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 1zx2_1_B DATA FIRST_RESID 2 DATA SEQUENCE GVTVQDICFA FLQNYYERMR TDPSKLAYFY ASTAELTHTN YXXXXXXXXX DATA SEQUENCE XXXPTVKVTG RENINKFFSR NDAKVRSLKL KLDTIDFQYT GHLHKSILIM DATA SEQUENCE ATGEMFWTGT PVYKFCQTFI LLPSSNGSTF DITNDIIRFI SN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.927 174.900 0.045 0.000 0.946 2 G CA 0.000 45.123 45.100 0.038 0.000 0.502 3 V N 0.308 120.260 119.914 0.064 0.000 2.769 3 V HA 0.844 4.964 4.120 0.000 0.000 0.312 3 V C 0.195 176.337 176.094 0.080 0.000 1.061 3 V CA -0.207 62.131 62.300 0.064 0.000 0.931 3 V CB 2.259 34.128 31.823 0.076 0.000 1.010 3 V HN 0.346 nan 8.190 nan 0.000 0.433 4 T N 3.274 117.858 114.554 0.051 0.000 2.927 4 T HA 0.228 4.578 4.350 0.000 0.000 0.281 4 T C 0.830 175.534 174.700 0.006 0.000 0.998 4 T CA 0.393 62.530 62.100 0.061 0.000 1.019 4 T CB 1.746 70.631 68.868 0.030 0.000 1.061 4 T HN 0.603 nan 8.240 nan 0.000 0.518 5 V N 2.085 121.986 119.914 -0.021 0.000 2.490 5 V HA -0.143 3.977 4.120 0.000 0.000 0.250 5 V C 2.377 178.199 176.094 -0.453 0.000 1.061 5 V CA 2.134 64.253 62.300 -0.301 0.000 1.064 5 V CB -0.452 31.045 31.823 -0.544 0.000 0.670 5 V HN 0.904 nan 8.190 nan 0.000 0.461 6 Q N -0.750 118.920 119.800 -0.218 0.000 2.079 6 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 6 Q C 1.942 177.915 176.000 -0.044 0.000 0.974 6 Q CA 2.111 57.832 55.803 -0.137 0.000 0.840 6 Q CB -0.091 28.740 28.738 0.155 0.000 0.898 6 Q HN 0.705 nan 8.270 nan 0.000 0.430 7 D N 0.389 120.739 120.400 -0.084 0.000 2.104 7 D HA -0.176 4.464 4.640 0.000 0.000 0.194 7 D C 1.919 178.202 176.300 -0.028 0.000 0.994 7 D CA 1.230 55.194 54.000 -0.061 0.000 0.830 7 D CB -0.245 40.532 40.800 -0.038 0.000 0.959 7 D HN 0.346 nan 8.370 nan 0.000 0.452 8 I N 0.610 121.115 120.570 -0.110 0.000 2.179 8 I HA -0.275 3.895 4.170 0.000 0.000 0.242 8 I C 2.571 178.579 176.117 -0.182 0.000 1.088 8 I CA 0.787 61.989 61.300 -0.164 0.000 1.357 8 I CB -0.163 37.623 38.000 -0.358 0.000 1.051 8 I HN 0.057 nan 8.210 nan 0.000 0.409 9 C N 0.050 119.163 119.300 -0.311 0.000 2.446 9 C HA -0.121 4.339 4.460 0.000 0.000 0.277 9 C C 2.665 177.604 174.990 -0.085 0.000 1.275 9 C CA 0.392 59.232 59.018 -0.298 0.000 1.727 9 C CB -1.083 26.223 27.740 -0.725 0.000 2.010 9 C HN 0.395 nan 8.230 nan 0.000 0.486 10 F N 1.717 121.568 119.950 -0.165 0.000 2.069 10 F HA -0.179 4.348 4.527 0.000 0.000 0.298 10 F C 2.597 178.367 175.800 -0.049 0.000 1.113 10 F CA 1.774 59.740 58.000 -0.056 0.000 1.214 10 F CB -0.618 38.365 39.000 -0.028 0.000 0.978 10 F HN 0.162 nan 8.300 nan 0.000 0.474 11 A N -0.405 122.525 122.820 0.184 0.000 1.902 11 A HA -0.232 4.088 4.320 0.000 0.000 0.217 11 A C 2.039 179.647 177.584 0.041 0.000 1.181 11 A CA 1.547 53.646 52.037 0.104 0.000 0.623 11 A CB -1.383 17.676 19.000 0.099 0.000 0.818 11 A HN 0.490 nan 8.150 nan 0.000 0.443 12 F N 0.501 120.383 119.950 -0.114 0.000 2.075 12 F HA -0.136 4.391 4.527 0.000 0.000 0.297 12 F C 1.872 177.480 175.800 -0.320 0.000 1.113 12 F CA 1.883 59.756 58.000 -0.212 0.000 1.218 12 F CB -0.228 38.568 39.000 -0.340 0.000 0.984 12 F HN 0.133 nan 8.300 nan 0.000 0.472 13 L N 0.322 121.189 121.223 -0.593 0.000 2.093 13 L HA -0.212 4.128 4.340 0.000 0.000 0.208 13 L C 2.684 179.266 176.870 -0.481 0.000 1.085 13 L CA 1.673 56.032 54.840 -0.802 0.000 0.755 13 L CB -0.998 40.839 42.059 -0.371 0.000 0.904 13 L HN 0.363 nan 8.230 nan 0.000 0.435 14 Q N 0.668 120.349 119.800 -0.198 0.000 2.045 14 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 14 Q C 1.980 177.915 176.000 -0.108 0.000 0.991 14 Q CA 2.453 58.220 55.803 -0.061 0.000 0.851 14 Q CB -0.132 28.624 28.738 0.029 0.000 0.911 14 Q HN 0.374 nan 8.270 nan 0.000 0.418 15 N N -0.804 117.803 118.700 -0.155 0.000 2.120 15 N HA -0.177 4.563 4.740 0.000 0.000 0.188 15 N C 1.462 176.788 175.510 -0.306 0.000 1.024 15 N CA 1.425 54.411 53.050 -0.107 0.000 0.852 15 N CB -0.365 38.141 38.487 0.032 0.000 1.003 15 N HN 0.436 nan 8.380 nan 0.000 0.424 16 Y N -0.243 119.522 120.300 -0.891 0.000 2.133 16 Y HA -0.236 4.314 4.550 0.000 0.000 0.287 16 Y C 1.589 177.165 175.900 -0.540 0.000 1.134 16 Y CA 1.670 59.062 58.100 -1.180 0.000 1.133 16 Y CB -0.509 36.870 38.460 -1.802 0.000 0.987 16 Y HN 0.090 nan 8.280 nan 0.000 0.502 17 Y N 0.531 120.709 120.300 -0.203 0.000 2.274 17 Y HA -0.154 4.396 4.550 0.000 0.000 0.290 17 Y C 2.473 178.291 175.900 -0.137 0.000 1.145 17 Y CA 1.444 59.481 