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 3mvk_1_D DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDXV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV F 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.121 176.117 0.007 0.000 1.063 5 I CA 0.000 61.307 61.300 0.012 0.000 1.566 5 I CB 0.000 38.006 38.000 0.009 0.000 1.214 6 P HA 0.178 nan 4.420 nan 0.000 0.262 6 P C 0.924 178.214 177.300 -0.016 0.000 1.182 6 P CA -0.108 62.988 63.100 -0.007 0.000 0.761 6 P CB 1.120 32.809 31.700 -0.019 0.000 0.795 7 K N 3.138 123.531 120.400 -0.011 0.000 2.152 7 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 7 K C 1.607 178.193 176.600 -0.024 0.000 1.048 7 K CA 1.198 57.480 56.287 -0.008 0.000 0.933 7 K CB -0.292 32.211 32.500 0.005 0.000 0.721 7 K HN 0.626 nan 8.250 nan 0.000 0.447 8 I N -1.447 119.083 120.570 -0.066 0.000 2.830 8 I HA 0.038 4.208 4.170 -0.000 0.000 0.263 8 I C 0.212 176.258 176.117 -0.119 0.000 1.230 8 I CA 0.238 61.455 61.300 -0.138 0.000 1.480 8 I CB -0.089 37.695 38.000 -0.361 0.000 1.095 8 I HN -0.096 nan 8.210 nan 0.000 0.455 9 I N 4.887 125.412 120.570 -0.075 0.000 2.436 9 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 9 I C -1.848 174.257 176.117 -0.020 0.000 1.083 9 I CA -1.745 59.525 61.300 -0.051 0.000 1.372 9 I CB 0.150 38.127 38.000 -0.038 0.000 1.408 9 I HN 0.058 nan 8.210 nan 0.000 0.516 10 P HA 0.238 nan 4.420 nan 0.000 0.276 10 P C -2.318 174.986 177.300 0.007 0.000 1.244 10 P CA -1.627 61.477 63.100 0.007 0.000 0.801 10 P CB 0.271 31.980 31.700 0.015 0.000 1.006 11 P HA -0.178 nan 4.420 nan 0.000 0.216 11 P C 1.540 178.849 177.300 0.016 0.000 1.150 11 P CA 1.464 64.571 63.100 0.013 0.000 0.843 11 P CB 0.000 31.708 31.700 0.013 0.000 0.787 12 E N -0.664 119.545 120.200 0.015 0.000 2.118 12 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 12 E C 1.805 178.418 176.600 0.022 0.000 0.992 12 E CA 0.848 57.258 56.400 0.017 0.000 0.804 12 E CB -0.484 29.223 29.700 0.010 0.000 0.741 12 E HN 0.038 nan 8.360 nan 0.000 0.458 13 L N 0.621 121.853 121.223 0.015 0.000 2.156 13 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 13 L C 2.180 179.066 176.870 0.027 0.000 1.095 13 L CA 1.043 55.892 54.840 0.015 0.000 0.770 13 L CB -0.474 41.582 42.059 -0.006 0.000 0.914 13 L HN 0.238 nan 8.230 nan 0.000 0.439 14 L N 0.028 121.264 121.223 0.021 0.000 2.042 14 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 14 L C 2.596 179.490 176.870 0.040 0.000 1.076 14 L CA 2.081 56.937 54.840 0.027 0.000 0.749 14 L CB -0.797 41.273 42.059 0.018 0.000 0.893 14 L HN 0.384 nan 8.230 nan 0.000 0.432 15 K N -1.223 119.202 120.400 0.041 0.000 2.063 15 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 15 K C 1.932 178.583 176.600 0.085 0.000 1.048 15 K CA 1.901 58.219 56.287 0.052 0.000 0.928 15 K CB -0.172 32.356 32.500 0.047 0.000 0.713 15 K HN 0.260 nan 8.250 nan 0.000 0.442 16 V N 1.683 121.662 119.914 0.108 0.000 2.295 16 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 16 V C 2.308 178.508 176.094 0.177 0.000 1.049 16 V CA 1.671 64.089 62.300 0.197 0.000 1.024 16 V CB -0.321 31.599 31.823 0.163 0.000 0.648 16 V HN 0.342 nan 8.190 nan 0.000 0.447 17 L N -0.871 120.430 121.223 0.130 0.000 2.083 17 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 17 L C 2.637 179.572 176.870 0.107 0.000 1.083 17 L CA 1.647 56.583 54.840 0.161 0.000 0.752 17 L CB -0.665 41.477 42.059 0.138 0.000 0.899 17 L HN 0.484 nan 8.230 nan 0.000 0.433 18 C N 0.358 119.693 119.300 0.059 0.000 2.457 18 C HA -0.075 4.385 4.460 -0.000 0.000 0.278 18 C C 1.865 176.844 174.990 -0.018 0.000 1.309 18 C CA 0.154 59.181 59.018 0.015 0.000 1.735 18 C CB -0.824 26.924 27.740 0.014 0.000 1.992 18 C HN 0.521 nan 8.230 nan 0.000 0.493 22 H N 0.128 119.048 119.070 -0.249 0.000 3.046 22 H HA 0.363 4.919 4.556 -0.000 0.000 0.303 22 H C 1.503 176.703 175.328 -0.213 0.000 1.002 22 H CA 1.348 57.234 56.048 -0.269 0.000 1.460 22 H CB 0.174 29.741 29.762 -0.326 0.000 1.493 22 H HN 1.700 nan 8.280 nan 0.000 0.559 23 G N 4.284 112.993 108.800 -0.151 0.000 2.234 23 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 23 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 23 G C 0.061 174.905 174.900 -0.094 0.000 0.997 23 G CA 0.079 45.060 45.100 -0.199 0.000 0.623 23 G HN 0.642 nan 8.290 nan 0.000 0.514 24 D N 1.394 121.747 120.400 -0.078 0.000 2.423 24 D HA 0.432 5.072 4.640 -0.000 0.000 0.238 24 D C 0.760 177.101 176.300 0.068 0.000 1.142 24 D CA 0.657 54.641 54.000 -0.027 0.000 