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 2z65_1_C DATA FIRST_RESID 19 DATA SEQUENCE QKQYWVCNSS DASISYTYcD KMQYPISINV NPCIELKGSK GLLHIFYIPR DATA SEQUENCE RDLKQLYFNL YITVNTMNLP KRKEVIcRGS DDDYSFcRAL KGETVNTTIS DATA SEQUENCE FSFKGIKFSK GKYKCVVEAI SGSPEEMLFc LEFVILHQPN 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 19 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 19 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 20 K N 1.660 122.042 120.400 -0.030 0.000 2.316 20 K HA 0.246 4.566 4.320 -0.001 0.000 0.289 20 K C 0.038 176.457 176.600 -0.302 0.000 1.070 20 K CA 0.154 56.332 56.287 -0.181 0.000 0.928 20 K CB 0.867 33.252 32.500 -0.191 0.000 1.039 20 K HN 0.050 nan 8.250 nan 0.000 0.480 21 Q N 2.041 121.634 119.800 -0.345 0.000 2.306 21 Q HA 0.227 4.567 4.340 -0.001 0.000 0.241 21 Q C -0.931 174.703 176.000 -0.610 0.000 0.948 21 Q CA -0.341 55.264 55.803 -0.330 0.000 0.886 21 Q CB 0.771 29.401 28.738 -0.180 0.000 1.227 21 Q HN 0.453 nan 8.270 nan 0.000 0.457 22 Y N 0.071 120.083 120.300 -0.480 0.000 2.338 22 Y HA 0.195 4.745 4.550 -0.001 0.000 0.333 22 Y C -0.837 174.853 175.900 -0.349 0.000 0.968 22 Y CA -0.925 56.867 58.100 -0.514 0.000 1.123 22 Y CB 0.956 38.806 38.460 -1.016 0.000 1.165 22 Y HN 0.640 nan 8.280 nan 0.000 0.452 23 W N 4.925 126.142 121.300 -0.138 0.000 2.345 23 W HA 0.478 5.138 4.660 -0.001 0.000 0.308 23 W C -0.560 175.960 176.519 0.001 0.000 1.273 23 W CA -0.259 57.044 57.345 -0.070 0.000 1.243 23 W CB 0.859 30.288 29.460 -0.053 0.000 1.260 23 W HN 0.471 nan 8.180 nan 0.000 0.509 24 V N 5.026 124.560 119.914 -0.633 0.000 2.398 24 V HA 0.003 4.123 4.120 -0.001 0.000 0.236 24 V C 0.527 175.908 176.094 -1.189 0.000 1.054 24 V CA 1.298 63.237 62.300 -0.602 0.000 1.060 24 V CB -0.465 31.225 31.823 -0.222 0.000 0.707 24 V HN 0.728 nan 8.190 nan 0.000 0.480 25 C N -0.010 118.645 119.300 -1.074 0.000 2.817 25 C HA 0.551 5.010 4.460 -0.001 0.000 0.385 25 C C -0.585 174.275 174.990 -0.217 0.000 1.050 25 C CA -1.446 57.107 59.018 -0.774 0.000 1.245 25 C CB -0.279 27.264 27.740 -0.329 0.000 1.706 25 C HN 0.362 nan 8.230 nan 0.000 0.488 26 N N 1.836 120.748 118.700 0.352 0.000 2.444 26 N HA 0.710 5.449 4.740 -0.001 0.000 0.255 26 N C 0.200 175.859 175.510 0.248 0.000 1.255 26 N CA 0.879 54.225 53.050 0.493 0.000 0.933 26 N CB 1.622 40.491 38.487 0.637 0.000 1.143 26 N HN 1.181 nan 8.380 nan 0.000 0.453 27 S N -1.301 114.513 115.700 0.190 0.000 2.661 27 S HA 0.277 4.746 4.470 -0.001 0.000 0.268 27 S C 0.950 175.629 174.600 0.131 0.000 1.162 27 S CA 0.005 58.289 58.200 0.139 0.000 0.817 27 S CB 0.295 63.559 63.200 0.106 0.000 1.141 27 S