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 3lm6_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLTGKQTWVF EHPIFVNSAG TAAGPKEKDG PLGSLFDKTY DEXHCNQKSW DATA SEQUENCE EXAERQLXED AVNVALQKNN LTKDDIDLLL AGDLLNQNVT ANYVARHLKI DATA SEQUENCE PFLCXFGACS TSXETVAVAS ALVDGGFAKR ALAATSSHNA TAERXXXXXX DATA SEQUENCE XXXXXXPDTA TSTVTGSGAV VISQTPGDIQ ITSATVGKVS DLGITDPFDX DATA SEQUENCE GSAXAPAAAD TIKQHFKDLN RTADDYDLIL TGDLSGVGSP IVKDILKEDG DATA SEQUENCE YPVGTKHDDC GLLIYTPDQQ VFAGGSGCAC SAVVTYSHIF KQLREGKLNR DATA SEQUENCE VFVVATGALL SPTXIQQKET IPTIAHGVVF ERA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.030 0.000 0.988 2 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 2 K CB 0.000 32.446 32.500 -0.089 0.000 1.064 3 L N 3.924 125.152 121.223 0.008 0.000 2.500 3 L HA 0.158 4.500 4.340 0.004 0.000 0.272 3 L C -0.980 175.917 176.870 0.046 0.000 1.149 3 L CA 1.069 55.972 54.840 0.105 0.000 0.897 3 L CB 0.542 42.665 42.059 0.107 0.000 1.178 3 L HN 0.124 nan 8.230 nan 0.000 0.473 4 T N 4.222 118.795 114.554 0.032 0.000 2.807 4 T HA 0.645 4.997 4.350 0.004 0.000 0.279 4 T C 0.382 175.070 174.700 -0.020 0.000 0.993 4 T CA 0.333 62.425 62.100 -0.014 0.000 0.970 4 T CB 1.664 70.502 68.868 -0.050 0.000 0.950 4 T HN 1.058 nan 8.240 nan 0.000 0.441 5 G N 2.964 111.752 108.800 -0.019 0.000 2.539 5 G HA2 -0.264 3.699 3.960 0.004 0.000 0.256 5 G HA3 -0.264 3.699 3.960 0.004 0.000 0.256 5 G C 0.694 175.590 174.900 -0.007 0.000 1.233 5 G CA 0.545 45.631 45.100 -0.022 0.000 0.936 5 G HN 0.714 nan 8.290 nan 0.000 0.571 6 K N -0.256 120.135 120.400 -0.016 0.000 2.168 6 K HA 0.173 4.496 4.320 0.004 0.000 0.201 6 K C 1.838 178.434 176.600 -0.007 0.000 1.049 6 K CA 1.506 57.789 56.287 -0.006 0.000 0.974 6 K CB 0.023 32.515 32.500 -0.013 0.000 0.792 6 K HN 0.551 nan 8.250 nan 0.000 0.463 7 Q N -0.317 119.460 119.800 -0.038 0.000 2.057 7 Q HA 0.156 4.499 4.340 0.004 0.000 0.216 7 Q C -1.057 174.841 176.000 -0.171 0.000 0.788 7 Q CA -0.163 55.590 55.803 -0.083 0.000 1.053 7 Q CB 2.072 30.760 28.738 -0.083 0.000 1.210 7 Q HN -0.060 nan 8.270 nan 0.000 0.455 8 T N 0.935 115.424 114.554 -0.109 0.000 2.797 8 T HA 0.380 4.733 4.350 0.004 0.000 0.279 8 T C -1.193 173.499 174.700 -0.014 0.000 0.991 8 T CA -0.447 61.571 62.100 -0.137 0.000 0.979 8 T CB 0.972 69.768 68.868 -0.121 0.000 0.943 8 T HN 0.120 nan 8.240 nan 0.000 0.444 9 W N 2.597 123.777 121.300 -0.200 0.000 2.391 9 W HA 0.568 5.231 4.660 0.004 0.000 0.311 9 W C -0.802 175.316 176.519 -0.668 0.000 1.087 9 W CA -1.193 55.927 57.345 -0.374 0.000 1.209 9 W CB 0.508 29.741 29.460 -0.379 0.000 1.273 9 W HN 0.233 nan 8.180 nan 0.000 0.482 10 V N 5.661 125.384 119.914 -0.318 0.000 2.334 10 V HA 0.279 4.401 4.120 0.004 0.000 0.281 10 V C -0.237 175.642 176.094 -0.358 0.000 1.016 10 V CA -0.932 61.144 62.300 -0.374 0.000 0.832 10 V CB 0.053 31.780 31.823 -0.161 0.000 0.999 10 V HN 0.146 nan 8.190 nan 0.000 0.439 11 F N 2.649 122.627 119.950 0.047 0.000 2.484 11 F HA 0.278 4.809 4.527 0.006 0.000 0.360 11 F C 1.563 177.340 175.800 -0.038 0.000 1.101 11 F CA -0.215 57.792 58.000 0.012 0.000 1.251 11 F CB 0.402 39.413 39.000 0.019 0.000 1.132 11 F HN 0.551 nan 8.300 nan 0.000 0.570 12 E N 0.982 121.230 120.200 0.081 0.000 2.051 12 E HA -0.072 4.280 4.350 0.004 0.000 0.189 12 E C 0.215 176.719 176.600 -0.159 0.000 0.979 12 E CA 0.691 57.029 56.400 -0.104 0.000 0.803 12 E CB -0.019 29.528 29.700 -0.254 0.000 0.761 12 E HN 0.482 nan 8.360 nan 0.000 0.451 13 H N 0.917 120.024 119.070 0.061 0.000 2.525 13 H HA 0.203 4.762 4.556 0.006 0.000 0.339 13 H C -2.180 173.142 175.328 -0.010 0.000 1.109 13 H CA -2.252 53.813 56.048 0.028 0.000 1.352 13 H CB 0.431 30.204 29.762 0.019 0.000 1.461 13 H HN -0.053 nan 8.280 nan 0.000 0.533 14 P HA 0.028 nan 4.420 nan 0.000 0.271 14 P C -0.284 176.814 177.300 -0.338 0.000 1.226 14 P CA 0.155 63.144 63.100 -0.185 0.000 0.765 14 P CB 0.448 32.093 31.700 -0.092 0.000 0.835 15 I N 4.897 125.164 120.570 -0.506 0.000 2.378 15 I HA 0.414 4.587 4.170 0.004 0.000 0.291 15 I C 0.012 175.788 176.117 -0.567 0.000 0.992 15 I CA -0.603 60.458 61.300 -0.399 0.000 1.154 15 I CB 0.435 38.204 38.000 -0.386 0.000 1.315 15 I HN 0.243 nan 8.210 nan 0.000 0.448 16 F N 4.370 124.304 119.950 -0.025 0.000 2.598 16 F HA 0.555 5.084 4.527 0.003 0.000 0.327 16 F C 0.211 175.994 175.800 -0.028 0.000 1.057 16 F CA -1.156 56.833 58.000 -0.018 0.000 0.957 16 F CB 1.569 40.556 39.000 -0.022 0.000 1.278 16 F HN -0.050 nan 8.300 nan 0.000 0.484 17 V N 1.970 121.980 119.914 0.159 0.000 2.348 17 V HA 0.153 4.276 4.120 0.004 0.000 0.270 17 V C 0.023 176.116 176.094 -0.002 0.000 1.037 17 V CA -0.412 61.901 62.300 0.022 0.000 0.872 17 V CB 0.778 32.498 31.823 -0.172 0.000 1.002 17 V HN 0.759 nan 8.190 nan 0.000 0.464 18 N N 2.637 121.344 118.700 0.013 0.000 2.333 18 N HA 0.004 4.746 4.740 0.004 0.000 0.178 18 N C 0.273 175.770 175.510 -0.021 0.000 1.018 18 N CA 0.698 53.743 53.050 -0.009 0.000 0.882 18 N CB 0.223 38.710 38.487 0.000 0.000 0.984 18 N HN 0.741 nan 8.380 nan 0.000 0.434 19 S N -1.299 114.393 115.700 -0.014 0.000 2.565 19 S HA 0.767 5.240 4.470 0.004 0.000 0.274 19 S C -1.705 172.908 174.600 0.021 0.000 1.144 19 S CA -1.109 57.094 58.200 0.005 0.000 0.849 19 S CB 1.662 64.871 63.200 0.014 0.000 1.103 19 S HN 0.118 nan 8.310 nan 0.000 0.455 20 A N 0.472 123.334 122.820 0.070 0.000 2.449 20 A HA 0.990 5.313 4.320 0.004 0.000 0.302 20 A C -0.007 177.643 177.584 0.110 0.000 1.048 20 A CA -0.415 51.676 52.037 0.089 0.000 0.708 20 A CB 1.492 20.651 19.000 0.264 0.000 1.274 20 A HN 1.849 nan 8.150 nan 0.000 0.410 21 G N 0.186 109.050 108.800 0.106 0.000 2.571 21 G HA2 0.764 4.727 3.960 0.004 0.000 0.304 21 G HA3 0.764 4.727 3.960 0.004 0.000 0.304 21 G C -0.640 174.363 174.900 0.172 0.000 1.314 21 G CA -0.032 45.145 45.100 0.128 0.000 0.975 21 G HN 1.499 nan 8.290 nan 0.000 0.485 22 T N -2.134 112.520 114.554 0.167 0.000 2.956 22 T HA 0.814 5.166 4.350 0.004 0.000 0.312 22 T C -0.622 174.139 174.700 0.102 0.000 1.151 22 T CA -0.405 61.784 62.100 0.148 0.000 1.024 22 T CB 1.878 70.870 68.868 0.207 0.000 1.140 22 T HN 1.765 nan 8.240 nan 0.000 0.473 23 A N 1.154 123.984 122.820 0.018 0.000 2.475 23 A HA 1.053 5.376 4.320 0.004 0.000 0.301 23 A C -0.503 176.994 177.584 -0.144 0.000 1.059 23 A CA -0.586 51.463 52.037 0.020 0.000 0.710 23 A CB 1.520 20.595 19.000 0.125 0.000 1.288 23 A HN 1.925 nan 8.150 nan 0.000 0.408 24 A N 0.481 123.206 122.820 -0.160 0.000 2.594 24 A HA 0.892 5.215 4.320 0.004 0.000 0.291 24 A C 0.248 177.817 177.584 -0.025 0.000 1.105 24 A CA -0.079 51.789 52.037 -0.282 0.000 0.694 24 A CB 0.912 19.390 19.000 -0.869 0.000 1.291 24 A HN 2.080 nan 8.150 nan 0.000 0.410 25 G N -0.359 108.408 108.800 -0.055 0.000 2.535 25 G HA2 0.526 4.489 3.960 0.004 0.000 0.282 25 G HA3 0.526 4.489 3.960 0.004 0.000 0.282 25 G C -1.149 173.794 174.900 0.071 0.000 1.350 25 G CA -0.608 44.507 45.100 0.026 0.000 1.039 25 G HN 0.462 nan 8.290 nan 0.000 0.509 26 P HA -0.147 nan 4.420 nan 0.000 0.214 26 P C 1.478 178.828 177.300 0.084 0.000 1.163 26 P CA 1.501 64.654 63.100 0.088 0.000 0.883 26 P CB 0.151 31.897 31.700 0.077 0.000 0.788 27 K N -0.294 120.140 120.400 0.056 0.000 2.152 27 K HA -0.179 4.144 4.320 0.004 0.000 0.206 27 K C 1.989 178.730 176.600 0.235 0.000 1.048 27 K CA 1.492 57.821 56.287 0.069 0.000 0.933 27 K CB -0.062 32.411 32.500 -0.046 0.000 0.721 27 K HN -0.022 nan 8.250 nan 0.000 0.447 28 E N 0.386 120.731 120.200 0.242 0.000 2.051 28 E HA -0.127 4.226 4.350 0.004 0.000 0.189 28 E C 1.664 178.484 176.600 0.366 0.000 0.979 28 E CA 1.003 57.575 56.400 0.286 0.000 0.803 28 E CB -0.048 29.658 29.700 0.010 0.000 0.761 28 E HN 0.195 nan 8.360 nan 0.000 0.451 29 K N 0.758 121.321 120.400 0.271 0.000 2.113 29 K HA -0.209 4.114 4.320 0.004 0.000 0.208 29 K C 0.479 177.175 176.600 0.161 0.000 1.047 29 K CA 1.874 58.315 56.287 0.256 0.000 0.928 29 K CB -0.081 32.521 32.500 0.169 0.000 0.716 29 K HN 0.065 nan 8.250 nan 0.000 0.446 30 D N -0.135 120.345 120.400 0.134 0.000 2.340 30 D HA 0.064 4.707 4.640 0.004 0.000 0.220 30 D C 0.591 176.943 176.300 0.087 0.000 1.039 30 D CA 0.330 54.381 54.000 0.085 0.000 0.866 30 D CB 0.512 41.348 40.800 0.061 0.000 0.913 30 D HN 0.324 nan 8.370 nan 0.000 0.523 31 G N 1.252 110.135 108.800 0.139 0.000 2.621 31 G HA2 0.163 4.126 3.960 0.004 0.000 0.271 31 G HA3 0.163 4.126 3.960 0.004 0.000 0.271 31 G C -1.357 173.556 174.900 0.021 0.000 1.236 31 G CA -0.929 44.247 45.100 0.126 0.000 0.958 31 G HN -0.070 nan 8.290 nan 0.000 0.512 32 P HA -0.004 nan 4.420 nan 0.000 0.239 32 P C 0.928 178.116 177.300 -0.187 0.000 1.184 32 P CA 0.869 63.914 63.100 -0.090 0.000 0.760 32 P CB 0.172 31.820 31.700 -0.087 0.000 0.884 33 L N -2.282 118.796 121.223 -0.241 0.000 2.966 33 L HA 0.317 4.659 4.340 0.004 0.000 0.262 33 L C 2.449 178.872 176.870 -0.745 0.000 1.165 33 L CA 0.275 54.836 54.840 -0.465 0.000 0.978 33 L CB -0.519 41.242 42.059 -0.496 0.000 1.337 33 L HN -0.091 nan 8.230 nan 0.000 0.563 34 G N 1.054 109.634 108.800 -0.367 0.000 2.507 34 G HA2 -0.339 3.623 3.960 0.004 0.000 0.221 34 G HA3 -0.339 3.623 3.960 0.004 0.000 0.221 34 G C 1.642 176.409 174.900 -0.223 0.000 1.119 34 G CA 1.424 46.417 45.100 -0.178 0.000 0.751 34 G HN 0.506 nan 8.290 nan 0.000 0.574 35 S N -0.145 115.417 115.700 -0.230 0.000 2.522 35 S HA 0.203 4.676 4.470 0.004 0.000 0.227 35 S C 1.962 176.457 174.600 -0.175 0.000 0.986 35 S CA 0.369 58.484 58.200 -0.141 0.000 0.929 35 S CB -0.055 63.087 63.200 -0.098 0.000 0.769 35 S HN 0.315 nan 8.310 nan 0.000 0.529 36 L N -0.231 120.776 121.223 -0.360 0.000 2.529 36 L HA 0.378 4.721 4.340 0.004 0.000 0.223 36 L C -0.190 176.579 176.870 -0.169 0.000 1.113 36 L CA -0.238 54.441 54.840 -0.268 0.000 0.861 36 L CB -0.205 41.677 42.059 -0.296 0.000 1.012 36 L HN 0.200 nan 8.230 nan 0.000 0.461 37 F N 0.624 120.581 119.950 0.012 0.000 2.429 37 F HA 0.052 4.581 4.527 0.005 0.000 0.348 37 F C 1.626 177.440 175.800 0.023 0.000 1.109 37 F CA -0.655 57.357 58.000 0.020 0.000 1.232 37 F CB 0.189 39.199 39.000 0.016 0.000 1.157 37 F HN -0.062 nan 8.300 nan 0.000 0.564 38 D N 0.395 120.938 120.400 0.238 0.000 2.144 38 D HA -0.103 4.540 4.640 0.004 0.000 0.200 38 D C 0.689 177.050 176.300 0.101 0.000 0.978 38 D CA 1.505 55.587 