 0.549 4.899 4.350 0.000 0.000 0.280 88 T C -0.844 173.655 174.700 -0.336 0.000 0.987 88 T CA -0.226 61.793 62.100 -0.136 0.000 0.966 88 T CB 0.924 69.742 68.868 -0.085 0.000 0.933 88 T HN -0.162 nan 8.240 nan 0.000 0.442 89 F N 2.740 122.687 119.950 -0.006 0.000 2.477 89 F HA 0.537 5.064 4.527 0.000 0.000 0.335 89 F C -0.178 175.619 175.800 -0.005 0.000 1.130 89 F CA -1.055 56.941 58.000 -0.006 0.000 0.948 89 F CB 1.275 40.268 39.000 -0.013 0.000 1.154 89 F HN 0.225 nan 8.300 nan 0.000 0.439 90 L N 4.429 125.732 121.223 0.133 0.000 2.316 90 L HA 0.513 4.853 4.340 0.000 0.000 0.280 90 L C -0.069 176.851 176.870 0.084 0.000 1.006 90 L CA -0.638 54.251 54.840 0.082 0.000 0.836 90 L CB 1.684 43.763 42.059 0.032 0.000 1.221 90 L HN 0.576 nan 8.230 nan 0.000 0.418 91 R N 4.178 124.722 120.500 0.074 0.000 2.254 91 R HA 0.463 4.803 4.340 0.000 0.000 0.318 91 R C -0.926 175.397 176.300 0.038 0.000 1.031 91 R CA -0.450 55.686 56.100 0.059 0.000 0.905 91 R CB 1.191 31.520 30.300 0.048 0.000 1.050 91 R HN 0.484 nan 8.270 nan 0.000 0.456 92 I N 4.413 125.003 120.570 0.033 0.000 2.389 92 I HA 0.524 4.694 4.170 0.000 0.000 0.288 92 I C -0.635 175.495 176.117 0.022 0.000 0.999 92 I CA -0.014 61.300 61.300 0.023 0.000 1.129 92 I CB 1.290 39.299 38.000 0.015 0.000 1.288 92 I HN 0.852 nan 8.210 nan 0.000 0.444 93 G N 4.835 113.649 108.800 0.022 0.000 2.949 93 G HA2 0.676 4.636 3.960 0.000 0.000 0.285 93 G HA3 0.676 4.636 3.960 0.000 0.000 0.285 93 G C -0.880 174.034 174.900 0.024 0.000 1.395 93 G CA -0.395 44.719 45.100 0.022 0.000 0.901 93 G HN 0.590 nan 8.290 nan 0.000 0.519 94 T N -2.794 111.777 114.554 0.027 0.000 2.945 94 T HA 0.750 5.100 4.350 0.000 0.000 0.286 94 T C -0.290 174.434 174.700 0.041 0.000 1.025 94 T CA -0.637 61.482 62.100 0.032 0.000 1.039 94 T CB 2.024 70.911 68.868 0.032 0.000 1.068 94 T HN 0.841 nan 8.240 nan 0.000 0.497 95 T N -0.610 113.967 114.554 0.040 0.000 2.840 95 T HA 0.631 4.981 4.350 0.000 0.000 0.317 95 T C -0.707 174.012 174.700 0.032 0.000 1.401 95 T CA -0.461 61.662 62.100 0.038 0.000 1.028 95 T CB 1.326 70.206 68.868 0.021 0.000 1.317 95 T HN 1.154 nan 8.240 nan 0.000 0.495 96 G N 1.653 110.473 108.800 0.033 0.000 2.384 96 G HA2 0.649 4.609 3.960 0.000 0.000 0.316 96 G HA3 0.649 4.609 3.960 0.000 0.000 0.316 96 G C -0.008 174.896 174.900 0.007 0.000 1.160 96 G CA -0.192 44.921 45.100 0.022 0.000 0.936 96 G HN 0.972 nan 8.290 nan 0.000 0.455 97 A N 2.188 124.990 122.820 -0.031 0.000 2.371 97 A HA 0.563 4.883 4.320 0.000 0.000 0.257 97 A C 1.056 178.593 177.584 -0.078 0.000 1.089 97 A CA -0.425 51.561 52.037 -0.086 0.000 0.794 97 A CB 0.281 19.206 19.000 -0.125 0.000 1.029 97 A HN 1.263 nan 8.150 nan 0.000 0.488 98 I N -2.134 118.364 120.570 -0.121 0.000 4.240 98 I HA 0.245 4.415 4.170 0.000 0.000 0.331 98 I C -0.082 175.977 176.117 -0.096 0.000 1.381 98 I CA -0.310 60.940 61.300 -0.084 0.000 1.136 98 I CB 0.209 38.146 38.000 -0.105 0.000 1.137 98 I HN 0.325 nan 8.210 nan 0.000 0.411 99 Q N 2.102 121.797 119.800 -0.175 0.000 2.256 99 Q HA 0.376 4.716 4.340 0.000 0.000 0.257 99 Q C -1.930 173.930 176.000 -0.234 0.000 0.936 99 Q CA -1.928 53.749 55.803 -0.211 0.000 0.903 99 Q CB 1.887 30.397 28.738 -0.380 0.000 1.263 99 Q HN -0.016 nan 8.270 nan 0.000 0.440 100 P HA -0.146 nan 4.420 nan 0.000 0.220 100 P C 0.679 177.950 177.300 -0.049 0.000 1.148 100 P CA 1.439 64.511 63.100 -0.047 0.000 0.803 100 P CB 0.114 31.828 31.700 0.023 0.000 0.782 101 H N -2.324 116.713 119.070 -0.056 0.000 2.548 101 H HA 0.203 4.759 4.556 0.000 0.000 0.268 101 H C 0.553 175.830 175.328 -0.086 0.000 0.975 101 H CA -0.127 55.895 56.048 -0.044 0.000 1.195 101 H CB -0.983 28.767 29.762 -0.020 0.000 1.397 101 H HN 0.049 nan 8.280 nan 0.000 0.572 102 I N 2.695 122.935 120.570 -0.549 0.000 2.325 102 I HA 0.102 4.272 4.170 0.000 0.000 0.291 102 I C -0.268 175.749 176.117 -0.167 0.000 1.019 102 I CA -0.544 60.481 61.300 -0.459 0.000 1.302 102 I CB 0.674 38.279 38.000 -0.658 0.000 1.401 102 I HN 0.308 nan 8.210 nan 0.000 0.485 103 N N 5.066 123.746 118.700 -0.034 0.000 2.482 103 N HA 0.331 5.071 4.740 0.000 0.000 0.279 103 N C -0.498 175.006 175.510 -0.011 0.000 1.182 103 N CA -0.623 52.421 53.050 -0.011 0.000 0.969 103 N CB 1.718 40.216 38.487 0.020 0.000 1.201 103 N HN 0.151 nan 8.380 nan 0.000 0.523 104 V N 0.720 120.626 119.914 -0.014 0.000 2.540 104 V HA 0.265 4.385 4.120 0.000 0.000 0.297 104 V C 1.449 177.530 176.094 -0.022 0.000 1.024 104 V CA 1.350 63.642 62.300 -0.014 0.000 1.105 104 V CB 0.097 31.913 31.823 -0.012 0.000 0.938 104 V HN 1.062 nan 8.190 nan 0.000 0.482 105 G N 3.931 112.715 108.800 -0.026 0.000 2.238 105 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 105 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 105 G C -0.065 174.804 174.900 -0.052 0.000 0.996 105 G CA -0.071 44.991 45.100 -0.064 0.000 0.632 105 G HN 0.657 nan 8.290 nan 0.000 0.503 106 D N 0.650 121.056 120.400 0.009 0.000 2.362 106 D HA 0.467 5.107 4.640 0.000 0.000 0.242 106 D C 0.942 177.290 176.300 0.079 0.000 1.132 106 D CA 0.652 54.693 54.000 0.068 0.000 0.907 106 D CB 1.732 42.636 40.800 0.174 0.000 1.195 106 D HN 0.934 nan 8.370 nan 0.000 0.429 107 V N -0.747 119.225 119.914 0.097 0.000 2.547 107 V HA 0.630 4.750 4.120 0.000 0.000 0.299 107 V C -0.371 175.782 176.094 0.098 0.000 1.040 107 V CA -0.869 61.484 62.300 0.088 0.000 0.913 107 V CB 1.229 33.105 31.823 0.088 0.000 0.992 107 V HN 0.312 nan 8.190 nan 0.000 0.449 108 L N 4.547 125.815 121.223 0.076 0.000 2.356 108 L HA 0.684 5.024 4.340 0.000 0.000 0.277 108 L C -0.647 176.250 