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 1y7h_1_F DATA FIRST_RESID 3 DATA SEQUENCE EGKHFVLVHG ACHGGWSWYK LKPLLEAAGH KVTALDLAAS GTDLRKIEEL DATA SEQUENCE RTLYDYTLPL XELXESLSAD EKVILVGHSL GGXNLGLAXE KYPQKIYAAV DATA SEQUENCE FLAAFXPDSV HNSSFVLEQY NERTPAENWL DTQFLPYGSP EEPLTSXFFG DATA SEQUENCE PKFLAHKLYQ LCSPEDLALA SSLVRPSSLF XEDLSKAKYF TDERFGSVKR DATA SEQUENCE VYIVCTEDKG IPEEFQRWQI DNIGVTEAIE IKGADHXAXL CEPQKLCASL DATA SEQUENCE LEIAHKYN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.634 176.600 0.057 0.000 1.382 3 E CA 0.000 56.415 56.400 0.024 0.000 0.976 3 E CB 0.000 29.712 29.700 0.021 0.000 0.812 4 G N 1.523 110.366 108.800 0.072 0.000 2.417 4 G HA2 0.545 4.505 3.960 -0.000 0.000 0.320 4 G HA3 0.545 4.505 3.960 -0.000 0.000 0.320 4 G C -0.150 174.911 174.900 0.269 0.000 1.204 4 G CA -0.554 44.649 45.100 0.172 0.000 0.923 4 G HN -0.117 nan 8.290 nan 0.000 0.466 5 K N 0.957 121.602 120.400 0.409 0.000 2.110 5 K HA 0.244 4.564 4.320 -0.000 0.000 0.263 5 K C -0.527 176.062 176.600 -0.018 0.000 0.975 5 K CA -0.724 55.565 56.287 0.004 0.000 0.895 5 K CB 1.860 34.139 32.500 -0.369 0.000 1.060 5 K HN 0.787 nan 8.250 nan 0.000 0.448 6 H N 2.112 121.083 119.070 -0.165 0.000 2.652 6 H HA 0.226 4.782 4.556 -0.000 0.000 0.298 6 H C -0.926 174.255 175.328 -0.244 0.000 1.076 6 H CA -0.580 55.396 56.048 -0.120 0.000 1.360 6 H CB 0.229 29.949 29.762 -0.070 0.000 1.421 6 H HN 0.252 nan 8.280 nan 0.000 0.464 7 F N 5.152 125.221 119.950 0.198 0.000 2.404 7 F HA 0.142 4.669 4.527 -0.000 0.000 0.358 7 F C -0.181 175.529 175.800 -0.150 0.000 1.120 7 F CA -0.483 57.477 58.000 -0.067 0.000 1.144 7 F CB 1.104 40.037 39.000 -0.112 0.000 1.133 7 F HN 0.295 nan 8.300 nan 0.000 0.495 8 V N 6.291 126.113 119.914 -0.154 0.000 2.334 8 V HA 0.229 4.349 4.120 -0.000 0.000 0.267 8 V C 0.101 176.045 176.094 -0.250 0.000 1.040 8 V CA -0.636 61.530 62.300 -0.223 0.000 0.866 8 V CB 0.656 32.294 31.823 -0.307 0.000 1.019 8 V HN 0.472 nan 8.190 nan 0.000 0.468 9 L N 5.928 126.942 121.223 -0.349 0.000 2.265 9 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 9 L C -0.431 176.244 176.870 -0.324 0.000 1.058 9 L CA -0.478 53.950 54.840 -0.687 0.000 0.809 9 L CB 1.398 42.619 42.059 -1.397 0.000 1.179 9 L HN 0.319 nan 8.230 nan 0.000 0.429 10 V N 2.523 122.358 119.914 -0.132 0.000 2.378 10 V HA 0.207 4.326 4.120 -0.000 0.000 0.288 10 V C -0.028 176.257 176.094 0.318 0.000 1.016 10 V CA -0.864 61.456 62.300 0.033 0.000 0.840 10 V CB 1.110 32.891 31.823 -0.070 0.000 0.994 10 V HN 0.818 nan 8.190 nan 0.000 0.431 11 H N 2.719 122.049 119.070 0.434 0.000 2.660 11 H HA 0.700 5.256 4.556 -0.000 0.000 0.374 11 H C 0.590 176.086 175.328 0.280 0.000 1.291 11 H CA 0.244 56.462 56.048 0.282 0.000 1.437 11 H CB 0.629 30.436 29.762 0.076 0.000 1.509 11 H HN 0.647 nan 8.280 nan 0.000 0.614 12 G N -0.702 108.394 108.800 0.494 0.000 2.531 12 G HA2 0.482 4.442 3.960 -0.000 0.000 0.281 12 G HA3 0.482 4.442 3.960 -0.000 0.000 0.281 12 G C -0.546 174.778 174.900 0.706 0.000 1.382 12 G CA -0.716 44.721 45.100 0.563 0.000 1.045 12 G HN 0.978 nan 8.290 nan 0.000 0.533 13 A N -2.244 120.969 122.820 0.655 0.000 2.477 13 A HA 0.460 4.780 4.320 -0.000 0.000 0.246 13 A C 1.230 179.228 177.584 0.689 0.000 1.078 13 A CA 0.611 52.996 52.037 0.582 0.000 0.770 13 A CB -0.685 18.573 19.000 0.431 0.000 1.011 13 A HN 1.701 nan 8.150 nan 0.000 0.494 14 C N 0.348 119.927 119.300 0.466 0.000 5.688 14 C HA -0.159 4.301 4.460 -0.000 0.000 0.291 14 C C 1.080 176.319 174.990 0.416 0.000 2.111 14 C CA 1.421 60.685 59.018 0.411 0.000 1.870 14 C CB -3.025 24.995 27.740 0.467 0.000 2.828 14 C HN 1.068 nan 8.230 nan 0.000 0.449 15 H N -0.301 118.926 119.070 0.262 0.000 2.683 15 H HA 0.676 5.232 4.556 -0.000 0.000 0.276 15 H C 0.822 175.850 175.328 -0.500 0.000 1.564 15 H CA 1.121 57.172 56.048 0.003 0.000 1.590 15 H CB 0.163 29.799 29.762 -0.210 0.000 1.692 15 H HN 0.591 nan 8.280 nan 0.000 0.871 16 G N -2.213 106.070 108.800 -0.863 0.000 2.706 16 G HA2 0.387 4.347 3.960 -0.000 0.000 0.307 16 G HA3 0.387 4.347 3.960 -0.000 0.000 0.307 16 G C 0.765 175.287 174.900 -0.630 0.000 1.307 16 G CA -0.274 44.276 45.100 -0.917 0.000 0.790 16 G HN 0.684 nan 8.290 nan 0.000 0.503 17 G N -0.118 108.646 108.800 -0.059 0.000 2.432 17 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 17 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 17 G C 1.537 176.500 174.900 0.106 0.000 1.135 17 G CA 1.528 46.738 45.100 0.184 0.000 0.767 17 G HN 0.721 nan 8.290 nan 0.000 0.550 18 W N 1.577 122.970 121.300 0.155 0.000 2.331 18 W HA -0.114 4.546 4.660 -0.000 0.000 0.291 18 W C 1.814 178.454 176.519 0.202 0.000 1.214 18 W CA 0.932 58.366 57.345 0.148 0.000 1.228 18 W CB -1.380 28.111 29.460 0.052 0.000 1.135 18 W HN 0.232 nan 8.180 nan 0.000 0.537 19 S N 0.457 115.731 115.700 -0.710 0.000 2.423 19 S HA -0.232 4.238 4.470 -0.000 0.000 0.238 19 S C 0.904 175.243 174.600 -0.435 0.000 1.028 19 S CA 2.068 59.817 58.200 -0.753 0.000 1.000 19 S CB -0.848 61.599 63.200 -1.254 0.000 0.797 19 S HN 0.483 nan 8.310 nan 0.000 0.487 20 W N 1.339 122.615 121.300 -0.039 0.000 3.400 20 W HA 0.278 4.938 4.660 -0.000 0.000 0.347 20 W C 1.459 177.983 176.519 0.009 0.000 1.218 20 W CA -1.044 56.271 57.345 -0.049 0.000 1.837 20 W CB -0.807 28.623 29.460 -0.050 0.000 1.067 20 W HN 0.504 nan 8.180 nan 0.000 0.701 21 Y N 0.232 120.649 120.300 0.195 0.000 2.569 21 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 21 Y C 1.626 177.603 175.900 0.128 0.000 1.144 21 Y CA 1.173 59.377 58.100 0.174 0.000 1.321 21 Y CB -0.453 38.123 38.460 0.194 0.000 0.982 21 Y HN -0.064 nan 8.280 nan 0.000 0.558 22 K N -0.536 119.565 120.400 -0.499 0.000 2.313 22 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 22 K C 1.640 178.157 176.600 -0.139 0.000 1.061 22 K CA 0.654 56.690 56.287 -0.418 0.000 0.980 22 K CB 0.038 32.221 32.500 -0.528 0.000 0.888 22 K HN 0.294 nan 8.250 nan 0.000 0.502 23 L N 2.006 123.203 121.223 -0.043 0.000 2.102 23 L HA -0.006 4.334 4.340 -0.000 0.000 0.202 23 L C 2.139 179.001 176.870 -0.013 0.000 1.076 23 L CA 1.758 56.597 54.840 -0.001 0.000 0.761 23 L CB -0.324 41.797 42.059 0.103 0.000 0.921 23 L HN -0.097 nan 8.230 nan 0.000 0.444 24 K N -0.036 120.389 120.400 0.042 0.000 2.071 24 K HA -0.216 4.104 4.320 -0.000 0.000 0.217 24 K C -0.647 175.966 176.600 0.022 0.000 1.054 24 K CA 2.670 58.976 56.287 0.032 0.000 0.937 24 K CB -1.263 31.298 32.500 0.102 0.000 0.719 24 K HN 0.278 nan 8.250 nan 0.000 0.454 25 P HA -0.125 nan 4.420 nan 0.000 0.220 25 P C 0.919 178.226 177.300 0.012 0.000 1.148 25 P CA 0.868 63.986 63.100 0.031 0.000 0.803 25 P CB 0.126 31.849 31.700 0.040 0.000 0.782 26 L N -1.583 119.635 121.223 -0.008 0.000 2.131 26 L HA -0.043 4.296 4.340 -0.000 0.000 0.206 26 L C 2.242 179.104 176.870 -0.013 0.000 1.087 26 L CA 1.553 56.382 54.840 -0.018 0.000 0.767 26 L CB -1.252 40.785 42.059 -0.038 0.000 0.917 26 L HN -0.074 nan 8.230 nan 0.000 0.441 27 L N -1.166 120.034 121.223 -0.037 0.000 2.109 27 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 27 L C 2.348 179.282 176.870 0.107 0.000 1.086 27 L CA 1.019 55.854 54.840 -0.008 0.000 0.760 27 L CB -0.392 41.563 42.059 -0.174 0.000 0.910 27 L HN 0.306 nan 8.230 nan 0.000 0.437 28 E N 0.260 120.498 120.200 0.065 0.000 2.150 28 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 28 E C 2.231 178.846 176.600 0.024 0.000 0.985 28 E CA 1.005 57.441 56.400 0.061 0.000 0.814 28 E CB -0.163 29.563 29.700 0.044 0.000 0.752 28 E HN 0.480 nan 8.360 nan 0.000 0.466 29 A N 1.295 124.126 122.820 0.018 0.000 2.070 29 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 29 A C 2.236 179.811 177.584 -0.015 0.000 1.159 29 A CA 1.363 53.401 52.037 0.002 0.000 0.656 29 A CB -0.295 18.707 19.000 0.004 0.000 0.800 29 A HN 0.262 nan 8.150 nan 0.000 0.453 30 A N -1.815 120.999 122.820 -0.010 0.000 2.251 30 A HA 0.436 4.756 4.320 -0.000 0.000 0.209 30 A C 1.571 179.006 