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 3bci_1_A DATA FIRST_RESID 14 DATA SEQUENCE GKPLVVVYGD YKCPYCKELD EKVMPKLRKN YIDNHKVEYQ FVNLAFLGKD DATA SEQUENCE SIVGSRASHA VLMYAPKSFL DFQKQLFAAQ QDENKEWLTK ELLDKHIKQL DATA SEQUENCE HLDKETENKI IKDYKTKDSK SWKAAEKDKK IAKDNHIKTT PTAFINGEKV DATA SEQUENCE EDPYDYESYE KLLKD 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 14 G C 0.000 174.930 174.900 0.050 0.000 0.946 14 G CA 0.000 45.123 45.100 0.038 0.000 0.502 15 K N 0.452 120.890 120.400 0.062 0.000 2.087 15 K HA 0.595 4.910 4.320 -0.008 0.000 0.255 15 K C -2.696 173.952 176.600 0.080 0.000 0.988 15 K CA -1.377 54.958 56.287 0.080 0.000 0.915 15 K CB 1.382 33.943 32.500 0.103 0.000 1.043 15 K HN 0.130 nan 8.250 nan 0.000 0.457 16 P HA -0.083 nan 4.420 nan 0.000 0.264 16 P C -0.945 176.408 177.300 0.089 0.000 1.179 16 P CA -0.163 62.982 63.100 0.076 0.000 0.763 16 P CB 0.244 31.983 31.700 0.065 0.000 0.806 17 L N 4.866 126.137 121.223 0.081 0.000 2.280 17 L HA 0.405 4.741 4.340 -0.008 0.000 0.287 17 L C -1.060 175.876 176.870 0.111 0.000 1.023 17 L CA -0.409 54.484 54.840 0.088 0.000 0.819 17 L CB 1.323 43.417 42.059 0.058 0.000 1.212 17 L HN 0.028 nan 8.230 nan 0.000 0.420 18 V N 6.188 126.195 119.914 0.155 0.000 2.370 18 V HA 0.494 4.610 4.120 -0.008 0.000 0.279 18 V C -0.222 175.980 176.094 0.180 0.000 1.029 18 V CA -0.542 61.886 62.300 0.213 0.000 0.870 18 V CB 1.510 33.516 31.823 0.304 0.000 0.984 18 V HN 0.562 nan 8.190 nan 0.000 0.451 19 V N 5.847 125.848 119.914 0.146 0.000 2.448 19 V HA 0.524 4.639 4.120 -0.008 0.000 0.295 19 V C -0.243 175.887 176.094 0.060 0.000 1.025 19 V CA -0.606 61.687 62.300 -0.011 0.000 0.859 19 V CB 2.032 33.785 31.823 -0.116 0.000 0.988 19 V HN 0.573 nan 8.190 nan 0.000 0.431 20 V N 5.226 125.135 119.914 -0.009 0.000 2.448 20 V HA 0.472 4.588 4.120 -0.008 0.000 0.295 20 V C -1.082 174.953 176.094 -0.099 0.000 1.025 20 V CA -0.726 61.666 62.300 0.153 0.000 0.859 20 V CB 1.653 33.748 31.823 0.453 0.000 0.988 20 V HN 0.741 nan 8.190 nan 0.000 0.431 21 Y N 3.091 123.435 120.300 0.073 0.000 2.320 21 Y HA 0.800 5.345 4.550 -0.007 0.000 0.334 21 Y C 0.838 176.730 175.900 -0.012 0.000 1.055 21 Y CA 0.470 58.534 58.100 -0.061 0.000 1.143 21 Y CB 2.012 40.485 38.460 0.022 0.000 1.193 21 Y HN 0.828 nan 8.280 nan 0.000 0.477 22 G N 1.312 110.110 108.800 -0.002 0.000 2.500 22 G HA2 0.381 4.336 3.960 -0.008 0.000 0.299 22 G HA3 0.381 4.336 3.960 -0.008 0.000 0.299 22 G C -2.173 172.864 174.900 0.227 0.000 1.242 22 G CA -0.600 44.638 45.100 0.230 0.000 0.859 22 G HN 0.406 nan 8.290 nan 0.000 0.481 23 D N -1.843 118.797 120.400 0.400 0.000 2.886 23 D HA 0.257 4.892 4.640 -0.008 0.000 0.216 23 D C -0.305 176.168 176.300 0.288 0.000 1.256 23 D CA -0.565 53.587 54.000 0.252 0.000 0.844 23 D CB 1.563 42.442 40.800 0.133 0.000 1.669 23 D HN 0.203 nan 8.370 nan 0.000 0.513 24 Y N 1.813 122.216 120.300 0.173 0.000 2.483 24 Y HA -0.019 4.526 4.550 -0.008 0.000 0.291 24 Y C 2.039 178.075 175.900 0.225 0.000 1.143 24 Y CA 1.058 59.094 58.100 -0.106 0.000 1.289 24 Y CB 0.150 38.393 38.460 -0.360 0.000 0.983 24 Y HN 0.251 nan 8.280 nan 0.000 0.556 25 K N -0.884 119.705 120.400 0.315 0.000 2.404 25 K HA 0.090 4.405 4.320 -0.008 0.000 0.194 25 K C 0.367 177.125 176.600 0.263 0.000 1.023 25 K CA 0.109 56.617 56.287 0.369 0.000 1.094 25 K CB 0.092 32.675 32.500 0.138 0.000 0.841 25 K HN 0.191 nan 8.250 nan 0.000 0.523 26 C N 2.588 122.049 119.300 0.268 0.000 2.464 26 C HA 0.265 4.721 4.460 -0.008 0.000 0.370 26 C C -1.454 173.699 174.990 0.271 0.000 1.267 26 C CA -2.194 56.960 59.018 0.226 0.000 1.781 26 C CB 0.515 28.430 27.740 0.291 0.000 2.431 26 C HN 0.184 nan 8.230 nan 0.000 0.556 27 P HA -0.149 nan 4.420 nan 0.000 0.216 27 P C 1.033 178.518 177.300 0.309 0.000 1.153 27 P CA 1.767 64.971 63.100 0.173 0.000 0.858 27 P CB -0.142 31.596 31.700 0.064 0.000 0.789 28 Y N -1.242 119.150 120.300 0.153 0.000 2.373 28 Y HA -0.118 4.427 4.550 -0.007 0.000 0.293 28 Y C 2.500 178.532 175.900 0.221 0.000 1.129 28 Y CA -0.444 57.775 58.100 0.199 0.000 1.226 28 Y CB -1.666 36.955 38.460 0.269 0.000 1.000 28 Y HN 0.046 nan 8.280 nan 0.000 0.549 29 C N -0.206 119.290 119.300 0.327 0.000 2.435 29 C HA -0.123 4.332 4.460 -0.008 0.000 0.279 29 C C 2.770 177.546 174.990 -0.356 0.000 1.321 29 C CA 0.863 59.964 59.018 0.138 0.000 1.752 29 C CB -0.831 27.120 27.740 0.352 0.000 1.959 29 C HN 0.477 nan 8.230 nan 0.000 0.500 30 K N 1.262 121.519 120.400 -0.240 0.000 2.097 30 K HA -0.158 4.157 4.320 -0.008 0.000 0.205 30 K C 1.885 178.346 176.600 -0.232 0.000 1.050 30 K CA 1.388 57.431 56.287 -0.407 0.000 0.938 30 K CB -0.160 32.372 32.500 0.053 0.000 0.718 30 K HN 0.512 nan 8.250 nan 0.000 0.442 31 E N 0.793 120.979 120.200 -0.023 0.000 2.077 31 E HA -0.192 4.153 4.350 -0.008 0.000 0.193 31 E C 2.068 178.708 176.600 0.067 0.000 0.989 31 E CA 1.114 57.532 56.400 0.030 0.000 0.800 31 E CB -0.077 29.653 29.700 0.050 0.000 0.746 31 E HN 0.325 nan 8.360 nan 0.000 0.452 32 L N 0.964 122.257 121.223 0.116 0.000 2.017 32 L HA -0.244 4.092 4.340 -0.008 0.000 0.208 32 L C 2.095 178.912 176.870 -0.088 0.000 1.073 32 L CA 1.979 56.853 54.840 0.058 0.000 0.745 32 L CB -0.178 41.859 42.059 -0.038 0.000 0.894 32 L HN 0.095 nan 8.230 nan 0.000 0.432 33 D N -0.539 119.706 120.400 -0.257 0.000 2.104 33 D HA -0.265 4.371 4.640 -0.008 0.000 0.194 33 D C 2.009 178.211 176.300 -0.162 0.000 0.994 33 D CA 1.891 55.726 54.000 -0.275 0.000 0.830 33 D CB 0.058 40.552 40.800 -0.511 0.000 0.959 33 D HN 0.493 nan 8.370 nan 0.000 0.452 34 E N -0.215 119.904 120.200 -0.134 0.000 2.072 34 E HA -0.149 4.196 4.350 -0.008 0.000 0.191 34 E C 2.134 178.697 176.600 -0.062 0.000 0.985 34 E CA 0.842 57.194 56.400 -0.081 0.000 0.801 34 E CB 