54.000 0.137 0.000 0.833 38 D CB 0.226 41.098 40.800 0.121 0.000 0.961 38 D HN 0.206 nan 8.370 nan 0.000 0.470 39 K N 0.336 120.803 120.400 0.112 0.000 2.501 39 K HA 0.331 4.653 4.320 0.004 0.000 0.252 39 K C -1.073 175.546 176.600 0.032 0.000 0.934 39 K CA -0.531 55.774 56.287 0.030 0.000 0.797 39 K CB 2.064 34.586 32.500 0.037 0.000 1.270 39 K HN -0.013 nan 8.250 nan 0.000 0.431 40 T N -0.529 113.971 114.554 -0.089 0.000 2.865 40 T HA 0.679 5.031 4.350 0.004 0.000 0.294 40 T C -1.200 173.341 174.700 -0.263 0.000 1.119 40 T CA -0.646 61.443 62.100 -0.018 0.000 1.007 40 T CB 0.771 69.691 68.868 0.085 0.000 1.225 40 T HN 0.333 nan 8.240 nan 0.000 0.515 41 Y N -0.592 119.737 120.300 0.050 0.000 2.553 41 Y HA 0.461 5.013 4.550 0.003 0.000 0.347 41 Y C 0.512 176.447 175.900 0.059 0.000 1.019 41 Y CA -1.074 57.060 58.100 0.057 0.000 1.032 41 Y CB 2.091 40.591 38.460 0.066 0.000 1.284 41 Y HN 0.677 nan 8.280 nan 0.000 0.466 42 D N 0.150 120.676 120.400 0.209 0.000 2.366 42 D HA 0.010 4.652 4.640 0.004 0.000 0.205 42 D C 0.387 176.781 176.300 0.157 0.000 1.022 42 D CA 0.745 54.831 54.000 0.144 0.000 0.868 42 D CB 0.777 41.638 40.800 0.101 0.000 0.953 42 D HN 0.577 nan 8.370 nan 0.000 0.514 46 C N 2.836 122.174 119.300 0.064 0.000 4.028 46 C HA -0.191 4.271 4.460 0.004 0.000 0.300 46 C C 0.818 175.765 174.990 -0.072 0.000 1.399 46 C CA 0.919 59.734 59.018 -0.338 0.000 2.051 46 C CB -2.394 24.872 27.740 -0.790 0.000 1.318 46 C HN 0.738 nan 8.230 nan 0.000 0.696 47 N N -1.265 117.501 118.700 0.111 0.000 2.725 47 N HA -0.170 4.572 4.740 0.004 0.000 0.249 47 N C -0.083 175.449 175.510 0.037 0.000 1.103 47 N CA 1.695 54.802 53.050 0.094 0.000 0.707 47 N CB -0.229 38.344 38.487 0.145 0.000 1.043 47 N HN 0.824 nan 8.380 nan 0.000 0.553 48 Q N -0.207 119.617 119.800 0.040 0.000 2.399 48 Q HA 0.307 4.649 4.340 0.004 0.000 0.276 48 Q C 1.410 177.414 176.000 0.007 0.000 1.098 48 Q CA -0.617 55.192 55.803 0.009 0.000 0.827 48 Q CB 1.165 29.900 28.738 -0.006 0.000 1.386 48 Q HN 0.334 nan 8.270 nan 0.000 0.443 49 K N -0.856 119.513 120.400 -0.051 0.000 2.155 49 K HA 0.017 4.339 4.320 0.004 0.000 0.203 49 K C 0.802 177.339 176.600 -0.105 0.000 1.052 49 K CA 0.852 57.078 56.287 -0.101 0.000 0.948 49 K CB 0.136 32.574 32.500 -0.103 0.000 0.728 49 K HN 0.464 nan 8.250 nan 0.000 0.448 50 S N -1.425 114.212 115.700 -0.104 0.000 2.618 50 S HA 0.234 4.707 4.470 0.004 0.000 0.277 50 S C 0.069 174.543 174.600 -0.210 0.000 1.138 50 S CA -1.172 56.892 58.200 -0.226 0.000 0.844 50 S CB 0.315 63.410 63.200 -0.175 0.000 1.127 50 S HN 0.361 nan 8.310 nan 0.000 0.474 51 W N 0.855 122.009 121.300 -0.243 0.000 2.338 51 W HA -0.018 4.644 4.660 0.003 0.000 0.304 51 W C 1.090 177.352 176.519 -0.428 0.000 1.212 51 W CA 0.473 57.535 57.345 -0.472 0.000 1.264 51 W CB -0.308 28.891 29.460 -0.435 0.000 1.142 51 W HN 0.660 nan 8.180 nan 0.000 0.512 55 E N 0.497 120.702 120.200 0.010 0.000 2.118 55 E HA -0.252 4.100 4.350 0.004 0.000 0.195 55 E C 2.060 178.684 176.600 0.040 0.000 0.992 55 E CA 1.646 58.088 56.400 0.070 0.000 0.804 55 E CB -0.087 29.647 29.700 0.057 0.000 0.741 55 E HN 0.508 nan 8.360 nan 0.000 0.458 56 R N 0.267 120.777 120.500 0.015 0.000 2.073 56 R HA -0.220 4.122 4.340 0.004 0.000 0.234 56 R C 2.468 178.780 176.300 0.020 0.000 1.134 56 R CA 1.984 58.098 56.100 0.023 0.000 0.952 56 R CB -0.186 30.113 30.300 -0.002 0.000 0.850 56 R HN 0.071 nan 8.270 nan 0.000 0.433 57 Q N 0.147 119.942 119.800 -0.007 0.000 2.181 57 Q HA -0.090 4.252 4.340 0.004 0.000 0.205 57 Q C 0.052 176.072 176.000 0.032 0.000 0.980 57 Q CA 1.123 56.924 55.803 -0.003 0.000 0.862 57 Q CB -0.177 28.526 28.738 -0.058 0.000 0.905 57 Q HN 0.142 nan 8.270 nan 0.000 0.429 61 D N 2.011 122.478 120.400 0.111 0.000 2.092 61 D HA -0.092 4.551 4.640 0.004 0.000 0.193 61 D C 1.820 178.185 176.300 0.108 0.000 0.994 61 D CA 1.803 55.876 54.000 0.121 0.000 0.828 61 D CB 0.002 40.901 40.800 0.165 0.000 0.963 61 D HN 0.212 nan 8.370 nan 0.000 0.450 62 A N 0.907 123.792 122.820 0.108 0.000 1.883 62 A HA -0.171 4.152 4.320 0.004 0.000 0.217 62 A C 2.612 180.254 177.584 0.097 0.000 1.186 62 A CA 1.555 53.657 52.037 0.108 0.000 0.624 62 A CB -0.852 18.217 19.000 0.116 0.000 0.822 62 A HN 0.156 nan 8.150 nan 0.000 0.444 63 V N 0.905 120.875 119.914 0.094 0.000 2.307 63 V HA -0.254 3.869 4.120 0.004 0.000 0.245 63 V C 2.325 178.464 176.094 0.074 0.000 1.045 63 V CA 2.100 64.448 62.300 0.081 0.000 1.024 63 V CB -0.935 30.937 31.823 0.081 0.000 0.651 63 V HN 0.568 nan 8.190 nan 0.000 0.449 64 N N 0.075 118.826 118.700 0.084 0.000 2.120 64 N HA -0.136 4.607 4.740 0.004 0.000 0.188 64 N C 1.872 177.421 175.510 0.066 0.000 1.024 64 N CA 1.533 54.629 53.050 0.077 0.000 0.852 64 N CB -0.494 38.046 38.487 0.089 0.000 1.003 64 N HN 0.407 nan 8.380 nan 0.000 0.424 65 V N 1.454 121.411 119.914 0.072 0.000 2.407 65 V HA -0.141 3.982 4.120 0.004 0.000 0.248 65 V C 2.176 178.307 176.094 0.061 0.000 1.055 65 V CA 1.997 64.337 62.300 0.067 0.000 1.049 65 V CB -0.644 31.226 31.823 0.078 0.000 0.662 65 V HN 0.282 nan 8.190 nan 0.000 0.455 66 A N -0.307 122.550 122.820 0.062 0.000 1.898 66 A HA -0.048 4.274 4.320 0.004 0.000 0.216 66 A C 2.148 179.755 177.584 0.038 0.000 1.181 66 A CA 1.870 53.938 52.037 0.051 0.000 0.620 66 A CB -0.522 18.506 19.000 0.046 0.000 0.819 66 A HN 0.575 nan 8.150 nan 0.000 0.442 67 L N -0.999 120.248 121.223 0.039 0.000 2.093 67 L HA -0.176 4.166 4.340 0.004 0.000 0.208 67 L C 2.901 179.787 176.870 0.027 0.000 1.085 67 L CA 0.996 55.854 54.840 0.030 0.000 0.755 67 L CB -0.510 41.567 42.059 0.029 0.000 0.904 67 L HN 0.391 nan 8.230 nan 0.000 0.435 68 Q N 0.659 120.479 119.800 0.034 0.000 2.050 68 Q HA -0.210 4.132 4.340 0.004 0.000 0.202 68 Q C 2.207 178.221 176.000 0.025 0.000 0.980 68 Q CA 1.583 57.404 55.803 0.030 0.000 0.840 68 Q CB -0.095 28.665 28.738 0.036 0.000 0.898 68 Q HN 0.480 nan 8.270 nan 0.000 0.424 69 K N 0.400 120.817 120.400 0.028 0.000 2.103 69 K HA -0.158 4.164 4.320 0.004 0.000 0.207 69 K C 1.493 178.101 176.600 0.013 0.000 1.048 69 K CA 1.306 57.607 56.287 0.023 0.000 0.930 69 K CB -0.111 32.407 32.500 0.031 0.000 0.716 69 K HN 0.041 nan 8.250 nan 0.000 0.444 70 N N 0.932 119.639 118.700 0.011 0.000 2.276 70 N HA -0.055 4.687 4.740 0.004 0.000 0.212 70 N C -0.601 174.911 175.510 0.002 0.000 1.127 70 N CA -0.004 53.047 53.050 0.002 0.000 0.834 70 N CB -0.162 38.326 38.487 0.001 0.000 1.014 70 N HN 0.074 nan 8.380 nan 0.000 0.491 71 N N -0.564 118.140 118.700 0.006 0.000 2.725 71 N HA -0.195 4.547 4.740 0.004 0.000 0.251 71 N C -1.639 173.874 175.510 0.005 0.000 1.031 71 N CA 0.449 53.502 53.050 0.006 0.000 0.720 71 N CB -1.145 37.343 38.487 0.001 0.000 0.930 71 N HN 0.150 nan 8.380 nan 0.000 0.543 72 L N -0.543 120.685 121.223 0.008 0.000 2.303 72 L HA 0.760 5.102 4.340 0.004 0.000 0.266 72 L C 0.777 177.652 176.870 0.009 0.000 1.011 72 L CA -0.428 54.416 54.840 0.007 0.000 0.818 72 L CB 1.684 43.748 42.059 0.008 0.000 1.326 72 L HN 0.214 nan 8.230 nan 0.000 0.435 73 T N -0.978 113.579 114.554 0.004 0.000 2.916 73 T HA 0.325 4.677 4.350 0.004 0.000 0.292 73 T C 0.840 175.535 174.700 -0.008 0.000 1.064 73 T CA -0.457 61.643 62.100 0.000 0.000 1.011 73 T CB 1.148 70.016 68.868 -0.001 0.000 1.152 73 T HN 0.690 nan 8.240 nan 0.000 0.510 74 K N 1.135 121.520 120.400 -0.024 0.000 2.218 74 K HA -0.131 4.191 4.320 0.004 0.000 0.205 74 K C 0.556 177.139 176.600 -0.028 0.000 1.046 74 K CA 1.806 58.068 56.287 -0.041 0.000 0.933 74 K CB -0.132 32.311 32.500 -0.096 0.000 0.728 74 K HN 0.411 nan 8.250 nan 0.000 0.454 75 D N 1.472 121.859 120.400 -0.021 0.000 2.347 75 D HA -0.060 4.583 4.640 0.004 0.000 0.215 75 D C 0.711 177.008 176.300 -0.005 0.000 0.976 75 D CA 0.690 54.682 54.000 -0.013 0.000 0.884 75 D CB 0.025 40.818 40.800 -0.011 0.000 0.915 75 D HN 0.282 nan 8.370 nan 0.000 0.526 76 D N 0.010 120.408 120.400 -0.003 0.000 2.340 76 D HA 0.022 4.664 4.640 0.004 0.000 0.220 76 D C 0.510 176.814 176.300 0.005 0.000 1.039 76 D CA 0.112 54.112 54.000 0.001 0.000 0.866 76 D CB 1.079 41.880 40.800 0.001 0.000 0.913 76 D HN 0.178 nan 8.370 nan 0.000 0.523 77 I N 1.003 121.577 120.570 0.007 0.000 2.412 77 I HA 0.139 4.311 4.170 0.004 0.000 0.296 77 I C 0.886 177.016 176.117 0.021 0.000 0.987 77 I CA -0.411 60.899 61.300 0.016 0.000 1.180 77 I CB 1.901 39.912 38.000 0.019 0.000 1.340 77 I HN -0.316 nan 8.210 nan 0.000 0.455 78 D N 4.010 124.428 120.400 0.029 0.000 2.323 78 D HA 0.275 4.918 4.640 0.004 0.000 0.218 78 D C 0.359 176.689 176.300 0.051 0.000 0.973 78 D CA 0.989 55.011 54.000 0.036 0.000 0.890 78 D CB 1.034 41.855 40.800 0.035 0.000 1.011 78 D HN 0.284 nan 8.370 nan 0.000 0.499 79 L N 0.735 121.994 121.223 0.059 0.000 2.388 79 L HA 0.420 4.762 4.340 0.004 0.000 0.264 79 L C -1.589 175.339 176.870 0.097 0.000 0.998 79 L CA -1.056 53.830 54.840 0.077 0.000 0.817 79 L CB 3.008 45.107 42.059 0.067 0.000 1.338 79 L HN -0.152 nan 8.230 nan 0.000 0.414 80 L N 4.093 125.406 121.223 0.150 0.000 2.372 80 L HA 0.580 4.923 4.340 0.004 0.000 0.274 80 L C -1.689 175.346 176.870 0.275 0.000 0.988 80 L CA -0.198 54.767 54.840 0.209 0.000 0.833 80 L CB 1.464 43.663 42.059 0.232 0.000 1.236 80 L HN 0.332 nan 8.230 nan 0.000 0.410 81 L N 6.034 127.375 121.223 0.198 0.000 2.318 81 L HA 0.935 5.277 4.340 0.004 0.000 0.277 81 L C -0.040 176.955 176.870 0.208 0.000 1.008 81 L CA -0.067 54.864 54.840 0.150 0.000 0.846 81 L CB 1.202 43.315 42.059 0.090 0.000 1.220 81 L HN 0.783 nan 8.230 nan 0.000 0.423 82 A N 1.736 124.735 122.820 0.299 0.000 2.566 82 A HA 1.036 5.358 4.320 0.004 0.000 0.292 82 A C -0.452 177.302 177.584 0.283 0.000 1.112 82 A CA -0.160 52.056 52.037 0.299 0.000 0.707 82 A CB 2.013 21.211 19.000 0.331 0.000 1.302 82 A HN 0.722 nan 8.150 nan 0.000 0.409 83 G N -0.129 108.816 108.800 0.241 0.000 2.616 83 G HA2 0.607 4.569 3.960 0.004 0.000 0.294 83 G HA3 0.607 4.569 3.960 0.004 0.000 0.294 83 G C -2.016 173.017 174.900 0.221 0.000 1.489 83 G CA 0.003 45.249 45.100 0.243 0.000 0.836 83 G HN 1.182 nan 8.290 nan 0.000 0.527 84 D N -1.010 119.526 120.400 0.226 0.000 2.552 84 D HA 0.476 5.119 4.640 0.004 0.000 0.239 84 D C 1.133 177.579 176.300 0.242 0.000 1.139 84 D CA -0.882 53.231 54.000 0.187 0.000 0.914 84 D CB 1.396 42.275 40.800 0.131 0.000 