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 1fq9_1_B DATA FIRST_RESID 16 DATA SEQUENCE HFKDPKRLYC KNGGFFLRIH PDGRVDGVRE KSDPHIKLQL QAEERGVVSI DATA SEQUENCE KGVSANRYLA MKEDGRLLAS KSVTDECFFF ERLESNNYNT YRSRKYTSWY DATA SEQUENCE VALKRTGQYK LGSKTGPGQK AILFLPMSA 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.300 175.328 -0.047 0.000 0.993 16 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 16 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 17 F N 3.874 123.941 119.950 0.195 0.000 2.293 17 F HA 0.097 4.624 4.527 -0.000 0.000 0.300 17 F C 1.819 177.761 175.800 0.236 0.000 1.086 17 F CA 1.487 59.592 58.000 0.176 0.000 1.375 17 F CB -0.584 38.468 39.000 0.085 0.000 1.045 17 F HN 0.426 nan 8.300 nan 0.000 0.516 18 K N 0.435 120.526 120.400 -0.516 0.000 2.262 18 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 18 K C 0.672 177.092 176.600 -0.299 0.000 1.049 18 K CA 1.012 56.996 56.287 -0.505 0.000 0.979 18 K CB -0.999 31.045 32.500 -0.761 0.000 0.773 18 K HN 0.381 nan 8.250 nan 0.000 0.474 19 D N 0.623 120.849 120.400 -0.291 0.000 2.357 19 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 19 D C -2.339 173.912 176.300 -0.082 0.000 1.153 19 D CA -1.704 52.174 54.000 -0.203 0.000 0.918 19 D CB 1.258 41.958 40.800 -0.167 0.000 1.181 19 D HN 0.072 nan 8.370 nan 0.000 0.435 20 P HA 0.192 nan 4.420 nan 0.000 0.273 20 P C -0.529 176.756 177.300 -0.025 0.000 1.250 20 P CA -0.121 62.950 63.100 -0.048 0.000 0.793 20 P CB 0.865 32.525 31.700 -0.066 0.000 1.011 21 K N 0.560 120.952 120.400 -0.014 0.000 2.480 21 K HA 0.551 4.871 4.320 -0.000 0.000 0.258 21 K C -0.499 176.102 176.600 0.002 0.000 0.990 21 K CA -0.886 55.408 56.287 0.012 0.000 0.857 21 K CB 2.467 35.001 32.500 0.055 0.000 1.384 21 K HN 0.300 nan 8.250 nan 0.000 0.446 22 R N 1.028 121.549 120.500 0.036 0.000 2.589 22 R HA 0.471 4.811 4.340 -0.000 0.000 0.293 22 R C -0.678 175.765 176.300 0.240 0.000 0.963 22 R CA -0.807 55.325 56.100 0.055 0.000 0.905 22 R CB 1.087 31.326 30.300 -0.102 0.000 1.144 22 R HN 0.346 nan 8.270 nan 0.000 0.459 23 L N 3.690 125.102 121.223 0.314 0.000 2.297 23 L HA 0.290 4.630 4.340 -0.000 0.000 0.277 23 L C -0.896 176.366 176.870 0.652 0.000 1.040 23 L CA -0.765 54.327 54.840 0.420 0.000 0.867 23 L CB 0.472 42.636 42.059 0.175 0.000 1.244 23 L HN 0.550 nan 8.230 nan 0.000 0.433 24 Y N 3.880 124.457 120.300 0.462 0.000 2.486 24 Y HA 0.148 4.698 4.550 -0.000 0.000 0.348 24 Y C 0.311 176.276 175.900 0.108 0.000 1.000 24 Y CA -0.463 57.734 58.100 0.161 0.000 1.253 24 Y CB 0.748 39.220 38.460 0.019 0.000 1.140 24 Y HN 0.610 nan 8.280 nan 0.000 0.526 25 C N 8.213 127.353 119.300 -0.267 0.000 2.499 25 C HA 0.176 4.636 4.460 -0.000 0.000 0.386 25 C C 1.879 176.602 174.990 -0.446 0.000 1.293 25 C CA -0.524 58.134 59.018 -0.600 0.000 1.884 25 C CB -0.622 26.643 27.740 -0.792 0.000 2.509 25 C HN 1.151 nan 8.230 nan 0.000 0.566 26 K N 3.974 124.242 120.400 -0.219 0.000 2.160 26 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 26 K C 0.814 177.310 176.600 -0.174 0.000 1.047 26 K CA 1.649 57.880 56.287 -0.094 0.000 0.930 26 K CB -0.216 32.056 32.500 -0.381 0.000 0.720 26 K HN 0.814 nan 8.250 nan 0.000 0.450 27 N N -0.090 118.467 118.700 -0.239 0.000 2.819 27 N HA 0.071 4.811 4.740 -0.000 0.000 0.284 27 N C -0.078 175.408 175.510 -0.041 0.000 1.196 27 N CA 0.853 53.814 53.050 -0.148 0.000 1.114 27 N CB 0.211 38.600 38.487 -0.163 0.000 1.437 27 N HN 0.426 nan 8.380 nan 0.000 0.518 28 G N 1.275 110.052 108.800 -0.039 0.000 2.176 28 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.232 28 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.232 28 G C 0.760 175.489 174.900 -0.285 0.000 0.986 28 G CA -0.115 45.000 45.100 0.024 0.000 0.643 28 G HN 1.240 nan 8.290 nan 0.000 0.522 29 G N -1.068 107.422 108.800 -0.517 0.000 2.176 29 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.252 29 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.252 29 G C 0.192 174.381 174.900 -1.185 0.000 1.024 29 G CA 0.444 44.854 45.100 -1.150 0.000 0.755 29 G HN 1.236 nan 8.290 nan 0.000 0.507 30 F N -0.201 119.329 119.950 -0.701 0.000 2.410 30 F HA 0.662 5.189 4.527 0.000 0.000 0.348 30 F C 0.790 176.358 175.800 -0.387 0.000 1.106 30 F CA -0.910 56.840 58.000 -0.416 0.000 1.163 30 F CB 0.631 39.516 39.000 -0.191 0.000 1.129 30 F HN -0.002 nan 8.300 nan 0.000 0.516 31 F N 3.652 123.644 119.950 0.070 0.000 2.396 31 F HA 0.280 4.807 4.527 -0.000 0.000 0.343 31 F C 0.151 176.048 175.800 0.162 0.000 1.104 31 F CA -0.831 57.244 58.000 0.125 