176.870 0.044 0.000 0.996 108 L CA -0.814 54.071 54.840 0.075 0.000 0.822 108 L CB 2.065 44.156 42.059 0.053 0.000 1.256 108 L HN 0.501 nan 8.230 nan 0.000 0.413 109 V N 1.481 121.420 119.914 0.042 0.000 2.394 109 V HA 0.330 4.450 4.120 0.000 0.000 0.282 109 V C 0.279 176.386 176.094 0.021 0.000 1.031 109 V CA -0.391 61.922 62.300 0.022 0.000 0.881 109 V CB 1.645 33.474 31.823 0.010 0.000 0.982 109 V HN 0.737 nan 8.190 nan 0.000 0.451 110 T N 3.467 118.029 114.554 0.013 0.000 2.743 110 T HA 0.206 4.556 4.350 0.000 0.000 0.293 110 T C 1.337 176.044 174.700 0.013 0.000 0.945 110 T CA 0.143 62.247 62.100 0.008 0.000 1.030 110 T CB 1.190 70.057 68.868 -0.001 0.000 0.912 110 T HN 0.973 nan 8.240 nan 0.000 0.483 111 T N 0.989 115.554 114.554 0.017 0.000 2.851 111 T HA 0.428 4.778 4.350 0.000 0.000 0.262 111 T C 0.777 175.491 174.700 0.023 0.000 1.043 111 T CA 0.325 62.443 62.100 0.029 0.000 1.140 111 T CB 0.133 69.024 68.868 0.037 0.000 0.872 111 T HN 0.746 nan 8.240 nan 0.000 0.446 112 A N -0.081 122.742 122.820 0.005 0.000 2.601 112 A HA 0.681 5.001 4.320 0.000 0.000 0.291 112 A C -1.075 176.494 177.584 -0.026 0.000 1.075 112 A CA -0.851 51.184 52.037 -0.003 0.000 0.671 112 A CB 1.316 20.312 19.000 -0.006 0.000 1.277 112 A HN 0.207 nan 8.150 nan 0.000 0.417 113 S N -0.244 115.438 115.700 -0.030 0.000 2.513 113 S HA 0.586 5.056 4.470 0.000 0.000 0.299 113 S C -0.388 174.161 174.600 -0.086 0.000 1.087 113 S CA -0.553 57.609 58.200 -0.062 0.000 1.012 113 S CB 1.676 64.851 63.200 -0.041 0.000 1.044 113 S HN 0.904 nan 8.310 nan 0.000 0.485 114 V N 3.323 123.132 119.914 -0.174 0.000 2.521 114 V HA 0.178 4.298 4.120 0.000 0.000 0.286 114 V C 0.583 176.595 176.094 -0.136 0.000 1.034 114 V CA 0.011 62.169 62.300 -0.238 0.000 1.045 114 V CB -0.163 31.307 31.823 -0.588 0.000 0.974 114 V HN 0.699 nan 8.190 nan 0.000 0.480 115 R N 5.315 125.791 120.500 -0.041 0.000 2.608 115 R HA 0.342 4.682 4.340 0.000 0.000 0.277 115 R C -0.019 176.334 176.300 0.088 0.000 1.341 115 R CA -0.145 55.976 56.100 0.034 0.000 1.199 115 R CB 0.093 30.436 30.300 0.073 0.000 1.156 115 R HN 0.674 nan 8.270 nan 0.000 0.558 116 L N 2.424 123.706 121.223 0.098 0.000 2.912 116 L HA 0.163 4.503 4.340 0.000 0.000 0.240 116 L C 0.100 177.075 176.870 0.176 0.000 1.262 116 L CA -0.282 54.690 54.840 0.220 0.000 1.058 116 L CB -0.696 41.538 42.059 0.291 0.000 1.383 116 L HN 0.509 nan 8.230 nan 0.000 0.512 117 D N -1.424 119.052 120.400 0.126 0.000 2.497 117 D HA 0.322 4.962 4.640 0.000 0.000 0.243 117 D C 0.706 177.065 176.300 0.098 0.000 1.039 117 D CA -0.436 53.619 54.000 0.092 0.000 1.052 117 D CB 1.936 42.772 40.800 0.059 0.000 1.344 117 D HN -0.064 nan 8.370 nan 0.000 0.553 118 G N -0.908 107.931 108.800 0.066 0.000 2.673 118 G HA2 0.210 4.170 3.960 0.000 0.000 0.208 118 G HA3 0.210 4.170 3.960 0.000 0.000 0.208 118 G C 1.295 176.207 174.900 0.020 0.000 1.128 118 G CA 0.586 45.727 45.100 0.068 0.000 0.805 118 G HN 0.616 nan 8.290 nan 0.000 0.526 119 A N 1.743 124.525 122.820 -0.063 0.000 1.972 119 A HA -0.013 4.307 4.320 0.000 0.000 0.219 119 A C 2.683 180.351 177.584 0.139 0.000 1.169 119 A CA 2.393 54.347 52.037 -0.137 0.000 0.635 119 A CB -0.689 18.283 19.000 -0.047 0.000 0.810 119 A HN 0.715 nan 8.150 nan 0.000 0.446 120 S N 0.295 116.096 115.700 0.168 0.000 2.383 120 S HA -0.143 4.327 4.470 0.000 0.000 0.229 120 S C 1.751 176.500 174.600 0.249 0.000 1.030 120 S CA 1.548 59.885 58.200 0.228 0.000 1.002 120 S CB -0.788 62.495 63.200 0.138 0.000 0.829 120 S HN 0.451 nan 8.310 nan 0.000 0.467 121 L N 0.799 122.149 121.223 0.213 0.000 2.362 121 L HA -0.018 4.322 4.340 0.000 0.000 0.219 121 L C 2.408 179.368 176.870 0.149 0.000 1.134 121 L CA 1.168 56.115 54.840 0.179 0.000 0.807 121 L CB -0.730 41.431 42.059 0.170 0.000 0.927 121 L HN 0.498 nan 8.230 nan 0.000 0.447 122 H N -1.800 117.219 119.070 -0.084 0.000 2.556 122 H HA 0.011 4.567 4.556 0.000 0.000 0.268 122 H C 1.287 176.268 175.328 -0.578 0.000 0.996 122 H CA 0.618 56.468 56.048 -0.331 0.000 1.157 122 H CB 0.380 29.874 29.762 -0.447 0.000 1.355 122 H HN 0.361 nan 8.280 nan 0.000 0.597 123 F N -0.372 119.604 119.950 0.043 0.000 2.699 123 F HA 0.424 4.951 4.527 0.000 0.000 0.295 123 F C 0.846 176.561 175.800 -0.142 0.000 1.052 123 F CA -0.037 57.931 58.000 -0.055 0.000 1.239 123 F CB 1.032 39.985 39.000 -0.078 0.000 1.018 123 F HN -0.045 nan 8.300 nan 0.000 0.627 124 A N 0.467 123.311 122.820 0.039 0.000 2.574 124 A HA 0.630 4.950 4.320 0.000 0.000 0.297 124 A C -2.793 174.813 177.584 0.037 0.000 1.062 124 A CA -1.474 50.513 52.037 -0.085 0.000 0.686 124 A CB 0.697 19.449 19.000 -0.413 0.000 1.285 124 A HN -0.181 nan 8.150 nan 0.000 0.403 125 P HA 0.102 nan 4.420 nan 0.000 0.270 125 P C 0.890 178.273 177.300 0.139 0.000 1.223 125 P CA -0.299 62.853 63.100 0.088 0.000 0.785 125 P CB 0.660 32.408 31.700 0.079 0.000 0.923 126 L N 1.747 123.039 121.223 0.117 0.000 2.129 126 L HA -0.214 4.126 4.340 0.000 0.000 0.212 126 L C 2.322 179.273 176.870 0.135 0.000 1.087 126 L CA 1.908 56.823 54.840 0.124 0.000 0.757 126 L CB -1.278 40.841 42.059 0.101 0.000 0.896 126 L HN 0.470 nan 8.230 nan 0.000 0.434 127 E N -1.104 119.173 120.200 0.128 0.000 2.265 127 E HA -0.265 4.085 4.350 0.000 0.000 0.196 127 E C 0.844 177.517 176.600 0.121 0.000 0.996 127 E CA 0.227 56.691 56.400 0.106 0.000 0.832 127 E CB -0.818 28.934 29.700 0.087 0.000 0.756 127 E HN 0.403 nan 8.360 nan 0.000 0.491 128 F N 4.368 124.341 119.950 0.039 0.000 2.495 128 F HA 0.168 4.695 4.527 0.000 0.000 0.365 128 F C -1.948 173.872 175.800 0.034 0.000 1.090 128 F CA -2.511 55.511 58.000 0.037 0.000 1.235 128 F CB 0.607 39.635 39.000 0.046 0.000 1.119 128 F HN -0.145 nan 8.300 nan 0.000 0.562 129 P HA 0.137 nan 4.420 nan 0.000 0.276 129 P C -1.167 176.172 177.300 0.066 0.000 1.235 129 P CA -0.364 62.670 63.100 -0.110 0.000 0.772 129 P CB 1.164 32.727 31.700 -0.229 0.000 0.871 130 A N 4.090 126.968 122.820 0.097 0.000 3.063 130 A HA 0.239 4.559 4.320 0.000 0.000 0.263 130 A C 0.306 177.924 177.584 0.057 0.000 1.736 130 A CA -0.309 51.793 52.037 0.107 0.000 1.408 130 A CB -0.963 18.078 19.000 0.068 0.000 1.108 130 A HN 0.470 nan 8.150 nan 0.000 0.621 131 V N 1.666 121.616 119.914 0.060 0.000 2.539 131 V HA 0.672 4.792 4.120 0.000 0.000 0.292 131 V C 0.666 176.795 176.094 0.058 0.000 1.045 131 V CA -0.187 62.135 62.300 0.036 0.000 0.945 131 V CB 1.340 33.163 31.823 -0.001 0.000 0.993 131 V HN 0.875 nan 8.190 nan 0.000 0.464 132 A N 4.284 127.135 122.820 0.052 0.000 2.332 132 A HA 0.392 4.712 4.320 0.000 0.000 0.258 132 A C 0.056 177.689 177.584 0.082 0.000 1.087 132 A CA -0.250 51.821 52.037 0.058 0.000 0.802 132 A CB 0.184 19.209 19.000 0.042 0.000 1.042 132 A HN 1.027 nan 8.150 nan 0.000 0.489 133 D N 0.192 120.642 120.400 0.083 0.000 2.424 133 D HA 0.077 4.717 4.640 0.000 0.000 0.244 133 D C 0.682 177.055 176.300 0.121 0.000 1.134 133 D CA 0.090 54.154 54.000 0.106 0.000 0.881 133 D CB 0.129 40.982 40.800 0.087 0.000 1.191 133 D HN 0.409 nan 8.370 nan 0.000 0.445 134 F N 2.903 122.863 119.950 0.017 0.000 2.134 134 F HA -0.117 4.410 4.527 0.000 0.000 0.299 134 F C 1.803 177.610 175.800 0.011 0.000 1.097 134 F CA 1.376 59.382 58.000 0.011 0.000 1.264 134 F CB 0.164 39.169 39.000 0.008 0.000 1.001 134 F HN 0.532 nan 8.300 nan 0.000 0.479 135 E N -0.556 119.618 120.200 -0.043 0.000 2.106 135 E HA -0.211 4.139 4.350 0.000 0.000 0.192 135 E C 2.324 178.841 176.600 -0.139 0.000 0.984 135 E CA 1.405 57.726 56.400 -0.133 0.000 0.806 135 E CB -0.464 29.237 29.700 0.002 0.000 0.750 135 E HN 0.447 nan 8.360 nan 0.000 0.458 136 C N 0.554 119.813 119.300 -0.067 0.000 2.446 136 C HA -0.085 4.375 4.460 0.000 0.000 0.277 136 C C 2.870 177.813 174.990 -0.078 0.000 1.275 136 C CA 1.092 60.081 59.018 -0.049 0.000 1.727 136 C CB -0.882 26.858 27.740 0.002 0.000 2.010 136 C HN 0.503 nan 8.230 nan 0.000 0.486 137 T N 0.547 115.041 114.554 -0.100 0.000 2.746 137 T HA -0.156 4.194 4.350 0.000 0.000 0.267 137 T C 1.802 176.397 174.700 -0.175 0.000 1.039 137 T CA 2.104 64.140 62.100 -0.107 0.000 1.142 137 T CB -0.543 68.282 68.868 -0.073 0.000 0.866 137 T HN 0.578 nan 8.240 nan 0.000 0.444 138 T N 2.120 116.480 114.554 -0.323 0.000 2.684 138 T HA -0.076 4.274 4.350 0.000 0.000 0.267 138 T C 2.418 177.008 174.700 -0.183 0.000 1.036 138 T CA 1.305 63.205 62.100 -0.334 0.000 1.148 138 T CB -0.611 67.939 68.868 -0.530 0.000 0.863 138 T HN 0.447 nan 8.240 nan 0.000 0.436 139 A N 0.853 123.583 122.820 -0.150 0.000 1.933 139 A HA 0.023 4.343 4.320 0.000 0.000 0.218 139 A C 2.299 179.840 177.584 -0.072 0.000 1.175 139 A CA 1.197 53.178 52.037 -0.094 0.000 0.628 139 A CB -0.776 18.179 19.000 -0.074 0.000 0.814 139 A HN 0.476 nan 8.150 nan 0.000 0.444 140 L N -0.880 120.302 121.223 -0.069 0.000 2.072 140 L HA -0.119 4.221 4.340 0.000 0.000 0.205 140 L C 2.516 179.358 176.870 -0.046 0.000 1.079 140 L CA 0.823 55.635 54.840 -0.047 0.000 0.752 140 L CB -0.434 41.605 42.059 -0.034 0.000 0.906 140 L HN 0.230 nan 8.230 nan 0.000 0.436 141 V N -0.211 119.668 119.914 -0.058 0.000 2.295 141 V HA -0.275 3.845 4.120 0.000 0.000 0.246 141 V C 2.372 178.437 176.094 -0.048 0.000 1.049 141 V CA 1.801 64.071 62.300 -0.049 0.000 1.024 141 V CB -0.403 31.387 31.823 -0.056 0.000 0.648 141 V HN 0.445 nan 8.190 nan 0.000 0.447 142 E N -0.024 120.141 120.200 -0.058 0.000 2.106 142 E HA -0.163 4.187 4.350 0.000 0.000 0.192 142 E C 2.308 178.882 176.600 -0.044 0.000 0.984 142 E CA 1.197 57.567 56.400 -0.050 0.000 0.806 142 E CB -0.274 29.392 29.700 -0.056 0.000 0.750 142 E HN 0.600 nan 8.360 nan 0.000 0.458 143 A N 1.347 124.139 122.820 -0.047 0.000 1.930 143 A HA -0.074 4.246 4.320 0.000 0.000 0.217 143 A C 2.349 179.904 177.584 -0.048 0.000 1.175 143 A CA 1.530 53.539 52.037 -0.046 0.000 0.627 143 A CB -0.461 18.512 19.000 -0.045 0.000 0.815 143 A HN 0.288 nan 8.150 nan 0.000 0.443 144 A N -0.498 122.297 122.820 -0.040 0.000 1.930 144 A HA -0.122 4.198 4.320 0.000 0.000 0.217 144 A C 2.151 179.716 177.584 -0.032 0.000 1.175 144 A CA 1.750 53.767 52.037 -0.033 0.000 0.627 144 A CB -0.371 18.618 19.000 -0.019 0.000 0.815 144 A HN 0.421 nan 8.150 nan 0.000 0.443 145 K N -0.374 120.007 120.400 -0.032 0.000 2.217 145 K HA -0.052 4.268 4.320 0.000 0.000 0.202 145 K C 2.234 178.817 176.600 -0.029 0.000 1.051 145 K CA 1.154 57.424 56.287 -0.028 0.000 0.952 145 K CB -0.126 32.357 32.500 -0.028 0.000 0.736 145 K HN 0.423 nan 8.250 nan 0.000 0.453 146 S N 1.137 116.815 115.700 -0.035 0.000 2.368 146 S HA -0.120 4.350 4.470 0.000 0.000 0.224 146 S C 1.828 176.403 174.600 -0.042 0.000 1.029 146 S CA 1.389 59.567 58.200 -0.036 0.000 0.988 146 S CB -0.130 63.046 63.200 -0.039 0.000 0.838 146 S HN 0.480 nan 8.310 nan 0.000 0.462 147 I N -1.574 118.960 120.570 -0.059 0.000 3.728 147 I HA 0.428 4.598 4.170 0.000 0.000 0.307 147 I C 0.972 177.058 176.117 -0.053 0.000 1.276 147 I CA 0.635 61.887 61.300 -0.080 0.000 1.285 147 I CB -0.235 37.674 38.000 -0.152 0.000 1.038 147 I HN 0.258 nan 8.210 nan 0.000 0.445 148 G N 1.408 110.194 108.800 -0.024 0.000 2.341 148 G HA2 -0.015 3.945 3.960 0.000 0.000 0.278 148 G HA3 -0.015 3.945 3.960 0.000 0.000 0.278 148 G C 