0.884 24 D CB 0.599 41.346 40.800 -0.089 0.000 1.199 24 D HN 0.526 nan 8.370 nan 0.000 0.438 25 Q N 0.439 120.294 119.800 0.092 0.000 2.345 25 Q HA 0.587 4.927 4.340 -0.000 0.000 0.268 25 Q C -0.737 175.327 176.000 0.108 0.000 1.054 25 Q CA -1.034 54.830 55.803 0.101 0.000 0.835 25 Q CB 2.201 30.954 28.738 0.025 0.000 1.339 25 Q HN 0.314 nan 8.270 nan 0.000 0.447 26 L N -1.713 119.537 121.223 0.045 0.000 2.333 26 L HA 0.855 5.195 4.340 -0.000 0.000 0.263 26 L C -1.013 175.799 176.870 -0.097 0.000 1.014 26 L CA -0.994 53.831 54.840 -0.027 0.000 0.820 26 L CB 1.371 43.376 42.059 -0.091 0.000 1.352 26 L HN 0.282 nan 8.230 nan 0.000 0.421 27 V N 2.456 122.310 119.914 -0.100 0.000 2.448 27 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 27 V C 0.012 176.011 176.094 -0.158 0.000 1.025 27 V CA -0.334 61.883 62.300 -0.137 0.000 0.859 27 V CB 1.553 33.296 31.823 -0.133 0.000 0.988 27 V HN 0.664 nan 8.190 nan 0.000 0.431 28 I N 4.620 125.084 120.570 -0.178 0.000 2.291 28 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 28 I C 0.704 176.709 176.117 -0.185 0.000 1.064 28 I CA -0.029 61.175 61.300 -0.159 0.000 1.269 28 I CB 1.065 38.962 38.000 -0.171 0.000 1.418 28 I HN 0.688 nan 8.210 nan 0.000 0.485 29 A N 5.517 128.217 122.820 -0.201 0.000 2.301 29 A HA 0.430 4.750 4.320 -0.000 0.000 0.298 29 A C -0.137 177.406 177.584 -0.067 0.000 1.185 29 A CA -0.751 51.098 52.037 -0.313 0.000 0.830 29 A CB 0.393 19.261 19.000 -0.219 0.000 1.112 29 A HN 0.764 nan 8.150 nan 0.000 0.508 30 D N 1.723 122.110 120.400 -0.022 0.000 2.393 30 D HA 0.308 4.948 4.640 -0.000 0.000 0.246 30 D C 1.293 177.655 176.300 0.102 0.000 1.275 30 D CA 0.213 54.250 54.000 0.060 0.000 0.979 30 D CB 0.227 41.062 40.800 0.059 0.000 1.101 30 D HN 0.333 nan 8.370 nan 0.000 0.505 31 G N -0.798 108.046 108.800 0.072 0.000 2.471 31 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 31 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 31 G C 1.210 176.152 174.900 0.070 0.000 1.125 31 G CA 0.315 45.453 45.100 0.064 0.000 0.775 31 G HN 0.640 nan 8.290 nan 0.000 0.548 32 N N -1.099 117.643 118.700 0.071 0.000 2.422 32 N HA 0.132 4.872 4.740 -0.000 0.000 0.181 32 N C 0.022 175.592 175.510 0.099 0.000 1.080 32 N CA -0.497 52.582 53.050 0.049 0.000 0.893 32 N CB 0.136 38.618 38.487 -0.007 0.000 0.973 32 N HN 0.288 nan 8.380 nan 0.000 0.456 33 F N 3.021 122.973 119.950 0.003 0.000 2.429 33 F HA 0.198 4.725 4.527 -0.000 0.000 0.348 33 F C -1.787 174.033 175.800 0.034 0.000 1.109 33 F CA -2.486 55.541 58.000 0.046 0.000 1.232 33 F CB 0.721 39.764 39.000 0.072 0.000 1.157 33 F HN -0.027 nan 8.300 nan 0.000 0.564 34 P HA 0.135 nan 4.420 nan 0.000 0.237 34 P C -0.188 177.011 177.300 -0.169 0.000 1.788 34 P CA 0.216 63.121 63.100 -0.325 0.000 1.061 34 P CB 0.326 31.746 31.700 -0.467 0.000 1.967 35 A N 2.804 125.722 122.820 0.162 0.000 1.930 35 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 35 A C 2.112 179.776 177.584 0.133 0.000 1.175 35 A CA 1.188 53.414 52.037 0.315 0.000 0.627 35 A CB -0.460 18.709 19.000 0.281 0.000 0.815 35 A HN 0.242 nan 8.150 nan 0.000 0.443 36 E N 0.452 120.684 120.200 0.055 0.000 2.107 36 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 36 E C 2.497 179.096 176.600 -0.002 0.000 0.982 36 E CA 1.519 57.932 56.400 0.021 0.000 0.809 36 E CB -0.472 29.232 29.700 0.006 0.000 0.756 36 E HN 0.767 nan 8.360 nan 0.000 0.459 37 S N 0.934 116.613 115.700 -0.036 0.000 2.371 37 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 37 S C 2.093 176.665 174.600 -0.047 0.000 1.029 37 S CA 0.416 58.582 58.200 -0.058 0.000 0.978 37 S CB -0.250 62.890 63.200 -0.101 0.000 0.833 37 S HN 0.043 nan 8.310 nan 0.000 0.466 38 I N 2.701 123.240 120.570 -0.052 0.000 2.286 38 I HA -0.049 4.121 4.170 -0.000 0.000 0.248 38 I C 2.395 178.554 176.117 0.070 0.000 1.115 38 I CA 1.553 62.863 61.300 0.018 0.000 1.392 38 I CB -1.862 36.201 38.000 0.105 0.000 1.065 38 I HN 0.534 nan 8.210 nan 0.000 0.418 39 G N 1.380 110.227 108.800 0.078 0.000 3.383 39 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.251 39 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.251 39 G C 1.465 176.371 174.900 0.010 0.000 1.203 39 G CA -0.095 45.035 45.100 0.051 0.000 0.852 39 G HN 0.523 nan 8.290 nan 0.000 0.531 40 K N -0.066 120.336 120.400 0.004 0.000 2.147 40 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 40 K C 1.121 177.712 176.600 -0.015 0.000 1.049 40 K CA 1.056 57.338 56.287 -0.009 0.000 0.936 40 K CB -0.055 32.438 32.500 -0.011 0.000 