0.000 1.161 31 F CB 0.715 39.781 39.000 0.108 0.000 1.146 31 F HN 0.183 nan 8.300 nan 0.000 0.522 32 L N 5.310 126.768 121.223 0.392 0.000 2.513 32 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 32 L C -0.028 176.920 176.870 0.130 0.000 1.187 32 L CA 0.331 55.316 54.840 0.241 0.000 0.895 32 L CB -0.041 42.096 42.059 0.129 0.000 1.147 32 L HN 0.706 nan 8.230 nan 0.000 0.483 33 R N 5.814 126.355 120.500 0.067 0.000 2.686 33 R HA 0.582 4.922 4.340 -0.000 0.000 0.286 33 R C -1.609 174.614 176.300 -0.128 0.000 0.969 33 R CA -0.853 55.227 56.100 -0.033 0.000 0.898 33 R CB 1.252 31.514 30.300 -0.064 0.000 1.183 33 R HN 0.642 nan 8.270 nan 0.000 0.456 34 I N 4.929 125.417 120.570 -0.137 0.000 2.355 34 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 34 I C 0.140 176.138 176.117 -0.199 0.000 0.999 34 I CA -0.704 60.517 61.300 -0.131 0.000 1.163 34 I CB 1.006 38.956 38.000 -0.085 0.000 1.316 34 I HN 0.595 nan 8.210 nan 0.000 0.454 35 H N 7.225 126.234 119.070 -0.103 0.000 2.615 35 H HA 0.167 4.723 4.556 -0.000 0.000 0.363 35 H C -1.507 173.678 175.328 -0.238 0.000 1.148 35 H CA -1.432 54.455 56.048 -0.268 0.000 1.401 35 H CB 0.968 30.633 29.762 -0.162 0.000 1.461 35 H HN 0.269 nan 8.280 nan 0.000 0.588 36 P HA -0.126 nan 4.420 nan 0.000 0.222 36 P C 0.734 178.020 177.300 -0.024 0.000 1.147 36 P CA 1.378 64.428 63.100 -0.083 0.000 0.790 36 P CB 0.181 31.837 31.700 -0.074 0.000 0.780 37 D N -2.495 117.896 120.400 -0.015 0.000 2.355 37 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 37 D C 1.449 177.760 176.300 0.018 0.000 1.004 37 D CA 0.764 54.761 54.000 -0.005 0.000 0.880 37 D CB -0.668 40.115 40.800 -0.029 0.000 0.911 37 D HN 0.169 nan 8.370 nan 0.000 0.528 38 G N -0.222 108.601 108.800 0.038 0.000 2.218 38 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 38 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 38 G C 0.345 175.291 174.900 0.077 0.000 0.994 38 G CA -0.249 44.879 45.100 0.046 0.000 0.637 38 G HN 0.385 nan 8.290 nan 0.000 0.505 39 R N -0.008 120.564 120.500 0.119 0.000 2.643 39 R HA 0.479 4.819 4.340 -0.000 0.000 0.270 39 R C -0.278 176.167 176.300 0.242 0.000 1.061 39 R CA 0.293 56.504 56.100 0.185 0.000 1.107 39 R CB 1.139 31.538 30.300 0.166 0.000 0.999 39 R HN 0.124 nan 8.270 nan 0.000 0.460 40 V N 3.238 123.287 119.914 0.226 0.000 2.638 40 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 40 V C -0.457 175.798 176.094 0.270 0.000 1.052 40 V CA -0.578 61.820 62.300 0.163 0.000 0.885 40 V CB 1.655 33.504 31.823 0.045 0.000 0.999 40 V HN 1.012 nan 8.190 nan 0.000 0.424 41 D N 2.972 123.481 120.400 0.181 0.000 3.145 41 D HA 0.579 5.219 4.640 -0.000 0.000 0.345 41 D C -0.230 176.148 176.300 0.130 0.000 1.391 41 D CA -0.133 53.970 54.000 0.173 0.000 0.930 41 D CB 1.417 42.319 40.800 0.169 0.000 1.451 41 D HN 0.749 nan 8.370 nan 0.000 0.555 42 G N -1.316 107.553 108.800 0.114 0.000 2.533 42 G HA2 0.664 4.624 3.960 -0.000 0.000 0.304 42 G HA3 0.664 4.624 3.960 -0.000 0.000 0.304 42 G C -0.996 174.137 174.900 0.388 0.000 1.263 42 G CA -0.729 44.510 45.100 0.231 0.000 0.964 42 G HN 1.009 nan 8.290 nan 0.000 0.479 43 V N -0.752 119.415 119.914 0.422 0.000 2.808 43 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 43 V C 0.719 176.959 176.094 0.244 0.000 1.099 43 V CA -1.075 61.435 62.300 0.350 0.000 0.920 43 V CB 1.866 33.837 31.823 0.247 0.000 1.014 43 V HN 0.790 nan 8.190 nan 0.000 0.425 44 R N 0.231 120.726 120.500 -0.009 0.000 2.153 44 R HA 0.049 4.389 4.340 -0.000 0.000 0.218 44 R C 0.559 176.967 176.300 0.180 0.000 1.072 44 R CA 0.431 56.432 56.100 -0.164 0.000 0.990 44 R CB 0.331 30.395 30.300 -0.392 0.000 0.889 44 R HN 0.881 nan 8.270 nan 0.000 0.452 45 E N 2.354 122.661 120.200 0.179 0.000 2.292 45 E HA -0.073 4.277 4.350 -0.000 0.000 0.265 45 E C 0.608 177.320 176.600 0.187 0.000 1.093 45 E CA 0.421 56.920 56.400 0.165 0.000 0.922 45 E CB 0.742 30.499 29.700 0.096 0.000 1.001 45 E HN -0.071 nan 8.360 nan 0.000 0.444 46 K N 2.511 123.022 120.400 0.185 0.000 2.360 46 K HA -0.110 4.210 4.320 -0.000 0.000 0.201 46 K C 1.098 177.603 176.600 -0.157 0.000 1.046 46 K CA 1.243 57.479 56.287 -0.086 0.000 0.945 46 K CB 0.071 32.593 32.500 0.036 0.000 0.750 46 K HN 0.539 nan 8.250 nan 0.000 0.464 47 S N -0.103 115.562 115.700 -0.058 0.000 2.593 47 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 47 S C 0.383 174.935 174.600 -0.080 0.000 0.966 47 S CA -0.401 57.757 58.200 -0.070 0.000 0.914 47 S CB -0.080 63.099 63.200 -0.035 0.000 0.776 47 S HN 0.225 nan 8.310 nan 0.000 0.523 48 