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 1k4l_1_A DATA FIRST_RESID 12 DATA SEQUENCE FDAIPDVIQA FKNGEFVVVL DDPSRENEAD LIIAAESVTT EQMAFMVRHS DATA SEQUENCE SGLICAPLTP ERTTALDLPQ MVTHNADPRG TAYTVSVDAE HPSTTTGISA DATA SEQUENCE HDRALACRML AAPDAQPSHF RRPGHVFPLR AVAGGVRARR GHTEAGVELC DATA SEQUENCE RLAGKRPVAV ISEIVDDGQE VEGRAVRAAP GMLRGDECVA FARRWGLKVC DATA SEQUENCE TIEDMIAHVE KTEGKL 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.819 175.800 0.032 0.000 0.967 12 F CA 0.000 58.021 58.000 0.036 0.000 1.383 12 F CB 0.000 39.020 39.000 0.033 0.000 1.145 13 D N 1.809 122.357 120.400 0.247 0.000 2.360 13 D HA 0.472 5.083 4.640 -0.048 0.000 0.242 13 D C -0.003 176.370 176.300 0.121 0.000 1.184 13 D CA -0.034 54.053 54.000 0.144 0.000 0.930 13 D CB 1.434 42.305 40.800 0.118 0.000 1.161 13 D HN 0.616 nan 8.370 nan 0.000 0.447 14 A N 1.395 124.264 122.820 0.081 0.000 2.388 14 A HA 0.153 4.444 4.320 -0.048 0.000 0.257 14 A C 1.613 179.212 177.584 0.025 0.000 1.095 14 A CA -0.551 51.523 52.037 0.061 0.000 0.791 14 A CB 0.216 19.252 19.000 0.060 0.000 1.029 14 A HN 0.495 nan 8.150 nan 0.000 0.489 15 I N 2.372 122.937 120.570 -0.009 0.000 2.185 15 I HA -0.176 3.965 4.170 -0.048 0.000 0.246 15 I C -0.534 175.478 176.117 -0.174 0.000 1.088 15 I CA 1.857 63.078 61.300 -0.133 0.000 1.347 15 I CB -2.315 35.539 38.000 -0.245 0.000 1.041 15 I HN 0.442 nan 8.210 nan 0.000 0.415 16 P HA -0.134 nan 4.420 nan 0.000 0.216 16 P C 1.209 178.507 177.300 -0.004 0.000 1.150 16 P CA 1.499 64.583 63.100 -0.027 0.000 0.837 16 P CB -0.067 31.673 31.700 0.066 0.000 0.786 17 D N -1.134 119.275 120.400 0.014 0.000 2.224 17 D HA -0.056 4.555 4.640 -0.048 0.000 0.205 17 D C 1.973 178.297 176.300 0.039 0.000 0.965 17 D CA 0.771 54.789 54.000 0.031 0.000 0.852 17 D CB -0.302 40.522 40.800 0.041 0.000 0.947 17 D HN 0.016 nan 8.370 nan 0.000 0.494 18 V N 1.427 121.353 119.914 0.021 0.000 2.358 18 V HA -0.195 3.896 4.120 -0.048 0.000 0.246 18 V C 2.542 178.670 176.094 0.058 0.000 1.047 18 V CA 0.950 63.276 62.300 0.043 0.000 1.035 18 V CB -0.290 31.539 31.823 0.009 0.000 0.658 18 V HN 0.141 nan 8.190 nan 0.000 0.452 19 I N -0.040 120.523 120.570 -0.012 0.000 2.208 19 I HA -0.342 3.799 4.170 -0.048 0.000 0.245 19 I C 2.658 178.836 176.117 0.100 0.000 1.097 19 I CA 1.952 63.260 61.300 0.014 0.000 1.363 19 I CB -0.371 37.590 38.000 -0.064 0.000 1.051 19 I HN 0.352 nan 8.210 nan 0.000 0.413 20 Q N 1.185 121.024 119.800 0.066 0.000 2.061 20 Q HA -0.201 4.110 4.340 -0.048 0.000 0.204 20 Q C 2.180 178.224 176.000 0.074 0.000 0.984 20 Q CA 2.359 58.200 55.803 0.063 0.000 0.846 20 Q CB -0.328 28.436 28.738 0.044 0.000 0.902 20 Q HN 0.502 nan 8.270 nan 0.000 0.421 21 A N -0.470 122.403 122.820 0.089 0.000 1.902 21 A HA -0.159 4.132 4.320 -0.048 0.000 0.217 21 A C 2.034 179.670 177.584 0.086 0.000 1.181 21 A CA 1.393 53.479 52.037 0.082 0.000 0.623 21 A CB -1.065 17.997 19.000 0.102 0.000 0.818 21 A HN 0.575 nan 8.150 nan 0.000 0.443 22 F N 0.542 120.491 119.950 -0.002 0.000 2.126 22 F HA -0.182 4.315 4.527 -0.051 0.000 0.299 22 F C 2.266 178.051 175.800 -0.025 0.000 1.096 22 F CA 2.277 60.270 58.000 -0.012 0.000 1.255 22 F CB -0.040 38.956 39.000 -0.006 0.000 0.997 22 F HN 0.216 nan 8.300 nan 0.000 0.479 23 K N 0.402 120.888 120.400 0.143 0.000 2.209 23 K HA -0.168 4.123 4.320 -0.048 0.000 0.204 23 K C 1.023 177.600 176.600 -0.039 0.000 1.048 23 K CA 1.756 58.075 56.287 0.054 0.000 0.940 23 K CB -0.381 32.166 32.500 0.079 0.000 0.729 23 K HN 0.421 nan 8.250 nan 0.000 0.451 24 N N -0.327 118.348 118.700 -0.041 0.000 2.434 24 N HA 0.049 4.760 4.740 -0.048 0.000 0.196 24 N C 0.337 175.769 175.510 -0.130 0.000 1.183 24 N CA 0.318 53.329 53.050 -0.065 0.000 0.849 24 N CB 0.600 39.066 38.487 -0.035 0.000 0.992 24 N HN 0.364 nan 8.380 nan 0.000 0.460 25 G N 0.875 109.539 108.800 -0.227 0.000 2.143 25 G HA2 -0.288 3.643 3.960 -0.048 0.000 0.248 25 G HA3 -0.288 3.643 3.960 -0.048 0.000 0.248 25 G C -0.267 174.432 174.900 -0.334 0.000 0.991 25 G CA -0.091 44.825 45.100 -0.308 0.000 0.689 25 G HN 0.417 nan 8.290 nan 0.000 0.522 26 E N -0.907 119.134 120.200 -0.265 0.000 2.283 26 E HA 0.607 4.928 4.350 -0.048 0.000 0.267 26 E C -0.025 176.466 176.600 -0.182 0.000 1.045 26 E CA -0.897 55.393 56.400 -0.183 0.000 0.884 26 E CB 0.862 30.547 29.700 -0.024 0.000 1.106 26 E HN 0.183 nan 8.360 nan 0.000 0.408 27 F N 0.936 120.875 119.950 -0.018 0.000 2.410 27 F HA 0.184 4.686 4.527 -0.042 0.000 0.334 27 F C 0.543 176.428 175.800 0.142 0.000 1.134 27 F CA -0.462 57.582 58.000 0.074 0.000 1.227 27 F CB 0.836 39.900 39.000 0.107 0.000 1.194 27 F HN 0.136 nan 8.300 nan 0.000 0.571 28 V N 0.140 120.315 119.914 0.434 0.000 2.914 28 V HA 0.742 4.833 4.120 -0.048 0.000 0.314 28 V C -1.033 175.251 176.094 0.316 0.000 1.084 28 V CA -1.003 61.499 62.300 0.337 0.000 0.963 28 V CB 1.578 33.579 31.823 0.296 0.000 1.025 28 V HN 0.425 nan 8.190 nan 0.000 0.432 29 V N 3.229 123.307 119.914 0.273 0.000 2.370 29 V HA 0.588 4.679 4.120 -0.048 0.000 0.283 29 V C -0.212 176.007 176.094 0.209 0.000 1.023 29 V CA -0.310 62.141 62.300 0.252 0.000 0.857 29 V CB 1.413 33.420 31.823 0.306 0.000 0.985 29 V HN 0.779 nan 8.190 nan 0.000 0.443 30 V N 6.563 126.588 119.914 0.185 0.000 2.487 30 V HA 0.493 4.585 4.120 -0.048 0.000 0.298 30 V C -0.550 175.680 176.094 0.227 0.000 1.028 30 V CA -0.662 61.742 62.300 0.174 0.000 0.860 30 V CB 1.729 33.664 31.823 0.186 0.000 0.991 30 V HN 0.583 nan 8.190 nan 0.000 0.427 31 L N 5.571 126.866 121.223 0.120 0.000 2.295 31 L HA 0.525 4.836 4.340 -0.048 0.000 0.285 31 L C 0.363 177.223 176.870 -0.015 0.000 1.035 31 L CA -0.028 54.881 54.840 0.116 0.000 0.806 31 L CB 1.273 43.362 42.059 0.049 0.000 1.214 31 L HN 0.822 nan 8.230 nan 0.000 0.426 32 D N 0.861 121.248 120.400 -0.023 0.000 2.478 32 D HA 0.089 4.700 4.640 -0.048 0.000 0.269 32 D C -0.399 175.849 176.300 -0.088 0.000 1.232 32 D CA -0.531 53.356 54.000 -0.189 0.000 1.059 32 D CB 0.534 41.121 40.800 -0.355 0.000 1.104 32 D HN 0.478 nan 8.370 nan 0.000 0.566 33 D N -1.278 119.067 120.400 -0.092 0.000 2.372 33 D HA 0.133 4.744 4.640 -0.048 0.000 0.243 33 D C -1.557 174.731 176.300 -0.020 0.000 1.121 33 D CA -1.447 52.521 54.000 -0.054 0.000 0.898 33 D CB 1.189 41.957 40.800 -0.054 0.000 1.202 33 D HN 0.018 nan 8.370 nan 0.000 0.428 34 P HA -0.141 nan 4.420 nan 0.000 0.218 34 P C 0.903 178.208 177.300 0.008 0.000 1.148 34 P CA 1.030 64.138 63.100 0.013 0.000 0.822 34 P CB -0.016 31.697 31.700 0.022 0.000 0.784 35 S N -2.383 113.316 115.700 -0.001 0.000 2.562 35 S HA 0.052 4.493 4.470 -0.048 0.000 0.221 35 S C 1.661 176.258 174.600 -0.006 0.000 0.975 35 S CA -0.128 58.071 58.200 -0.003 0.000 0.918 35 S CB -0.328 62.868 63.200 -0.006 0.000 0.772 35 S HN 0.002 nan 8.310 nan 0.000 0.531 36 R N 1.012 121.506 120.500 -0.010 0.000 1.752 36 R HA 0.322 4.633 4.340 -0.048 0.000 0.123 36 R C 1.608 177.911 176.300 0.004 0.000 1.996 36 R CA 0.303 56.396 56.100 -0.013 0.000 1.800 36 R CB -0.059 30.220 30.300 -0.036 0.000 1.356 36 R HN 0.313 nan 8.270 nan 0.000 0.507 37 E N 0.769 120.978 120.200 0.016 0.000 2.299 37 E HA -0.061 4.261 4.350 -0.048 0.000 0.193 37 E C -0.160 176.468 176.600 0.046 0.000 0.998 37 E CA 0.179 56.604 56.400 0.042 0.000 0.851 37 E CB 0.012 29.763 29.700 0.085 0.000 0.795 37 E HN 0.517 nan 8.360 nan 0.000 0.492 38 N N 1.417 120.143 118.700 0.043 0.000 2.721 38 N HA -0.202 4.509 4.740 -0.048 0.000 0.249 38 N C -1.203 174.347 175.510 0.066 0.000 1.072 38 