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 1v1p_1_A DATA FIRST_RESID 21 DATA SEQUENCE HLHDIRDLHR YYSSESFEYS NVSGKVENYN GSNVVRFNPQ NHQLFLLGKD DATA SEQUENCE KEQYKEGLQG QNVFVVQELI DPNGRLSTVG GVTKKNNKTS ETNTPLFVNK DATA SEQUENCE VNGEDLDASI DSFLIQKEEI SLKELDFKIR QQLVNNYGLY KGTSKYGKII DATA SEQUENCE INLKDENKVE IDLGDKLQFE RMGDVLNSKD IRGISVTINQ I 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 21 H HA 0.000 nan 4.556 nan 0.000 0.296 21 H C 0.000 175.074 175.328 -0.423 0.000 0.993 21 H CA 0.000 55.876 56.048 -0.288 0.000 1.023 21 H CB 0.000 29.584 29.762 -0.297 0.000 1.292 22 L N 4.643 125.716 121.223 -0.250 0.000 2.325 22 L HA 0.189 4.529 4.340 -0.001 0.000 0.284 22 L C 0.328 177.026 176.870 -0.286 0.000 1.089 22 L CA -0.262 54.437 54.840 -0.235 0.000 0.836 22 L CB 0.079 41.999 42.059 -0.231 0.000 1.184 22 L HN 0.622 nan 8.230 nan 0.000 0.444 23 H N 3.627 122.692 119.070 -0.009 0.000 2.497 23 H HA 0.260 4.815 4.556 -0.001 0.000 0.348 23 H C -0.378 174.926 175.328 -0.040 0.000 1.335 23 H CA -0.659 55.378 56.048 -0.019 0.000 1.395 23 H CB 1.248 31.015 29.762 0.008 0.000 1.658 23 H HN 0.547 nan 8.280 nan 0.000 0.613 24 D N 0.370 120.828 120.400 0.096 0.000 5.686 24 D HA -0.187 4.453 4.640 -0.001 0.000 0.230 24 D C 0.694 176.971 176.300 -0.038 0.000 1.687 24 D CA 0.134 54.151 54.000 0.028 0.000 1.416 24 D CB 0.188 41.011 40.800 0.037 0.000 0.574 24 D HN 0.645 nan 8.370 nan 0.000 0.304 25 I N 4.214 124.763 120.570 -0.035 0.000 2.264 25 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 25 I C 2.514 178.627 176.117 -0.006 0.000 1.111 25 I CA 1.331 62.612 61.300 -0.031 0.000 1.382 25 I CB 0.064 38.074 38.000 0.016 0.000 1.060 25 I HN 0.391 nan 8.210 nan 0.000 0.418 26 R N 0.338 120.843 120.500 0.008 0.000 2.090 26 R HA -0.131 4.209 4.340 -0.001 0.000 0.228 26 R C 1.847 178.184 176.300 0.062 0.000 1.110 26 R CA 1.559 57.683 56.100 0.039 0.000 0.973 26 R CB -0.274 30.040 30.300 0.023 0.000 0.869 26 R HN 0.421 nan 8.270 nan 0.000 0.440 27 D N 0.711 121.120 120.400 0.014 0.000 2.117 27 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 27 D C 1.969 178.256 176.300 -0.021 0.000 0.982 27 D CA 0.970 54.973 54.000 0.006 0.000 0.828 27 D CB -0.082 40.707 40.800 -0.017 0.000 0.967 27 D HN 0.164 nan 8.370 nan 0.000 0.464 28 L N 0.358 121.498 121.223 -0.139 0.000 2.046 28 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 28 L C 2.587 179.383 176.870 -0.124 0.000 1.077 28 L CA 1.136 55.792 54.840 -0.307 0.000 0.747 28 L CB -0.553 40.932 42.059 -0.956 0.000 0.896 28 L HN 0.224 nan 8.230 nan 0.000 0.432 29 H N 0.531 119.532 119.070 -0.115 0.000 2.319 29 H HA -0.208 4.348 4.556 -0.001 0.000 0.299 29 H C 2.473 177.877 175.328 0.128 0.000 1.092 29 H CA 1.962 58.084 56.048 0.124 0.000 1.302 29 H CB 0.165 30.003 29.762 0.126 0.000 1.373 29 H HN 0.207 nan 8.280 nan 0.000 0.497 30 R N -0.404 120.182 120.500 0.144 0.000 2.075 30 R HA -0.176 4.164 4.340 -0.001 0.000 0.232 30 R C 2.302 178.640 176.300 0.064 0.000 1.126 30 R CA 1.535 57.688 56.100 0.089 0.000 0.963 30 R CB -0.622 29.749 30.300 0.118 0.000 0.858 30 R HN 0.367 nan 8.270 nan 0.000 0.435 31 Y N 0.039 120.309 120.300 -0.051 0.000 2.181 31 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 31 Y C 1.203 177.022 175.900 -0.135 0.000 1.146 31 Y CA 1.715 59.751 58.100 -0.107 0.000 1.164 31 Y CB -0.234 38.096 38.460 -0.215 0.000 0.982 31 Y HN 0.075 nan 8.280 nan 0.000 0.515 32 Y N -0.804 119.503 120.300 0.013 0.000 2.490 32 Y HA 0.074 4.624 4.550 -0.001 0.000 0.281 32 Y C 2.062 177.727 175.900 -0.393 0.000 1.174 32 Y CA 0.732 58.648 58.100 -0.306 0.000 1.295 32 Y CB 0.086 38.486 38.460 -0.099 0.000 1.062 32 Y HN 0.057 nan 8.280 nan 0.000 0.522 33 S N -1.265 114.352 115.700 -0.138 0.000 2.524 33 S HA 0.032 4.501 4.470 -0.001 0.000 0.215 33 S C 1.001 175.579 174.600 -0.038 0.000 0.986 33 S CA 0.050 58.166 58.200 -0.141 0.000 0.911 33 S CB -0.099 62.958 63.200 -0.238 0.000 0.805 33 S HN 0.389 nan 8.310 nan 0.000 0.501 34 S N 1.674 117.379 115.700 0.009 0.000 2.606 34 S HA 0.243 4.713 4.470 -0.001 0.000 0.257 34 S C -0.140 174.474 174.600 0.023 0.000 1.327 34 S CA -0.592 57.611 58.200 0.006 0.000 0.984 34 S CB 0.368 63.527 63.200 -0.068 0.000 0.941 34 S HN 0.312 nan 8.310 nan 0.000 0.576 35 E N 0.689 120.807 120.200 -0.137 0.000 2.343 35 E HA 0.439 4.789 4.350 -0.001 0.000 0.269 35 E C -0.416 175.765 176.600 -0.697 0.000 1.047 35 E CA -0.444 55.760 56.400 -0.327 0.000 0.874 35 E CB 1.231 30.727 29.700 -0.340 0.000 1.033 35 E HN 0.733 nan 8.360 nan 0.000 0.409 36 S N 1.591 116.785 115.700 -0.844 0.000 2.568 36 S HA 0.705 5.174 4.470 -0.001 0.000 0.293 36 S C -0.778 173.086 174.600 -1.228 0.000 1.089 36 S CA -0.919 56.590 58.200 -1.152 0.000 0.945 36 S CB 0.804 63.377 63.200 -1.045 0.000 1.077 36 S HN 0.362 nan 8.310 nan 0.000 0.485 37 F N 0.199 119.792 119.950 -0.594 0.000 2.611 37 F HA 0.761 5.287 4.527 -0.001 0.000 0.324 37 F C 0.140 175.536 175.800 -0.674 0.000 1.061 37 F CA -0.854 56.807 58.000 -0.565 0.000 0.954 37 F CB 1.773 40.399 39.000 -0.623 0.000 1.301 37 F HN 0.694 nan 8.300 nan 0.000 0.482 38 E N 0.708 120.670 120.200 -0.396 0.000 2.246 38 E HA 0.458 4.808 4.350 -0.001 0.000 0.266 38 E C -2.110 174.279 176.600 -0.352 0.000 0.880 38 E CA -0.444 55.799 56.400 -0.261 0.000 0.762 38 E CB 1.268 30.994 29.700 0.044 0.000 1.180 38 E HN 0.554 nan 8.360 nan 0.000 0.416 39 Y N 1.620 121.945 120.300 0.041 0.000 2.468 39 Y HA 0.590 5.140 4.550 -0.001 0.000 0.342 39 Y C 0.044 175.924 175.900 -0.034 0.000 1.021 39 Y CA -1.031 57.067 58.100 -0.002 0.000 1.079 39 Y CB 2.396 40.842 38.460 -0.023 0.000 1.226 39 Y HN 0.518 nan 8.280 nan 0.000 0.460 40 S N 0.624 116.412 115.700 0.146 0.000 2.638 40 S HA 0.317 4.787 4.470 -0.001 0.000 0.302 40 S C -0.184 174.417 174.600 0.001 0.000 1.096 40 S CA -1.200 57.028 58.200 0.046 0.000 0.953 40 S CB 1.518 64.744 63.200 0.043 0.000 1.107 40 S HN 0.872 nan 8.310 nan 0.000 0.503 41 N N -0.402 118.279 118.700 -0.031 0.000 2.735 41 N HA -0.137 4.602 4.740 -0.001 0.000 0.248 41 N C -1.031 174.418 175.510 -0.101 0.000 1.083 41 N CA 0.252 53.271 53.050 -0.052 0.000 0.703 41 N CB -0.696 37.775 38.487 -0.027 0.000 1.005 41 N HN 0.473 nan 8.380 nan 0.000 0.550 42 V N 1.778 121.590 119.914 -0.169 0.000 2.408 42 V HA 0.283 4.402 4.120 -0.001 0.000 0.267 42 V C 0.480 176.400 176.094 -0.289 0.000 1.047 42 V CA -0.089 62.019 62.300 -0.320 0.000 0.937 42 V CB 1.346 32.836 31.823 -0.555 0.000 0.999 42 V HN 0.382 nan 8.190 nan 0.000 0.472 43 S N 3.807 119.374 115.700 -0.223 0.000 2.521 43 S HA 0.948 5.418 4.470 -0.001 0.000 0.295 43 S C -0.304 174.221 174.600 -0.125 0.000 1.098 43 S CA -0.271 57.833 58.200 -0.160 0.000 0.999 43 S CB 2.172 65.318 63.200 -0.091 0.000 1.034 43 S HN 1.029 nan 8.310 nan 0.000 0.483 