1.461 84 D HN 0.594 nan 8.370 nan 0.000 0.462 85 L N -1.227 120.120 121.223 0.208 0.000 2.492 85 L HA 0.260 4.602 4.340 0.004 0.000 0.223 85 L C 0.154 177.101 176.870 0.128 0.000 1.132 85 L CA 0.204 55.202 54.840 0.265 0.000 0.850 85 L CB -1.290 40.877 42.059 0.179 0.000 0.966 85 L HN 0.430 nan 8.230 nan 0.000 0.454 86 L N 0.586 121.844 121.223 0.058 0.000 2.380 86 L HA 0.441 4.784 4.340 0.004 0.000 0.273 86 L C 0.103 176.932 176.870 -0.070 0.000 1.138 86 L CA -1.104 53.739 54.840 0.006 0.000 0.832 86 L CB -0.679 41.393 42.059 0.023 0.000 1.124 86 L HN 0.277 nan 8.230 nan 0.000 0.454 87 N N 1.610 120.257 118.700 -0.090 0.000 2.294 87 N HA 0.002 4.745 4.740 0.004 0.000 0.248 87 N C 0.093 175.537 175.510 -0.109 0.000 1.242 87 N CA 0.363 53.327 53.050 -0.144 0.000 0.848 87 N CB -0.067 38.366 38.487 -0.091 0.000 1.084 87 N HN 0.832 nan 8.380 nan 0.000 0.457 88 Q N -0.918 118.791 119.800 -0.151 0.000 2.324 88 Q HA -0.326 4.016 4.340 0.004 0.000 0.200 88 Q C -0.777 175.187 176.000 -0.059 0.000 0.645 88 Q CA 0.852 56.601 55.803 -0.089 0.000 1.377 88 Q CB -1.724 26.994 28.738 -0.032 0.000 1.486 88 Q HN 0.876 nan 8.270 nan 0.000 0.796 89 N N -0.439 118.215 118.700 -0.077 0.000 2.725 89 N HA -0.198 4.545 4.740 0.004 0.000 0.251 89 N C 0.680 176.230 175.510 0.066 0.000 1.031 89 N CA 0.846 53.900 53.050 0.007 0.000 0.720 89 N CB -1.103 37.410 38.487 0.043 0.000 0.930 89 N HN 0.219 nan 8.380 nan 0.000 0.543 90 V N 0.171 120.134 119.914 0.081 0.000 2.252 90 V HA -0.310 3.813 4.120 0.004 0.000 0.249 90 V C 2.357 178.588 176.094 0.230 0.000 1.056 90 V CA 2.671 65.079 62.300 0.181 0.000 1.022 90 V CB -0.608 31.332 31.823 0.194 0.000 0.641 90 V HN 0.518 nan 8.190 nan 0.000 0.445 91 T N 0.473 115.119 114.554 0.155 0.000 2.607 91 T HA -0.274 4.079 4.350 0.004 0.000 0.267 91 T C 2.042 176.807 174.700 0.109 0.000 1.049 91 T CA 2.054 64.235 62.100 0.135 0.000 1.162 91 T CB -0.636 68.293 68.868 0.102 0.000 0.863 91 T HN 0.605 nan 8.240 nan 0.000 0.424 92 A N 2.414 125.296 122.820 0.104 0.000 1.883 92 A HA -0.190 4.132 4.320 0.004 0.000 0.217 92 A C 2.305 179.784 177.584 -0.176 0.000 1.186 92 A CA 1.678 53.750 52.037 0.059 0.000 0.624 92 A CB -0.782 18.392 19.000 0.290 0.000 0.822 92 A HN 0.449 nan 8.150 nan 0.000 0.444 93 N N -1.157 117.492 118.700 -0.085 0.000 2.069 93 N HA -0.192 4.551 4.740 0.004 0.000 0.191 93 N C 1.626 176.918 175.510 -0.364 0.000 1.031 93 N CA 1.885 54.782 53.050 -0.255 0.000 0.852 93 N CB -0.514 37.852 38.487 -0.202 0.000 1.018 93 N HN 0.632 nan 8.380 nan 0.000 0.423 94 Y N 0.968 121.221 120.300 -0.078 0.000 2.263 94 Y HA -0.028 4.525 4.550 0.004 0.000 0.292 94 Y C 2.465 178.330 175.900 -0.058 0.000 1.130 94 Y CA 0.385 58.452 58.100 -0.055 0.000 1.179 94 Y CB -0.493 37.950 38.460 -0.028 0.000 0.998 94 Y HN -0.175 nan 8.280 nan 0.000 0.532 95 V N -0.492 119.449 119.914 0.045 0.000 2.427 95 V HA -0.295 3.828 4.120 0.004 0.000 0.248 95 V C 2.451 178.503 176.094 -0.070 0.000 1.051 95 V CA 1.635 63.955 62.300 0.035 0.000 1.048 95 V CB -1.212 30.624 31.823 0.022 0.000 0.666 95 V HN 0.439 nan 8.190 nan 0.000 0.456 96 A N 0.084 122.718 122.820 -0.309 0.000 1.972 96 A HA -0.244 4.079 4.320 0.004 0.000 0.219 96 A C 2.395 179.838 177.584 -0.235 0.000 1.169 96 A CA 1.880 53.642 52.037 -0.457 0.000 0.635 96 A CB -0.581 17.717 19.000 -1.169 0.000 0.810 96 A HN 0.502 nan 8.150 nan 0.000 0.446 97 R N -1.122 119.283 120.500 -0.159 0.000 2.105 97 R HA -0.246 4.097 4.340 0.004 0.000 0.239 97 R C 2.126 178.441 176.300 0.024 0.000 1.135 97 R CA 2.110 58.177 56.100 -0.055 0.000 0.967 97 R CB -0.424 29.871 30.300 -0.009 0.000 0.861 97 R HN 0.737 nan 8.270 nan 0.000 0.442 98 H N 0.172 119.219 119.070 -0.038 0.000 2.403 98 H HA 0.040 4.602 4.556 0.010 0.000 0.298 98 H C 1.822 177.137 175.328 -0.021 0.000 1.059 98 H CA 1.595 57.634 56.048 -0.014 0.000 1.363 98 H CB -0.126 29.637 29.762 0.001 0.000 1.410 98 H HN 0.182 nan 8.280 nan 0.000 0.528 99 L N -0.321 120.728 121.223 -0.291 0.000 2.217 99 L HA -0.020 4.322 4.340 0.004 0.000 0.211 99 L C 1.170 177.934 176.870 -0.177 0.000 1.107 99 L CA 0.851 55.508 54.840 -0.306 0.000 0.783 99 L CB -0.131 41.825 42.059 -0.171 0.000 0.919 99 L HN 0.197 nan 8.230 nan 0.000 0.442 100 K N 0.159 120.488 120.400 -0.118 0.000 3.088 100 K HA -0.180 4.142 4.320 0.004 0.000 0.273 100 K C -0.315 176.265 176.600 -0.034 0.000 1.111 100 K CA 0.634 56.884 56.287 -0.062 0.000 0.803 100 K CB -1.584 30.884 32.500 -0.053 0.000 1.226 100 K HN 0.282 nan 8.250 nan 0.000 0.485 101 I N 1.059 121.612 120.570 -0.029 0.000 2.385 101 I HA 0.225 4.398 4.170 0.004 0.000 0.294 101 I C -1.760 174.399 176.117 0.069 0.000 0.988 101 I CA -2.554 58.754 61.300 0.014 0.000 1.265 101 I CB 1.093 39.104 38.000 0.018 0.000 1.388 101 I HN -0.122 nan 8.210 nan 0.000 0.480 102 P HA -0.115 nan 4.420 nan 0.000 0.255 102 P C -0.880 176.531 177.300 0.186 0.000 1.161 102 P CA 0.446 63.609 63.100 0.104 0.000 0.768 102 P CB -0.017 31.725 31.700 0.070 0.000 0.746 103 F N 5.165 125.115 119.950 0.000 0.000 2.420 103 F HA 0.459 4.987 4.527 0.002 0.000 0.342 103 F C -0.661 175.142 175.800 0.005 0.000 1.113 103 F CA -1.089 56.913 58.000 0.004 0.000 1.059 103 F CB 0.766 39.764 39.000 -0.004 0.000 1.128 103 F HN 0.085 nan 8.300 nan 0.000 0.475 104 L N 7.588 128.532 121.223 -0.464 0.000 2.366 104 L HA 0.281 4.624 4.340 0.004 0.000 0.266 104 L C -0.061 176.317 176.870 -0.821 0.000 1.010 104 L CA -0.534 54.002 54.840 -0.508 0.000 0.879 104 L CB 1.040 42.980 42.059 -0.199 0.000 1.228 104 L HN 0.719 nan 8.230 nan 0.000 0.439 108 G N 4.212 112.637 108.800 -0.625 0.000 5.084 108 G HA2 0.653 4.616 3.960 0.004 0.000 0.241 108 G HA3 0.653 4.616 3.960 0.004 0.000 0.241 108 G C 0.365 174.922 174.900 -0.572 0.000 0.918 108 G CA 0.397 45.175 45.100 -0.537 0.000 0.754 108 G HN 1.922 nan 8.290 nan 0.000 0.478 109 A N -0.766 121.484 122.820 -0.950 0.000 5.581 109 A HA -0.304 4.019 4.320 0.004 0.000 0.286 109 A C 1.739 179.211 177.584 -0.186 0.000 2.048 109 A CA 1.131 52.916 52.037 -0.421 0.000 0.715 109 A CB -1.408 17.425 19.000 -0.279 0.000 1.192 109 A HN 1.118 nan 8.150 nan 0.000 0.364 110 C N 1.032 120.258 119.300 -0.123 0.000 2.509 110 C HA 0.426 4.889 4.460 0.004 0.000 0.301 110 C C 2.317 177.254 174.990 -0.088 0.000 1.317 110 C CA 0.880 59.850 59.018 -0.080 0.000 1.667 110 C CB -2.119 25.579 27.740 -0.070 0.000 1.717 110 C HN 1.283 nan 8.230 nan 0.000 0.595 111 S N -1.330 114.308 115.700 -0.103 0.000 2.539 111 S HA -0.031 4.441 4.470 0.004 0.000 0.221 111 S C 1.247 175.864 174.600 0.029 0.000 0.987 111 S CA 0.377 58.543 58.200 -0.057 0.000 0.929 111 S CB -0.549 62.581 63.200 -0.118 0.000 0.832 111 S HN 0.463 nan 8.310 nan 0.000 0.492 112 T N 2.324 116.874 114.554 -0.006 0.000 2.759 112 T HA -0.064 4.288 4.350 0.004 0.000 0.269 112 T C 1.279 176.024 174.700 0.075 0.000 1.042 112 T CA 1.358 63.480 62.100 0.037 0.000 1.140 112 T CB -0.600 68.302 68.868 0.057 0.000 0.864 112 T HN 0.575 nan 8.240 nan 0.000 0.455 116 T N -0.292 114.304 114.554 0.069 0.000 2.720 116 T HA -0.097 4.256 4.350 0.004 0.000 0.268 116 T C 1.883 176.659 174.700 0.126 0.000 1.037 116 T CA 1.637 63.797 62.100 0.100 0.000 1.144 116 T CB -0.547 68.401 68.868 0.132 0.000 0.864 116 T HN 0.054 nan 8.240 nan 0.000 0.444 117 V N 1.879 121.890 119.914 0.162 0.000 2.453 117 V HA 0.043 4.165 4.120 0.004 0.000 0.247 117 V C 3.196 179.383 176.094 0.154 0.000 1.048 117 V CA 1.322 63.733 62.300 0.184 0.000 1.049 117 V CB -1.303 30.699 31.823 0.298 0.000 0.672 117 V HN 0.688 nan 8.190 nan 0.000 0.457 118 A N -0.255 122.657 122.820 0.154 0.000 1.873 118 A HA -0.149 4.174 4.320 0.004 0.000 0.215 118 A C 2.445 180.272 177.584 0.405 0.000 1.186 118 A CA 1.934 54.115 52.037 0.240 0.000 0.616 118 A CB -0.699 18.344 19.000 0.072 0.000 0.823 118 A HN 0.359 nan 8.150 nan 0.000 0.442 119 V N -0.337 119.757 119.914 0.301 0.000 2.548 119 V HA -0.027 4.096 4.120 0.004 0.000 0.249 119 V C 2.607 178.799 176.094 0.164 0.000 1.055 119 V CA 2.062 64.552 62.300 0.316 0.000 1.065 119 V CB -0.624 31.313 31.823 0.190 0.000 0.681 119 V HN 0.566 nan 8.190 nan 0.000 0.462 120 A N -0.340 122.551 122.820 0.118 0.000 1.902 120 A HA -0.160 4.162 4.320 0.004 0.000 0.217 120 A C 2.442 180.035 177.584 0.015 0.000 1.181 120 A CA 2.299 54.376 52.037 0.066 0.000 0.623 120 A CB -0.879 18.163 19.000 0.070 0.000 0.818 120 A HN 0.602 nan 8.150 nan 0.000 0.443 121 S N -0.033 115.651 115.700 -0.027 0.000 2.368 121 S HA -0.046 4.427 4.470 0.004 0.000 0.225 121 S C 2.296 176.741 174.600 -0.259 0.000 1.030 121 S CA 1.184 59.212 58.200 -0.287 0.000 0.999 121 S CB -0.468 62.371 63.200 -0.603 0.000 0.844 121 S HN 0.801 nan 8.310 nan 0.000 0.459 122 A N 1.341 124.191 122.820 0.050 0.000 1.933 122 A HA 0.034 4.356 4.320 0.004 0.000 0.218 122 A C 2.070 179.685 177.584 0.053 0.000 1.175 122 A CA 1.055 53.157 52.037 0.108 0.000 0.628 122 A CB -0.637 18.303 19.000 -0.100 0.000 0.814 122 A HN 0.461 nan 8.150 nan 0.000 0.444 123 L N -0.712 120.544 121.223 0.055 0.000 2.217 123 L HA -0.088 4.255 4.340 0.004 0.000 0.211 123 L C 2.312 179.277 176.870 0.159 0.000 1.107 123 L CA 0.581 55.506 54.840 0.141 0.000 0.783 123 L CB -0.324 41.778 42.059 0.072 0.000 0.919 123 L HN 0.234 nan 8.230 nan 0.000 0.442 124 V N -0.388 119.554 119.914 0.047 0.000 2.591 124 V HA -0.221 3.901 4.120 0.004 0.000 0.249 124 V C 2.010 178.096 176.094 -0.014 0.000 1.053 124 V CA 1.816 64.118 62.300 0.004 0.000 1.068 124 V CB -0.204 31.597 31.823 -0.036 0.000 0.689 124 V HN 0.415 nan 8.190 nan 0.000 0.462 125 D N 0.689 121.090 120.400 0.001 0.000 2.194 125 D HA -0.047 4.595 4.640 0.004 0.000 0.204 125 D C 2.086 178.456 176.300 0.117 0.000 0.964 125 D CA 1.229 55.277 54.000 0.080 0.000 0.846 125 D CB -0.147 40.750 40.800 0.163 0.000 0.962 125 D HN 0.352 nan 8.370 nan 0.000 0.490 126 G N -1.284 107.587 108.800 0.118 0.000 2.813 126 G HA2 0.230 4.192 3.960 0.004 0.000 0.209 126 G HA3 0.230 4.192 3.960 0.004 0.000 0.209 126 G C 1.149 175.910 174.900 -0.232 0.000 1.150 126 G CA 0.295 45.452 45.100 0.096 0.000 0.785 126 G HN 0.562 nan 8.290 nan 0.000 0.535 127 G N -0.740 107.949 108.800 -0.185 0.000 2.149 127 G HA2 -0.271 3.691 3.960 0.004 0.000 0.235 127 G HA3 -0.271 3.691 3.960 0.004 0.000 0.235 127 G C 0.570 175.220 174.900 -0.418 0.000 1.018 127 G CA 0.317 45.230 