N CA 0.250 53.328 53.050 0.047 0.000 0.710 38 N CB -0.447 38.060 38.487 0.034 0.000 0.993 38 N HN 0.272 nan 8.380 nan 0.000 0.547 39 E N -0.151 120.115 120.200 0.109 0.000 2.263 39 E HA 0.715 5.036 4.350 -0.048 0.000 0.264 39 E C -0.668 176.022 176.600 0.149 0.000 0.923 39 E CA -0.736 55.721 56.400 0.096 0.000 0.802 39 E CB 1.754 31.484 29.700 0.049 0.000 1.228 39 E HN 0.341 nan 8.360 nan 0.000 0.417 40 A N 2.045 124.881 122.820 0.027 0.000 2.318 40 A HA 0.512 4.803 4.320 -0.048 0.000 0.324 40 A C -1.098 176.382 177.584 -0.174 0.000 1.170 40 A CA -0.688 51.358 52.037 0.016 0.000 0.810 40 A CB 0.776 19.795 19.000 0.032 0.000 1.198 40 A HN 0.514 nan 8.150 nan 0.000 0.484 41 D N 0.866 121.117 120.400 -0.248 0.000 2.299 41 D HA 0.520 5.131 4.640 -0.048 0.000 0.243 41 D C -0.503 175.779 176.300 -0.030 0.000 0.982 41 D CA -0.125 53.715 54.000 -0.266 0.000 0.924 41 D CB 1.486 42.031 40.800 -0.426 0.000 1.238 41 D HN 0.433 nan 8.370 nan 0.000 0.484 42 L N 1.827 123.050 121.223 0.001 0.000 2.290 42 L HA 0.449 4.760 4.340 -0.048 0.000 0.284 42 L C -0.365 176.659 176.870 0.257 0.000 1.078 42 L CA -0.262 54.660 54.840 0.137 0.000 0.815 42 L CB 0.438 42.503 42.059 0.009 0.000 1.162 42 L HN 0.175 nan 8.230 nan 0.000 0.435 43 I N 5.308 126.102 120.570 0.374 0.000 2.498 43 I HA 0.496 4.637 4.170 -0.048 0.000 0.290 43 I C -0.653 175.753 176.117 0.482 0.000 1.032 43 I CA -0.460 61.068 61.300 0.379 0.000 1.073 43 I CB 2.499 40.680 38.000 0.302 0.000 1.251 43 I HN 0.527 nan 8.210 nan 0.000 0.426 44 I N 3.908 124.679 120.570 0.336 0.000 2.994 44 I HA 0.671 4.812 4.170 -0.048 0.000 0.306 44 I C -0.407 175.601 176.117 -0.182 0.000 1.195 44 I CA -0.630 60.626 61.300 -0.072 0.000 1.001 44 I CB 2.200 39.934 38.000 -0.443 0.000 1.244 44 I HN 0.669 nan 8.210 nan 0.000 0.437 45 A N 4.047 126.426 122.820 -0.737 0.000 2.450 45 A HA 0.537 4.828 4.320 -0.048 0.000 0.255 45 A C 0.910 178.378 177.584 -0.195 0.000 1.096 45 A CA 0.445 52.227 52.037 -0.426 0.000 0.778 45 A CB 0.800 19.453 19.000 -0.578 0.000 1.031 45 A HN 1.007 nan 8.150 nan 0.000 0.494 46 A N 1.792 124.581 122.820 -0.052 0.000 2.014 46 A HA -0.068 4.223 4.320 -0.048 0.000 0.218 46 A C 1.819 179.366 177.584 -0.063 0.000 1.163 46 A CA 1.332 53.341 52.037 -0.046 0.000 0.652 46 A CB -0.529 18.475 19.000 0.006 0.000 0.808 46 A HN 0.993 nan 8.150 nan 0.000 0.449 47 E N -0.940 119.224 120.200 -0.059 0.000 2.171 47 E HA -0.169 4.152 4.350 -0.048 0.000 0.197 47 E C 1.370 177.926 176.600 -0.074 0.000 0.997 47 E CA 1.592 57.962 56.400 -0.050 0.000 0.810 47 E CB -0.253 29.426 29.700 -0.035 0.000 0.738 47 E HN 0.371 nan 8.360 nan 0.000 0.467 48 S N 0.282 115.914 115.700 -0.112 0.000 2.855 48 S HA 0.158 4.599 4.470 -0.048 0.000 0.249 48 S C -0.185 174.330 174.600 -0.142 0.000 1.033 48 S CA -0.467 57.663 58.200 -0.117 0.000 1.038 48 S CB 0.786 63.917 63.200 -0.115 0.000 0.960 48 S HN 0.254 nan 8.310 nan 0.000 0.548 49 V N 4.360 124.183 119.914 -0.152 0.000 2.557 49 V HA 0.259 4.350 4.120 -0.048 0.000 0.301 49 V C 0.696 176.721 176.094 -0.115 0.000 1.026 49 V CA 0.976 63.177 62.300 -0.166 0.000 1.137 49 V CB 0.397 32.135 31.823 -0.141 0.000 0.917 49 V HN 0.663 nan 8.190 nan 0.000 0.484 50 T N 2.806 117.298 114.554 -0.103 0.000 2.847 50 T HA 0.236 4.557 4.350 -0.048 0.000 0.279 50 T C 1.185 175.873 174.700 -0.020 0.000 0.984 50 T CA 0.245 62.307 62.100 -0.062 0.000 0.988 50 T CB 1.287 70.125 68.868 -0.050 0.000 1.040 50 T HN 0.690 nan 8.240 nan 0.000 0.528 51 T N 1.273 115.820 114.554 -0.013 0.000 2.684 51 T HA -0.096 4.225 4.350 -0.048 0.000 0.267 51 T C 1.743 176.480 174.700 0.062 0.000 1.036 51 T CA 1.979 64.095 62.100 0.026 0.000 1.148 51 T CB -0.468 68.433 68.868 0.056 0.000 0.863 51 T HN 0.769 nan 8.240 nan 0.000 0.436 52 E N 1.204 121.439 120.200 0.058 0.000 2.150 52 E HA -0.071 4.250 4.350 -0.048 0.000 0.193 52 E C 2.339 179.023 176.600 0.139 0.000 0.985 52 E CA 0.841 57.291 56.400 0.084 0.000 0.814 52 E CB -0.244 29.492 29.700 0.061 0.000 0.752 52 E HN 0.523 nan 8.360 nan 0.000 0.466 53 Q N -0.580 119.298 119.800 0.130 0.000 2.123 53 Q HA -0.085 4.226 4.340 -0.048 0.000 0.199 53 Q C 2.065 178.308 176.000 0.404 0.000 0.966 53 Q CA 1.183 57.144 55.803 0.264 0.000 0.845 53 Q CB -0.095 28.679 28.738 0.060 0.000 0.907 53 Q HN 0.238 nan 8.270 nan 0.000 0.439 54 M N 0.602 120.341 119.600 0.232 0.000 2.117 54 M HA -0.119 4.333 4.480 -0.048 0.000 0.262 54 M C 1.945 178.350 176.300 0.174 0.000 1.065 54 M CA 1.777 57.201 55.300 0.208 0.000 1.114 54 M CB -0.468 32.198 32.600 0.111 0.000 1.361 54 M HN 0.156 nan 8.290 nan 0.000 0.408 55 A N -0.564 122.344 122.820 0.146 0.000 1.908 55 A HA -0.216 4.075 4.320 -0.048 0.000 0.218 55 A C 2.180 179.819 177.584 0.092 0.000 1.181 55 A CA 1.997 54.092 52.037 0.097 0.000 0.627 55 A CB -1.436 17.614 19.000 0.084 0.000 0.818 55 A HN 0.652 nan 8.150 nan 0.000 0.445 56 F N -0.358 119.605 119.950 0.022 0.000 2.134 56 F HA -0.150 4.367 4.527 -0.017 0.000 0.299 56 F C 2.340 178.111 175.800 -0.049 0.000 1.097 56 F CA 2.132 60.118 58.000 -0.023 0.000 1.264 56 F CB -0.205 38.748 39.000 -0.079 0.000 1.001 56 F HN 0.244 nan 8.300 nan 0.000 0.479 57 M N -0.523 119.148 119.600 0.119 0.000 2.117 57 M HA -0.198 4.253 4.480 -0.048 0.000 0.262 57 M C 1.997 178.241 176.300 -0.094 0.000 1.065 57 M CA 1.716 56.997 55.300 -0.031 0.000 1.114 57 M CB -0.277 32.447 32.600 0.207 0.000 1.361 57 M HN 0.093 nan 8.290 nan 0.000 0.408 58 V N 0.292 120.181 119.914 -0.042 0.000 2.343 58 V HA -0.281 3.810 4.120 -0.048 0.000 0.247 58 V C 2.385 178.377 176.094 -0.171 0.000 1.051 58 V CA 2.173 64.433 62.300 -0.067 0.000 1.036 58 V CB -0.851 30.959 31.823 -0.022 0.000 0.654 58 V HN 0.519 nan 8.190 nan 0.000 0.451 59 R N -0.019 120.320 120.500 -0.268 0.000 2.081 59 R HA -0.157 4.154 4.340 -0.048 0.000 0.235 59 R C 2.102 178.024 176.300 -0.629 0.000 1.131 59 R CA 1.886 57.711 56.100 -0.459 0.000 0.960 59 R CB -0.548 29.400 30.300 -0.586 0.000 0.856 59 R HN 0.643 nan 8.270 nan 0.000 0.436 60 H N -0.706 118.092 119.070 -0.453 0.000 2.539 60 H HA 0.248 4.786 4.556 -0.031 0.000 0.269 60 H C 0.430 175.567 175.328 -0.319 0.000 0.980 60 H CA 0.659 56.461 56.048 -0.410 0.000 1.152 60 H CB 0.295 29.706 29.762 -0.586 0.000 1.407 60 H HN 0.349 nan 8.280 nan 0.000 0.564 61 S N -0.074 115.513 115.700 -0.188 0.000 2.753 61 S HA 0.160 4.602 4.470 -0.048 0.000 0.302 61 S C 1.686 176.215 174.600 -0.119 0.000 1.104 61 S CA -0.109 57.999 58.200 -0.154 0.000 0.968 61 S CB 1.514 64.643 63.200 -0.117 0.000 1.278 61 S HN 0.183 nan 8.310 nan 0.000 0.549 62 S N -0.581 115.062 115.700 -0.095 0.000 2.442 62 S HA 0.210 4.651 4.470 -0.048 0.000 0.236 62 S C 1.712 176.281 174.600 -0.053 0.000 1.007 62 S CA 1.093 59.250 58.200 -0.071 0.000 0.965 62 S CB -1.312 61.851 63.200 -0.063 0.000 0.773 62 S HN 2.344 nan 8.310 nan 0.000 0.504 63 G N 0.166 108.941 108.800 -0.041 0.000 2.199 63 G HA2 -0.223 3.708 3.960 -0.048 0.000 0.254 63 G HA3 -0.223 3.708 3.960 -0.048 0.000 0.254 63 G C -0.107 174.813 174.900 0.034 0.000 0.982 63 G CA 0.179 45.274 45.100 -0.008 0.000 0.632 63 G HN 0.798 nan 8.290 nan 0.000 0.529 64 L N 2.921 124.152 121.223 0.013 0.000 2.288 64 L HA 0.582 4.893 4.340 -0.048 0.000 0.283 64 L C 0.052 176.983 176.870 0.102 0.000 1.072 64 L CA -1.491 53.364 54.840 0.025 0.000 0.862 64 L CB -0.045 41.963 42.059 -0.085 0.000 1.245 64 L HN 0.113 nan 8.230 nan 0.000 0.432 65 I N 4.815 125.504 120.570 0.197 0.000 2.337 65 I HA 0.187 4.328 4.170 -0.048 0.000 0.291 65 I C 0.364 