0.722 40 K HN 0.069 nan 8.250 nan 0.000 0.446 41 N N 0.692 119.385 118.700 -0.012 0.000 2.270 41 N HA 0.163 4.903 4.740 -0.000 0.000 0.198 41 N C -0.229 175.256 175.510 -0.042 0.000 1.117 41 N CA 0.357 53.396 53.050 -0.019 0.000 0.845 41 N CB 0.986 39.470 38.487 -0.004 0.000 0.980 41 N HN 0.357 nan 8.380 nan 0.000 0.486 42 A N 0.042 122.828 122.820 -0.058 0.000 2.347 42 A HA 0.707 5.027 4.320 -0.000 0.000 0.301 42 A C -0.295 177.199 177.584 -0.151 0.000 1.163 42 A CA -0.599 51.366 52.037 -0.120 0.000 0.860 42 A CB 0.910 19.863 19.000 -0.079 0.000 1.367 42 A HN 0.084 nan 8.150 nan 0.000 0.461 43 I N 1.012 121.437 120.570 -0.242 0.000 2.352 43 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 43 I C -0.813 175.240 176.117 -0.105 0.000 1.036 43 I CA -0.306 60.882 61.300 -0.186 0.000 1.336 43 I CB 1.242 39.083 38.000 -0.264 0.000 1.407 43 I HN 0.182 nan 8.210 nan 0.000 0.497 44 V N 7.802 127.682 119.914 -0.057 0.000 2.370 44 V HA 0.308 4.428 4.120 -0.000 0.000 0.283 44 V C 0.066 176.151 176.094 -0.014 0.000 1.023 44 V CA -0.614 61.673 62.300 -0.021 0.000 0.857 44 V CB 1.744 33.569 31.823 0.003 0.000 0.985 44 V HN 0.379 nan 8.190 nan 0.000 0.443 45 V N 6.365 126.274 119.914 -0.008 0.000 2.384 45 V HA 0.539 4.659 4.120 -0.000 0.000 0.287 45 V C 0.377 176.481 176.094 0.016 0.000 1.020 45 V CA -0.873 61.427 62.300 -0.000 0.000 0.850 45 V CB 1.641 33.461 31.823 -0.006 0.000 0.987 45 V HN 0.769 nan 8.190 nan 0.000 0.436 49 G N -0.384 108.321 108.800 -0.159 0.000 3.088 49 G HA2 0.053 4.013 3.960 -0.000 0.000 0.212 49 G HA3 0.053 4.013 3.960 -0.000 0.000 0.212 49 G C 0.190 174.827 174.900 -0.438 0.000 1.173 49 G CA 0.340 45.256 45.100 -0.306 0.000 0.779 49 G HN 0.202 nan 8.290 nan 0.000 0.540 50 H N -0.692 118.388 119.070 0.016 0.000 2.622 50 H HA 0.521 5.077 4.556 -0.000 0.000 0.363 50 H C 0.285 175.630 175.328 0.027 0.000 1.151 50 H CA -0.453 55.607 56.048 0.020 0.000 1.184 50 H CB 1.777 31.549 29.762 0.017 0.000 1.643 50 H HN 0.110 nan 8.280 nan 0.000 0.531 51 G N -0.374 108.528 108.800 0.169 0.000 2.547 51 G HA2 0.318 4.278 3.960 -0.000 0.000 0.291 51 G HA3 0.318 4.278 3.960 -0.000 0.000 0.291 51 G C 1.015 175.998 174.900 0.138 0.000 1.211 51 G CA -0.097 45.075 45.100 0.120 0.000 0.950 51 G HN 0.627 nan 8.290 nan 0.000 0.504 52 G N -0.243 108.656 108.800 0.165 0.000 2.418 52 G HA2 0.000 3.960 3.960 -0.000 0.000 0.217 52 G HA3 0.000 3.960 3.960 -0.000 0.000 0.217 52 G C 1.735 176.827 174.900 0.320 0.000 1.158 52 G CA 1.530 46.789 45.100 0.264 0.000 0.771 52 G HN 0.924 nan 8.290 nan 0.000 0.545 53 G N 1.457 110.426 108.800 0.282 0.000 2.459 53 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 53 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 53 G C 1.643 176.628 174.900 0.142 0.000 1.183 53 G CA 1.365 46.610 45.100 0.241 0.000 0.776 53 G HN 0.651 nan 8.290 nan 0.000 0.552 54 E N 0.294 120.554 120.200 0.099 0.000 2.110 54 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 54 E C 2.421 179.024 176.600 0.004 0.000 0.988 54 E CA 0.833 57.264 56.400 0.051 0.000 0.804 54 E CB -0.404 29.327 29.700 0.051 0.000 0.745 54 E HN 0.504 nan 8.360 nan 0.000 0.458 55 I N 0.825 121.398 120.570 0.005 0.000 2.179 55 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 55 I C 2.589 178.667 176.117 -0.065 0.000 1.088 55 I CA 0.795 62.066 61.300 -0.050 0.000 1.357 55 I CB -0.274 37.704 38.000 -0.036 0.000 1.051 55 I HN 0.143 nan 8.210 nan 0.000 0.409 56 L N 1.394 122.593 121.223 -0.040 0.000 2.012 56 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 56 L C 2.461 179.308 176.870 -0.038 0.000 1.073 56 L CA 2.027 56.817 54.840 -0.082 0.000 0.748 56 L CB -0.721 41.287 42.059 -0.084 0.000 0.891 56 L HN 0.096 nan 8.230 nan 0.000 0.431 57 K N 0.110 120.525 120.400 0.024 0.000 2.044 57 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 57 K C 1.969 178.578 176.600 0.014 0.000 1.049 57 K CA 1.974 58.292 56.287 0.051 0.000 0.927 57 K CB -0.801 31.742 32.500 0.071 0.000 0.713 57 K HN 0.418 nan 8.250 nan 0.000 0.443 58 A N 0.545 123.353 122.820 -0.020 0.000 1.902 58 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 58 A C 2.352 179.901 177.584 -0.059 0.000 1.181 58 A CA 1.786 53.800 52.037 -0.038 0.000 0.623 58 A CB -0.650 18.308 19.000 -0.069 0.000 0.818 58 A HN 0.380 nan 8.150 nan 0.000 0.443 59 I N -0.356 120.154 120.570 -0.099 0.000 2.252 59 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 59 I C 2.219 178.277 176.117 -0.098 0.000 1.102 59 I CA 1.002 62.219 61.300 -0.139 0.000 1.385 59 