0.036 29.701 29.700 -0.059 0.000 0.750 34 E HN 0.300 nan 8.360 nan 0.000 0.452 35 K N 0.190 120.570 120.400 -0.034 0.000 2.137 35 K HA 0.006 4.322 4.320 -0.008 0.000 0.202 35 K C 2.016 178.609 176.600 -0.012 0.000 1.052 35 K CA 0.694 56.979 56.287 -0.003 0.000 0.961 35 K CB 0.409 32.944 32.500 0.059 0.000 0.741 35 K HN -0.038 nan 8.250 nan 0.000 0.452 36 V N 0.700 120.586 119.914 -0.047 0.000 2.690 36 V HA -0.091 4.025 4.120 -0.008 0.000 0.240 36 V C 2.061 178.041 176.094 -0.191 0.000 1.078 36 V CA 0.745 62.982 62.300 -0.106 0.000 1.102 36 V CB -0.140 31.566 31.823 -0.194 0.000 0.800 36 V HN 0.203 nan 8.190 nan 0.000 0.479 37 M N 0.014 119.493 119.600 -0.203 0.000 2.106 37 M HA -0.123 4.353 4.480 -0.008 0.000 0.259 37 M C 0.033 176.208 176.300 -0.209 0.000 1.068 37 M CA 2.102 57.264 55.300 -0.230 0.000 1.100 37 M CB -2.607 29.863 32.600 -0.215 0.000 1.351 37 M HN 0.240 nan 8.290 nan 0.000 0.404 38 P HA -0.175 nan 4.420 nan 0.000 0.215 38 P C 1.500 178.659 177.300 -0.235 0.000 1.157 38 P CA 1.544 64.538 63.100 -0.176 0.000 0.874 38 P CB -0.093 31.518 31.700 -0.148 0.000 0.790 39 K N -1.333 118.857 120.400 -0.350 0.000 2.116 39 K HA -0.044 4.272 4.320 -0.008 0.000 0.203 39 K C 1.996 178.305 176.600 -0.486 0.000 1.052 39 K CA 0.681 56.611 56.287 -0.595 0.000 0.952 39 K CB -0.789 30.999 32.500 -1.187 0.000 0.729 39 K HN 0.012 nan 8.250 nan 0.000 0.446 40 L N 1.827 122.886 121.223 -0.273 0.000 2.046 40 L HA -0.159 4.176 4.340 -0.008 0.000 0.208 40 L C 2.401 179.270 176.870 -0.001 0.000 1.077 40 L CA 1.621 56.481 54.840 0.035 0.000 0.747 40 L CB -0.347 41.637 42.059 -0.124 0.000 0.896 40 L HN 0.050 nan 8.230 nan 0.000 0.432 41 R N -0.386 120.039 120.500 -0.125 0.000 2.073 41 R HA -0.221 4.114 4.340 -0.008 0.000 0.234 41 R C 2.462 178.708 176.300 -0.090 0.000 1.134 41 R CA 1.932 57.963 56.100 -0.114 0.000 0.952 41 R CB -0.282 29.932 30.300 -0.144 0.000 0.850 41 R HN 0.378 nan 8.270 nan 0.000 0.433 42 K N -0.148 120.180 120.400 -0.119 0.000 2.057 42 K HA -0.088 4.227 4.320 -0.008 0.000 0.206 42 K C 1.272 177.800 176.600 -0.120 0.000 1.050 42 K CA 1.678 57.894 56.287 -0.119 0.000 0.935 42 K CB 0.061 32.477 32.500 -0.140 0.000 0.715 42 K HN 0.258 nan 8.250 nan 0.000 0.439 43 N N -1.067 117.568 118.700 -0.109 0.000 2.392 43 N HA -0.019 4.717 4.740 -0.008 0.000 0.177 43 N C 0.482 175.753 175.510 -0.398 0.000 1.066 43 N CA 0.800 53.725 53.050 -0.207 0.000 0.895 43 N CB 0.439 38.854 38.487 -0.120 0.000 0.988 43 N HN 0.288 nan 8.380 nan 0.000 0.457 44 Y N -0.735 119.578 120.300 0.022 0.000 2.524 44 Y HA 0.361 4.908 4.550 -0.006 0.000 0.276 44 Y C 1.803 177.713 175.900 0.017 0.000 1.155 44 Y CA -0.320 57.804 58.100 0.041 0.000 1.165 44 Y CB 0.569 39.081 38.460 0.088 0.000 1.306 44 Y HN -0.153 nan 8.280 nan 0.000 0.522 45 I N -0.124 120.516 120.570 0.117 0.000 2.385 45 I HA -0.113 4.053 4.170 -0.008 0.000 0.244 45 I C 1.297 177.371 176.117 -0.072 0.000 1.089 45 I CA 1.013 62.349 61.300 0.061 0.000 1.410 45 I CB -0.082 37.932 38.000 0.022 0.000 1.117 45 I HN 0.020 nan 8.210 nan 0.000 0.429 46 D N 1.424 121.746 120.400 -0.129 0.000 2.264 46 D HA -0.123 4.512 4.640 -0.008 0.000 0.208 46 D C 1.261 177.288 176.300 -0.455 0.000 0.966 46 D CA 0.931 54.783 54.000 -0.247 0.000 0.864 46 D CB -0.433 40.283 40.800 -0.140 0.000 0.933 46 D HN 0.452 nan 8.370 nan 0.000 0.499 47 N N 0.055 118.580 118.700 -0.291 0.000 2.313 47 N HA -0.109 4.626 4.740 -0.008 0.000 0.207 47 N C -0.228 175.210 175.510 -0.120 0.000 1.141 47 N CA -0.057 52.864 53.050 -0.215 0.000 0.830 47 N CB -0.610 37.813 38.487 -0.108 0.000 1.008 47 N HN 0.086 nan 8.380 nan 0.000 0.481 48 H N -0.579 118.529 119.070 0.063 0.000 2.776 48 H HA -0.135 4.417 4.556 -0.006 0.000 0.300 48 H C 0.443 175.828 175.328 0.094 0.000 1.161 48 H CA 1.012 57.108 56.048 0.080 0.000 1.147 48 H CB -1.536 28.262 29.762 0.062 0.000 1.366 48 H HN 0.504 nan 8.280 nan 0.000 0.397 49 K N 0.234 120.737 120.400 0.173 0.000 2.228 49 K HA 0.118 4.433 4.320 -0.008 0.000 0.202 49 K C 1.343 178.083 176.600 0.233 0.000 1.051 49 K CA 1.285 57.691 56.287 0.199 0.000 0.960 49 K CB 0.637 33.264 32.500 0.213 0.000 0.743 49 K HN 0.246 nan 8.250 nan 0.000 0.458 50 V N -1.934 118.123 119.914 0.239 0.000 3.160 50 V HA 0.423 4.539 4.120 -0.008 0.000 0.310 50 V C -1.333 174.884 176.094 0.204 0.000 1.181 50 V CA -1.176 61.248 62.300 0.206 0.000 1.047 50 V CB 2.313 34.255 31.823 0.199 0.000 1.068 50 V HN -0.149 nan 8.190 nan 0.000 0.441 51 E N 1.460 121.766 120.200 0.178 0.000 2.175 51 E HA 0.390 4.735 4.350 -0.008 0.000 0.278 51 E C -1.819 174.915 176.600 0.223 0.000 0.969 51 E CA -0.226 56.279 56.400 0.175 0.000 0.796 51 E CB 2.208 31.974 29.700 0.110 0.000 1.104 51 E HN 0.794 nan 8.360 nan 0.000 0.395 52 Y N 2.114 122.485 120.300 0.119 0.000 2.377 52 Y HA 0.304 4.851 4.550 -0.006 0.000 0.339 52 Y C -0.665 175.314 175.900 0.132 0.000 1.011 52 Y CA -0.666 57.515 58.100 0.135 0.000 1.093 52 Y CB 1.394 39.952 38.460 0.164 0.000 1.201 52 Y HN 0.419 nan 8.280 nan 0.000 0.455 53 Q N 6.563 125.997 119.800 -0.610 0.000 2.285 53 Q HA 0.369 4.705 4.340 -0.008 0.000 0.269 53 Q C -2.318 173.312 176.000 -0.616 0.000 1.030 53 Q CA -0.818 54.672 55.803 -0.521 0.000 0.788 53 Q CB 1.574 30.165 28.738 -0.246 0.000 1.266 53 Q HN 0.728 nan 8.270 nan 0.000 0.438 54 F N 4.612 124.227 119.950 -0.558 0.000 2.411 54 F HA 0.528 5.051 4.527 -0.007 0.000 0.352 54 F C -1.407 174.291 175.800 -0.169 0.000 1.123 54 F CA -0.642 57.188 58.000 -0.284 0.000 1.044 54 F CB 1.260 40.263 39.000 0.006 0.000 1.135 54 F HN 0.304 nan 8.300 nan 0.000 0.461 55 V N 6.497 125.960 119.914 -0.752 0.000 2.328 55 V HA 0.250 4.365 4.120 -0.008 0.000 0.278 55 V C -0.252 175.455 176.094 -0.645 0.000 1.021 55 V CA -0.888 61.098 62.300 -0.524 0.000 0.838 55 