44 G N 0.412 109.151 108.800 -0.101 0.000 2.690 44 G HA2 0.630 4.590 3.960 -0.001 0.000 0.291 44 G HA3 0.630 4.590 3.960 -0.001 0.000 0.291 44 G C 0.131 175.015 174.900 -0.026 0.000 1.403 44 G CA -0.268 44.812 45.100 -0.034 0.000 0.864 44 G HN 0.917 nan 8.290 nan 0.000 0.480 45 K N -0.685 119.711 120.400 -0.007 0.000 1.968 45 K HA 0.648 4.967 4.320 -0.001 0.000 0.215 45 K C 1.150 177.748 176.600 -0.003 0.000 1.040 45 K CA 1.807 58.092 56.287 -0.004 0.000 0.959 45 K CB -0.787 31.712 32.500 -0.001 0.000 0.740 45 K HN 2.220 nan 8.250 nan 0.000 0.443 46 V N -0.400 119.512 119.914 -0.004 0.000 2.350 46 V HA 0.307 4.427 4.120 -0.001 0.000 0.287 46 V C -2.478 173.611 176.094 -0.009 0.000 1.753 46 V CA -0.239 62.057 62.300 -0.005 0.000 0.765 46 V CB 0.793 32.620 31.823 0.007 0.000 1.290 46 V HN 0.814 nan 8.190 nan 0.000 0.372 47 E N 3.179 123.368 120.200 -0.019 0.000 2.378 47 E HA 0.429 4.779 4.350 -0.001 0.000 0.283 47 E C -1.276 175.315 176.600 -0.014 0.000 0.979 47 E CA -0.701 55.692 56.400 -0.013 0.000 0.795 47 E CB 1.723 31.414 29.700 -0.015 0.000 1.221 47 E HN 0.846 nan 8.360 nan 0.000 0.428 48 N N 1.911 120.616 118.700 0.008 0.000 2.422 48 N HA 0.151 4.890 4.740 -0.001 0.000 0.264 48 N C -1.827 173.723 175.510 0.066 0.000 1.063 48 N CA -0.021 53.040 53.050 0.018 0.000 0.959 48 N CB 0.414 38.907 38.487 0.011 0.000 1.087 48 N HN 0.419 nan 8.380 nan 0.000 0.483 49 Y N 4.020 124.259 120.300 -0.101 0.000 2.388 49 Y HA 0.230 4.780 4.550 -0.001 0.000 0.328 49 Y C -0.377 175.513 175.900 -0.018 0.000 0.963 49 Y CA -1.079 56.974 58.100 -0.079 0.000 1.240 49 Y CB 0.049 38.411 38.460 -0.163 0.000 1.118 49 Y HN 0.760 nan 8.280 nan 0.000 0.484 50 N N 3.558 122.122 118.700 -0.227 0.000 2.837 50 N HA -0.136 4.604 4.740 -0.001 0.000 0.293 50 N C 0.775 176.266 175.510 -0.031 0.000 1.035 50 N CA 1.456 54.414 53.050 -0.153 0.000 0.831 50 N CB -1.086 37.258 38.487 -0.239 0.000 0.957 50 N HN 1.188 nan 8.380 nan 0.000 0.594 51 G N -0.719 108.082 108.800 0.002 0.000 3.597 51 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.202 51 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.202 51 G C 0.094 175.027 174.900 0.054 0.000 1.702 51 G CA 0.218 45.336 45.100 0.031 0.000 1.354 51 G HN 1.533 nan 8.290 nan 0.000 0.609 52 S N 1.237 116.996 115.700 0.098 0.000 2.617 52 S HA 0.622 5.091 4.470 -0.001 0.000 0.269 52 S C -0.001 174.616 174.600 0.029 0.000 1.292 52 S CA 0.192 58.456 58.200 0.105 0.000 1.010 52 S CB 1.371 64.706 63.200 0.226 0.000 0.944 52 S HN 0.757 nan 8.310 nan 0.000 0.536 53 N N -0.407 118.299 118.700 0.009 0.000 2.508 53 N HA 0.675 5.415 4.740 -0.001 0.000 0.285 53 N C -1.073 174.352 175.510 -0.142 0.000 1.144 53 N CA -0.733 52.293 53.050 -0.040 0.000 0.978 53 N CB 1.256 39.747 38.487 0.006 0.000 1.180 53 N HN 0.472 nan 8.380 nan 0.000 0.484 54 V N 0.409 120.226 119.914 -0.162 0.000 3.159 54 V HA 0.568 4.688 4.120 -0.001 0.000 0.308 54 V C -1.028 174.998 176.094 -0.113 0.000 1.190 54 V CA -0.763 61.380 62.300 -0.262 0.000 1.037 54 V CB 2.413 33.975 31.823 -0.435 0.000 1.060 54 V HN 0.339 nan 8.190 nan 0.000 0.437 55 V N 2.352 122.228 119.914 -0.064 0.000 2.532 55 V HA 0.482 4.602 4.120 -0.001 0.000 0.294 55 V C -0.407 175.777 176.094 0.150 0.000 1.036 55 V CA -0.742 61.575 62.300 0.028 0.000 0.876 55 V CB 1.793 33.627 31.823 0.019 0.000 1.012 55 V HN 0.855 nan 8.190 nan 0.000 0.432 56 R N 4.250 124.807 120.500 0.096 0.000 2.410 56 R HA 0.833 5.173 4.340 -0.001 0.000 0.288 56 R C -0.652 175.800 176.300 0.255 0.000 1.051 56 R CA -0.100 56.055 56.100 0.092 0.000 1.021 56 R CB 1.008 31.293 30.300 -0.025 0.000 1.032 56 R HN 0.724 nan 8.270 nan 0.000 0.481 57 F N -1.155 118.769 119.950 -0.044 0.000 2.713 57 F HA 0.371 4.898 4.527 -0.001 0.000 0.311 57 F C -0.507 175.264 175.800 -0.048 0.000 1.141 57 F CA -1.284 56.676 58.000 -0.067 0.000 0.939 57 F CB 1.546 40.480 39.000 -0.109 0.000 1.325 57 F HN 0.562 nan 8.300 nan 0.000 0.453 58 N N -1.131 117.566 118.700 -0.005 0.000 2.377 58 N HA 0.272 5.012 4.740 -0.001 0.000 0.259 58 N C -2.149 173.303 175.510 -0.096 0.000 1.332 58 N CA -0.928 52.067 53.050 -0.092 0.000 0.877 58 N CB 0.090 38.534 38.487 -0.071 0.000 1.299 58 N HN 0.476 nan 8.380 nan 0.000 0.501 59 P HA -0.120 nan 4.420 nan 0.000 0.274 59 P C -0.357 176.843 177.300 -0.165 0.000 1.370 59 P CA 0.507 63.498 63.100 -0.181 0.000 0.760 59 P CB -0.281 31.194 31.700 -0.375 0.000 1.308 60 Q N 0.588 120.303 119.800 -0.141 0.000 3.235 60 Q HA -0.247 4.093 4.340 -0.001 0.000 0.026 60 Q C -0.969 174.876 176.000 -0.260 0.000 1.710 60 Q CA 0.727 56.406 55.803 -0.208 0.000 0.240 60 Q CB -1.525 27.063 28.738 -0.250 0.000 0.585 60 Q HN 0.360 nan 8.270 nan 0.000 0.322 61 N N 1.589 120.107 118.700 -0.304 0.000 2.509 61 N HA 0.606 5.346 4.740 -0.001 0.000 0.287 61 N C -1.181 174.017 175.510 -0.519 0.000 1.121 61 N CA -0.239 52.622 53.050 -0.315 0.000 0.977 61 N CB 0.537 38.894 38.487 -0.217 0.000 1.167 61 N HN 0.613 nan 8.380 nan 0.000 0.476 62 H N 0.079 118.851 119.070 -0.497 0.000 2.928 62 H HA 0.406 4.962 4.556 -0.001 0.000 0.371 62 H C -1.153 173.859 175.328 -0.525 0.000 1.186 62 H CA -0.709 54.938 56.048 -0.668 0.000 1.134 62 H CB 1.650 30.559 29.762 -1.422 0.000 1.824 62 H HN 0.392 nan 8.280 nan 0.000 0.554 63 Q N 1.967 121.671 119.800 -0.160 0.000 2.284 63 Q HA 0.417 4.757 4.340 -0.001 0.000 0.269 63 Q C -2.034 174.047 176.000 0.135 0.000 1.026 63 Q CA -1.121 54.651 55.803 -0.053 0.000 0.831 63 Q CB 2.233 30.901 28.738 -0.116 0.000 1.322 63 Q HN 0.463 nan 8.270 nan 0.000 0.419 64 L N 3.893 125.211 121.223 0.157 0.000 2.372 64 L HA 0.564 4.904 4.340 -0.001 0.000 0.273 64 L C -1.976 174.965 176.870 0.118 0.000 0.989 64 L CA -0.123 54.862 54.840 0.242 0.000 0.841 64 L CB 0.935 43.173 42.059 0.298 0.000 1.225 64 L HN 0.502 nan 8.230 nan 0.000 0.414 65 F N 5.775 125.752 119.950 0.046 0.000 2.444 65 F HA 0.400 4.927 4.527 -0.001 0.000 0.360 65 F C 0.102 175.940 175.800 0.063 0.000 1.106 65 F CA -0.183 57.835 58.000 0.029 0.000 1.170 65 F CB 0.760 39.744 39.000 -0.026 0.000 1.113 65 F HN 0.318 nan 8.300 nan 0.000 0.521 66 L N 6.618 127.937 121.223 0.160 0.000 2.259 66 L HA 0.327 4.666 4.340 -0.001 0.000 0.288 66 L C -0.463 176.504 176.870 0.161 0.000 1.051 66 L CA -0.599 54.339 54.840 0.163 0.000 0.824 66 L CB 0.429 42.569 42.059 0.134 0.000 1.206 66 L HN 0.530 nan 8.230 nan 0.000 0.429 67 L N 0.762 122.092 121.223 0.178 0.000 3.132 67 L HA 0.737 5.077 4.340 -0.001 0.000 0.333 67 L C 0.039 176.994 176.870 0.142 0.000 1.293 67 L CA -0.186 54.747 54.840 0.155 0.000 0.809 67 L CB 0.343 42.505 42.059 0.171 0.000 1.244 67 L HN 0.453 nan 8.230 nan 0.000 0.586 68 G N -0.479 108.401 108.800 0.133 0.000 3.000 68 G HA2 0.450 4.410 3.960 -0.001 0.000 0.170 68 G HA3 0.450 4.410 3.960 -0.001 0.000 0.170 68 