176.646 176.117 0.275 0.000 1.046 65 I CA -0.022 61.397 61.300 0.197 0.000 1.324 65 I CB 0.114 38.215 38.000 0.169 0.000 1.409 65 I HN 0.534 nan 8.210 nan 0.000 0.494 66 C N 4.788 124.213 119.300 0.208 0.000 2.401 66 C HA 0.869 5.300 4.460 -0.048 0.000 0.356 66 C C 0.609 175.682 174.990 0.138 0.000 1.192 66 C CA -0.552 58.594 59.018 0.214 0.000 2.028 66 C CB 1.625 29.461 27.740 0.160 0.000 2.344 66 C HN 0.849 nan 8.230 nan 0.000 0.525 67 A N 2.180 125.063 122.820 0.105 0.000 2.815 67 A HA 0.625 4.916 4.320 -0.048 0.000 0.318 67 A C -2.962 174.644 177.584 0.035 0.000 1.186 67 A CA -0.984 51.090 52.037 0.062 0.000 0.754 67 A CB 0.091 19.110 19.000 0.032 0.000 1.151 67 A HN 0.642 nan 8.150 nan 0.000 0.452 68 P HA 0.340 nan 4.420 nan 0.000 0.265 68 P C -0.315 176.994 177.300 0.015 0.000 1.193 68 P CA 0.406 63.518 63.100 0.020 0.000 0.765 68 P CB 0.585 32.304 31.700 0.032 0.000 0.823 69 L N -0.131 121.089 121.223 -0.004 0.000 2.600 69 L HA 0.731 5.042 4.340 -0.048 0.000 0.257 69 L C -0.504 176.359 176.870 -0.012 0.000 1.048 69 L CA -1.031 53.806 54.840 -0.006 0.000 0.869 69 L CB 1.872 43.920 42.059 -0.018 0.000 1.482 69 L HN 0.261 nan 8.230 nan 0.000 0.408 70 T N -2.879 111.670 114.554 -0.008 0.000 2.849 70 T HA 0.427 4.748 4.350 -0.048 0.000 0.284 70 T C -2.020 172.672 174.700 -0.014 0.000 1.004 70 T CA -1.432 60.662 62.100 -0.010 0.000 1.021 70 T CB 0.993 69.859 68.868 -0.004 0.000 1.013 70 T HN 0.562 nan 8.240 nan 0.000 0.527 71 P HA -0.128 nan 4.420 nan 0.000 0.216 71 P C 1.602 178.896 177.300 -0.011 0.000 1.150 71 P CA 0.822 63.914 63.100 -0.014 0.000 0.837 71 P CB 0.024 31.716 31.700 -0.013 0.000 0.786 72 E N 0.069 120.264 120.200 -0.007 0.000 2.118 72 E HA -0.226 4.095 4.350 -0.048 0.000 0.195 72 E C 1.933 178.531 176.600 -0.003 0.000 0.992 72 E CA 1.227 57.625 56.400 -0.003 0.000 0.804 72 E CB -0.159 29.542 29.700 0.001 0.000 0.741 72 E HN 0.080 nan 8.360 nan 0.000 0.458 73 R N -0.083 120.413 120.500 -0.006 0.000 2.093 73 R HA -0.044 4.267 4.340 -0.048 0.000 0.224 73 R C 2.612 178.898 176.300 -0.024 0.000 1.101 73 R CA 1.600 57.694 56.100 -0.009 0.000 0.979 73 R CB -1.082 29.211 30.300 -0.012 0.000 0.877 73 R HN 0.388 nan 8.270 nan 0.000 0.441 74 T N -1.709 112.829 114.554 -0.027 0.000 2.833 74 T HA -0.083 4.238 4.350 -0.048 0.000 0.269 74 T C 1.904 176.591 174.700 -0.022 0.000 1.054 74 T CA 1.756 63.836 62.100 -0.033 0.000 1.135 74 T CB -0.347 68.504 68.868 -0.029 0.000 0.869 74 T HN 0.068 nan 8.240 nan 0.000 0.466 75 T N 1.953 116.499 114.554 -0.013 0.000 2.809 75 T HA 0.264 4.585 4.350 -0.048 0.000 0.260 75 T C 2.519 177.218 174.700 -0.001 0.000 1.039 75 T CA 0.973 63.069 62.100 -0.006 0.000 1.141 75 T CB -0.773 68.092 68.868 -0.005 0.000 0.869 75 T HN 0.566 nan 8.240 nan 0.000 0.437 76 A N 1.132 123.953 122.820 0.002 0.000 1.978 76 A HA 0.043 4.334 4.320 -0.048 0.000 0.220 76 A C 1.966 179.562 177.584 0.019 0.000 1.170 76 A CA 1.197 53.240 52.037 0.010 0.000 0.636 76 A CB -0.628 18.382 19.000 0.016 0.000 0.810 76 A HN 0.515 nan 8.150 nan 0.000 0.448 77 L N -1.337 119.894 121.223 0.013 0.000 2.693 77 L HA 0.143 4.455 4.340 -0.048 0.000 0.235 77 L C 0.024 176.909 176.870 0.025 0.000 1.127 77 L CA 0.044 54.905 54.840 0.035 0.000 0.914 77 L CB -0.010 42.046 42.059 -0.005 0.000 1.193 77 L HN 0.292 nan 8.230 nan 0.000 0.502 78 D N 1.897 122.302 120.400 0.008 0.000 2.828 78 D HA -0.193 4.418 4.640 -0.048 0.000 0.241 78 D C -0.626 175.673 176.300 -0.002 0.000 1.142 78 D CA 0.722 54.727 54.000 0.008 0.000 0.755 78 D CB -0.856 39.959 40.800 0.025 0.000 1.014 78 D HN 0.192 nan 8.370 nan 0.000 0.420 79 L N 2.013 123.222 121.223 -0.023 0.000 2.387 79 L HA 0.418 4.730 4.340 -0.048 0.000 0.259 79 L C -1.828 175.034 176.870 -0.013 0.000 1.050 79 L CA -1.655 53.165 54.840 -0.033 0.000 0.922 79 L CB 1.321 43.334 42.059 -0.076 0.000 1.280 79 L HN -0.024 nan 8.230 nan 0.000 0.449 80 P HA 0.057 nan 4.420 nan 0.000 0.272 80 P C -0.608 176.704 177.300 0.020 0.000 1.223 80 P CA -0.415 62.689 63.100 0.006 0.000 0.784 80 P CB 0.599 32.305 31.700 0.009 0.000 0.923 81 Q N 1.275 121.089 119.800 0.022 0.000 2.361 81 Q HA 0.020 4.331 4.340 -0.048 0.000 0.276 81 Q C 1.332 177.367 176.000 0.058 0.000 1.022 81 Q CA 0.299 56.129 55.803 0.045 0.000 0.898 81 Q CB 0.564 29.320 28.738 0.031 0.000 1.246 81 Q HN 0.571 nan 8.270 nan 0.000 0.410 82 M N 2.068 121.727 119.600 0.097 0.000 2.149 82 M HA -0.146 4.305 4.480 -0.048 0.000 0.261 82 M C 0.609 176.946 176.300 0.063 0.000 1.064 82 M CA 1.254 56.605 55.300 0.086 0.000 1.102 82 M CB 0.420 33.089 32.600 0.116 0.000 1.369 82 M HN 0.452 nan 8.290 nan 0.000 0.408 83 V N -2.746 117.211 119.914 0.070 0.000 2.823 83 V HA 0.401 4.492 4.120 -0.048 0.000 0.312 83 V C 0.789 176.904 176.094 0.035 0.000 1.072 83 V CA -0.125 62.211 62.300 0.061 0.000 0.937 83 V CB 1.359 33.227 31.823 0.074 0.000 1.013 83 V HN 0.411 nan 8.190 nan 0.000 0.430 84 T N -0.204 114.364 114.554 0.023 0.000 2.896 84 T HA 0.102 4.423 4.350 -0.048 0.000 0.263 84 T C 0.725 175.303 174.700 -0.203 0.000 1.050 84 T CA 1.139 63.175 62.100 -0.106 0.000 1.140 84 T CB -0.479 68.303 68.868 -0.142 0.000 0.877 84 T HN 0.849 nan 8.240 nan 0.000 0.457 85 H N 1.971 121.053 119.070 0.020 0.000 2.643 85 H HA 0.336 4.863 4.556 -0.049 0.000 0.259 85 H C -0.432 174.910 175.328 0.023 0.000 1.298 85 H CA -0.908 55.151 56.048 0.018 0.000 1.301 85 H CB 0.169 29.938 29.762 0.013 0.000 1.422 85 H HN 0.208 nan 8.280 nan 0.000 0.521 86 N N 2.165 120.924 118.700 0.098 0.000 2.429 86 N HA -0.022 4.689 4.740 -0.048 0.000 0.271 86 N C 0.780 176.337 175.510 0.079 0.000 1.272 86 N CA 0.050 53.151 53.050 0.084 0.000 0.921 86 N CB 0.832 39.359 38.487 0.067 0.000 1.128 86 N HN 0.648 nan 8.380 nan 0.000 0.481 87 A N 3.009 125.873 122.820 0.073 0.000 2.218 87 A HA -0.021 4.270 4.320 -0.048 0.000 0.209 87 A C 0.769 178.382 177.584 0.049 0.000 1.168 87 A CA -0.119 51.951 52.037 0.054 0.000 0.804 87 A CB -0.018 19.006 19.000 0.040 0.000 0.834 87 A HN 0.701 nan 8.150 nan 0.000 0.482 88 D N 0.748 121.187 120.400 0.066 0.000 2.458 88 D HA 0.085 4.696 4.640 -0.048 0.000 0.243 88 D C -1.574 174.753 176.300 0.046 0.000 1.146 88 D CA -1.246 52.795 54.000 0.068 0.000 0.877 88 D CB 1.230 42.099 40.800 0.115 0.000 1.176 88 D HN 0.054 nan 8.370 nan 0.000 0.461 89 P HA -0.020 nan 4.420 nan 0.000 0.226 89 P C 0.880 178.190 177.300 0.017 0.000 1.153 89 P CA 0.760 63.873 63.100 0.023 0.000 0.777 89 P CB 0.299 32.010 31.700 0.018 0.000 0.794 90 R N -1.613 118.899 120.500 0.019 0.000 2.362 90 R HA 0.274 4.585 4.340 -0.048 0.000 0.227 90 R C 1.061 177.359 176.300 -0.002 0.000 0.905 90 R CA 0.603 56.706 56.100 0.006 0.000 1.067 90 R CB -0.159 30.143 30.300 0.004 0.000 1.078 90 R HN 0.125 nan 8.270 nan 0.000 0.516 91 G N 2.042 110.849 108.800 0.012 0.000 2.198 91 G HA2 -0.278 3.653 3.960 -0.048 0.000 0.260 91 G HA3 -0.278 3.653 3.960 -0.048 0.000 0.260 91 G C 0.114 175.002 174.900 -0.019 0.000 1.025 91 G CA 0.492 45.597 45.100 0.008 0.000 0.769 91 G HN 0.256 nan 8.290 nan 0.000 0.507 92 T N 0.950 115.485 114.554 -0.030 0.000 2.738 92 T HA 0.372 4.693 4.350 -0.048 0.000 0.277 92 T C 1.303 175.865 174.700 -0.231 0.000 0.981 92 T CA 0.670 62.670 62.100 -0.166 0.000 1.211 92 T CB 1.090 69.832 68.868 -0.210 0.000 0.932 92 T HN 1.354 nan 8.240 nan 0.000 0.522 93 A N 4.721 127.406 122.820 -0.225 0.000 2.900 93 A HA 0.222 4.513 4.320 -0.048 0.000 0.246 93 A C 0.052 177.552 177.584 -0.141 0.000 1.725 93 A CA -0.396 51.560 52.037 -0.135 0.000 1.400 93 A