V CB 1.059 32.605 31.823 -0.461 0.000 0.999 55 V HN 0.696 nan 8.190 nan 0.000 0.447 56 N N 4.072 122.509 118.700 -0.438 0.000 2.420 56 N HA 0.234 4.970 4.740 -0.008 0.000 0.249 56 N C 0.531 176.031 175.510 -0.017 0.000 1.033 56 N CA -0.373 52.510 53.050 -0.279 0.000 0.944 56 N CB 1.644 40.108 38.487 -0.039 0.000 1.113 56 N HN 0.492 nan 8.380 nan 0.000 0.502 57 L N 3.592 124.865 121.223 0.083 0.000 2.376 57 L HA 0.105 4.441 4.340 -0.008 0.000 0.219 57 L C 1.330 178.344 176.870 0.239 0.000 1.133 57 L CA 0.638 55.582 54.840 0.173 0.000 0.816 57 L CB -0.847 41.324 42.059 0.186 0.000 0.933 57 L HN 0.744 nan 8.230 nan 0.000 0.449 58 A N -0.001 122.940 122.820 0.201 0.000 2.415 58 A HA -0.259 4.056 4.320 -0.008 0.000 0.292 58 A C 0.942 178.606 177.584 0.134 0.000 1.452 58 A CA 1.321 53.418 52.037 0.099 0.000 0.750 58 A CB -2.271 16.756 19.000 0.045 0.000 1.099 58 A HN 0.627 nan 8.150 nan 0.000 0.391 59 F N -2.839 117.118 119.950 0.012 0.000 2.682 59 F HA 0.551 5.074 4.527 -0.008 0.000 0.308 59 F C 0.605 176.417 175.800 0.019 0.000 1.093 59 F CA -0.313 57.694 58.000 0.012 0.000 1.244 59 F CB 0.292 39.300 39.000 0.014 0.000 1.052 59 F HN 0.112 nan 8.300 nan 0.000 0.573 60 L N 2.078 122.967 121.223 -0.557 0.000 2.912 60 L HA 0.667 5.003 4.340 -0.008 0.000 0.240 60 L C 0.382 177.145 176.870 -0.178 0.000 1.262 60 L CA 0.041 54.629 54.840 -0.421 0.000 1.058 60 L CB -0.070 41.666 42.059 -0.538 0.000 1.383 60 L HN 0.493 nan 8.230 nan 0.000 0.512 61 G N 0.299 109.033 108.800 -0.110 0.000 2.335 61 G HA2 -0.104 3.852 3.960 -0.008 0.000 0.592 61 G HA3 -0.104 3.852 3.960 -0.008 0.000 0.592 61 G C 0.196 175.052 174.900 -0.073 0.000 1.442 61 G CA -0.343 44.712 45.100 -0.074 0.000 0.976 61 G HN 0.235 nan 8.290 nan 0.000 0.652 62 K N -0.728 119.639 120.400 -0.055 0.000 2.360 62 K HA -0.070 4.246 4.320 -0.008 0.000 0.201 62 K C 1.334 177.883 176.600 -0.084 0.000 1.046 62 K CA 1.957 58.212 56.287 -0.053 0.000 0.945 62 K CB 0.008 32.490 32.500 -0.030 0.000 0.750 62 K HN 0.519 nan 8.250 nan 0.000 0.464 63 D N 0.733 121.061 120.400 -0.119 0.000 2.348 63 D HA -0.011 4.624 4.640 -0.008 0.000 0.211 63 D C 1.294 177.467 176.300 -0.212 0.000 0.998 63 D CA 0.206 54.104 54.000 -0.170 0.000 0.873 63 D CB 0.125 40.791 40.800 -0.224 0.000 0.925 63 D HN 0.080 nan 8.370 nan 0.000 0.524 64 S N 0.575 116.167 115.700 -0.180 0.000 2.359 64 S HA -0.123 4.342 4.470 -0.008 0.000 0.224 64 S C 1.799 176.347 174.600 -0.086 0.000 1.035 64 S CA 0.577 58.689 58.200 -0.148 0.000 1.018 64 S CB -0.263 62.866 63.200 -0.119 0.000 0.876 64 S HN 0.224 nan 8.310 nan 0.000 0.448 65 I N 1.461 121.977 120.570 -0.090 0.000 2.394 65 I HA -0.088 4.077 4.170 -0.008 0.000 0.251 65 I C 1.888 177.930 176.117 -0.125 0.000 1.136 65 I CA 0.950 62.191 61.300 -0.099 0.000 1.425 65 I CB -0.250 37.663 38.000 -0.146 0.000 1.079 65 I HN 0.067 nan 8.210 nan 0.000 0.425 66 V N 0.635 120.473 119.914 -0.127 0.000 2.358 66 V HA -0.154 3.961 4.120 -0.008 0.000 0.246 66 V C 2.574 178.614 176.094 -0.089 0.000 1.047 66 V CA 1.848 64.099 62.300 -0.080 0.000 1.035 66 V CB -1.732 30.063 31.823 -0.047 0.000 0.658 66 V HN 0.549 nan 8.190 nan 0.000 0.452 67 G N -1.034 107.677 108.800 -0.149 0.000 2.422 67 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.218 67 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.218 67 G C 1.922 176.815 174.900 -0.011 0.000 1.146 67 G CA 1.260 46.246 45.100 -0.191 0.000 0.769 67 G HN 0.483 nan 8.290 nan 0.000 0.547 68 S N 0.080 115.843 115.700 0.105 0.000 2.368 68 S HA -0.082 4.383 4.470 -0.008 0.000 0.225 68 S C 2.511 177.248 174.600 0.228 0.000 1.030 68 S CA 1.342 59.690 58.200 0.248 0.000 0.999 68 S CB -0.192 63.129 63.200 0.202 0.000 0.844 68 S HN 0.457 nan 8.310 nan 0.000 0.459 69 R N 0.753 121.309 120.500 0.092 0.000 2.073 69 R HA -0.011 4.324 4.340 -0.008 0.000 0.234 69 R C 2.687 179.040 176.300 0.089 0.000 1.134 69 R CA 1.426 57.597 56.100 0.118 0.000 0.952 69 R CB -0.672 29.683 30.300 0.092 0.000 0.850 69 R HN 0.478 nan 8.270 nan 0.000 0.433 70 A N 0.374 123.073 122.820 -0.201 0.000 1.908 70 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 70 A C 2.209 179.634 177.584 -0.264 0.000 1.181 70 A CA 1.943 53.647 52.037 -0.554 0.000 0.627 70 A CB -0.728 17.684 19.000 -0.980 0.000 0.818 70 A HN 0.337 nan 8.150 nan 0.000 0.445 71 S N -1.331 114.356 115.700 -0.021 0.000 2.356 71 S HA -0.222 4.243 4.470 -0.008 0.000 0.223 71 S C 2.039 176.697 174.600 0.097 0.000 1.032 71 S CA 1.487 59.792 58.200 0.174 0.000 1.005 71 S CB -0.607 62.882 63.200 0.482 0.000 0.867 71 S HN 0.711 nan 8.310 nan 0.000 0.449 72 H N 0.664 119.799 119.070 0.110 0.000 2.423 72 H HA 0.090 4.642 4.556 -0.007 0.000 0.297 72 H C 2.405 177.687 175.328 -0.077 0.000 1.075 72 H CA 1.220 57.267 56.048 -0.001 0.000 1.342 72 H CB -0.543 29.223 29.762 0.006 0.000 1.395 72 H HN 0.541 nan 8.280 nan 0.000 0.530 73 A N 0.540 123.406 122.820 0.076 0.000 1.898 73 A HA -0.100 4.216 4.320 -0.008 0.000 0.216 73 A C 2.812 180.403 177.584 0.011 0.000 1.181 73 A CA 1.388 53.468 52.037 0.073 0.000 0.620 73 A CB -0.802 18.329 19.000 0.218 0.000 0.819 73 A HN 0.195 nan 8.150 nan 0.000 0.442 74 V N -0.082 119.772 119.914 -0.100 0.000 2.295 74 V HA -0.247 3.868 4.120 -0.008 0.000 0.246 74 V C 2.517 178.601 176.094 -0.016 0.000 1.049 74 V CA 2.014 64.239 62.300 -0.125 0.000 1.024 74 V CB -0.854 30.692 31.823 -0.462 0.000 0.648 74 V HN 0.617 nan 8.190 nan 0.000 0.447 75 L N 0.753 121.929 121.223 -0.079 0.000 2.012 75 L HA -0.214 4.122 4.340 -0.008 0.000 0.210 75 L C 2.399 179.145 176.870 -0.208 0.000 1.073 75 L CA 2.716 57.376 54.840 -0.301 0.000 0.748 75 L CB -0.636 40.951 42.059 -0.787 0.000 0.891 75 L HN 0.520 nan 8.230 nan 0.000 0.431 76 M N -3.413 116.038 119.600 -0.247 0.000 2.319 76 M HA -0.085 4.391 4.480 -0.008 0.000 0.265 76 M C 1.463 177.571 176.300 -0.319 0.000 1.068 76 M CA 1.620 56.717 55.300 -0.338 0.000 1.118 76 M CB -0.613 31.674 32.600 -0.520 0.000 1.395 76 M HN 0.143 nan 8.290 nan 0.000 0.435 77 Y N 0.756 121.056 120.300 -0.001 0.000 2.481 77 Y HA 0.548 5.094 4.550 -0.008 0.000 0.258 77 Y C 1.179 177.088 175.900 0.015 0.000 1.103 77 Y CA -0.262 57.844 58.100 0.009 0.000 1.287 77 Y CB 0.472 38.939 38.460 0.012 0.000 1.108 77 Y HN 0.331 nan 8.280 nan 0.000 0.529 78 A N 0.525 123.431 122.820 0.143 0.000 3.453 78 A HA 0.360 4.675 4.320 -0.008 0.000 0.262 78 A C -1.925 175.729 177.584 0.115 0.000 1.026 78 A CA -0.876 51.230 52.037 0.116 0.000 0.938 78 A CB 0.083 19.143 19.000 0.101 0.000 1.246 78 A HN -0.044 nan 8.150 nan 0.000 0.546 79 P HA -0.244 nan 4.420 nan 0.000 0.216 79 P C 0.958 178.366 177.300 0.179 0.000 1.150 79 P CA 1.412 64.579 63.100 0.113 0.000 0.843 79 P CB 0.159 31.899 31.700 0.066 0.000 0.787 80 K N -0.484 120.003 120.400 0.145 0.000 2.504 80 K HA 0.065 4.381 4.320 -0.008 0.000 0.195 80 K C 1.628 178.311 176.600 0.139 0.000 1.036 80 K CA 0.708 57.079 56.287 0.140 0.000 0.984 80 K CB -0.127 32.440 32.500 0.112 0.000 0.788 80 K HN 0.118 nan 8.250 nan 0.000 0.488 81 S N -0.093 115.702 115.700 0.159 0.000 2.540 81 S HA 0.065 4.530 4.470 -0.008 0.000 0.222 81 S C 0.994 175.718 174.600 0.206 0.000 1.008 81 S CA -0.514 57.774 58.200 0.148 0.000 0.939 81 S CB -0.019 63.252 63.200 0.119 0.000 0.865 81 S HN 0.252 nan 8.310 nan 0.000 0.499 82 F N 3.277 123.285 119.950 0.097 0.000 2.095 82 F HA -0.087 4.436 4.527 -0.007 0.000 0.298 82 F C 1.607 177.516 175.800 0.181 0.000 1.104 82 F CA 1.479 59.559 58.000 0.134 0.000 1.232 82 F CB -0.483 38.586 39.000 0.116 0.000 0.987 82 F HN 0.117 nan 8.300 nan 0.000 0.475 83 L N -0.258 120.964 121.223 -0.002 0.000 2.131 83 L HA -0.215 4.120 4.340 -0.008 0.000 0.210 83 L C 2.125 178.927 176.870 -0.114 0.000 1.092 83 L CA 1.353 56.109 54.840 -0.141 0.000 0.759 83 L CB -0.832 41.202 42.059 -0.041 0.000 0.903 83 L HN 0.119 nan 8.230 nan 0.000 0.435 84 D N -0.291 120.096 120.400 -0.023 0.000 2.117 84 D HA -0.192 4.444 4.640 -0.008 0.000 0.198 84 D C 1.915 178.201 176.300 -0.023 0.000 0.982 84 D CA 1.063 55.054 54.000 -0.015 0.000 0.828 84 D CB -0.152 40.662 40.800 0.024 0.000 0.967 84 D HN 0.185 nan 8.370 nan 0.000 0.464 85 F N 1.725 121.594 119.950 -0.135 0.000 2.095 85 F HA -0.205 4.317 4.527 -0.008 0.000 0.298 85 F C 2.514 178.181 175.800 -0.221 0.000 1.104 85 F CA 1.642 59.553 58.000 -0.148 0.000 1.232 85 F CB -0.265 38.657 39.000 -0.130 0.000 0.987 85 F HN -0.115 nan 8.300 nan 0.000 0.475 86 Q N 0.437 120.058 119.800 -0.298 0.000 2.050 86 Q HA -0.281 4.055 4.340 -0.008 0.000 0.202 86 Q C 2.432 178.364 176.000 -0.113 0.000 0.980 86 Q CA 2.227 57.846 55.803 -0.307 0.000 0.840 86 Q CB -0.311 28.193 28.738 -0.391 0.000 0.898 86 Q HN 0.485 nan 8.270 nan 0.000 0.424 87 K N -0.065 120.292 120.400 -0.073 0.000 2.032 87 K HA -0.233 4.083 4.320 -0.008 0.000 0.209 87 K C 2.077 178.672 176.600 -0.009 0.000 1.048 87 K CA 1.886 58.179 56.287 0.010 0.000 0.927 87 K CB -0.038 32.439 32.500 -0.039 0.000 0.712 87 K HN 0.290 nan 8.250 nan 0.000 0.441 88 Q N 0.176 119.917 119.800 -0.098 0.000 2.170 88 Q HA -0.156 4.180 4.340 -0.008 0.000 0.203 88 Q C 2.086 178.059 176.000 -0.045 0.000 0.976 88 Q CA 1.102 56.852 55.803 -0.089 0.000 0.858 88 Q CB -0.039 28.613 28.738 -0.143 0.000 0.907 88 Q HN 0.254 nan 8.270 nan 0.000 0.433 89 L N -0.501 120.554 121.223 -0.281 0.000 2.044 89 L HA -0.058 4.278 4.340 -0.008 0.000 0.205 89 L C 1.761 178.544 176.870 -0.145 0.000 1.075 89 L CA 1.567 56.145 54.840 -0.436 0.000 0.747 89 L CB -0.464 40.934 42.059 -1.101 0.000 0.903 89 L HN 0.124 nan 8.230 nan 0.000 0.435 90 F N -0.269 119.663 119.950 -0.030 0.000 2.161 90 F HA -0.232 4.290 4.527 -0.008 0.000 0.300 90 F C 2.438 178.233 175.800 -0.007 0.000 1.089 90 F CA 1.034 59.080 58.000 0.075 0.000 1.282 90 F CB -0.448 38.591 39.000 0.065 0.000 1.010 90 F HN 0.213 nan 8.300 nan 0.000 0.485 91 A N -0.350 122.560 122.820 0.149 0.000 2.070 91 A HA -0.017 4.298 4.320 -0.008 0.000 0.220 91 A C 2.074 179.646 177.584 -0.020 0.000 1.159 91 A CA 1.477 53.542 52.037 0.048 0.000 0.656 91 A CB -0.882 18.130 19.000 0.020 0.000 0.800 91 A HN 0.289 nan 8.150 nan 0.000 0.453 92 A N -1.128 121.673 122.820 -0.032 0.000 2.308 92 A HA 0.243 4.559 4.320 -0.008 0.000 0.217 92 A C 0.976 178.228 177.584 -0.553 0.000 1.216 92 A CA 0.011 51.966 52.037 -0.137 0.000 0.864 92 A CB -0.348 18.689 19.000 0.062 0.000 0.902 92 A HN 0.603 nan 8.150 nan 0.000 0.499 93 Q N 0.799 120.257 119.800 -0.571 0.000 2.304 93 Q HA 0.020 4.356 4.340 -0.008 0.000 0.315 93 Q C -0.125 175.274 176.000 -1.001 0.000 1.075 93 Q CA 0.634 55.828 55.803 -1.015 0.000 0.988 93 Q CB 0.358 28.970 28.738 -0.210 0.000 1.146 93 Q HN 0.514 nan 8.270 nan 0.000 0.383 94 Q N 2.334 121.194 119.800 -1.568 0.000 2.823 94 Q HA 0.208 4.543 4.340 -0.008 0.000 0.230 94 Q C -1.072 174.666 176.000 -0.436 0.000 1.026 94 Q CA -0.691 54.613 55.803 -0.833 0.000 0.940 94 Q CB 0.476 28.767 28.738 -0.746 0.000 1.382 94 Q HN 0.759 nan 8.270 nan 0.000 0.502 95 D N 1.249 121.535 120.400 -0.191 0.000 2.488 95 D HA -0.084 4.551 4.640 -0.008 0.000 0.238 95 D C 1.105 177.450 176.300 0.074 0.000 1.138 95 D CA 0.289 54.263 54.000 -0.042 0.000 0.873 95 D CB 0.746 41.540 40.800 -0.010 0.000 1.183 95 D HN 0.370 nan 8.370 nan 0.000 0.458 96 E N 2.803 123.057 120.200 0.091 0.000 2.409 96 E HA -0.213 4.132 4.350 -0.008 0.000 0.198 96 E C 0.401 177.065 176.600 0.105 0.000 1.024 96 E CA 0.564 57.051 56.400 0.145 0.000 0.861 96 E CB -0.129 29.610 29.700 0.066 0.000 0.788 96 E HN 0.441 nan 8.360 nan 0.000 0.521 97 N N 0.960 119.708 118.700 0.080 0.000 2.412 97 N HA 