G C 0.445 175.400 174.900 0.092 0.000 1.160 68 G CA 0.102 45.273 45.100 0.118 0.000 0.945 68 G HN -0.001 nan 8.290 nan 0.000 0.593 69 K N 0.211 120.662 120.400 0.085 0.000 2.362 69 K HA 0.002 4.322 4.320 -0.001 0.000 0.200 69 K C 1.791 178.420 176.600 0.049 0.000 1.046 69 K CA 2.289 58.609 56.287 0.055 0.000 0.952 69 K CB -0.880 31.649 32.500 0.049 0.000 0.753 69 K HN 0.583 nan 8.250 nan 0.000 0.466 70 D N -0.212 120.257 120.400 0.114 0.000 2.249 70 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 70 D C 1.694 178.086 176.300 0.153 0.000 0.962 70 D CA 0.618 54.729 54.000 0.184 0.000 0.860 70 D CB -0.054 40.958 40.800 0.354 0.000 0.955 70 D HN 0.399 nan 8.370 nan 0.000 0.505 71 K N 0.642 121.113 120.400 0.118 0.000 2.113 71 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 71 K C 1.725 178.353 176.600 0.047 0.000 1.047 71 K CA 1.441 57.782 56.287 0.090 0.000 0.928 71 K CB 0.052 32.599 32.500 0.080 0.000 0.716 71 K HN 0.292 nan 8.250 nan 0.000 0.446 72 E N -0.144 120.066 120.200 0.015 0.000 2.028 72 E HA -0.232 4.118 4.350 -0.001 0.000 0.190 72 E C 2.116 178.665 176.600 -0.086 0.000 0.984 72 E CA 1.312 57.698 56.400 -0.024 0.000 0.800 72 E CB -0.045 29.638 29.700 -0.028 0.000 0.758 72 E HN 0.339 nan 8.360 nan 0.000 0.448 73 Q N 0.084 119.771 119.800 -0.189 0.000 2.269 73 Q HA -0.081 4.259 4.340 -0.001 0.000 0.201 73 Q C 0.252 175.916 176.000 -0.559 0.000 0.946 73 Q CA 1.105 56.651 55.803 -0.427 0.000 0.877 73 Q CB 0.176 28.544 28.738 -0.617 0.000 0.963 73 Q HN 0.337 nan 8.270 nan 0.000 0.472 74 Y N 0.070 120.380 120.300 0.016 0.000 2.617 74 Y HA 0.373 4.922 4.550 -0.001 0.000 0.328 74 Y C 0.781 176.686 175.900 0.008 0.000 0.946 74 Y CA -0.752 57.353 58.100 0.009 0.000 1.241 74 Y CB 0.636 39.101 38.460 0.007 0.000 1.226 74 Y HN -0.001 nan 8.280 nan 0.000 0.582 75 K N 0.580 121.028 120.400 0.080 0.000 2.439 75 K HA -0.138 4.182 4.320 -0.001 0.000 0.197 75 K C 0.905 177.537 176.600 0.053 0.000 1.041 75 K CA 1.224 57.545 56.287 0.056 0.000 0.970 75 K CB 0.426 32.940 32.500 0.022 0.000 0.773 75 K HN 0.405 nan 8.250 nan 0.000 0.479 76 E N -1.299 118.939 120.200 0.063 0.000 2.541 76 E HA 0.166 4.516 4.350 -0.001 0.000 0.219 76 E C -0.149 176.480 176.600 0.048 0.000 0.922 76 E CA 0.199 56.627 56.400 0.046 0.000 1.095 76 E CB 1.445 31.165 29.700 0.034 0.000 1.112 76 E HN 0.341 nan 8.360 nan 0.000 0.516 77 G N -0.520 108.326 108.800 0.077 0.000 2.352 77 G HA2 0.146 4.105 3.960 -0.001 0.000 0.283 77 G HA3 0.146 4.105 3.960 -0.001 0.000 0.283 77 G C -1.798 173.123 174.900 0.036 0.000 1.308 77 G CA -0.950 44.175 45.100 0.042 0.000 0.892 77 G HN -0.010 nan 8.290 nan 0.000 0.504 78 L N 0.488 121.677 121.223 -0.057 0.000 2.313 78 L HA 0.501 4.841 4.340 -0.001 0.000 0.283 78 L C 1.175 177.993 176.870 -0.086 0.000 1.013 78 L CA -0.612 54.145 54.840 -0.139 0.000 0.816 78 L CB 1.975 43.870 42.059 -0.273 0.000 1.236 78 L HN 0.783 nan 8.230 nan 0.000 0.419 79 Q N 1.897 121.667 119.800 -0.050 0.000 2.107 79 Q HA 0.148 4.488 4.340 -0.001 0.000 0.195 79 Q C 1.211 177.180 176.000 -0.053 0.000 0.964 79 Q CA 1.204 56.989 55.803 -0.030 0.000 0.833 79 Q CB 0.388 29.131 28.738 0.009 0.000 0.910 79 Q HN 0.874 nan 8.270 nan 0.000 0.465 80 G N -0.778 107.986 108.800 -0.061 0.000 5.129 80 G HA2 0.160 4.120 3.960 -0.001 0.000 0.253 80 G HA3 0.160 4.120 3.960 -0.001 0.000 0.253 80 G C -0.680 174.170 174.900 -0.084 0.000 0.912 80 G CA -0.416 44.643 45.100 -0.068 0.000 0.729 80 G HN 0.014 nan 8.290 nan 0.000 0.373 81 Q N 1.003 120.723 119.800 -0.134 0.000 2.492 81 Q HA 0.265 4.605 4.340 -0.001 0.000 0.238 81 Q C 0.351 176.279 176.000 -0.119 0.000 1.045 81 Q CA 0.281 56.001 55.803 -0.138 0.000 0.934 81 Q CB 0.617 29.191 28.738 -0.273 0.000 1.276 81 Q HN 0.318 nan 8.270 nan 0.000 0.521 82 N N -0.269 118.392 118.700 -0.065 0.000 2.509 82 N HA 0.342 5.081 4.740 -0.001 0.000 0.287 82 N C -1.238 174.253 175.510 -0.031 0.000 1.121 82 N CA -0.255 52.780 53.050 -0.025 0.000 0.977 82 N CB 1.352 39.851 38.487 0.020 0.000 1.167 82 N HN 0.153 nan 8.380 nan 0.000 0.476 83 V N 2.624 122.543 119.914 0.008 0.000 2.482 83 V HA 0.226 4.345 4.120 -0.001 0.000 0.295 83 V C -0.673 175.483 176.094 0.102 0.000 1.026 83 V CA -0.808 61.517 62.300 0.041 0.000 0.856 83 V CB 1.158 32.975 31.823 -0.010 0.000 1.001 83 V HN 0.504 nan 8.190 nan 0.000 0.424 84 F N 5.812 125.751 119.950 -0.018 0.000 2.456 84 F HA 0.599 5.125 4.527 -0.001 0.000 0.358 84 F C -0.025 175.754 175.800 -0.036 0.000 1.095 84 F CA 0.000 57.966 58.000 -0.057 0.000 1.216 84 F CB 1.365 40.338 39.000 -0.046 0.000 1.125 84 F HN 0.312 nan 8.300 nan 0.000 0.549 85 V N 7.462 126.953 119.914 -0.706 0.000 2.588 85 V HA 0.733 4.853 4.120 -0.001 0.000 0.304 85 V C -1.717 173.940 176.094 -0.728 0.000 1.042 85 V CA -0.511 61.541 62.300 -0.413 0.000 0.877 85 V CB 1.893 33.689 31.823 -0.045 0.000 0.996 85 V HN 0.560 nan 8.190 nan 0.000 0.425 86 V N 6.402 126.040 119.914 -0.460 0.000 2.531 86 V HA 0.436 4.556 4.120 -0.001 0.000 0.301 86 V C -0.110 175.883 176.094 -0.167 0.000 1.034 86 V CA -0.598 61.395 62.300 -0.511 0.000 0.865 86 V CB 1.649 33.090 31.823 -0.637 0.000 0.995 86 V HN 0.988 nan 8.190 nan 0.000 0.424 87 Q N 3.421 123.147 119.800 -0.123 0.000 2.263 87 Q HA 0.101 4.441 4.340 -0.001 0.000 0.270 87 Q C 0.664 176.718 176.000 0.090 0.000 1.104 87 Q CA 0.008 55.822 55.803 0.018 0.000 0.909 87 Q CB 0.768 29.527 28.738 0.035 0.000 1.214 87 Q HN 0.728 nan 8.270 nan 0.000 0.400 88 E N 3.674 123.948 120.200 0.123 0.000 2.086 88 E HA 0.045 4.395 4.350 -0.001 0.000 0.190 88 E C 0.260 176.908 176.600 0.079 0.000 0.975 88 E CA 0.728 57.222 56.400 0.157 0.000 0.813 88 E CB 0.010 29.767 29.700 0.094 0.000 0.768 88 E HN 0.639 nan 8.360 nan 0.000 0.457 89 L N -3.334 117.909 121.223 0.033 0.000 2.947 89 L HA 0.456 4.796 4.340 -0.001 0.000 0.267 89 L C -0.973 175.895 176.870 -0.003 0.000 1.004 89 L CA -0.693 54.155 54.840 0.013 0.000 0.937 89 L CB 1.219 43.275 42.059 -0.004 0.000 1.496 89 L HN -0.255 nan 8.230 nan 0.000 0.409 90 I N 2.409 122.975 120.570 -0.007 0.000 2.312 90 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 90 I C -0.448 175.666 176.117 -0.006 0.000 1.008 90 I CA -0.394 60.892 61.300 -0.023 0.000 1.226 90 I CB 1.239 39.221 38.000 -0.030 0.000 1.371 90 I HN 0.880 nan 8.210 nan 0.000 0.468 91 D N 7.744 128.141 120.400 -0.004 0.000 2.384 91 D HA 0.145 4.785 4.640 -0.001 0.000 0.244 91 D C -1.985 174.339 176.300 0.040 0.000 1.251 91 D CA -1.797 52.227 54.000 0.040 0.000 0.961 91 D CB 0.199 41.031 40.800 0.055 0.000 1.116 91 D HN 0.152 nan 8.370 nan 0.000 0.484 92 P HA -0.110 nan 4.420 nan 0.000 0.216 92 P C 0.589 177.910 177.300 0.035 0.000 1.150 92 P CA 1.121 64.255 63.100 0.056 0.000 0.837 92 P CB 0.044 31.790 31.700 0.076 0.000 0.786 93 N N -1.536 117.187 118.700 