0.099 175.034 174.900 0.059 0.000 1.111 148 G CA -0.018 45.087 45.100 0.009 0.000 0.982 148 G HN 0.957 nan 8.290 nan 0.000 0.502 149 A N -0.115 122.747 122.820 0.069 0.000 2.294 149 A HA 0.877 5.197 4.320 0.000 0.000 0.330 149 A C 0.731 178.344 177.584 0.047 0.000 1.133 149 A CA 0.238 52.367 52.037 0.153 0.000 0.836 149 A CB 0.845 19.978 19.000 0.222 0.000 1.190 149 A HN 0.904 nan 8.150 nan 0.000 0.492 150 T N 2.742 117.311 114.554 0.026 0.000 2.750 150 T HA 0.389 4.739 4.350 0.000 0.000 0.286 150 T C 0.023 174.658 174.700 -0.107 0.000 0.911 150 T CA 0.547 62.615 62.100 -0.053 0.000 1.130 150 T CB -0.407 68.447 68.868 -0.024 0.000 0.873 150 T HN 0.604 nan 8.240 nan 0.000 0.536 151 T N 4.556 118.987 114.554 -0.205 0.000 2.829 151 T HA 0.406 4.756 4.350 0.000 0.000 0.280 151 T C -0.469 174.004 174.700 -0.378 0.000 0.999 151 T CA -0.826 61.168 62.100 -0.177 0.000 0.983 151 T CB 0.973 69.797 68.868 -0.074 0.000 0.968 151 T HN 0.542 nan 8.240 nan 0.000 0.446 152 H N 0.937 120.027 119.070 0.035 0.000 2.529 152 H HA 0.540 5.096 4.556 0.000 0.000 0.348 152 H C -0.960 174.386 175.328 0.030 0.000 1.079 152 H CA -0.593 55.483 56.048 0.047 0.000 1.198 152 H CB 1.850 31.650 29.762 0.063 0.000 1.521 152 H HN 0.288 nan 8.280 nan 0.000 0.514 153 V N 2.067 122.059 119.914 0.131 0.000 2.459 153 V HA 0.746 4.866 4.120 0.000 0.000 0.295 153 V C 0.603 176.742 176.094 0.076 0.000 1.029 153 V CA -0.262 62.084 62.300 0.077 0.000 0.874 153 V CB 1.308 33.158 31.823 0.045 0.000 0.985 153 V HN 1.103 nan 8.190 nan 0.000 0.438 154 G N 2.919 111.750 108.800 0.051 0.000 2.399 154 G HA2 0.381 4.341 3.960 0.000 0.000 0.256 154 G HA3 0.381 4.341 3.960 0.000 0.000 0.256 154 G C -1.423 173.481 174.900 0.007 0.000 1.236 154 G CA -0.400 44.721 45.100 0.035 0.000 0.914 154 G HN 0.550 nan 8.290 nan 0.000 0.482 155 V N 0.800 120.707 119.914 -0.011 0.000 2.567 155 V HA 0.646 4.766 4.120 0.000 0.000 0.289 155 V C 0.311 176.353 176.094 -0.085 0.000 1.049 155 V CA -0.086 62.187 62.300 -0.045 0.000 0.969 155 V CB 1.334 33.127 31.823 -0.051 0.000 0.995 155 V HN 0.774 nan 8.190 nan 0.000 0.471 156 T N 3.404 117.894 114.554 -0.106 0.000 2.856 156 T HA 0.646 4.996 4.350 0.000 0.000 0.283 156 T C -0.068 174.504 174.700 -0.212 0.000 1.008 156 T CA -0.292 61.724 62.100 -0.141 0.000 0.997 156 T CB 1.644 70.463 68.868 -0.081 0.000 0.992 156 T HN 0.914 nan 8.240 nan 0.000 0.454 157 A N 2.255 124.893 122.820 -0.303 0.000 2.269 157 A HA 0.603 4.923 4.320 0.000 0.000 0.302 157 A C 0.381 177.911 177.584 -0.090 0.000 1.266 157 A CA -0.438 51.386 52.037 -0.354 0.000 0.894 157 A CB 0.309 18.919 19.000 -0.651 0.000 1.147 157 A HN 0.628 nan 8.150 nan 0.000 0.537 158 S N 2.250 117.909 115.700 -0.068 0.000 2.461 158 S HA 0.506 4.976 4.470 0.000 0.000 0.322 158 S C -0.028 174.591 174.600 0.030 0.000 1.063 158 S CA -0.324 57.877 58.200 0.001 0.000 1.120 158 S CB 0.320 63.514 63.200 -0.010 0.000 0.968 158 S HN 0.918 nan 8.310 nan 0.000 0.467 159 S N 3.217 118.938 115.700 0.035 0.000 2.509 159 S HA 0.358 4.828 4.470 0.000 0.000 0.297 159 S C 0.471 175.061 174.600 -0.017 0.000 1.118 159 S CA -0.609 57.591 58.200 -0.000 0.000 1.074 159 S CB 1.232 64.370 63.200 -0.104 0.000 1.038 159 S HN 0.724 nan 8.310 nan 0.000 0.498 160 D N 1.784 122.179 120.400 -0.009 0.000 2.347 160 D HA 0.110 4.750 4.640 0.000 0.000 0.215 160 D C 0.688 176.975 176.300 -0.022 0.000 0.976 160 D CA 0.838 54.838 54.000 -0.001 0.000 0.884 160 D CB 0.213 41.030 40.800 0.029 0.000 0.915 160 D HN 0.709 nan 8.370 nan 0.000 0.526 161 T N -3.905 110.601 114.554 -0.080 0.000 2.916 161 T HA 0.286 4.636 4.350 0.000 0.000 0.292 161 T C 0.495 175.138 174.700 -0.095 0.000 1.055 161 T CA -0.872 61.195 62.100 -0.055 0.000 1.009 161 T CB 1.237 70.059 68.868 -0.076 0.000 1.118 161 T HN -0.126 nan 8.240 nan 0.000 0.497 162 F N -0.028 119.805 119.950 -0.195 0.000 2.335 162 F HA 0.198 4.725 4.527 0.000 0.000 0.296 162 F C 1.032 176.513 175.800 -0.532 0.000 1.091 162 F CA 0.717 58.484 58.000 -0.388 0.000 1.399 162 F CB -0.059 38.648 39.000 -0.488 0.000 1.067 162 F HN 0.679 nan 8.300 nan 0.000 0.520 163 Y N 0.533 120.784 120.300 -0.081 0.000 2.296 163 Y HA 0.161 4.710 4.550 0.000 0.000 0.271 163 Y C -0.467 175.255 175.900 -0.298 0.000 1.102 163 Y CA 0.405 58.411 58.100 -0.156 0.000 1.147 163 Y CB -2.005 36.449 38.460 -0.010 0.000 1.070 163 Y HN -0.206 nan 8.280 nan 0.000 0.495 164 P HA -0.076 nan 4.420 nan 0.000 0.217 164 P C 1.509 178.535 177.300 -0.457 0.000 1.151 164 P CA 2.156 65.114 63.100 -0.237 0.000 0.828 164 P CB -0.190 31.426 31.700 -0.139 0.000 0.788 165 G N -0.125 108.292 108.800 -0.639 0.000 2.509 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 165 G C 1.330 175.835 174.900 -0.658 0.000 1.124 165 G CA 0.258 44.753 45.100 -1.008 0.000 0.776 165 G HN 0.369 nan 8.290 nan 0.000 0.547 166 Q N -0.488 118.882 119.800 -0.715 0.000 2.188 166 Q HA 0.206 4.546 4.340 0.000 0.000 0.212 166 Q C -0.101 175.562 176.000 -0.561 0.000 0.846 166 Q CA -0.315 54.813 55.803 -1.125 0.000 0.989 166 Q CB 0.503 28.449 28.738 -1.320 0.000 1.114 166 Q HN 0.525 nan 8.270 nan 0.000 0.488 167 E N 1.730 121.725 120.200 -0.341 0.000 2.228 167 E HA -0.236 4.114 4.350 0.000 0.000 0.213 167 E C -0.881 175.544 176.600 -0.291 0.000 1.282 167 E CA 0.231 56.472 56.400 -0.264 0.000 0.707 167 E CB -0.343 29.345 29.700 -0.020 0.000 1.150 167 E HN 0.337 nan 8.360 nan 0.000 0.362 168 R N 0.268 120.582 120.500 -0.309 0.000 2.254 168 R HA 0.202 4.542 4.340 0.000 0.000 0.318 168 R C 0.282 176.464 176.300 -0.197 0.000 1.031 168 R CA -0.179 55.839 56.100 -0.138 0.000 0.905 168 