0.038 4.773 4.740 -0.008 0.000 0.184 97 N C -0.055 175.502 175.510 0.077 0.000 1.101 97 N CA 0.345 53.430 53.050 0.058 0.000 0.881 97 N CB 0.365 38.874 38.487 0.037 0.000 0.969 97 N HN 0.226 nan 8.380 nan 0.000 0.459 98 K N 1.007 121.489 120.400 0.135 0.000 2.110 98 K HA 0.220 4.535 4.320 -0.008 0.000 0.263 98 K C -0.085 176.629 176.600 0.189 0.000 0.975 98 K CA -0.269 56.113 56.287 0.159 0.000 0.895 98 K CB 1.197 33.809 32.500 0.188 0.000 1.060 98 K HN 0.021 nan 8.250 nan 0.000 0.448 99 E N 3.469 123.727 120.200 0.096 0.000 2.122 99 E HA -0.004 4.341 4.350 -0.008 0.000 0.288 99 E C 0.461 177.067 176.600 0.011 0.000 1.260 99 E CA -0.249 56.148 56.400 -0.005 0.000 1.344 99 E CB 0.010 29.698 29.700 -0.020 0.000 1.337 99 E HN 0.679 nan 8.360 nan 0.000 0.484 100 W N 1.099 122.380 121.300 -0.033 0.000 2.595 100 W HA -0.005 4.650 4.660 -0.008 0.000 0.257 100 W C 0.001 176.481 176.519 -0.064 0.000 1.267 100 W CA -0.100 57.220 57.345 -0.042 0.000 1.300 100 W CB -0.276 29.157 29.460 -0.046 0.000 1.120 100 W HN 0.131 nan 8.180 nan 0.000 0.618 101 L N 3.974 124.781 121.223 -0.694 0.000 2.437 101 L HA 0.091 4.427 4.340 -0.008 0.000 0.243 101 L C 1.100 177.805 176.870 -0.276 0.000 1.346 101 L CA 0.104 54.547 54.840 -0.661 0.000 1.233 101 L CB -0.813 40.739 42.059 -0.844 0.000 1.436 101 L HN -0.129 nan 8.230 nan 0.000 0.416 102 T N -3.951 110.531 114.554 -0.120 0.000 2.849 102 T HA 0.195 4.540 4.350 -0.008 0.000 0.284 102 T C 1.129 175.842 174.700 0.022 0.000 1.004 102 T CA -0.745 61.339 62.100 -0.025 0.000 1.021 102 T CB 1.528 70.409 68.868 0.023 0.000 1.013 102 T HN 0.287 nan 8.240 nan 0.000 0.527 103 K N 0.127 120.576 120.400 0.082 0.000 2.211 103 K HA -0.103 4.212 4.320 -0.008 0.000 0.203 103 K C 2.249 178.937 176.600 0.148 0.000 1.050 103 K CA 1.200 57.593 56.287 0.176 0.000 0.945 103 K CB -0.061 32.528 32.500 0.148 0.000 0.732 103 K HN 0.805 nan 8.250 nan 0.000 0.451 104 E N 1.421 121.679 120.200 0.096 0.000 2.031 104 E HA -0.199 4.146 4.350 -0.008 0.000 0.193 104 E C 2.084 178.747 176.600 0.104 0.000 0.994 104 E CA 0.863 57.318 56.400 0.092 0.000 0.800 104 E CB -0.004 29.739 29.700 0.073 0.000 0.752 104 E HN 0.247 nan 8.360 nan 0.000 0.447 105 L N 0.675 121.952 121.223 0.090 0.000 2.056 105 L HA -0.155 4.180 4.340 -0.008 0.000 0.207 105 L C 2.391 179.318 176.870 0.095 0.000 1.078 105 L CA 0.972 55.876 54.840 0.107 0.000 0.749 105 L CB -0.114 41.991 42.059 0.076 0.000 0.901 105 L HN 0.217 nan 8.230 nan 0.000 0.433 106 L N -0.334 120.901 121.223 0.021 0.000 2.046 106 L HA -0.224 4.112 4.340 -0.008 0.000 0.208 106 L C 2.238 179.192 176.870 0.140 0.000 1.077 106 L CA 1.253 56.094 54.840 0.003 0.000 0.747 106 L CB -0.779 41.207 42.059 -0.122 0.000 0.896 106 L HN 0.287 nan 8.230 nan 0.000 0.432 107 D N 0.045 120.553 120.400 0.180 0.000 2.117 107 D HA -0.211 4.424 4.640 -0.008 0.000 0.197 107 D C 2.082 178.475 176.300 0.155 0.000 0.987 107 D CA 1.136 55.249 54.000 0.189 0.000 0.829 107 D CB -0.075 40.828 40.800 0.172 0.000 0.961 107 D HN 0.222 nan 8.370 nan 0.000 0.460 108 K N -0.015 120.479 120.400 0.156 0.000 2.063 108 K HA -0.172 4.143 4.320 -0.008 0.000 0.208 108 K C 2.023 178.691 176.600 0.113 0.000 1.048 108 K CA 1.218 57.580 56.287 0.126 0.000 0.928 108 K CB -0.038 32.546 32.500 0.141 0.000 0.713 108 K HN 0.322 nan 8.250 nan 0.000 0.442 109 H N -0.067 119.030 119.070 0.045 0.000 2.389 109 H HA -0.053 4.499 4.556 -0.007 0.000 0.299 109 H C 2.233 177.660 175.328 0.165 0.000 1.081 109 H CA 1.544 57.621 56.048 0.048 0.000 1.345 109 H CB 0.093 29.830 29.762 -0.042 0.000 1.393 109 H HN 0.228 nan 8.280 nan 0.000 0.520 110 I N 0.986 121.737 120.570 0.302 0.000 2.226 110 I HA -0.250 3.915 4.170 -0.008 0.000 0.245 110 I C 2.227 178.380 176.117 0.059 0.000 1.100 110 I CA 1.276 62.673 61.300 0.161 0.000 1.374 110 I CB -0.115 37.934 38.000 0.082 0.000 1.057 110 I HN 0.137 nan 8.210 nan 0.000 0.413 111 K N 0.436 120.860 120.400 0.040 0.000 2.211 111 K HA -0.163 4.153 4.320 -0.008 0.000 0.203 111 K C 1.991 178.479 176.600 -0.186 0.000 1.050 111 K CA 0.939 57.218 56.287 -0.015 0.000 0.945 111 K CB -0.122 32.394 32.500 0.026 0.000 0.732 111 K HN 0.412 nan 8.250 nan 0.000 0.451 112 Q N 0.542 120.209 119.800 -0.222 0.000 2.437 112 Q HA -0.035 4.300 4.340 -0.008 0.000 0.210 112 Q C 1.712 177.366 176.000 -0.576 0.000 0.972 112 Q CA 0.619 56.152 55.803 -0.450 0.000 0.903 112 Q CB 0.029 28.589 28.738 -0.297 0.000 0.967 112 Q HN 0.341 nan 8.270 nan 0.000 0.486 113 L N -0.538 120.517 121.223 -0.279 0.000 2.313 113 L HA -0.056 4.279 4.340 -0.008 0.000 0.214 113 L C -0.072 176.752 176.870 -0.076 0.000 1.119 113 L CA 0.136 54.904 54.840 -0.120 0.000 0.809 113 L CB -0.309 41.761 42.059 0.019 0.000 0.933 113 L HN 0.374 nan 8.230 nan 0.000 0.449 114 H N -0.322 118.772 119.070 0.039 0.000 2.756 114 H HA -0.115 4.436 4.556 -0.008 0.000 0.315 114 H C 0.126 175.473 175.328 0.031 0.000 1.210 114 H CA 0.352 56.417 56.048 0.029 0.000 1.150 114 H CB -2.135 27.639 29.762 0.020 0.000 1.463 114 H HN 0.253 nan 8.280 nan 0.000 0.427 115 L N 0.568 121.858 121.223 0.112 0.000 2.490 115 L HA 0.179 4.515 4.340 -0.008 0.000 0.245 115 L C 1.529 178.443 176.870 0.073 0.000 1.185 115 L CA -0.502 54.388 54.840 0.082 0.000 0.813 115 L CB 0.459 42.554 42.059 0.060 0.000 1.233 115 L HN 0.268 nan 8.230 nan 0.000 0.489 116 D N 0.070 120.501 120.400 0.053 0.000 2.382 116 D HA -0.049 4.586 4.640 -0.008 0.000 0.240 116 D C 0.550 176.870 176.300 0.033 0.000 1.146 116 D CA -0.431 53.593 54.000 0.040 0.000 0.897 116 D CB 1.417 42.234 40.800 0.028 0.000 1.197 116 D HN 0.378 nan 8.370 nan 0.000 0.432 117 K N 0.977 121.394 120.400 0.029 0.000 2.034 117 K HA -0.249 4.067 4.320 -0.008 0.000 0.214 117 K C 1.763 178.368 176.600 0.008 0.000 1.051 117 K CA 1.738 58.038 