D N 3.595 123.956 120.400 -0.065 0.000 2.525 48 D HA 0.010 4.650 4.640 -0.000 0.000 0.235 48 D C -1.301 174.910 176.300 -0.148 0.000 1.137 48 D CA -0.799 53.166 54.000 -0.059 0.000 0.868 48 D CB 1.271 42.076 40.800 0.008 0.000 1.180 48 D HN 0.160 nan 8.370 nan 0.000 0.465 49 P HA -0.056 nan 4.420 nan 0.000 0.245 49 P C 0.203 177.155 177.300 -0.580 0.000 1.212 49 P CA 0.706 63.554 63.100 -0.420 0.000 0.774 49 P CB 0.256 31.649 31.700 -0.511 0.000 0.999 50 H N -0.291 118.744 119.070 -0.059 0.000 2.567 50 H HA 0.281 4.837 4.556 -0.000 0.000 0.267 50 H C 1.447 176.713 175.328 -0.104 0.000 1.148 50 H CA -0.079 55.918 56.048 -0.085 0.000 1.031 50 H CB 0.190 29.886 29.762 -0.110 0.000 1.691 50 H HN 0.300 nan 8.280 nan 0.000 0.588 51 I N -2.432 118.108 120.570 -0.050 0.000 4.018 51 I HA 0.269 4.439 4.170 -0.000 0.000 0.337 51 I C 0.352 176.415 176.117 -0.089 0.000 1.327 51 I CA -0.211 61.053 61.300 -0.060 0.000 1.100 51 I CB 0.291 38.223 38.000 -0.113 0.000 1.025 51 I HN -0.235 nan 8.210 nan 0.000 0.396 52 K N 3.221 123.563 120.400 -0.097 0.000 2.310 52 K HA 0.512 4.832 4.320 -0.000 0.000 0.290 52 K C -0.867 175.686 176.600 -0.079 0.000 1.077 52 K CA -0.133 56.098 56.287 -0.093 0.000 0.922 52 K CB 0.739 33.181 32.500 -0.097 0.000 1.057 52 K HN 0.316 nan 8.250 nan 0.000 0.479 53 L N 2.559 123.736 121.223 -0.075 0.000 2.334 53 L HA 0.387 4.727 4.340 -0.000 0.000 0.276 53 L C -0.281 176.545 176.870 -0.073 0.000 1.014 53 L CA -1.158 53.628 54.840 -0.091 0.000 0.815 53 L CB 1.511 43.503 42.059 -0.111 0.000 1.268 53 L HN 0.377 nan 8.230 nan 0.000 0.428 54 Q N 3.126 122.876 119.800 -0.083 0.000 2.431 54 Q HA 0.460 4.800 4.340 -0.000 0.000 0.249 54 Q C -1.251 174.742 176.000 -0.012 0.000 1.025 54 Q CA -0.134 55.643 55.803 -0.043 0.000 0.835 54 Q CB 0.919 29.627 28.738 -0.050 0.000 1.207 54 Q HN 0.497 nan 8.270 nan 0.000 0.490 55 L N 2.948 124.190 121.223 0.031 0.000 2.290 55 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 55 L C -0.047 176.906 176.870 0.139 0.000 1.078 55 L CA -0.730 54.156 54.840 0.078 0.000 0.815 55 L CB 0.980 43.098 42.059 0.098 0.000 1.162 55 L HN 0.547 nan 8.230 nan 0.000 0.435 56 Q N 2.579 122.480 119.800 0.167 0.000 2.365 56 Q HA 0.675 5.015 4.340 -0.000 0.000 0.269 56 Q C -1.064 175.047 176.000 0.186 0.000 1.061 56 Q CA -0.423 55.491 55.803 0.185 0.000 0.816 56 Q CB 2.251 31.106 28.738 0.195 0.000 1.325 56 Q HN 0.724 nan 8.270 nan 0.000 0.446 57 A N 2.617 125.525 122.820 0.146 0.000 2.309 57 A HA 0.454 4.774 4.320 -0.000 0.000 0.298 57 A C 0.162 177.783 177.584 0.061 0.000 1.165 57 A CA -0.328 51.774 52.037 0.108 0.000 0.821 57 A CB 0.869 19.911 19.000 0.069 0.000 1.102 57 A HN 0.899 nan 8.150 nan 0.000 0.500 58 E N 0.687 120.889 120.200 0.003 0.000 2.460 58 E HA 0.152 4.502 4.350 -0.000 0.000 0.200 58 E C 0.019 176.550 176.600 -0.115 0.000 1.011 58 E CA 0.991 57.322 56.400 -0.115 0.000 0.912 58 E CB 0.141 29.605 29.700 -0.393 0.000 0.953 58 E HN 0.829 nan 8.360 nan 0.000 0.494 59 E N -1.808 118.358 120.200 -0.056 0.000 2.352 59 E HA 0.152 4.502 4.350 -0.000 0.000 0.278 59 E C -1.099 175.503 176.600 0.004 0.000 1.197 59 E CA -0.918 55.459 56.400 -0.038 0.000 0.931 59 E CB -0.061 29.601 29.700 -0.064 0.000 1.237 59 E HN -0.129 nan 8.360 nan 0.000 0.417 60 R N 0.432 120.934 120.500 0.003 0.000 2.695 60 R HA 0.076 4.416 4.340 -0.000 0.000 0.304 60 R C 1.117 177.452 176.300 0.060 0.000 0.836 60 R CA 2.079 58.191 56.100 0.019 0.000 1.135 60 R CB -0.470 29.831 30.300 0.002 0.000 0.882 60 R HN 0.958 nan 8.270 nan 0.000 0.413 61 G N 1.530 110.376 108.800 0.078 0.000 2.189 61 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 61 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 61 G C 0.038 175.083 174.900 0.241 0.000 0.975 61 G CA 0.279 45.459 45.100 0.133 0.000 0.644 61 G HN 0.473 nan 8.290 nan 0.000 0.537 62 V N 0.831 120.856 119.914 0.185 0.000 2.487 62 V HA 0.765 4.885 4.120 -0.000 0.000 0.298 62 V C 0.481 176.677 176.094 0.169 0.000 1.028 62 V CA -0.299 62.107 62.300 0.177 0.000 0.860 62 V CB 1.698 33.550 31.823 0.049 0.000 0.991 62 V HN 1.125 nan 8.190 nan 0.000 0.427 63 V N 1.693 121.772 119.914 0.276 0.000 3.074 63 V HA 0.982 5.102 4.120 -0.000 0.000 0.314 63 V C -0.125 176.248 176.094 0.464 0.000 1.117 63 V CA -0.593 61.898 62.300 0.318 0.000 1.014 63 V CB 2.190 34.201 31.823 0.313 0.000 1.057 63 V HN 0.943 nan 8.190 nan 0.000 0.438 64 S N 1.524 117.481 115.700 0.429 0.000 2.578 64 S HA 0.832 5.302 4.470 -0.000 0.000 0.301 64 S C -0.725 174.037 174.600 0.270 0.000 1.091 64 S CA -0.740 57.737 