177.584 -0.248 0.000 1.187 30 A CA 1.056 53.056 52.037 -0.063 0.000 0.823 30 A CB -0.693 18.342 19.000 0.058 0.000 0.846 30 A HN 1.834 nan 8.150 nan 0.000 0.486 31 G N -0.632 108.055 108.800 -0.188 0.000 2.164 31 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.212 31 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.212 31 G C -0.240 174.507 174.900 -0.256 0.000 1.031 31 G CA 0.059 45.032 45.100 -0.210 0.000 0.730 31 G HN 0.619 nan 8.290 nan 0.000 0.501 32 H N -0.415 118.708 119.070 0.088 0.000 2.573 32 H HA 0.557 5.113 4.556 -0.000 0.000 0.351 32 H C 0.157 175.548 175.328 0.106 0.000 1.163 32 H CA -0.460 55.670 56.048 0.138 0.000 1.205 32 H CB 1.866 31.813 29.762 0.308 0.000 1.605 32 H HN 0.301 nan 8.280 nan 0.000 0.525 33 K N 1.538 122.072 120.400 0.223 0.000 2.143 33 K HA 0.499 4.819 4.320 -0.000 0.000 0.272 33 K C -1.068 175.638 176.600 0.176 0.000 1.001 33 K CA -0.503 55.813 56.287 0.048 0.000 0.915 33 K CB 0.789 33.159 32.500 -0.217 0.000 1.047 33 K HN 0.251 nan 8.250 nan 0.000 0.458 34 V N 1.880 121.862 119.914 0.113 0.000 2.962 34 V HA 0.458 4.578 4.120 -0.000 0.000 0.313 34 V C -0.902 175.276 176.094 0.139 0.000 1.099 34 V CA -0.852 61.555 62.300 0.177 0.000 0.971 34 V CB 2.348 34.221 31.823 0.083 0.000 1.028 34 V HN 0.898 nan 8.190 nan 0.000 0.430 35 T N 2.456 117.100 114.554 0.151 0.000 3.066 35 T HA 0.479 4.829 4.350 -0.000 0.000 0.318 35 T C -0.092 174.618 174.700 0.017 0.000 0.979 35 T CA -0.058 62.111 62.100 0.116 0.000 1.025 35 T CB 1.307 70.293 68.868 0.197 0.000 1.002 35 T HN 0.927 nan 8.240 nan 0.000 0.453 36 A N 4.207 127.057 122.820 0.050 0.000 3.215 36 A HA 0.553 4.873 4.320 -0.000 0.000 0.269 36 A C 0.650 178.333 177.584 0.166 0.000 1.517 36 A CA -0.671 51.423 52.037 0.094 0.000 1.221 36 A CB -1.045 18.100 19.000 0.242 0.000 1.160 36 A HN 0.777 nan 8.150 nan 0.000 0.620 37 L N -1.925 119.359 121.223 0.102 0.000 2.503 37 L HA 0.283 4.623 4.340 -0.000 0.000 0.287 37 L C -0.373 176.613 176.870 0.194 0.000 1.252 37 L CA 0.128 55.032 54.840 0.107 0.000 0.835 37 L CB -0.036 42.041 42.059 0.030 0.000 1.099 37 L HN 0.211 nan 8.230 nan 0.000 0.516 38 D N 1.563 122.069 120.400 0.177 0.000 2.303 38 D HA 0.470 5.110 4.640 -0.000 0.000 0.236 38 D C 0.062 176.474 176.300 0.187 0.000 1.068 38 D CA -0.237 53.917 54.000 0.256 0.000 0.830 38 D CB 1.483 42.400 40.800 0.194 0.000 1.109 38 D HN 0.518 nan 8.370 nan 0.000 0.496 39 L N 1.263 122.645 121.223 0.265 0.000 2.476 39 L HA 0.320 4.660 4.340 -0.000 0.000 0.255 39 L C 1.177 178.088 176.870 0.068 0.000 1.218 39 L CA -0.705 54.103 54.840 -0.053 0.000 0.819 39 L CB 0.372 42.139 42.059 -0.486 0.000 1.119 39 L HN 0.361 nan 8.230 nan 0.000 0.485 40 A N 1.797 124.615 122.820 -0.003 0.000 2.586 40 A HA 0.245 4.565 4.320 -0.000 0.000 0.231 40 A C 1.183 178.932 177.584 0.275 0.000 1.055 40 A CA 0.386 52.507 52.037 0.140 0.000 0.756 40 A CB -0.351 18.742 19.000 0.155 0.000 0.988 40 A HN 1.380 nan 8.150 nan 0.000 0.509 41 A N 1.504 124.442 122.820 0.197 0.000 2.750 41 A HA -0.076 4.244 4.320 -0.000 0.000 0.298 41 A C 0.767 178.471 177.584 0.201 0.000 1.500 41 A CA 1.459 53.597 52.037 0.170 0.000 0.891 41 A CB -2.251 16.841 19.000 0.153 0.000 0.972 41 A HN 1.688 nan 8.150 nan 0.000 0.531 42 S N -2.175 113.665 115.700 0.233 0.000 2.671 42 S HA 0.845 5.315 4.470 -0.000 0.000 0.299 42 S C 1.133 175.841 174.600 0.180 0.000 1.116 42 S CA 0.202 58.544 58.200 0.236 0.000 0.912 42 S CB 1.575 65.002 63.200 0.379 0.000 1.130 42 S HN 2.317 nan 8.310 nan 0.000 0.501 43 G N 1.748 110.653 108.800 0.175 0.000 2.627 43 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.312 43 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.312 43 G C 0.782 175.785 174.900 0.170 0.000 1.299 43 G CA 0.869 46.116 45.100 0.245 0.000 0.989 43 G HN 1.400 nan 8.290 nan 0.000 0.547 44 T N -1.389 113.255 114.554 0.150 0.000 3.194 44 T HA 0.308 4.658 4.350 -0.000 0.000 0.251 44 T C 0.673 175.420 174.700 0.078 0.000 1.132 44 T CA 1.044 63.199 62.100 0.091 0.000 1.028 44 T CB 0.008 68.922 68.868 0.077 0.000 0.976 44 T HN 0.693 nan 8.240 nan 0.000 0.535 45 D N 1.013 121.470 120.400 0.096 0.000 2.487 45 D HA 0.081 4.721 4.640 -0.000 0.000 0.243 45 D C 0.780 177.118 176.300 0.063 0.000 1.154 45 D CA -0.351 53.699 54.000 0.083 0.000 0.876 45 D CB 0.465 41.328 40.800 0.105 0.000 1.161 45 D HN -0.063 nan 8.370 nan 0.000 0.478 46 L N 3.083 124.335 121.223 0.048 0.000 2.622 46 L HA 0.092 4.432 4.340 -0.000 0.000 0.233 46 L C 1.145 178.034 176.870 0.031 0.000 1.156 46 L CA 0.813 55.673 54.840 0.033 0.000 0.866 46 L CB -0.876 41.199 42.059 0.026 0.000 0.980 46 L HN 0.365 nan 8.230 nan 0.000 0.448 47 R N 0.184 120.711 120.500 0.045 0.000 2.490 47 R HA 0.228 4.568 4.340 -0.000 0.000 0.280 47 R C 0.234 176.554 176.300 0.033 0.000 1.077 47 R CA -0.195 55.932 56.100 0.045 0.000 1.065 47 R CB 0.793 31.133 30.300 0.067 0.000 1.003 47 R HN 0.085 nan 8.270 nan 0.000 0.470 48 K N 1.885 122.292 120.400 0.012 0.000 2.098 48 K HA 0.088 4.408 4.320 -0.000 0.000 0.261 48 K C 1.040 177.620 176.600 -0.033 0.000 0.987 48 K CA -0.524 55.745 56.287 -0.028 0.000 0.916 48 K CB 1.042 33.513 32.500 -0.048 0.000 1.039 48 K HN 0.392 nan 8.250 nan 0.000 0.455 49 I N 2.330 122.838 120.570 -0.105 0.000 2.454 49 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 49 I C 1.256 177.218 176.117 -0.257 0.000 1.156 49 I CA 1.714 62.927 61.300 -0.146 0.000 1.433 49 I CB -0.155 37.682 38.000 -0.272 0.000 1.082 49 I HN 0.601 nan 8.210 nan 0.000 0.432 50 E N 0.718 120.736 120.200 -0.304 0.000 2.204 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 50 E C 1.926 178.566 176.600 0.067 0.000 0.990 50 E CA 1.203 57.460 56.400 -0.238 0.000 0.821 50 E CB -0.303 29.331 29.700 -0.110 0.000 0.750 50 E HN 0.613 nan 8.360 nan 0.000 0.477 51 E N -0.012 120.220 120.200 0.054 0.000 2.478 51 E HA -0.008 4.342 4.350 -0.000 0.000 0.198 51 E C -0.101 176.591 176.600 0.152 0.000 1.046 51 E CA 0.150 56.610 56.400 0.101 0.000 0.870 51 E CB 0.060 29.802 29.700 0.072 0.000 0.818 51 E HN 0.240 nan 8.360 nan 0.000 0.527 52 L N 1.427 122.776 121.223 0.209 0.000 2.257 52 L HA 0.344 4.684 4.340 -0.000 0.000 0.290 52 L C 1.178 178.272 176.870 0.373 0.000 1.044 52 L CA -0.351 54.647 54.840 0.263 0.000 0.810 52 L CB 1.092 43.362 42.059 0.351 0.000 1.193 52 L HN -0.027 nan 8.230 nan 0.000 0.425 53 R N 0.670 121.303 120.500 0.222 0.000 2.164 53 R HA 0.135 4.475 4.340 -0.000 0.000 0.198 53 R C 0.545 176.924 176.300 0.133 0.000 1.028 53 R CA 0.440 56.666 56.100 0.211 0.000 1.083 53 R CB 0.290 30.665 30.300 0.125 0.000 1.026 53 R HN 0.687 nan 8.270 nan 0.000 0.514 54 T N -1.418 113.128 114.554 -0.013 0.000 2.940 54 T HA 0.237 4.587 4.350 -0.000 0.000 0.288 54 T C 0.892 175.347 174.700 -0.408 0.000 1.033 54 T CA -0.829 61.210 62.100 -0.101 0.000 1.033 54 T CB 2.039 70.897 68.868 -0.016 0.000 1.079 54 T HN -0.039 nan 8.240 nan 0.000 0.496 55 L N 1.074 122.086 121.223 -0.352 0.000 2.081 55 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 55 L C 2.116 178.882 176.870 -0.174 0.000 1.080 55 L CA 1.835 56.448 54.840 -0.378 0.000 0.754 55 L CB -1.372 40.710 42.059 0.038 0.000 0.893 55 L HN 0.869 nan 8.230 nan 0.000 0.433 56 Y N 0.449 120.627 120.300 -0.203 0.000 2.128 56 Y HA -0.295 4.254 4.550 -0.000 0.000 0.284 56 Y C 2.263 178.106 175.900 -0.095 0.000 1.154 56 Y CA 2.116 60.133 58.100 -0.138 0.000 1.149 56 Y CB -0.303 38.060 38.460 -0.162 0.000 0.976 56 Y HN 0.326 nan 8.280 nan 0.000 0.505 57 D N -0.928 119.492 120.400 0.034 0.000 2.158 57 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 57 D C 1.829 178.126 176.300 -0.004 0.000 0.995 57 D CA 1.718 55.735 54.000 0.027 0.000 0.846 57 D CB -0.727 40.101 40.800 0.047 0.000 0.941 57 D HN 0.500 nan 8.370 nan 0.000 0.456 58 Y N 1.070 121.242 120.300 -0.212 0.000 2.373 58 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 58 Y C 1.814 177.672 175.900 -0.071 0.000 1.129 58 Y CA 1.152 59.201 58.100 -0.085 