45.100 -0.312 0.000 0.728 127 G HN 0.332 nan 8.290 nan 0.000 0.508 128 F N 0.534 120.461 119.950 -0.037 0.000 2.746 128 F HA 0.620 5.147 4.527 0.001 0.000 0.297 128 F C 1.436 177.222 175.800 -0.023 0.000 1.113 128 F CA 0.723 58.706 58.000 -0.029 0.000 1.367 128 F CB 0.759 39.741 39.000 -0.030 0.000 1.111 128 F HN 0.592 nan 8.300 nan 0.000 0.590 129 A N -0.179 122.703 122.820 0.103 0.000 2.488 129 A HA 0.409 4.731 4.320 0.004 0.000 0.295 129 A C 0.593 178.186 177.584 0.014 0.000 1.045 129 A CA -0.681 51.392 52.037 0.060 0.000 0.703 129 A CB 1.327 20.372 19.000 0.076 0.000 1.271 129 A HN 0.080 nan 8.150 nan 0.000 0.400 130 K N 0.775 121.176 120.400 0.002 0.000 2.076 130 K HA 0.119 4.442 4.320 0.004 0.000 0.204 130 K C 0.630 177.231 176.600 0.002 0.000 1.051 130 K CA 1.038 57.318 56.287 -0.011 0.000 0.949 130 K CB 0.111 32.602 32.500 -0.015 0.000 0.726 130 K HN 0.630 nan 8.250 nan 0.000 0.443 131 R N -0.268 120.239 120.500 0.012 0.000 2.538 131 R HA 0.461 4.804 4.340 0.004 0.000 0.292 131 R C -1.869 174.448 176.300 0.028 0.000 1.008 131 R CA -0.467 55.644 56.100 0.018 0.000 0.896 131 R CB 2.168 32.477 30.300 0.015 0.000 1.187 131 R HN 0.183 nan 8.270 nan 0.000 0.440 132 A N 3.276 126.115 122.820 0.032 0.000 2.374 132 A HA 0.691 5.013 4.320 0.004 0.000 0.317 132 A C -1.771 175.841 177.584 0.048 0.000 1.094 132 A CA -0.608 51.456 52.037 0.044 0.000 0.765 132 A CB 1.561 20.587 19.000 0.044 0.000 1.268 132 A HN 0.489 nan 8.150 nan 0.000 0.438 133 L N 1.753 123.013 121.223 0.063 0.000 2.343 133 L HA 0.762 5.105 4.340 0.004 0.000 0.278 133 L C -0.062 176.863 176.870 0.092 0.000 0.996 133 L CA -0.241 54.638 54.840 0.066 0.000 0.831 133 L CB 1.175 43.271 42.059 0.061 0.000 1.232 133 L HN 0.911 nan 8.230 nan 0.000 0.413 134 A N 4.302 127.176 122.820 0.090 0.000 2.303 134 A HA 0.983 5.305 4.320 0.004 0.000 0.320 134 A C -0.613 177.055 177.584 0.140 0.000 1.192 134 A CA 0.138 52.249 52.037 0.125 0.000 0.821 134 A CB 1.066 20.147 19.000 0.135 0.000 1.188 134 A HN 1.106 nan 8.150 nan 0.000 0.492 135 A N 1.817 124.739 122.820 0.171 0.000 2.566 135 A HA 0.985 5.308 4.320 0.004 0.000 0.292 135 A C -0.372 177.324 177.584 0.186 0.000 1.112 135 A CA -0.455 51.692 52.037 0.184 0.000 0.707 135 A CB 1.530 20.618 19.000 0.148 0.000 1.302 135 A HN 1.233 nan 8.150 nan 0.000 0.409 136 T N 0.271 114.928 114.554 0.172 0.000 2.840 136 T HA 0.767 5.119 4.350 0.004 0.000 0.317 136 T C -0.557 174.203 174.700 0.100 0.000 1.401 136 T CA -0.149 62.033 62.100 0.135 0.000 1.028 136 T CB 1.489 70.425 68.868 0.113 0.000 1.317 136 T HN 1.777 nan 8.240 nan 0.000 0.495 137 S N -0.098 115.653 115.700 0.085 0.000 2.625 137 S HA 0.922 5.395 4.470 0.004 0.000 0.271 137 S C -1.166 173.466 174.600 0.053 0.000 1.161 137 S CA -0.867 57.369 58.200 0.060 0.000 0.820 137 S CB 2.132 65.377 63.200 0.074 0.000 1.137 137 S HN 0.984 nan 8.310 nan 0.000 0.470 138 S N 0.027 115.749 115.700 0.036 0.000 2.542 138 S HA 0.537 5.010 4.470 0.004 0.000 0.276 138 S C -2.313 172.312 174.600 0.042 0.000 1.148 138 S CA -0.549 57.673 58.200 0.036 0.000 0.886 138 S CB 1.320 64.520 63.200 0.000 0.000 1.109 138 S HN 0.922 nan 8.310 nan 0.000 0.458 139 H N 3.046 122.084 119.070 -0.053 0.000 2.782 139 H HA 0.379 4.937 4.556 0.004 0.000 0.347 139 H C 0.682 175.923 175.328 -0.145 0.000 1.038 139 H CA -0.340 55.648 56.048 -0.100 0.000 1.255 139 H CB 1.751 31.456 29.762 -0.095 0.000 1.623 139 H HN 0.789 nan 8.280 nan 0.000 0.525 140 N N 3.111 121.648 118.700 -0.272 0.000 2.091 140 N HA -0.195 4.547 4.740 0.004 0.000 0.193 140 N C 1.724 177.147 175.510 -0.145 0.000 1.021 140 N CA 2.373 55.312 53.050 -0.186 0.000 0.862 140 N CB 0.184 38.511 38.487 -0.266 0.000 1.018 140 N HN 0.622 nan 8.380 nan 0.000 0.429 141 A N -0.633 122.104 122.820 -0.139 0.000 1.854 141 A HA -0.112 4.211 4.320 0.004 0.000 0.214 141 A C 2.319 179.758 177.584 -0.243 0.000 1.192 141 A CA 2.226 53.982 52.037 -0.470 0.000 0.611 141 A CB -1.519 16.555 19.000 -1.544 0.000 0.832 141 A HN 0.567 nan 8.150 nan 0.000 0.442 142 T N -1.780 112.692 114.554 -0.136 0.000 2.897 142 T HA 0.035 4.387 4.350 0.004 0.000 0.271 142 T C 1.803 176.494 174.700 -0.015 0.000 1.084 142 T CA 1.588 63.661 62.100 -0.044 0.000 1.123 142 T CB -0.501 68.356 68.868 -0.018 0.000 0.865 142 T HN 0.558 nan 8.240 nan 0.000 0.496 143 A N 1.491 124.302 122.820 -0.015 0.000 1.930 143 A HA -0.023 4.299 4.320 0.004 0.000 0.217 143 A C 2.300 179.873 177.584 -0.018 0.000 1.175 143 A CA 1.595 53.627 52.037 -0.009 0.000 0.627 143 A CB -0.735 18.258 19.000 -0.012 0.000 0.815 143 A HN 0.619 nan 8.150 nan 0.000 0.443 144 E N -0.325 119.856 120.200 -0.032 0.000 2.077 144 E HA -0.129 4.224 4.350 0.004 0.000 0.193 144 E C 0.831 177.427 176.600 -0.007 0.000 0.989 144 E CA 0.464 56.852 56.400 -0.020 0.000 0.800 144 E CB 0.061 29.745 29.700 -0.026 0.000 0.746 144 E HN 0.382 nan 8.360 nan 0.000 0.452 159 D N -0.073 120.351 120.400 0.040 0.000 2.370 159 D HA 0.160 4.803 4.640 0.004 0.000 0.230 159 D C 0.644 176.984 176.300 0.066 0.000 1.143 159 D CA 0.699 54.756 54.000 0.095 0.000 0.834 159 D CB 0.669 41.512 40.800 0.072 0.000 0.944 159 D HN 0.346 nan 8.370 nan 0.000 0.504 160 T N -1.471 113.097 114.554 0.024 0.000 2.955 160 T HA 0.308 4.661 4.350 0.004 0.000 0.251 160 T C 0.842 175.554 174.700 0.019 0.000 1.002 160 T CA 0.046 62.163 62.100 0.030 0.000 0.970 160 T CB 0.403 69.289 68.868 0.031 0.000 1.091 160 T HN 0.097 nan 8.240 nan 0.000 0.495 161 A N 0.997 123.782 122.820 -0.057 0.000 2.409 161 A HA 0.578 4.901 4.320 0.004 0.000 0.246 161 A C 0.594 178.149 177.584 -0.049 0.000 1.099 161 A CA 0.155 52.120 52.037 -0.119 0.000 0.789 161 A CB 0.109 18.850 19.000 -0.431 0.000 1.053 161 A HN 0.398 nan 8.150 nan 0.000 0.503 162 T N -1.161 113.379 114.554 -0.025 0.000 2.831 162 T HA 0.654 5.007 4.350 0.004 0.000 0.287 162 T C -0.713 174.045 174.700 0.096 0.000 1.070 162 T CA 0.097 62.243 62.100 0.078 0.000 1.010 162 T CB 1.152 70.054 68.868 0.058 0.000 1.264 162 T HN 1.637 nan 8.240 nan 0.000 0.532 163 S N 1.173 116.959 115.700 0.143 0.000 2.707 163 S HA 0.509 4.981 4.470 0.004 0.000 0.303 163 S C -0.364 174.302 174.600 0.109 0.000 1.132 163 S CA -0.719 57.553 58.200 0.120 0.000 1.046 163 S CB 0.943 64.215 63.200 0.120 0.000 1.004 163 S HN 0.762 nan 8.310 nan 0.000 0.483 164 T N 3.283 117.867 114.554 0.049 0.000 2.908 164 T HA 0.202 4.554 4.350 0.004 0.000 0.301 164 T C 0.449 175.174 174.700 0.042 0.000 1.019 164 T CA -0.080 62.036 62.100 0.028 0.000 1.152 164 T CB 0.265 69.128 68.868 -0.009 0.000 0.966 164 T HN 0.607 nan 8.240 nan 0.000 0.540 165 V N 3.977 123.912 119.914 0.035 0.000 2.649 165 V HA 0.209 4.331 4.120 0.004 0.000 0.292 165 V C 0.825 176.877 176.094 -0.071 0.000 1.055 165 V CA -0.309 62.005 62.300 0.024 0.000 1.023 165 V CB 1.473 33.255 31.823 -0.068 0.000 0.992 165 V HN 0.952 nan 8.190 nan 0.000 0.480 166 T N 4.206 118.690 114.554 -0.116 0.000 2.781 166 T HA 0.693 5.046 4.350 0.004 0.000 0.305 166 T C 0.325 174.913 174.700 -0.188 0.000 1.001 166 T CA 0.212 62.174 62.100 -0.229 0.000 0.950 166 T CB 0.735 69.374 68.868 -0.382 0.000 0.955 166 T HN 1.182 nan 8.240 nan 0.000 0.471 167 G N 1.311 110.025 108.800 -0.143 0.000 2.321 167 G HA2 0.557 4.520 3.960 0.004 0.000 0.296 167 G HA3 0.557 4.520 3.960 0.004 0.000 0.296 167 G C -1.571 173.282 174.900 -0.079 0.000 1.287 167 G CA -0.574 44.437 45.100 -0.149 0.000 0.846 167 G HN 0.644 nan 8.290 nan 0.000 0.508 168 S N -1.738 113.921 115.700 -0.067 0.000 2.535 168 S HA 0.784 5.257 4.470 0.004 0.000 0.272 168 S C -0.426 174.200 174.600 0.043 0.000 1.149 168 S CA 0.412 58.615 58.200 0.005 0.000 0.888 168 S CB 1.443 64.671 63.200 0.047 0.000 1.110 168 S HN 2.106 nan 8.310 nan 0.000 0.463 169 G N 1.281 110.149 108.800 0.113 0.000 2.617 169 G HA2 0.819 4.782 3.960 0.004 0.000 0.306 169 G HA3 0.819 4.782 3.960 0.004 0.000 0.306 169 G C -0.985 174.138 174.900 0.373 0.000 1.360 169 G CA -0.210 45.064 45.100 0.291 0.000 0.983 169 G HN 1.124 nan 8.290 nan 0.000 0.496 170 A N 0.660 123.635 122.820 0.259 0.000 2.475 170 A HA 0.884 5.207 4.320 0.004 0.000 0.301 170 A C -1.250 176.268 177.584 -0.109 0.000 1.059 170 A CA -0.811 51.286 52.037 0.100 0.000 0.710 170 A CB 2.233 21.291 19.000 0.096 0.000 1.288 170 A HN 1.819 nan 8.150 nan 0.000 0.408 171 V N 1.630 121.453 119.914 -0.151 0.000 3.007 171 V HA 0.732 4.855 4.120 0.004 0.000 0.311 171 V C -1.279 174.794 176.094 -0.035 0.000 1.120 171 V CA -0.491 61.705 62.300 -0.174 0.000 0.980 171 V CB 2.276 33.877 31.823 -0.370 0.000 1.033 171 V HN 0.882 nan 8.190 nan 0.000 0.429 172 V N 6.612 126.520 119.914 -0.011 0.000 2.417 172 V HA 0.581 4.703 4.120 0.004 0.000 0.291 172 V C -0.246 175.863 176.094 0.025 0.000 1.024 172 V CA -0.353 61.955 62.300 0.015 0.000 0.861 172 V CB 1.489 33.320 31.823 0.015 0.000 0.985 172 V HN 0.682 nan 8.190 nan 0.000 0.436 173 I N 4.498 125.088 120.570 0.033 0.000 2.509 173 I HA 0.787 4.960 4.170 0.004 0.000 0.293 173 I C -0.044 176.092 176.117 0.032 0.000 1.020 173 I CA -0.081 61.241 61.300 0.036 0.000 1.088 173 I CB 2.219 40.234 38.000 0.024 0.000 1.267 173 I HN 0.812 nan 8.210 nan 0.000 0.430 174 S N 3.346 119.077 115.700 0.052 0.000 2.655 174 S HA 0.257 4.730 4.470 0.004 0.000 0.266 174 S C -0.446 174.224 174.600 0.117 0.000 1.149 174 S CA -0.801 57.431 58.200 0.053 0.000 0.818 174 S CB 1.704 64.932 63.200 0.046 0.000 1.130 174 S HN 0.630 nan 8.310 nan 0.000 0.476 175 Q N 0.299 120.160 119.800 0.102 0.000 2.403 175 Q HA 0.198 4.541 4.340 0.004 0.000 0.203 175 Q C -0.280 175.866 176.000 0.242 0.000 0.932 175 Q CA 0.373 56.283 55.803 0.177 0.000 0.945 175 Q CB 0.179 28.955 28.738 0.063 0.000 1.045 175 Q HN 0.681 nan 8.270 nan 0.000 0.511 176 T N 3.151 117.785 114.554 0.133 0.000 2.794 176 T HA 0.185 4.537 4.350 0.004 0.000 0.296 176 T C -2.415 172.153 174.700 -0.219 0.000 0.949 176 T CA -1.301 60.792 62.100 -0.011 0.000 1.101 176 T CB 0.900 69.748 68.868 -0.033 0.000 0.905 176 T HN -0.029 nan 8.240 nan 0.000 0.516 177 P HA 0.195 nan 4.420 nan 0.000 0.263 177 P C 0.114 176.931 177.300 -0.805 0.000 1.168 177 P CA 0.415 62.764 63.100 -1.253 0.000 0.759 177 P CB 0.417 31.724 31.700 -0.656 0.000 0.782 178 G N 1.734 109.996 108.800 -0.897 0.000 2.788 178 G HA2 0.265 4.228 3.960 0.004 0.000 0.293 178 G HA3 0.265 4.228 3.960 0.004 0.000 0.293 