CB -1.053 17.900 19.000 -0.077 0.000 0.973 93 A HN 0.800 nan 8.150 nan 0.000 0.635 94 Y N 0.916 121.237 120.300 0.035 0.000 2.610 94 Y HA 0.214 4.731 4.550 -0.055 0.000 0.332 94 Y C 1.725 177.656 175.900 0.052 0.000 1.201 94 Y CA 0.839 58.976 58.100 0.062 0.000 1.465 94 Y CB 0.417 38.926 38.460 0.081 0.000 1.283 94 Y HN 0.528 nan 8.280 nan 0.000 0.563 95 T N -0.437 114.240 114.554 0.206 0.000 2.852 95 T HA 0.449 4.771 4.350 -0.048 0.000 0.281 95 T C 0.020 174.803 174.700 0.138 0.000 0.993 95 T CA -0.986 61.183 62.100 0.115 0.000 0.933 95 T CB 1.053 69.942 68.868 0.035 0.000 1.187 95 T HN 0.525 nan 8.240 nan 0.000 0.559 96 V N 1.876 121.829 119.914 0.065 0.000 2.963 96 V HA 0.418 4.509 4.120 -0.048 0.000 0.306 96 V C 0.734 176.823 176.094 -0.009 0.000 1.077 96 V CA 0.048 62.372 62.300 0.041 0.000 1.124 96 V CB 0.735 32.567 31.823 0.015 0.000 0.987 96 V HN 1.291 nan 8.190 nan 0.000 0.487 97 S N 5.928 121.585 115.700 -0.073 0.000 2.614 97 S HA 0.708 5.149 4.470 -0.048 0.000 0.265 97 S C -0.316 174.146 174.600 -0.230 0.000 1.303 97 S CA 0.039 58.051 58.200 -0.314 0.000 1.000 97 S CB 1.493 64.296 63.200 -0.661 0.000 0.935 97 S HN 1.913 nan 8.310 nan 0.000 0.551 98 V N -2.016 117.743 119.914 -0.258 0.000 3.188 98 V HA 0.770 4.861 4.120 -0.048 0.000 0.305 98 V C -1.746 174.343 176.094 -0.007 0.000 1.232 98 V CA -0.997 61.257 62.300 -0.078 0.000 1.043 98 V CB 1.849 33.659 31.823 -0.022 0.000 1.068 98 V HN 0.838 nan 8.190 nan 0.000 0.439 99 D N 0.804 121.269 120.400 0.108 0.000 2.423 99 D HA 0.809 5.420 4.640 -0.048 0.000 0.235 99 D C -0.128 176.295 176.300 0.205 0.000 1.011 99 D CA 0.126 54.221 54.000 0.159 0.000 0.963 99 D CB 2.079 42.980 40.800 0.169 0.000 1.349 99 D HN 1.172 nan 8.370 nan 0.000 0.508 100 A N 0.871 123.785 122.820 0.157 0.000 2.409 100 A HA 0.317 4.608 4.320 -0.048 0.000 0.267 100 A C 0.130 177.750 177.584 0.060 0.000 1.127 100 A CA -0.118 51.979 52.037 0.099 0.000 0.795 100 A CB 0.248 19.280 19.000 0.053 0.000 1.061 100 A HN 0.358 nan 8.150 nan 0.000 0.502 101 E N 2.594 122.781 120.200 -0.022 0.000 1.893 101 E HA 0.212 4.533 4.350 -0.048 0.000 0.269 101 E C -0.498 176.113 176.600 0.019 0.000 1.129 101 E CA 0.401 56.801 56.400 -0.001 0.000 0.904 101 E CB -0.390 29.293 29.700 -0.028 0.000 1.077 101 E HN 0.665 nan 8.360 nan 0.000 0.407 102 H N 3.817 122.858 119.070 -0.049 0.000 2.996 102 H HA 0.262 4.789 4.556 -0.047 0.000 0.368 102 H C -2.207 173.114 175.328 -0.013 0.000 1.185 102 H CA -1.970 54.048 56.048 -0.051 0.000 1.160 102 H CB 2.217 31.947 29.762 -0.053 0.000 1.820 102 H HN 0.224 nan 8.280 nan 0.000 0.547 103 P HA -0.135 nan 4.420 nan 0.000 0.219 103 P C 1.172 178.488 177.300 0.028 0.000 1.146 103 P CA 1.499 64.464 63.100 -0.225 0.000 0.808 103 P CB 0.160 31.689 31.700 -0.285 0.000 0.779 104 S N -3.018 112.896 115.700 0.357 0.000 2.562 104 S HA 0.041 4.482 4.470 -0.048 0.000 0.221 104 S C 0.870 175.616 174.600 0.244 0.000 0.975 104 S CA 0.020 58.408 58.200 0.313 0.000 0.918 104 S CB -1.320 62.121 63.200 0.402 0.000 0.772 104 S HN 0.017 nan 8.310 nan 0.000 0.531 105 T N 3.026 117.729 114.554 0.248 0.000 2.919 105 T HA 0.402 4.723 4.350 -0.048 0.000 0.302 105 T C 1.228 175.975 174.700 0.078 0.000 1.031 105 T CA 0.323 62.523 62.100 0.167 0.000 1.127 105 T CB 1.452 70.404 68.868 0.140 0.000 0.952 105 T HN 0.630 nan 8.240 nan 0.000 0.540 106 T N -1.344 113.237 114.554 0.044 0.000 3.330 106 T HA 0.080 4.401 4.350 -0.048 0.000 0.185 106 T C 1.978 176.683 174.700 0.009 0.000 0.874 106 T CA 0.426 62.532 62.100 0.011 0.000 1.268 106 T CB -0.705 68.152 68.868 -0.019 0.000 1.866 106 T HN 0.567 nan 8.240 nan 0.000 0.395 107 T N -1.412 113.127 114.554 -0.025 0.000 3.100 107 T HA 0.444 4.766 4.350 -0.048 0.000 0.253 107 T C 1.903 176.498 174.700 -0.175 0.000 1.118 107 T CA 0.943 63.010 62.100 -0.055 0.000 1.058 107 T CB -0.478 68.349 68.868 -0.068 0.000 0.953 107 T HN 1.479 nan 8.240 nan 0.000 0.515 108 G N 1.112 109.831 108.800 -0.135 0.000 2.234 108 G HA2 -0.293 3.639 3.960 -0.048 0.000 0.260 108 G HA3 -0.293 3.639 3.960 -0.048 0.000 0.260 108 G C 0.583 175.256 174.900 -0.377 0.000 0.987 108 G CA 0.414 45.400 45.100 -0.190 0.000 0.625 108 G HN 0.598 nan 8.290 nan 0.000 0.532 109 I N 2.202 122.508 120.570 -0.441 0.000 3.462 109 I HA 0.340 4.482 4.170 -0.048 0.000 0.290 109 I C 1.820 177.893 176.117 -0.074 0.000 1.236 109 I CA 1.177 62.313 61.300 -0.272 0.000 1.418 109 I CB 0.034 37.885 38.000 -0.248 0.000 1.102 109 I HN 0.491 nan 8.210 nan 0.000 0.441 110 S N 0.741 116.414 115.700 -0.044 0.000 2.569 110 S HA 0.225 4.666 4.470 -0.048 0.000 0.274 110 S C 1.699 176.327 174.600 0.047 0.000 1.353 110 S CA -0.010 58.197 58.200 0.012 0.000 1.023 110 S CB 0.820 64.038 63.200 0.029 0.000 0.876 110 S HN 0.395 nan 8.310 nan 0.000 0.540 111 A N 1.469 124.323 122.820 0.056 0.000 1.948 111 A HA -0.211 4.081 4.320 -0.048 0.000 0.220 111 A C 2.196 179.827 177.584 0.078 0.000 1.177 111 A CA 1.947 54.024 52.037 0.067 0.000 0.636 111 A CB -1.515 17.527 19.000 0.070 0.000 0.815 111 A HN 1.094 nan 8.150 nan 0.000 0.449 112 H N 0.251 119.321 119.070 0.000 0.000 2.290 112 H HA -0.156 4.369 4.556 -0.052 0.000 0.298 112 H C 1.410 176.727 175.328 -0.017 0.000 1.087 112 H CA 2.131 58.173 56.048 -0.010 0.000 1.291 112 H CB -0.328 29.426 29.762 -0.013 0.000 1.369 112 H HN 0.404 nan 8.280 nan 0.000 0.492 113 D N 0.363 120.887 120.400 0.206 0.000 2.097 113 D HA -0.096 4.515 4.640 -0.048 0.000 0.195 113 D C 2.654 178.958 176.300 0.005 0.000 0.989 113 D CA 0.993 55.060 54.000 0.111 0.000 0.827 113 D CB -0.224 40.643 40.800 0.112 0.000 0.966 113 D HN 0.402 nan 8.370 nan 0.000 0.456 114 R N 0.514 121.025 120.500 0.019 0.000 2.075 114 R HA 0.058 4.369 4.340 -0.048 0.000 0.232 114 R C 2.259 178.562 176.300 0.004 0.000 1.126 114 R CA 1.094 57.212 56.100 0.030 0.000 0.963 114 R CB -0.289 30.047 30.300 0.060 0.000 0.858 114 R HN 0.107 nan 8.270 nan 0.000 0.435 115 A N 1.524 124.327 122.820 -0.028 0.000 1.933 115 A HA -0.161 4.130 4.320 -0.048 0.000 0.218 115 A C 2.105 179.629 177.584 -0.101 0.000 1.175 115 A CA 1.059 53.064 52.037 -0.053 0.000 0.628 115 A CB -0.431 18.526 19.000 -0.071 0.000 0.814 115 A HN 0.229 nan 8.150 nan 0.000 0.444 116 L N -0.134 120.981 121.223 -0.180 0.000 2.017 116 L HA -0.066 4.245 4.340 -0.048 0.000 0.208 116 L C 2.644 179.469 176.870 -0.076 0.000 1.073 116 L CA 2.287 56.999 54.840 -0.213 0.000 0.745 116 L CB -0.912 40.928 42.059 -0.365 0.000 0.894 116 L HN 0.333 nan 8.230 nan 0.000 0.432 117 A N -1.285 121.532 122.820 -0.004 0.000 1.940 117 A HA -0.249 4.043 4.320 -0.048 0.000 0.219 117 A C 2.405 180.062 177.584 0.122 0.000 1.176 117 A CA 1.901 54.004 52.037 0.110 0.000 0.631 117 A CB -1.510 17.558 19.000 0.114 0.000 0.814 117 A HN 0.649 nan 8.150 nan 0.000 0.446 118 C N -1.013 118.316 119.300 0.048 0.000 2.432 118 C HA -0.081 4.351 4.460 -0.048 0.000 0.277 118 C C 2.886 177.899 174.990 0.038 0.000 1.249 118 C CA 1.116 60.156 59.018 0.037 0.000 1.725 118 C CB -1.288 26.463 27.740 0.017 0.000 2.028 118 C HN 0.613 nan 8.230 nan 0.000 0.477 119 R N 0.210 120.713 120.500 0.004 0.000 2.081 119 R HA -0.097 4.214 4.340 -0.048 0.000 0.235 119 R C 2.241 178.567 176.300 0.044 0.000 1.131 119 R CA 1.378 57.473 56.100 -0.008 0.000 0.960 119 R CB -0.340 29.923 30.300 -0.062 0.000 0.856 119 R HN 0.572 nan 8.270 nan 0.000 0.436 120 M N 0.499 120.147 119.600 0.081 0.000 2.117 120 M HA -0.156 4.295 4.480 -0.048 0.000 0.262 120 M C 2.258 178.805 176.300 0.411 0.000 1.065 120 M CA 1.587 