0.000 1.226 58 Y CB -0.054 38.356 38.460 -0.082 0.000 1.000 58 Y HN -0.138 nan 8.280 nan 0.000 0.549 59 T N 1.107 115.526 114.554 -0.226 0.000 3.107 59 T HA 0.005 4.355 4.350 -0.000 0.000 0.249 59 T C 1.712 176.198 174.700 -0.357 0.000 1.096 59 T CA 0.387 62.300 62.100 -0.311 0.000 1.012 59 T CB -0.241 68.498 68.868 -0.215 0.000 0.977 59 T HN 0.199 nan 8.240 nan 0.000 0.527 60 L N 2.683 123.689 121.223 -0.362 0.000 1.991 60 L HA -0.108 4.232 4.340 -0.000 0.000 0.221 60 L C -0.878 175.878 176.870 -0.189 0.000 1.079 60 L CA 2.416 57.068 54.840 -0.314 0.000 0.778 60 L CB -1.332 40.637 42.059 -0.150 0.000 0.893 60 L HN 0.117 nan 8.230 nan 0.000 0.437 61 P HA -0.154 nan 4.420 nan 0.000 0.214 61 P C 0.824 178.063 177.300 -0.102 0.000 1.163 61 P CA 1.009 64.054 63.100 -0.092 0.000 0.889 61 P CB -0.219 31.439 31.700 -0.071 0.000 0.790 68 S N 0.730 116.338 115.700 -0.155 0.000 2.575 68 S HA 0.336 4.806 4.470 -0.000 0.000 0.215 68 S C 0.622 175.166 174.600 -0.093 0.000 0.966 68 S CA -0.220 57.926 58.200 -0.090 0.000 0.911 68 S CB -0.009 63.157 63.200 -0.056 0.000 0.780 68 S HN 0.213 nan 8.310 nan 0.000 0.514 69 L N 2.030 123.165 121.223 -0.147 0.000 2.461 69 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 69 L C 0.685 177.502 176.870 -0.088 0.000 1.197 69 L CA -0.238 54.532 54.840 -0.117 0.000 0.836 69 L CB 0.348 42.302 42.059 -0.176 0.000 1.105 69 L HN 0.105 nan 8.230 nan 0.000 0.477 70 S N 0.858 116.522 115.700 -0.058 0.000 2.655 70 S HA 0.260 4.730 4.470 -0.000 0.000 0.265 70 S C 1.089 175.658 174.600 -0.050 0.000 1.240 70 S CA -0.132 58.042 58.200 -0.043 0.000 0.986 70 S CB 1.559 64.742 63.200 -0.028 0.000 0.985 70 S HN 0.739 nan 8.310 nan 0.000 0.562 71 A N 1.191 123.989 122.820 -0.036 0.000 1.933 71 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 71 A C 1.221 178.778 177.584 -0.045 0.000 1.175 71 A CA 1.613 53.630 52.037 -0.034 0.000 0.628 71 A CB -0.423 18.564 19.000 -0.020 0.000 0.814 71 A HN 0.844 nan 8.150 nan 0.000 0.444 72 D N -1.086 119.292 120.400 -0.038 0.000 2.755 72 D HA 0.114 4.754 4.640 -0.000 0.000 0.257 72 D C -0.242 176.035 176.300 -0.039 0.000 1.291 72 D CA -0.117 53.861 54.000 -0.037 0.000 0.836 72 D CB 0.130 40.920 40.800 -0.016 0.000 1.059 72 D HN 0.241 nan 8.370 nan 0.000 0.486 73 E N 1.273 121.435 120.200 -0.064 0.000 2.518 73 E HA 0.230 4.580 4.350 -0.000 0.000 0.240 73 E C -0.974 175.555 176.600 -0.118 0.000 0.996 73 E CA -0.491 55.877 56.400 -0.053 0.000 0.768 73 E CB 0.952 30.639 29.700 -0.021 0.000 1.329 73 E HN -0.033 nan 8.360 nan 0.000 0.408 74 K N 0.400 120.684 120.400 -0.193 0.000 2.090 74 K HA 0.512 4.832 4.320 -0.000 0.000 0.249 74 K C 0.147 176.619 176.600 -0.213 0.000 0.995 74 K CA -0.547 55.525 56.287 -0.358 0.000 0.914 74 K CB 1.385 33.307 32.500 -0.962 0.000 1.057 74 K HN 0.315 nan 8.250 nan 0.000 0.462 75 V N -2.337 117.425 119.914 -0.253 0.000 3.156 75 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 75 V C -0.894 175.065 176.094 -0.225 0.000 1.234 75 V CA -1.040 61.106 62.300 -0.258 0.000 1.065 75 V CB 1.691 33.262 31.823 -0.421 0.000 1.088 75 V HN 0.581 nan 8.190 nan 0.000 0.451 76 I N 1.818 122.191 120.570 -0.328 0.000 2.420 76 I HA 0.424 4.594 4.170 -0.000 0.000 0.282 76 I C -0.528 175.461 176.117 -0.214 0.000 1.019 76 I CA -0.314 60.815 61.300 -0.286 0.000 1.130 76 I CB 1.544 39.236 38.000 -0.513 0.000 1.262 76 I HN 0.447 nan 8.210 nan 0.000 0.454 77 L N 6.788 127.887 121.223 -0.207 0.000 2.380 77 L HA 0.445 4.785 4.340 -0.000 0.000 0.273 77 L C -0.496 176.232 176.870 -0.237 0.000 1.138 77 L CA -0.476 54.231 54.840 -0.222 0.000 0.832 77 L CB 1.249 43.169 42.059 -0.232 0.000 1.124 77 L HN 0.318 nan 8.230 nan 0.000 0.454 78 V N 2.752 122.523 119.914 -0.239 0.000 2.462 78 V HA 0.489 4.609 4.120 -0.000 0.000 0.288 78 V C 0.273 176.258 176.094 -0.181 0.000 1.020 78 V CA -0.547 61.609 62.300 -0.240 0.000 0.857 78 V CB 1.558 33.215 31.823 -0.277 0.000 1.013 78 V HN 0.863 nan 8.190 nan 0.000 0.431 79 G N 2.174 110.875 108.800 -0.166 0.000 2.415 79 G HA2 0.548 4.508 3.960 -0.000 0.000 0.327 79 G HA3 0.548 4.508 3.960 -0.000 0.000 0.327 79 G C -1.103 173.876 174.900 0.133 0.000 1.182 79 G CA -0.348 44.754 45.100 0.002 0.000 0.924 79 G HN 0.694 nan 8.290 nan 0.000 0.470 80 H N 2.189 121.356 119.070 0.162 0.000 2.457 80 H HA 0.469 5.025 4.556 -0.000 0.000 0.335 80 H C 0.987 176.362 175.328 0.079 0.000 1.115 80 H CA 0.431 56.517 56.048 0.062 0.000 1.219 80 H CB 1.848 31.593 29.762 -0.028 0.000 1.471 80 H HN 0.673 nan 8.280 nan 0.000 0.491 81 S N 2.551 117.964 115.700 -0.479 0.000 4.155 81 S HA -0.358 4.112 4.470 -0.000 0.000 0.539 81 S C 1.658 176.409 174.600 0.250 0.000 1.841 81 S CA 1.976 60.063 58.200 -0.188 0.000 4.215 81 S CB -1.207 62.056 63.200 0.104 0.000 0.531 81 S HN 0.645 nan 8.310 nan 0.000 0.461 82 L N 2.955 124.501 121.223 0.538 0.000 2.275 82 L HA 0.232 4.572 4.340 -0.000 0.000 0.215 82 L C 2.319 179.505 176.870 0.527 0.000 1.119 82 L CA 2.442 57.695 54.840 0.689 0.000 0.790 82 L CB -1.234 41.184 42.059 0.599 0.000 0.919 82 L HN 0.626 nan 8.230 nan 0.000 0.443 83 G N -0.497 108.544 108.800 0.403 0.000 2.499 83 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.221 83 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.221 83 G C 1.000 176.059 174.900 0.264 0.000 1.109 83 G CA 0.513 45.780 45.100 0.279 0.000 0.749 83 G HN 0.623 nan 8.290 nan 0.000 0.568 87 L N 1.870 123.162 121.223 0.116 0.000 2.042 87 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 87 L C 2.440 179.407 176.870 0.161 0.000 1.076 87 L CA 2.278 57.154 54.840 0.059 0.000 0.749 87 L CB -1.152 40.854 42.059 -0.089 0.000 0.893 87 L HN 0.390 nan 8.230 nan 0.000 0.432 88 G N -0.625 108.292 108.800 0.195 0.000 2.545 88 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 88 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 88 G C 1.591 176.635 174.900 0.239 0.000 1.218 88 G CA 0.944 46.023 45.100 -0.036 0.000 0.787 88 G HN 0.261 nan 8.290 nan 0.000 0.571 89 L N 1.559 123.050 121.223 0.446 0.000 2.089 89 L HA 0.089 4.429 4.340 -0.000 0.000 0.213 89 L C 2.506 179.536 176.870 0.266 0.000 1.079 89 L CA 1.074 56.168 54.840 0.423 0.000 0.758 89 L CB -0.981 41.238 42.059 0.266 0.000 0.891 89 L HN 0.373 nan 8.230 nan 0.000 0.433 93 K N -0.816 119.541 120.400 -0.072 0.000 2.244 93 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 93 K C -0.202 176.012 176.600 -0.643 0.000 1.052 93 K CA 0.651 56.678 56.287 -0.433 0.000 0.980 93 K CB 0.410 32.507 32.500 -0.672 0.000 0.838 93 K HN 0.041 nan 8.250 nan 0.000 0.481 94 Y N 0.278 120.596 120.300 0.030 0.000 2.577 94 Y HA 0.248 4.798 4.550 -0.000 0.000 0.307 94 Y C -2.099 173.782 175.900 -0.032 0.000 0.940 94 Y CA -1.983 56.111 58.100 -0.009 0.000 1.132 94 Y CB 0.961 39.403 38.460 -0.030 0.000 1.184 94 Y HN 0.089 nan 8.280 nan 0.000 0.611 95 P HA -0.244 nan 4.420 nan 0.000 0.220 95 P C 1.010 178.303 177.300 -0.012 0.000 1.144 95 P CA 1.518 64.626 63.100 0.014 0.000 0.800 95 P CB 0.435 32.139 31.700 0.006 0.000 0.772 96 Q N 0.230 120.032 119.800 0.003 0.000 2.403 96 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 96 Q C 0.990 176.939 176.000 -0.084 0.000 0.932 96 Q CA 0.731 56.513 55.803 -0.034 0.000 0.945 96 Q CB -0.172 28.557 28.738 -0.014 0.000 1.045 96 Q HN 0.264 nan 8.270 nan 0.000 0.511 97 K N 0.662 121.018 120.400 -0.073 0.000 2.387 97 K HA 0.400 4.720 4.320 -0.000 0.000 0.203 97 K C -0.216 176.254 176.600 -0.215 0.000 1.030 97 K CA -0.058 56.139 56.287 -0.150 0.000 1.099 97 K CB 0.943 33.382 32.500 -0.103 0.000 0.863 97 K HN 0.132 nan 8.250 nan 0.000 0.529 98 I N 0.776 121.235 120.570 -0.184 0.000 2.420 98 I HA 0.175 4.345 4.170 -0.000 0.000 0.282 98 I C 0.397 176.437 176.117 -0.129 0.000 1.019 98 I CA -0.758 60.440 61.300 -0.171 0.000 1.130 98 I CB 0.856 38.785 38.000 -0.118 0.000 1.262 98 I HN 0.038 nan 8.210 nan 0.000 0.454 99 Y N 4.685 124.908 120.300 -0.127 0.000 2.256 99 Y HA -0.002 4.548 4.550 -0.000 0.000 0.288 