R CB 0.530 30.819 30.300 -0.019 0.000 1.050 168 R HN 0.222 nan 8.270 nan 0.000 0.456 169 Y N 0.114 120.448 120.300 0.058 0.000 2.458 169 Y HA -0.014 4.536 4.550 0.000 0.000 0.254 169 Y C 0.696 176.624 175.900 0.047 0.000 1.120 169 Y CA -0.252 57.876 58.100 0.045 0.000 1.282 169 Y CB 0.504 38.980 38.460 0.027 0.000 1.109 169 Y HN 0.535 nan 8.280 nan 0.000 0.526 170 D N 1.405 121.922 120.400 0.194 0.000 2.671 170 D HA 0.047 4.687 4.640 0.000 0.000 0.228 170 D C 0.208 176.569 176.300 0.102 0.000 1.102 170 D CA 0.233 54.318 54.000 0.142 0.000 1.044 170 D CB -0.459 40.426 40.800 0.142 0.000 1.113 170 D HN 0.226 nan 8.370 nan 0.000 0.480 171 T N -3.467 111.120 114.554 0.054 0.000 2.831 171 T HA 0.234 4.584 4.350 0.000 0.000 0.287 171 T C 0.843 175.553 174.700 0.018 0.000 1.070 171 T CA -0.974 61.111 62.100 -0.024 0.000 1.010 171 T CB 0.983 69.810 68.868 -0.068 0.000 1.264 171 T HN 0.117 nan 8.240 nan 0.000 0.532 172 Y N 1.431 121.669 120.300 -0.103 0.000 2.097 172 Y HA -0.145 4.405 4.550 0.000 0.000 0.282 172 Y C 2.788 178.669 175.900 -0.031 0.000 1.152 172 Y CA 2.672 60.733 58.100 -0.065 0.000 1.136 172 Y CB -0.360 38.053 38.460 -0.080 0.000 0.975 172 Y HN 0.742 nan 8.280 nan 0.000 0.498 173 S N -0.873 114.737 115.700 -0.151 0.000 2.414 173 S HA 0.095 4.565 4.470 0.000 0.000 0.227 173 S C 1.850 176.387 174.600 -0.105 0.000 1.022 173 S CA 0.697 58.775 58.200 -0.203 0.000 0.958 173 S CB -0.657 62.519 63.200 -0.041 0.000 0.797 173 S HN 1.032 nan 8.310 nan 0.000 0.493 174 G N 2.136 110.922 108.800 -0.023 0.000 2.153 174 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 174 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 174 G C 0.001 174.997 174.900 0.160 0.000 0.994 174 G CA 0.430 45.568 45.100 0.062 0.000 0.698 174 G HN 1.027 nan 8.290 nan 0.000 0.521 175 R N -1.622 118.944 120.500 0.110 0.000 2.837 175 R HA 0.814 5.154 4.340 0.000 0.000 0.271 175 R C -1.423 174.905 176.300 0.047 0.000 0.993 175 R CA -0.955 55.239 56.100 0.156 0.000 0.931 175 R CB 2.014 32.375 30.300 0.100 0.000 1.206 175 R HN 0.289 nan 8.270 nan 0.000 0.474 176 V N 2.170 122.128 119.914 0.074 0.000 2.588 176 V HA 0.252 4.372 4.120 0.000 0.000 0.304 176 V C 0.066 176.227 176.094 0.111 0.000 1.042 176 V CA -1.015 61.282 62.300 -0.005 0.000 0.877 176 V CB 1.799 33.503 31.823 -0.199 0.000 0.996 176 V HN 0.666 nan 8.190 nan 0.000 0.425 177 V N 5.896 125.894 119.914 0.140 0.000 2.928 177 V HA 0.016 4.136 4.120 0.000 0.000 0.307 177 V C 1.895 178.094 176.094 0.175 0.000 1.105 177 V CA 0.732 63.132 62.300 0.167 0.000 1.223 177 V CB 0.782 32.730 31.823 0.207 0.000 0.930 177 V HN 0.968 nan 8.190 nan 0.000 0.499 178 R N 3.114 123.688 120.500 0.123 0.000 2.134 178 R HA -0.275 4.065 4.340 0.000 0.000 0.248 178 R C 1.966 178.303 176.300 0.061 0.000 1.143 178 R CA 2.768 58.919 56.100 0.086 0.000 0.957 178 R CB -0.596 29.741 30.300 0.063 0.000 0.867 178 R HN 1.000 nan 8.270 nan 0.000 0.441 179 H N -1.077 117.960 119.070 -0.055 0.000 2.390 179 H HA -0.152 4.404 4.556 0.000 0.000 0.298 179 H C 1.137 176.246 175.328 -0.365 0.000 1.106 179 H CA 2.324 58.229 56.048 -0.237 0.000 1.297 179 H CB -0.143 29.413 29.762 -0.343 0.000 1.375 179 H HN 0.248 nan 8.280 nan 0.000 0.509 180 F N -0.330 119.640 119.950 0.032 0.000 2.695 180 F HA 0.210 4.737 4.527 0.000 0.000 0.303 180 F C 0.905 176.684 175.800 -0.035 0.000 1.091 180 F CA -0.288 57.700 58.000 -0.019 0.000 1.300 180 F CB 0.379 39.406 39.000 0.046 0.000 1.071 180 F HN -0.183 nan 8.300 nan 0.000 0.578 181 K N 1.009 121.478 120.400 0.115 0.000 2.412 181 K HA 0.178 4.498 4.320 0.000 0.000 0.284 181 K C 1.070 177.688 176.600 0.030 0.000 1.046 181 K CA 0.861 57.217 56.287 0.115 0.000 0.999 181 K CB 0.412 32.977 32.500 0.108 0.000 0.941 181 K HN 0.424 nan 8.250 nan 0.000 0.474 182 G N 2.263 111.099 108.800 0.060 0.000 2.148 182 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 182 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 182 G C 0.888 175.711 174.900 -0.128 0.000 0.981 182 G CA 0.938 46.027 45.100 -0.019 0.000 0.670 182 G HN 0.671 nan 8.290 nan 0.000 0.528 183 S N -0.805 114.814 115.700 -0.135 0.000 2.387 183 S HA 0.049 4.519 4.470 0.000 0.000 0.226 183 S C 2.267 176.581 174.600 -0.478 0.000 1.026 183 S CA 1.594 59.556 58.200 -0.398 0.000 0.972 183 S CB -0.256 62.858 63.200 -0.142 0.000 0.814 183 S HN 0.673 nan 8.310 nan 0.000 0.477 184 M N 1.546 121.135 119.600 -0.018 0.000 2.080 184 M HA -0.117 4.363 4.480 0.000 0.000 0.260 184 M C 2.364 178.678 176.300 0.024 0.000 1.068 184 M CA 2.079 57.478 55.300 0.164 0.000 1.109 184 M CB -0.283 32.478 32.600 0.268 0.000 1.342 184 M HN 0.471 nan 8.290 nan 0.000 0.405 185 E N -0.235 119.947 120.200 -0.029 0.000 2.118 185 E HA -0.292 4.058 4.350 0.000 0.000 0.195 185 E C 1.788 178.335 176.600 -0.088 0.000 0.992 185 E CA 1.714 58.091 56.400 -0.039 0.000 0.804 185 E CB 0.006 29.684 29.700 -0.037 0.000 0.741 185 E HN 0.581 nan 8.360 nan 0.000 0.458 186 E N -0.192 119.872 120.200 -0.227 0.000 2.047 186 E HA -0.177 4.173 4.350 0.000 0.000 0.191 186 E C 1.636 178.154 176.600 -0.136 0.000 0.987 186 E CA 1.757 57.983 56.400 -0.290 0.000 0.799 186 E CB -0.319 29.044 29.700 -0.562 0.000 0.752 186 E HN 0.402 nan 8.360 nan 0.000 0.449 187 W N 0.724 122.017 121.300 -0.012 0.000 2.358 187 W HA -0.158 4.502 4.660 0.000 0.000 0.303 187 W C 2.559 179.041 176.519 -0.062 0.000 1.208 187 W CA 0.545 57.861 57.345 -0.049 0.000 1.274 187 W CB -0.234 29.163 29.460 -0.105 0.000 1.138 187 W HN 0.164 nan 8.180 nan 0.000 0.515 188 Q N 0.448 120.337 119.800 0.148 0.000 2.061 188 