56.287 0.023 0.000 0.931 117 K CB -0.130 32.381 32.500 0.018 0.000 0.715 117 K HN 0.399 nan 8.250 nan 0.000 0.446 118 E N -0.391 119.808 120.200 -0.003 0.000 2.153 118 E HA -0.120 4.226 4.350 -0.008 0.000 0.194 118 E C 2.088 178.662 176.600 -0.042 0.000 0.988 118 E CA 1.521 57.908 56.400 -0.022 0.000 0.811 118 E CB -0.444 29.242 29.700 -0.024 0.000 0.746 118 E HN 0.422 nan 8.360 nan 0.000 0.466 119 T N 1.118 115.655 114.554 -0.027 0.000 2.777 119 T HA -0.151 4.194 4.350 -0.008 0.000 0.266 119 T C 1.841 176.523 174.700 -0.030 0.000 1.040 119 T CA 1.429 63.505 62.100 -0.039 0.000 1.141 119 T CB -0.077 68.795 68.868 0.006 0.000 0.868 119 T HN 0.313 nan 8.240 nan 0.000 0.444 120 E N 1.166 121.367 120.200 0.002 0.000 2.058 120 E HA -0.218 4.127 4.350 -0.008 0.000 0.194 120 E C 2.003 178.613 176.600 0.016 0.000 0.997 120 E CA 1.284 57.696 56.400 0.020 0.000 0.801 120 E CB -0.058 29.662 29.700 0.034 0.000 0.746 120 E HN 0.303 nan 8.360 nan 0.000 0.450 121 N N 0.849 119.548 118.700 -0.002 0.000 2.166 121 N HA -0.180 4.555 4.740 -0.008 0.000 0.186 121 N C 1.663 177.152 175.510 -0.035 0.000 1.019 121 N CA 1.165 54.211 53.050 -0.008 0.000 0.856 121 N CB -0.327 38.150 38.487 -0.017 0.000 0.993 121 N HN 0.226 nan 8.380 nan 0.000 0.426 122 K N 0.937 121.280 120.400 -0.094 0.000 2.057 122 K HA -0.015 4.300 4.320 -0.008 0.000 0.207 122 K C 1.991 178.498 176.600 -0.155 0.000 1.049 122 K CA 0.852 57.017 56.287 -0.203 0.000 0.931 122 K CB -0.078 32.191 32.500 -0.386 0.000 0.714 122 K HN 0.075 nan 8.250 nan 0.000 0.440 123 I N 0.906 121.450 120.570 -0.042 0.000 2.202 123 I HA -0.272 3.894 4.170 -0.008 0.000 0.242 123 I C 2.243 178.509 176.117 0.250 0.000 1.091 123 I CA 1.102 62.498 61.300 0.161 0.000 1.368 123 I CB -0.177 37.904 38.000 0.134 0.000 1.058 123 I HN 0.181 nan 8.210 nan 0.000 0.410 124 I N 0.584 121.270 120.570 0.192 0.000 2.226 124 I HA -0.304 3.861 4.170 -0.008 0.000 0.245 124 I C 2.657 178.793 176.117 0.033 0.000 1.100 124 I CA 1.284 62.725 61.300 0.235 0.000 1.374 124 I CB -0.453 37.632 38.000 0.143 0.000 1.057 124 I HN 0.227 nan 8.210 nan 0.000 0.413 125 K N 0.809 121.217 120.400 0.013 0.000 2.103 125 K HA -0.216 4.099 4.320 -0.008 0.000 0.204 125 K C 1.722 178.324 176.600 0.003 0.000 1.052 125 K CA 1.472 57.738 56.287 -0.034 0.000 0.945 125 K CB -0.328 32.154 32.500 -0.030 0.000 0.722 125 K HN 0.300 nan 8.250 nan 0.000 0.443 126 D N 0.168 120.628 120.400 0.101 0.000 2.097 126 D HA -0.201 4.434 4.640 -0.008 0.000 0.195 126 D C 1.879 178.332 176.300 0.255 0.000 0.989 126 D CA 1.218 55.338 54.000 0.200 0.000 0.827 126 D CB -0.080 40.945 40.800 0.376 0.000 0.966 126 D HN 0.362 nan 8.370 nan 0.000 0.456 127 Y N 0.571 120.981 120.300 0.184 0.000 2.571 127 Y HA 0.103 4.649 4.550 -0.007 0.000 0.294 127 Y C 1.610 177.657 175.900 0.246 0.000 1.141 127 Y CA 0.737 58.951 58.100 0.191 0.000 1.308 127 Y CB -0.094 38.433 38.460 0.111 0.000 1.002 127 Y HN -0.181 nan 8.280 nan 0.000 0.551 128 K N 0.186 120.434 120.400 -0.253 0.000 2.358 128 K HA 0.179 4.494 4.320 -0.008 0.000 0.197 128 K C -0.128 176.522 176.600 0.084 0.000 1.025 128 K CA 0.232 56.412 56.287 -0.177 0.000 1.104 128 K CB 0.481 32.749 32.500 -0.387 0.000 0.855 128 K HN 0.087 nan 8.250 nan 0.000 0.531 129 T N 2.337 116.949 114.554 0.097 0.000 2.733 129 T HA 0.116 4.461 4.350 -0.008 0.000 0.294 129 T C -0.297 174.233 174.700 -0.284 0.000 0.956 129 T CA -0.473 61.597 62.100 -0.050 0.000 0.987 129 T CB 1.204 70.049 68.868 -0.039 0.000 0.920 129 T HN 0.056 nan 8.240 nan 0.000 0.470 130 K N 3.157 123.108 120.400 -0.747 0.000 2.524 130 K HA -0.065 4.250 4.320 -0.008 0.000 0.279 130 K C 0.176 176.175 176.600 -1.003 0.000 0.993 130 K CA 0.379 55.700 56.287 -1.609 0.000 1.030 130 K CB 0.111 31.979 32.500 -1.053 0.000 0.891 130 K HN 0.591 nan 8.250 nan 0.000 0.488 131 D N 1.325 120.971 120.400 -1.257 0.000 3.012 131 D HA -0.182 4.454 4.640 -0.008 0.000 0.222 131 D C -0.291 175.927 176.300 -0.136 0.000 1.167 131 D CA 1.479 55.212 54.000 -0.445 0.000 0.854 131 D CB -1.448 39.168 40.800 -0.306 0.000 1.107 131 D HN 0.671 nan 8.370 nan 0.000 0.421 132 S N -0.727 114.958 115.700 -0.024 0.000 2.641 132 S HA 0.285 4.750 4.470 -0.008 0.000 0.261 132 S C 1.432 176.114 174.600 0.136 0.000 1.257 132 S CA -0.433 57.816 58.200 0.081 0.000 0.983 132 S CB 1.779 65.071 63.200 0.154 0.000 0.990 132 S HN 0.110 nan 8.310 nan 0.000 0.572 133 K N 0.641 121.106 120.400 0.108 0.000 2.097 133 K HA -0.097 4.218 4.320 -0.008 0.000 0.206 133 K C 2.561 179.198 176.600 0.063 0.000 1.049 133 K CA 1.558 57.882 56.287 0.061 0.000 0.933 133 K CB -0.440 32.068 32.500 0.014 0.000 0.717 133 K HN 0.784 nan 8.250 nan 0.000 0.442 134 S N 0.374 116.147 115.700 0.123 0.000 2.428 134 S HA -0.141 4.324 4.470 -0.008 0.000 0.230 134 S C 1.736 176.429 174.600 0.155 0.000 1.014 134 S CA 0.142 58.418 58.200 0.127 0.000 0.957 134 S CB -0.465 62.858 63.200 0.204 0.000 0.784 134 S HN 0.458 nan 8.310 nan 0.000 0.499 135 W N 2.782 124.102 121.300 0.033 0.000 2.379 135 W HA 0.023 4.679 4.660 -0.007 0.000 0.307 135 W C 1.798 178.304 176.519 -0.022 0.000 1.200 135 W CA 1.371 58.732 57.345 0.027 0.000 1.297 135 W CB -0.339 29.138 29.460 0.028 0.000 1.140 135 W HN 0.352 nan 8.180 nan 0.000 0.507 136 K N 0.066 120.632 120.400 0.277 0.000 2.097 136 K HA -0.109 4.206 4.320 -0.008 0.000 0.205 136 K C 2.303 178.883 176.600 -0.033 0.000 1.050 136 K CA 1.465 57.831 56.287 0.132 0.000 0.938 136 K CB -0.504 32.043 32.500 0.080 0.000 0.718 136 K HN 0.036 nan 8.250 nan 0.000 0.442 137 A N 1.681 124.418 122.820 -0.138 0.000 1.902 137 A HA -0.152 4.164 4.320 -0.008 0.000 0.217 137 A C 2.395 179.675 177.584 -0.507 0.000 1.181 137 A CA 1.930 53.728 52.037 -0.399 0.000 0.623 137 A CB -0.729 17.902 19.000 -0.614 0.000 0.818 