99 Y C 1.276 177.102 175.900 -0.124 0.000 1.155 99 Y CA 0.620 58.660 58.100 -0.100 0.000 1.203 99 Y CB 0.310 38.706 38.460 -0.108 0.000 0.980 99 Y HN 0.735 nan 8.280 nan 0.000 0.530 100 A N -1.008 121.796 122.820 -0.028 0.000 2.586 100 A HA 0.651 4.971 4.320 -0.000 0.000 0.298 100 A C -1.702 175.763 177.584 -0.199 0.000 1.013 100 A CA -0.341 51.584 52.037 -0.187 0.000 0.707 100 A CB -0.150 18.622 19.000 -0.380 0.000 1.276 100 A HN 0.106 nan 8.150 nan 0.000 0.414 101 A N 1.051 123.741 122.820 -0.216 0.000 2.288 101 A HA 0.706 5.026 4.320 -0.000 0.000 0.320 101 A C -0.524 176.869 177.584 -0.319 0.000 1.217 101 A CA -0.454 51.409 52.037 -0.290 0.000 0.840 101 A CB 0.746 19.575 19.000 -0.286 0.000 1.179 101 A HN 1.653 nan 8.150 nan 0.000 0.504 102 V N 2.594 122.274 119.914 -0.389 0.000 2.417 102 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 102 V C -1.053 174.766 176.094 -0.458 0.000 1.024 102 V CA -0.202 61.934 62.300 -0.274 0.000 0.861 102 V CB 0.782 32.515 31.823 -0.150 0.000 0.985 102 V HN 0.697 nan 8.190 nan 0.000 0.436 103 F N 5.337 125.185 119.950 -0.170 0.000 2.291 103 F HA 0.474 5.001 4.527 -0.000 0.000 0.368 103 F C -0.068 175.386 175.800 -0.576 0.000 1.085 103 F CA -0.581 57.251 58.000 -0.279 0.000 1.165 103 F CB 1.225 40.110 39.000 -0.192 0.000 1.429 103 F HN 0.351 nan 8.300 nan 0.000 0.503 104 L N 4.091 125.174 121.223 -0.234 0.000 2.283 104 L HA 0.626 4.966 4.340 -0.000 0.000 0.287 104 L C 0.922 177.610 176.870 -0.304 0.000 1.073 104 L CA -0.206 54.495 54.840 -0.233 0.000 0.822 104 L CB 0.277 42.321 42.059 -0.025 0.000 1.186 104 L HN 0.756 nan 8.230 nan 0.000 0.436 105 A N 3.541 126.156 122.820 -0.342 0.000 2.715 105 A HA -0.023 4.297 4.320 -0.000 0.000 0.301 105 A C 0.738 178.168 177.584 -0.257 0.000 1.515 105 A CA 1.312 53.229 52.037 -0.201 0.000 0.816 105 A CB -2.122 16.748 19.000 -0.217 0.000 1.004 105 A HN 1.549 nan 8.150 nan 0.000 0.483 106 A N -1.301 121.406 122.820 -0.188 0.000 2.373 106 A HA 0.951 5.271 4.320 -0.000 0.000 0.291 106 A C -0.000 177.599 177.584 0.025 0.000 1.171 106 A CA -0.621 51.347 52.037 -0.116 0.000 0.922 106 A CB 0.572 19.619 19.000 0.078 0.000 1.400 106 A HN 0.742 nan 8.150 nan 0.000 0.474 110 D N -1.429 119.040 120.400 0.115 0.000 2.689 110 D HA 0.418 5.058 4.640 -0.000 0.000 0.255 110 D C -0.098 176.204 176.300 0.004 0.000 1.113 110 D CA -0.391 53.659 54.000 0.082 0.000 1.115 110 D CB 1.131 41.980 40.800 0.082 0.000 1.334 110 D HN 0.138 nan 8.370 nan 0.000 0.621 111 S N -1.185 114.543 115.700 0.047 0.000 2.505 111 S HA 0.133 4.603 4.470 -0.000 0.000 0.216 111 S C 1.737 176.303 174.600 -0.057 0.000 1.018 111 S CA -0.081 58.151 58.200 0.053 0.000 0.911 111 S CB 0.354 63.657 63.200 0.171 0.000 0.818 111 S HN 0.407 nan 8.310 nan 0.000 0.497 112 V N 1.880 121.680 119.914 -0.190 0.000 2.278 112 V HA 0.015 4.135 4.120 -0.000 0.000 0.238 112 V C 0.969 176.854 176.094 -0.348 0.000 1.039 112 V CA 0.886 62.987 62.300 -0.332 0.000 1.017 112 V CB -0.746 30.742 31.823 -0.559 0.000 0.657 112 V HN 0.463 nan 8.190 nan 0.000 0.462 113 H N 1.204 120.113 119.070 -0.269 0.000 2.730 113 H HA 0.178 4.734 4.556 -0.000 0.000 0.376 113 H C 0.074 175.319 175.328 -0.140 0.000 1.299 113 H CA -0.204 55.646 56.048 -0.329 0.000 1.447 113 H CB -0.041 29.162 29.762 -0.930 0.000 1.493 113 H HN 0.298 nan 8.280 nan 0.000 0.619 114 N N -0.135 118.610 118.700 0.075 0.000 2.371 114 N HA -0.051 4.689 4.740 -0.000 0.000 0.243 114 N C 1.142 176.693 175.510 0.067 0.000 1.287 114 N CA 0.008 53.060 53.050 0.003 0.000 0.911 114 N CB 0.564 39.050 38.487 -0.001 0.000 1.142 114 N HN 0.454 nan 8.380 nan 0.000 0.451 115 S N -0.009 115.639 115.700 -0.087 0.000 2.419 115 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 115 S C 1.890 176.602 174.600 0.187 0.000 1.016 115 S CA 1.288 59.503 58.200 0.025 0.000 0.974 115 S CB -0.196 62.852 63.200 -0.253 0.000 0.786 115 S HN 0.753 nan 8.310 nan 0.000 0.492 116 S N 0.978 116.756 115.700 0.130 0.000 2.522 116 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 116 S C 1.429 176.151 174.600 0.203 0.000 0.986 116 S CA -0.030 58.255 58.200 0.142 0.000 0.929 116 S CB -0.676 62.570 63.200 0.077 0.000 0.769 116 S HN 0.391 nan 8.310 nan 0.000 0.529 117 F N 4.105 124.123 119.950 0.113 0.000 2.032 117 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 117 F C 2.361 178.285 175.800 0.206 0.000 1.125 117 F CA 2.582 60.662 58.000 0.133 0.000 1.202 117 F CB -1.023 38.071 39.000 0.157 0.000 0.958 117 F HN 0.178 nan 8.300 nan 0.000 0.491 118 V N -0.200 119.949 119.914 0.392 0.000 2.250 118 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 118 V C 2.362 178.646 176.094 0.317 0.000 1.060 118 V CA 2.383 64.930 62.300 0.411 0.000 1.030 118 V CB -1.534 30.605 31.823 0.527 0.000 0.643 118 V HN 0.542 nan 8.190 nan 0.000 0.445 119 L N -0.200 121.100 121.223 0.128 0.000 2.027 119 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 119 L C 2.920 179.811 176.870 0.035 0.000 1.074 119 L CA 2.191 57.020 54.840 -0.018 0.000 0.745 119 L CB -0.858 41.115 42.059 -0.144 0.000 0.898 119 L HN 0.365 nan 8.230 nan 0.000 0.433 120 E N -0.276 119.922 120.200 -0.004 0.000 2.097 120 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 120 E C 2.342 178.870 176.600 -0.120 0.000 1.000 120 E CA 1.174 57.541 56.400 -0.054 0.000 0.804 120 E CB -0.010 29.664 29.700 -0.044 0.000 0.740 120 E HN 0.451 nan 8.360 nan 0.000 0.454 121 Q N -0.307 119.382 119.800 -0.186 0.000 2.079 121 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 121 Q C 2.021 177.893 176.000 -0.214 0.000 0.974 121 Q CA 1.068 56.716 55.803 -0.258 0.000 0.840 121 Q CB -0.555 27.952 28.738 -0.385 0.000 0.898 121 Q HN 0.423 nan 8.270 nan 0.000 0.430 122 Y N 2.550 122.646 120.300 -0.341 0.000 2.151 122 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 122 Y C 1.662 177.349 175.900 -0.355 0.000 1.166 122 Y CA 1.773 59.466 58.100 -0.678 0.000 1.163 122 Y CB -0.369 37.839 38.460 -0.420 0.000 0.974 122 Y HN 0.164 nan 8.280 nan 0.000 0.511 123 N N 0.469 119.030 118.700 -0.231 0.000 2.025 123 N HA -0.184 4.556 4.740 -0.000 0.000 0.194 123 N C 1.648 177.009 175.510 -0.248 0.000 1.044 123 N CA 2.043 54.968 53.050 -0.210 0.000 0.851 123 N CB -0.485 37.953 38.487 -0.083 0.000 1.036 123 N HN 0.484 nan 8.380 nan 0.000 0.422 124 E N -0.069 120.004 120.200 -0.211 0.000 2.333 124 E HA -0.127 4.223 4.350 -0.000 0.000 0.200 124 E C 0.703 177.172 176.600 -0.218 0.000 1.010 124 E CA 0.704 56.993 56.400 -0.185 0.000 0.841 124 E CB -0.009 29.593 29.700 -0.164 0.000 0.757 124 E HN 0.332 nan 8.360 nan 0.000 0.508 125 R N 0.095 120.409 120.500 -0.310 0.000 2.586 125 R HA 0.173 4.513 4.340 -0.000 0.000 0.336 125 R C -0.536 175.539 176.300 -0.375 0.000 1.060 125 R CA 0.094 56.012 56.100 -0.304 0.000 1.079 125 R CB 1.097 31.217 30.300 -0.300 0.000 1.317 125 R HN -0.131 nan 8.270 nan 0.000 0.568 126 T N 2.258 116.576 114.554 -0.395 0.000 3.237 126 T HA 0.245 4.595 4.350 -0.000 0.000 0.319 126 T C -2.690 171.864 174.700 -0.244 0.000 1.037 126 T CA -1.148 60.700 62.100 -0.421 0.000 1.048 126 T CB 2.632 71.023 68.868 -0.795 0.000 1.081 126 T HN -0.029 nan 8.240 nan 0.000 0.455 127 P HA 0.333 nan 4.420 nan 0.000 0.272 127 P C 0.630 177.941 177.300 0.018 0.000 1.230 127 P CA -0.428 62.632 63.100 -0.067 0.000 0.788 127 P CB 0.803 32.469 31.700 -0.057 0.000 0.949 128 A N 2.210 125.087 122.820 0.094 0.000 2.015 128 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 128 A C 1.588 179.332 177.584 0.266 0.000 1.163 128 A CA 1.507 53.689 52.037 0.241 0.000 0.646 128 A CB -1.015 18.059 19.000 0.125 0.000 0.806 128 A HN 0.679 nan 8.150 nan 0.000 0.448 129 E N 0.074 120.352 120.200 0.130 0.000 2.512 129 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 129 E C 1.284 177.944 176.600 0.100 0.000 1.083 129 E CA 0.594 57.060 56.400 0.112 0.000 0.873 129 E CB -0.355 29.378 29.700 0.055 0.000 0.897 129 E HN 0.533 nan 8.360 nan 0.000 0.514 130 N N 0.041 118.778 