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 188 Q C 2.495 178.531 176.000 0.060 0.000 0.984 188 Q CA 1.862 57.706 55.803 0.069 0.000 0.846 188 Q CB -0.634 28.127 28.738 0.039 0.000 0.902 188 Q HN 0.335 nan 8.270 nan 0.000 0.421 189 A N 0.347 123.194 122.820 0.046 0.000 2.015 189 A HA -0.108 4.212 4.320 0.000 0.000 0.219 189 A C 1.827 179.443 177.584 0.053 0.000 1.163 189 A CA 1.082 53.139 52.037 0.035 0.000 0.646 189 A CB -0.304 18.701 19.000 0.008 0.000 0.806 189 A HN 0.305 nan 8.150 nan 0.000 0.448 190 M N -1.213 118.440 119.600 0.089 0.000 2.561 190 M HA 0.167 4.647 4.480 0.000 0.000 0.238 190 M C 1.281 177.631 176.300 0.083 0.000 1.131 190 M CA 0.751 56.113 55.300 0.104 0.000 1.046 190 M CB 0.255 32.964 32.600 0.181 0.000 1.532 190 M HN 0.600 nan 8.290 nan 0.000 0.497 191 G N 0.667 109.510 108.800 0.072 0.000 2.143 191 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 191 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 191 G C 0.047 174.969 174.900 0.037 0.000 0.981 191 G CA -0.148 44.988 45.100 0.059 0.000 0.665 191 G HN 0.317 nan 8.290 nan 0.000 0.528 192 V N 1.728 121.659 119.914 0.029 0.000 2.585 192 V HA 0.196 4.316 4.120 0.000 0.000 0.296 192 V C 1.869 177.910 176.094 -0.087 0.000 1.035 192 V CA 0.995 63.267 62.300 -0.047 0.000 1.084 192 V CB 1.186 32.957 31.823 -0.086 0.000 0.953 192 V HN 0.399 nan 8.190 nan 0.000 0.483 193 M N 3.200 122.734 119.600 -0.110 0.000 2.193 193 M HA 0.080 4.560 4.480 0.000 0.000 0.265 193 M C 0.697 176.888 176.300 -0.181 0.000 1.071 193 M CA 1.192 56.412 55.300 -0.134 0.000 1.140 193 M CB -0.036 32.507 32.600 -0.094 0.000 1.369 193 M HN 0.956 nan 8.290 nan 0.000 0.423 194 N N -1.606 116.967 118.700 -0.212 0.000 3.046 194 N HA 0.183 4.923 4.740 0.000 0.000 0.243 194 N C -1.978 173.369 175.510 -0.272 0.000 1.452 194 N CA -0.666 52.262 53.050 -0.203 0.000 0.882 194 N CB 1.241 39.668 38.487 -0.100 0.000 1.425 194 N HN 0.036 nan 8.380 nan 0.000 0.517 195 Y N -0.344 119.904 120.300 -0.086 0.000 2.352 195 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 195 Y C 0.217 176.063 175.900 -0.090 0.000 0.992 195 Y CA -0.400 57.636 58.100 -0.107 0.000 1.100 195 Y CB 1.663 40.038 38.460 -0.142 0.000 1.192 195 Y HN 0.750 nan 8.280 nan 0.000 0.458 196 E N 0.704 120.967 120.200 0.105 0.000 2.415 196 E HA 0.503 4.853 4.350 0.000 0.000 0.255 196 E C -0.901 175.725 176.600 0.043 0.000 0.936 196 E CA -0.804 55.632 56.400 0.059 0.000 0.876 196 E CB 1.257 30.980 29.700 0.038 0.000 1.696 196 E HN 0.524 nan 8.360 nan 0.000 0.435 197 M N -0.636 118.984 119.600 0.035 0.000 2.327 197 M HA 0.320 4.800 4.480 0.000 0.000 0.365 197 M C -0.113 176.198 176.300 0.018 0.000 0.992 197 M CA 0.258 55.574 55.300 0.026 0.000 0.985 197 M CB 0.711 33.334 32.600 0.037 0.000 1.673 197 M HN 0.533 nan 8.290 nan 0.000 0.586 198 E N -0.761 119.448 120.200 0.015 0.000 2.505 198 E HA 0.060 4.410 4.350 0.000 0.000 0.212 198 E C 1.807 178.404 176.600 -0.004 0.000 0.825 198 E CA 0.631 57.035 56.400 0.007 0.000 1.333 198 E CB 0.414 30.120 29.700 0.011 0.000 1.319 198 E HN 0.298 nan 8.360 nan 0.000 0.658 199 S N 1.010 116.709 115.700 -0.002 0.000 2.368 199 S HA -0.141 4.329 4.470 0.000 0.000 0.225 199 S C 2.228 176.822 174.600 -0.011 0.000 1.030 199 S CA 1.094 59.289 58.200 -0.007 0.000 0.999 199 S CB -0.319 62.878 63.200 -0.006 0.000 0.844 199 S HN 0.228 nan 8.310 nan 0.000 0.459 200 A N 1.701 124.519 122.820 -0.003 0.000 1.883 200 A HA -0.055 4.265 4.320 0.000 0.000 0.217 200 A C 2.467 180.057 177.584 0.009 0.000 1.186 200 A CA 2.252 54.295 52.037 0.010 0.000 0.624 200 A CB -1.746 17.266 19.000 0.020 0.000 0.822 200 A HN 0.591 nan 8.150 nan 0.000 0.444 201 T N -0.028 114.523 114.554 -0.004 0.000 2.701 201 T HA -0.126 4.224 4.350 0.000 0.000 0.263 201 T C 1.903 176.530 174.700 -0.123 0.000 1.040 201 T CA 1.503 63.585 62.100 -0.029 0.000 1.147 201 T CB -0.465 68.394 68.868 -0.015 0.000 0.865 201 T HN 0.387 nan 8.240 nan 0.000 0.426 202 L N 0.903 122.056 121.223 -0.116 0.000 1.989 202 L HA -0.062 4.278 4.340 0.000 0.000 0.211 202 L C 2.247 179.025 176.870 -0.152 0.000 1.071 202 L CA 1.711 56.449 54.840 -0.171 0.000 0.749 202 L CB -0.529 41.465 42.059 -0.108 0.000 0.890 202 L HN 0.241 nan 8.230 nan 0.000 0.431 203 L N -1.187 119.996 121.223 -0.067 0.000 2.056 203 L HA -0.179 4.161 4.340 0.000 0.000 0.207 203 L C 2.429 179.302 176.870 0.005 0.000 1.078 203 L CA 1.691 56.521 54.840 -0.017 0.000 0.749 203 L CB -1.174 40.896 42.059 0.018 0.000 0.901 203 L HN 0.330 nan 8.230 nan 0.000 0.433 204 T N 0.657 115.212 114.554 0.002 0.000 2.701 204 T HA -0.220 4.130 4.350 0.000 0.000 0.263 204 T C 1.864 176.488 174.700 -0.127 0.000 1.040 204 T CA 1.925 64.046 62.100 0.035 0.000 1.147 204 T CB -0.257 68.654 68.868 0.071 0.000 0.865 204 T HN 0.444 nan 8.240 nan 0.000 0.426 205 M N 0.203 119.608 119.600 -0.326 0.000 2.296 205 M HA -0.013 4.467 4.480 0.000 0.000 0.265 205 M C 2.161 178.212 176.300 -0.414 0.000 1.064 205 M CA 1.484 56.378 55.300 -0.677 0.000 1.109 205 M CB -0.987 30.778 32.600 -1.392 0.000 1.396 205 M HN 0.190 nan 8.290 nan 0.000 0.430 206 C N 1.217 120.358 119.300 -0.265 0.000 2.522 206 C HA 0.223 4.683 4.460 0.000 0.000 0.280 206 C C 3.242 178.217 174.990 -0.025 0.000 1.303 206 C CA 0.902 59.836 59.018 -0.139 0.000 1.709 206 C CB -1.005 26.680 27.740 -0.092 0.000 2.071 206 C HN 0.759 nan 8.230 nan 0.000 0.492 207 A N 1.007 123.847 122.820 0.034 0.000 2.067 207 A HA -0.102 4.218 4.320 0.000 0.000 0.219 207 A C 2.102 179.787 177.584 0.168 0.000 1.158 207 A CA 1.983 54.112 52.037 0.153 0.000 0.661 207 A CB -0.528 18.636 19.000 0.274 0.000 