0.039 0.000 2.515 93 N HA 0.045 4.785 4.740 -0.001 0.000 0.185 93 N C 1.363 176.857 175.510 -0.025 0.000 1.109 93 N CA 1.363 54.419 53.050 0.010 0.000 0.903 93 N CB -0.289 38.208 38.487 0.017 0.000 0.969 93 N HN 0.222 nan 8.380 nan 0.000 0.450 94 G N 0.448 109.227 108.800 -0.035 0.000 2.168 94 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.197 94 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.197 94 G C -0.139 174.700 174.900 -0.101 0.000 0.997 94 G CA -0.562 44.502 45.100 -0.060 0.000 0.658 94 G HN 0.283 nan 8.290 nan 0.000 0.513 95 R N 0.020 120.453 120.500 -0.111 0.000 2.340 95 R HA 0.510 4.849 4.340 -0.001 0.000 0.300 95 R C 0.435 176.641 176.300 -0.156 0.000 1.069 95 R CA -0.803 55.199 56.100 -0.165 0.000 0.984 95 R CB 0.955 31.153 30.300 -0.170 0.000 1.003 95 R HN 0.137 nan 8.270 nan 0.000 0.459 96 L N 3.289 124.364 121.223 -0.245 0.000 2.704 96 L HA 0.055 4.395 4.340 -0.001 0.000 0.279 96 L C -0.655 176.182 176.870 -0.055 0.000 1.147 96 L CA 0.601 55.326 54.840 -0.191 0.000 0.994 96 L CB -0.625 41.188 42.059 -0.410 0.000 1.332 96 L HN 0.551 nan 8.230 nan 0.000 0.471 97 S N 3.377 119.082 115.700 0.008 0.000 2.586 97 S HA 0.660 5.130 4.470 -0.001 0.000 0.274 97 S C 0.255 174.921 174.600 0.110 0.000 1.281 97 S CA -0.432 57.829 58.200 0.101 0.000 1.035 97 S CB 1.382 64.639 63.200 0.095 0.000 0.962 97 S HN 0.781 nan 8.310 nan 0.000 0.512 98 T N 1.007 115.673 114.554 0.187 0.000 2.942 98 T HA 0.493 4.843 4.350 -0.001 0.000 0.327 98 T C -1.731 173.101 174.700 0.221 0.000 1.360 98 T CA -0.535 61.667 62.100 0.170 0.000 1.055 98 T CB 0.891 69.864 68.868 0.175 0.000 1.261 98 T HN 0.319 nan 8.240 nan 0.000 0.485 99 V N 4.269 124.305 119.914 0.203 0.000 2.495 99 V HA 0.830 4.949 4.120 -0.001 0.000 0.298 99 V C 1.345 177.591 176.094 0.253 0.000 1.031 99 V CA 0.534 62.976 62.300 0.237 0.000 0.871 99 V CB 0.617 32.585 31.823 0.242 0.000 0.988 99 V HN 1.582 nan 8.190 nan 0.000 0.432 100 G N 3.618 112.560 108.800 0.236 0.000 2.569 100 G HA2 0.244 4.204 3.960 -0.001 0.000 0.259 100 G HA3 0.244 4.204 3.960 -0.001 0.000 0.259 100 G C 0.878 175.895 174.900 0.195 0.000 1.263 100 G CA 0.108 45.337 45.100 0.215 0.000 0.928 100 G HN 2.406 nan 8.290 nan 0.000 0.572 101 G N -3.040 105.881 108.800 0.201 0.000 2.137 101 G HA2 0.114 4.073 3.960 -0.001 0.000 0.237 101 G HA3 0.114 4.073 3.960 -0.001 0.000 0.237 101 G C 0.334 175.325 174.900 0.151 0.000 1.002 101 G CA 0.867 46.095 45.100 0.214 0.000 0.702 101 G HN 1.914 nan 8.290 nan 0.000 0.515 102 V N 1.905 121.892 119.914 0.121 0.000 2.406 102 V HA 0.684 4.804 4.120 -0.001 0.000 0.272 102 V C 0.939 177.104 176.094 0.118 0.000 1.043 102 V CA 0.390 62.716 62.300 0.043 0.000 0.915 102 V CB 0.997 32.767 31.823 -0.089 0.000 0.988 102 V HN 0.755 nan 8.190 nan 0.000 0.466 103 T N 1.388 115.985 114.554 0.071 0.000 2.927 103 T HA 0.467 4.817 4.350 -0.001 0.000 0.286 103 T C 0.937 175.688 174.700 0.086 0.000 1.040 103 T CA -0.694 61.465 62.100 0.099 0.000 1.010 103 T CB 1.977 70.887 68.868 0.071 0.000 1.177 103 T HN 0.624 nan 8.240 nan 0.000 0.546 104 K N 0.537 120.996 120.400 0.099 0.000 2.001 104 K HA -0.043 4.276 4.320 -0.001 0.000 0.208 104 K C 0.549 177.181 176.600 0.052 0.000 1.048 104 K CA 0.526 56.873 56.287 0.100 0.000 0.932 104 K CB -0.702 31.848 32.500 0.083 0.000 0.715 104 K HN 0.584 nan 8.250 nan 0.000 0.437 105 K N 3.042 123.462 120.400 0.033 0.000 3.739 105 K HA -0.162 4.157 4.320 -0.001 0.000 0.450 105 K C -0.891 175.722 176.600 0.022 0.000 1.060 105 K CA 0.613 56.913 56.287 0.021 0.000 0.888 105 K CB -0.338 32.167 32.500 0.008 0.000 1.828 105 K HN 0.614 nan 8.250 nan 0.000 0.288 106 N N 3.077 121.790 118.700 0.022 0.000 2.423 106 N HA -0.025 4.715 4.740 -0.001 0.000 0.275 106 N C -0.773 174.751 175.510 0.022 0.000 1.283 106 N CA -0.097 52.964 53.050 0.019 0.000 0.932 106 N CB 0.671 39.167 38.487 0.016 0.000 1.185 106 N HN 0.469 nan 8.380 nan 0.000 0.483 107 N N 2.235 120.948 118.700 0.021 0.000 2.617 107 N HA 0.149 4.889 4.740 -0.001 0.000 0.263 107 N C -1.090 174.430 175.510 0.017 0.000 1.074 107 N CA -0.497 52.566 53.050 0.022 0.000 0.841 107 N CB 0.778 39.281 38.487 0.027 0.000 1.221 107 N HN 0.363 nan 8.380 nan 0.000 0.529 108 K N 0.732 121.140 120.400 0.015 0.000 2.518 108 K HA 0.029 4.349 4.320 -0.001 0.000 0.276 108 K C 0.297 176.903 176.600 0.009 0.000 0.974 108 K CA 0.521 56.815 56.287 0.011 0.000 0.986 108 K CB 0.353 32.859 32.500 0.010 0.000 0.901 108 K HN 0.453 nan 8.250 nan 0.000 0.497 109 T N 0.822 115.380 114.554 0.006 0.000 3.500 109 T HA -0.035 4.314 4.350 -0.001 0.000 0.244 109 T C 0.752 175.451 174.700 -0.001 0.000 0.962 109 T CA -0.089 62.012 62.100 0.002 0.000 0.932 109 T CB -0.370 68.499 68.868 0.001 0.000 1.096 109 T HN 0.591 nan 8.240 nan 0.000 0.617 110 S N 1.768 117.469 115.700 0.001 0.000 2.553 110 S HA 0.010 4.480 4.470 -0.001 0.000 0.271 110 S C -0.049 174.548 174.600 -0.005 0.000 1.362 110 S CA -0.195 58.005 58.200 0.000 0.000 1.010 110 S CB 0.601 63.804 63.200 0.005 0.000 0.865 110 S HN 0.696 nan 8.310 nan 0.000 0.543 111 E N 0.308 120.503 120.200 -0.007 0.000 2.397 111 E HA 0.373 4.722 4.350 -0.001 0.000 0.293 111 E C -1.656 174.936 176.600 -0.013 0.000 0.930 111 E CA -0.548 55.842 56.400 -0.017 0.000 0.793 111 E CB 1.717 31.403 29.700 -0.023 0.000 1.259 111 E HN 0.632 nan 8.360 nan 0.000 0.406 112 T N 3.274 117.819 114.554 -0.014 0.000 2.991 112 T HA 0.374 4.723 4.350 -0.001 0.000 0.303 112 T C -1.380 173.315 174.700 -0.008 0.000 1.015 112 T CA -0.721 61.377 62.100 -0.003 0.000 1.007 112 T CB 0.984 69.860 68.868 0.014 0.000 1.034 112 T HN 0.468 nan 8.240 nan 0.000 0.446 113 N N 2.528 121.222 118.700 -0.011 0.000 2.444 113 N HA 0.518 5.258 4.740 -0.001 0.000 0.271 113 N C -0.869 174.649 175.510 0.013 0.000 1.069 113 N CA 0.085 53.127 53.050 -0.013 0.000 0.965 113 N CB 1.433 39.905 38.487 -0.025 0.000 1.092 113 N HN 0.536 nan 8.380 nan 0.000 0.476 114 T N 3.728 118.308 114.554 0.044 0.000 2.848 114 T HA 0.486 4.836 4.350 -0.001 0.000 0.285 114 T C -2.820 171.891 174.700 0.019 0.000 0.995 114 T CA -2.077 60.054 62.100 0.052 0.000 0.970 114 T CB 0.984 69.910 68.868 0.097 0.000 0.976 114 T HN 0.311 nan 8.240 nan 0.000 0.441 115 P HA 0.180 nan 4.420 nan 0.000 0.265 115 P C -1.044 176.119 177.300 -0.228 0.000 1.193 115 P CA -0.438 62.556 63.100 -0.177 0.000 0.765 115 P CB 0.483 32.092 31.700 -0.153 0.000 0.823 116 L N 4.855 125.852 121.223 -0.378 0.000 2.362 116 L HA 0.597 4.936 4.340 -0.001 0.000 0.275 116 L C -1.325 175.214 176.870 -0.553 0.000 0.998 116 L CA -0.675 53.989 54.840 -0.294 0.000 0.820 116 L CB 0.930 42.918 42.059 -0.119 0.000 1.270 116 L HN 0.127 nan 8.230 nan 0.000 0.415 117 F N 4.199 124.089 119.950 -0.099 0.000 2.520 117 F HA 0.701 5.228 4.527 -0.000 0.000 0.322 117 F C -0.294 175.385 175.800 -0.200 0.000 1.103 117 F CA -0.924 57.006 58.000 -0.117 0.000 0.926 117 F CB 2.161 41.111 39.000 -0.083 0.000 1.154 117 F HN 0.090 nan 8.300 nan 0.000 0.453 118 V N 2.732 122.593 119.914 -0.089 0.000 2.444 118 V HA 0.433 4.553 4.120 -0.001 0.000 0.294 118 V C -1.010 175.032 176.094 -0.086 0.000 1.022 118 V CA -0.845 61.317 62.300 -0.229 0.000 0.850 118 V CB 1.580 33.002 31.823 -0.669 0.000 0.992 118 V HN 0.644 nan 8.190 nan 0.000 0.426 119 N N 3.521 122.184 118.700 -0.062 0.000 2.479 119 N HA 0.416 5.155 4.740 -0.001 0.000 0.261 119 N C -0.597 174.894 175.510 -0.032 0.000 0.979 119 N CA -0.471 52.562 53.050 -0.028 0.000 0.930 119 N CB 1.754 40.223 38.487 -0.031 0.000 1.172 119 N HN 0.529 nan 8.380 nan 0.000 0.499 120 K N 1.754 122.147 120.400 -0.012 0.000 2.356 120 K HA 0.312 4.632 4.320 -0.001 0.000 0.243 120 K C -0.612 175.989 176.600 0.002 0.000 1.072 120 K CA -0.524 55.760 56.287 -0.004 0.000 1.014 120 K CB 0.996 33.506 32.500 0.017 0.000 1.523 120 K HN 0.213 nan 8.250 nan 0.000 0.455 121 V N 2.366 122.278 119.914 -0.002 0.000 2.637 121 V HA 0.028 4.147 4.120 -0.001 0.000 0.296 121 V C 0.490 176.589 176.094 0.009 0.000 1.046 121 V CA -0.105 62.196 62.300 0.001 0.000 1.066 121 V CB 0.684 32.506 31.823 -0.003 0.000 0.968 121 V HN 0.742 nan 8.190 nan 0.000 0.483 122 N N 3.008 121.713 118.700 0.009 0.000 2.750 122 N HA 0.432 5.172 4.740 -0.001 0.000 0.253 122 N C 0.688 176.203 175.510 0.009 0.000 1.408 122 N CA 0.494 53.552 53.050 0.012 0.000 0.780 122 N CB 0.616 39.111 38.487 0.013 0.000 1.191 122 N HN 0.933 nan 8.380 nan 0.000 0.511 123 G N 2.815 111.620 108.800 0.008 0.000 3.879 123 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.318 123 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.318 123 G C 0.574 175.474 174.900 0.000 0.000 1.344 123 G CA 0.909 46.012 45.100 0.004 0.000 1.024 123 G HN 0.640 nan 8.290 nan 0.000 0.681 124 E N 0.372 120.573 120.200 0.001 0.000 2.465 124 E HA 0.265 4.615 4.350 -0.001 0.000 0.209 124 E C -0.094 176.506 176.600 -0.000 0.000 0.951 124 E CA 0.188 56.587 56.400 -0.001 0.000 0.997 124 E CB 0.338 30.037 29.700 -0.001 0.000 1.025 124 E HN 0.478 nan 8.360 nan 0.000 0.500 125 D N 1.325 121.726 120.400 0.002 0.000 2.383 125 D HA 0.352 4.992 4.640 -0.001 0.000 0.248 125 D C -0.408 175.895 176.300 0.004 0.000 1.170 125 D CA -0.102 53.901 54.000 0.004 0.000 0.977 125 D CB 1.839 42.643 40.800 0.006 0.000 1.120 125 D HN 0.070 nan 8.370 nan 0.000 0.481 126 L N 1.091 122.317 121.223 0.006 0.000 2.596 126 L HA 0.159 4.498 4.340 -0.001 0.000 0.265 126 L C -1.779 175.099 176.870 0.013 0.000 0.962 126 L CA -0.586 54.257 54.840 0.006 0.000 0.891 126 L CB 1.531 43.590 42.059 -0.000 0.000 1.248 126 L HN 0.171 nan 8.230 nan 0.000 0.410 127 D N 5.119 125.530 120.400 0.019 0.000 2.473 127 D HA 0.418 5.057 4.640 -0.001 0.000 0.226 127 D C 0.057 176.381 176.300 0.039 0.000 1.089 127 D CA -0.021 53.998 54.000 0.032 0.000 0.883 127 D CB 2.048 42.871 40.800 0.039 0.000 1.029 127 D HN 0.511 nan 8.370 nan 0.000 0.517 128 A N 1.876 124.721 122.820 0.041 0.000 2.309 128 A HA 0.660 4.979 4.320 -0.001 0.000 0.298 128 A C 0.065 177.696 177.584 0.078 0.000 1.165 128 A CA -0.406 51.662 52.037 0.052 0.000 0.821 128 A CB 0.725 19.754 19.000 0.049 0.000 1.102 128 A HN 0.376 nan 8.150 nan 0.000 0.500 129 S N 0.577 116.329 115.700 0.087 0.000 2.569 129 S HA 0.716 5.186 4.470 -0.001 0.000 0.280 129 S C -0.598 174.044 174.600 0.070 0.000 1.111 129 S CA -0.523 57.742 58.200 0.109 0.000 0.887 129 S CB 1.372 64.708 63.200 0.226 0.000 1.095 129 S HN 1.000 nan 8.310 nan 0.000 0.476 130 I N -0.850 119.745 120.570 0.042 0.000 2.530 130 I HA 0.866 5.035 4.170 -0.001 0.000 0.297 130 I C -0.665 175.415 176.117 -0.063 0.000 1.011 130 I CA -0.273 60.974 61.300 -0.089 0.000 1.107 130 I CB 1.630 39.571 38.000 -0.097 0.000 1.285 130 I HN 0.461 nan 8.210 nan 0.000 0.436 131 D N 1.961 122.275 120.400 -0.142 0.000 2.895 131 D HA 0.639 5.279 4.640 -0.001 0.000 0.320 131 D C -1.284 174.951 176.300 -0.108 0.000 1.249 131 D CA -0.024 53.947 54.000 -0.049 0.000 0.997 131 D CB 2.399 43.240 40.800 0.067 0.000 1.430 131 D HN 0.813 nan 8.370 nan 0.000 0.558 132 S N -0.756 114.926 115.700 -0.030 0.000 2.651 132 S HA 0.752 5.221 4.470 -0.001 0.000 0.279 132 S C -1.522 173.131 174.600 0.089 0.000 1.148 132 S CA -0.756 57.438 58.200 -0.011 0.000 0.837 132 S CB 1.847 65.027 63.200 -0.032 0.000 1.138 132 S HN 0.333 nan 8.310 nan 0.000 0.478 133 F N 1.277 121.190 119.950 -0.061 0.000 2.536 133 F HA 0.660 5.187 4.527 -0.001 0.000 0.322 133 F C -1.405 174.374 175.800 -0.035 0.000 1.144 133 F CA -1.031 56.943 58.000 -0.042 0.000 0.924 133 F CB 1.663 40.635 39.000 -0.046 0.000 1.181 133 F HN 0.641 nan 8.300 nan 0.000 0.438 134 L N 8.042 128.904 121.223 -0.602 0.000 2.288 134 L HA 0.490 4.830 4.340 -0.001 0.000 0.283 134 L C -0.724 175.852 176.870 -0.490 0.000 1.072 134 L CA -0.105 54.498 54.840 -0.395 0.000 0.862 134 L CB -0.196 41.691 42.059 -0.286 0.000 1.245 134 L HN 0.509 nan 8.230 nan 0.000 0.432 135 I N 3.994 124.430 120.570 -0.224 0.000 2.634 135 I HA 0.068 4.237 4.170 -0.001 0.000 0.284 135 I C 1.184 177.249 176.117 -0.086 0.000 1.124 135 I CA 0.483 61.727 61.300 -0.092 0.000 1.417 135 I CB 0.658 38.699 38.000 0.067 0.000 1.396 135 I HN 0.579 nan 8.210 nan 0.000 0.571 136 Q N 4.890 124.646 119.800 -0.074 0.000 2.194 136 Q HA 0.271 4.611 4.340 -0.001 0.000 0.214 136 Q C -0.397 175.588 176.000 -0.026 0.000 0.838 136 Q CA 0.165 55.935 55.803 -0.055 0.000 0.972 136 Q CB 0.834 29.535 28.738 -0.063 0.000 1.131 136 Q HN 0.577 nan 8.270 nan 0.000 0.498 137 K N -0.345 120.047 120.400 -0.013 0.000 2.466 137 K HA 0.152 4.472 4.320 -0.001 0.000 0.260 137 K C 0.625 177.231 176.600 0.009 0.000 1.011 137 K CA -0.392 55.895 56.287 0.000 0.000 0.871 137 K CB 1.693 34.196 32.500 0.004 0.000 1.404 137 K HN -0.106 nan 8.250 nan 0.000 0.450 138 E N 0.970 121.178 120.200 0.013 0.000 2.152 138 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 138 E C -0.344 176.270 176.600 0.023 0.000 0.983 138 E CA 1.202 57.612 56.400 0.017 0.000 0.818 138 E CB 0.405 30.115 29.700 0.017 0.000 0.758 138 E HN 0.450 nan 8.360 nan 0.000 0.467 139 E N 0.355 120.571 120.200 0.026 0.000 2.234 139 E HA 0.480 4.829 4.350 -0.001 0.000 0.266 139 E C -1.645 174.974 176.600 0.033 0.000 0.877 139 E CA -0.657 55.763 56.400 0.034 0.000 0.758 139 E CB 1.769 31.494 29.700 0.041 0.000 1.170 139 E HN 0.267 nan 8.360 nan 0.000 0.415 140 I N 3.302 123.893 120.570 0.034 0.000 2.534 140 I HA 0.303 4.473 4.170 -0.001 0.000 0.288 140 I C -0.613 175.524 176.117 0.035 0.000 1.077 140 I CA -0.483 60.831 61.300 0.023 0.000 1.051 140 I CB 1.691 39.705 38.000 0.022 0.000 1.234 140 I HN 0.623 nan 8.210 nan 0.000 0.425 141 S N 6.300 122.023 