118.700 0.061 0.000 2.395 130 N HA -0.042 4.698 4.740 -0.000 0.000 0.175 130 N C 0.126 175.702 175.510 0.111 0.000 1.029 130 N CA 0.472 53.505 53.050 -0.029 0.000 0.897 130 N CB 0.013 38.358 38.487 -0.236 0.000 0.991 130 N HN 0.345 nan 8.380 nan 0.000 0.441 131 W N 2.243 123.681 121.300 0.231 0.000 3.204 131 W HA 0.261 4.921 4.660 -0.000 0.000 0.249 131 W C 1.305 177.920 176.519 0.161 0.000 1.322 131 W CA -0.411 57.033 57.345 0.166 0.000 1.593 131 W CB -0.440 29.120 29.460 0.166 0.000 1.122 131 W HN -0.061 nan 8.180 nan 0.000 0.710 132 L N 0.546 122.006 121.223 0.395 0.000 5.334 132 L HA -0.453 3.887 4.340 -0.000 0.000 0.053 132 L C 1.807 178.786 176.870 0.182 0.000 2.649 132 L CA 1.841 56.834 54.840 0.255 0.000 1.695 132 L CB -1.191 41.032 42.059 0.273 0.000 2.744 132 L HN 0.128 nan 8.230 nan 0.000 0.899 133 D N -0.625 119.862 120.400 0.144 0.000 2.325 133 D HA 0.049 4.689 4.640 -0.000 0.000 0.234 133 D C 0.443 176.734 176.300 -0.014 0.000 1.122 133 D CA 0.222 54.256 54.000 0.056 0.000 0.850 133 D CB -0.452 40.364 40.800 0.027 0.000 0.921 133 D HN 0.339 nan 8.370 nan 0.000 0.513 134 T N 0.937 115.467 114.554 -0.039 0.000 2.940 134 T HA 0.088 4.438 4.350 -0.000 0.000 0.309 134 T C -0.032 174.430 174.700 -0.396 0.000 1.056 134 T CA 0.082 62.021 62.100 -0.269 0.000 1.137 134 T CB 1.076 69.687 68.868 -0.429 0.000 0.976 134 T HN 0.113 nan 8.240 nan 0.000 0.547 135 Q N 1.403 120.922 119.800 -0.469 0.000 2.245 135 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 135 Q C -1.743 173.906 176.000 -0.586 0.000 0.942 135 Q CA -0.470 55.125 55.803 -0.347 0.000 0.896 135 Q CB 0.630 29.306 28.738 -0.103 0.000 1.272 135 Q HN 0.561 nan 8.270 nan 0.000 0.442 136 F N 4.183 124.062 119.950 -0.118 0.000 2.676 136 F HA 0.411 4.938 4.527 -0.000 0.000 0.371 136 F C -0.994 174.753 175.800 -0.088 0.000 1.141 136 F CA -0.441 57.467 58.000 -0.154 0.000 1.133 136 F CB 0.709 39.569 39.000 -0.235 0.000 1.376 136 F HN 0.338 nan 8.300 nan 0.000 0.491 137 L N 5.429 126.704 121.223 0.086 0.000 2.325 137 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 137 L C -2.290 174.652 176.870 0.120 0.000 1.023 137 L CA -1.977 52.908 54.840 0.075 0.000 0.811 137 L CB 1.933 44.018 42.059 0.043 0.000 1.249 137 L HN 0.217 nan 8.230 nan 0.000 0.431 138 P HA 0.200 nan 4.420 nan 0.000 0.284 138 P C -1.208 176.193 177.300 0.167 0.000 1.258 138 P CA -0.209 62.933 63.100 0.071 0.000 0.824 138 P CB 1.110 32.807 31.700 -0.005 0.000 1.038 139 Y N -1.236 119.055 120.300 -0.015 0.000 2.888 139 Y HA 0.543 5.093 4.550 -0.000 0.000 0.260 139 Y C 0.703 176.605 175.900 0.004 0.000 1.113 139 Y CA -0.531 57.564 58.100 -0.008 0.000 1.237 139 Y CB -0.392 38.061 38.460 -0.011 0.000 1.307 139 Y HN 0.349 nan 8.280 nan 0.000 0.580 140 G N 1.365 110.030 108.800 -0.225 0.000 3.434 140 G HA2 0.622 4.582 3.960 -0.000 0.000 0.192 140 G HA3 0.622 4.582 3.960 -0.000 0.000 0.192 140 G C -0.410 174.444 174.900 -0.077 0.000 1.704 140 G CA 0.017 45.001 45.100 -0.194 0.000 0.936 140 G HN 0.676 nan 8.290 nan 0.000 0.623 141 S N -1.514 114.140 115.700 -0.077 0.000 2.643 141 S HA 0.428 4.897 4.470 -0.000 0.000 0.266 141 S C -2.624 171.948 174.600 -0.045 0.000 1.130 141 S CA -0.249 57.925 58.200 -0.044 0.000 0.817 141 S CB 1.669 64.853 63.200 -0.026 0.000 1.107 141 S HN 0.326 nan 8.310 nan 0.000 0.471 142 P HA -0.073 nan 4.420 nan 0.000 0.228 142 P C 0.733 178.016 177.300 -0.029 0.000 1.151 142 P CA 1.584 64.666 63.100 -0.031 0.000 0.770 142 P CB -0.166 31.520 31.700 -0.023 0.000 0.786 143 E N 0.251 120.435 120.200 -0.027 0.000 2.340 143 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 143 E C 1.069 177.653 176.600 -0.027 0.000 0.961 143 E CA 0.067 56.453 56.400 -0.023 0.000 0.905 143 E CB -0.131 29.559 29.700 -0.016 0.000 0.884 143 E HN 0.130 nan 8.360 nan 0.000 0.491 144 E N 1.819 121.996 120.200 -0.038 0.000 3.626 144 E HA 0.196 4.546 4.350 -0.000 0.000 0.245 144 E C -2.503 174.042 176.600 -0.091 0.000 1.236 144 E CA -2.522 53.848 56.400 -0.049 0.000 1.072 144 E CB 0.901 30.579 29.700 -0.036 0.000 1.309 144 E HN 0.061 nan 8.360 nan 0.000 0.400 145 P HA 0.063 nan 4.420 nan 0.000 0.270 145 P C -0.575 176.606 177.300 -0.198 0.000 1.242 145 P CA 0.244 63.266 63.100 -0.131 0.000 0.768 145 P CB 0.665 32.310 31.700 -0.092 0.000 0.820 146 L N 3.544 124.549 121.223 -0.364 0.000 2.362 146 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 146 L C 0.464 177.004 176.870 -0.549 0.000 1.002 146 L CA -0.448 54.030 54.840 -0.604 0.000 0.818 146 L CB 2.243 43.543 42.059 -1.264 0.000 1.298 146 L HN 0.222 nan 8.230 nan 0.000 0.420 147 T N 0.512 114.920 114.554 -0.243 0.000 2.824 147 T HA 0.481 4.831 4.350 -0.000 0.000 0.282 147 T C -0.136 174.670 174.700 0.176 0.000 0.993 147 T CA -0.643 61.456 62.100 -0.002 0.000 0.967 147 T CB 1.872 70.706 68.868 -0.056 0.000 0.960 147 T HN 0.738 nan 8.240 nan 0.000 0.441 151 F N 3.796 123.712 119.950 -0.057 0.000 2.529 151 F HA 0.517 5.044 4.527 -0.000 0.000 0.365 151 F C 1.298 176.852 175.800 -0.409 0.000 1.102 151 F CA 0.354 58.269 58.000 -0.142 0.000 1.271 151 F CB 0.389 39.511 39.000 0.204 0.000 1.120 151 F HN 0.545 nan 8.300 nan 0.000 0.579 152 G N 2.827 111.624 108.800 -0.006 0.000 2.461 152 G HA2 0.460 4.420 3.960 -0.000 0.000 0.329 152 G HA3 0.460 4.420 3.960 -0.000 0.000 0.329 152 G C -1.940 172.976 174.900 0.028 0.000 1.170 152 G CA -1.467 43.559 45.100 -0.122 0.000 0.935 152 G HN 0.385 nan 8.290 nan 0.000 0.492 153 P HA -0.156 nan 4.420 nan 0.000 0.216 153 P C 1.297 178.645 177.300 0.080 0.000 1.150 153 P CA 1.080 64.184 63.100 0.006 0.000 0.843 153 P CB 0.331 32.017 31.700 -0.024 0.000 0.787 154 K N -0.555 119.899 120.400 0.089 0.000 2.025 154 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 154 K C 2.163 178.873 176.600 0.185 0.000 1.049 154 K CA 1.072 57.421 56.287 0.105 0.000 0.933 154 K CB -1.451 31.055 32.500 0.009 0.000 0.714 154 K HN 0.228 nan 8.250 nan 0.000 0.438 155 F N 1.335 121.318 119.950 0.056 0.000 2.206 155 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 155 F C 1.986 177.833 175.800 0.079 0.000 1.090 155 F CA 0.566 58.616 58.000 0.083 0.000 1.323 155 F CB -0.117 38.965 39.000 0.136 0.000 1.028 155 F HN -0.124 nan 8.300 nan 0.000 0.492 156 L N 0.630 121.984 121.223 0.220 0.000 2.012 156 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 156 L C 2.516 179.443 176.870 0.094 0.000 1.073 156 L CA 2.209 57.127 54.840 0.129 0.000 0.748 156 L CB -1.338 40.773 42.059 0.087 0.000 0.891 156 L HN 0.211 nan 8.230 nan 0.000 0.431 157 A N -2.391 120.469 122.820 0.067 0.000 1.975 157 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 157 A C 2.027 179.594 177.584 -0.027 0.000 1.170 157 A CA 1.157 53.218 52.037 0.040 0.000 0.656 157 A CB -0.687 18.311 19.000 -0.004 0.000 0.821 157 A HN 0.571 nan 8.150 nan 0.000 0.449 158 H N -0.538 118.484 119.070 -0.079 0.000 2.448 158 H HA 0.134 4.690 4.556 -0.000 0.000 0.292 158 H C 1.592 176.794 175.328 -0.210 0.000 1.035 158 H CA 1.386 57.368 56.048 -0.110 0.000 1.349 158 H CB 0.356 30.069 29.762 -0.082 0.000 1.425 158 H HN 0.215 nan 8.280 nan 0.000 0.539 159 K N -0.230 119.990 120.400 -0.300 0.000 2.370 159 K HA 0.230 4.550 4.320 -0.000 0.000 0.194 159 K C 1.411 177.764 176.600 -0.412 0.000 1.070 159 K CA 0.345 56.323 56.287 -0.516 0.000 0.998 159 K CB 1.024 32.812 32.500 -1.187 0.000 0.911 159 K HN 0.267 nan 8.250 nan 0.000 0.533 160 L N -1.450 119.615 121.223 -0.263 0.000 2.515 160 L HA 0.160 4.500 4.340 -0.000 0.000 0.202 160 L C 0.919 177.742 176.870 -0.077 0.000 1.056 160 L CA 0.364 55.147 54.840 -0.096 0.000 0.847 160 L CB -0.025 42.067 42.059 0.054 0.000 1.131 160 L HN -0.063 nan 8.230 nan 0.000 0.484 161 Y N 1.462 121.726 120.300 -0.060 0.000 2.607 161 Y HA 0.077 4.627 4.550 -0.000 0.000 0.266 161 Y C 2.310 178.173 175.900 -0.062 0.000 1.178 161 Y CA -0.780 57.302 58.100 -0.030 0.000 1.226 161 Y CB -0.286 38.176 38.460 0.003 0.000 1.144 161 Y HN 0.211 nan 8.280 nan 0.000 