58.100 -0.105 0.000 1.203 17 Y CB -0.988 37.466 38.460 -0.010 0.000 0.984 17 Y HN 0.340 nan 8.280 nan 0.000 0.533 18 E N 0.700 120.905 120.200 0.008 0.000 2.072 18 E HA -0.215 4.135 4.350 0.000 0.000 0.191 18 E C 2.301 178.874 176.600 -0.045 0.000 0.985 18 E CA 1.250 57.644 56.400 -0.010 0.000 0.801 18 E CB -0.086 29.612 29.700 -0.003 0.000 0.750 18 E HN 0.047 nan 8.360 nan 0.000 0.452 19 R N 0.360 120.806 120.500 -0.089 0.000 2.096 19 R HA -0.008 4.333 4.340 0.000 0.000 0.235 19 R C 2.319 178.536 176.300 -0.139 0.000 1.127 19 R CA 1.877 57.935 56.100 -0.070 0.000 0.968 19 R CB -0.748 29.582 30.300 0.050 0.000 0.861 19 R HN 0.468 nan 8.270 nan 0.000 0.440 20 M N -0.497 118.968 119.600 -0.225 0.000 2.213 20 M HA -0.157 4.323 4.480 0.000 0.000 0.263 20 M C 1.945 178.202 176.300 -0.072 0.000 1.062 20 M CA 1.706 56.898 55.300 -0.179 0.000 1.105 20 M CB -0.010 32.516 32.600 -0.122 0.000 1.385 20 M HN 0.084 nan 8.290 nan 0.000 0.417 21 R N -0.912 119.562 120.500 -0.043 0.000 2.119 21 R HA -0.057 4.283 4.340 0.000 0.000 0.222 21 R C 2.049 178.325 176.300 -0.039 0.000 1.088 21 R CA 1.844 57.926 56.100 -0.030 0.000 0.984 21 R CB -0.020 30.267 30.300 -0.022 0.000 0.884 21 R HN 0.566 nan 8.270 nan 0.000 0.447 22 T N -3.455 111.073 114.554 -0.042 0.000 3.042 22 T HA 0.042 4.392 4.350 0.000 0.000 0.245 22 T C 0.301 174.978 174.700 -0.039 0.000 1.029 22 T CA 0.172 62.250 62.100 -0.037 0.000 1.120 22 T CB 0.495 69.344 68.868 -0.031 0.000 0.917 22 T HN -0.104 nan 8.240 nan 0.000 0.467 23 D N 1.209 121.582 120.400 -0.045 0.000 2.445 23 D HA 0.345 4.985 4.640 0.000 0.000 0.236 23 D C -2.597 173.676 176.300 -0.047 0.000 1.315 23 D CA -1.835 52.142 54.000 -0.039 0.000 0.924 23 D CB 1.669 42.451 40.800 -0.031 0.000 1.447 23 D HN -0.116 nan 8.370 nan 0.000 0.532 24 P HA -0.126 nan 4.420 nan 0.000 0.221 24 P C 1.395 178.702 177.300 0.012 0.000 1.145 24 P CA 0.997 64.052 63.100 -0.075 0.000 0.795 24 P CB 0.262 31.938 31.700 -0.041 0.000 0.775 25 S N -0.974 114.744 115.700 0.030 0.000 2.507 25 S HA -0.078 4.392 4.470 0.000 0.000 0.235 25 S C 1.512 176.155 174.600 0.073 0.000 0.988 25 S CA 0.942 59.179 58.200 0.063 0.000 0.944 25 S CB -0.723 62.498 63.200 0.034 0.000 0.762 25 S HN 0.196 nan 8.310 nan 0.000 0.526 26 K N 0.165 120.595 120.400 0.050 0.000 2.358 26 K HA 0.404 4.724 4.320 0.000 0.000 0.200 26 K C 1.409 178.101 176.600 0.153 0.000 1.030 26 K CA -0.151 56.173 56.287 0.063 0.000 1.097 26 K CB -0.003 32.487 32.500 -0.016 0.000 0.862 26 K HN 0.285 nan 8.250 nan 0.000 0.534 27 L N 0.821 122.130 121.223 0.143 0.000 2.127 27 L HA -0.196 4.145 4.340 0.000 0.000 0.211 27 L C 2.388 179.604 176.870 0.576 0.000 1.089 27 L CA 1.179 56.169 54.840 0.250 0.000 0.757 27 L CB -0.428 41.483 42.059 -0.247 0.000 0.899 27 L HN 0.230 nan 8.230 nan 0.000 0.434 28 A N -0.760 122.338 122.820 0.464 0.000 2.076 28 A HA -0.300 4.020 4.320 0.000 0.000 0.220 28 A C 2.088 179.973 177.584 0.501 0.000 1.160 28 A CA 1.388 53.723 52.037 0.497 0.000 0.653 28 A CB -0.884 18.293 19.000 0.295 0.000 0.801 28 A HN 0.585 nan 8.150 nan 0.000 0.455 29 Y N -0.589 119.846 120.300 0.226 0.000 2.315 29 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 29 Y C 1.448 177.377 175.900 0.049 0.000 1.154 29 Y CA 1.601 59.729 58.100 0.046 0.000 1.229 29 Y CB -0.423 37.930 38.460 -0.177 0.000 0.980 29 Y HN 0.296 nan 8.280 nan 0.000 0.540 30 F N -1.366 118.714 119.950 0.218 0.000 2.710 30 F HA 0.036 4.563 4.527 0.000 0.000 0.298 30 F C 0.197 175.979 175.800 -0.030 0.000 1.137 30 F CA 0.019 58.044 58.000 0.042 0.000 1.444 30 F CB -0.289 38.848 39.000 0.229 0.000 1.111 30 F HN -0.117 nan 8.300 nan 0.000 0.580 31 Y N 0.013 120.470 120.300 0.261 0.000 2.320 31 Y HA 0.534 5.084 4.550 0.000 0.000 0.324 31 Y C 0.680 176.634 175.900 0.090 0.000 1.190 31 Y CA -1.542 56.682 58.100 0.208 0.000 1.215 31 Y CB 0.485 39.101 38.460 0.260 0.000 1.221 31 Y HN -0.131 nan 8.280 nan 0.000 0.486 32 A N 1.270 124.218 122.820 0.213 0.000 2.448 32 A HA 0.080 4.401 4.320 0.000 0.000 0.239 32 A C 1.386 179.055 177.584 0.142 0.000 1.080 32 A CA 0.242 52.356 52.037 0.127 0.000 0.779 32 A CB -0.074 18.981 19.000 0.092 0.000 1.026 32 A HN 0.928 nan 8.150 nan 0.000 0.499 33 S N -0.298 115.452 115.700 0.085 0.000 2.374 33 S HA -0.150 4.321 4.470 0.000 0.000 0.227 33 S C 1.644 176.288 174.600 0.072 0.000 1.037 33 S CA 2.147 60.391 58.200 0.073 0.000 1.024 33 S CB -0.367 62.859 63.200 0.044 0.000 0.861 33 S HN 1.087 nan 