I CB -0.253 37.580 38.000 -0.278 0.000 1.064 59 I HN 0.276 nan 8.210 nan 0.000 0.414 60 L N 0.435 121.575 121.223 -0.139 0.000 2.265 60 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 60 L C 2.729 179.303 176.870 -0.494 0.000 1.117 60 L CA 1.677 56.353 54.840 -0.272 0.000 0.782 60 L CB -1.030 40.851 42.059 -0.298 0.000 0.914 60 L HN 0.463 nan 8.230 nan 0.000 0.441 61 T N -2.631 111.790 114.554 -0.222 0.000 2.929 61 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 61 T C 1.353 176.034 174.700 -0.033 0.000 1.085 61 T CA 1.396 63.454 62.100 -0.070 0.000 1.125 61 T CB -0.238 68.656 68.868 0.044 0.000 0.874 61 T HN 0.324 nan 8.240 nan 0.000 0.494 62 V N -3.737 116.167 119.914 -0.016 0.000 3.432 62 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 62 V C -0.020 176.127 176.094 0.088 0.000 1.464 62 V CA -0.968 61.352 62.300 0.034 0.000 1.046 62 V CB -0.537 31.311 31.823 0.041 0.000 0.887 62 V HN 0.351 nan 8.190 nan 0.000 0.441 63 F N 4.250 124.132 119.950 -0.113 0.000 2.496 63 F HA 0.836 5.363 4.527 -0.000 0.000 0.341 63 F C -2.770 172.971 175.800 -0.098 0.000 1.134 63 F CA -2.423 55.520 58.000 -0.094 0.000 0.968 63 F CB 2.317 41.263 39.000 -0.090 0.000 1.205 63 F HN -0.037 nan 8.300 nan 0.000 0.436 64 P HA 0.229 nan 4.420 nan 0.000 0.280 64 P C -0.899 176.293 177.300 -0.180 0.000 1.244 64 P CA -0.181 62.832 63.100 -0.146 0.000 0.784 64 P CB 1.679 33.287 31.700 -0.153 0.000 0.913 65 L N 2.437 123.665 121.223 0.009 0.000 2.349 65 L HA 0.221 4.561 4.340 -0.000 0.000 0.275 65 L C 1.039 177.936 176.870 0.046 0.000 1.115 65 L CA -0.587 54.290 54.840 0.061 0.000 0.820 65 L CB 0.186 42.313 42.059 0.113 0.000 1.135 65 L HN 0.349 nan 8.230 nan 0.000 0.445 66 D N 1.461 121.897 120.400 0.061 0.000 2.487 66 D HA -0.058 4.582 4.640 -0.000 0.000 0.243 66 D C 1.090 177.496 176.300 0.176 0.000 1.154 66 D CA 0.212 54.294 54.000 0.136 0.000 0.876 66 D CB 1.170 42.068 40.800 0.164 0.000 1.161 66 D HN 0.663 nan 8.370 nan 0.000 0.478 67 T N 1.023 115.726 114.554 0.249 0.000 3.107 67 T HA -0.016 4.334 4.350 -0.000 0.000 0.249 67 T C 1.378 176.160 174.700 0.137 0.000 1.096 67 T CA 0.173 62.374 62.100 0.168 0.000 1.012 67 T CB -0.291 68.653 68.868 0.126 0.000 0.977 67 T HN 0.341 nan 8.240 nan 0.000 0.527 68 Y N 2.208 122.586 120.300 0.130 0.000 2.490 68 Y HA 0.402 4.952 4.550 -0.000 0.000 0.281 68 Y C 1.070 177.007 175.900 0.062 0.000 1.174 68 Y CA -0.933 57.238 58.100 0.119 0.000 1.295 68 Y CB 0.115 38.691 38.460 0.193 0.000 1.062 68 Y HN 0.301 nan 8.280 nan 0.000 0.522 69 V N -4.566 115.451 119.914 0.172 0.000 3.001 69 V HA 0.459 4.579 4.120 -0.000 0.000 0.314 69 V C 0.318 176.448 176.094 0.060 0.000 1.099 69 V CA -0.940 61.414 62.300 0.090 0.000 0.989 69 V CB 2.117 33.981 31.823 0.069 0.000 1.040 69 V HN -0.207 nan 8.190 nan 0.000 0.434 70 D N 0.807 121.229 120.400 0.036 0.000 2.194 70 D HA 0.061 4.701 4.640 -0.000 0.000 0.204 70 D C 0.533 176.849 176.300 0.027 0.000 0.964 70 D CA 1.427 55.442 54.000 0.025 0.000 0.846 70 D CB 0.255 41.064 40.800 0.015 0.000 0.962 70 D HN 0.659 nan 8.370 nan 0.000 0.490 71 K N 0.986 121.400 120.400 0.024 0.000 2.679 71 K HA 0.188 4.508 4.320 -0.000 0.000 0.188 71 K C -2.057 174.554 176.600 0.018 0.000 1.055 71 K CA -1.108 55.189 56.287 0.016 0.000 1.006 71 K CB 2.441 34.942 32.500 0.003 0.000 1.317 71 K HN -0.070 nan 8.250 nan 0.000 0.584 72 P HA -0.067 nan 4.420 nan 0.000 0.237 72 P C -0.140 177.177 177.300 0.029 0.000 1.178 72 P CA 0.410 63.537 63.100 0.045 0.000 0.766 72 P CB 0.397 32.141 31.700 0.074 0.000 0.876 73 A N -0.196 122.628 122.820 0.006 0.000 2.330 73 A HA 0.636 4.956 4.320 -0.000 0.000 0.327 73 A C -0.341 177.218 177.584 -0.042 0.000 1.155 73 A CA -0.242 51.779 52.037 -0.027 0.000 0.803 73 A CB 0.913 19.890 19.000 -0.038 0.000 1.208 73 A HN -0.050 nan 8.150 nan 0.000 0.477 74 T N 3.061 117.587 114.554 -0.047 0.000 2.879 74 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 74 T C -0.126 174.625 174.700 0.084 0.000 0.993 74 T CA -0.220 61.871 62.100 -0.016 0.000 0.975 74 T CB 0.754 69.591 68.868 -0.052 0.000 0.981 74 T HN 0.495 nan 8.240 nan 0.000 0.439 78 K N 1.135 121.330 120.400 -0.342 0.000 2.448 78 K HA 0.170 4.490 4.320 -0.000 0.000 0.278 78 K C -0.102 176.376 176.600 -0.204 0.000 1.009 78 K CA -0.251 55.612 56.287 -0.707 0.000 0.995 78 K CB 0.544 32.694 32.500 -0.583 0.000 0.917 78 K HN 0.156 nan 8.250 nan 0.000 0.481 79 V N 5.273 125.170 119.914 -0.029 0.000 2.673 79 V HA -0.014 4.106 4.120 -0.000 0.000 0.303 79 V C -1.938 174.176 176.094 