115.700 0.038 0.000 2.564 141 S HA 0.091 4.561 4.470 -0.001 0.000 0.278 141 S C 0.934 175.569 174.600 0.059 0.000 1.333 141 S CA -0.607 57.634 58.200 0.069 0.000 1.048 141 S CB 1.501 64.767 63.200 0.109 0.000 0.900 141 S HN 0.766 nan 8.310 nan 0.000 0.505 142 L N 2.278 123.546 121.223 0.075 0.000 2.187 142 L HA -0.075 4.265 4.340 -0.001 0.000 0.213 142 L C 2.403 179.338 176.870 0.108 0.000 1.100 142 L CA 1.858 56.742 54.840 0.072 0.000 0.765 142 L CB -0.935 41.168 42.059 0.073 0.000 0.904 142 L HN 0.977 nan 8.230 nan 0.000 0.437 143 K N -0.265 120.223 120.400 0.148 0.000 2.009 143 K HA -0.289 4.030 4.320 -0.001 0.000 0.210 143 K C 2.129 178.856 176.600 0.212 0.000 1.049 143 K CA 2.151 58.574 56.287 0.227 0.000 0.929 143 K CB -0.208 32.456 32.500 0.274 0.000 0.714 143 K HN 0.597 nan 8.250 nan 0.000 0.440 144 E N 0.268 120.475 120.200 0.011 0.000 2.072 144 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 144 E C 2.203 178.728 176.600 -0.126 0.000 0.985 144 E CA 0.667 56.806 56.400 -0.437 0.000 0.801 144 E CB -0.064 29.170 29.700 -0.777 0.000 0.750 144 E HN 0.218 nan 8.360 nan 0.000 0.452 145 L N 1.816 123.029 121.223 -0.017 0.000 1.989 145 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 145 L C 2.060 178.931 176.870 0.002 0.000 1.071 145 L CA 2.585 57.434 54.840 0.015 0.000 0.749 145 L CB -0.720 41.329 42.059 -0.016 0.000 0.890 145 L HN 0.251 nan 8.230 nan 0.000 0.431 146 D N -1.739 118.702 120.400 0.069 0.000 2.123 146 D HA -0.310 4.330 4.640 -0.001 0.000 0.196 146 D C 2.079 178.524 176.300 0.241 0.000 0.992 146 D CA 1.532 55.601 54.000 0.115 0.000 0.833 146 D CB -0.260 40.659 40.800 0.197 0.000 0.954 146 D HN 0.371 nan 8.370 nan 0.000 0.455 147 F N 0.848 120.941 119.950 0.238 0.000 2.098 147 F HA -0.040 4.487 4.527 -0.001 0.000 0.294 147 F C 2.147 178.099 175.800 0.253 0.000 1.107 147 F CA 1.098 59.319 58.000 0.368 0.000 1.234 147 F CB 0.004 39.232 39.000 0.380 0.000 1.002 147 F HN -0.181 nan 8.300 nan 0.000 0.472 148 K N 0.504 121.123 120.400 0.366 0.000 2.057 148 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 148 K C 2.171 178.951 176.600 0.301 0.000 1.049 148 K CA 1.698 58.189 56.287 0.341 0.000 0.931 148 K CB -0.747 32.004 32.500 0.417 0.000 0.714 148 K HN 0.395 nan 8.250 nan 0.000 0.440 149 I N 0.745 121.371 120.570 0.094 0.000 2.179 149 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 149 I C 2.586 178.644 176.117 -0.097 0.000 1.088 149 I CA 1.289 62.504 61.300 -0.142 0.000 1.357 149 I CB -0.150 37.601 38.000 -0.414 0.000 1.051 149 I HN 0.129 nan 8.210 nan 0.000 0.409 150 R N 0.041 120.448 120.500 -0.156 0.000 2.090 150 R HA -0.178 4.161 4.340 -0.001 0.000 0.228 150 R C 2.256 178.459 176.300 -0.162 0.000 1.110 150 R CA 1.047 56.996 56.100 -0.252 0.000 0.973 150 R CB -0.332 29.629 30.300 -0.566 0.000 0.869 150 R HN 0.457 nan 8.270 nan 0.000 0.440 151 Q N 0.897 120.602 119.800 -0.158 0.000 2.135 151 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 151 Q C 2.120 178.106 176.000 -0.023 0.000 0.981 151 Q CA 1.525 57.247 55.803 -0.136 0.000 0.856 151 Q CB 0.110 28.738 28.738 -0.182 0.000 0.902 151 Q HN 0.343 nan 8.270 nan 0.000 0.425 152 Q N -0.208 119.617 119.800 0.042 0.000 2.123 152 Q HA -0.117 4.223 4.340 -0.001 0.000 0.199 152 Q C 2.117 178.201 176.000 0.139 0.000 0.966 152 Q CA 0.889 56.756 55.803 0.107 0.000 0.845 152 Q CB 0.074 28.928 28.738 0.193 0.000 0.907 152 Q HN 0.461 nan 8.270 nan 0.000 0.439 153 L N -0.349 120.918 121.223 0.074 0.000 2.056 153 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 153 L C 2.392 179.294 176.870 0.052 0.000 1.078 153 L CA 0.672 55.568 54.840 0.093 0.000 0.749 153 L CB -0.434 41.554 42.059 -0.119 0.000 0.901 153 L HN 0.091 nan 8.230 nan 0.000 0.433 154 V N 0.408 120.309 119.914 -0.021 0.000 2.295 154 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 154 V C 2.026 178.141 176.094 0.035 0.000 1.049 154 V CA 2.316 64.622 62.300 0.010 0.000 1.024 154 V CB -0.731 31.088 31.823 -0.006 0.000 0.648 154 V HN 0.527 nan 8.190 nan 0.000 0.447 155 N N 0.229 118.936 118.700 0.012 0.000 2.216 155 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 155 N C 1.286 176.766 175.510 -0.051 0.000 1.017 155 N CA 1.349 54.397 53.050 -0.004 0.000 0.861 155 N CB -0.053 38.430 38.487 -0.007 0.000 0.986 155 N HN 0.537 nan 8.380 nan 0.000 0.428 156 N N -0.844 117.799 118.700 -0.095 0.000 2.210 156 N HA 0.055 4.795 4.740 -0.001 0.000 0.203 156 N C -0.244 174.862 175.510 -0.673 0.000 1.175 156 N CA 0.315 53.148 53.050 -0.362 0.000 0.894 156 N CB 0.661 38.867 38.487 -0.468 0.000 1.041 156 N HN 0.285 nan 8.380 nan 0.000 0.506 157 Y N -0.037 120.241 120.300 -0.038 0.000 2.707 157 Y HA 0.336 4.886 4.550 -0.001 0.000 0.249 157 Y C 1.300 177.166 175.900 -0.056 0.000 1.166 157 Y CA -0.427 57.644 58.100 -0.048 0.000 1.184 157 Y CB 0.662 39.084 38.460 -0.062 0.000 1.240 157 Y HN -0.006 nan 8.280 nan 0.000 0.547 158 G N 1.329 110.149 108.800 0.032 0.000 2.283 158 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.280 158 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.280 158 G C -0.033 174.866 174.900 -0.000 0.000 1.029 158 G CA 0.239 45.353 45.100 0.023 0.000 0.840 158 G HN 0.312 nan 8.290 nan 0.000 0.505 159 L N -0.443 120.750 121.223 -0.050 0.000 2.456 159 L HA 0.540 4.880 4.340 -0.001 0.000 0.272 159 L C 1.040 177.825 176.870 -0.143 0.000 1.189 159 L CA -0.187 54.495 54.840 -0.263 0.000 0.846 159 L CB -0.246 41.521 42.059 -0.486 0.000 1.111 159 L HN 0.589 nan 8.230 nan 0.000 0.475 160 Y N 1.965 122.287 120.300 0.037 0.000 3.168 160 Y HA -0.214 4.335 4.550 -0.001 0.000 0.207 160 Y C 0.076 175.983 175.900 0.012 0.000 1.280 160 Y CA 0.875 59.007 58.100 0.054 0.000 1.235 160 Y CB -1.935 36.621 38.460 0.159 0.000 1.370 160 Y HN 0.559 nan 8.280 nan 0.000 0.537 161 K N -0.649 119.791 120.400 0.067 0.000 2.550 161 K HA 0.623 4.943 4.320 -0.001 0.000 0.252 161 K C 0.707 177.300 176.600 -0.011 0.000 0.943 161 K CA 0.185 56.461 56.287 -0.020 0.000 0.806 161 K CB 1.705 34.188 32.500 -0.028 0.000 1.289 161 K HN 0.472 nan 8.250 nan 0.000 0.435 162 G N 1.560 110.349 108.800 -0.019 0.000 2.646 162 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.324 162 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.324 162 G C 0.681 175.584 174.900 0.005 0.000 1.195 162 G CA 1.144 46.240 45.100 -0.006 0.000 0.976 162 G HN 0.938 nan 8.290 nan 0.000 0.546 163 T N -2.283 112.277 114.554 0.009 0.000 3.054 163 T HA 0.574 4.924 4.350 -0.001 0.000 0.255 163 T C 0.725 175.433 174.700 0.013 0.000 1.035 163 T CA 1.053 63.166 62.100 0.021 0.000 0.941 163 T CB 0.529 69.414 68.868 0.028 0.000 1.026 163 T HN 0.674 nan 8.240 nan 0.000 0.533 164 S N 1.929 117.622 115.700 -0.011 0.000 2.399 164 S HA 0.497 4.967 4.470 -0.001 0.000 0.301 164 S C 0.495 