178 G C -0.153 174.678 174.900 -0.115 0.000 1.392 178 G CA -0.457 44.477 45.100 -0.276 0.000 0.810 178 G HN 0.227 nan 8.290 nan 0.000 0.508 179 D N -0.809 119.562 120.400 -0.048 0.000 2.123 179 D HA 0.063 4.706 4.640 0.004 0.000 0.200 179 D C 0.853 177.177 176.300 0.039 0.000 0.976 179 D CA 0.940 54.932 54.000 -0.013 0.000 0.831 179 D CB 0.126 40.903 40.800 -0.037 0.000 0.974 179 D HN 0.248 nan 8.370 nan 0.000 0.469 180 I N 0.468 121.043 120.570 0.009 0.000 2.437 180 I HA 0.237 4.410 4.170 0.004 0.000 0.298 180 I C -0.087 176.136 176.117 0.175 0.000 0.984 180 I CA -0.571 60.741 61.300 0.019 0.000 1.214 180 I CB 1.697 39.531 38.000 -0.277 0.000 1.365 180 I HN -0.195 nan 8.210 nan 0.000 0.469 181 Q N 5.911 125.811 119.800 0.166 0.000 2.353 181 Q HA 0.577 4.919 4.340 0.004 0.000 0.268 181 Q C -1.452 174.566 176.000 0.030 0.000 1.045 181 Q CA -0.717 55.103 55.803 0.029 0.000 0.811 181 Q CB 1.995 30.695 28.738 -0.064 0.000 1.305 181 Q HN 0.583 nan 8.270 nan 0.000 0.447 182 I N 3.678 124.209 120.570 -0.065 0.000 2.297 182 I HA 0.152 4.324 4.170 0.004 0.000 0.291 182 I C 1.126 177.275 176.117 0.053 0.000 1.033 182 I CA -0.129 61.133 61.300 -0.063 0.000 1.253 182 I CB 1.411 39.325 38.000 -0.142 0.000 1.396 182 I HN 0.833 nan 8.210 nan 0.000 0.476 183 T N 0.306 114.942 114.554 0.137 0.000 3.023 183 T HA 0.181 4.533 4.350 0.004 0.000 0.249 183 T C 0.584 175.428 174.700 0.239 0.000 1.050 183 T CA 0.274 62.495 62.100 0.201 0.000 1.088 183 T CB 0.229 69.152 68.868 0.092 0.000 0.946 183 T HN 0.604 nan 8.240 nan 0.000 0.480 184 S N -0.237 115.597 115.700 0.223 0.000 2.587 184 S HA 0.797 5.269 4.470 0.004 0.000 0.269 184 S C -1.580 173.109 174.600 0.148 0.000 1.154 184 S CA -0.602 57.608 58.200 0.017 0.000 0.824 184 S CB 1.444 64.649 63.200 0.009 0.000 1.118 184 S HN 1.081 nan 8.310 nan 0.000 0.462 185 A N 0.601 123.442 122.820 0.034 0.000 2.549 185 A HA 0.838 5.160 4.320 0.004 0.000 0.297 185 A C -0.776 176.756 177.584 -0.087 0.000 1.061 185 A CA -0.730 51.348 52.037 0.070 0.000 0.690 185 A CB 1.765 20.870 19.000 0.174 0.000 1.287 185 A HN 0.899 nan 8.150 nan 0.000 0.402 186 T N 1.570 116.101 114.554 -0.038 0.000 2.809 186 T HA 0.497 4.850 4.350 0.004 0.000 0.284 186 T C -0.517 174.075 174.700 -0.180 0.000 0.992 186 T CA -0.277 61.765 62.100 -0.097 0.000 0.957 186 T CB 1.130 70.079 68.868 0.135 0.000 0.942 186 T HN 0.554 nan 8.240 nan 0.000 0.439 187 V N 3.486 123.184 119.914 -0.361 0.000 2.461 187 V HA 0.577 4.700 4.120 0.004 0.000 0.275 187 V C 1.099 177.182 176.094 -0.019 0.000 1.047 187 V CA -0.425 61.733 62.300 -0.236 0.000 0.955 187 V CB 1.218 32.768 31.823 -0.454 0.000 0.988 187 V HN 0.994 nan 8.190 nan 0.000 0.471 188 G N 4.216 113.125 108.800 0.182 0.000 2.528 188 G HA2 0.601 4.564 3.960 0.004 0.000 0.289 188 G HA3 0.601 4.564 3.960 0.004 0.000 0.289 188 G C -0.489 174.396 174.900 -0.026 0.000 1.192 188 G CA -0.735 44.346 45.100 -0.031 0.000 0.921 188 G HN 0.812 nan 8.290 nan 0.000 0.512 189 K N -1.017 119.343 120.400 -0.067 0.000 2.281 189 K HA 0.661 4.984 4.320 0.004 0.000 0.242 189 K C -0.791 175.763 176.600 -0.076 0.000 0.971 189 K CA -0.918 55.340 56.287 -0.047 0.000 0.834 189 K CB 2.124 34.604 32.500 -0.034 0.000 1.181 189 K HN 0.183 nan 8.250 nan 0.000 0.435 190 V N 1.564 121.443 119.914 -0.059 0.000 2.585 190 V HA 0.073 4.196 4.120 0.004 0.000 0.296 190 V C 0.029 176.087 176.094 -0.060 0.000 1.035 190 V CA 0.004 62.263 62.300 -0.067 0.000 1.084 190 V CB 0.977 32.772 31.823 -0.047 0.000 0.953 190 V HN 0.824 nan 8.190 nan 0.000 0.483 191 S N 2.954 118.612 115.700 -0.070 0.000 2.513 191 S HA 0.569 5.042 4.470 0.004 0.000 0.299 191 S C -1.117 173.452 174.600 -0.051 0.000 1.087 191 S CA -0.628 57.537 58.200 -0.058 0.000 1.012 191 S CB 1.354 64.513 63.200 -0.068 0.000 1.044 191 S HN 0.887 nan 8.310 nan 0.000 0.485 192 D N 4.107 124.484 120.400 -0.039 0.000 2.319 192 D HA 0.219 4.861 4.640 0.004 0.000 0.237 192 D C 0.401 176.685 176.300 -0.027 0.000 1.353 192 D CA -0.285 53.695 54.000 -0.034 0.000 0.992 192 D CB 0.737 41.519 40.800 -0.029 0.000 1.368 192 D HN 0.522 nan 8.370 nan 0.000 0.564 193 L N 1.815 123.022 121.223 -0.027 0.000 2.492 193 L HA 0.267 4.609 4.340 0.004 0.000 0.223 193 L C 1.624 178.484 176.870 -0.016 0.000 1.132 193 L CA 0.925 55.753 54.840 -0.020 0.000 0.850 193 L CB 0.158 42.205 42.059 -0.020 0.000 0.966 193 L HN 0.689 nan 8.230 nan 0.000 0.454 194 G N 0.002 108.791 108.800 -0.018 0.000 2.198 194 G HA2 -0.170 3.792 3.960 0.004 0.000 0.156 194 G HA3 -0.170 3.792 3.960 0.004 0.000 0.156 194 G C 0.007 174.898 174.900 -0.015 0.000 1.012 194 G CA -0.697 44.394 45.100 -0.015 0.000 0.692 194 G HN 0.080 nan 8.290 nan 0.000 0.492 195 I N 1.266 121.825 120.570 -0.018 0.000 2.752 195 I HA 0.405 4.577 4.170 0.004 0.000 0.287 195 I C 1.606 177.712 176.117 -0.019 0.000 1.188 195 I CA 1.775 63.065 61.300 -0.017 0.000 1.427 195 I CB 1.535 39.521 38.000 -0.022 0.000 1.365 195 I HN 0.130 nan 8.210 nan 0.000 0.585 196 T N 1.837 116.383 114.554 -0.013 0.000 2.966 196 T HA 0.063 4.416 4.350 0.004 0.000 0.254 196 T C 0.265 174.957 174.700 -0.012 0.000 0.961 196 T CA -0.207 61.885 62.100 -0.014 0.000 0.915 196 T CB -0.139 68.726 68.868 -0.005 0.000 1.186 196 T HN 0.649 nan 8.240 nan 0.000 0.505 197 D N 3.805 124.208 120.400 0.004 0.000 2.349 197 D HA 0.125 4.768 4.640 0.004 0.000 0.266 197 D C -1.328 174.961 176.300 -0.018 0.000 1.293 197 D CA -1.914 52.105 54.000 0.032 0.000 0.926 197 D CB 1.456 42.296 40.800 0.066 0.000 1.090 197 D HN 0.197 nan 8.370 nan 0.000 0.502 198 P HA -0.030 nan 4.420 nan 0.000 0.251 198 P C 0.066 177.036 177.300 -0.550 0.000 1.251 198 P CA 0.388 63.295 63.100 -0.322 0.000 0.763 198 P CB -0.192 31.259 31.700 -0.416 0.000 1.067 199 F N -1.111 118.811 119.950 -0.047 0.000 2.706 199 F HA 0.311 4.840 4.527 0.005 0.000 0.313 199 F C 0.941 176.705 175.800 -0.059 0.000 1.096 199 F CA -0.396 57.566 58.000 -0.064 0.000 1.219 199 F CB 0.492 39.446 39.000 -0.076 0.000 1.051 199 F HN -0.117 nan 8.300 nan 0.000 0.568 203 S N 1.137 116.829 115.700 -0.014 0.000 2.453 203 S HA 0.544 5.017 4.470 0.004 0.000 0.231 203 S C 1.487 176.071 174.600 -0.027 0.000 1.005 203 S CA 1.259 59.449 58.200 -0.018 0.000 0.949 203 S CB -0.112 63.083 63.200 -0.008 0.000 0.774 203 S HN 1.302 nan 8.310 nan 0.000 0.510 207 P HA -0.108 nan 4.420 nan 0.000 0.216 207 P C 1.753 179.010 177.300 -0.072 0.000 1.153 207 P CA 2.672 65.739 63.100 -0.055 0.000 0.858 207 P CB -0.084 31.589 31.700 -0.046 0.000 0.789 208 A N -0.088 122.679 122.820 -0.088 0.000 1.883 208 A HA -0.152 4.171 4.320 0.004 0.000 0.217 208 A C 2.345 179.850 177.584 -0.132 0.000 1.186 208 A CA 2.289 54.257 52.037 -0.115 0.000 0.624 208 A CB -1.636 17.281 19.000 -0.138 0.000 0.822 208 A HN 0.207 nan 8.150 nan 0.000 0.444 209 A N -0.234 122.508 122.820 -0.130 0.000 1.902 209 A HA 0.176 4.499 4.320 0.004 0.000 0.217 209 A C 2.521 180.026 177.584 -0.132 0.000 1.181 209 A CA 2.108 54.057 52.037 -0.145 0.000 0.623 209 A CB -1.052 17.873 19.000 -0.125 0.000 0.818 209 A HN 1.085 nan 8.150 nan 0.000 0.443 210 A N -0.049 122.711 122.820 -0.099 0.000 1.902 210 A HA -0.200 4.122 4.320 0.004 0.000 0.217 210 A C 1.832 179.362 177.584 -0.089 0.000 1.181 210 A CA 2.227 54.216 52.037 -0.079 0.000 0.623 210 A CB -0.720 18.252 19.000 -0.046 0.000 0.818 210 A HN 0.570 nan 8.150 nan 0.000 0.443 211 D N -1.027 119.321 120.400 -0.085 0.000 2.084 211 D HA -0.124 4.518 4.640 0.004 0.000 0.194 211 D C 1.963 178.201 176.300 -0.105 0.000 0.990 211 D CA 2.121 56.072 54.000 -0.082 0.000 0.826 211 D CB -0.289 40.467 40.800 -0.073 0.000 0.971 211 D HN 0.317 nan 8.370 nan 0.000 0.453 212 T N -0.097 114.387 114.554 -0.115 0.000 2.720 212 T HA -0.107 4.246 4.350 0.004 0.000 0.268 212 T C 2.064 176.705 174.700 -0.099 0.000 1.037 212 T CA 1.122 63.160 62.100 -0.103 0.000 1.144 212 T CB -0.295 68.496 68.868 -0.129 0.000 0.864 212 T HN 0.195 nan 8.240 nan 0.000 0.444 213 I N 0.603 121.075 120.570 -0.163 0.000 2.252 213 I HA -0.143 4.030 4.170 0.004 0.000 0.245 213 I C 2.587 178.377 176.117 -0.544 0.000 1.102 213 I CA 1.228 62.357 61.300 -0.284 0.000 1.385 213 I CB -0.263 37.565 38.000 -0.286 0.000 1.064 213 I HN 0.166 nan 8.210 nan 0.000 0.414 214 K N 0.576 120.761 120.400 -0.359 0.000 2.025 214 K HA -0.267 4.055 4.320 0.004 0.000 0.207 214 K C 2.264 178.658 176.600 -0.342 0.000 1.049 214 K CA 1.555 57.593 56.287 -0.415 0.000 0.933 214 K CB -0.033 32.344 32.500 -0.206 0.000 0.714 214 K HN 0.049 nan 8.250 nan 0.000 0.438 215 Q N 0.170 119.854 119.800 -0.193 0.000 2.170 215 Q HA -0.194 4.149 4.340 0.004 0.000 0.203 215 Q C 1.883 177.812 176.000 -0.118 0.000 0.976 215 Q CA 1.591 57.321 55.803 -0.122 0.000 0.858 215 Q CB -0.294 28.397 28.738 -0.077 0.000 0.907 215 Q HN 0.480 nan 8.270 nan 0.000 0.433 216 H N -0.871 118.047 119.070 -0.254 0.000 2.326 216 H HA -0.101 4.458 4.556 0.004 0.000 0.301 216 H C 1.649 176.867 175.328 -0.182 0.000 1.081 216 H CA 1.619 57.502 56.048 -0.276 0.000 1.334 216 H CB -0.355 29.151 29.762 -0.426 0.000 1.385 216 H HN 0.402 nan 8.280 nan 0.000 0.504 217 F N 1.318 121.151 119.950 -0.196 0.000 2.095 217 F HA -0.208 4.322 4.527 0.005 0.000 0.298 217 F C 2.793 178.487 175.800 -0.176 0.000 1.104 217 F CA 1.047 58.930 58.000 -0.196 0.000 1.232 217 F CB 0.050 38.877 39.000 -0.289 0.000 0.987 217 F HN 0.161 nan 8.300 nan 0.000 0.475 218 K N 0.052 120.451 120.400 -0.002 0.000 2.057 218 K HA -0.175 4.147 4.320 0.004 0.000 0.207 218 K C 1.434 178.022 176.600 -0.019 0.000 1.049 218 K CA 1.642 57.944 56.287 0.025 0.000 0.931 218 K CB -0.293 32.215 32.500 0.012 0.000 0.714 218 K HN 0.136 nan 8.250 nan 0.000 0.440 219 D N 0.885 121.235 120.400 -0.083 0.000 2.144 219 D HA -0.110 4.533 4.640 0.004 0.000 0.199 219 D C 1.462 177.691 176.300 -0.118 0.000 0.984 219 D CA 1.122 55.059 54.000 -0.104 0.000 0.834 219 D CB 0.063 40.777 40.800 -0.143 0.000 0.955 219 D HN 0.160 nan 8.370 nan 0.000 0.465 220 L N -0.040 121.083 121.223 -0.167 0.000 2.667 220 L HA 0.176 4.518 4.340 0.004 0.000 0.232 220 L C 0.332 177.164 176.870 -0.063 0.000 1.138 220 L CA -0.183 54.572 54.840 -0.142 0.000 0.921 220 L CB -0.414 41.504 42.059 -0.235 0.000 1.180 220 L HN 0.062 nan 8.230 nan 0.000 0.487 221 N N 1.715 120.402 118.700 -0.021 0.000 2.714 221 N HA -0.203 4.540 4.740 0.004 0.000 0.253 