0.034 0.000 1.046 79 V CA -1.203 61.140 62.300 0.073 0.000 1.126 79 V CB 0.132 32.048 31.823 0.155 0.000 0.934 79 V HN 0.679 nan 8.190 nan 0.000 0.487 80 P HA 0.186 nan 4.420 nan 0.000 0.261 80 P C 0.964 178.285 177.300 0.034 0.000 1.183 80 P CA 1.634 64.752 63.100 0.030 0.000 0.761 80 P CB 0.406 32.131 31.700 0.041 0.000 0.785 81 G N 1.964 110.775 108.800 0.019 0.000 2.308 81 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 81 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 81 G C 0.367 175.279 174.900 0.019 0.000 1.032 81 G CA 0.143 45.255 45.100 0.021 0.000 0.623 81 G HN 0.603 nan 8.290 nan 0.000 0.506 85 A N 2.053 124.792 122.820 -0.135 0.000 2.386 85 A HA 0.753 5.073 4.320 -0.000 0.000 0.248 85 A C 0.706 178.117 177.584 -0.288 0.000 1.082 85 A CA 0.434 52.350 52.037 -0.201 0.000 0.789 85 A CB 0.329 19.242 19.000 -0.145 0.000 1.025 85 A HN 2.303 nan 8.150 nan 0.000 0.490 86 T N -0.511 113.774 114.554 -0.449 0.000 3.532 86 T HA 0.429 4.779 4.350 -0.000 0.000 0.241 86 T C -1.952 172.458 174.700 -0.484 0.000 1.238 86 T CA -0.892 60.803 62.100 -0.675 0.000 1.405 86 T CB 0.647 68.552 68.868 -1.605 0.000 0.971 86 T HN 0.465 nan 8.240 nan 0.000 0.640 87 P HA 0.015 nan 4.420 nan 0.000 0.222 87 P C 1.506 178.727 177.300 -0.131 0.000 1.147 87 P CA 0.243 63.252 63.100 -0.152 0.000 0.790 87 P CB 0.261 31.895 31.700 -0.111 0.000 0.780 88 I N -1.624 118.834 120.570 -0.186 0.000 2.567 88 I HA -0.183 3.987 4.170 -0.000 0.000 0.257 88 I C 1.735 177.697 176.117 -0.258 0.000 1.184 88 I CA 1.039 62.174 61.300 -0.275 0.000 1.451 88 I CB -0.251 37.541 38.000 -0.347 0.000 1.089 88 I HN -0.117 nan 8.210 nan 0.000 0.441 89 W N 1.260 122.412 121.300 -0.247 0.000 2.363 89 W HA -0.177 4.483 4.660 -0.000 0.000 0.296 89 W C 2.272 178.776 176.519 -0.025 0.000 1.212 89 W CA 0.624 57.918 57.345 -0.085 0.000 1.260 89 W CB -1.246 28.213 29.460 -0.001 0.000 1.131 89 W HN 0.244 nan 8.180 nan 0.000 0.530 90 D N -0.383 120.118 120.400 0.169 0.000 2.183 90 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 90 D C 2.342 178.691 176.300 0.083 0.000 0.969 90 D CA 1.117 55.184 54.000 0.111 0.000 0.842 90 D CB -0.628 40.209 40.800 0.061 0.000 0.957 90 D HN 0.001 nan 8.370 nan 0.000 0.484 91 V N 1.178 121.105 119.914 0.022 0.000 2.261 91 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 91 V C 2.234 178.421 176.094 0.156 0.000 1.047 91 V CA 1.360 63.679 62.300 0.032 0.000 1.015 91 V CB -0.686 31.103 31.823 -0.057 0.000 0.642 91 V HN 0.098 nan 8.190 nan 0.000 0.446 92 Y N 0.849 121.210 120.300 0.100 0.000 2.114 92 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 92 Y C 2.605 178.546 175.900 0.068 0.000 1.165 92 Y CA 1.053 59.199 58.100 0.078 0.000 1.148 92 Y CB -1.570 36.934 38.460 0.073 0.000 0.972 92 Y HN 0.224 nan 8.280 nan 0.000 0.504 93 A N 0.092 123.056 122.820 0.239 0.000 1.877 93 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 93 A C 2.707 180.364 177.584 0.122 0.000 1.186 93 A CA 1.914 54.041 52.037 0.151 0.000 0.620 93 A CB -1.464 17.613 19.000 0.128 0.000 0.822 93 A HN 0.464 nan 8.150 nan 0.000 0.443 94 G N -0.304 108.565 108.800 0.115 0.000 2.442 94 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 94 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 94 G C 1.548 176.507 174.900 0.098 0.000 1.141 94 G CA 1.079 46.232 45.100 0.089 0.000 0.763 94 G HN 0.441 nan 8.290 nan 0.000 0.554 95 L N -0.097 121.205 121.223 0.132 0.000 2.072 95 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 95 L C 2.825 179.794 176.870 0.165 0.000 1.079 95 L CA 0.504 55.432 54.840 0.146 0.000 0.752 95 L CB -0.310 41.849 42.059 0.167 0.000 0.906 95 L HN 0.183 nan 8.230 nan 0.000 0.436 96 I N -0.075 120.582 120.570 0.144 0.000 2.226 96 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 96 I C 2.579 178.774 176.117 0.129 0.000 1.100 96 I CA 0.993 62.375 61.300 0.137 0.000 1.374 96 I CB -0.195 37.865 38.000 0.099 0.000 1.057 96 I HN 0.150 nan 8.210 nan 0.000 0.413 97 K N 1.321 121.778 120.400 0.095 0.000 2.152 97 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 97 K C 1.876 178.497 176.600 0.035 0.000 1.048 97 K CA 1.433 57.757 56.287 0.062 0.000 0.933 97 K CB -0.187 32.343 32.500 0.050 0.000 0.721 97 K HN 0.280 nan 8.250 nan 0.000 0.447 98 E N -0.929 119.287 120.200 0.026 0.000 2.130 98 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 98 E C 1.501 177.968 176.600 -0.222 0.000 0.998 98 E CA 1.248 57.590 56.400 -0.097 0.000 0.806 98 E CB -0.007 29.622 29.700 -0.118 0.000 0.738 98 E HN 0.538 