56.982 55.300 0.159 0.000 1.114 120 M CB -0.292 32.342 32.600 0.057 0.000 1.361 120 M HN 0.145 nan 8.290 nan 0.000 0.408 121 L N -0.276 121.199 121.223 0.420 0.000 2.187 121 L HA -0.173 4.138 4.340 -0.048 0.000 0.213 121 L C 2.502 179.460 176.870 0.146 0.000 1.100 121 L CA 0.982 55.947 54.840 0.208 0.000 0.765 121 L CB -0.619 41.399 42.059 -0.069 0.000 0.904 121 L HN 0.304 nan 8.230 nan 0.000 0.437 122 A N -0.357 122.530 122.820 0.113 0.000 2.178 122 A HA 0.350 4.641 4.320 -0.048 0.000 0.211 122 A C 1.288 178.920 177.584 0.080 0.000 1.157 122 A CA 0.374 52.455 52.037 0.073 0.000 0.780 122 A CB -0.292 18.730 19.000 0.038 0.000 0.828 122 A HN 0.253 nan 8.150 nan 0.000 0.476 123 A N 1.128 124.012 122.820 0.107 0.000 2.540 123 A HA 0.415 4.706 4.320 -0.048 0.000 0.239 123 A C -0.684 176.956 177.584 0.094 0.000 1.061 123 A CA -0.546 51.542 52.037 0.084 0.000 0.758 123 A CB 0.078 19.122 19.000 0.074 0.000 0.991 123 A HN 0.255 nan 8.150 nan 0.000 0.502 124 P HA -0.140 nan 4.420 nan 0.000 0.220 124 P C 0.487 177.832 177.300 0.074 0.000 1.148 124 P CA 1.493 64.629 63.100 0.060 0.000 0.803 124 P CB -0.012 31.712 31.700 0.040 0.000 0.782 125 D N -0.572 119.883 120.400 0.091 0.000 2.325 125 D HA 0.112 4.723 4.640 -0.048 0.000 0.225 125 D C 0.442 176.852 176.300 0.183 0.000 1.096 125 D CA -0.414 53.653 54.000 0.112 0.000 0.844 125 D CB -0.659 40.205 40.800 0.106 0.000 0.925 125 D HN -0.001 nan 8.370 nan 0.000 0.513 126 A N 0.499 123.444 122.820 0.209 0.000 2.565 126 A HA 0.197 4.489 4.320 -0.048 0.000 0.237 126 A C 0.343 177.974 177.584 0.079 0.000 1.053 126 A CA 0.222 52.451 52.037 0.320 0.000 0.755 126 A CB 0.336 19.559 19.000 0.372 0.000 0.980 126 A HN 0.210 nan 8.150 nan 0.000 0.506 127 Q N 1.578 121.196 119.800 -0.304 0.000 2.451 127 Q HA 0.336 4.647 4.340 -0.048 0.000 0.281 127 Q C -2.189 173.713 176.000 -0.163 0.000 1.099 127 Q CA -1.951 53.641 55.803 -0.353 0.000 0.806 127 Q CB 1.323 29.672 28.738 -0.649 0.000 1.419 127 Q HN 0.356 nan 8.270 nan 0.000 0.427 128 P HA -0.204 nan 4.420 nan 0.000 0.216 128 P C 1.133 178.495 177.300 0.103 0.000 1.154 128 P CA 1.991 65.166 63.100 0.126 0.000 0.865 128 P CB 0.181 31.913 31.700 0.053 0.000 0.789 129 S N -2.438 113.227 115.700 -0.059 0.000 2.547 129 S HA -0.162 4.279 4.470 -0.048 0.000 0.235 129 S C 1.615 176.191 174.600 -0.041 0.000 0.980 129 S CA 0.753 58.928 58.200 -0.042 0.000 0.941 129 S CB -1.594 61.577 63.200 -0.048 0.000 0.763 129 S HN 0.381 nan 8.310 nan 0.000 0.532 130 H N -0.303 118.587 119.070 -0.300 0.000 2.529 130 H HA 0.240 4.767 4.556 -0.049 0.000 0.277 130 H C -0.472 174.297 175.328 -0.931 0.000 0.999 130 H CA 0.251 55.889 56.048 -0.683 0.000 1.256 130 H CB 0.123 29.232 29.762 -1.088 0.000 1.402 130 H HN 0.434 nan 8.280 nan 0.000 0.566 131 F N 0.186 120.217 119.950 0.135 0.000 2.532 131 F HA 0.416 4.914 4.527 -0.049 0.000 0.321 131 F C 0.076 175.902 175.800 0.045 0.000 1.089 131 F CA -1.162 56.883 58.000 0.075 0.000 0.926 131 F CB 1.464 40.493 39.000 0.049 0.000 1.168 131 F HN -0.254 nan 8.300 nan 0.000 0.459 132 R N 1.747 122.363 120.500 0.192 0.000 2.368 132 R HA 0.704 5.015 4.340 -0.048 0.000 0.302 132 R C -0.978 175.376 176.300 0.091 0.000 1.002 132 R CA -1.047 55.120 56.100 0.112 0.000 0.929 132 R CB 1.357 31.708 30.300 0.086 0.000 1.073 132 R HN 0.538 nan 8.270 nan 0.000 0.464 133 R N 2.094 122.627 120.500 0.055 0.000 2.534 133 R HA 0.411 4.722 4.340 -0.048 0.000 0.301 133 R C -2.152 174.148 176.300 -0.000 0.000 0.961 133 R CA -1.560 54.550 56.100 0.016 0.000 0.871 133 R CB 0.443 30.755 30.300 0.019 0.000 1.170 133 R HN 0.491 nan 8.270 nan 0.000 0.446 134 P HA 0.674 nan 4.420 nan 0.000 0.282 134 P C -0.412 176.813 177.300 -0.125 0.000 1.287 134 P CA -0.557 62.497 63.100 -0.078 0.000 0.792 134 P CB 1.232 32.885 31.700 -0.079 0.000 1.163 135 G N -1.292 107.361 108.800 -0.245 0.000 2.694 135 G HA2 0.295 4.226 3.960 -0.048 0.000 0.246 135 G HA3 0.295 4.226 3.960 -0.048 0.000 0.246 135 G C -0.798 173.754 174.900 -0.580 0.000 1.205 135 G CA -0.318 44.599 45.100 -0.306 0.000 0.891 135 G HN 0.560 nan 8.290 nan 0.000 0.515 136 H N -1.729 117.214 119.070 -0.212 0.000 2.893 136 H HA 0.569 5.092 4.556 -0.056 0.000 0.270 136 H C 0.053 175.197 175.328 -0.307 0.000 1.095 136 H CA -0.164 55.765 56.048 -0.199 0.000 1.186 136 H CB 1.168 30.926 29.762 -0.005 0.000 1.562 136 H HN 0.226 nan 8.280 nan 0.000 0.536 137 V N 0.996 120.695 119.914 -0.360 0.000 2.628 137 V HA 0.261 4.352 4.120 -0.048 0.000 0.306 137 V C -0.894 174.876 176.094 -0.540 0.000 1.045 137 V CA -0.791 61.369 62.300 -0.233 0.000 0.905 137 V CB 1.725 33.522 31.823 -0.043 0.000 0.997 137 V HN 0.137 nan 8.190 nan 0.000 0.436 138 F N 4.964 124.963 119.950 0.082 0.000 2.307 138 F HA 0.453 4.945 4.527 -0.059 0.000 0.369 138 F C -2.221 173.627 175.800 0.080 0.000 1.076 138 F CA -2.543 55.522 58.000 0.109 0.000 1.149 138 F CB 1.003 40.116 39.000 0.190 0.000 1.410 138 F HN 0.287 nan 8.300 nan 0.000 0.481 139 P HA 0.174 nan 4.420 nan 0.000 0.268 139 P C -0.652 176.685 177.300 0.061 0.000 1.205 139 P CA 0.078 63.200 63.100 0.037 0.000 0.771 139 P CB 0.913 32.578 31.700 -0.059 0.000 0.858 140 L N 2.645 123.871 121.223 0.004 0.000 2.381 140 L HA 0.485 4.796 4.340 -0.048 0.000 0.274 140 L C 0.660 177.499 176.870 -0.052 0.000 0.988 140 L CA -0.844 53.959 54.840 -0.061 0.000 0.824 140 L CB 2.259 44.253 42.059 -0.108 0.000 1.263 140 L HN 0.265 nan 8.230 nan 0.000 0.410 141 R N 2.819 123.284 120.500 -0.058 0.000 2.248 141 R HA 0.514 4.825 4.340 -0.048 0.000 0.337 141 R C -0.061 176.212 176.300 -0.045 0.000 1.085 141 R CA -0.271 55.803 56.100 -0.042 0.000 0.934 141 R CB 0.844 31.126 30.300 -0.031 0.000 1.034 141 R HN 0.752 nan 8.270 nan 0.000 0.465 142 A N 4.074 126.873 122.820 -0.035 0.000 2.445 142 A HA 0.227 4.518 4.320 -0.048 0.000 0.242 142 A C 0.330 177.895 177.584 -0.031 0.000 1.075 142 A CA -0.520 51.496 52.037 -0.035 0.000 0.777 142 A CB 0.441 19.425 19.000 -0.026 0.000 1.013 142 A HN 0.698 nan 8.150 nan 0.000 0.493 143 V N 0.163 120.058 119.914 -0.033 0.000 2.881 143 V HA 0.486 4.577 4.120 -0.048 0.000 0.303 143 V C 1.417 177.497 176.094 -0.024 0.000 1.070 143 V CA 0.069 62.352 62.300 -0.028 0.000 1.074 143 V CB 0.082 31.888 31.823 -0.029 0.000 1.012 143 V HN 1.429 nan 8.190 nan 0.000 0.482 144 A N 3.348 126.156 122.820 -0.020 0.000 1.958 144 A HA -0.060 4.231 4.320 -0.048 0.000 0.221 144 A C 2.074 179.647 177.584 -0.017 0.000 1.178 144 A CA 2.262 54.289 52.037 -0.017 0.000 0.642 144 A CB -1.357 17.635 19.000 -0.014 0.000 0.816 144 A HN 1.600 nan 8.150 nan 0.000 0.453 145 G N -1.619 107.169 108.800 -0.019 0.000 2.848 145 G HA2 0.404 4.335 3.960 -0.048 0.000 0.208 145 G HA3 0.404 4.335 3.960 -0.048 0.000 0.208 145 G C 1.127 176.013 174.900 -0.023 0.000 1.152 145 G CA 0.676 45.764 45.100 -0.020 0.000 0.789 145 G HN 1.592 nan 8.290 nan 0.000 0.531 146 G N -0.500 108.284 108.800 -0.026 0.000 2.601 146 G HA2 -0.221 3.710 3.960 -0.048 0.000 0.261 146 G HA3 -0.221 3.710 3.960 -0.048 0.000 0.261 146 G C 1.308 176.185 174.900 -0.038 0.000 1.289 146 G CA 1.348 46.430 45.100 -0.031 0.000 0.920 146 G HN 1.217 nan 8.290 nan 0.000 0.571 147 V N -1.962 117.926 119.914 -0.043 0.000 2.568 147 V HA -0.109 3.983 4.120 -0.048 0.000 0.253 147 V C 2.588 178.654 176.094 -0.047 0.000 1.072 147 V CA 2.805 65.074 62.300 -0.053 0.000 1.084 147 V CB -0.729 31.056 31.823 -0.063 0.000 0.676 147 V HN 0.680 nan 8.190 nan 0.000 0.469 148 R N 0.615 121.094 120.500 -0.036 0.000 2.148 148 R HA 