8.310 nan 0.000 0.456 34 T N -0.435 114.160 114.554 0.068 0.000 3.243 34 T HA 0.687 5.038 4.350 0.000 0.000 0.264 34 T C 0.182 174.929 174.700 0.079 0.000 1.000 34 T CA 0.011 62.146 62.100 0.057 0.000 0.901 34 T CB 0.115 69.005 68.868 0.037 0.000 1.083 34 T HN 0.290 nan 8.240 nan 0.000 0.559 35 A N 1.206 124.103 122.820 0.129 0.000 2.448 35 A HA 0.453 4.773 4.320 0.000 0.000 0.239 35 A C 0.224 177.882 177.584 0.125 0.000 1.080 35 A CA -0.302 51.844 52.037 0.181 0.000 0.779 35 A CB 0.207 19.439 19.000 0.386 0.000 1.026 35 A HN 0.640 nan 8.150 nan 0.000 0.499 36 E N -0.710 119.565 120.200 0.126 0.000 2.212 36 E HA 0.534 4.885 4.350 0.000 0.000 0.268 36 E C -1.496 175.157 176.600 0.090 0.000 0.902 36 E CA -0.647 55.793 56.400 0.067 0.000 0.779 36 E CB 2.017 31.739 29.700 0.037 0.000 1.172 36 E HN 0.464 nan 8.360 nan 0.000 0.409 37 L N 1.627 122.850 121.223 -0.000 0.000 2.385 37 L HA 0.504 4.845 4.340 0.000 0.000 0.273 37 L C -1.258 175.539 176.870 -0.122 0.000 0.990 37 L CA -0.030 54.794 54.840 -0.025 0.000 0.821 37 L CB 2.278 44.261 42.059 -0.126 0.000 1.279 37 L HN 0.406 nan 8.230 nan 0.000 0.412 38 T N 3.642 118.132 114.554 -0.107 0.000 2.847 38 T HA 0.455 4.805 4.350 0.000 0.000 0.291 38 T C -1.504 173.087 174.700 -0.181 0.000 0.998 38 T CA -0.212 61.795 62.100 -0.156 0.000 0.967 38 T CB 0.388 69.182 68.868 -0.123 0.000 0.954 38 T HN 0.688 nan 8.240 nan 0.000 0.441 39 H N 1.095 119.945 119.070 -0.367 0.000 2.877 39 H HA 0.405 4.961 4.556 0.000 0.000 0.347 39 H C -0.220 174.852 175.328 -0.426 0.000 1.042 39 H CA -0.475 55.324 56.048 -0.415 0.000 1.276 39 H CB 1.111 30.567 29.762 -0.512 0.000 1.681 39 H HN 0.497 nan 8.280 nan 0.000 0.521 40 T N 3.855 118.114 114.554 -0.492 0.000 2.934 40 T HA -0.078 4.272 4.350 0.000 0.000 0.306 40 T C 0.652 175.242 174.700 -0.184 0.000 1.042 40 T CA 0.071 61.924 62.100 -0.412 0.000 1.145 40 T CB 0.037 68.466 68.868 -0.732 0.000 0.982 40 T HN 0.495 nan 8.240 nan 0.000 0.544 41 N N 0.993 119.669 118.700 -0.040 0.000 2.453 41 N HA 0.106 4.846 4.740 0.000 0.000 0.253 41 N C -0.356 175.208 175.510 0.090 0.000 1.252 41 N CA 0.167 53.285 53.050 0.112 0.000 0.917 41 N CB 0.258 38.828 38.487 0.139 0.000 1.117 41 N HN 0.474 nan 8.380 nan 0.000 0.442 56 T N -1.342 113.165 114.554 -0.078 0.000 2.918 56 T HA 0.771 5.121 4.350 0.000 0.000 0.286 56 T C -0.191 174.453 174.700 -0.094 0.000 1.026 56 T CA -0.780 61.254 62.100 -0.110 0.000 1.031 56 T CB 1.802 70.587 68.868 -0.138 0.000 1.046 56 T HN 0.145 nan 8.240 nan 0.000 0.479 57 V N 1.819 121.653 119.914 -0.134 0.000 2.532 57 V HA 0.590 4.710 4.120 0.000 0.000 0.295 57 V C 0.067 176.027 176.094 -0.224 0.000 1.041 57 V CA -0.865 61.335 62.300 -0.167 0.000 0.926 57 V CB 1.594 33.268 31.823 -0.247 0.000 0.992 57 V HN 0.998 nan 8.190 nan 0.000 0.457 58 K N 3.455 123.752 120.400 -0.173 0.000 2.413 58 K HA 0.751 5.071 4.320 0.000 0.000 0.257 58 K C -1.160 175.348 176.600 -0.154 0.000 0.946 58 K CA -0.461 55.731 56.287 -0.158 0.000 0.823 58 K CB 1.733 34.172 32.500 -0.102 0.000 1.109 58 K HN 0.654 nan 8.250 nan 0.000 0.427 59 V N -0.445 119.361 119.914 -0.179 0.000 3.078 59 V HA 0.699 4.819 4.120 0.000 0.000 0.311 59 V C -0.860 175.175 176.094 -0.098 0.000 1.138 59 V CA -0.668 61.549 62.300 -0.139 0.000 1.007 59 V CB 1.982 33.701 31.823 -0.173 0.000 1.045 59 V HN 0.674 nan 8.190 nan 0.000 0.432 60 T N 1.236 115.754 114.554 -0.061 0.000 2.886 60 T HA 0.854 5.204 4.350 0.000 0.000 0.292 60 T C -0.054 174.638 174.700 -0.014 0.000 1.012 60 T CA 0.267 62.350 62.100 -0.028 0.000 0.982 60 T CB 1.072 69.931 68.868 -0.015 0.000 1.018 60 T HN 2.302 nan 8.240 nan 0.000 0.451 61 G N 1.712 110.517 108.800 0.009 0.000 2.895 61 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 61 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 61 G C 0.307 175.221 174.900 0.023 0.000 1.108 61 G CA -0.045 45.070 45.100 0.025 0.000 0.761 61 G HN 0.841 nan 8.290 nan 0.000 0.611 62 R N 0.805 121.340 120.500 0.058 0.000 2.105 62 R HA -0.108 4.232 4.340 0.000 0.000 0.239 62 R C 2.261 178.596 176.300 0.058 0.000 1.135 62 R CA 2.605 58.750 56.100 0.075 0.000 0.967 62 R CB -0.218 30.154 30.300 0.120 0.000 0.861 62 R HN 0.737 nan 8.270 nan 0.000 0.442 63 E N -0.229 120.000 120.200 0.049 0.000 2.077 63 E HA -0.139 4.211 4.350 0.000 0.000 0.193 63 E C 1.656 178.277 176.600 0.035 0.000 0.989 63 E CA 1.378 57.806 56.400 0.046 0.000 0.800 63 E CB 0.007 29.730 29.700 0.038 0.000 0.746 63 E HN 