175.040 174.600 -0.091 0.000 1.093 164 S CA -0.752 57.418 58.200 -0.049 0.000 1.077 164 S CB 1.380 64.542 63.200 -0.064 0.000 0.980 164 S HN 0.455 nan 8.310 nan 0.000 0.494 165 K N 2.662 122.989 120.400 -0.121 0.000 3.080 165 K HA 0.108 4.428 4.320 -0.001 0.000 0.200 165 K C -0.734 175.731 176.600 -0.226 0.000 1.741 165 K CA 0.031 56.223 56.287 -0.159 0.000 1.386 165 K CB 0.074 32.393 32.500 -0.302 0.000 2.059 165 K HN 0.530 nan 8.250 nan 0.000 0.612 166 Y N 0.542 120.875 120.300 0.054 0.000 2.298 166 Y HA 0.460 5.009 4.550 -0.001 0.000 0.329 166 Y C 0.977 176.869 175.900 -0.012 0.000 1.293 166 Y CA 0.925 59.042 58.100 0.029 0.000 1.388 166 Y CB 1.388 39.861 38.460 0.021 0.000 1.309 166 Y HN 0.465 nan 8.280 nan 0.000 0.544 167 G N 0.884 109.778 108.800 0.157 0.000 2.346 167 G HA2 0.223 4.182 3.960 -0.001 0.000 0.294 167 G HA3 0.223 4.182 3.960 -0.001 0.000 0.294 167 G C -1.944 172.967 174.900 0.019 0.000 1.294 167 G CA -1.269 43.860 45.100 0.048 0.000 0.962 167 G HN 0.465 nan 8.290 nan 0.000 0.508 168 K N -0.668 119.721 120.400 -0.019 0.000 2.464 168 K HA 0.629 4.949 4.320 -0.001 0.000 0.253 168 K C -0.753 175.810 176.600 -0.062 0.000 0.933 168 K CA -0.795 55.473 56.287 -0.031 0.000 0.801 168 K CB 2.662 35.149 32.500 -0.021 0.000 1.271 168 K HN 0.432 nan 8.250 nan 0.000 0.430 169 I N 3.241 123.767 120.570 -0.072 0.000 2.342 169 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 169 I C -0.588 175.489 176.117 -0.067 0.000 1.010 169 I CA -0.615 60.630 61.300 -0.092 0.000 1.308 169 I CB 0.694 38.621 38.000 -0.121 0.000 1.400 169 I HN 0.333 nan 8.210 nan 0.000 0.488 170 I N 7.731 128.264 120.570 -0.062 0.000 2.436 170 I HA 0.408 4.578 4.170 -0.001 0.000 0.289 170 I C -0.455 175.637 176.117 -0.041 0.000 1.010 170 I CA -0.012 61.261 61.300 -0.045 0.000 1.098 170 I CB 1.567 39.543 38.000 -0.040 0.000 1.266 170 I HN 0.350 nan 8.210 nan 0.000 0.434 171 I N 5.705 126.253 120.570 -0.036 0.000 2.406 171 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 171 I C -0.172 175.937 176.117 -0.013 0.000 0.999 171 I CA -0.516 60.766 61.300 -0.030 0.000 1.124 171 I CB 1.579 39.554 38.000 -0.042 0.000 1.289 171 I HN 0.540 nan 8.210 nan 0.000 0.441 172 N N 7.081 125.780 118.700 -0.001 0.000 2.439 172 N HA 0.335 5.074 4.740 -0.001 0.000 0.249 172 N C -1.182 174.334 175.510 0.009 0.000 1.003 172 N CA -0.607 52.445 53.050 0.004 0.000 0.942 172 N CB 0.725 39.217 38.487 0.010 0.000 1.115 172 N HN 0.357 nan 8.380 nan 0.000 0.505 173 L N 4.065 125.292 121.223 0.007 0.000 2.325 173 L HA 0.194 4.533 4.340 -0.001 0.000 0.279 173 L C 0.833 177.710 176.870 0.010 0.000 1.054 173 L CA -0.299 54.547 54.840 0.011 0.000 0.804 173 L CB 1.131 43.196 42.059 0.010 0.000 1.200 173 L HN 0.751 nan 8.230 nan 0.000 0.436 174 K N 1.556 121.964 120.400 0.013 0.000 3.976 174 K HA -0.299 4.021 4.320 -0.001 0.000 0.271 174 K C -0.450 176.155 176.600 0.009 0.000 0.761 174 K CA 0.804 57.098 56.287 0.011 0.000 0.565 174 K CB -1.204 31.303 32.500 0.011 0.000 1.890 174 K HN 0.614 nan 8.250 nan 0.000 0.427 175 D N -0.031 120.374 120.400 0.008 0.000 2.911 175 D HA -0.216 4.423 4.640 -0.001 0.000 0.227 175 D C 0.866 177.167 176.300 0.002 0.000 1.164 175 D CA 1.911 55.914 54.000 0.005 0.000 0.782 175 D CB -0.523 40.281 40.800 0.005 0.000 1.094 175 D HN 0.969 nan 8.370 nan 0.000 0.425 176 E N -2.154 118.047 120.200 0.002 0.000 3.001 176 E HA 0.029 4.378 4.350 -0.001 0.000 0.211 176 E C 0.303 176.903 176.600 0.000 0.000 1.026 176 E CA -0.481 55.920 56.400 0.001 0.000 1.614 176 E CB 0.261 29.962 29.700 0.002 0.000 1.672 176 E HN 0.002 nan 8.360 nan 0.000 0.869 177 N N 1.370 120.072 118.700 0.002 0.000 2.489 177 N HA 0.289 5.028 4.740 -0.001 0.000 0.284 177 N C -0.840 174.669 175.510 -0.000 0.000 1.158 177 N CA -0.308 52.743 53.050 0.002 0.000 0.965 177 N CB 2.063 40.553 38.487 0.005 0.000 1.195 177 N HN 0.033 nan 8.380 nan 0.000 0.506 178 K N 0.554 120.954 120.400 -0.001 0.000 2.375 178 K HA 0.511 4.830 4.320 -0.001 0.000 0.249 178 K C -1.692 174.906 176.600 -0.003 0.000 0.942 178 K CA -0.596 55.688 56.287 -0.005 0.000 0.806 178 K CB 1.689 34.184 32.500 -0.008 0.000 1.227 178 K HN 0.217 nan 8.250 nan 0.000 0.430 179 V N 3.532 123.442 119.914 -0.007 0.000 2.380 179 V HA 0.271 4.391 4.120 -0.001 0.000 0.286 179 V C -0.577 175.509 176.094 -0.012 0.000 1.015 179 V CA -0.786 61.511 62.300 -0.005 0.000 0.834 179 V CB 1.423 33.243 31.823 -0.006 0.000 1.009 179 V HN 0.754 nan 8.190 nan 0.000 0.428 180 E N 4.410 124.606 120.200 -0.007 0.000 2.277 180 E HA 0.661 5.011 4.350 -0.001 0.000 0.274 180 E C -1.054 175.543 176.600 -0.006 0.000 1.022 180 E CA -0.590 55.803 56.400 -0.010 0.000 0.853 180 E CB 2.441 32.138 29.700 -0.005 0.000 1.086 180 E HN 0.522 nan 8.360 nan 0.000 0.397 181 I N 2.173 122.736 120.570 -0.013 0.000 2.500 181 I HA 0.088 4.257 4.170 -0.001 0.000 0.286 181 I C -0.793 175.321 176.117 -0.004 0.000 1.063 181 I CA -0.830 60.467 61.300 -0.006 0.000 1.062 181 I CB 1.862 39.852 38.000 -0.017 0.000 1.223 181 I HN 0.392 nan 8.210 nan 0.000 0.435 182 D N 6.014 126.424 120.400 0.016 0.000 2.383 182 D HA 0.170 4.809 4.640 -0.001 0.000 0.252 182 D C 0.766 177.090 176.300 0.040 0.000 1.166 182 D CA 0.226 54.247 54.000 0.035 0.000 0.879 182 D CB 1.306 42.135 40.800 0.049 0.000 1.164 182 D HN 0.456 nan 8.370 nan 0.000 0.462 183 L N 3.198 124.448 121.223 0.045 0.000 2.478 183 L HA 0.110 4.450 4.340 -0.001 0.000 0.223 183 L C 2.280 179.230 176.870 0.133 0.000 1.140 183 L CA 0.532 55.407 54.840 0.059 0.000 0.842 183 L CB -0.029 42.022 42.059 -0.013 0.000 0.953 183 L HN 0.580 nan 8.230 nan 0.000 0.452 184 G N 0.401 109.286 108.800 0.142 0.000 2.443 184 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.219 184 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.219 184 G C 0.056 174.996 174.900 0.066 0.000 1.131 184 G CA 0.737 45.930 45.100 0.156 0.000 0.775 184 G HN 0.552 nan 8.290 nan 0.000 0.547 185 D N -2.515 117.900 120.400 0.025 0.000 2.610 185 D HA 0.429 5.069 4.640 -0.001 0.000 0.271 185 D C -0.386 175.897 176.300 -0.028 0.000 1.174 185 D CA -1.003 52.957 54.000 -0.066 0.000 0.949 185 D CB 1.154 41.857 40.800 -0.161 0.000 1.430 185 D HN -0.084 nan 8.370 nan 0.000 0.467 186 K N 0.044 120.393 120.400 -0.084 0.000 2.440 186 K HA 0.106 4.426 4.320 -0.001 0.000 0.270 186 K C -0.277 176.291 176.600 -0.053 0.000 0.980 186 K CA -0.636 55.619 56.287 -0.053 0.000 0.953 186 K CB 0.403 32.692 32.500 -0.350 0.000 0.925 186 K HN 0.509 nan 8.250 nan 0.000 0.497 187 L N 3.724 124.982 121.223 0.057 0.000 2.525 187 L HA -0.060 4.280 4.340 -0.001 0.000 0.278 187 L C -0.429 176.357 176.870 -0.139 0.000 1.218 187 L CA 0.670 55.524 54.840 0.022 0.000 0.878 187 L CB 0.490 42.626 42.059 0.128 0.000 1.127 187 L HN 0.576 nan 8.230 nan 0.000 0.492 188 