HN 0.476 nan 8.310 nan 0.000 0.477 28 S N 0.736 116.505 115.700 0.114 0.000 2.344 28 S HA -0.109 4.361 4.470 -0.001 0.000 0.217 28 S C 0.906 175.594 174.600 0.146 0.000 1.033 28 S CA 1.929 60.196 58.200 0.111 0.000 1.017 28 S CB -1.347 61.910 63.200 0.094 0.000 0.941 28 S HN 0.736 nan 8.310 nan 0.000 0.430 29 D N 2.002 122.501 120.400 0.164 0.000 2.363 29 D HA 0.617 5.257 4.640 -0.001 0.000 0.226 29 D C 0.422 176.911 176.300 0.315 0.000 1.020 29 D CA 0.948 55.101 54.000 0.254 0.000 0.892 29 D CB 0.598 41.508 40.800 0.183 0.000 0.900 29 D HN 0.642 nan 8.370 nan 0.000 0.531 30 A N -1.007 121.946 122.820 0.221 0.000 2.515 30 A HA 0.646 4.966 4.320 -0.001 0.000 0.292 30 A C -1.417 176.262 177.584 0.158 0.000 1.065 30 A CA -0.807 51.343 52.037 0.188 0.000 0.641 30 A CB 0.883 19.918 19.000 0.058 0.000 1.306 30 A HN -0.047 nan 8.150 nan 0.000 0.441 31 S N -0.136 115.654 115.700 0.149 0.000 2.571 31 S HA 0.728 5.197 4.470 -0.001 0.000 0.284 31 S C -0.818 173.840 174.600 0.098 0.000 1.128 31 S CA -0.379 57.912 58.200 0.152 0.000 0.970 31 S CB 1.116 64.441 63.200 0.209 0.000 1.039 31 S HN 0.658 nan 8.310 nan 0.000 0.485 32 I N 2.742 123.330 120.570 0.029 0.000 2.460 32 I HA 0.696 4.865 4.170 -0.001 0.000 0.298 32 I C 0.251 176.357 176.117 -0.018 0.000 0.989 32 I CA -0.213 61.095 61.300 0.014 0.000 1.173 32 I CB 1.896 39.887 38.000 -0.015 0.000 1.338 32 I HN 0.891 nan 8.210 nan 0.000 0.456 33 S N 4.282 119.982 115.700 -0.001 0.000 2.615 33 S HA 0.726 5.195 4.470 -0.001 0.000 0.269 33 S C -1.296 173.205 174.600 -0.165 0.000 1.161 33 S CA -0.839 57.318 58.200 -0.071 0.000 0.817 33 S CB 1.960 65.152 63.200 -0.013 0.000 1.131 33 S HN 0.664 nan 8.310 nan 0.000 0.467 34 Y N -1.718 118.361 120.300 -0.369 0.000 2.625 34 Y HA 0.892 5.442 4.550 -0.001 0.000 0.338 34 Y C -0.965 174.802 175.900 -0.221 0.000 1.123 34 Y CA -0.955 56.825 58.100 -0.532 0.000 1.046 34 Y CB 1.313 39.011 38.460 -1.269 0.000 1.299 34 Y HN 0.769 nan 8.280 nan 0.000 0.464 35 T N 0.943 115.468 114.554 -0.048 0.000 2.903 35 T HA 0.385 4.734 4.350 -0.001 0.000 0.299 35 T C -1.357 173.356 174.700 0.023 0.000 1.093 35 T CA -0.885 61.234 62.100 0.032 0.000 1.002 35 T CB 0.950 69.850 68.868 0.053 0.000 1.127 35 T HN 0.549 nan 8.240 nan 0.000 0.488 36 Y N 0.598 120.985 120.300 0.145 0.000 2.457 36 Y HA 0.213 4.763 4.550 -0.001 0.000 0.341 36 Y C 1.695 177.640 175.900 0.074 0.000 1.240 36 Y CA -0.274 57.885 58.100 0.097 0.000 1.437 36 Y CB 0.183 38.680 38.460 0.063 0.000 1.328 36 Y HN 0.813 nan 8.280 nan 0.000 0.588 37 c N -1.159 117.580 118.600 0.232 0.000 3.240 37 c HA 0.346 4.916 4.570 -0.001 0.000 0.271 37 c C -0.754 