58.200 0.462 0.000 1.032 64 S CB 1.415 64.927 63.200 0.520 0.000 1.064 64 S HN 0.834 nan 8.310 nan 0.000 0.508 65 I N 1.640 122.312 120.570 0.170 0.000 2.439 65 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 65 I C -0.382 175.654 176.117 -0.135 0.000 1.021 65 I CA -0.418 60.846 61.300 -0.059 0.000 1.091 65 I CB 1.849 39.685 38.000 -0.273 0.000 1.242 65 I HN 0.677 nan 8.210 nan 0.000 0.439 66 K N 5.066 125.326 120.400 -0.234 0.000 2.307 66 K HA 0.567 4.887 4.320 -0.000 0.000 0.263 66 K C 0.045 176.469 176.600 -0.292 0.000 0.973 66 K CA -0.535 55.472 56.287 -0.468 0.000 0.846 66 K CB 1.666 33.761 32.500 -0.675 0.000 1.100 66 K HN 0.744 nan 8.250 nan 0.000 0.438 67 G N 2.785 111.433 108.800 -0.254 0.000 2.356 67 G HA2 0.094 4.054 3.960 -0.000 0.000 0.273 67 G HA3 0.094 4.054 3.960 -0.000 0.000 0.273 67 G C 0.948 175.770 174.900 -0.130 0.000 1.213 67 G CA -0.590 44.422 45.100 -0.146 0.000 0.955 67 G HN 0.518 nan 8.290 nan 0.000 0.454 68 V N 2.927 122.783 119.914 -0.096 0.000 2.255 68 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 68 V C 3.134 179.207 176.094 -0.035 0.000 1.051 68 V CA 2.756 65.011 62.300 -0.074 0.000 1.018 68 V CB -0.531 31.252 31.823 -0.066 0.000 0.641 68 V HN 0.887 nan 8.190 nan 0.000 0.445 69 S N 0.996 116.699 115.700 0.006 0.000 2.357 69 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 69 S C 2.065 176.716 174.600 0.085 0.000 1.031 69 S CA 1.213 59.451 58.200 0.064 0.000 0.982 69 S CB -0.580 62.694 63.200 0.124 0.000 0.853 69 S HN 0.560 nan 8.310 nan 0.000 0.458 70 A N 1.875 124.741 122.820 0.076 0.000 2.121 70 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 70 A C 1.167 178.748 177.584 -0.004 0.000 1.154 70 A CA 1.020 53.068 52.037 0.017 0.000 0.679 70 A CB -1.289 17.695 19.000 -0.026 0.000 0.795 70 A HN 0.802 nan 8.150 nan 0.000 0.458 71 N N -1.010 117.672 118.700 -0.030 0.000 2.705 71 N HA -0.185 4.555 4.740 -0.000 0.000 0.255 71 N C -0.309 175.187 175.510 -0.023 0.000 1.008 71 N CA 1.168 54.194 53.050 -0.040 0.000 0.742 71 N CB -1.039 37.453 38.487 0.009 0.000 0.906 71 N HN 0.707 nan 8.380 nan 0.000 0.541 72 R N -0.068 120.375 120.500 -0.095 0.000 2.817 72 R HA 0.463 4.803 4.340 -0.000 0.000 0.268 72 R C -1.228 174.970 176.300 -0.170 0.000 1.027 72 R CA -0.718 55.382 56.100 -0.001 0.000 0.928 72 R CB 0.963 31.277 30.300 0.024 0.000 1.228 72 R HN 0.094 nan 8.270 nan 0.000 0.469 73 Y N 0.703 120.990 120.300 -0.022 0.000 2.352 73 Y HA 0.327 4.877 4.550 0.000 0.000 0.339 73 Y C -0.157 175.731 175.900 -0.021 0.000 0.992 73 Y CA -0.984 57.100 58.100 -0.026 0.000 1.100 73 Y CB 1.307 39.738 38.460 -0.049 0.000 1.192 73 Y HN 0.320 nan 8.280 nan 0.000 0.458 74 L N 3.850 125.122 121.223 0.082 0.000 2.433 74 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 74 L C -0.212 176.802 176.870 0.240 0.000 1.128 74 L CA 0.187 55.062 54.840 0.059 0.000 0.875 74 L CB -0.661 41.329 42.059 -0.115 0.000 1.171 74 L HN 0.694 nan 8.230 nan 0.000 0.463 75 A N 6.583 129.506 122.820 0.171 0.000 2.386 75 A HA 0.686 5.006 4.320 -0.000 0.000 0.311 75 A C -0.767 176.906 177.584 0.149 0.000 1.068 75 A CA -0.695 51.429 52.037 0.145 0.000 0.743 75 A CB 1.249 20.251 19.000 0.003 0.000 1.258 75 A HN 0.775 nan 8.150 nan 0.000 0.429 76 M N 3.125 122.825 119.600 0.167 0.000 2.101 76 M HA 0.370 4.850 4.480 -0.000 0.000 0.340 76 M C -0.523 175.956 176.300 0.297 0.000 1.057 76 M CA -0.692 54.744 55.300 0.226 0.000 0.984 76 M CB 0.772 33.592 32.600 0.366 0.000 1.560 76 M HN 0.597 nan 8.290 nan 0.000 0.435 77 K N 2.935 123.479 120.400 0.239 0.000 2.118 77 K HA 0.069 4.389 4.320 -0.000 0.000 0.240 77 K C 0.935 177.671 176.600 0.227 0.000 1.035 77 K CA -0.032 56.405 56.287 0.249 0.000 0.899 77 K CB 0.245 32.814 32.500 0.115 0.000 1.085 77 K HN 0.812 nan 8.250 nan 0.000 0.498 78 E N 0.841 121.024 120.200 -0.028 0.000 2.118 78 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 78 E C 0.619 177.171 176.600 -0.081 0.000 0.992 78 E CA 1.792 57.888 56.400 -0.507 0.000 0.804 78 E CB -0.160 29.363 29.700 -0.295 0.000 0.741 78 E HN 0.571 nan 8.360 nan 0.000 0.458 79 D N 0.323 120.738 120.400 0.026 0.000 2.348 79 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 79 D C 1.372 177.640 176.300 -0.054 0.000 0.970 79 D CA 0.925 54.943 54.000 0.030 0.000 0.889 79 D CB 0.007 40.814 40.800 0.011 0.000 0.912 79 D HN 0.451 nan 8.370 nan 0.000 0.524 80 G N 0.951 109.805 108.800 0.090 0.000 2.130 80 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 80 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 80 G C 0.067 174.970 