Q N 3.933 123.678 119.800 -0.092 0.000 2.361 188 Q HA 0.050 4.389 4.340 -0.001 0.000 0.276 188 Q C 0.672 176.621 176.000 -0.085 0.000 1.022 188 Q CA 0.681 56.406 55.803 -0.129 0.000 0.898 188 Q CB 0.294 29.026 28.738 -0.010 0.000 1.246 188 Q HN 0.658 nan 8.270 nan 0.000 0.410 189 F N 1.043 121.007 119.950 0.023 0.000 2.202 189 F HA -0.239 4.288 4.527 -0.001 0.000 0.301 189 F C 1.688 177.525 175.800 0.061 0.000 1.082 189 F CA 1.018 59.039 58.000 0.035 0.000 1.313 189 F CB 0.127 39.125 39.000 -0.002 0.000 1.024 189 F HN 0.630 nan 8.300 nan 0.000 0.495 190 E N 0.420 120.753 120.200 0.222 0.000 2.085 190 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 190 E C 1.654 178.335 176.600 0.136 0.000 0.994 190 E CA 1.300 57.795 56.400 0.158 0.000 0.801 190 E CB -0.322 29.445 29.700 0.112 0.000 0.743 190 E HN 0.450 nan 8.360 nan 0.000 0.453 191 R N 0.019 120.590 120.500 0.117 0.000 2.426 191 R HA 0.279 4.619 4.340 -0.001 0.000 0.263 191 R C 1.361 177.734 176.300 0.122 0.000 0.961 191 R CA 0.071 56.233 56.100 0.102 0.000 1.086 191 R CB -0.104 30.241 30.300 0.075 0.000 1.186 191 R HN 0.179 nan 8.270 nan 0.000 0.537 192 M N 0.692 120.389 119.600 0.160 0.000 2.349 192 M HA 0.043 4.522 4.480 -0.001 0.000 0.266 192 M C 1.920 178.326 176.300 0.177 0.000 1.076 192 M CA 1.512 56.924 55.300 0.186 0.000 1.126 192 M CB 0.070 32.816 32.600 0.244 0.000 1.392 192 M HN 0.460 nan 8.290 nan 0.000 0.440 193 G N -0.168 108.734 108.800 0.169 0.000 2.598 193 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.215 193 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.215 193 G C 0.105 175.087 174.900 0.136 0.000 1.131 193 G CA 0.038 45.238 45.100 0.166 0.000 0.785 193 G HN 0.293 nan 8.290 nan 0.000 0.539 194 D N 0.199 120.666 120.400 0.111 0.000 2.449 194 D HA 0.303 4.942 4.640 -0.001 0.000 0.236 194 D C 0.558 176.908 176.300 0.085 0.000 1.149 194 D CA 0.324 54.374 54.000 0.084 0.000 0.878 194 D CB 1.814 42.656 40.800 0.070 0.000 1.198 194 D HN 0.183 nan 8.370 nan 0.000 0.446 195 V N -0.695 119.259 119.914 0.068 0.000 2.876 195 V HA 0.638 4.758 4.120 -0.001 0.000 0.312 195 V C -1.058 175.064 176.094 0.046 0.000 1.085 195 V CA -0.981 61.357 62.300 0.064 0.000 0.945 195 V CB 2.288 34.156 31.823 0.074 0.000 1.017 195 V HN 0.236 nan 8.190 nan 0.000 0.428 196 L N 2.709 123.957 121.223 0.042 0.000 2.381 196 L HA 0.603 4.942 4.340 -0.001 0.000 0.268 196 L C -0.418 176.471 176.870 0.033 0.000 0.997 196 L CA -0.484 54.375 54.840 0.033 0.000 0.818 196 L CB 2.253 44.330 42.059 0.030 0.000 1.310 196 L HN 0.771 nan 8.230 nan 0.000 0.416 197 N N 1.183 119.900 118.700 0.028 0.000 2.401 197 N HA 0.116 4.855 4.740 -0.001 0.000 0.255 197 N C 0.992 176.519 175.510 0.029 0.000 1.110 197 N CA -0.046 53.020 53.050 0.027 0.000 0.949 197 N CB 1.471 39.972 38.487 0.022 0.000 1.110 197 N HN 0.493 nan 8.380 nan 0.000 0.490 198 S N 2.824 118.544 115.700 0.032 0.000 2.380 198 S HA -0.328 4.141 4.470 -0.001 0.000 0.229 198 S C 2.465 177.085 174.600 0.034 0.000 1.050 198 S CA 2.396 60.618 58.200 0.038 0.000 1.100 198 S CB -0.414 62.806 63.200 0.034 0.000 0.984 198 S HN 0.837 nan 8.310 nan 0.000 0.434 199 K N 1.740 122.155 120.400 0.026 0.000 2.097 199 K HA -0.295 4.025 4.320 -0.001 0.000 0.214 199 K C 1.579 178.193 176.600 0.023 0.000 1.052 199 K CA 2.258 58.558 56.287 0.022 0.000 0.932 199 K CB -1.702 30.808 32.500 0.018 0.000 0.716 199 K HN 0.526 nan 8.250 nan 0.000 0.455 200 D N -0.236 120.178 120.400 0.023 0.000 2.264 200 D HA 0.027 4.667 4.640 -0.001 0.000 0.208 200 D C 0.562 176.876 176.300 0.023 0.000 0.966 200 D CA 0.407 54.419 54.000 0.021 0.000 0.864 200 D CB -0.273 40.538 40.800 0.018 0.000 0.933 200 D HN 0.601 nan 8.370 nan 0.000 0.499 201 I N 2.152 122.739 120.570 0.028 0.000 2.578 201 I HA -0.033 4.137 4.170 -0.001 0.000 0.286 201 I C 1.698 177.837 176.117 0.036 0.000 1.126 201 I CA -0.020 61.298 61.300 0.031 0.000 1.380 201 I CB 0.701 38.724 38.000 0.039 0.000 1.408 201 I HN -0.221 nan 8.210 nan 0.000 0.532 202 R N 4.518 125.039 120.500 0.035 0.000 2.112 202 R HA 0.289 4.629 4.340 -0.001 0.000 0.216 202 R C 0.798 177.135 176.300 0.061 0.000 1.080 202 R CA 0.264 56.390 56.100 0.043 0.000 0.996 202 R CB 0.293 30.615 30.300 0.037 0.000 0.902 202 R HN 0.811 nan 8.270 nan 0.000 0.449 203 G N 0.048 108.886 108.800 0.064 0.000 2.495 203 G HA2 0.516 4.475 3.960 -0.001 0.000 0.294 203 G HA3 0.516 4.475 3.960 -0.001 0.000 0.294 203 G C -1.650 173.291 174.900 0.069 0.000 1.397 203 G CA -0.761 44.395 45.100 0.093 0.000 0.790 203 G HN -0.009 nan 8.290 nan 0.000 0.486 204 I N 0.635 121.258 120.570 0.089 0.000 2.512 204 I HA 0.520 4.690 4.170 -0.001 0.000 0.287 204 I C -0.398 175.799 176.117 0.134 0.000 1.069 204 I CA -0.714 60.602 61.300 0.026 0.000 1.056 204 I CB 2.378 40.316 38.000 -0.104 0.000 1.229 204 I HN 0.393 nan 8.210 nan 0.000 0.429 205 S N 5.469 121.217 115.700 0.080 0.000 2.596 205 S HA 0.655 5.125 4.470 -0.001 0.000 0.318 205 S C -0.707 173.882 174.600 -0.019 0.000 1.097 205 S CA -0.472 57.780 58.200 0.086 0.000 1.080 205 S CB 0.994 64.186 63.200 -0.013 0.000 0.991 205 S HN 0.296 nan 8.310 nan 0.000 0.471 206 V N 4.382 124.267 119.914 -0.048 0.000 2.532 206 V HA 0.600 4.720 4.120 -0.001 0.000 0.295 206 V C 0.124 176.166 176.094 -0.087 0.000 1.041 206 V CA -0.563 61.678 62.300 -0.098 0.000 0.926 206 V CB 1.874 33.599 31.823 -0.164 0.000 0.992 206 V HN 0.849 nan 8.190 nan 0.000 0.457 207 T N 5.365 119.873 114.554 -0.077 0.000 2.963 207 T HA 0.524 4.873 4.350 -0.001 0.000 0.328 207 T C -0.345 174.324 174.700 -0.051 0.000 1.048 207 T CA -0.110 61.954 62.100 -0.060 0.000 1.033 207 T CB 0.401 69.241 68.868 -0.046 0.000 1.010 207 T HN 0.387 nan 8.240 nan 0.000 0.469 208 I N 3.625 124.160 120.570 -0.059 0.000 2.396 208 I HA 0.232 4.401 4.170 -0.001 0.000 0.289 208 I C 0.836 176.950 176.117 -0.005 0.000 1.056 208 I CA -0.159 61.114 61.300 -0.044 0.000 1.365 208 I CB 0.475 38.431 38.000 -0.073 0.000 1.407 208 I HN 0.515 nan 8.210 nan 0.000 0.509 209 N N 6.737 125.456 118.700 0.032 0.000 2.589 209 N HA 0.168 4.908 4.740 -0.001 0.000 0.232 209 N C -0.595 174.965 175.510 0.083 0.000 1.015 209 N CA -0.592 52.486 53.050 0.047 0.000 0.931 209 N CB 0.563 39.079 38.487 0.048 0.000 1.150 209 N HN 0.601 nan 8.380 nan 0.000 0.512 210 Q N 2.425 122.258 119.800 0.056 0.000 2.327 210 Q HA 0.179 4.519 4.340 -0.001 0.000 0.254 210 Q C 0.417 176.466 176.000 0.081 0.000 0.952 210 Q CA -0.115 55.727 55.803 0.065 0.000 0.884 210 Q CB 1.808 30.567 28.738 0.036 0.000 1.224 210 Q HN 0.580 nan 8.270 nan 0.000 0.422 211 I N 0.000 120.634 120.570 0.107 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 211 I CA 0.000 61.361 61.300 0.103 0.000 1.566 211 I CB 0.000 38.080 38.000 0.133 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494