0.359 nan 8.360 nan 0.000 0.452 64 N N 0.244 118.952 118.700 0.013 0.000 2.244 64 N HA -0.085 4.655 4.740 0.000 0.000 0.183 64 N C 1.748 177.247 175.510 -0.019 0.000 1.016 64 N CA 0.790 53.839 53.050 -0.001 0.000 0.866 64 N CB -0.028 38.447 38.487 -0.020 0.000 0.980 64 N HN 0.184 nan 8.380 nan 0.000 0.430 65 I N 1.106 121.646 120.570 -0.051 0.000 2.252 65 I HA -0.215 3.956 4.170 0.000 0.000 0.245 65 I C 2.292 178.431 176.117 0.037 0.000 1.102 65 I CA 0.749 61.975 61.300 -0.123 0.000 1.385 65 I CB -0.255 37.595 38.000 -0.250 0.000 1.064 65 I HN 0.219 nan 8.210 nan 0.000 0.414 66 N N 1.367 120.133 118.700 0.109 0.000 2.104 66 N HA -0.247 4.493 4.740 0.000 0.000 0.190 66 N C 1.838 177.428 175.510 0.132 0.000 1.024 66 N CA 1.545 54.702 53.050 0.177 0.000 0.853 66 N CB 0.053 38.620 38.487 0.135 0.000 1.008 66 N HN 0.336 nan 8.380 nan 0.000 0.424 67 K N -0.314 120.134 120.400 0.080 0.000 2.057 67 K HA -0.159 4.161 4.320 0.000 0.000 0.207 67 K C 1.998 178.628 176.600 0.051 0.000 1.049 67 K CA 1.283 57.604 56.287 0.057 0.000 0.931 67 K CB -0.313 32.214 32.500 0.044 0.000 0.714 67 K HN 0.194 nan 8.250 nan 0.000 0.440 68 F N 0.583 120.460 119.950 -0.121 0.000 2.113 68 F HA -0.157 4.370 4.527 0.000 0.000 0.297 68 F C 1.693 177.390 175.800 -0.173 0.000 1.103 68 F CA 1.451 59.327 58.000 -0.207 0.000 1.248 68 F CB -0.277 38.483 39.000 -0.400 0.000 0.999 68 F HN -0.095 nan 8.300 nan 0.000 0.475 69 F N -0.163 119.802 119.950 0.024 0.000 2.186 69 F HA -0.159 4.368 4.527 0.000 0.000 0.299 69 F C 2.609 178.320 175.800 -0.150 0.000 1.090 69 F CA 1.157 59.092 58.000 -0.108 0.000 1.307 69 F CB -0.711 38.334 39.000 0.074 0.000 1.019 69 F HN -0.105 nan 8.300 nan 0.000 0.489 70 S N -0.009 115.749 115.700 0.096 0.000 2.368 70 S HA -0.208 4.262 4.470 0.000 0.000 0.224 70 S C 2.480 177.056 174.600 -0.040 0.000 1.029 70 S CA 1.443 59.662 58.200 0.031 0.000 0.988 70 S CB -0.631 62.594 63.200 0.043 0.000 0.838 70 S HN 0.455 nan 8.310 nan 0.000 0.462 71 R N 2.018 122.472 120.500 -0.078 0.000 2.152 71 R HA 0.102 4.443 4.340 0.000 0.000 0.232 71 R C 1.377 177.585 176.300 -0.154 0.000 1.117 71 R CA 1.498 57.540 56.100 -0.098 0.000 0.981 71 R CB -1.152 29.097 30.300 -0.085 0.000 0.870 71 R HN 0.415 nan 8.270 nan 0.000 0.451 72 N N 0.585 119.125 118.700 -0.267 0.000 2.279 72 N HA -0.028 4.712 4.740 0.000 0.000 0.226 72 N C 0.130 175.467 175.510 -0.288 0.000 1.126 72 N CA 0.059 52.910 53.050 -0.332 0.000 0.846 72 N CB 0.420 38.547 38.487 -0.602 0.000 1.050 72 N HN 0.487 nan 8.380 nan 0.000 0.502 73 D N 1.736 122.041 120.400 -0.158 0.000 2.106 73 D HA -0.162 4.478 4.640 0.000 0.000 0.191 73 D C 1.645 177.882 176.300 -0.105 0.000 0.997 73 D CA 1.079 55.017 54.000 -0.102 0.000 0.834 73 D CB 0.433 41.202 40.800 -0.053 0.000 0.956 73 D HN 0.242 nan 8.370 nan 0.000 0.448 74 A N 0.832 123.602 122.820 -0.083 0.000 1.902 74 A HA -0.183 4.137 4.320 0.000 0.000 0.217 74 A C 2.240 179.796 177.584 -0.047 0.000 1.181 74 A CA 1.639 53.649 52.037 -0.046 0.000 0.623 74 A CB -0.390 18.601 19.000 -0.015 0.000 0.818 74 A HN 0.245 nan 8.150 nan 0.000 0.443 75 K N -0.514 119.823 120.400 -0.106 0.000 2.103 75 K HA -0.012 4.309 4.320 0.000 0.000 0.204 75 K C 1.852 178.341 176.600 -0.185 0.000 1.052 75 K CA 1.163 57.393 56.287 -0.096 0.000 0.945 75 K CB -0.284 32.144 32.500 -0.121 0.000 0.722 75 K HN 0.296 nan 8.250 nan 0.000 0.443 76 V N 1.451 121.143 119.914 -0.369 0.000 2.295 76 V HA -0.259 3.861 4.120 0.000 0.000 0.246 76 V C 2.160 178.240 176.094 -0.022 0.000 1.049 76 V CA 1.740 63.912 62.300 -0.212 0.000 1.024 76 V CB -0.436 31.297 31.823 -0.151 0.000 0.648 76 V HN 0.267 nan 8.190 nan 0.000 0.447 77 R N 0.628 121.101 120.500 -0.045 0.000 2.148 77 R HA -0.112 4.228 4.340 0.000 0.000 0.227 77 R C 2.488 178.778 176.300 -0.016 0.000 1.103 77 R CA 1.516 57.600 56.100 -0.027 0.000 0.983 77 R CB -0.384 29.893 30.300 -0.039 0.000 0.874 77 R HN 0.701 nan 8.270 nan 0.000 0.451 78 S N -0.069 115.639 115.700 0.014 0.000 2.470 78 S HA 0.048 4.518 4.470 0.000 0.000 0.225 78 S C 0.862 175.486 174.600 0.041 0.000 1.006 78 S CA 0.196 58.398 58.200 0.002 0.000 0.934 78 S CB 0.157 63.455 63.200 0.164 0.000 0.778 78 S HN 0.105 nan 8.310 nan 0.000 0.517 79 L N 2.447 123.755 121.223 0.142 0.000 2.259 79 L HA 0.418 4.758 4.340 0.000 0.000 0.288 79 L C 0.123 177.056 176.870 0.105 0.000 1.051 79 L CA -0.397 54.541 54.840 0.164 0.000 0.824 79 L CB 1.136 43.330 42.059 0.225 0.000 1.206 79 L HN 0.153 nan 