174.900 0.006 0.000 0.999 80 G CA -0.036 45.046 45.100 -0.030 0.000 0.686 80 G HN 0.737 nan 8.290 nan 0.000 0.515 81 R N -0.262 120.260 120.500 0.037 0.000 2.540 81 R HA 0.834 5.174 4.340 -0.000 0.000 0.287 81 R C 0.077 176.228 176.300 -0.249 0.000 0.980 81 R CA -0.987 55.082 56.100 -0.051 0.000 0.966 81 R CB 1.367 31.736 30.300 0.115 0.000 1.106 81 R HN 0.173 nan 8.270 nan 0.000 0.480 82 L N 2.725 123.466 121.223 -0.803 0.000 2.375 82 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 82 L C -0.437 176.257 176.870 -0.294 0.000 1.058 82 L CA -1.198 53.332 54.840 -0.517 0.000 0.803 82 L CB 1.196 42.871 42.059 -0.640 0.000 1.212 82 L HN 0.751 nan 8.230 nan 0.000 0.451 83 L N -0.251 120.907 121.223 -0.108 0.000 3.055 83 L HA 0.793 5.133 4.340 -0.000 0.000 0.260 83 L C -1.488 175.388 176.870 0.010 0.000 0.986 83 L CA -0.720 54.109 54.840 -0.018 0.000 1.009 83 L CB 1.574 43.640 42.059 0.012 0.000 1.508 83 L HN 0.527 nan 8.230 nan 0.000 0.407 84 A N 1.047 123.883 122.820 0.027 0.000 2.285 84 A HA 0.804 5.124 4.320 -0.000 0.000 0.310 84 A C -0.117 177.502 177.584 0.059 0.000 1.266 84 A CA -0.037 52.025 52.037 0.041 0.000 0.832 84 A CB 1.084 20.094 19.000 0.016 0.000 1.163 84 A HN 1.033 nan 8.150 nan 0.000 0.499 85 S N 1.095 116.843 115.700 0.080 0.000 2.593 85 S HA 0.229 4.699 4.470 -0.000 0.000 0.269 85 S C 1.241 175.917 174.600 0.127 0.000 1.334 85 S CA -0.135 58.107 58.200 0.070 0.000 1.015 85 S CB 0.975 64.188 63.200 0.021 0.000 0.912 85 S HN 0.682 nan 8.310 nan 0.000 0.541 86 K N 1.660 122.111 120.400 0.084 0.000 2.243 86 K HA 0.129 4.449 4.320 -0.000 0.000 0.201 86 K C 0.280 176.950 176.600 0.117 0.000 1.051 86 K CA 0.727 57.077 56.287 0.106 0.000 0.970 86 K CB -0.065 32.470 32.500 0.058 0.000 0.755 86 K HN 0.628 nan 8.250 nan 0.000 0.465 87 S N -0.950 114.761 115.700 0.018 0.000 2.568 87 S HA 0.535 5.005 4.470 -0.000 0.000 0.293 87 S C -0.427 174.019 174.600 -0.256 0.000 1.089 87 S CA -1.186 56.954 58.200 -0.101 0.000 0.945 87 S CB 1.855 65.013 63.200 -0.069 0.000 1.077 87 S HN -0.146 nan 8.310 nan 0.000 0.485 88 V N 2.222 121.856 119.914 -0.467 0.000 2.843 88 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 88 V C 0.939 176.845 176.094 -0.314 0.000 1.065 88 V CA 0.284 62.263 62.300 -0.535 0.000 1.116 88 V CB 0.667 32.154 31.823 -0.560 0.000 0.968 88 V HN 1.191 nan 8.190 nan 0.000 0.487 89 T N -0.777 113.552 114.554 -0.374 0.000 2.864 89 T HA 0.347 4.697 4.350 -0.000 0.000 0.299 89 T C 0.336 174.795 174.700 -0.402 0.000 1.166 89 T CA -0.146 61.793 62.100 -0.268 0.000 1.007 89 T CB 1.697 70.450 68.868 -0.191 0.000 1.219 89 T HN 0.705 nan 8.240 nan 0.000 0.506 90 D N -0.146 120.127 120.400 -0.213 0.000 2.403 90 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 90 D C 0.992 177.079 176.300 -0.354 0.000 0.995 90 D CA 0.723 54.630 54.000 -0.156 0.000 0.928 90 D CB -0.105 40.657 40.800 -0.064 0.000 0.887 90 D HN 0.766 nan 8.370 nan 0.000 0.529 91 E N -0.962 118.981 120.200 -0.430 0.000 2.476 91 E HA 0.129 4.479 4.350 -0.000 0.000 0.196 91 E C 0.242 176.497 176.600 -0.575 0.000 1.029 91 E CA -0.200 55.921 56.400 -0.465 0.000 0.896 91 E CB 0.352 29.904 29.700 -0.248 0.000 1.012 91 E HN 0.372 nan 8.360 nan 0.000 0.475 92 C N 0.957 119.796 119.300 -0.768 0.000 2.778 92 C HA 0.302 4.762 4.460 -0.000 0.000 0.294 92 C C -0.186 174.403 174.990 -0.669 0.000 1.331 92 C CA -0.580 58.082 59.018 -0.593 0.000 1.741 92 C CB -1.317 26.126 27.740 -0.494 0.000 2.106 92 C HN 0.120 nan 8.230 nan 0.000 0.603 93 F N 0.644 120.272 119.950 -0.536 0.000 2.458 93 F HA 0.684 5.211 4.527 -0.000 0.000 0.336 93 F C -0.182 175.154 175.800 -0.773 0.000 1.114 93 F CA -1.497 56.258 58.000 -0.407 0.000 0.987 93 F CB 0.507 39.322 39.000 -0.307 0.000 1.130 93 F HN -0.002 nan 8.300 nan 0.000 0.458 94 F N 1.389 121.376 119.950 0.062 0.000 2.603 94 F HA 0.515 5.042 4.527 0.000 0.000 0.317 94 F C -0.700 175.098 175.800 -0.003 0.000 1.066 94 F CA -1.235 56.749 58.000 -0.028 0.000 0.941 94 F CB 1.577 40.667 39.000 0.150 0.000 1.291 94 F HN 0.184 nan 8.300 nan 0.000 0.472 95 F N 1.456 121.557 119.950 0.253 0.000 2.404 95 F HA 0.184 4.711 4.527 -0.000 0.000 0.359 95 F C 0.530 176.388 175.800 0.097 0.000 1.134 95 F CA -0.429 57.649 58.000 0.129 0.000 1.160 95 F CB 0.530 39.562 39.000 0.052 0.000 1.186 95 F HN 0.450 nan 8.300 nan 0.000 0.526 96 E N 5.498 125.851 120.200 0.255 0.000 2.259 96 E HA 0.226 4.576 4.350 -0.000 0.000 0.281 96 E C -0.536 176.061 176.600 -0.006 0.000 1.037 96 E CA -0.565 55.823 56.400 -0.021 0.000 0.854 96 E CB 0.806 30.559 