221 N C -0.045 175.473 175.510 0.014 0.000 1.024 221 N CA 0.178 53.237 53.050 0.015 0.000 0.726 221 N CB -0.038 38.447 38.487 -0.003 0.000 0.908 221 N HN 0.444 nan 8.380 nan 0.000 0.542 222 R N -0.541 119.987 120.500 0.047 0.000 2.939 222 R HA 0.624 4.966 4.340 0.004 0.000 0.254 222 R C 0.095 176.317 176.300 -0.130 0.000 1.123 222 R CA -0.088 56.024 56.100 0.019 0.000 1.020 222 R CB 1.779 32.156 30.300 0.129 0.000 1.206 222 R HN 0.338 nan 8.270 nan 0.000 0.491 223 T N -3.471 110.889 114.554 -0.323 0.000 2.669 223 T HA 0.446 4.798 4.350 0.004 0.000 0.283 223 T C 0.750 175.044 174.700 -0.676 0.000 1.019 223 T CA -0.291 61.371 62.100 -0.731 0.000 1.039 223 T CB 1.281 69.978 68.868 -0.284 0.000 1.374 223 T HN 0.480 nan 8.240 nan 0.000 0.523 224 A N 0.080 122.620 122.820 -0.467 0.000 2.067 224 A HA 0.020 4.342 4.320 0.004 0.000 0.219 224 A C 1.744 179.398 177.584 0.118 0.000 1.158 224 A CA 1.441 53.499 52.037 0.036 0.000 0.661 224 A CB -1.085 17.992 19.000 0.128 0.000 0.801 224 A HN 0.852 nan 8.150 nan 0.000 0.452 225 D N 0.332 120.733 120.400 0.003 0.000 2.310 225 D HA -0.097 4.546 4.640 0.004 0.000 0.212 225 D C 0.400 176.695 176.300 -0.008 0.000 0.965 225 D CA 0.866 54.872 54.000 0.010 0.000 0.879 225 D CB -0.196 40.589 40.800 -0.025 0.000 0.921 225 D HN 0.460 nan 8.370 nan 0.000 0.510 226 D N -0.432 119.943 120.400 -0.042 0.000 2.349 226 D HA -0.015 4.627 4.640 0.004 0.000 0.224 226 D C -0.107 175.905 176.300 -0.480 0.000 1.029 226 D CA 0.412 54.269 54.000 -0.239 0.000 0.879 226 D CB 0.371 40.986 40.800 -0.308 0.000 0.906 226 D HN 0.276 nan 8.370 nan 0.000 0.528 227 Y N -0.035 120.325 120.300 0.100 0.000 2.499 227 Y HA 0.198 4.750 4.550 0.004 0.000 0.347 227 Y C 0.973 176.945 175.900 0.119 0.000 0.987 227 Y CA -1.054 57.131 58.100 0.142 0.000 1.044 227 Y CB 1.574 40.169 38.460 0.225 0.000 1.245 227 Y HN -0.319 nan 8.280 nan 0.000 0.461 228 D N 1.221 121.770 120.400 0.248 0.000 2.346 228 D HA 0.103 4.745 4.640 0.004 0.000 0.206 228 D C -0.504 175.905 176.300 0.182 0.000 1.001 228 D CA 0.903 55.005 54.000 0.169 0.000 0.871 228 D CB 0.867 41.740 40.800 0.123 0.000 0.943 228 D HN 0.295 nan 8.370 nan 0.000 0.518 229 L N 0.141 121.511 121.223 0.246 0.000 2.592 229 L HA 0.326 4.669 4.340 0.004 0.000 0.258 229 L C -2.137 174.853 176.870 0.199 0.000 0.926 229 L CA -0.607 54.342 54.840 0.182 0.000 0.885 229 L CB 1.965 44.094 42.059 0.118 0.000 1.380 229 L HN -0.324 nan 8.230 nan 0.000 0.415 230 I N 5.453 126.103 120.570 0.134 0.000 2.371 230 I HA 0.437 4.609 4.170 0.004 0.000 0.282 230 I C -0.744 175.344 176.117 -0.049 0.000 1.031 230 I CA -0.199 61.151 61.300 0.083 0.000 1.180 230 I CB 1.329 39.427 38.000 0.164 0.000 1.336 230 I HN 0.471 nan 8.210 nan 0.000 0.467 231 L N 7.334 128.496 121.223 -0.100 0.000 2.276 231 L HA 0.643 4.985 4.340 0.004 0.000 0.286 231 L C 0.387 177.137 176.870 -0.199 0.000 1.061 231 L CA 0.284 55.025 54.840 -0.166 0.000 0.807 231 L CB 0.983 42.982 42.059 -0.100 0.000 1.177 231 L HN 0.721 nan 8.230 nan 0.000 0.429 232 T N 1.501 115.948 114.554 -0.179 0.000 2.902 232 T HA 0.553 4.906 4.350 0.004 0.000 0.283 232 T C 1.115 175.745 174.700 -0.116 0.000 1.009 232 T CA -0.291 61.738 62.100 -0.118 0.000 1.051 232 T CB 1.491 70.381 68.868 0.036 0.000 0.999 232 T HN 0.674 nan 8.240 nan 0.000 0.474 233 G N 1.807 110.533 108.800 -0.123 0.000 2.701 233 G HA2 -0.063 3.900 3.960 0.004 0.000 0.215 233 G HA3 -0.063 3.900 3.960 0.004 0.000 0.215 233 G C 0.175 175.022 174.900 -0.088 0.000 1.297 233 G CA 1.135 46.167 45.100 -0.114 0.000 0.807 233 G HN 0.979 nan 8.290 nan 0.000 0.608 234 D N -1.076 119.283 120.400 -0.067 0.000 3.100 234 D HA 0.244 4.887 4.640 0.004 0.000 0.350 234 D C 1.202 177.489 176.300 -0.021 0.000 1.310 234 D CA -0.336 53.638 54.000 -0.043 0.000 0.741 234 D CB -0.331 40.443 40.800 -0.044 0.000 1.248 234 D HN 0.301 nan 8.370 nan 0.000 0.527 235 L N -0.253 120.966 121.223 -0.007 0.000 2.217 235 L HA -0.015 4.328 4.340 0.004 0.000 0.211 235 L C 0.627 177.511 176.870 0.023 0.000 1.107 235 L CA 0.500 55.343 54.840 0.005 0.000 0.783 235 L CB -0.630 41.443 42.059 0.024 0.000 0.919 235 L HN 0.230 nan 8.230 nan 0.000 0.442 236 S N -1.058 114.663 115.700 0.035 0.000 3.251 236 S HA -0.250 4.222 4.470 0.004 0.000 0.633 236 S C 1.256 175.890 174.600 0.056 0.000 2.788 236 S CA 0.494 58.722 58.200 0.047 0.000 3.086 236 S CB -1.275 61.956 63.200 0.052 0.000 0.327 236 S HN 0.516 nan 8.310 nan 0.000 1.718 237 G N -0.024 108.812 108.800 0.059 0.000 2.440 237 G HA2 -0.099 3.864 3.960 0.004 0.000 0.218 237 G HA3 -0.099 3.864 3.960 0.004 0.000 0.218 237 G C 1.299 176.224 174.900 0.042 0.000 1.154 237 G CA 1.552 46.685 45.100 0.055 0.000 0.767 237 G HN 0.652 nan 8.290 nan 0.000 0.552 238 V N 1.086 121.022 119.914 0.037 0.000 2.346 238 V HA 0.063 4.186 4.120 0.004 0.000 0.244 238 V C 3.082 179.182 176.094 0.010 0.000 1.037 238 V CA 1.839 64.153 62.300 0.023 0.000 1.029 238 V CB -0.911 30.926 31.823 0.023 0.000 0.663 238 V HN 0.421 nan 8.190 nan 0.000 0.454 239 G N -0.503 108.302 108.800 0.008 0.000 2.421 239 G HA2 -0.176 3.786 3.960 0.004 0.000 0.217 239 G HA3 -0.176 3.786 3.960 0.004 0.000 0.217 239 G C 1.800 176.687 174.900 -0.022 0.000 1.143 239 G CA 1.043 46.137 45.100 -0.009 0.000 0.784 239 G HN 0.481 nan 8.290 nan 0.000 0.541 240 S N 1.631 117.337 115.700 0.011 0.000 2.353 240 S HA -0.097 4.376 4.470 0.004 0.000 0.222 240 S C 0.373 174.912 174.600 -0.102 0.000 1.035 240 S CA 1.701 59.899 58.200 -0.002 0.000 1.025 240 S CB -0.838 62.454 63.200 0.152 0.000 0.902 240 S HN 0.423 nan 8.310 nan 0.000 0.440 241 P HA -0.024 nan 4.420 nan 0.000 0.217 241 P C 1.394 178.659 177.300 -0.059 0.000 1.150 241 P CA 1.034 64.108 63.100 -0.043 0.000 0.832 241 P CB -0.237 31.458 31.700 -0.008 0.000 0.787 242 I N -0.373 120.168 120.570 -0.049 0.000 2.286 242 I HA -0.171 4.002 4.170 0.004 0.000 0.248 242 I C 2.679 178.758 176.117 -0.064 0.000 1.115 242 I CA 1.115 62.388 61.300 -0.044 0.000 1.392 242 I CB -0.770 37.210 38.000 -0.033 0.000 1.065 242 I HN -0.139 nan 8.210 nan 0.000 0.418 243 V N 1.145 120.996 119.914 -0.105 0.000 2.548 243 V HA -0.222 3.901 4.120 0.004 0.000 0.249 243 V C 2.353 178.368 176.094 -0.130 0.000 1.055 243 V CA 1.823 64.049 62.300 -0.123 0.000 1.065 243 V CB -0.367 31.356 31.823 -0.166 0.000 0.681 243 V HN 0.373 nan 8.190 nan 0.000 0.462 244 K N -0.443 119.852 120.400 -0.174 0.000 2.217 244 K HA -0.108 4.214 4.320 0.004 0.000 0.202 244 K C 1.798 178.376 176.600 -0.036 0.000 1.051 244 K CA 1.508 57.723 56.287 -0.119 0.000 0.952 244 K CB -0.167 32.256 32.500 -0.129 0.000 0.736 244 K HN 0.505 nan 8.250 nan 0.000 0.453 245 D N 1.085 121.464 120.400 -0.034 0.000 2.120 245 D HA -0.061 4.582 4.640 0.004 0.000 0.202 245 D C 1.991 178.295 176.300 0.007 0.000 0.972 245 D CA 0.954 54.949 54.000 -0.008 0.000 0.837 245 D CB -0.056 40.738 40.800 -0.011 0.000 0.989 245 D HN 0.122 nan 8.370 nan 0.000 0.469 246 I N 1.013 121.582 120.570 -0.001 0.000 2.163 246 I HA -0.253 3.919 4.170 0.004 0.000 0.243 246 I C 2.301 178.448 176.117 0.050 0.000 1.085 246 I CA 0.600 61.909 61.300 0.015 0.000 1.347 246 I CB -0.143 37.856 38.000 -0.002 0.000 1.044 246 I HN 0.035 nan 8.210 nan 0.000 0.408 247 L N 0.930 122.187 121.223 0.057 0.000 2.083 247 L HA -0.215 4.127 4.340 0.004 0.000 0.209 247 L C 2.469 179.429 176.870 0.151 0.000 1.083 247 L CA 1.809 56.729 54.840 0.133 0.000 0.752 247 L CB -1.245 40.899 42.059 0.141 0.000 0.899 247 L HN 0.303 nan 8.230 nan 0.000 0.433 248 K N -0.042 120.410 120.400 0.086 0.000 2.103 248 K HA -0.200 4.123 4.320 0.004 0.000 0.204 248 K C 1.909 178.536 176.600 0.044 0.000 1.052 248 K CA 1.235 57.559 56.287 0.062 0.000 0.945 248 K CB 0.038 32.560 32.500 0.037 0.000 0.722 248 K HN 0.258 nan 8.250 nan 0.000 0.443 249 E N -0.028 120.198 120.200 0.044 0.000 2.418 249 E HA -0.133 4.220 4.350 0.004 0.000 0.197 249 E C 0.253 176.880 176.600 0.046 0.000 1.026 249 E CA 0.790 57.209 56.400 0.033 0.000 0.862 249 E CB 0.271 29.987 29.700 0.027 0.000 0.799 249 E HN 0.279 nan 8.360 nan 0.000 0.518 250 D N -1.110 119.342 120.400 0.088 0.000 2.369 250 D HA 0.145 4.787 4.640 0.004 0.000 0.211 250 D C 0.771 177.111 176.300 0.066 0.000 1.077 250 D CA 0.727 54.808 54.000 0.135 0.000 0.842 250 D CB 0.959 41.909 40.800 0.249 0.000 0.947 250 D HN 0.281 nan 8.370 nan 0.000 0.509 251 G N 0.703 109.485 108.800 -0.030 0.000 2.132 251 G HA2 -0.303 3.659 3.960 0.004 0.000 0.234 251 G HA3 -0.303 3.659 3.960 0.004 0.000 0.234 251 G C -0.103 174.547 174.900 -0.416 0.000 0.989 251 G CA -0.251 44.713 45.100 -0.226 0.000 0.676 251 G HN 0.346 nan 8.290 nan 0.000 0.522 252 Y N 0.739 121.092 120.300 0.088 0.000 2.470 252 Y HA 0.356 4.909 4.550 0.005 0.000 0.352 252 Y C -1.998 173.989 175.900 0.146 0.000 0.967 252 Y CA -2.150 56.032 58.100 0.137 0.000 1.121 252 Y CB 1.313 39.964 38.460 0.319 0.000 1.149 252 Y HN 0.112 nan 8.280 nan 0.000 0.641 253 P HA -0.030 nan 4.420 nan 0.000 0.263 253 P C 0.915 178.315 177.300 0.167 0.000 1.195 253 P CA 0.439 63.618 63.100 0.131 0.000 0.762 253 P CB 2.034 33.773 31.700 0.064 0.000 0.799 254 V N 0.587 120.608 119.914 0.178 0.000 3.354 254 V HA 0.210 4.333 4.120 0.004 0.000 0.258 254 V C 1.464 177.655 176.094 0.161 0.000 1.159 254 V CA 0.972 63.398 62.300 0.211 0.000 1.125 254 V CB -1.450 30.511 31.823 0.229 0.000 0.774 254 V HN 0.791 nan 8.190 nan 0.000 0.464 255 G N 1.214 110.083 108.800 0.115 0.000 2.651 255 G HA2 -0.455 3.507 3.960 0.004 0.000 0.315 255 G HA3 -0.455 3.507 3.960 0.004 0.000 0.315 255 G C 0.880 175.846 174.900 0.111 0.000 1.258 255 G CA 1.142 46.298 45.100 0.093 0.000 1.002 255 G HN 0.762 nan 8.290 nan 0.000 0.551 256 T N 0.545 115.160 114.554 0.102 0.000 3.144 256 T HA 0.262 4.615 4.350 0.004 0.000 0.249 256 T C 1.813 176.584 174.700 0.118 0.000 1.089 256 T CA 1.345 63.507 62.100 0.103 0.000 0.989 256 T CB -0.317 68.596 68.868 0.075 0.000 0.992 256 T HN 0.429 nan 8.240 nan 0.000 0.540 257 K N 0.504 120.991 120.400 0.145 0.000 2.444 257 K HA 0.069 4.392 4.320 0.004 0.000 0.193 257 K C 0.711 177.408 176.600 0.162 0.000 1.024 257 K CA -0.027 56.351 56.287 0.153 0.000 1.077 257 K CB 0.133 32.742 32.500 0.182 0.000 0.833 257 K HN 0.442 nan 8.250 nan 0.000 0.517 258 H N 0.752 119.872 119.070 0.083 0.000 2.482 258 H HA 0.226 4.785 4.556 0.004 0.000 0.344 258 H C -1.103 174.251 175.328 0.042 0.000 1.151 258 H CA 0.252 56.336 56.048 0.060 0.000 1.300 258 H CB 1.392 31.185 29.762 0.052 0.000 1.494 258 H HN -0.054 nan 8.280 nan 0.000 0.542 259 D N 1.357 121.165 120.400 -0.986 0.000 2.653 259 D HA 0.167 4.809 4.640 0.004 0.000 0.258 259 D C -1.734 174.174 176.300 -0.652 0.000 1.252 259 D CA -0.454 53.188 54.000 -0.597 0.000 0.777 259 D CB 2.411 43.083 40.800 -0.213 0.000 1.339 259 D HN 0.646 nan 8.370 nan 0.000 0.422 260 D N 0.851 121.088 120.400 -0.272 0.000 2.780 260 D HA 0.208 4.850 4.640 0.004 0.000 0.242 260 D C 0.901 177.142 176.300 -0.098 0.000 1.135 260 D CA -0.471 53.440 54.000 -0.148 0.000 0.859 260 D CB 1.953 42.742 40.800 -0.018 0.000 1.530 260 D HN 0.403 nan 8.370 nan 0.000 0.493 261 C N 2.277 121.515 119.300 -0.104 0.000 2.413 261 C HA -0.046 4.416 4.460 0.004 0.000 0.277 261 C C 2.496 177.420 174.990 -0.109 0.000 1.265 261 C CA 1.203 60.157 59.018 -0.107 0.000 1.752 261 C CB -1.048 26.615 27.740 -0.129 0.000 1.998 261 C HN 0.790 nan 8.230 nan 0.000 0.489 262 G N -0.213 108.541 108.800 -0.077 0.000 2.509 262 G HA2 -0.058 3.905 3.960 0.004 0.000 0.218 262 G HA3 -0.058 3.905 3.960 0.004 0.000 0.218 262 G C 1.402 176.292 174.900 -0.017 0.000 1.124 262 G CA 0.403 45.473 45.100 -0.050 0.000 0.776 262 G HN 0.574 nan 8.290 nan 0.000 0.547 263 L N -0.654 120.555 121.223 -0.022 0.000 2.513 263 L HA 0.336 4.679 4.340 0.004 0.000 0.222 263 L C 2.278 179.132 176.870 -0.027 0.000 1.096 263 L CA 0.041 54.882 54.840 0.001 0.000 0.857 263 L CB 0.083 42.148 42.059 0.012 0.000 1.026 263 L HN 0.156 nan 8.230 nan 0.000 0.469 264 L N -0.970 120.211 121.223 -0.070 0.000 2.408 264 L HA 0.004 4.347 4.340 0.004 0.000 0.215 264 L C 2.307 179.087 176.870 -0.152 0.000 1.081 264 L CA 0.194 54.974 54.840 -0.100 0.000 0.840 264 L CB 0.079 42.082 42.059 -0.094 0.000 1.002 264 L HN 0.145 nan 8.230 nan 0.000 0.468 265 I N -0.707 119.737 120.570 -0.211 0.000 2.315 265 I HA -0.174 3.999 4.170 0.004 0.000 0.248 265 I C 0.367 176.256 176.117 -0.381 0.000 1.117 265 I CA 1.523 62.606 61.300 -0.361 0.000 1.404 265 I CB 0.070 37.704 38.000 -0.609 0.000 1.071 265 I HN -0.059 nan 8.210 nan 0.000 0.419 266 Y N -0.984 119.310 120.300 -0.009 0.000 2.659 266 Y HA 0.592 5.144 4.550 0.004 0.000 0.333 266 Y C 0.363 176.249 175.900 -0.024 0.000 1.064 266 Y CA -1.506 56.587 58.100 -0.013 0.000 1.141 266 Y CB 0.656 39.109 38.460 -0.012 0.000 1.316 266 Y HN -0.365 nan 8.280 nan 0.000 0.509 267 T N 3.665 118.320 114.554 0.169 0.000 2.856 267 T HA 0.328 4.680 4.350 0.004 0.000 0.283 267 T C -2.695 172.028 174.700 0.037 0.000 1.008 267 T CA -1.723 60.417 62.100 0.068 0.000 0.997 267 T CB 1.357 70.246 68.868 0.034 0.000 0.992 267 T HN 0.290 nan 8.240 nan 0.000 0.454 268 P HA 0.246 nan 4.420 nan 0.000 0.238 268 P C -0.610 176.672 177.300 -0.029 0.000 1.729 268 P CA 0.509 63.605 63.100 -0.007 0.000 1.055 268 P CB 0.080 31.781 31.700 0.001 0.000 1.980 269 D N -0.195 120.178 120.400 -0.045 0.000 2.440 269 D HA -0.008 4.635 4.640 0.004 0.000 0.481 269 D C 0.979 177.231 176.300 -0.080 0.000 1.095 269 D CA 0.060 54.026 54.000 -0.055 0.000 1.044 269 D CB 0.118 40.898 40.800 -0.032 0.000 1.513 269 D HN 0.106 nan 8.370 nan 0.000 0.416 270 Q N 1.107 120.848 119.800 -0.100 0.000 2.212 270 Q HA 0.089 4.432 4.340 0.004 0.000 0.213 270 Q C -0.475 175.388 176.000 -0.228 0.000 0.874 270 Q CA -0.019 55.695 55.803 -0.149 0.000 0.965 270 Q CB 0.284 28.927 28.738 -0.159 0.000 1.074 270 Q HN 0.259 nan 8.270 nan 0.000 0.473 271 Q N -0.842 118.821 119.800 -0.230 0.000 2.423 271 Q HA -0.159 4.184 4.340 0.004 0.000 0.368 271 Q C -0.332 175.406 176.000 -0.436 0.000 1.371 271 Q CA 0.694 56.288 55.803 -0.349 0.000 1.106 271 Q CB -2.006 26.534 28.738 -0.331 0.000 1.263 271 Q HN 0.291 nan 8.270 nan 0.000 0.325 272 V N -2.371 117.338 119.914 -0.341 0.000 2.988 272 V HA 0.370 4.493 4.120 0.004 0.000 0.356 272 V C 0.748 176.863 176.094 0.035 0.000 1.380 272 V CA 0.066 62.248 62.300 -0.197 0.000 1.184 272 V CB -1.230 30.463 31.823 -0.218 0.000 1.204 272 V HN 0.599 nan 8.190 nan 0.000 0.530 273 F N 1.108 121.039 119.950 -0.032 0.000 3.078 273 F HA -0.434 4.096 4.527 0.004 0.000 0.250 273 F C 2.373 178.180 175.800 0.012 0.000 1.463 273 F CA 2.235 60.230 58.000 -0.008 0.000 1.788 273 F CB -2.056 36.943 39.000 -0.003 0.000 0.886 273 F HN 0.295 nan 8.300 nan 0.000 0.305 274 A N 0.609 123.594 122.820 0.275 0.000 1.969 274 A HA 0.419 4.741 4.320 0.004 0.000 0.218 274 A C 1.253 178.914 177.584 0.128 0.000 1.169 274 A CA 2.476 54.604 52.037 0.152 0.000 0.635 274 A CB -1.013 18.055 19.000 0.115 0.000 0.810 274 A HN 2.054 nan 8.150 nan 0.000 0.445 275 G N -3.557 105.338 108.800 0.158 0.000 2.356 275 G HA2 0.492 4.455 3.960 0.004 0.000 0.288 275 G HA3 0.492 4.455 3.960 0.004 0.000 0.288 275 G C -0.071 174.951 174.900 0.202 0.000 1.302 275 G CA -0.231 44.967 45.100 0.163 0.000 0.887 275 G HN 0.973 nan 8.290 nan 0.000 0.521 276 G N -0.855 108.061 108.800 0.193 0.000 2.537 276 G HA2 0.654 4.616 3.960 0.004 0.000 0.273 276 G HA3 0.654 4.616 3.960 0.004 0.000 0.273 276 G C -0.090 174.850 174.900 0.066 0.000 1.189 276 G CA 0.873 46.080 45.100 0.178 0.000 0.881 276 G HN 1.269 nan 8.290 nan 0.000 0.535 277 S N -1.940 113.793 115.700 0.054 0.000 2.776 277 S HA 0.900 5.373 4.470 0.004 0.000 0.292 277 S C 0.022 174.616 174.600 -0.011 0.000 1.187 277 S CA 0.305 58.510 58.200 0.007 0.000 0.834 277 S CB 1.556 64.764 63.200 0.013 0.000 1.199 277 S HN 2.232 nan 8.310 nan 0.000 0.514 278 G N -0.207 108.580 108.800 -0.023 0.000 2.663 278 G HA2 -0.113 3.849 3.960 0.004 0.000 0.686 278 G HA3 -0.113 3.849 3.960 0.004 0.000 0.686 278 G C 0.525 175.403 174.900 -0.037 0.000 1.246 278 G CA -0.472 44.616 45.100 -0.021 0.000 0.795 278 G HN 1.003 nan 8.290 nan 0.000 0.627 279 C N 0.925 120.215 119.300 -0.016 0.000 2.401 279 C HA 0.067 4.529 4.460 0.004 0.000 0.276 279 C C 3.429 178.389 174.990 -0.050 0.000 1.233 279 C CA 2.256 61.263 59.018 -0.017 0.000 1.753 279 C CB -1.530 26.229 27.740 0.032 0.000 2.029 279 C HN 1.650 nan 8.230 nan 0.000 0.478 280 A N -1.288 121.500 122.820 -0.054 0.000 2.121 280 A HA -0.157 4.166 4.320 0.004 0.000 0.218 280 A C 2.116 179.611 177.584 -0.148 0.000 1.154 280 A CA 1.603 53.583 52.037 -0.095 0.000 0.679 280 A CB -0.952 17.996 19.000 -0.087 0.000 0.795 280 A HN 0.710 nan 8.150 nan 0.000 0.458 281 C N 0.320 119.542 119.300 -0.130 0.000 2.418 281 C HA -0.161 4.302 4.460 0.004 0.000 0.280 281 C C 3.353 178.232 174.990 -0.184 0.000 1.223 281 C CA 2.148 61.074 59.018 -0.153 0.000 1.736 281 C CB -1.171 26.500 27.740 -0.115 0.000 2.056 281 C HN 0.743 nan 8.230 nan 0.000 0.459 282 S N 1.729 117.321 115.700 -0.180 0.000 2.368 282 S HA -0.061 4.412 4.470 0.004 0.000 0.225 282 S C 2.097 176.477 174.600 -0.366 0.000 1.030 282 S CA 1.594 59.662 58.200 -0.220 0.000 0.999 282 S CB -0.922 62.174 63.200 -0.174 0.000 0.844 282 S HN 0.873 nan 8.310 nan 0.000 0.459 283 A N 2.749 125.316 122.820 -0.421 0.000 1.841 283 A HA -0.032 4.291 4.320 0.004 0.000 0.216 283 A C 2.629 179.746 177.584 -0.779 0.000 1.199 283 A CA 2.332 53.885 52.037 -0.806 0.000 0.621 283 A CB -1.537 17.191 19.000 -0.453 0.000 0.835 283 A HN 1.075 nan 8.150 nan 0.000 0.445 284 V N -2.026 117.671 119.914 -0.361 0.000 2.392 284 V HA -0.181 3.941 4.120 0.004 0.000 0.249 284 V C 2.161 178.213 176.094 -0.069 0.000 1.059 284 V CA 2.302 64.503 62.300 -0.165 0.000 1.051 284 V CB -1.331 30.390 31.823 -0.170 0.000 0.658 284 V HN 0.214 nan 8.190 nan 0.000 0.455 285 V N 1.148 120.975 119.914 -0.145 0.000 2.379 285 V HA -0.186 3.936 4.120 0.004 0.000 0.245 285 V C 2.760 178.756 176.094 -0.164 0.000 1.044 285 V CA 2.590 64.838 62.300 -0.086 0.000 1.036 285 V CB -1.094 30.666 31.823 -0.105 0.000 0.664 285 V HN 0.676 nan 8.190 nan 0.000 0.453 286 T N -0.722 113.608 114.554 -0.373 0.000 2.732 286 T HA -0.127 4.226 4.350 0.004 0.000 0.261 286 T C 1.801 176.030 174.700 -0.785 0.000 1.040 286 T CA 1.408 63.195 62.100 -0.522 0.000 1.145 286 T CB -0.374 68.132 68.868 -0.604 0.000 0.866 286 T HN 0.400 nan 8.240 nan 0.000 0.427 287 Y N 2.176 121.980 120.300 -0.827 0.000 2.574 287 Y HA 0.038 4.591 4.550 0.005 0.000 0.294 287 Y C 2.685 178.403 175.900 -0.303 0.000 1.142 287 Y CA 0.006 57.560 58.100 -0.909 0.000 1.314 287 Y CB -1.035 37.205 38.460 -0.366 0.000 0.991 287 Y HN 0.372 nan 8.280 nan 0.000 0.555 288 S N -2.298 113.385 115.700 -0.028 0.000 2.979 288 S HA -0.001 4.472 4.470 0.004 0.000 0.243 288 S C 1.699 176.350 174.600 0.085 0.000 1.036 288 S CA 0.478 58.731 58.200 0.089 0.000 0.846 288 S CB -0.489 62.788 63.200 0.129 0.000 0.806 288 S HN 0.356 nan 8.310 nan 0.000 0.568 289 H N 1.261 120.291 119.070 -0.067 0.000 2.415 289 H HA 0.365 4.924 4.556 0.004 0.000 0.297 289 H C 1.617 176.936 175.328 -0.016 0.000 1.048 289 H CA 1.473 57.486 56.048 -0.059 0.000 1.365 289 H CB -0.155 29.550 29.762 -0.095 0.000 1.421 289 H HN 0.306 nan 8.280 nan 0.000 0.533 290 I N -0.384 120.093 120.570 -0.155 0.000 3.030 290 I HA -0.123 4.050 4.170 0.004 0.000 0.270 290 I C 1.332 177.501 176.117 0.086 0.000 1.211 290 I CA 0.489 61.708 61.300 -0.135 0.000 1.479 290 I CB -0.743 37.194 38.000 -0.105 0.000 1.105 290 I HN 0.221 nan 8.210 nan 0.000 0.447 291 F N 1.653 121.552 119.950 -0.086 0.000 2.163 291 F HA -0.091 4.438 4.527 0.003 0.000 0.297 291 F C 2.533 178.309 175.800 -0.039 0.000 1.094 291 F CA 0.952 58.914 58.000 -0.063 0.000 1.290 291 F CB -0.879 38.097 39.000 -0.040 0.000 1.017 291 F HN 0.090 nan 8.300 nan 0.000 0.483 292 K N 0.087 120.581 120.400 0.157 0.000 2.026 292 K HA -0.182 4.141 4.320 0.004 0.000 0.208 292 K C 2.034 178.643 176.600 0.015 0.000 1.048 292 K CA 1.324 57.652 56.287 0.070 0.000 0.929 292 K CB -0.065 32.468 32.500 0.054 0.000 0.713 292 K HN 0.126 nan 8.250 nan 0.000 0.439 293 Q N 0.591 120.357 119.800 -0.057 0.000 2.112 293 Q HA -0.195 4.147 4.340 0.004 0.000 0.206 293 Q C 2.291 178.290 176.000 -0.000 0.000 0.987 293 Q CA 1.461 57.222 55.803 -0.071 0.000 0.858 293 Q CB -0.255 28.388 28.738 -0.158 0.000 0.905 293 Q HN 0.419 nan 8.270 nan 0.000 0.420 294 L N 0.221 121.466 121.223 0.037 0.000 2.093 294 L HA -0.160 4.183 4.340 0.004 0.000 0.208 294 L C 2.680 179.576 176.870 0.045 0.000 1.085 294 L CA 0.996 55.874 54.840 0.062 0.000 0.755 294 L CB -0.258 41.863 42.059 0.104 0.000 0.904 294 L