nan 8.360 nan 0.000 0.459 99 H N -1.831 117.263 119.070 0.041 0.000 2.681 99 H HA 0.147 4.703 4.556 -0.000 0.000 0.268 99 H C 0.204 175.556 175.328 0.041 0.000 0.967 99 H CA 0.298 56.372 56.048 0.042 0.000 1.233 99 H CB 1.042 30.835 29.762 0.053 0.000 1.445 99 H HN 0.011 nan 8.280 nan 0.000 0.494 100 D N 0.238 120.726 120.400 0.146 0.000 2.696 100 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 100 D C 0.874 177.213 176.300 0.064 0.000 1.188 100 D CA 0.171 54.232 54.000 0.101 0.000 0.876 100 D CB 1.807 42.671 40.800 0.106 0.000 1.334 100 D HN 0.367 nan 8.370 nan 0.000 0.540 101 E N 3.294 123.520 120.200 0.043 0.000 2.209 101 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 101 E C 1.750 178.368 176.600 0.030 0.000 0.993 101 E CA 1.288 57.705 56.400 0.028 0.000 0.819 101 E CB -0.463 29.246 29.700 0.015 0.000 0.745 101 E HN 0.554 nan 8.360 nan 0.000 0.477 102 R N -0.948 119.573 120.500 0.035 0.000 2.120 102 R HA 0.124 4.464 4.340 -0.000 0.000 0.234 102 R C 2.165 178.488 176.300 0.039 0.000 1.123 102 R CA 0.553 56.673 56.100 0.033 0.000 0.975 102 R CB -0.603 29.717 30.300 0.035 0.000 0.866 102 R HN 0.569 nan 8.270 nan 0.000 0.446 103 G N 0.430 109.259 108.800 0.049 0.000 2.672 103 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.324 103 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.324 103 G C 0.996 175.930 174.900 0.056 0.000 1.286 103 G CA 0.836 45.970 45.100 0.057 0.000 1.004 103 G HN 0.438 nan 8.290 nan 0.000 0.548 104 A N -0.856 121.998 122.820 0.057 0.000 2.024 104 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 104 A C 1.932 179.538 177.584 0.037 0.000 1.164 104 A CA 2.481 54.552 52.037 0.056 0.000 0.643 104 A CB -0.470 18.568 19.000 0.064 0.000 0.806 104 A HN 0.631 nan 8.150 nan 0.000 0.451 105 D N -0.143 120.277 120.400 0.033 0.000 2.348 105 D HA 0.072 4.712 4.640 -0.000 0.000 0.216 105 D C 1.739 178.052 176.300 0.021 0.000 0.970 105 D CA 1.037 55.051 54.000 0.023 0.000 0.889 105 D CB -0.103 40.710 40.800 0.021 0.000 0.912 105 D HN 0.492 nan 8.370 nan 0.000 0.524 106 A N 0.236 123.072 122.820 0.027 0.000 2.251 106 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 106 A C 1.025 178.616 177.584 0.012 0.000 1.187 106 A CA -0.027 52.026 52.037 0.027 0.000 0.823 106 A CB -0.046 18.978 19.000 0.040 0.000 0.846 106 A HN 0.112 nan 8.150 nan 0.000 0.486 107 I N 0.258 120.829 120.570 0.001 0.000 2.339 107 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 107 I C 0.836 176.924 176.117 -0.048 0.000 0.994 107 I CA -0.542 60.741 61.300 -0.029 0.000 1.191 107 I CB 1.538 39.513 38.000 -0.042 0.000 1.343 107 I HN 0.161 nan 8.210 nan 0.000 0.458 108 G N 3.867 112.637 108.800 -0.051 0.000 2.795 108 G HA2 0.780 4.740 3.960 -0.000 0.000 0.267 108 G HA3 0.780 4.740 3.960 -0.000 0.000 0.267 108 G C -0.790 174.062 174.900 -0.080 0.000 1.362 108 G CA -0.413 44.656 45.100 -0.052 0.000 1.048 108 G HN 0.635 nan 8.290 nan 0.000 0.547 109 S N -1.801 113.869 115.700 -0.050 0.000 2.570 109 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 109 S C -1.389 173.228 174.600 0.028 0.000 1.149 109 S CA -0.777 57.399 58.200 -0.039 0.000 0.837 109 S CB 1.675 64.810 63.200 -0.109 0.000 1.124 109 S HN 0.595 nan 8.310 nan 0.000 0.465 110 L N 1.379 122.662 121.223 0.100 0.000 2.422 110 L HA 0.566 4.906 4.340 -0.000 0.000 0.264 110 L C -0.168 176.778 176.870 0.127 0.000 0.984 110 L CA -0.726 54.188 54.840 0.124 0.000 0.819 110 L CB 2.014 44.167 42.059 0.158 0.000 1.330 110 L HN 0.850 nan 8.230 nan 0.000 0.410 111 E N 3.069 123.327 120.200 0.097 0.000 2.437 111 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 111 E C 0.895 177.539 176.600 0.074 0.000 1.030 111 E CA 0.162 56.613 56.400 0.085 0.000 0.934 111 E CB 1.043 30.807 29.700 0.106 0.000 0.943 111 E HN 0.608 nan 8.360 nan 0.000 0.444 112 R N 2.928 123.417 120.500 -0.017 0.000 2.136 112 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 112 R C 2.033 178.090 176.300 -0.405 0.000 1.131 112 R CA 2.490 58.421 56.100 -0.282 0.000 0.937 112 R CB -0.419 29.659 30.300 -0.370 0.000 0.863 112 R HN 0.584 nan 8.270 nan 0.000 0.435 113 F N 0.237 120.207 119.950 0.033 0.000 2.259 113 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 113 F C 2.537 178.435 175.800 0.164 0.000 1.088 113 F CA 0.986 59.081 58.000 0.159 0.000 1.358 113 F CB -0.442 38.663 39.000 0.175 0.000 1.040 113 F HN 0.227 nan 8.300 nan 0.000 0.505 114 A N -0.373 122.599 122.820 0.254 0.000 1.930 114 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 114 A C 