137 A HN 0.334 nan 8.150 nan 0.000 0.443 138 A N -0.524 122.091 122.820 -0.342 0.000 1.902 138 A HA -0.153 4.163 4.320 -0.008 0.000 0.217 138 A C 1.966 179.484 177.584 -0.111 0.000 1.181 138 A CA 1.743 53.689 52.037 -0.151 0.000 0.623 138 A CB -0.415 18.533 19.000 -0.086 0.000 0.818 138 A HN 0.464 nan 8.150 nan 0.000 0.443 139 E N -0.129 120.008 120.200 -0.106 0.000 2.047 139 E HA -0.183 4.162 4.350 -0.008 0.000 0.191 139 E C 1.976 178.549 176.600 -0.044 0.000 0.987 139 E CA 1.338 57.707 56.400 -0.052 0.000 0.799 139 E CB -0.369 29.337 29.700 0.010 0.000 0.752 139 E HN 0.717 nan 8.360 nan 0.000 0.449 140 K N 0.831 121.191 120.400 -0.066 0.000 2.103 140 K HA -0.190 4.125 4.320 -0.008 0.000 0.207 140 K C 1.555 178.121 176.600 -0.055 0.000 1.048 140 K CA 1.523 57.772 56.287 -0.062 0.000 0.930 140 K CB 0.021 32.471 32.500 -0.084 0.000 0.716 140 K HN -0.084 nan 8.250 nan 0.000 0.444 141 D N 0.761 121.123 120.400 -0.063 0.000 2.158 141 D HA -0.154 4.482 4.640 -0.008 0.000 0.197 141 D C 1.639 177.939 176.300 0.001 0.000 0.995 141 D CA 1.309 55.298 54.000 -0.018 0.000 0.846 141 D CB 0.082 40.900 40.800 0.031 0.000 0.941 141 D HN 0.297 nan 8.370 nan 0.000 0.456 142 K N 0.245 120.642 120.400 -0.005 0.000 2.097 142 K HA -0.106 4.210 4.320 -0.008 0.000 0.205 142 K C 2.055 178.642 176.600 -0.022 0.000 1.050 142 K CA 0.761 57.047 56.287 -0.001 0.000 0.938 142 K CB 0.021 32.522 32.500 0.002 0.000 0.718 142 K HN 0.047 nan 8.250 nan 0.000 0.442 143 K N 1.492 121.875 120.400 -0.028 0.000 2.097 143 K HA -0.081 4.234 4.320 -0.008 0.000 0.205 143 K C 2.021 178.588 176.600 -0.054 0.000 1.050 143 K CA 0.957 57.218 56.287 -0.043 0.000 0.938 143 K CB -0.000 32.477 32.500 -0.038 0.000 0.718 143 K HN 0.041 nan 8.250 nan 0.000 0.442 144 I N 1.100 121.652 120.570 -0.030 0.000 2.179 144 I HA -0.273 3.892 4.170 -0.008 0.000 0.242 144 I C 2.496 178.614 176.117 0.002 0.000 1.088 144 I CA 1.314 62.608 61.300 -0.010 0.000 1.357 144 I CB -0.402 37.609 38.000 0.019 0.000 1.051 144 I HN 0.251 nan 8.210 nan 0.000 0.409 145 A N 0.531 123.371 122.820 0.034 0.000 1.933 145 A HA -0.260 4.055 4.320 -0.008 0.000 0.218 145 A C 2.394 179.862 177.584 -0.192 0.000 1.175 145 A CA 1.924 53.923 52.037 -0.063 0.000 0.628 145 A CB -0.499 18.487 19.000 -0.023 0.000 0.814 145 A HN 0.379 nan 8.150 nan 0.000 0.444 146 K N -0.489 119.820 120.400 -0.152 0.000 2.007 146 K HA -0.172 4.143 4.320 -0.008 0.000 0.206 146 K C 1.254 177.657 176.600 -0.328 0.000 1.047 146 K CA 1.607 57.779 56.287 -0.191 0.000 0.937 146 K CB -0.223 32.202 32.500 -0.125 0.000 0.718 146 K HN 0.308 nan 8.250 nan 0.000 0.438 147 D N 0.726 120.956 120.400 -0.284 0.000 2.218 147 D HA -0.125 4.510 4.640 -0.008 0.000 0.204 147 D C 1.165 177.153 176.300 -0.520 0.000 0.976 147 D CA 0.853 54.634 54.000 -0.365 0.000 0.853 147 D CB -0.199 40.488 40.800 -0.189 0.000 0.939 147 D HN 0.243 nan 8.370 nan 0.000 0.481 148 N N 0.471 118.946 118.700 -0.375 0.000 2.383 148 N HA -0.066 4.670 4.740 -0.008 0.000 0.192 148 N C -0.416 174.926 175.510 -0.280 0.000 1.141 148 N CA 0.168 53.037 53.050 -0.302 0.000 0.851 148 N CB 0.134 38.479 38.487 -0.237 0.000 0.976 148 N HN 0.321 nan 8.380 nan 0.000 0.465 149 H N -0.094 118.869 119.070 -0.179 0.000 2.692 149 H HA -0.148 4.404 4.556 -0.008 0.000 0.316 149 H C -0.172 175.032 175.328 -0.205 0.000 1.176 149 H CA 0.493 56.445 56.048 -0.161 0.000 1.142 149 H CB -1.774 27.915 29.762 -0.121 0.000 1.475 149 H HN 0.183 nan 8.280 nan 0.000 0.423 150 I N 1.350 121.770 120.570 -0.250 0.000 2.379 150 I HA 0.018 4.184 4.170 -0.008 0.000 0.290 150 I C 1.552 177.546 176.117 -0.205 0.000 1.063 150 I CA 0.251 61.362 61.300 -0.314 0.000 1.351 150 I CB 1.197 38.792 38.000 -0.674 0.000 1.410 150 I HN 0.192 nan 8.210 nan 0.000 0.505 151 K N 3.410 123.734 120.400 -0.126 0.000 2.102 151 K HA 0.038 4.354 4.320 -0.008 0.000 0.206 151 K C 0.730 177.253 176.600 -0.128 0.000 1.031 151 K CA 0.747 56.969 56.287 -0.109 0.000 0.962 151 K CB 0.012 32.478 32.500 -0.055 0.000 0.811 151 K HN 0.722 nan 8.250 nan 0.000 0.453 152 T N 0.448 114.959 114.554 -0.072 0.000 2.928 152 T HA 0.386 4.732 4.350 -0.008 0.000 0.284 152 T C -0.037 174.658 174.700 -0.008 0.000 1.008 152 T CA -0.835 61.242 62.100 -0.038 0.000 1.057 152 T CB 1.664 70.546 68.868 0.024 0.000 1.018 152 T HN 0.240 nan 8.240 nan 0.000 0.493 153 T N -0.484 114.099 114.554 0.049 0.000 2.912 153 T HA 0.686 5.031 4.350 -0.008 0.000 0.299 153 T C -3.161 171.684 174.700 0.242 0.000 1.052 153 T CA -1.776 60.409 62.100 0.142 0.000 0.996 153 T CB 1.827 70.800 68.868 0.176 0.000 1.070 153 T HN 0.591 nan 8.240 nan 0.000 0.465 154 P HA 0.534 nan 4.420 nan 0.000 0.282 154 P C -0.881 176.455 177.300 0.061 0.000 1.249 154 P CA -0.263 62.939 63.100 0.171 0.000 0.806 154 P CB 1.216 32.999 31.700 0.137 0.000 0.984 155 T N 0.517 115.134 114.554 0.105 0.000 2.916 155 T HA 0.666 5.012 4.350 -0.008 0.000 0.305 155 T C -1.027 173.711 174.700 0.064 0.000 1.119 155 T CA -0.359 61.741 62.100 0.000 0.000 1.008 155 T CB 1.744 70.638 68.868 0.044 0.000 1.129 155 T HN 0.553 nan 8.240 nan 0.000 0.480 156 A N 2.041 124.725 122.820 -0.228 0.000 2.435 156 A HA 0.953 5.269 4.320 -0.008 0.000 0.304 156 A C -1.726 175.566 177.584 -0.486 0.000 1.064 156 A CA -0.675 51.292 52.037 -0.116 0.000 0.727 156 A CB 1.040 20.027 19.000 -0.020 0.000 1.284 156 A HN 0.675 nan 8.150 nan 0.000 0.415 157 F N 0.291 120.278 119.950 0.062 0.000 2.588 157 F HA 0.630 5.152 4.527 -0.007 0.000 0.310 157 F C -0.230 175.586 175.800 0.027 0.000 1.082 157 F CA -0.428 57.590 58.000 0.031 0.000 0.929 157 F CB 2.273 41.327 39.000 0.090 0.000 1.254 157 F HN 0.345 nan 8.300 nan 0.000 0.455 158 I N 3.004 123.673 120.570 0.165 0.000 2.411 158 I HA 0.263 4.428 4.170 -0.008 0.000 0.284 158 I C -0.592 