0.801 207 A HN 0.703 nan 8.150 nan 0.000 0.452 208 S N -1.998 113.684 115.700 -0.031 0.000 2.556 208 S HA 0.189 4.659 4.470 0.000 0.000 0.216 208 S C 0.934 175.490 174.600 -0.074 0.000 0.970 208 S CA 0.179 58.265 58.200 -0.190 0.000 0.912 208 S CB 0.132 63.005 63.200 -0.545 0.000 0.790 208 S HN 0.617 nan 8.310 nan 0.000 0.504 209 Q N 0.219 120.000 119.800 -0.031 0.000 2.093 209 Q HA 0.335 4.675 4.340 0.000 0.000 0.217 209 Q C 0.646 176.662 176.000 0.025 0.000 0.785 209 Q CA 0.095 55.896 55.803 -0.004 0.000 1.038 209 Q CB 1.119 29.841 28.738 -0.027 0.000 1.190 209 Q HN 0.648 nan 8.270 nan 0.000 0.468 210 G N 1.508 110.333 108.800 0.043 0.000 2.160 210 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 210 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 210 G C -0.145 174.795 174.900 0.067 0.000 1.008 210 G CA 0.211 45.345 45.100 0.057 0.000 0.724 210 G HN 0.242 nan 8.290 nan 0.000 0.514 211 L N -0.398 120.869 121.223 0.072 0.000 2.325 211 L HA 0.630 4.970 4.340 0.000 0.000 0.278 211 L C 0.981 177.924 176.870 0.122 0.000 1.023 211 L CA -1.114 53.798 54.840 0.119 0.000 0.811 211 L CB 1.375 43.530 42.059 0.161 0.000 1.249 211 L HN 0.044 nan 8.230 nan 0.000 0.431 212 R N 1.921 122.506 120.500 0.141 0.000 2.308 212 R HA 0.725 5.065 4.340 0.000 0.000 0.305 212 R C -0.645 175.751 176.300 0.160 0.000 1.053 212 R CA -0.420 55.752 56.100 0.119 0.000 0.957 212 R CB 1.397 31.745 30.300 0.080 0.000 1.022 212 R HN 0.716 nan 8.270 nan 0.000 0.461 213 A N 1.616 124.506 122.820 0.118 0.000 2.449 213 A HA 0.767 5.087 4.320 0.000 0.000 0.302 213 A C -0.650 176.977 177.584 0.073 0.000 1.048 213 A CA -0.652 51.455 52.037 0.116 0.000 0.708 213 A CB 2.132 21.176 19.000 0.073 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N -0.051 108.789 108.800 0.067 0.000 2.574 214 G HA2 0.670 4.630 3.960 0.000 0.000 0.299 214 G HA3 0.670 4.630 3.960 0.000 0.000 0.299 214 G C -1.163 173.758 174.900 0.036 0.000 1.298 214 G CA -0.575 44.548 45.100 0.038 0.000 0.952 214 G HN 1.028 nan 8.290 nan 0.000 0.477 215 M N 1.988 121.601 119.600 0.022 0.000 2.213 215 M HA 0.685 5.165 4.480 0.000 0.000 0.286 215 M C -1.826 174.483 176.300 0.015 0.000 1.008 215 M CA -0.794 54.518 55.300 0.020 0.000 0.937 215 M CB 1.901 34.511 32.600 0.015 0.000 1.600 215 M HN 0.626 nan 8.290 nan 0.000 0.450 216 V N 4.092 124.016 119.914 0.018 0.000 2.925 216 V HA 1.044 5.164 4.120 0.000 0.000 0.311 216 V C -1.597 174.510 176.094 0.022 0.000 1.104 216 V CA 0.066 62.377 62.300 0.018 0.000 0.954 216 V CB 2.029 33.861 31.823 0.014 0.000 1.022 216 V HN 1.159 nan 8.190 nan 0.000 0.427 217 A N 3.627 126.463 122.820 0.026 0.000 2.549 217 A HA 0.893 5.213 4.320 0.000 0.000 0.297 217 A C -0.283 177.322 177.584 0.036 0.000 1.061 217 A CA -0.120 51.934 52.037 0.028 0.000 0.690 217 A CB 1.872 20.886 19.000 0.023 0.000 1.287 217 A HN 1.528 nan 8.150 nan 0.000 0.402 218 G N 0.203 109.024 108.800 0.035 0.000 2.332 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.310 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.310 218 G C -0.475 174.441 174.900 0.026 0.000 1.123 218 G CA -0.345 44.778 45.100 0.038 0.000 0.873 218 G HN 0.917 nan 8.290 nan 0.000 0.460 219 V N 3.882 123.808 119.914 0.021 0.000 2.439 219 V HA 0.097 4.217 4.120 0.000 0.000 0.271 219 V C 1.283 177.380 176.094 0.006 0.000 1.040 219 V CA 0.114 62.419 62.300 0.009 0.000 1.002 219 V CB 0.500 32.322 31.823 -0.002 0.000 1.000 219 V HN 0.775 nan 8.190 nan 0.000 0.477 220 I N 2.939 123.516 120.570 0.012 0.000 4.181 220 I HA 0.489 4.659 4.170 0.000 0.000 0.331 220 I C 0.202 176.328 176.117 0.015 0.000 1.312 220 I CA 0.297 61.604 61.300 0.013 0.000 1.146 220 I CB 0.845 38.857 38.000 0.020 0.000 1.074 220 I HN 0.377 nan 8.210 nan 0.000 0.402 221 V N 1.461 121.383 119.914 0.013 0.000 3.048 221 V HA 0.401 4.521 4.120 0.000 0.000 0.303 221 V C -1.502 174.590 176.094 -0.003 0.000 1.214 221 V CA -0.621 61.686 62.300 0.012 0.000 0.984 221 V CB 2.509 34.348 31.823 0.027 0.000 1.054 221 V HN 0.342 nan 8.190 nan 0.000 0.430 222 N N 3.787 122.482 118.700 -0.007 0.000 2.407 222 N HA 0.373 5.113 4.740 0.000 0.000 0.277 222 N C 0.599 176.107 175.510 -0.004 0.000 0.995 222 N CA -0.618 52.420 53.050 -0.020 0.000 0.903 222 N CB 1.897 40.362 38.487 -0.037 0.000 1.218 222 N HN 0.528 nan 8.380 nan 0.000 0.487 223 R N 0.881 121.383 120.500 0.004 0.000 2.189 223 R HA -0.042 4.298 4.340 0.000 0.000 0.218 223 R C 1.560 177.875 176.300 0.024 0.000 1.074 223 R CA 1.112 57.227 56.100 0.025 0.000 0.991 223 R CB -0.591 29.742 30.300 0.055 0.000 0.883 223 R HN 0.688 nan 8.270 nan 0.000 0.457 224 T N -2.531 112.028 114.554 0.009 0.000 3.055 224 T HA 0.010 4.360 4.350 0.000 0.000 0.265 224 T C 0.925 175.630 174.700 0.009 0.000 1.111 224 T CA 0.398 62.503 62.100 0.009 0.000 1.118 224 T CB 0.265 69.131 68.868 -0.002 0.000 0.909 224 T HN 0.102 nan 8.240 nan 0.000 0.501 231 A N 2.337 125.158 122.820 0.002 0.000 1.877 231 A HA -0.118 4.202 4.320 0.000 0.000 0.216 231 A C 1.634 179.216 177.584 -0.003 0.000 1.186 231 A CA 1.585 53.621 52.037 -0.001 0.000 0.620 231 A CB -0.446 18.552 19.000 -0.003 0.000 0.822 231 A HN 0.813 nan 8.150 nan 0.000 0.443 232 E N -0.974 119.225 120.200 -0.003 0.000 2.106 232 E HA -0.125 4.225 4.350 0.000 0.000 0.192 232 E C 1.951 178.547 176.600 -0.006 0.000 0.984 232 E CA 1.553 57.951 56.400 -0.004 0.000 0.806 232 E CB -0.067 29.631 29.700 -0.004 0.000 0.750 232 E HN 0.657 nan 8.360 nan 0.000 0.458 233 T N 0.520 115.070 114.554 -0.007 0.000 2.904 233 T HA -0.080 4.270 4.350 0.000 0.000 0.267 233 T C 1.775 176.469 174.700 -0.010 0.000 