2.092 179.769 177.584 0.154 0.000 1.175 114 A CA 1.182 53.326 52.037 0.179 0.000 0.627 114 A CB -1.300 17.780 19.000 0.132 0.000 0.815 114 A HN 0.411 nan 8.150 nan 0.000 0.443 115 F N -0.727 119.217 119.950 -0.011 0.000 2.102 115 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 115 F C 2.167 178.016 175.800 0.082 0.000 1.105 115 F CA 1.821 59.806 58.000 -0.026 0.000 1.239 115 F CB -0.245 38.681 39.000 -0.123 0.000 0.991 115 F HN 0.302 nan 8.300 nan 0.000 0.474 116 Y N 1.033 121.555 120.300 0.370 0.000 2.128 116 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 116 Y C 2.526 178.515 175.900 0.148 0.000 1.154 116 Y CA 1.432 59.686 58.100 0.258 0.000 1.149 116 Y CB -1.163 37.376 38.460 0.132 0.000 0.976 116 Y HN 0.101 nan 8.280 nan 0.000 0.505 117 E N -0.201 120.173 120.200 0.289 0.000 2.077 117 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 117 E C 2.186 178.837 176.600 0.085 0.000 0.989 117 E CA 1.355 57.855 56.400 0.167 0.000 0.800 117 E CB -0.347 29.441 29.700 0.147 0.000 0.746 117 E HN 0.444 nan 8.360 nan 0.000 0.452 118 Q N 0.636 120.449 119.800 0.023 0.000 2.079 118 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 118 Q C 1.931 177.888 176.000 -0.072 0.000 0.974 118 Q CA 1.819 57.583 55.803 -0.066 0.000 0.840 118 Q CB -0.422 28.212 28.738 -0.174 0.000 0.898 118 Q HN 0.220 nan 8.270 nan 0.000 0.430 119 A N 0.306 123.092 122.820 -0.057 0.000 2.019 119 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 119 A C 1.850 179.493 177.584 0.098 0.000 1.164 119 A CA 1.508 53.561 52.037 0.027 0.000 0.644 119 A CB -0.393 18.760 19.000 0.255 0.000 0.805 119 A HN 0.380 nan 8.150 nan 0.000 0.449 120 K N -0.064 120.401 120.400 0.109 0.000 2.362 120 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 120 K C 0.715 177.345 176.600 0.051 0.000 1.046 120 K CA 0.895 57.232 56.287 0.082 0.000 0.952 120 K CB -0.055 32.490 32.500 0.075 0.000 0.753 120 K HN 0.355 nan 8.250 nan 0.000 0.466 121 N N 0.552 119.274 118.700 0.038 0.000 2.336 121 N HA 0.042 4.782 4.740 -0.000 0.000 0.189 121 N C -0.090 175.445 175.510 0.040 0.000 1.113 121 N CA 0.107 53.175 53.050 0.030 0.000 0.858 121 N CB 0.323 38.819 38.487 0.015 0.000 0.970 121 N HN 0.092 nan 8.380 nan 0.000 0.471 122 A N 0.145 122.988 122.820 0.038 0.000 2.445 122 A HA 0.004 4.324 4.320 -0.000 0.000 0.242 122 A C 0.978 178.617 177.584 0.092 0.000 1.075 122 A CA -0.254 51.816 52.037 0.055 0.000 0.777 122 A CB 0.182 19.198 19.000 0.026 0.000 1.013 122 A HN 0.325 nan 8.150 nan 0.000 0.493 123 Y N 1.211 121.514 120.300 0.004 0.000 2.242 123 Y HA 0.055 4.605 4.550 -0.000 0.000 0.291 123 Y C 0.929 176.834 175.900 0.009 0.000 1.137 123 Y CA 1.219 59.325 58.100 0.010 0.000 1.181 123 Y CB 0.053 38.524 38.460 0.018 0.000 0.989 123 Y HN 0.763 nan 8.280 nan 0.000 0.527 124 C N 0.602 119.907 119.300 0.008 0.000 2.782 124 C HA 0.688 5.148 4.460 -0.000 0.000 0.328 124 C C -1.335 173.641 174.990 -0.024 0.000 1.145 124 C CA -0.936 58.045 59.018 -0.061 0.000 1.358 124 C CB 0.556 28.301 27.740 0.008 0.000 1.841 124 C HN -0.081 nan 8.230 nan 0.000 0.477 125 V N 6.807 126.706 119.914 -0.025 0.000 2.409 125 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 125 V C -0.083 176.003 176.094 -0.014 0.000 1.020 125 V CA -0.261 62.035 62.300 -0.006 0.000 0.848 125 V CB 1.548 33.407 31.823 0.061 0.000 0.990 125 V HN 0.750 nan 8.190 nan 0.000 0.430 126 I N 4.229 124.776 120.570 -0.038 0.000 2.304 126 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 126 I C 0.731 176.845 176.117 -0.005 0.000 1.018 126 I CA -0.257 61.027 61.300 -0.027 0.000 1.260 126 I CB 1.456 39.424 38.000 -0.054 0.000 1.390 126 I HN 0.685 nan 8.210 nan 0.000 0.475 127 A N 5.902 128.739 122.820 0.029 0.000 2.527 127 A HA 0.449 4.769 4.320 -0.000 0.000 0.313 127 A C 0.572 178.189 177.584 0.055 0.000 1.410 127 A CA -0.379 51.691 52.037 0.056 0.000 1.060 127 A CB -0.170 18.871 19.000 0.069 0.000 1.137 127 A HN 0.763 nan 8.150 nan 0.000 0.542 128 S N 1.792 117.523 115.700 0.052 0.000 2.655 128 S HA 0.547 5.017 4.470 -0.000 0.000 0.265 128 S C 0.925 175.562 174.600 0.061 0.000 1.240 128 S CA 0.067 58.308 58.200 0.067 0.000 0.986 128 S CB 1.279 64.522 63.200 0.071 0.000 0.985 128 S HN 1.036 nan 8.310 nan 0.000 0.562 129 G N -0.568 108.265 108.800 0.055 0.000 3.434 129 G HA2 0.219 4.179 3.960 -0.000 0.000 0.258 129 G HA3 0.219 4.179 3.960 -0.000 0.000 0.258 129 G C 0.053 174.975 174.900 0.037 0.000 1.128 129 G CA -0.345 44.776 45.100 0.034 0.000 0.792 129 G HN 0.744 nan 8.290 nan 0.000 0.539 