8.230 nan 0.000 0.429 80 K N 3.873 124.324 120.400 0.085 0.000 2.234 80 K HA 0.259 4.579 4.320 0.000 0.000 0.282 80 K C -0.729 175.939 176.600 0.114 0.000 1.039 80 K CA -0.718 55.609 56.287 0.068 0.000 0.928 80 K CB 1.240 33.770 32.500 0.050 0.000 1.039 80 K HN 0.255 nan 8.250 nan 0.000 0.470 81 L N 4.779 126.001 121.223 -0.001 0.000 2.275 81 L HA 0.371 4.711 4.340 0.000 0.000 0.288 81 L C -1.006 175.877 176.870 0.021 0.000 1.046 81 L CA 0.016 54.805 54.840 -0.086 0.000 0.805 81 L CB 0.643 42.423 42.059 -0.464 0.000 1.193 81 L HN 0.504 nan 8.230 nan 0.000 0.426 82 K N 6.289 126.840 120.400 0.251 0.000 2.358 82 K HA 0.362 4.682 4.320 0.000 0.000 0.260 82 K C -0.975 175.796 176.600 0.285 0.000 0.956 82 K CA -0.988 55.427 56.287 0.214 0.000 0.834 82 K CB 2.536 35.171 32.500 0.225 0.000 1.102 82 K HN 0.517 nan 8.250 nan 0.000 0.431 83 L N 3.726 125.060 121.223 0.185 0.000 2.331 83 L HA 0.132 4.472 4.340 0.000 0.000 0.278 83 L C 0.219 177.145 176.870 0.093 0.000 1.106 83 L CA 0.831 55.781 54.840 0.182 0.000 0.824 83 L CB 0.657 42.816 42.059 0.166 0.000 1.142 83 L HN 0.687 nan 8.230 nan 0.000 0.443 84 D N 2.078 122.493 120.400 0.025 0.000 2.525 84 D HA 0.057 4.697 4.640 0.000 0.000 0.248 84 D C 0.444 176.737 176.300 -0.011 0.000 1.000 84 D CA 0.804 54.806 54.000 0.002 0.000 0.923 84 D CB 0.925 41.706 40.800 -0.033 0.000 1.101 84 D HN 0.693 nan 8.370 nan 0.000 0.493 85 T N -1.023 113.510 114.554 -0.034 0.000 2.906 85 T HA 0.655 5.006 4.350 0.000 0.000 0.295 85 T C -0.839 173.859 174.700 -0.003 0.000 1.061 85 T CA -0.837 61.246 62.100 -0.028 0.000 1.000 85 T CB 2.530 71.365 68.868 -0.054 0.000 1.103 85 T HN -0.087 nan 8.240 nan 0.000 0.486 86 I N 0.884 121.446 120.570 -0.014 0.000 2.656 86 I HA 0.643 4.813 4.170 0.000 0.000 0.292 86 I C -1.906 174.144 176.117 -0.112 0.000 1.144 86 I CA -0.419 60.888 61.300 0.011 0.000 1.038 86 I CB 2.093 40.120 38.000 0.045 0.000 1.244 86 I HN 0.836 nan 8.210 nan 0.000 0.420 87 D N 6.779 127.110 120.400 -0.116 0.000 2.756 87 D HA 0.605 5.245 4.640 0.000 0.000 0.226 87 D C -1.491 174.684 176.300 -0.207 0.000 1.186 87 D CA 0.155 53.951 54.000 -0.340 0.000 0.845 87 D CB 2.372 43.060 40.800 -0.187 0.000 1.610 87 D HN 0.295 nan 8.370 nan 0.000 0.465 88 F N -0.953 118.972 119.950 -0.041 0.000 2.662 88 F HA 0.605 5.133 4.527 0.000 0.000 0.312 88 F C -0.912 174.827 175.800 -0.102 0.000 1.113 88 F CA -0.875 57.078 58.000 -0.080 0.000 0.951 88 F CB 1.667 40.591 39.000 -0.126 0.000 1.344 88 F HN 0.016 nan 8.300 nan 0.000 0.462 89 Q N 0.291 120.149 119.800 0.097 0.000 2.386 89 Q HA 0.334 4.674 4.340 0.000 0.000 0.274 89 Q C -1.893 174.104 176.000 -0.004 0.000 1.011 89 Q CA -0.985 54.835 55.803 0.029 0.000 0.867 89 Q CB 3.135 31.901 28.738 0.048 0.000 1.409 89 Q HN 0.726 nan 8.270 nan 0.000 0.395 90 Y N 0.614 120.973 120.300 0.099 0.000 2.578 90 Y HA 0.227 4.777 4.550 0.000 0.000 0.339 90 Y C 0.924 176.911 175.900 0.145 0.000 1.231 90 Y CA 1.010 59.175 58.100 0.108 0.000 1.461 90 Y CB 1.074 39.599 38.460 0.107 0.000 1.323 90 Y HN 0.531 nan 8.280 nan 0.000 0.590 91 T N 0.447 115.215 114.554 0.355 0.000 2.711 91 T HA 0.561 4.912 4.350 0.000 0.000 0.302 91 T C -0.151 174.655 174.700 0.176 0.000 1.373 91 T CA 0.189 62.443 62.100 0.256 0.000 1.000 91 T CB 0.821 69.785 68.868 0.159 0.000 1.483 91 T HN 1.237 nan 8.240 nan 0.000 0.499 92 G N 1.093 109.947 108.800 0.091 0.000 2.598 92 G HA2 -0.173 3.787 3.960 0.000 0.000 0.244 92 G HA3 -0.173 3.787 3.960 0.000 0.000 0.244 92 G C -0.285 174.599 174.900 -0.027 0.000 1.302 92 G CA 0.301 45.433 45.100 0.052 0.000 0.903 92 G HN 1.188 nan 8.290 nan 0.000 0.575 93 H N 1.184 120.220 119.070 -0.057 0.000 3.026 93 H HA 0.270 4.826 4.556 0.000 0.000 0.289 93 H C 1.629 176.890 175.328 -0.112 0.000 1.022 93 H CA 0.925 56.921 56.048 -0.086 0.000 1.477 93 H CB -0.309 29.425 29.762 -0.045 0.000 1.510 93 H HN 0.868 nan 8.280 nan 0.000 0.535 94 L N 6.085 126.945 121.223 -0.606 0.000 4.179 94 L HA -0.343 3.997 4.340 0.000 0.000 0.418 94 L C 0.132 176.857 176.870 -0.242 0.000 1.168 94 L CA 0.802 55.377 54.840 -0.441 0.000 0.972 94 L CB -1.884 39.957 42.059 -0.363 0.000 2.005 94 L HN 0.935 nan 8.230 nan 0.000 0.935 95 H N -2.238 116.791 119.070 -0.067 0.000 2.820 95 H HA -0.192 4.364 4.556 0.000 0.000 0.295 95 H C 1.407 176.709 175.328 -0.042 0.000 1.187 95 H CA 1.567 57.602 56.048 -0.022 0.000 1.144 95 H CB -1.061 28.661 29.762 -0.066 0.000 1.354 95 H HN 0.608 nan 8.280 nan 0.000 0.395 