0.174 4.485 4.340 -0.048 0.000 0.223 148 R C 2.412 178.693 176.300 -0.033 0.000 1.088 148 R CA 1.241 57.322 56.100 -0.033 0.000 0.985 148 R CB -0.397 29.888 30.300 -0.025 0.000 0.880 148 R HN 0.647 nan 8.270 nan 0.000 0.451 149 A N 0.726 123.527 122.820 -0.032 0.000 1.903 149 A HA 0.012 4.303 4.320 -0.048 0.000 0.213 149 A C 1.096 178.659 177.584 -0.035 0.000 1.185 149 A CA 0.460 52.479 52.037 -0.030 0.000 0.628 149 A CB 0.182 19.166 19.000 -0.027 0.000 0.830 149 A HN 0.111 nan 8.150 nan 0.000 0.446 150 R N -0.020 120.454 120.500 -0.042 0.000 2.500 150 R HA 0.360 4.672 4.340 -0.048 0.000 0.299 150 R C -1.028 175.233 176.300 -0.065 0.000 1.038 150 R CA -0.508 55.563 56.100 -0.049 0.000 0.903 150 R CB 0.756 31.029 30.300 -0.045 0.000 1.177 150 R HN 0.281 nan 8.270 nan 0.000 0.455 151 R N 2.417 122.872 120.500 -0.075 0.000 4.464 151 R HA 0.186 4.497 4.340 -0.048 0.000 0.229 151 R C 0.276 176.484 176.300 -0.154 0.000 1.916 151 R CA -0.007 56.030 56.100 -0.104 0.000 1.601 151 R CB 0.792 31.036 30.300 -0.094 0.000 1.315 151 R HN 0.533 nan 8.270 nan 0.000 0.725 152 G N -1.486 107.226 108.800 -0.147 0.000 2.537 152 G HA2 0.173 4.104 3.960 -0.048 0.000 0.323 152 G HA3 0.173 4.104 3.960 -0.048 0.000 0.323 152 G C -0.152 174.631 174.900 -0.195 0.000 1.207 152 G CA -0.667 44.321 45.100 -0.188 0.000 0.976 152 G HN 0.329 nan 8.290 nan 0.000 0.487 153 H N -0.547 118.501 119.070 -0.037 0.000 2.456 153 H HA -0.043 4.490 4.556 -0.038 0.000 0.296 153 H C 2.630 177.940 175.328 -0.030 0.000 1.079 153 H CA 1.926 57.957 56.048 -0.027 0.000 1.322 153 H CB 0.214 29.970 29.762 -0.011 0.000 1.388 153 H HN 0.436 nan 8.280 nan 0.000 0.538 154 T N 0.486 115.074 114.554 0.057 0.000 2.674 154 T HA -0.145 4.176 4.350 -0.048 0.000 0.265 154 T C 1.749 176.443 174.700 -0.009 0.000 1.039 154 T CA 1.578 63.685 62.100 0.013 0.000 1.150 154 T CB -0.111 68.736 68.868 -0.035 0.000 0.864 154 T HN 0.347 nan 8.240 nan 0.000 0.427 155 E N 1.325 121.505 120.200 -0.033 0.000 2.110 155 E HA 0.047 4.368 4.350 -0.048 0.000 0.193 155 E C 2.347 178.915 176.600 -0.054 0.000 0.988 155 E CA 1.057 57.430 56.400 -0.044 0.000 0.804 155 E CB -0.630 29.038 29.700 -0.054 0.000 0.745 155 E HN 0.483 nan 8.360 nan 0.000 0.458 156 A N 0.556 123.342 122.820 -0.058 0.000 1.908 156 A HA -0.108 4.183 4.320 -0.048 0.000 0.218 156 A C 2.447 179.973 177.584 -0.096 0.000 1.181 156 A CA 1.916 53.906 52.037 -0.078 0.000 0.627 156 A CB -1.247 17.714 19.000 -0.065 0.000 0.818 156 A HN 0.359 nan 8.150 nan 0.000 0.445 157 G N -0.760 108.021 108.800 -0.032 0.000 2.402 157 G HA2 -0.087 3.844 3.960 -0.048 0.000 0.216 157 G HA3 -0.087 3.844 3.960 -0.048 0.000 0.216 157 G C 1.510 176.378 174.900 -0.053 0.000 1.162 157 G CA 1.186 46.273 45.100 -0.023 0.000 0.777 157 G HN 0.317 nan 8.290 nan 0.000 0.539 158 V N 0.584 120.482 119.914 -0.027 0.000 2.358 158 V HA -0.132 3.959 4.120 -0.048 0.000 0.246 158 V C 2.652 178.712 176.094 -0.058 0.000 1.047 158 V CA 2.232 64.520 62.300 -0.019 0.000 1.035 158 V CB -0.269 31.547 31.823 -0.012 0.000 0.658 158 V HN 0.414 nan 8.190 nan 0.000 0.452 159 E N 0.299 120.446 120.200 -0.089 0.000 2.058 159 E HA -0.217 4.104 4.350 -0.048 0.000 0.194 159 E C 2.077 178.574 176.600 -0.171 0.000 0.997 159 E CA 1.521 57.860 56.400 -0.102 0.000 0.801 159 E CB -0.362 29.280 29.700 -0.097 0.000 0.746 159 E HN 0.535 nan 8.360 nan 0.000 0.450 160 L N -0.468 120.556 121.223 -0.333 0.000 2.042 160 L HA -0.282 4.030 4.340 -0.048 0.000 0.210 160 L C 2.590 179.209 176.870 -0.418 0.000 1.076 160 L CA 1.192 55.654 54.840 -0.630 0.000 0.749 160 L CB -0.442 40.741 42.059 -1.460 0.000 0.893 160 L HN 0.355 nan 8.230 nan 0.000 0.432 161 C N -0.672 118.521 119.300 -0.178 0.000 2.398 161 C HA -0.222 4.209 4.460 -0.048 0.000 0.276 161 C C 3.042 178.077 174.990 0.074 0.000 1.222 161 C CA 1.217 60.328 59.018 0.154 0.000 1.746 161 C CB -0.984 26.845 27.740 0.149 0.000 2.039 161 C HN 0.493 nan 8.230 nan 0.000 0.470 162 R N 0.496 121.001 120.500 0.009 0.000 2.070 162 R HA -0.116 4.195 4.340 -0.048 0.000 0.233 162 R C 2.163 178.473 176.300 0.017 0.000 1.137 162 R CA 1.594 57.702 56.100 0.013 0.000 0.945 162 R CB -0.468 29.832 30.300 -0.000 0.000 0.845 162 R HN 0.499 nan 8.270 nan 0.000 0.430 163 L N 0.249 121.465 121.223 -0.013 0.000 2.079 163 L HA -0.149 4.162 4.340 -0.048 0.000 0.210 163 L C 2.311 179.199 176.870 0.029 0.000 1.081 163 L CA 1.465 56.303 54.840 -0.002 0.000 0.752 163 L CB -0.332 41.686 42.059 -0.068 0.000 0.896 163 L HN 0.353 nan 8.230 nan 0.000 0.433 164 A N -0.852 122.004 122.820 0.061 0.000 2.308 164 A HA 0.364 4.655 4.320 -0.048 0.000 0.217 164 A C 1.560 179.205 177.584 0.102 0.000 1.216 164 A CA 0.524 52.634 52.037 0.121 0.000 0.864 164 A CB -0.227 18.939 19.000 0.276 0.000 0.902 164 A HN 0.478 nan 8.150 nan 0.000 0.499 165 G N 0.063 108.910 108.800 0.078 0.000 2.221 165 G HA2 -0.239 3.692 3.960 -0.048 0.000 0.265 165 G HA3 -0.239 3.692 3.960 -0.048 0.000 0.265 165 G C 0.114 175.052 174.900 0.063 0.000 1.041 165 G CA 0.633 45.769 45.100 0.060 0.000 0.807 165 G HN 0.427 nan 8.290 nan 0.000 0.502 166 K N -0.570 119.886 120.400 0.093 0.000 2.267 166 K HA 0.543 4.834 4.320 -0.048 0.000 0.236 166 K C 0.936 177.577 176.600 0.068 0.000 1.030 166 K CA -1.073 55.262 56.287 0.081 0.000 0.930 166 K CB 0.486 33.063 32.500 0.129 0.000 1.182 166 K HN 0.105 nan 8.250 nan 0.000 0.474 167 R N 1.909 122.439 120.500 0.051 0.000 2.698 167 R HA 0.026 4.338 4.340 -0.048 0.000 0.266 167 R C -1.850 174.486 176.300 0.061 0.000 1.026 167 R CA -1.322 54.805 56.100 0.046 0.000 1.102 167 R CB -0.487 29.834 30.300 0.036 0.000 0.978 167 R HN 0.365 nan 8.270 nan 0.000 0.436 168 P HA 0.071 nan 4.420 nan 0.000 0.237 168 P C -0.765 176.562 177.300 0.045 0.000 1.723 168 P CA 0.152 63.280 63.100 0.046 0.000 0.882 168 P CB 0.230 31.947 31.700 0.029 0.000 1.810 169 V N 0.003 119.953 119.914 0.060 0.000 2.569 169 V HA 0.690 4.781 4.120 -0.048 0.000 0.301 169 V C 0.177 176.324 176.094 0.089 0.000 1.044 169 V CA -0.917 61.415 62.300 0.053 0.000 0.874 169 V CB 1.748 33.589 31.823 0.030 0.000 1.002 169 V HN 0.250 nan 8.190 nan 0.000 0.424 170 A N 4.188 127.072 122.820 0.106 0.000 2.312 170 A HA 1.017 5.308 4.320 -0.048 0.000 0.310 170 A C -0.899 176.755 177.584 0.117 0.000 1.139 170 A CA -0.767 51.369 52.037 0.166 0.000 0.886 170 A CB 1.987 21.130 19.000 0.238 0.000 1.350 170 A HN 0.808 nan 8.150 nan 0.000 0.479 171 V N 0.734 120.732 119.914 0.140 0.000 2.638 171 V HA 0.602 4.693 4.120 -0.048 0.000 0.306 171 V C -0.547 175.650 176.094 0.171 0.000 1.052 171 V CA -0.200 62.178 62.300 0.131 0.000 0.885 171 V CB 1.084 32.976 31.823 0.115 0.000 0.999 171 V HN 0.924 nan 8.190 nan 0.000 0.424 172 I N 0.958 121.613 120.570 0.143 0.000 2.969 172 I HA 0.990 5.131 4.170 -0.048 0.000 0.307 172 I C -0.666 175.500 176.117 0.081 0.000 1.149 172 I CA -0.490 60.883 61.300 0.122 0.000 1.008 172 I CB 2.561 40.616 38.000 0.091 0.000 1.232 172 I HN 0.579 nan 8.210 nan 0.000 0.435 173 S N 1.954 117.668 115.700 0.024 0.000 2.552 173 S HA 0.414 4.855 4.470 -0.048 0.000 0.272 173 S C -1.491 173.046 174.600 -0.105 0.000 1.150 173 S CA -0.613 57.575 58.200 -0.020 0.000 0.849 173 S CB 1.689 64.896 63.200 0.013 0.000 1.113 173 S HN 0.764 nan 8.310 nan 0.000 0.458 174 E N 2.027 122.151 120.200 -0.127 0.000 2.354 174 E HA 0.377 4.698 4.350 -0.048 0.000 0.269 174 E C -0.531 175.962 176.600 -0.178 0.000 1.036 174 E CA -0.024 56.271 56.400 -0.175 0.000 0.876 174 E CB 0.480 30.101 29.700 -0.133 0.000 1.009 