130 E N 1.273 121.506 120.200 0.055 0.000 2.480 130 E HA 0.111 4.461 4.350 -0.000 0.000 0.258 130 E C 1.575 178.195 176.600 0.034 0.000 0.984 130 E CA 0.392 56.824 56.400 0.054 0.000 0.930 130 E CB 0.802 30.552 29.700 0.083 0.000 0.936 130 E HN 0.180 nan 8.360 nan 0.000 0.466 131 S N 3.218 118.928 115.700 0.018 0.000 2.503 131 S HA 0.247 4.717 4.470 -0.000 0.000 0.217 131 S C 0.895 175.490 174.600 -0.008 0.000 0.999 131 S CA -0.000 58.201 58.200 0.003 0.000 0.914 131 S CB 0.176 63.374 63.200 -0.003 0.000 0.782 131 S HN 0.574 nan 8.310 nan 0.000 0.520 132 A N 1.534 124.350 122.820 -0.006 0.000 2.477 132 A HA 0.573 4.893 4.320 -0.000 0.000 0.246 132 A C 0.530 178.107 177.584 -0.010 0.000 1.078 132 A CA 0.173 52.199 52.037 -0.017 0.000 0.770 132 A CB -0.392 18.588 19.000 -0.032 0.000 1.011 132 A HN 0.833 nan 8.150 nan 0.000 0.494 133 Q N 0.641 120.425 119.800 -0.026 0.000 2.354 133 Q HA 0.477 4.817 4.340 -0.000 0.000 0.244 133 Q C 0.058 176.084 176.000 0.044 0.000 0.969 133 Q CA 0.136 55.884 55.803 -0.093 0.000 0.885 133 Q CB -0.463 28.180 28.738 -0.157 0.000 1.241 133 Q HN 1.495 nan 8.270 nan 0.000 0.461 134 Y N -1.508 118.830 120.300 0.064 0.000 3.589 134 Y HA -0.177 4.373 4.550 -0.000 0.000 0.218 134 Y C 1.187 177.261 175.900 0.288 0.000 1.234 134 Y CA 0.748 58.937 58.100 0.148 0.000 1.576 134 Y CB -1.999 36.611 38.460 0.250 0.000 1.487 134 Y HN 0.924 nan 8.280 nan 0.000 0.616 135 A N -0.961 122.006 122.820 0.245 0.000 2.387 135 A HA 0.243 4.563 4.320 -0.000 0.000 0.234 135 A C 0.738 178.489 177.584 0.278 0.000 1.253 135 A CA -0.220 52.007 52.037 0.316 0.000 0.894 135 A CB -0.206 18.910 19.000 0.192 0.000 0.963 135 A HN 0.556 nan 8.150 nan 0.000 0.508 136 N N -0.186 118.556 118.700 0.070 0.000 2.454 136 N HA 0.392 5.132 4.740 -0.000 0.000 0.254 136 N C -0.888 174.646 175.510 0.040 0.000 1.228 136 N CA 0.260 53.264 53.050 -0.077 0.000 0.900 136 N CB 0.851 39.112 38.487 -0.377 0.000 1.089 136 N HN 0.255 nan 8.380 nan 0.000 0.449 137 L N 2.701 123.939 121.223 0.026 0.000 2.516 137 L HA 0.491 4.831 4.340 -0.000 0.000 0.267 137 L C -1.504 175.335 176.870 -0.051 0.000 0.957 137 L CA -0.339 54.477 54.840 -0.040 0.000 0.860 137 L CB 1.339 43.174 42.059 -0.374 0.000 1.265 137 L HN 0.508 nan 8.230 nan 0.000 0.403 138 I N 5.659 126.209 120.570 -0.034 0.000 2.365 138 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 138 I C -0.611 175.443 176.117 -0.104 0.000 1.004 138 I CA -0.438 60.782 61.300 -0.133 0.000 1.311 138 I CB 1.027 38.873 38.000 -0.256 0.000 1.401 138 I HN 0.423 nan 8.210 nan 0.000 0.491 139 L N 6.309 127.475 121.223 -0.094 0.000 2.346 139 L HA 0.500 4.840 4.340 -0.000 0.000 0.276 139 L C -0.364 176.590 176.870 0.139 0.000 1.006 139 L CA -0.577 54.260 54.840 -0.006 0.000 0.817 139 L CB 1.751 43.739 42.059 -0.117 0.000 1.272 139 L HN 0.584 nan 8.230 nan 0.000 0.421 140 Q N 3.368 123.278 119.800 0.183 0.000 2.333 140 Q HA 0.286 4.626 4.340 -0.000 0.000 0.265 140 Q C -0.777 175.313 176.000 0.151 0.000 0.989 140 Q CA -0.723 55.176 55.803 0.160 0.000 0.842 140 Q CB 1.868 30.644 28.738 0.063 0.000 1.262 140 Q HN 0.421 nan 8.270 nan 0.000 0.451 141 K N 2.346 122.759 120.400 0.021 0.000 2.350 141 K HA 0.331 4.651 4.320 -0.000 0.000 0.279 141 K C -0.047 176.434 176.600 -0.198 0.000 1.027 141 K CA 0.083 56.092 56.287 -0.464 0.000 0.969 141 K CB 0.621 32.747 32.500 -0.625 0.000 0.954 141 K HN 0.786 nan 8.250 nan 0.000 0.474 142 G N 1.799 110.437 108.800 -0.271 0.000 2.606 142 G HA2 0.328 4.288 3.960 -0.000 0.000 0.262 142 G HA3 0.328 4.288 3.960 -0.000 0.000 0.262 142 G C -0.843 173.784 174.900 -0.455 0.000 1.394 142 G CA -0.705 44.275 45.100 -0.199 0.000 1.044 142 G HN 0.475 nan 8.290 nan 0.000 0.553 143 V N -0.395 119.124 119.914 -0.659 0.000 2.644 143 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 143 V C 0.015 175.697 176.094 -0.686 0.000 1.053 143 V CA -0.479 61.303 62.300 -0.864 0.000 0.987 143 V CB 1.664 32.704 31.823 -1.306 0.000 1.006 143 V HN 0.356 nan 8.190 nan 0.000 0.472 144 V N 5.467 125.061 119.914 -0.533 0.000 2.364 144 V HA 0.375 4.495 4.120 -0.000 0.000 0.272 144 V C -0.106 175.784 176.094 -0.340 0.000 1.036 144 V CA -0.274 61.832 62.300 -0.324 0.000 0.880 144 V CB 0.512 32.218 31.823 -0.194 0.000 0.991 144 V HN 0.588 nan 8.190 nan 0.000 0.460 145 F N 0.000 119.911 119.950 -0.065 0.000 2.286 145 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 145 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 145 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574