29.700 0.089 0.000 1.051 96 E HN 0.585 nan 8.360 nan 0.000 0.409 97 R N 5.024 125.474 120.500 -0.083 0.000 2.532 97 R HA 0.221 4.561 4.340 -0.000 0.000 0.297 97 R C -1.451 174.847 176.300 -0.003 0.000 0.984 97 R CA -0.890 55.209 56.100 -0.002 0.000 0.884 97 R CB 0.919 31.252 30.300 0.056 0.000 1.182 97 R HN 0.471 nan 8.270 nan 0.000 0.442 98 L N 4.863 126.097 121.223 0.018 0.000 2.385 98 L HA 0.254 4.594 4.340 -0.000 0.000 0.285 98 L C -0.172 176.729 176.870 0.051 0.000 1.125 98 L CA 0.232 55.095 54.840 0.038 0.000 0.890 98 L CB 0.318 42.397 42.059 0.033 0.000 1.251 98 L HN 0.582 nan 8.230 nan 0.000 0.445 99 E N 1.924 122.170 120.200 0.078 0.000 2.428 99 E HA 0.017 4.367 4.350 -0.000 0.000 0.257 99 E C 1.215 177.860 176.600 0.074 0.000 1.197 99 E CA 0.678 57.127 56.400 0.082 0.000 0.974 99 E CB 0.575 30.337 29.700 0.104 0.000 0.976 99 E HN 0.720 nan 8.360 nan 0.000 0.463 100 S N 0.475 116.213 115.700 0.063 0.000 2.507 100 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 100 S C 0.908 175.548 174.600 0.067 0.000 0.988 100 S CA 0.906 59.138 58.200 0.053 0.000 0.944 100 S CB -0.286 62.938 63.200 0.040 0.000 0.762 100 S HN 0.488 nan 8.310 nan 0.000 0.526 101 N N 1.437 120.200 118.700 0.104 0.000 2.336 101 N HA 0.084 4.824 4.740 -0.000 0.000 0.189 101 N C -0.041 175.566 175.510 0.161 0.000 1.113 101 N CA 0.121 53.260 53.050 0.149 0.000 0.858 101 N CB -0.730 37.880 38.487 0.205 0.000 0.970 101 N HN 0.299 nan 8.380 nan 0.000 0.471 102 N N -1.439 117.320 118.700 0.099 0.000 2.901 102 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 102 N C -1.320 174.145 175.510 -0.076 0.000 1.044 102 N CA 0.576 53.628 53.050 0.003 0.000 0.847 102 N CB -1.639 36.811 38.487 -0.060 0.000 1.127 102 N HN 0.417 nan 8.380 nan 0.000 0.562 103 Y N 0.524 120.859 120.300 0.058 0.000 2.534 103 Y HA 0.516 5.066 4.550 -0.000 0.000 0.329 103 Y C 0.963 176.920 175.900 0.096 0.000 1.154 103 Y CA -0.611 57.544 58.100 0.090 0.000 1.192 103 Y CB 1.010 39.516 38.460 0.076 0.000 1.275 103 Y HN -0.120 nan 8.280 nan 0.000 0.491 104 N N -0.155 118.734 118.700 0.316 0.000 2.430 104 N HA 0.492 5.232 4.740 -0.000 0.000 0.298 104 N C -1.205 174.411 175.510 0.177 0.000 1.130 104 N CA -0.585 52.560 53.050 0.158 0.000 0.894 104 N CB 1.657 40.213 38.487 0.115 0.000 1.209 104 N HN 0.593 nan 8.380 nan 0.000 0.503 105 T N -1.485 113.052 114.554 -0.029 0.000 2.881 105 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 105 T C -1.216 173.431 174.700 -0.089 0.000 1.000 105 T CA -0.594 61.586 62.100 0.135 0.000 0.978 105 T CB 0.319 69.340 68.868 0.255 0.000 0.997 105 T HN 0.262 nan 8.240 nan 0.000 0.443 106 Y N 1.851 122.354 120.300 0.339 0.000 2.717 106 Y HA 0.467 5.017 4.550 -0.000 0.000 0.329 106 Y C 0.865 176.974 175.900 0.348 0.000 1.017 106 Y CA -0.997 57.231 58.100 0.214 0.000 1.275 106 Y CB 0.900 39.261 38.460 -0.165 0.000 1.109 106 Y HN 0.583 nan 8.280 nan 0.000 0.511 107 R N 1.905 122.623 120.500 0.363 0.000 2.254 107 R HA 0.307 4.647 4.340 -0.000 0.000 0.318 107 R C 0.143 176.551 176.300 0.180 0.000 1.031 107 R CA -0.300 55.848 56.100 0.080 0.000 0.905 107 R CB 0.806 30.989 30.300 -0.193 0.000 1.050 107 R HN 0.569 nan 8.270 nan 0.000 0.456 108 S N 3.058 118.856 115.700 0.163 0.000 2.546 108 S HA -0.031 4.439 4.470 -0.000 0.000 0.290 108 S C 1.273 175.636 174.600 -0.395 0.000 1.262 108 S CA -0.034 58.071 58.200 -0.157 0.000 1.083 108 S CB 0.551 63.692 63.200 -0.098 0.000 0.859 108 S HN 0.793 nan 8.310 nan 0.000 0.495 109 R N 3.488 123.585 120.500 -0.672 0.000 2.189 109 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 109 R C 1.930 177.922 176.300 -0.513 0.000 1.092 109 R CA 1.457 57.059 56.100 -0.829 0.000 0.989 109 R CB -0.068 29.686 30.300 -0.911 0.000 0.876 109 R HN 0.588 nan 8.270 nan 0.000 0.457 110 K N -0.415 119.625 120.400 -0.601 0.000 1.995 110 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 110 K C 0.017 176.223 176.600 -0.657 0.000 1.041 110 K CA 1.196 57.054 56.287 -0.714 0.000 0.942 110 K CB 0.015 31.825 32.500 -1.150 0.000 0.731 110 K HN 0.082 nan 8.250 nan 0.000 0.439 111 Y N 2.061 122.156 120.300 -0.341 0.000 2.826 111 Y HA 0.137 4.687 4.550 -0.000 0.000 0.371 111 Y C 0.725 176.323 175.900 -0.504 0.000 1.252 111 Y CA -0.285 57.480 58.100 -0.557 0.000 1.813 111 Y CB -0.987 36.967 38.460 -0.843 0.000 1.913 111 Y HN 0.209 nan 8.280 nan 0.000 0.447 112 T N -3.956 110.457 114.554 -0.234 0.000 3.000 112 T HA -0.266 4.084 4.350 -0.000 0.000 0.265 112 T C 1.335 175.973 174.700 -0.103 0.000 1.166 112 T CA 1.926 63.958 62.100 -0.112 0.000 