HN 0.175 nan 8.230 nan 0.000 0.435 295 R N 0.076 120.598 120.500 0.037 0.000 2.075 295 R HA -0.131 4.212 4.340 0.004 0.000 0.232 295 R C 1.953 178.266 176.300 0.022 0.000 1.126 295 R CA 1.202 57.317 56.100 0.024 0.000 0.963 295 R CB -0.368 29.945 30.300 0.022 0.000 0.858 295 R HN 0.489 nan 8.270 nan 0.000 0.435 296 E N -0.484 119.729 120.200 0.021 0.000 2.268 296 E HA -0.056 4.297 4.350 0.004 0.000 0.195 296 E C 0.988 177.598 176.600 0.018 0.000 0.995 296 E CA 0.685 57.095 56.400 0.017 0.000 0.836 296 E CB 0.120 29.829 29.700 0.014 0.000 0.763 296 E HN 0.610 nan 8.360 nan 0.000 0.491 297 G N 1.287 110.100 108.800 0.022 0.000 2.179 297 G HA2 -0.298 3.664 3.960 0.004 0.000 0.220 297 G HA3 -0.298 3.664 3.960 0.004 0.000 0.220 297 G C 0.855 175.770 174.900 0.025 0.000 0.990 297 G CA 0.340 45.455 45.100 0.025 0.000 0.646 297 G HN 0.191 nan 8.290 nan 0.000 0.517 298 K N -0.466 119.945 120.400 0.018 0.000 2.362 298 K HA 0.276 4.598 4.320 0.004 0.000 0.200 298 K C 0.930 177.544 176.600 0.024 0.000 1.046 298 K CA 0.675 56.972 56.287 0.016 0.000 0.952 298 K CB 0.126 32.627 32.500 0.003 0.000 0.753 298 K HN 0.453 nan 8.250 nan 0.000 0.466 299 L N -0.646 120.597 121.223 0.033 0.000 2.359 299 L HA 0.258 4.600 4.340 0.004 0.000 0.256 299 L C 0.295 177.206 176.870 0.069 0.000 1.026 299 L CA -0.809 54.064 54.840 0.055 0.000 0.828 299 L CB 2.005 44.102 42.059 0.062 0.000 1.406 299 L HN -0.131 nan 8.230 nan 0.000 0.413 300 N N 0.055 118.806 118.700 0.084 0.000 2.559 300 N HA 0.149 4.892 4.740 0.004 0.000 0.247 300 N C -0.278 175.298 175.510 0.111 0.000 1.063 300 N CA 0.077 53.176 53.050 0.081 0.000 0.876 300 N CB 1.098 39.618 38.487 0.054 0.000 1.608 300 N HN 0.430 nan 8.380 nan 0.000 0.467 301 R N 1.357 121.936 120.500 0.132 0.000 2.514 301 R HA 0.492 4.835 4.340 0.004 0.000 0.296 301 R C -1.869 174.623 176.300 0.320 0.000 1.012 301 R CA -0.286 55.923 56.100 0.183 0.000 0.897 301 R CB 1.937 32.266 30.300 0.048 0.000 1.184 301 R HN -0.131 nan 8.270 nan 0.000 0.440 302 V N 5.473 125.628 119.914 0.401 0.000 2.823 302 V HA 0.645 4.768 4.120 0.004 0.000 0.312 302 V C -1.722 174.682 176.094 0.516 0.000 1.072 302 V CA -0.728 61.833 62.300 0.434 0.000 0.937 302 V CB 1.930 33.945 31.823 0.320 0.000 1.013 302 V HN 0.689 nan 8.190 nan 0.000 0.430 303 F N 6.135 126.169 119.950 0.141 0.000 2.403 303 F HA 0.688 5.217 4.527 0.004 0.000 0.355 303 F C -0.557 175.211 175.800 -0.052 0.000 1.119 303 F CA -1.085 56.863 58.000 -0.087 0.000 1.007 303 F CB 1.525 40.185 39.000 -0.566 0.000 1.194 303 F HN 0.295 nan 8.300 nan 0.000 0.443 304 V N 6.837 126.681 119.914 -0.117 0.000 2.370 304 V HA 0.442 4.564 4.120 0.004 0.000 0.279 304 V C -0.485 175.340 176.094 -0.449 0.000 1.029 304 V CA -0.720 61.473 62.300 -0.178 0.000 0.870 304 V CB 1.322 33.234 31.823 0.149 0.000 0.984 304 V HN 0.485 nan 8.190 nan 0.000 0.451 305 V N 4.675 124.304 119.914 -0.474 0.000 2.349 305 V HA 0.631 4.754 4.120 0.004 0.000 0.284 305 V C 0.459 176.400 176.094 -0.255 0.000 1.014 305 V CA -0.628 61.395 62.300 -0.462 0.000 0.826 305 V CB 1.450 32.919 31.823 -0.591 0.000 1.009 305 V HN 0.946 nan 8.190 nan 0.000 0.431 306 A N 4.039 126.753 122.820 -0.177 0.000 2.328 306 A HA 0.742 5.065 4.320 0.004 0.000 0.284 306 A C 0.568 178.057 177.584 -0.158 0.000 1.160 306 A CA -0.198 51.760 52.037 -0.132 0.000 0.818 306 A CB 0.368 19.324 19.000 -0.073 0.000 1.087 306 A HN 0.870 nan 8.150 nan 0.000 0.504 307 T N 0.114 114.578 114.554 -0.150 0.000 2.888 307 T HA 0.794 5.147 4.350 0.004 0.000 0.284 307 T C 0.048 174.658 174.700 -0.150 0.000 1.017 307 T CA -0.147 61.853 62.100 -0.166 0.000 1.022 307 T CB 1.944 70.728 68.868 -0.139 0.000 1.013 307 T HN 1.284 nan 8.240 nan 0.000 0.465 308 G N -0.234 108.461 108.800 -0.174 0.000 2.659 308 G HA2 0.698 4.661 3.960 0.004 0.000 0.296 308 G HA3 0.698 4.661 3.960 0.004 0.000 0.296 308 G C -1.378 173.434 174.900 -0.147 0.000 1.369 308 G CA -0.974 44.029 45.100 -0.161 0.000 0.937 308 G HN 1.060 nan 8.290 nan 0.000 0.485 309 A N 1.220 123.968 122.820 -0.119 0.000 2.287 309 A HA 0.669 4.992 4.320 0.004 0.000 0.317 309 A C -0.049 177.484 177.584 -0.085 0.000 1.220 309 A CA -0.613 51.365 52.037 -0.098 0.000 0.835 309 A CB 0.615 19.565 19.000 -0.083 0.000 1.180 309 A HN 0.718 nan 8.150 nan 0.000 0.500 310 L N 3.910 125.087 121.223 -0.076 0.000 2.719 310 L HA 0.334 4.676 4.340 0.004 0.000 0.236 310 L C -0.404 176.456 176.870 -0.016 0.000 1.285 310 L CA -0.088 54.728 54.840 -0.040 0.000 1.222 310 L CB -0.313 41.718 42.059 -0.047 0.000 1.493 310 L HN 0.492 nan 8.230 nan 0.000 0.415 311 L N 1.857 123.068 121.223 -0.020 0.000 2.333 311 L HA 0.620 4.962 4.340 0.004 0.000 0.280 311 L C -0.007 176.850 176.870 -0.022 0.000 1.004 311 L CA 0.162 54.983 54.840 -0.030 0.000 0.820 311 L CB 2.071 44.092 42.059 -0.064 0.000 1.247 311 L HN 0.474 nan 8.230 nan 0.000 0.416 312 S N 5.246 120.936 115.700 -0.016 0.000 2.578 312 S HA 0.668 5.140 4.470 0.004 0.000 0.301 312 S C -1.843 172.741 174.600 -0.028 0.000 1.091 312 S CA -1.089 57.103 58.200 -0.013 0.000 1.032 312 S CB 1.772 64.974 63.200 0.003 0.000 1.064 312 S HN 0.605 nan 8.310 nan 0.000 0.508 313 P HA -0.068 nan 4.420 nan 0.000 0.216 313 P C 1.099 178.388 177.300 -0.018 0.000 1.153 313 P CA 1.188 64.271 63.100 -0.029 0.000 0.848 313 P CB -0.598 31.088 31.700 -0.022 0.000 0.787 317 Q N 1.201 120.996 119.800 -0.009 0.000 2.297 317 Q HA 0.028 4.371 4.340 0.004 0.000 0.204 317 Q C 0.895 176.894 176.000 -0.002 0.000 0.962 317 Q CA 1.694 57.496 55.803 -0.003 0.000 0.879 317 Q CB 0.070 28.807 28.738 -0.002 0.000 0.947 317 Q HN 0.637 nan 8.270 nan 0.000 0.462 318 Q N 0.069 119.867 119.800 -0.003 0.000 2.225 318 Q HA 0.152 4.495 4.340 0.004 0.000 0.259 318 Q C -0.654 175.344 176.000 -0.003 0.000 0.872 318 Q CA -0.205 55.596 55.803 -0.002 0.000 1.042 318 Q CB 0.491 29.228 28.738 -0.002 0.000 1.142 318 Q HN 0.228 nan 8.270 nan 0.000 0.463 319 K N 1.390 121.788 120.400 -0.003 0.000 3.016 319 K HA -0.229 4.094 4.320 0.004 0.000 0.262 319 K C -0.348 176.248 176.600 -0.006 0.000 1.043 319 K CA 0.530 56.815 56.287 -0.003 0.000 0.761 319 K CB -0.453 32.046 32.500 -0.001 0.000 1.230 319 K HN 0.324 nan 8.250 nan 0.000 0.485 320 E N 0.598 120.793 120.200 -0.008 0.000 2.314 320 E HA 0.265 4.618 4.350 0.004 0.000 0.262 320 E C 0.239 176.830 176.600 -0.014 0.000 1.093 320 E CA 0.070 56.464 56.400 -0.010 0.000 0.908 320 E CB 0.926 30.620 29.700 -0.010 0.000 1.091 320 E HN 0.277 nan 8.360 nan 0.000 0.425 321 T N -0.191 114.354 114.554 -0.016 0.000 2.810 321 T HA 0.477 4.829 4.350 0.004 0.000 0.277 321 T C 0.582 175.266 174.700 -0.027 0.000 0.973 321 T CA -0.669 61.419 62.100 -0.020 0.000 0.949 321 T CB 0.349 69.205 68.868 -0.019 0.000 1.075 321 T HN 0.384 nan 8.240 nan 0.000 0.537 322 I N 2.860 123.410 120.570 -0.033 0.000 2.347 322 I HA 0.294 4.467 4.170 0.004 0.000 0.283 322 I C -2.150 173.940 176.117 -0.045 0.000 1.058 322 I CA -2.384 58.890 61.300 -0.042 0.000 1.202 322 I CB 1.162 39.130 38.000 -0.052 0.000 1.386 322 I HN 0.442 nan 8.210 nan 0.000 0.475 323 P HA 0.152 nan 4.420 nan 0.000 0.275 323 P C -0.361 176.898 177.300 -0.069 0.000 1.227 323 P CA -0.031 63.039 63.100 -0.050 0.000 0.781 323 P CB 1.872 33.548 31.700 -0.040 0.000 0.906 324 T N 2.112 116.617 114.554 -0.082 0.000 2.901 324 T HA 0.738 5.090 4.350 0.004 0.000 0.293 324 T C -1.117 173.499 174.700 -0.140 0.000 1.084 324 T CA -0.764 61.270 62.100 -0.109 0.000 1.008 324 T CB 1.028 69.835 68.868 -0.101 0.000 1.170 324 T HN 0.414 nan 8.240 nan 0.000 0.509 325 I N 1.150 121.604 120.570 -0.193 0.000 3.004 325 I HA 0.757 4.929 4.170 0.004 0.000 0.305 325 I C -1.819 174.080 176.117 -0.362 0.000 1.312 325 I CA -0.841 60.293 61.300 -0.276 0.000 0.992 325 I CB 2.011 39.824 38.000 -0.312 0.000 1.282 325 I HN 0.852 nan 8.210 nan 0.000 0.449 326 A N 4.538 127.086 122.820 -0.453 0.000 2.427 326 A HA 0.767 5.090 4.320 0.004 0.000 0.298 326 A C -1.776 175.508 177.584 -0.500 0.000 1.036 326 A CA -0.447 51.338 52.037 -0.420 0.000 0.701 326 A CB 1.120 19.959 19.000 -0.268 0.000 1.250 326 A HN 0.723 nan 8.150 nan 0.000 0.412 327 H N 0.710 119.679 119.070 -0.168 0.000 2.538 327 H HA 0.694 5.253 4.556 0.005 0.000 0.353 327 H C 0.177 175.382 175.328 -0.205 0.000 1.109 327 H CA -0.212 55.735 56.048 -0.168 0.000 1.192 327 H CB 2.154 31.834 29.762 -0.135 0.000 1.555 327 H HN 0.951 nan 8.280 nan 0.000 0.518 328 G N 0.750 109.512 108.800 -0.063 0.000 2.524 328 G HA2 0.543 4.506 3.960 0.004 0.000 0.310 328 G HA3 0.543 4.506 3.960 0.004 0.000 0.310 328 G C -1.225 173.705 174.900 0.050 0.000 1.279 328 G CA -0.489 44.492 45.100 -0.198 0.000 0.974 328 G HN 0.416 nan 8.290 nan 0.000 0.484 329 V N 0.880 120.816 119.914 0.036 0.000 2.760 329 V HA 0.437 4.559 4.120 0.004 0.000 0.309 329 V C -0.445 175.699 176.094 0.082 0.000 1.077 329 V CA -0.739 61.583 62.300 0.038 0.000 0.910 329 V CB 2.141 33.875 31.823 -0.150 0.000 1.008 329 V HN 0.593 nan 8.190 nan 0.000 0.424 330 V N 4.889 124.846 119.914 0.072 0.000 2.350 330 V HA 0.459 4.582 4.120 0.004 0.000 0.276 330 V C -0.619 175.455 176.094 -0.033 0.000 1.028 330 V CA -0.244 62.161 62.300 0.176 0.000 0.860 330 V CB 0.848 32.826 31.823 0.259 0.000 0.990 330 V HN 0.623 nan 8.190 nan 0.000 0.453 331 F N 3.152 123.279 119.950 0.295 0.000 2.420 331 F HA 0.550 5.078 4.527 0.003 0.000 0.342 331 F C 0.675 176.591 175.800 0.193 0.000 1.113 331 F CA -0.462 57.680 58.000 0.238 0.000 1.059 331 F CB 1.317 40.502 39.000 0.309 0.000 1.128 331 F HN 0.432 nan 8.300 nan 0.000 0.475 332 E N 1.787 122.161 120.200 0.289 0.000 2.256 332 E HA 0.238 4.590 4.350 0.004 0.000 0.268 332 E C -0.711 175.983 176.600 0.157 0.000 0.877 332 E CA -1.193 55.323 56.400 0.192 0.000 0.757 332 E CB 2.238 32.014 29.700 0.126 0.000 1.183 332 E HN 0.459 nan 8.360 nan 0.000 0.418 333 R N 2.579 123.157 120.500 0.129 0.000 2.474 333 R HA 0.168 4.510 4.340 0.004 0.000 0.339 333 R C -0.186 176.177 176.300 0.104 0.000 1.033 333 R CA 0.039 56.198 56.100 0.099 0.000 0.997 333 R CB -0.093 30.254 30.300 0.079 0.000 0.963 333 R HN 0.545 nan 8.270 nan 0.000 0.438 334 A N 0.000 122.902 122.820 0.137 0.000 2.254 334 A HA 0.000 4.323 4.320 0.004 0.000 0.244 334 A CA 0.000 52.145 52.037 0.180 0.000 0.836 334 A CB 0.000 19.221 19.000 0.369 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486