96 K N -0.210 120.241 120.400 0.084 0.000 2.354 96 K HA 0.159 4.479 4.320 0.000 0.000 0.194 96 K C 0.846 177.644 176.600 0.329 0.000 1.038 96 K CA 0.186 56.557 56.287 0.140 0.000 1.052 96 K CB 0.776 33.325 32.500 0.082 0.000 0.861 96 K HN 0.024 nan 8.250 nan 0.000 0.535 97 S N 0.700 116.572 115.700 0.288 0.000 2.645 97 S HA 0.414 4.884 4.470 0.000 0.000 0.266 97 S C 0.053 174.810 174.600 0.263 0.000 1.258 97 S CA -0.373 57.992 58.200 0.276 0.000 0.990 97 S CB 0.957 64.260 63.200 0.172 0.000 0.967 97 S HN 0.068 nan 8.310 nan 0.000 0.556 98 I N 1.476 122.101 120.570 0.091 0.000 2.533 98 I HA 0.386 4.556 4.170 0.000 0.000 0.290 98 I C -0.880 175.210 176.117 -0.045 0.000 1.056 98 I CA -0.402 60.864 61.300 -0.056 0.000 1.057 98 I CB 1.583 39.399 38.000 -0.306 0.000 1.240 98 I HN 0.329 nan 8.210 nan 0.000 0.423 99 L N 7.180 128.405 121.223 0.002 0.000 2.295 99 L HA 0.635 4.975 4.340 0.000 0.000 0.285 99 L C -1.035 175.876 176.870 0.068 0.000 1.035 99 L CA -0.490 54.373 54.840 0.037 0.000 0.806 99 L CB 1.181 43.273 42.059 0.054 0.000 1.214 99 L HN 0.566 nan 8.230 nan 0.000 0.426 100 I N 5.626 126.261 120.570 0.108 0.000 2.509 100 I HA 0.413 4.583 4.170 0.000 0.000 0.293 100 I C -0.456 175.763 176.117 0.171 0.000 1.020 100 I CA -0.415 61.001 61.300 0.193 0.000 1.088 100 I CB 2.170 40.323 38.000 0.254 0.000 1.267 100 I HN 0.638 nan 8.210 nan 0.000 0.430 101 M N 5.527 125.209 119.600 0.137 0.000 2.259 101 M HA 0.757 5.237 4.480 0.000 0.000 0.304 101 M C -1.395 174.975 176.300 0.116 0.000 1.019 101 M CA -0.368 54.986 55.300 0.091 0.000 0.922 101 M CB 1.834 34.450 32.600 0.026 0.000 1.600 101 M HN 0.731 nan 8.290 nan 0.000 0.433 102 A N 3.195 126.111 122.820 0.160 0.000 2.374 102 A HA 0.916 5.236 4.320 0.000 0.000 0.317 102 A C -0.876 176.714 177.584 0.010 0.000 1.094 102 A CA -0.511 51.635 52.037 0.182 0.000 0.765 102 A CB 1.987 21.251 19.000 0.440 0.000 1.268 102 A HN 0.720 nan 8.150 nan 0.000 0.438 103 T N -0.165 114.265 114.554 -0.207 0.000 2.903 103 T HA 0.836 5.186 4.350 0.000 0.000 0.299 103 T C 0.253 174.491 174.700 -0.770 0.000 1.093 103 T CA 0.345 62.100 62.100 -0.576 0.000 1.002 103 T CB 1.950 70.655 68.868 -0.272 0.000 1.127 103 T HN 1.860 nan 8.240 nan 0.000 0.488 104 G N 1.324 109.389 108.800 -1.225 0.000 2.485 104 G HA2 0.493 4.453 3.960 0.000 0.000 0.182 104 G HA3 0.493 4.453 3.960 0.000 0.000 0.182 104 G C -1.971 172.776 174.900 -0.255 0.000 1.172 104 G CA -0.363 44.410 45.100 -0.547 0.000 0.996 104 G HN 0.548 nan 8.290 nan 0.000 0.496 105 E N 0.147 120.473 120.200 0.209 0.000 2.293 105 E HA 0.614 4.964 4.350 0.000 0.000 0.270 105 E C -0.786 175.948 176.600 0.224 0.000 0.879 105 E CA -0.699 55.789 56.400 0.147 0.000 0.756 105 E CB 1.825 31.520 29.700 -0.008 0.000 1.208 105 E HN 0.334 nan 8.360 nan 0.000 0.428 106 M N 2.794 122.406 119.600 0.020 0.000 2.238 106 M HA 0.457 4.937 4.480 0.000 0.000 0.350 106 M C -0.647 175.478 176.300 -0.292 0.000 1.138 106 M CA -0.565 54.719 55.300 -0.027 0.000 1.040 106 M CB 0.088 32.627 32.600 -0.101 0.000 1.639 106 M HN 0.334 nan 8.290 nan 0.000 0.451 107 F N 1.160 121.115 119.950 0.009 0.000 2.532 107 F HA 0.441 4.968 4.527 0.000 0.000 0.321 107 F C -0.740 175.100 175.800 0.066 0.000 1.089 107 F CA -0.614 57.398 58.000 0.021 0.000 0.926 107 F CB 1.653 40.654 39.000 0.002 0.000 1.168 107 F HN 0.626 nan 8.300 nan 0.000 0.459 108 W N 3.823 125.168 121.300 0.074 0.000 2.318 108 W HA 0.395 5.055 4.660 -0.000 0.000 0.315 108 W C 0.011 176.564 176.519 0.056 0.000 1.033 108 W CA -0.824 56.539 57.345 0.031 0.000 1.275 108 W CB 1.266 30.704 29.460 -0.037 0.000 1.250 108 W HN 0.579 nan 8.180 nan 0.000 0.421 109 T N 4.918 119.154 114.554 -0.532 0.000 3.558 109 T HA -0.148 4.202 4.350 0.000 0.000 0.391 109 T C 1.041 175.692 174.700 -0.082 0.000 0.766 109 T CA 1.866 63.701 62.100 -0.442 0.000 1.951 109 T CB -1.738 66.624 68.868 -0.842 0.000 1.743 109 T HN 1.723 nan 8.240 nan 0.000 0.688 110 G N -0.678 108.139 108.800 0.029 0.000 2.176 110 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 110 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 110 G C 0.094 175.164 174.900 0.283 0.000 0.979 110 G CA 0.127 45.267 45.100 0.066 0.000 0.641 110 G HN 0.926 nan 8.290 nan 0.000 0.530 111 T N 3.180 117.949 114.554 0.358 0.000 2.771 111 T HA 0.580 4.931 4.350 0.000 0.000 0.281 111 T C -2.556 172.252 174.700 0.181 0.000 0.982 111 T CA -1.092 61.189 62.100 0.302 0.000 0.978 111 T CB 2.593 71.601 68.868 