1.118 112 T CB -0.268 68.594 68.868 -0.009 0.000 0.777 112 T HN 0.397 nan 8.240 nan 0.000 0.598 113 S N -0.728 114.857 115.700 -0.191 0.000 2.559 113 S HA 0.295 4.765 4.470 -0.000 0.000 0.226 113 S C -0.422 174.340 174.600 0.271 0.000 1.000 113 S CA -0.849 57.349 58.200 -0.003 0.000 0.948 113 S CB 0.200 63.433 63.200 0.056 0.000 0.870 113 S HN 0.544 nan 8.310 nan 0.000 0.497 114 W N 0.921 122.227 121.300 0.009 0.000 2.639 114 W HA 0.637 5.297 4.660 -0.000 0.000 0.347 114 W C -0.595 175.940 176.519 0.027 0.000 1.067 114 W CA -1.868 55.539 57.345 0.102 0.000 1.218 114 W CB -0.018 29.544 29.460 0.169 0.000 1.393 114 W HN -0.012 nan 8.180 nan 0.000 0.557 115 Y N -0.499 120.063 120.300 0.437 0.000 2.621 115 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 115 Y C 0.227 176.321 175.900 0.323 0.000 1.074 115 Y CA -1.475 56.844 58.100 0.365 0.000 1.149 115 Y CB 0.627 39.272 38.460 0.307 0.000 1.302 115 Y HN -0.074 nan 8.280 nan 0.000 0.501 116 V N 1.705 121.900 119.914 0.468 0.000 2.498 116 V HA 0.755 4.875 4.120 -0.000 0.000 0.279 116 V C -0.050 176.311 176.094 0.444 0.000 1.048 116 V CA -0.251 62.203 62.300 0.257 0.000 0.967 116 V CB 0.416 32.180 31.823 -0.098 0.000 0.988 116 V HN 0.842 nan 8.190 nan 0.000 0.473 117 A N 5.275 128.337 122.820 0.403 0.000 2.612 117 A HA 0.867 5.187 4.320 -0.000 0.000 0.293 117 A C -1.551 176.213 177.584 0.300 0.000 1.075 117 A CA -0.588 51.704 52.037 0.425 0.000 0.680 117 A CB 1.461 20.611 19.000 0.249 0.000 1.279 117 A HN 0.661 nan 8.150 nan 0.000 0.411 118 L N 1.091 122.400 121.223 0.144 0.000 2.362 118 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 118 L C 0.001 176.813 176.870 -0.096 0.000 1.002 118 L CA -0.815 54.042 54.840 0.029 0.000 0.818 118 L CB 2.299 44.354 42.059 -0.007 0.000 1.298 118 L HN 0.800 nan 8.230 nan 0.000 0.420 119 K N 0.930 121.234 120.400 -0.160 0.000 2.102 119 K HA 0.224 4.544 4.320 -0.000 0.000 0.244 119 K C 0.740 177.175 176.600 -0.276 0.000 1.021 119 K CA -0.594 55.581 56.287 -0.186 0.000 0.913 119 K CB 0.806 33.193 32.500 -0.189 0.000 1.062 119 K HN 0.556 nan 8.250 nan 0.000 0.485 120 R N -0.262 120.132 120.500 -0.177 0.000 2.346 120 R HA -0.044 4.296 4.340 -0.000 0.000 0.199 120 R C 0.594 176.804 176.300 -0.149 0.000 1.015 120 R CA 1.119 57.163 56.100 -0.095 0.000 1.058 120 R CB -0.557 29.729 30.300 -0.024 0.000 0.921 120 R HN 0.589 nan 8.270 nan 0.000 0.475 121 T N -4.202 110.140 114.554 -0.355 0.000 3.044 121 T HA 0.331 4.681 4.350 -0.000 0.000 0.260 121 T C 1.247 175.564 174.700 -0.637 0.000 1.019 121 T CA 0.062 61.965 62.100 -0.328 0.000 0.921 121 T CB 0.999 69.751 68.868 -0.193 0.000 1.053 121 T HN 0.377 nan 8.240 nan 0.000 0.533 122 G N 1.051 109.035 108.800 -1.361 0.000 2.157 122 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 122 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 122 G C -0.185 174.438 174.900 -0.462 0.000 0.979 122 G CA -0.242 44.081 45.100 -1.295 0.000 0.650 122 G HN 0.590 nan 8.290 nan 0.000 0.529 123 Q N -0.507 119.073 119.800 -0.368 0.000 2.301 123 Q HA 0.581 4.921 4.340 -0.000 0.000 0.267 123 Q C 0.573 176.474 176.000 -0.165 0.000 1.035 123 Q CA -0.888 54.776 55.803 -0.231 0.000 0.856 123 Q CB 1.273 29.843 28.738 -0.281 0.000 1.337 123 Q HN 0.574 nan 8.270 nan 0.000 0.450 124 Y N -0.539 119.729 120.300 -0.053 0.000 2.178 124 Y HA 0.368 4.918 4.550 -0.000 0.000 0.356 124 Y C -0.020 175.861 175.900 -0.030 0.000 1.297 124 Y CA -0.536 57.555 58.100 -0.015 0.000 1.664 124 Y CB 0.448 38.925 38.460 0.027 0.000 1.449 124 Y HN 0.432 nan 8.280 nan 0.000 0.648 125 K N 1.467 122.087 120.400 0.367 0.000 2.426 125 K HA 0.400 4.720 4.320 -0.000 0.000 0.254 125 K C -1.419 175.340 176.600 0.266 0.000 0.936 125 K CA -0.674 55.726 56.287 0.188 0.000 0.801 125 K CB 1.010 33.560 32.500 0.084 0.000 1.139 125 K HN 0.876 nan 8.250 nan 0.000 0.424 126 L N 4.097 125.417 121.223 0.162 0.000 2.601 126 L HA -0.055 4.285 4.340 -0.000 0.000 0.277 126 L C 1.782 178.567 176.870 -0.140 0.000 1.219 126 L CA 0.394 55.258 54.840 0.040 0.000 0.915 126 L CB 0.372 42.391 42.059 -0.067 0.000 1.160 126 L HN 1.081 nan 8.230 nan 0.000 0.494 127 G N 1.937 110.628 108.800 -0.182 0.000 2.505 127 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.220 127 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.220 127 G C 1.560 175.852 174.900 -1.014 0.000 1.145 127 G CA 1.020 45.977 45.100 -0.238 0.000 0.761 127 G HN 0.780 nan 8.290 nan 0.000 0.571 128 S N -0.416 114.332 115.700 -1.587 0.000 2.493 128 S HA -0.007 4.463 4.470 -0.000 0.000 0.243 128 S C 