174 E HN 0.501 nan 8.360 nan 0.000 0.416 175 I N 3.592 124.027 120.570 -0.225 0.000 2.322 175 I HA 0.077 4.219 4.170 -0.048 0.000 0.292 175 I C 0.171 176.156 176.117 -0.219 0.000 1.060 175 I CA -0.726 60.391 61.300 -0.305 0.000 1.309 175 I CB 0.068 37.765 38.000 -0.506 0.000 1.415 175 I HN 0.326 nan 8.210 nan 0.000 0.492 176 V N 2.563 122.373 119.914 -0.173 0.000 3.295 176 V HA 0.441 4.532 4.120 -0.048 0.000 0.308 176 V C -0.121 175.918 176.094 -0.092 0.000 1.068 176 V CA -0.623 61.610 62.300 -0.111 0.000 1.062 176 V CB 1.737 33.508 31.823 -0.087 0.000 1.162 176 V HN 0.643 nan 8.190 nan 0.000 0.456 177 D N 1.390 121.759 120.400 -0.051 0.000 2.443 177 D HA 0.248 4.859 4.640 -0.048 0.000 0.221 177 D C 0.262 176.553 176.300 -0.015 0.000 1.097 177 D CA -0.350 53.638 54.000 -0.019 0.000 0.865 177 D CB 1.030 41.827 40.800 -0.006 0.000 1.034 177 D HN 0.800 nan 8.370 nan 0.000 0.511 178 D N 2.705 123.100 120.400 -0.009 0.000 2.352 178 D HA 0.150 4.761 4.640 -0.048 0.000 0.232 178 D C 1.314 177.613 176.300 -0.001 0.000 1.055 178 D CA 0.244 54.235 54.000 -0.014 0.000 0.891 178 D CB -0.367 40.419 40.800 -0.024 0.000 0.897 178 D HN 0.541 nan 8.370 nan 0.000 0.529 179 G N -0.079 108.726 108.800 0.008 0.000 2.578 179 G HA2 -0.278 3.653 3.960 -0.048 0.000 0.275 179 G HA3 -0.278 3.653 3.960 -0.048 0.000 0.275 179 G C -0.573 174.337 174.900 0.017 0.000 1.271 179 G CA -0.018 45.089 45.100 0.011 0.000 0.941 179 G HN 0.457 nan 8.290 nan 0.000 0.564 180 Q N -0.019 119.789 119.800 0.013 0.000 2.348 180 Q HA 0.602 4.913 4.340 -0.048 0.000 0.271 180 Q C 0.240 176.247 176.000 0.010 0.000 1.067 180 Q CA -0.464 55.348 55.803 0.016 0.000 0.839 180 Q CB 1.877 30.625 28.738 0.016 0.000 1.354 180 Q HN 0.788 nan 8.270 nan 0.000 0.447 181 E N 0.621 120.828 120.200 0.012 0.000 2.418 181 E HA 0.207 4.528 4.350 -0.048 0.000 0.261 181 E C -1.098 175.506 176.600 0.007 0.000 1.070 181 E CA -0.143 56.262 56.400 0.008 0.000 0.931 181 E CB 0.616 30.322 29.700 0.010 0.000 0.954 181 E HN 0.346 nan 8.360 nan 0.000 0.439 182 V N 4.219 124.136 119.914 0.004 0.000 2.357 182 V HA 0.067 4.158 4.120 -0.048 0.000 0.281 182 V C -0.481 175.615 176.094 0.003 0.000 1.015 182 V CA -0.817 61.485 62.300 0.004 0.000 0.827 182 V CB 1.040 32.864 31.823 0.002 0.000 1.018 182 V HN 0.796 nan 8.190 nan 0.000 0.432 183 E N 3.908 124.111 120.200 0.004 0.000 2.765 183 E HA 0.202 4.523 4.350 -0.048 0.000 0.256 183 E C 1.400 178.001 176.600 0.003 0.000 0.935 183 E CA 1.578 57.981 56.400 0.004 0.000 0.954 183 E CB 0.193 29.896 29.700 0.005 0.000 0.908 183 E HN 1.093 nan 8.360 nan 0.000 0.500 184 G N 4.433 113.234 108.800 0.002 0.000 2.175 184 G HA2 -0.297 3.634 3.960 -0.048 0.000 0.265 184 G HA3 -0.297 3.634 3.960 -0.048 0.000 0.265 184 G C -0.030 174.870 174.900 0.001 0.000 0.979 184 G CA 0.660 45.761 45.100 0.002 0.000 0.663 184 G HN 0.494 nan 8.290 nan 0.000 0.533 185 R N -0.493 120.007 120.500 0.000 0.000 2.670 185 R HA 0.692 5.003 4.340 -0.048 0.000 0.289 185 R C 0.348 176.647 176.300 -0.002 0.000 0.965 185 R CA -0.337 55.763 56.100 -0.001 0.000 0.899 185 R CB 1.495 31.794 30.300 -0.000 0.000 1.173 185 R HN 0.544 nan 8.270 nan 0.000 0.456 186 A N 2.145 124.963 122.820 -0.003 0.000 2.958 186 A HA 0.322 4.613 4.320 -0.048 0.000 0.247 186 A C 0.368 177.948 177.584 -0.005 0.000 1.679 186 A CA -0.219 51.816 52.037 -0.004 0.000 1.345 186 A CB -0.775 18.223 19.000 -0.005 0.000 1.013 186 A HN 0.443 nan 8.150 nan 0.000 0.641 187 V N -3.273 116.638 119.914 -0.005 0.000 3.188 187 V HA 0.783 4.874 4.120 -0.048 0.000 0.305 187 V C -1.160 174.932 176.094 -0.005 0.000 1.232 187 V CA -1.440 60.857 62.300 -0.005 0.000 1.043 187 V CB 1.975 33.795 31.823 -0.004 0.000 1.068 187 V HN 0.332 nan 8.190 nan 0.000 0.439 188 R N 1.468 121.965 120.500 -0.005 0.000 2.513 188 R HA 0.824 5.135 4.340 -0.048 0.000 0.301 188 R C -0.386 175.912 176.300 -0.002 0.000 0.968 188 R CA -0.259 55.839 56.100 -0.004 0.000 0.872 188 R CB 2.072 32.368 30.300 -0.006 0.000 1.177 188 R HN 1.207 nan 8.270 nan 0.000 0.444 189 A N 1.655 124.475 122.820 0.001 0.000 2.327 189 A HA 0.554 4.845 4.320 -0.048 0.000 0.283 189 A C 0.650 178.236 177.584 0.003 0.000 1.127 189 A CA 0.271 52.309 52.037 0.002 0.000 0.810 189 A CB 0.504 19.506 19.000 0.004 0.000 1.066 189 A HN 1.069 nan 8.150 nan 0.000 0.492 190 A N 1.809 124.630 122.820 0.002 0.000 2.519 190 A HA -0.063 4.229 4.320 -0.048 0.000 0.297 190 A C -1.582 176.003 177.584 0.002 0.000 1.472 190 A CA 0.587 52.626 52.037 0.003 0.000 0.739 190 A CB -2.101 16.902 19.000 0.006 0.000 1.096 190 A HN 0.737 nan 8.150 nan 0.000 0.414 191 P HA 0.705 nan 4.420 nan 0.000 0.279 191 P C 0.813 178.109 177.300 -0.007 0.000 1.282 191 P CA 0.676 63.772 63.100 -0.005 0.000 0.788 191 P CB 1.423 33.117 31.700 -0.011 0.000 1.139 192 G N -0.917 107.876 108.800 -0.012 0.000 2.498 192 G HA2 0.432 4.363 3.960 -0.048 0.000 0.181 192 G HA3 0.432 4.363 3.960 -0.048 0.000 0.181 192 G C -1.661 173.226 174.900 -0.022 0.000 1.169 192 G CA -0.491 44.601 45.100 -0.012 0.000 0.992 192 G HN 0.405 nan 8.290 nan 0.000 0.490 193 M N 0.384 119.973 119.600 -0.019 0.000 2.464 193 M HA 0.573 5.024 4.480 -0.048 0.000 0.308 193 M C -0.823 175.461 176.300 -0.026 0.000 1.127 193 M CA -0.925 54.356 55.300 -0.031 0.000 0.913 193 M CB 1.412 33.998 32.600 -0.024 0.000 1.689 193 M HN 0.425 nan 8.290 nan 0.000 0.445 194 L N 4.181 125.374 121.223 -0.049 0.000 2.416 194 L HA 0.302 4.614 4.340 -0.048 0.000 0.272 194 L C 0.191 177.059 176.870 -0.004 0.000 1.161 194 L CA 0.875 55.696 54.840 -0.032 0.000 0.845 194 L CB 0.119 42.127 42.059 -0.086 0.000 1.119 194 L HN 0.556 nan 8.230 nan 0.000 0.464 195 R N 2.584 123.099 120.500 0.025 0.000 2.837 195 R HA 0.575 4.886 4.340 -0.048 0.000 0.271 195 R C 0.549 176.891 176.300 0.071 0.000 0.993 195 R CA -0.306 55.822 56.100 0.047 0.000 0.931 195 R CB 1.160 31.484 30.300 0.040 0.000 1.206 195 R HN 0.796 nan 8.270 nan 0.000 0.474 196 G N 2.150 111.012 108.800 0.103 0.000 2.700 196 G HA2 -0.432 3.499 3.960 -0.048 0.000 0.350 196 G HA3 -0.432 3.499 3.960 -0.048 0.000 0.350 196 G C 0.652 175.614 174.900 0.103 0.000 1.250 196 G CA 1.129 46.309 45.100 0.134 0.000 0.978 196 G HN 0.712 nan 8.290 nan 0.000 0.551 197 D N 1.736 122.165 120.400 0.048 0.000 2.182 197 D HA -0.085 4.526 4.640 -0.048 0.000 0.201 197 D C 2.516 178.835 176.300 0.031 0.000 0.986 197 D CA 1.608 55.611 54.000 0.004 0.000 0.847 197 D CB -0.326 40.467 40.800 -0.011 0.000 0.942 197 D HN 0.835 nan 8.370 nan 0.000 0.467 198 E N 0.202 120.436 120.200 0.056 0.000 2.208 198 E HA -0.127 4.195 4.350 -0.048 0.000 0.193 198 E C 2.014 178.696 176.600 0.136 0.000 0.988 198 E CA 0.728 57.177 56.400 0.080 0.000 0.828 198 E CB -0.432 29.309 29.700 0.068 0.000 0.763 198 E HN 0.236 nan 8.360 nan 0.000 0.478 199 C N 1.010 120.388 119.300 0.129 0.000 2.457 199 C HA 0.004 4.436 4.460 -0.048 0.000 0.278 199 C C 2.777 177.910 174.990 0.240 0.000 1.309 199 C CA 0.212 59.338 59.018 0.181 0.000 1.735 199 C CB -0.655 27.174 27.740 0.150 0.000 1.992 199 C HN 0.296 nan 8.230 nan 0.000 0.493 200 V N 1.656 121.655 119.914 0.140 0.000 2.307 200 V HA -0.192 3.899 4.120 -0.048 0.000 0.245 200 V C 2.783 178.924 176.094 0.080 0.000 1.045 200 V CA 2.241 64.585 62.300 0.072 0.000 1.024 200 V CB -1.276 30.482 31.823 -0.109 0.000 0.651 200 V HN 0.575 nan 8.190 nan 0.000 0.449 201 A N -0.439 122.423 122.820 0.070 0.000 1.940 201 A HA -0.264 4.027 4.320 -0.048 0.000 0.219 201 A C 2.119 179.744 177.584 0.068 0.000 1.176 201 A