0.233 0.000 0.930 111 T HN 0.076 nan 8.240 nan 0.000 0.447 112 P HA 0.175 nan 4.420 nan 0.000 0.271 112 P C 0.207 177.296 177.300 -0.352 0.000 1.226 112 P CA -0.090 62.705 63.100 -0.509 0.000 0.765 112 P CB 0.850 32.302 31.700 -0.413 0.000 0.835 113 V N 3.256 122.890 119.914 -0.467 0.000 2.721 113 V HA 0.158 4.278 4.120 0.000 0.000 0.236 113 V C 0.052 175.731 176.094 -0.691 0.000 1.116 113 V CA 1.184 63.113 62.300 -0.619 0.000 1.148 113 V CB -0.644 30.702 31.823 -0.795 0.000 0.886 113 V HN 0.434 nan 8.190 nan 0.000 0.490 114 Y N -1.526 118.650 120.300 -0.208 0.000 2.689 114 Y HA 0.605 5.155 4.550 0.000 0.000 0.333 114 Y C -0.196 175.639 175.900 -0.108 0.000 1.190 114 Y CA -1.765 56.254 58.100 -0.134 0.000 1.063 114 Y CB 0.704 39.116 38.460 -0.080 0.000 1.294 114 Y HN -0.253 nan 8.280 nan 0.000 0.466 115 K N 1.320 121.812 120.400 0.153 0.000 2.126 115 K HA 0.439 4.759 4.320 0.000 0.000 0.257 115 K C -1.008 175.725 176.600 0.221 0.000 1.007 115 K CA -0.281 56.059 56.287 0.089 0.000 0.928 115 K CB 0.866 33.366 32.500 0.001 0.000 1.013 115 K HN 0.696 nan 8.250 nan 0.000 0.473 116 F N -1.642 118.362 119.950 0.091 0.000 2.593 116 F HA 0.587 5.114 4.527 0.000 0.000 0.320 116 F C -0.964 174.873 175.800 0.062 0.000 1.060 116 F CA -1.204 56.878 58.000 0.136 0.000 0.940 116 F CB 1.200 40.338 39.000 0.231 0.000 1.268 116 F HN 0.369 nan 8.300 nan 0.000 0.475 117 C N 2.966 122.342 119.300 0.126 0.000 2.431 117 C HA 0.707 5.167 4.460 0.000 0.000 0.321 117 C C -1.106 173.969 174.990 0.141 0.000 1.202 117 C CA -0.028 58.997 59.018 0.012 0.000 1.398 117 C CB 1.004 28.720 27.740 -0.040 0.000 2.047 117 C HN 1.039 nan 8.230 nan 0.000 0.465 118 Q N 3.059 122.948 119.800 0.148 0.000 2.359 118 Q HA 0.741 5.081 4.340 0.000 0.000 0.274 118 Q C -0.802 175.141 176.000 -0.095 0.000 1.074 118 Q CA -0.194 55.619 55.803 0.016 0.000 0.810 118 Q CB 2.227 31.030 28.738 0.109 0.000 1.342 118 Q HN 0.828 nan 8.270 nan 0.000 0.427 119 T N -0.150 114.266 114.554 -0.230 0.000 2.893 119 T HA 0.738 5.088 4.350 0.000 0.000 0.291 119 T C -0.768 173.729 174.700 -0.339 0.000 1.028 119 T CA -0.514 61.486 62.100 -0.166 0.000 0.995 119 T CB 0.819 69.648 68.868 -0.065 0.000 1.051 119 T HN 0.361 nan 8.240 nan 0.000 0.470 120 F N 0.422 120.365 119.950 -0.012 0.000 2.561 120 F HA 0.692 5.219 4.527 0.000 0.000 0.321 120 F C -0.122 175.622 175.800 -0.094 0.000 1.065 120 F CA -1.379 56.575 58.000 -0.077 0.000 0.934 120 F CB 1.911 40.808 39.000 -0.171 0.000 1.215 120 F HN 0.432 nan 8.300 nan 0.000 0.471 121 I N 3.596 124.230 120.570 0.107 0.000 2.406 121 I HA 0.377 4.547 4.170 0.000 0.000 0.290 121 I C -1.069 175.019 176.117 -0.049 0.000 0.999 121 I CA -0.571 60.745 61.300 0.025 0.000 1.124 121 I CB 1.562 39.588 38.000 0.044 0.000 1.289 121 I HN 0.305 nan 8.210 nan 0.000 0.441 122 L N 6.797 127.951 121.223 -0.116 0.000 2.307 122 L HA 0.546 4.886 4.340 0.000 0.000 0.284 122 L C -0.645 176.300 176.870 0.125 0.000 1.023 122 L CA -0.593 54.180 54.840 -0.112 0.000 0.810 122 L CB 1.919 43.770 42.059 -0.346 0.000 1.231 122 L HN 0.439 nan 8.230 nan 0.000 0.423 123 L N 5.505 126.822 121.223 0.156 0.000 2.313 123 L HA 0.598 4.939 4.340 0.000 0.000 0.283 123 L C -2.316 174.581 176.870 0.045 0.000 1.013 123 L CA -1.700 53.220 54.840 0.133 0.000 0.816 123 L CB 2.638 44.727 42.059 0.049 0.000 1.236 123 L HN 0.306 nan 8.230 nan 0.000 0.419 124 P HA 0.088 nan 4.420 nan 0.000 0.269 124 P C -0.485 176.634 177.300 -0.301 0.000 1.215 124 P CA -0.141 62.617 63.100 -0.569 0.000 0.780 124 P CB 0.671 32.071 31.700 -0.500 0.000 0.898 125 S N 0.639 116.143 115.700 -0.326 0.000 2.593 125 S HA 0.070 4.540 4.470 0.000 0.000 0.269 125 S C 1.631 176.147 174.600 -0.140 0.000 1.334 125 S CA -0.071 58.021 58.200 -0.180 0.000 1.015 125 S CB 0.113 63.221 63.200 -0.153 0.000 0.912 125 S HN 0.578 nan 8.310 nan 0.000 0.541 126 S N 1.403 117.048 115.700 -0.092 0.000 2.447 126 S HA -0.114 4.356 4.470 0.000 0.000 0.233 126 S C 1.611 176.174 174.600 -0.061 0.000 1.006 126 S CA 0.912 59.071 58.200 -0.069 0.000 0.957 126 S CB -1.130 62.039 63.200 -0.051 0.000 0.773 126 S HN 0.808 nan 8.310 nan 0.000 0.507 127 N N 1.274 119.936 118.700 -0.064 0.000 2.245 127 N HA 0.513 5.254 4.740 0.000 0.000 0.185 127 N C 1.404 176.877 175.510 -0.062 0.000 1.036 127 N CA 0.983 54.003 53.050 -0.051 0.000 0.857 127 N CB -0.847 37.619 38.487 -0.036 0.000 1.015 127 N HN 0.658 nan 8.380 nan 0.000 0.436 128 G N -2.143 106.605 108.800 -0.087 