1.059 233 T CA 0.705 62.797 62.100 -0.012 0.000 1.137 233 T CB -0.060 68.800 68.868 -0.013 0.000 0.879 233 T HN 0.097 nan 8.240 nan 0.000 0.467 234 M N 1.270 120.867 119.600 -0.004 0.000 2.159 234 M HA -0.063 4.417 4.480 0.000 0.000 0.263 234 M C 2.806 179.105 176.300 -0.000 0.000 1.063 234 M CA 1.737 57.036 55.300 -0.001 0.000 1.110 234 M CB -0.337 32.263 32.600 0.000 0.000 1.374 234 M HN 0.331 nan 8.290 nan 0.000 0.411 235 K N -0.249 120.150 120.400 -0.002 0.000 2.062 235 K HA -0.115 4.205 4.320 0.000 0.000 0.205 235 K C 1.663 178.267 176.600 0.007 0.000 1.051 235 K CA 1.588 57.874 56.287 -0.001 0.000 0.941 235 K CB -0.960 31.537 32.500 -0.005 0.000 0.719 235 K HN 0.555 nan 8.250 nan 0.000 0.440 236 Q N -0.219 119.584 119.800 0.006 0.000 2.119 236 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 236 Q C 2.299 178.314 176.000 0.025 0.000 0.972 236 Q CA 1.882 57.693 55.803 0.014 0.000 0.847 236 Q CB -0.011 28.722 28.738 -0.008 0.000 0.903 236 Q HN 0.672 nan 8.270 nan 0.000 0.433 237 T N 0.408 114.964 114.554 0.005 0.000 2.812 237 T HA -0.165 4.185 4.350 0.000 0.000 0.264 237 T C 1.545 176.279 174.700 0.057 0.000 1.042 237 T CA 1.234 63.343 62.100 0.015 0.000 1.140 237 T CB -0.148 68.718 68.868 -0.003 0.000 0.870 237 T HN 0.364 nan 8.240 nan 0.000 0.445 238 E N 0.904 121.125 120.200 0.034 0.000 2.058 238 E HA -0.153 4.197 4.350 0.000 0.000 0.194 238 E C 2.347 178.968 176.600 0.036 0.000 0.997 238 E CA 1.297 57.713 56.400 0.027 0.000 0.801 238 E CB -0.117 29.587 29.700 0.007 0.000 0.746 238 E HN 0.288 nan 8.360 nan 0.000 0.450 239 S N -0.657 115.068 115.700 0.042 0.000 2.399 239 S HA -0.155 4.315 4.470 0.000 0.000 0.231 239 S C 1.693 176.328 174.600 0.059 0.000 1.022 239 S CA 0.633 58.855 58.200 0.037 0.000 0.983 239 S CB -0.336 62.885 63.200 0.035 0.000 0.803 239 S HN 0.400 nan 8.310 nan 0.000 0.480 240 H N 0.571 119.634 119.070 -0.012 0.000 2.321 240 H HA -0.035 4.521 4.556 0.000 0.000 0.300 240 H C 2.358 177.680 175.328 -0.010 0.000 1.087 240 H CA 1.470 57.513 56.048 -0.009 0.000 1.319 240 H CB -0.134 29.625 29.762 -0.005 0.000 1.379 240 H HN 0.443 nan 8.280 nan 0.000 0.501 241 A N 0.235 123.117 122.820 0.103 0.000 1.929 241 A HA -0.072 4.248 4.320 0.000 0.000 0.216 241 A C 2.721 180.308 177.584 0.006 0.000 1.176 241 A CA 1.097 53.162 52.037 0.046 0.000 0.628 241 A CB -0.650 18.380 19.000 0.049 0.000 0.816 241 A HN 0.241 nan 8.150 nan 0.000 0.444 242 V N 0.285 120.199 119.914 0.000 0.000 2.358 242 V HA -0.212 3.908 4.120 0.000 0.000 0.246 242 V C 3.191 179.264 176.094 -0.035 0.000 1.047 242 V CA 2.519 64.808 62.300 -0.018 0.000 1.035 242 V CB -0.974 30.835 31.823 -0.023 0.000 0.658 242 V HN 0.712 nan 8.190 nan 0.000 0.452 243 K N -0.201 120.168 120.400 -0.053 0.000 2.147 243 K HA -0.103 4.217 4.320 0.000 0.000 0.205 243 K C 1.862 178.414 176.600 -0.079 0.000 1.049 243 K CA 1.879 58.120 56.287 -0.077 0.000 0.936 243 K CB -0.712 31.716 32.500 -0.120 0.000 0.722 243 K HN 0.568 nan 8.250 nan 0.000 0.446 244 I N -0.451 120.075 120.570 -0.074 0.000 2.277 244 I HA -0.139 4.031 4.170 0.000 0.000 0.243 244 I C 2.387 178.481 176.117 -0.038 0.000 1.094 244 I CA 0.664 61.929 61.300 -0.059 0.000 1.393 244 I CB 0.102 38.075 38.000 -0.045 0.000 1.078 244 I HN 0.177 nan 8.210 nan 0.000 0.417 245 V N 0.405 120.303 119.914 -0.027 0.000 2.594 245 V HA -0.190 3.930 4.120 0.000 0.000 0.253 245 V C 2.264 178.346 176.094 -0.021 0.000 1.069 245 V CA 1.562 63.851 62.300 -0.018 0.000 1.082 245 V CB 0.172 31.991 31.823 -0.006 0.000 0.680 245 V HN 0.215 nan 8.190 nan 0.000 0.469 246 V N -0.343 119.554 119.914 -0.027 0.000 2.407 246 V HA -0.114 4.006 4.120 0.000 0.000 0.245 246 V C 2.487 178.563 176.094 -0.030 0.000 1.041 246 V CA 1.859 64.143 62.300 -0.027 0.000 1.040 246 V CB -0.488 31.318 31.823 -0.029 0.000 0.671 246 V HN 0.583 nan 8.190 nan 0.000 0.455 247 E N 1.061 121.239 120.200 -0.037 0.000 2.153 247 E HA -0.151 4.199 4.350 0.000 0.000 0.194 247 E C 2.090 178.668 176.600 -0.036 0.000 0.988 247 E CA 1.566 57.943 56.400 -0.038 0.000 0.811 247 E CB -0.384 29.288 29.700 -0.048 0.000 0.746 247 E HN 0.516 nan 8.360 nan 0.000 0.466 248 A N 0.433 123.232 122.820 -0.035 0.000 1.929 248 A HA 0.091 4.411 4.320 0.000 0.000 0.216 248 A C 2.377 179.942 177.584 -0.032 0.000 1.176 248 A CA 1.575 53.591 52.037 -0.035 0.000 0.628 248 A CB -0.725 18.256 19.000 -0.033 0.000 0.816 248 A HN 0.333 nan 8.150 nan 0.000 0.444 249 A N 0.001 122.804 122.820 -0.028 0.000 1.972 249 A HA -0.144 4.176 4.320 0.000 0.000 0.219 249 A C 2.198 179.766 177.584 -0.027 0.000 1.169 249 A CA 1.375 53.396 52.037 -0.027 0.000 0.635 249 A CB -0.438 18.547 19.000 -0.024 0.000 0.810 249 A HN 0.549 nan 8.150 nan 0.000 0.446 250 R N -0.769 119.715 120.500 -0.026 0.000 2.081 250 R HA -0.093 4.247 4.340 0.000 0.000 0.235 250 R C 2.253 178.538 176.300 -0.025 0.000 1.131 250 R CA 1.634 57.720 56.100 -0.024 0.000 0.960 250 R CB -0.240 30.046 30.300 -0.024 0.000 0.856 250 R HN 0.450 nan 8.270 nan 0.000 0.436 251 R N 0.114 120.597 120.500 -0.029 0.000 2.236 251 R HA 0.039 4.379 4.340 0.000 0.000 0.208 251 R C 1.774 178.057 176.300 -0.028 0.000 1.036 251 R CA 0.677 56.759 56.100 -0.029 0.000 1.001 251 R CB 0.122 30.400 30.300 -0.037 0.000 0.896 251 R HN 0.188 nan 8.270 nan 0.000 0.464 252 L N -0.069 121.137 121.223 -0.029 0.000 2.554 252 L HA 0.171 4.511 4.340 0.000 0.000 0.225 252 L C 0.570 177.425 176.870 -0.025 0.000 1.104 252 L CA -0.148 54.676 54.840 -0.027 0.000 0.866 252 L CB 0.156 42.198 42.059 -0.029 0.000 1.047 252 L HN 0.053 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502