1.783 176.062 174.600 -0.534 0.000 0.991 128 S CA 1.439 58.799 58.200 -1.400 0.000 0.957 128 S CB -0.024 62.643 63.200 -0.889 0.000 0.756 128 S HN 0.403 nan 8.310 nan 0.000 0.521 129 K N 1.636 121.826 120.400 -0.351 0.000 2.374 129 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 129 K C 0.237 176.809 176.600 -0.046 0.000 1.040 129 K CA 0.289 56.492 56.287 -0.139 0.000 1.085 129 K CB 0.741 33.181 32.500 -0.100 0.000 0.873 129 K HN 0.631 nan 8.250 nan 0.000 0.539 130 T N -1.488 113.058 114.554 -0.013 0.000 2.913 130 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 130 T C 0.350 175.175 174.700 0.208 0.000 1.008 130 T CA -0.657 61.524 62.100 0.135 0.000 1.067 130 T CB 2.012 71.059 68.868 0.300 0.000 0.996 130 T HN 0.115 nan 8.240 nan 0.000 0.513 131 G N 1.745 110.633 108.800 0.148 0.000 2.720 131 G HA2 0.560 4.520 3.960 -0.000 0.000 0.295 131 G HA3 0.560 4.520 3.960 -0.000 0.000 0.295 131 G C -2.213 172.689 174.900 0.003 0.000 1.437 131 G CA -1.367 43.822 45.100 0.148 0.000 0.886 131 G HN 0.420 nan 8.290 nan 0.000 0.509 132 P HA -0.176 nan 4.420 nan 0.000 0.218 132 P C 1.702 178.962 177.300 -0.066 0.000 1.154 132 P CA 2.046 65.127 63.100 -0.031 0.000 0.872 132 P CB 0.128 31.880 31.700 0.087 0.000 0.790 133 G N -1.104 107.678 108.800 -0.030 0.000 2.813 133 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.209 133 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.209 133 G C 0.854 175.714 174.900 -0.068 0.000 1.150 133 G CA -0.097 44.978 45.100 -0.040 0.000 0.785 133 G HN 0.354 nan 8.290 nan 0.000 0.535 134 Q N -0.378 119.370 119.800 -0.086 0.000 2.340 134 Q HA 0.237 4.577 4.340 -0.000 0.000 0.249 134 Q C 1.103 177.019 176.000 -0.141 0.000 0.957 134 Q CA -0.213 55.532 55.803 -0.097 0.000 0.882 134 Q CB 1.374 30.067 28.738 -0.076 0.000 1.235 134 Q HN 0.221 nan 8.270 nan 0.000 0.439 135 K N 1.339 121.654 120.400 -0.142 0.000 2.305 135 K HA -0.000 4.320 4.320 -0.000 0.000 0.199 135 K C 1.540 178.012 176.600 -0.213 0.000 1.047 135 K CA 0.900 57.071 56.287 -0.194 0.000 0.976 135 K CB 0.090 32.490 32.500 -0.165 0.000 0.765 135 K HN 0.686 nan 8.250 nan 0.000 0.474 136 A N 1.780 124.506 122.820 -0.155 0.000 2.015 136 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 136 A C 1.991 179.491 177.584 -0.139 0.000 1.163 136 A CA 1.315 53.263 52.037 -0.148 0.000 0.646 136 A CB -0.675 18.286 19.000 -0.066 0.000 0.806 136 A HN 0.555 nan 8.150 nan 0.000 0.448 137 I N -2.617 117.900 120.570 -0.087 0.000 2.761 137 I HA 0.137 4.307 4.170 -0.000 0.000 0.261 137 I C 0.162 176.353 176.117 0.124 0.000 1.198 137 I CA 0.063 61.395 61.300 0.054 0.000 1.482 137 I CB -0.356 37.518 38.000 -0.211 0.000 1.100 137 I HN 0.025 nan 8.210 nan 0.000 0.445 138 L N 2.030 123.181 121.223 -0.120 0.000 2.410 138 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 138 L C -0.899 175.956 176.870 -0.024 0.000 1.144 138 L CA 0.166 54.986 54.840 -0.033 0.000 0.863 138 L CB 0.063 41.901 42.059 -0.369 0.000 1.140 138 L HN 0.026 nan 8.230 nan 0.000 0.463 139 F N 3.323 123.489 119.950 0.359 0.000 2.576 139 F HA 0.526 5.053 4.527 0.000 0.000 0.313 139 F C -0.415 175.637 175.800 0.419 0.000 1.078 139 F CA -0.760 57.483 58.000 0.406 0.000 0.921 139 F CB 1.891 41.131 39.000 0.400 0.000 1.232 139 F HN 0.137 nan 8.300 nan 0.000 0.459 140 L N 5.570 127.124 121.223 0.552 0.000 2.316 140 L HA 0.536 4.876 4.340 -0.000 0.000 0.280 140 L C -2.367 174.688 176.870 0.308 0.000 1.006 140 L CA -2.569 52.447 54.840 0.293 0.000 0.836 140 L CB 1.345 43.478 42.059 0.123 0.000 1.221 140 L HN 0.223 nan 8.230 nan 0.000 0.418 141 P HA 0.222 nan 4.420 nan 0.000 0.276 141 P C -1.103 176.291 177.300 0.156 0.000 1.230 141 P CA -0.204 63.028 63.100 0.220 0.000 0.776 141 P CB 0.915 32.735 31.700 0.200 0.000 0.888 142 M N 1.553 121.248 119.600 0.158 0.000 2.393 142 M HA 0.243 4.723 4.480 -0.000 0.000 0.299 142 M C 0.629 176.969 176.300 0.067 0.000 1.103 142 M CA -0.727 54.639 55.300 0.110 0.000 0.910 142 M CB 2.461 35.155 32.600 0.156 0.000 1.659 142 M HN 0.306 nan 8.290 nan 0.000 0.445 143 S N 1.681 117.406 115.700 0.042 0.000 2.572 143 S HA 0.729 5.199 4.470 -0.000 0.000 0.267 143 S C -0.140 174.453 174.600 -0.010 0.000 1.361 143 S CA -0.237 57.976 58.200 0.020 0.000 1.009 143 S CB 0.885 64.096 63.200 0.018 0.000 0.888 143 S HN 0.911 nan 8.310 nan 0.000 0.553 144 A N 0.000 122.804 122.820 -0.027 0.000 2.254 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 144 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 144 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486