0.000 3.178 128 G HA2 0.219 4.179 3.960 0.000 0.000 0.134 128 G HA3 0.219 4.179 3.960 0.000 0.000 0.134 128 G C 0.957 175.779 174.900 -0.131 0.000 1.143 128 G CA 1.083 46.128 45.100 -0.091 0.000 1.487 128 G HN 0.398 nan 8.290 nan 0.000 0.711 129 S N 0.845 116.502 115.700 -0.072 0.000 2.481 129 S HA 0.154 4.624 4.470 0.000 0.000 0.231 129 S C 1.338 175.906 174.600 -0.053 0.000 0.996 129 S CA 1.676 59.855 58.200 -0.036 0.000 0.942 129 S CB -0.438 62.777 63.200 0.025 0.000 0.768 129 S HN 1.003 nan 8.310 nan 0.000 0.520 130 T N -1.055 113.431 114.554 -0.114 0.000 2.927 130 T HA 0.661 5.011 4.350 0.000 0.000 0.281 130 T C -0.549 173.984 174.700 -0.278 0.000 0.998 130 T CA -0.658 61.413 62.100 -0.049 0.000 1.019 130 T CB 0.892 69.765 68.868 0.009 0.000 1.061 130 T HN -0.004 nan 8.240 nan 0.000 0.518 131 F N 0.176 120.108 119.950 -0.030 0.000 2.546 131 F HA 0.559 5.086 4.527 0.000 0.000 0.320 131 F C -0.038 175.703 175.800 -0.099 0.000 1.076 131 F CA -0.867 57.084 58.000 -0.083 0.000 0.928 131 F CB 2.193 41.107 39.000 -0.145 0.000 1.189 131 F HN 0.546 nan 8.300 nan 0.000 0.465 132 D N 1.968 122.390 120.400 0.037 0.000 2.342 132 D HA 0.440 5.080 4.640 0.000 0.000 0.243 132 D C -0.330 175.933 176.300 -0.062 0.000 1.019 132 D CA -0.265 53.725 54.000 -0.015 0.000 0.864 132 D CB 2.321 43.113 40.800 -0.014 0.000 1.315 132 D HN 0.260 nan 8.370 nan 0.000 0.468 133 I N 1.345 121.839 120.570 -0.127 0.000 2.452 133 I HA 0.032 4.202 4.170 0.000 0.000 0.287 133 I C 1.699 177.838 176.117 0.037 0.000 1.079 133 I CA 0.101 61.303 61.300 -0.164 0.000 1.387 133 I CB 0.787 38.543 38.000 -0.406 0.000 1.404 133 I HN 0.420 nan 8.210 nan 0.000 0.522 134 T N 1.210 115.802 114.554 0.063 0.000 3.037 134 T HA 0.199 4.549 4.350 0.000 0.000 0.251 134 T C 0.637 175.421 174.700 0.141 0.000 1.079 134 T CA 0.025 62.192 62.100 0.111 0.000 1.067 134 T CB 0.061 68.971 68.868 0.070 0.000 0.948 134 T HN 0.541 nan 8.240 nan 0.000 0.496 135 N N 1.386 120.172 118.700 0.142 0.000 2.369 135 N HA 0.385 5.125 4.740 0.000 0.000 0.287 135 N C -2.408 173.197 175.510 0.159 0.000 1.067 135 N CA -0.353 52.776 53.050 0.132 0.000 0.888 135 N CB 2.584 41.112 38.487 0.069 0.000 1.616 135 N HN 0.198 nan 8.380 nan 0.000 0.482 136 D N 2.408 122.900 120.400 0.152 0.000 2.855 136 D HA 0.474 5.114 4.640 0.000 0.000 0.241 136 D C -1.221 175.058 176.300 -0.035 0.000 1.277 136 D CA -0.232 53.804 54.000 0.059 0.000 0.918 136 D CB 1.234 42.258 40.800 0.374 0.000 1.462 136 D HN 0.399 nan 8.370 nan 0.000 0.559 137 I N 4.340 124.818 120.570 -0.154 0.000 2.447 137 I HA 0.485 4.655 4.170 0.000 0.000 0.287 137 I C -0.495 175.492 176.117 -0.217 0.000 1.023 137 I CA -0.954 60.253 61.300 -0.154 0.000 1.083 137 I CB 2.204 40.133 38.000 -0.118 0.000 1.245 137 I HN 0.366 nan 8.210 nan 0.000 0.434 138 I N 6.053 126.456 120.570 -0.277 0.000 2.533 138 I HA 0.516 4.686 4.170 0.000 0.000 0.290 138 I C -1.158 174.700 176.117 -0.432 0.000 1.056 138 I CA -0.487 60.618 61.300 -0.325 0.000 1.057 138 I CB 1.379 39.135 38.000 -0.407 0.000 1.240 138 I HN 0.506 nan 8.210 nan 0.000 0.423 139 R N 6.330 126.672 120.500 -0.264 0.000 2.494 139 R HA 0.446 4.786 4.340 0.000 0.000 0.305 139 R C -1.620 174.635 176.300 -0.075 0.000 0.959 139 R CA -0.669 55.275 56.100 -0.261 0.000 0.864 139 R CB 1.633 31.855 30.300 -0.130 0.000 1.159 139 R HN 0.405 nan 8.270 nan 0.000 0.446 140 F N 4.366 124.182 119.950 -0.224 0.000 2.411 140 F HA 0.423 4.950 4.527 0.000 0.000 0.355 140 F C 1.078 176.700 175.800 -0.297 0.000 1.117 140 F CA -1.271 56.541 58.000 -0.313 0.000 1.139 140 F CB 0.346 38.888 39.000 -0.764 0.000 1.120 140 F HN 0.321 nan 8.300 nan 0.000 0.493 141 I N -0.847 119.754 120.570 0.051 0.000 2.646 141 I HA 0.615 4.785 4.170 0.000 0.000 0.299 141 I C 0.119 176.292 176.117 0.094 0.000 1.036 141 I CA -0.951 60.364 61.300 0.025 0.000 1.074 141 I CB 1.971 39.980 38.000 0.014 0.000 1.258 141 I HN 0.394 nan 8.210 nan 0.000 0.430 142 S N 3.824 119.575 115.700 0.085 0.000 2.558 142 S HA 0.121 4.592 4.470 0.000 0.000 0.288 142 S C 0.380 175.027 174.600 0.077 0.000 1.318 142 S CA -0.234 58.038 58.200 0.121 0.000 1.056 142 S CB -0.116 63.130 63.200 0.076 0.000 0.853 142 S HN 0.763 nan 8.310 nan 0.000 0.505 143 N N 0.000 118.740 118.700 0.067 0.000 1.763 143 N HA 0.000 4.740 4.740 0.000 0.000 0.220 143 N CA 0.000 53.061 53.050 0.018 0.000 0.885 143 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 143 N HN 0.000 nan 8.380 nan 0.000 0.667