0.528 162 Q N 0.664 120.474 119.800 0.017 0.000 2.268 162 Q HA -0.198 4.142 4.340 -0.000 0.000 0.210 162 Q C 0.830 176.813 176.000 -0.029 0.000 0.988 162 Q CA 1.936 57.711 55.803 -0.047 0.000 0.883 162 Q CB -0.373 28.316 28.738 -0.082 0.000 0.911 162 Q HN 0.586 nan 8.270 nan 0.000 0.430 163 L N 0.024 121.236 121.223 -0.018 0.000 2.693 163 L HA 0.206 4.546 4.340 -0.000 0.000 0.235 163 L C 0.888 177.760 176.870 0.002 0.000 1.127 163 L CA -0.563 54.267 54.840 -0.016 0.000 0.914 163 L CB 0.627 42.669 42.059 -0.029 0.000 1.193 163 L HN 0.182 nan 8.230 nan 0.000 0.502 164 C N -0.241 119.082 119.300 0.038 0.000 2.574 164 C HA 0.322 4.782 4.460 -0.000 0.000 0.335 164 C C 1.363 176.410 174.990 0.095 0.000 1.493 164 C CA -0.665 58.401 59.018 0.080 0.000 2.217 164 C CB 1.217 29.064 27.740 0.178 0.000 2.056 164 C HN 0.489 nan 8.230 nan 0.000 0.607 165 S N 1.449 117.216 115.700 0.112 0.000 2.646 165 S HA 0.324 4.794 4.470 -0.000 0.000 0.276 165 S C -1.731 172.914 174.600 0.076 0.000 1.222 165 S CA -0.716 57.531 58.200 0.078 0.000 1.014 165 S CB 0.991 64.235 63.200 0.073 0.000 0.991 165 S HN 0.634 nan 8.310 nan 0.000 0.533 166 P HA -0.103 nan 4.420 nan 0.000 0.216 166 P C 0.822 178.127 177.300 0.008 0.000 1.150 166 P CA 1.270 64.377 63.100 0.012 0.000 0.837 166 P CB 0.015 31.716 31.700 0.001 0.000 0.786 167 E N 0.404 120.620 120.200 0.028 0.000 2.031 167 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 167 E C 1.886 178.512 176.600 0.044 0.000 0.994 167 E CA 1.392 57.807 56.400 0.026 0.000 0.800 167 E CB -1.146 28.581 29.700 0.047 0.000 0.752 167 E HN 0.195 nan 8.360 nan 0.000 0.447 168 D N -0.271 120.200 120.400 0.117 0.000 2.221 168 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 168 D C 1.760 178.116 176.300 0.092 0.000 0.982 168 D CA 0.468 54.595 54.000 0.211 0.000 0.857 168 D CB -0.107 40.890 40.800 0.329 0.000 0.934 168 D HN 0.071 nan 8.370 nan 0.000 0.475 169 L N 0.490 121.695 121.223 -0.030 0.000 2.044 169 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 169 L C 2.028 178.762 176.870 -0.227 0.000 1.075 169 L CA 1.685 56.359 54.840 -0.276 0.000 0.747 169 L CB -0.806 41.160 42.059 -0.155 0.000 0.903 169 L HN -0.035 nan 8.230 nan 0.000 0.435 170 A N -0.581 122.163 122.820 -0.126 0.000 2.019 170 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 170 A C 2.206 179.692 177.584 -0.163 0.000 1.164 170 A CA 1.826 53.788 52.037 -0.124 0.000 0.644 170 A CB -0.932 18.016 19.000 -0.086 0.000 0.805 170 A HN 0.504 nan 8.150 nan 0.000 0.449 171 L N -0.418 120.708 121.223 -0.161 0.000 2.056 171 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 171 L C 2.645 179.289 176.870 -0.376 0.000 1.078 171 L CA 2.099 56.789 54.840 -0.250 0.000 0.749 171 L CB -0.881 41.084 42.059 -0.156 0.000 0.901 171 L HN 0.314 nan 8.230 nan 0.000 0.433 172 A N -1.330 121.344 122.820 -0.244 0.000 1.898 172 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 172 A C 2.332 179.796 177.584 -0.201 0.000 1.181 172 A CA 1.832 53.760 52.037 -0.180 0.000 0.620 172 A CB -0.930 17.959 19.000 -0.184 0.000 0.819 172 A HN 0.538 nan 8.150 nan 0.000 0.442 173 S N 0.775 116.353 115.700 -0.203 0.000 2.365 173 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 173 S C 2.055 176.583 174.600 -0.121 0.000 1.039 173 S CA 1.848 59.965 58.200 -0.139 0.000 1.033 173 S CB -0.554 62.568 63.200 -0.130 0.000 0.887 173 S HN 0.900 nan 8.310 nan 0.000 0.447 174 S N 0.204 115.797 115.700 -0.178 0.000 2.650 174 S HA 0.310 4.780 4.470 -0.000 0.000 0.219 174 S C 1.127 175.587 174.600 -0.233 0.000 0.960 174 S CA 0.048 58.145 58.200 -0.172 0.000 0.925 174 S CB -0.231 62.862 63.200 -0.179 0.000 0.775 174 S HN 0.408 nan 8.310 nan 0.000 0.525 175 L N 0.493 121.538 121.223 -0.296 0.000 2.758 175 L HA 0.308 4.648 4.340 -0.000 0.000 0.234 175 L C 0.446 177.287 176.870 -0.049 0.000 1.049 175 L CA -0.063 54.558 54.840 -0.365 0.000 0.908 175 L CB 0.125 41.523 42.059 -1.102 0.000 1.362 175 L HN 0.291 nan 8.230 nan 0.000 0.499 176 V N 0.650 120.601 119.914 0.062 0.000 2.720 176 V HA 0.069 4.189 4.120 -0.000 0.000 0.307 176 V C 0.030 176.294 176.094 0.284 0.000 1.071 176 V CA -0.158 62.279 62.300 0.227 0.000 1.199 176 V CB -0.114 31.862 31.823 0.255 0.000 0.900 176 V HN 0.277 nan 8.190 nan 0.000 0.494 177 R N 4.798 125.411 120.500 0.189 0.000 2.873 177 R HA 0.612 4.952 4.340 -0.000 0.000 0.264 177 R C -2.590 173.589 176.300 -0.202 0.000 1.026 177 R CA -2.114 53.954 56.100 -0.054 0.000 1.002 177 R CB 1.831 32.108 30.300 -0.038 0.000 1.174 177 R HN 0.593 nan 8.270 nan 0.000 0.488 178 P HA 0.031 nan 4.420 nan 0.000 0.272 178 P C -0.726 176.422 177.300 -0.253 0.000 1.223 178 P CA 0.077 62.863 63.100 -0.523 0.000 0.784 178 P CB 1.509 32.781 31.700 -0.713 0.000 0.923 179 S N 0.748 116.305 115.700 -0.238 0.000 2.971 179 S HA 0.716 5.186 4.470 -0.000 0.000 0.320 179 S C -1.084 173.285 174.600 -0.384 0.000 1.111 179 S CA -0.486 57.564 58.200 -0.250 0.000 0.870 179 S CB 1.027 64.131 63.200 -0.159 0.000 1.331 179 S HN 0.558 nan 8.310 nan 0.000 0.635 180 S N -0.126 115.205 115.700 -0.614 0.000 2.543 180 S HA 0.451 4.921 4.470 -0.000 0.000 0.273 180 S C -0.148 173.873 174.600 -0.965 0.000 1.152 180 S CA -0.628 57.055 58.200 -0.862 0.000 0.910 180 S CB 0.910 63.355 63.200 -1.259 0.000 1.105 180 S HN 0.607 nan 8.310 nan 0.000 0.465 181 L N 3.856 124.786 121.223 -0.489 0.000 2.478 181 L HA 0.281 4.621 4.340 -0.000 0.000 0.223 181 L C 0.130 176.965 176.870 -0.059 0.000 1.140 181 L CA 0.260 54.978 54.840 -0.204 0.000 0.842 181 L CB -0.592 41.403 42.059 -0.106 0.000 0.953 181 L HN 0.761 nan 8.230 nan 0.000 0.452 185 D N -0.059 120.410 120.400 0.116 0.000 2.455 185 D HA 0.193 4.833 4.640 -0.000 0.000 0.228 185 D C 1.312 177.700 176.300 0.147 0.000 1.070 185 D CA 0.460 54.547 54.000 0.146 0.000 0.881 185 D CB 0.492 41.411 40.800 0.197 0.000 1.087 185 D HN 0.100 nan 8.370 nan 0.000 0.498 186 L N 0.262 121.561 121.223 0.127 0.000 2.375 186 L HA 0.109 4.449 4.340 -0.000 0.000 0.215 186 L C 2.212 179.053 176.870 -0.048 0.000 1.108 186 L CA 0.860 55.732 54.840 0.053 0.000 0.830 186 L CB -0.077 42.066 42.059 0.139 0.000 0.959 186 L HN 0.072 nan 8.230 nan 0.000 0.457 187 S N -0.689 115.005 115.700 -0.009 0.000 2.446 187 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 187 S C 1.325 175.894 174.600 -0.052 0.000 1.016 187 S CA 0.312 58.503 58.200 -0.016 0.000 0.943 187 S CB -0.151 63.051 63.200 0.003 0.000 0.786 187 S HN 0.240 nan 8.310 nan 0.000 0.508 188 K N 2.098 122.461 120.400 -0.062 0.000 3.129 188 K HA 0.703 5.023 4.320 -0.000 0.000 0.241 188 K C -0.257 176.262 176.600 -0.135 0.000 1.239 188 K CA 0.180 56.426 56.287 -0.068 0.000 1.239 188 K CB 0.522 33.006 32.500 -0.027 0.000 1.347 188 K HN 0.499 nan 8.250 nan 0.000 0.435 189 A N 0.425 123.097 122.820 -0.247 0.000 2.437 189 A HA 0.351 4.671 4.320 -0.000 0.000 0.296 189 A C -1.679 175.570 177.584 -0.557 0.000 0.974 189 A CA -0.917 50.869 52.037 -0.418 0.000 0.592 189 A CB 0.866 19.487 19.000 -0.632 0.000 1.405 189 A HN 0.109 nan 8.150 nan 0.000 0.478 190 K N 1.059 121.114 120.400 -0.575 0.000 2.756 190 K HA 0.372 4.692 4.320 -0.000 0.000 0.218 190 K C -0.908 175.407 176.600 -0.475 0.000 1.057 190 K CA -0.305 55.685 56.287 -0.495 0.000 1.056 190 K CB 0.251 32.605 32.500 -0.243 0.000 1.235 190 K HN 0.662 nan 8.250 nan 0.000 0.547 191 Y N 0.945 120.918 120.300 -0.545 0.000 2.516 191 Y HA 0.067 4.617 4.550 -0.000 0.000 0.291 191 Y C 0.303 175.980 175.900 -0.371 0.000 1.131 191 Y CA 0.157 57.950 58.100 -0.511 0.000 1.281 191 Y CB -0.058 38.041 38.460 -0.602 0.000 1.013 191 Y HN 0.242 nan 8.280 nan 0.000 0.554 192 F N 0.392 120.331 119.950 -0.018 0.000 2.415 192 F HA 0.511 5.038 4.527 -0.000 0.000 0.348 192 F C 0.530 176.309 175.800 -0.036 0.000 1.119 192 F CA -2.041 55.886 58.000 -0.123 0.000 1.069 192 F CB 0.733 39.363 39.000 -0.617 0.000 1.124 192 F HN -0.284 nan 8.300 nan 0.000 0.472 193 T N -1.975 112.738 114.554 0.264 0.000 2.912 193 T HA 