CA 2.115 54.178 52.037 0.043 0.000 0.631 201 A CB -0.751 18.269 19.000 0.033 0.000 0.814 201 A HN 0.561 nan 8.150 nan 0.000 0.446 202 F N 1.007 120.985 119.950 0.047 0.000 2.102 202 F HA -0.089 4.410 4.527 -0.047 0.000 0.298 202 F C 2.483 178.390 175.800 0.179 0.000 1.105 202 F CA 1.358 59.432 58.000 0.123 0.000 1.239 202 F CB -0.417 38.681 39.000 0.162 0.000 0.991 202 F HN 0.251 nan 8.300 nan 0.000 0.474 203 A N 1.021 124.006 122.820 0.275 0.000 1.877 203 A HA -0.178 4.113 4.320 -0.048 0.000 0.216 203 A C 2.252 179.845 177.584 0.014 0.000 1.186 203 A CA 1.574 53.719 52.037 0.180 0.000 0.620 203 A CB -0.624 18.517 19.000 0.236 0.000 0.822 203 A HN 0.354 nan 8.150 nan 0.000 0.443 204 R N -0.296 120.193 120.500 -0.018 0.000 2.105 204 R HA -0.137 4.174 4.340 -0.048 0.000 0.239 204 R C 2.206 178.394 176.300 -0.186 0.000 1.135 204 R CA 1.604 57.658 56.100 -0.077 0.000 0.967 204 R CB -0.991 29.268 30.300 -0.068 0.000 0.861 204 R HN 0.730 nan 8.270 nan 0.000 0.442 205 R N -0.187 120.117 120.500 -0.328 0.000 2.105 205 R HA -0.146 4.165 4.340 -0.048 0.000 0.239 205 R C 0.909 176.730 176.300 -0.797 0.000 1.135 205 R CA 1.598 57.319 56.100 -0.632 0.000 0.967 205 R CB -0.108 29.665 30.300 -0.878 0.000 0.861 205 R HN 0.286 nan 8.270 nan 0.000 0.442 206 W N -0.361 120.755 121.300 -0.307 0.000 3.239 206 W HA 0.360 5.003 4.660 -0.030 0.000 0.368 206 W C 0.740 177.136 176.519 -0.205 0.000 1.154 206 W CA 0.016 57.181 57.345 -0.299 0.000 1.860 206 W CB 0.761 29.952 29.460 -0.449 0.000 1.094 206 W HN 0.312 nan 8.180 nan 0.000 0.643 207 G N 1.540 110.337 108.800 -0.004 0.000 2.221 207 G HA2 -0.299 3.632 3.960 -0.048 0.000 0.265 207 G HA3 -0.299 3.632 3.960 -0.048 0.000 0.265 207 G C -0.294 174.636 174.900 0.050 0.000 1.041 207 G CA -0.050 45.056 45.100 0.010 0.000 0.807 207 G HN 0.239 nan 8.290 nan 0.000 0.502 208 L N -0.864 120.407 121.223 0.081 0.000 2.322 208 L HA 0.649 4.960 4.340 -0.048 0.000 0.269 208 L C 0.510 177.459 176.870 0.131 0.000 1.012 208 L CA -1.394 53.524 54.840 0.130 0.000 0.815 208 L CB 1.218 43.398 42.059 0.200 0.000 1.295 208 L HN -0.149 nan 8.230 nan 0.000 0.438 209 K N 1.099 121.588 120.400 0.148 0.000 2.118 209 K HA 0.576 4.867 4.320 -0.048 0.000 0.264 209 K C -0.837 175.876 176.600 0.187 0.000 1.000 209 K CA -0.478 55.895 56.287 0.143 0.000 0.929 209 K CB 2.495 35.071 32.500 0.127 0.000 1.021 209 K HN 0.330 nan 8.250 nan 0.000 0.463 210 V N 2.028 122.063 119.914 0.201 0.000 2.760 210 V HA 0.603 4.694 4.120 -0.048 0.000 0.309 210 V C -0.915 175.372 176.094 0.322 0.000 1.077 210 V CA -0.462 61.998 62.300 0.268 0.000 0.910 210 V CB 1.336 33.336 31.823 0.294 0.000 1.008 210 V HN 1.090 nan 8.190 nan 0.000 0.424 211 C N 2.484 121.916 119.300 0.219 0.000 3.336 211 C HA 0.944 5.376 4.460 -0.048 0.000 0.339 211 C C -0.014 174.826 174.990 -0.251 0.000 1.468 211 C CA 0.025 59.057 59.018 0.024 0.000 1.287 211 C CB 1.164 28.901 27.740 -0.006 0.000 1.682 211 C HN 1.195 nan 8.230 nan 0.000 0.451 212 T N -1.384 112.893 114.554 -0.461 0.000 2.895 212 T HA 0.576 4.897 4.350 -0.048 0.000 0.283 212 T C 0.740 175.306 174.700 -0.224 0.000 1.014 212 T CA -0.641 61.210 62.100 -0.414 0.000 1.037 212 T CB 0.945 69.471 68.868 -0.571 0.000 1.006 212 T HN 0.646 nan 8.240 nan 0.000 0.468 213 I N 0.948 121.408 120.570 -0.184 0.000 2.361 213 I HA -0.113 4.028 4.170 -0.048 0.000 0.251 213 I C 2.778 178.817 176.117 -0.129 0.000 1.133 213 I CA 1.310 62.518 61.300 -0.152 0.000 1.413 213 I CB -0.248 37.642 38.000 -0.183 0.000 1.073 213 I HN 0.902 nan 8.210 nan 0.000 0.424 214 E N 1.238 121.354 120.200 -0.139 0.000 2.070 214 E HA -0.292 4.029 4.350 -0.048 0.000 0.197 214 E C 1.524 178.073 176.600 -0.085 0.000 1.004 214 E CA 1.907 58.243 56.400 -0.106 0.000 0.805 214 E CB 0.054 29.689 29.700 -0.110 0.000 0.744 214 E HN 0.427 nan 8.360 nan 0.000 0.451 215 D N 0.125 120.459 120.400 -0.110 0.000 2.178 215 D HA -0.148 4.463 4.640 -0.048 0.000 0.202 215 D C 1.912 178.196 176.300 -0.027 0.000 0.974 215 D CA 0.723 54.687 54.000 -0.060 0.000 0.841 215 D CB -0.264 40.495 40.800 -0.069 0.000 0.953 215 D HN 0.281 nan 8.370 nan 0.000 0.478 216 M N 0.061 119.623 119.600 -0.063 0.000 2.149 216 M HA -0.157 4.294 4.480 -0.048 0.000 0.261 216 M C 1.904 178.207 176.300 0.004 0.000 1.064 216 M CA 1.262 56.533 55.300 -0.048 0.000 1.102 216 M CB 0.043 32.589 32.600 -0.090 0.000 1.369 216 M HN -0.046 nan 8.290 nan 0.000 0.408 217 I N -0.180 120.377 120.570 -0.022 0.000 2.202 217 I HA -0.231 3.910 4.170 -0.048 0.000 0.242 217 I C 2.567 178.690 176.117 0.009 0.000 1.091 217 I CA 1.149 62.442 61.300 -0.013 0.000 1.368 217 I CB -0.565 37.414 38.000 -0.035 0.000 1.058 217 I HN 0.326 nan 8.210 nan 0.000 0.410 218 A N 0.044 122.870 122.820 0.009 0.000 1.940 218 A HA -0.332 3.959 4.320 -0.048 0.000 0.219 218 A C 2.148 179.752 177.584 0.035 0.000 1.176 218 A CA 2.286 54.331 52.037 0.013 0.000 0.631 218 A CB -1.054 17.951 19.000 0.010 0.000 0.814 218 A HN 0.556 nan 8.150 nan 0.000 0.446 219 H N -0.397 118.653 119.070 -0.033 0.000 2.270 219 H HA -0.103 4.425 4.556 -0.047 0.000 0.299 219 H C 1.899 177.211 175.328 -0.027 0.000 1.077 219 H CA 2.306 58.337 56.048 -0.027 0.000 1.294 219 H CB -0.268 29.476 29.762 -0.031 0.000 1.371 219 H HN 0.112 nan 8.280 nan 0.000 0.491 220 V N 1.043 121.017 119.914 0.100 0.000 2.332 220 V HA -0.266 3.825 4.120 -0.048 0.000 0.248 220 V C 2.144 178.213 176.094 -0.041 0.000 1.055 220 V CA 2.304 64.619 62.300 0.026 0.000 1.038 220 V CB -0.553 31.296 31.823 0.044 0.000 0.651 220 V HN 0.547 nan 8.190 nan 0.000 0.450 221 E N -0.168 120.012 120.200 -0.033 0.000 2.209 221 E HA -0.270 4.051 4.350 -0.048 0.000 0.196 221 E C 2.220 178.783 176.600 -0.062 0.000 0.993 221 E CA 1.139 57.515 56.400 -0.040 0.000 0.819 221 E CB -0.183 29.500 29.700 -0.029 0.000 0.745 221 E HN 0.600 nan 8.360 nan 0.000 0.477 222 K N -0.229 120.109 120.400 -0.102 0.000 2.152 222 K HA -0.105 4.186 4.320 -0.048 0.000 0.206 222 K C 1.990 178.529 176.600 -0.101 0.000 1.048 222 K CA 1.525 57.742 56.287 -0.117 0.000 0.933 222 K CB 0.052 32.445 32.500 -0.179 0.000 0.721 222 K HN 0.033 nan 8.250 nan 0.000 0.447 223 T N 0.367 114.858 114.554 -0.105 0.000 3.021 223 T HA 0.028 4.350 4.350 -0.048 0.000 0.245 223 T C 1.206 175.878 174.700 -0.046 0.000 1.028 223 T CA 0.590 62.647 62.100 -0.072 0.000 1.139 223 T CB 0.230 69.055 68.868 -0.071 0.000 0.884 223 T HN 0.124 nan 8.240 nan 0.000 0.457 224 E N 0.766 120.941 120.200 -0.041 0.000 2.472 224 E HA 0.329 4.650 4.350 -0.048 0.000 0.196 224 E C 1.203 177.787 176.600 -0.026 0.000 1.033 224 E CA 0.211 56.594 56.400 -0.028 0.000 0.886 224 E CB 0.297 29.983 29.700 -0.023 0.000 0.944 224 E HN 0.505 nan 8.360 nan 0.000 0.492 225 G N 2.219 111.002 108.800 -0.030 0.000 2.829 225 G HA2 -0.251 3.680 3.960 -0.048 0.000 0.628 225 G HA3 -0.251 3.680 3.960 -0.048 0.000 0.628 225 G C -0.568 174.318 174.900 -0.022 0.000 1.412 225 G CA -0.651 44.434 45.100 -0.025 0.000 0.864 225 G HN 0.055 nan 8.290 nan 0.000 0.544 226 K N 0.295 120.683 120.400 -0.020 0.000 2.322 226 K HA 0.344 4.635 4.320 -0.048 0.000 0.283 226 K C 0.976 177.566 176.600 -0.017 0.000 1.042 226 K CA -0.812 55.464 56.287 -0.019 0.000 0.958 226 K CB 1.373 33.863 32.500 -0.017 0.000 0.984 226 K HN 0.413 nan 8.250 nan 0.000 0.473 227 L N 0.000 121.212 121.223 -0.018 0.000 2.949 227 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 227 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 227 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502