175.585 176.117 0.101 0.000 1.012 158 I CA -0.754 60.609 61.300 0.105 0.000 1.119 158 I CB 1.317 39.333 38.000 0.027 0.000 1.261 158 I HN 0.634 nan 8.210 nan 0.000 0.448 159 N N 5.012 123.770 118.700 0.095 0.000 2.721 159 N HA -0.203 4.532 4.740 -0.008 0.000 0.249 159 N C 0.972 176.528 175.510 0.077 0.000 1.072 159 N CA 1.405 54.497 53.050 0.069 0.000 0.710 159 N CB -0.941 37.576 38.487 0.050 0.000 0.993 159 N HN 1.162 nan 8.380 nan 0.000 0.547 160 G N -1.529 107.339 108.800 0.114 0.000 2.179 160 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.260 160 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.260 160 G C -0.240 174.792 174.900 0.219 0.000 0.977 160 G CA 0.582 45.742 45.100 0.100 0.000 0.641 160 G HN 0.468 nan 8.290 nan 0.000 0.533 161 E N 0.722 121.050 120.200 0.214 0.000 2.227 161 E HA 0.309 4.654 4.350 -0.008 0.000 0.282 161 E C 0.323 177.025 176.600 0.171 0.000 1.015 161 E CA -0.605 55.897 56.400 0.170 0.000 0.823 161 E CB 1.485 31.221 29.700 0.059 0.000 1.081 161 E HN 0.399 nan 8.360 nan 0.000 0.396 162 K N 2.015 122.474 120.400 0.099 0.000 2.412 162 K HA 0.100 4.415 4.320 -0.008 0.000 0.281 162 K C -0.466 175.942 176.600 -0.320 0.000 1.027 162 K CA -0.320 55.784 56.287 -0.305 0.000 0.989 162 K CB 0.632 32.982 32.500 -0.249 0.000 0.935 162 K HN 0.190 nan 8.250 nan 0.000 0.475 163 V N 5.440 125.066 119.914 -0.480 0.000 2.439 163 V HA -0.020 4.095 4.120 -0.008 0.000 0.271 163 V C 1.216 177.086 176.094 -0.373 0.000 1.040 163 V CA 0.112 62.126 62.300 -0.476 0.000 1.002 163 V CB 0.863 32.219 31.823 -0.778 0.000 1.000 163 V HN 0.947 nan 8.190 nan 0.000 0.477 164 E N 2.536 122.580 120.200 -0.260 0.000 2.086 164 E HA -0.212 4.133 4.350 -0.008 0.000 0.200 164 E C 0.615 177.125 176.600 -0.150 0.000 1.012 164 E CA 1.610 57.907 56.400 -0.172 0.000 0.812 164 E CB 0.157 29.786 29.700 -0.120 0.000 0.743 164 E HN 0.755 nan 8.360 nan 0.000 0.453 165 D N -1.271 119.032 120.400 -0.160 0.000 2.375 165 D HA 0.079 4.715 4.640 -0.008 0.000 0.259 165 D C -2.081 174.142 176.300 -0.128 0.000 1.235 165 D CA -2.309 51.646 54.000 -0.075 0.000 0.924 165 D CB 1.164 41.968 40.800 0.007 0.000 1.143 165 D HN -0.160 nan 8.370 nan 0.000 0.529 166 P HA -0.117 nan 4.420 nan 0.000 0.231 166 P C 0.460 177.694 177.300 -0.111 0.000 1.158 166 P CA 0.617 63.556 63.100 -0.268 0.000 0.763 166 P CB 0.030 31.494 31.700 -0.393 0.000 0.805 167 Y N -0.443 119.923 120.300 0.109 0.000 2.462 167 Y HA 0.232 4.777 4.550 -0.008 0.000 0.261 167 Y C 0.756 176.722 175.900 0.111 0.000 1.146 167 Y CA -0.320 57.830 58.100 0.083 0.000 1.283 167 Y CB -0.009 38.446 38.460 -0.008 0.000 1.090 167 Y HN -0.059 nan 8.280 nan 0.000 0.526 168 D N -0.900 119.663 120.400 0.271 0.000 2.440 168 D HA 0.025 4.660 4.640 -0.008 0.000 0.239 168 D C 0.783 177.266 176.300 0.305 0.000 1.084 168 D CA -0.722 53.413 54.000 0.224 0.000 0.843 168 D CB 0.530 41.410 40.800 0.134 0.000 1.097 168 D HN 0.118 nan 8.370 nan 0.000 0.531 169 Y N 4.149 124.532 120.300 0.139 0.000 2.139 169 Y HA -0.233 4.313 4.550 -0.006 0.000 0.282 169 Y C 1.396 177.403 175.900 0.178 0.000 1.179 169 Y CA 2.081 60.241 58.100 0.099 0.000 1.161 169 Y CB 0.104 38.565 38.460 0.002 0.000 0.970 169 Y HN 0.539 nan 8.280 nan 0.000 0.511 170 E N -0.971 119.174 120.200 -0.092 0.000 2.265 170 E HA -0.199 4.146 4.350 -0.008 0.000 0.196 170 E C 2.320 178.834 176.600 -0.143 0.000 0.996 170 E CA 1.087 57.370 56.400 -0.194 0.000 0.832 170 E CB -0.283 29.403 29.700 -0.024 0.000 0.756 170 E HN 0.422 nan 8.360 nan 0.000 0.491 171 S N -0.384 115.285 115.700 -0.051 0.000 2.428 171 S HA -0.095 4.371 4.470 -0.008 0.000 0.230 171 S C 1.655 176.147 174.600 -0.181 0.000 1.014 171 S CA 0.642 58.776 58.200 -0.109 0.000 0.957 171 S CB -0.071 63.053 63.200 -0.126 0.000 0.784 171 S HN 0.317 nan 8.310 nan 0.000 0.499 172 Y N 1.374 121.528 120.300 -0.242 0.000 2.206 172 Y HA 0.071 4.617 4.550 -0.007 0.000 0.292 172 Y C 2.554 178.245 175.900 -0.349 0.000 1.123 172 Y CA 1.385 59.330 58.100 -0.259 0.000 1.142 172 Y CB -0.379 37.941 38.460 -0.232 0.000 1.006 172 Y HN 0.313 nan 8.280 nan 0.000 0.518 173 E N 0.997 121.016 120.200 -0.302 0.000 2.130 173 E HA -0.301 4.045 4.350 -0.008 0.000 0.196 173 E C 2.151 178.660 176.600 -0.151 0.000 0.998 173 E CA 1.489 57.710 56.400 -0.298 0.000 0.806 173 E CB -0.064 29.410 29.700 -0.378 0.000 0.738 173 E HN 0.346 nan 8.360 nan 0.000 0.459 174 K N 0.246 120.564 120.400 -0.137 0.000 2.032 174 K HA -0.159 4.157 4.320 -0.008 0.000 0.209 174 K C 2.189 178.742 176.600 -0.079 0.000 1.048 174 K CA 1.393 57.627 56.287 -0.088 0.000 0.927 174 K CB -0.106 32.341 32.500 -0.089 0.000 0.712 174 K HN 0.192 nan 8.250 nan 0.000 0.441 175 L N 0.720 121.879 121.223 -0.106 0.000 2.141 175 L HA -0.132 4.203 4.340 -0.008 0.000 0.209 175 L C 2.160 178.987 176.870 -0.072 0.000 1.094 175 L CA 0.749 55.537 54.840 -0.086 0.000 0.763 175 L CB -0.144 41.852 42.059 -0.105 0.000 0.908 175 L HN 0.258 nan 8.230 nan 0.000 0.437 176 L N -1.111 120.041 121.223 -0.118 0.000 2.313 176 L HA -0.103 4.233 4.340 -0.008 0.000 0.214 176 L C 2.487 179.361 176.870 0.007 0.000 1.119 176 L CA 0.193 54.963 54.840 -0.116 0.000 0.809 176 L CB -0.387 41.422 42.059 -0.416 0.000 0.933 176 L HN 0.109 nan 8.230 nan 0.000 0.449 177 K N 0.890 121.300 120.400 0.017 0.000 2.001 177 K HA -0.112 4.203 4.320 -0.008 0.000 0.214 177 K C 0.554 177.185 176.600 0.051 0.000 1.050 177 K CA 1.150 57.473 56.287 0.059 0.000 0.934 177 K CB -0.844 31.677 32.500 0.036 0.000 0.718 177 K HN 0.375 nan 8.250 nan 0.000 0.443 178 D N 0.000 120.416 120.400 0.027 0.000 6.856 178 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 178 D CA 0.000 54.016 54.000 0.026 0.000 0.868 178 D CB 0.000 40.808 40.800 0.013 0.000 0.688 178 D HN 0.000 nan 8.370 nan 0.000 0.683