0.337 4.687 4.350 -0.000 0.000 0.288 193 T C 0.359 175.193 174.700 0.223 0.000 1.030 193 T CA -0.676 61.531 62.100 0.178 0.000 1.020 193 T CB 1.891 70.832 68.868 0.121 0.000 1.056 193 T HN 0.445 nan 8.240 nan 0.000 0.480 194 D N 0.365 120.852 120.400 0.144 0.000 2.178 194 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 194 D C 1.669 178.026 176.300 0.095 0.000 0.980 194 D CA 1.106 55.181 54.000 0.125 0.000 0.842 194 D CB 0.152 40.991 40.800 0.065 0.000 0.948 194 D HN 0.697 nan 8.370 nan 0.000 0.472 195 E N -0.208 120.040 120.200 0.080 0.000 2.072 195 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 195 E C 2.024 178.661 176.600 0.063 0.000 0.985 195 E CA 1.049 57.483 56.400 0.057 0.000 0.801 195 E CB 0.125 29.852 29.700 0.045 0.000 0.750 195 E HN 0.266 nan 8.360 nan 0.000 0.452 196 R N -1.078 119.481 120.500 0.100 0.000 2.056 196 R HA 0.164 4.504 4.340 -0.000 0.000 0.215 196 R C 2.241 178.620 176.300 0.131 0.000 1.205 196 R CA 0.629 56.790 56.100 0.101 0.000 1.020 196 R CB -0.673 29.692 30.300 0.109 0.000 0.911 196 R HN 0.129 nan 8.270 nan 0.000 0.451 197 F N 1.864 121.859 119.950 0.075 0.000 2.216 197 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 197 F C 1.913 177.736 175.800 0.039 0.000 1.085 197 F CA 1.707 59.747 58.000 0.067 0.000 1.326 197 F CB -0.347 38.723 39.000 0.116 0.000 1.027 197 F HN 0.064 nan 8.300 nan 0.000 0.497 198 G N -0.809 108.036 108.800 0.075 0.000 2.511 198 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 198 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 198 G C 1.684 176.529 174.900 -0.091 0.000 1.133 198 G CA 0.720 45.799 45.100 -0.035 0.000 0.792 198 G HN 0.492 nan 8.290 nan 0.000 0.539 199 S N 0.023 115.688 115.700 -0.058 0.000 2.419 199 S HA 0.024 4.493 4.470 -0.000 0.000 0.233 199 S C 0.985 175.536 174.600 -0.082 0.000 1.016 199 S CA 0.255 58.426 58.200 -0.048 0.000 0.974 199 S CB -0.338 62.850 63.200 -0.020 0.000 0.786 199 S HN 0.019 nan 8.310 nan 0.000 0.492 200 V N 3.231 123.053 119.914 -0.153 0.000 2.508 200 V HA 0.180 4.300 4.120 -0.000 0.000 0.281 200 V C 0.442 176.434 176.094 -0.170 0.000 1.041 200 V CA -0.493 61.706 62.300 -0.168 0.000 1.016 200 V CB 0.332 32.017 31.823 -0.230 0.000 0.984 200 V HN 0.356 nan 8.190 nan 0.000 0.478 201 K N 5.226 125.556 120.400 -0.117 0.000 2.401 201 K HA 0.306 4.626 4.320 -0.000 0.000 0.278 201 K C -0.029 176.485 176.600 -0.143 0.000 1.018 201 K CA -0.054 56.162 56.287 -0.117 0.000 0.981 201 K CB 0.574 33.000 32.500 -0.124 0.000 0.933 201 K HN 0.565 nan 8.250 nan 0.000 0.477 202 R N 2.003 122.458 120.500 -0.075 0.000 2.343 202 R HA 0.326 4.666 4.340 -0.000 0.000 0.320 202 R C -0.990 175.341 176.300 0.050 0.000 0.956 202 R CA -0.763 55.374 56.100 0.063 0.000 0.836 202 R CB 1.486 31.857 30.300 0.118 0.000 1.151 202 R HN 0.253 nan 8.270 nan 0.000 0.450 203 V N 4.522 124.475 119.914 0.065 0.000 2.378 203 V HA 0.236 4.356 4.120 -0.000 0.000 0.288 203 V C -0.884 175.334 176.094 0.208 0.000 1.016 203 V CA -0.841 61.494 62.300 0.059 0.000 0.840 203 V CB 1.084 32.848 31.823 -0.097 0.000 0.994 203 V HN 0.599 nan 8.190 nan 0.000 0.431 204 Y N 5.324 125.698 120.300 0.123 0.000 2.361 204 Y HA 0.688 5.238 4.550 -0.000 0.000 0.332 204 Y C -0.109 175.848 175.900 0.094 0.000 1.101 204 Y CA -0.645 57.541 58.100 0.143 0.000 1.137 204 Y CB 1.435 39.941 38.460 0.076 0.000 1.207 204 Y HN 0.508 nan 8.280 nan 0.000 0.463 205 I N 5.760 126.219 120.570 -0.186 0.000 2.433 205 I HA 0.349 4.518 4.170 -0.000 0.000 0.292 205 I C -1.121 175.015 176.117 0.031 0.000 1.001 205 I CA -1.030 60.252 61.300 -0.030 0.000 1.119 205 I CB 1.714 39.670 38.000 -0.074 0.000 1.289 205 I HN 0.248 nan 8.210 nan 0.000 0.438 206 V N 5.153 125.169 119.914 0.169 0.000 2.472 206 V HA 0.256 4.376 4.120 -0.000 0.000 0.290 206 V C -0.352 175.802 176.094 0.100 0.000 1.037 206 V CA -0.462 61.960 62.300 0.204 0.000 0.908 206 V CB 1.615 33.555 31.823 0.196 0.000 0.985 206 V HN 0.794 nan 8.190 nan 0.000 0.454 207 C N 4.413 123.769 119.300 0.093 0.000 2.225 207 C HA 0.284 4.744 4.460 -0.000 0.000 0.323 207 C C 1.944 176.971 174.990 0.060 0.000 1.164 207 C CA -0.422 58.627 59.018 0.051 0.000 1.565 207 C CB -0.218 27.538 27.740 0.027 0.000 2.124 207 C HN 1.079 nan 8.230 nan 0.000 0.461 208 T N 1.535 116.118 114.554 0.048 0.000 2.536 208 T HA -0.196 4.154 4.350 -0.000 0.000 0.263 208 T C 1.400 176.121 174.700 0.034 0.000 1.115 208 T CA 1.644 63.769 62.100 0.043 0.000 1.180 208 T CB -0.087 68.799 68.868 0.030 0.000 0.864 208 T HN 0.689 nan 8.240 nan 0.000 0.419 209 E N 1.670 121.881 120.200 0.019 0.000 2.505 209 E HA 0.058 4.408 4.350 -0.000 0.000 0.197 209 E C 0.356 176.959 176.600 0.004 0.000 1.111 209 E CA -0.068 56.337 56.400 0.007 0.000 0.887 209 E CB -0.631 29.066 29.700 -0.005 0.000 0.913 209 E HN 0.491 nan 8.360 nan 0.000 0.517 210 D N 1.410 121.825 120.400 0.024 0.000 2.533 210 D HA -0.097 4.543 4.640 -0.000 0.000 0.236 210 D C 0.893 177.186 176.300 -0.011 0.000 1.137 210 D CA 0.462 54.481 54.000 0.032 0.000 0.867 210 D CB 0.994 41.844 40.800 0.085 0.000 1.170 210 D HN -0.151 nan 8.370 nan 0.000 0.474 211 K N 2.381 122.743 120.400 -0.064 0.000 2.350 211 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 211 K C 1.737 178.230 176.600 -0.178 0.000 1.084 211 K CA 0.754 56.976 56.287 -0.109 0.000 0.967 211 K CB -0.182 32.239 32.500 -0.131 0.000 0.950 211 K HN 0.455 nan 8.250 nan 0.000 0.512 212 G N 0.795 109.421 108.800 -0.291 0.000 2.453 212 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.215 212 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.215 212 G C 0.391 175.146 174.900 -0.241 0.000 1.201 212 G CA 0.734 45.583 45.100 -0.418 0.000 0.784 212 G HN 0.249 nan 8.290 nan 0.000 0.545 213 I N 3.245 123.664 120.570 -0.251 0.000 2.460 213 I HA 0.238 4.408 4.170 -0.000 0.000 0.277 213 I C -2.173 173.998 176.117 0.091 0.000 1.057 213 I CA -2.184 59.097 61.300 -0.033 0.000 1.179 213 I CB 2.073 39.995 38.000 -0.131 0.000 1.329 213 I HN 0.036 nan 8.210 nan 0.000 0.478 214 P HA -0.142 nan 4.420 nan 0.000 0.263 214 P C 0.715 178.113 177.300 0.162 0.000 1.168 214 P CA 0.482 63.645 63.100 0.105 0.000 0.759 214 P CB 0.867 32.612 31.700 0.075 0.000 0.782 215 E N 2.403 122.673 120.200 0.116 0.000 2.169 215 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 215 E C 1.109 177.790 176.600 0.135 0.000 1.016 215 E CA 1.801 58.272 56.400 0.119 0.000 0.817 215 E CB -0.096 29.652 29.700 0.080 0.000 0.736 215 E HN 0.392 nan 8.360 nan 0.000 0.462 216 E N 0.112 120.393 120.200 0.136 0.000 2.038 216 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 216 E C 1.648 178.383 176.600 0.226 0.000 1.000 216 E CA 1.484 57.973 56.400 0.149 0.000 0.803 216 E CB -0.557 29.215 29.700 0.120 0.000 0.750 216 E HN 0.384 nan 8.360 nan 0.000 0.448 217 F N 1.364 121.379 119.950 0.108 0.000 2.186 217 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 217 F C 2.085 178.015 175.800 0.216 0.000 1.090 217 F CA 1.443 59.540 58.000 0.161 0.000 1.307 217 F CB -0.086 39.007 39.000 0.156 0.000 1.019 217 F HN -0.006 nan 8.300 nan 0.000 0.489 218 Q N -0.342 119.575 119.800 0.194 0.000 2.050 218 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 218 Q C 2.259 178.165 176.000 -0.157 0.000 0.980 218 Q CA 1.316 57.142 55.803 0.038 0.000 0.840 218 Q CB -0.186 28.686 28.738 0.222 0.000 0.898 218 Q HN 0.214 nan 8.270 nan 0.000 0.424 219 R N -0.378 120.109 120.500 -0.023 0.000 2.120 219 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 219 R C 1.656 177.909 176.300 -0.080 0.000 1.123 219 R CA 1.003 57.071 56.100 -0.053 0.000 0.975 219 R CB -0.655 29.659 30.300 0.023 0.000 0.866 219 R HN 0.469 nan 8.270 nan 0.000 0.446 220 W N 2.263 123.427 121.300 -0.227 0.000 2.381 220 W HA -0.143 4.517 4.660 -0.000 0.000 0.301 220 W C 2.019 178.337 176.519 -0.336 0.000 1.205 220 W CA 1.205 58.401 57.345 -0.247 0.000 1.285 220 W CB -0.030 29.279 29.460 -0.252 0.000 1.133 220 W HN 0.115 nan 8.180 nan 0.000 0.521 221 Q N 0.081 119.704 119.800 -0.296 0.000 2.124 221 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 221 Q C 2.174 177.879 176.000 -0.492 0.000 0.977 221 Q CA 2.047 57.595 55.803 -0.425 0.000 0.850 221 Q CB -0.444 28.070 28.738 -0.375 0.000 0.901 221 Q HN 0.417 nan 8.270 nan 0.000 0.429 222 I N 1.030 121.293 120.570 -0.512 0.000 2.252 222 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 222 I C 0.612 176.546 176.117 -0.305 0.000 1.102 222 I CA 0.882 61.941 61.300 -0.401 0.000 1.385 222 I CB -0.040 37.756 38.000 -0.339 0.000 1.064 222 I HN 0.075 nan 8.210 nan 0.000 0.414 223 D N 0.368 120.569 120.400 -0.331 0.000 2.434 223 D HA 0.024 4.664 4.640 -0.000 0.000 0.232 223 D C 0.849 176.892 176.300 -0.428 0.000 1.166 223 D CA 0.337 54.158 54.000 -0.297 0.000 0.830 223 D CB -0.245 40.424 40.800 -0.219 0.000 0.960 223 D HN 0.388 nan 8.370 nan 0.000 0.497 224 N N -0.401 117.998 118.700 -0.502 0.000 1.895 224 N HA -0.024 4.716 4.740 -0.000 0.000 0.243 224 N C 0.617 175.935 175.510 -0.320 0.000 1.350 224 N CA 0.035 52.757 53.050 -0.546 0.000 0.789 224 N CB 0.606 38.374 38.487 -1.197 0.000 1.195 224 N HN -0.070 nan 8.380 nan 0.000 0.489 225 I N 1.140 121.544 120.570 -0.278 0.000 3.790 225 I HA 0.376 4.546 4.170 -0.000 0.000 0.305 225 I C 0.712 176.762 176.117 -0.111 0.000 1.253 225 I CA 0.970 62.193 61.300 -0.127 0.000 1.355 225 I CB 0.634 38.584 38.000 -0.083 0.000 1.137 225 I HN 0.211 nan 8.210 nan 0.000 0.435 226 G N 1.493 110.203 108.800 -0.149 0.000 2.895 226 G HA2 0.207 4.167 3.960 -0.000 0.000 0.686 226 G HA3 0.207 4.167 3.960 -0.000 0.000 0.686 226 G C -0.685 174.165 174.900 -0.084 0.000 1.108 226 G CA -0.481 44.557 45.100 -0.103 0.000 0.761 226 G HN 0.713 nan 8.290 nan 0.000 0.611 227 V N -1.029 118.852 119.914 -0.055 0.000 3.049 227 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 227 V C 0.797 176.901 176.094 0.017 0.000 1.148 227 V CA 0.270 62.564 62.300 -0.009 0.000 0.990 227 V CB 1.457 33.295 31.823 0.024 0.000 1.039 227 V HN 1.132 nan 8.190 nan 0.000 0.430 228 T N 1.117 115.694 114.554 0.038 0.000 3.014 228 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 228 T C 0.392 175.162 174.700 0.118 0.000 1.078 228 T CA 1.725 63.869 62.100 0.072 0.000 1.135 228 T CB -0.154 68.760 68.868 0.078 0.000 0.895 228 T HN 0.916 nan 8.240 nan 0.000 0.480 229 E N -0.677 119.593 120.200 0.117 0.000 2.390 229 E HA 0.574 4.924 4.350 -0.000 0.000 0.280 229 E C -2.072 174.608 176.600 0.134 0.000 0.992 229 E CA -0.780 55.703 56.400 0.138 0.000 0.790 229 E CB 1.629 31.459 29.700 0.217 0.000 1.248 229 E HN 0.025 nan 8.360 nan 0.000 0.447 230 A N 4.976 127.868 122.820 0.120 0.000 2.545 230 A HA 0.486 4.806 4.320 -0.000 0.000 0.300 230 A C -1.030 176.627 177.584 0.122 0.000 1.252 230 A CA -0.616 51.505 52.037 0.140 0.000 0.753 230 A CB 0.238 19.294 19.000 0.093 0.000 1.144 230 A HN 0.431 nan 8.150 nan 0.000 0.457 231 I N 1.592 122.239 120.570 0.128 0.000 2.577 231 I HA 0.471 4.641 4.170 -0.000 0.000 0.300 231 I C 0.527 176.701 176.117 0.096 0.000 0.990 231 I CA -0.206 61.151 61.300 0.095 0.000 1.283 231 I CB 1.396 39.445 38.000 0.081 0.000 1.411 231 I HN 0.882 nan 8.210 nan 0.000 0.515 232 E N 4.336 124.578 120.200 0.070 0.000 2.393 232 E HA 0.678 5.028 4.350 -0.000 0.000 0.273 232 E C -1.535 175.089 176.600 0.041 0.000 0.918 232 E CA -0.806 55.633 56.400 0.065 0.000 0.773 232 E CB 2.581 32.321 29.700 0.066 0.000 1.275 232 E HN 0.413 nan 8.360 nan 0.000 0.451 233 I N 1.843 122.433 120.570 0.033 0.000 2.420 233 I HA 0.274 4.444 4.170 -0.000 0.000 0.282 233 I C -0.228 175.899 176.117 0.016 0.000 1.019 233 I CA -0.881 60.429 61.300 0.017 0.000 1.130 233 I CB 1.520 39.523 38.000 0.005 0.000 1.262 233 I HN 0.362 nan 8.210 nan 0.000 0.454 234 K N 4.208 124.617 120.400 0.014 0.000 2.368 234 K HA 0.271 4.591 4.320 -0.000 0.000 0.282 234 K C 0.990 177.592 176.600 0.005 0.000 1.035 234 K CA 0.555 56.849 56.287 0.012 0.000 0.973 234 K CB 0.756 33.262 32.500 0.011 0.000 0.957 234 K HN 0.940 nan 8.250 nan 0.000 0.474 235 G N 1.530 110.332 108.800 0.004 0.000 2.176 235 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 235 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 235 G C -0.160 174.734 174.900 -0.010 0.000 1.024 235 G CA 0.222 45.321 45.100 -0.003 0.000 0.755 235 G HN 0.753 nan 8.290 nan 0.000 0.507 236 A N 0.137 122.952 122.820 -0.009 0.000 2.330 236 A HA 0.727 5.047 4.320 -0.000 0.000 0.327 236 A C 0.311 177.882 177.584 -0.022 0.000 1.155 236 A CA 0.179 52.203 52.037 -0.022 0.000 0.803 236 A CB 1.064 20.050 19.000 -0.024 0.000 1.208 236 A HN 0.644 nan 8.150 nan 0.000 0.477 237 D N 0.698 121.073 120.400 -0.041 0.000 2.478 237 D HA 0.253 4.893 4.640 -0.000 0.000 0.274 237 D C 0.498 176.783 176.300 -0.024 0.000 1.234 237 D CA -0.203 53.776 54.000 -0.036 0.000 1.069 237 D CB -0.211 40.550 40.800 -0.064 0.000 1.113 237 D HN 0.602 nan 8.370 nan 0.000 0.571 243 C N -1.018 118.225 119.300 -0.096 0.000 2.634 243 C HA 0.309 4.769 4.460 -0.000 0.000 0.268 243 C C 0.868 175.826 174.990 -0.053 0.000 1.322 243 C CA -0.070 58.914 59.018 -0.058 0.000 1.737 243 C CB -0.083 27.624 27.740 -0.055 0.000 1.976 243 C HN 0.367 nan 8.230 nan 0.000 0.547 244 E N 1.261 121.422 120.200 -0.065 0.000 4.139 244 E HA 0.176 4.526 4.350 -0.000 0.000 0.227 244 E C -1.967 174.601 176.600 -0.052 0.000 1.187 244 E CA -1.051 55.320 56.400 -0.049 0.000 1.324 244 E CB 0.547 30.224 29.700 -0.039 0.000 1.207 244 E HN 0.415 nan 8.360 nan 0.000 0.422 245 P HA -0.158 nan 4.420 nan 0.000 0.216 245 P C 1.333 178.604 177.300 -0.048 0.000 1.153 245 P CA 1.129 64.192 63.100 -0.063 0.000 0.848 245 P CB 0.611 32.257 31.700 -0.090 0.000 0.787 246 Q N 0.124 119.899 119.800 -0.041 0.000 2.119 246 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 246 Q C 2.311 178.294 176.000 -0.028 0.000 0.972 246 Q CA 1.396 57.179 55.803 -0.033 0.000 0.847 246 Q CB -0.291 28.432 28.738 -0.025 0.000 0.903 246 Q HN 0.302 nan 8.270 nan 0.000 0.433 247 K N 0.322 120.707 120.400 -0.025 0.000 2.211 247 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 247 K C 1.935 178.523 176.600 -0.020 0.000 1.050 247 K CA 0.636 56.911 56.287 -0.019 0.000 0.945 247 K CB 0.032 32.523 32.500 -0.015 0.000 0.732 247 K HN 0.196 nan 8.250 nan 0.000 0.451 248 L N 0.411 121.617 121.223 -0.027 0.000 2.072 248 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 248 L C 2.561 179.397 176.870 -0.057 0.000 1.079 248 L CA 0.950 55.773 54.840 -0.029 0.000 0.752 248 L CB -0.284 41.768 42.059 -0.013 0.000 0.906 248 L HN 0.384 nan 8.230 nan 0.000 0.436 249 C N -0.082 119.176 119.300 -0.070 0.000 2.413 249 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 249 C C 3.057 178.011 174.990 -0.060 0.000 1.236 249 C CA 1.029 59.986 59.018 -0.101 0.000 1.735 249 C CB -0.878 26.816 27.740 -0.077 0.000 2.031 249 C HN 0.631 nan 8.230 nan 0.000 0.474 250 A N -0.003 122.800 122.820 -0.030 0.000 1.883 250 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 250 A C 2.406 179.992 177.584 0.005 0.000 1.186 250 A CA 2.514 54.546 52.037 -0.008 0.000 0.624 250 A CB -1.142 17.853 19.000 -0.008 0.000 0.822 250 A HN 0.658 nan 8.150 nan 0.000 0.444 251 S N -0.283 115.419 115.700 0.002 0.000 2.368 251 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 251 S C 1.794 176.421 174.600 0.044 0.000 1.030 251 S CA 1.475 59.690 58.200 0.024 0.000 0.999 251 S CB -0.428 62.783 63.200 0.019 0.000 0.844 251 S HN 0.508 nan 8.310 nan 0.000 0.459 252 L N 0.851 122.078 121.223 0.007 0.000 2.156 252 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 252 L C 2.124 179.092 176.870 0.162 0.000 1.095 252 L CA 0.795 55.661 54.840 0.042 0.000 0.770 252 L CB -0.486 41.455 42.059 -0.196 0.000 0.914 252 L HN 0.278 nan 8.230 nan 0.000 0.439 253 L N -0.295 120.984 121.223 0.094 0.000 2.141 253 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 253 L C 2.545 179.507 176.870 0.153 0.000 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