173.406 174.090 0.115 0.000 1.534 37 c CA -0.684 55.728 56.329 0.137 0.000 1.796 37 c CB -1.451 41.116 42.510 0.095 0.000 2.892 37 c HN 0.749 nan 8.230 nan 0.000 0.566 38 D N 0.124 120.609 120.400 0.142 0.000 2.738 38 D HA 0.243 4.883 4.640 -0.001 0.000 0.237 38 D C 0.345 176.639 176.300 -0.010 0.000 1.123 38 D CA -0.585 53.457 54.000 0.070 0.000 0.856 38 D CB 1.220 42.077 40.800 0.095 0.000 1.552 38 D HN 0.022 nan 8.370 nan 0.000 0.480 39 K N 0.301 120.679 120.400 -0.037 0.000 2.089 39 K HA -0.098 4.222 4.320 -0.001 0.000 0.210 39 K C 1.259 177.763 176.600 -0.160 0.000 1.048 39 K CA 1.246 57.490 56.287 -0.072 0.000 0.926 39 K CB -0.324 32.148 32.500 -0.047 0.000 0.714 39 K HN 0.591 nan 8.250 nan 0.000 0.448 40 M N 1.144 120.596 119.600 -0.247 0.000 2.120 40 M HA 0.156 4.636 4.480 -0.001 0.000 0.354 40 M C -1.079 174.815 176.300 -0.678 0.000 1.287 40 M CA 0.337 55.332 55.300 -0.508 0.000 1.103 40 M CB 1.152 33.334 32.600 -0.696 0.000 1.623 40 M HN -0.066 nan 8.290 nan 0.000 0.471 41 Q N 4.186 123.571 119.800 -0.692 0.000 2.834 41 Q HA 0.377 4.716 4.340 -0.001 0.000 0.271 41 Q C -1.572 174.002 176.000 -0.710 0.000 1.196 41 Q CA -0.165 55.040 55.803 -0.996 0.000 1.063 41 Q CB -0.014 28.168 28.738 -0.926 0.000 1.265 41 Q HN 0.677 nan 8.270 nan 0.000 0.526 42 Y N 1.558 121.736 120.300 -0.203 0.000 2.359 42 Y HA 0.231 4.780 4.550 -0.001 0.000 0.330 42 Y C -1.782 174.219 175.900 0.168 0.000 1.143 42 Y CA -2.651 55.457 58.100 0.014 0.000 1.318 42 Y CB 0.442 38.978 38.460 0.127 0.000 1.234 42 Y HN 0.351 nan 8.280 nan 0.000 0.522 43 P HA 0.247 nan 4.420 nan 0.000 0.276 43 P C -0.884 176.558 177.300 0.236 0.000 1.230 43 P CA 0.089 63.329 63.100 0.234 0.000 0.776 43 P CB 0.734 32.525 31.700 0.152 0.000 0.888 44 I N 0.601 121.255 120.570 0.140 0.000 2.607 44 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 44 I C -0.326 175.810 176.117 0.032 0.000 1.129 44 I CA -0.648 60.694 61.300 0.069 0.000 1.042 44 I CB 2.265 40.112 38.000 -0.254 0.000 1.242 44 I HN 0.072 nan 8.210 nan 0.000 0.421 45 S N 6.463 122.235 115.700 0.120 0.000 2.457 45 S HA 0.646 5.116 4.470 -0.001 0.000 0.289 45 S C -0.287 174.351 174.600 0.063 0.000 1.163 45 S CA -0.425 57.850 58.200 0.124 0.000 1.078 45 S CB 0.717 64.042 63.200 0.208 0.000 0.987 45 S HN 0.365 nan 8.310 nan 0.000 0.482 46 I N 3.835 124.416 120.570 0.018 0.000 2.439 46 I HA 0.357 4.527 4.170 -0.001 0.000 0.283 46 I C -1.166 174.951 176.117 -0.000 0.000 1.023 46 I CA -0.715 60.568 61.300 -0.028 0.000 1.100 46 I CB 1.565 39.472 38.000 -0.156 0.000 1.238 46 I HN 0.447 nan 8.210 nan 0.000 0.445 47 N N 5.608 124.331 118.700 0.037 0.000 2.346 47 N HA 0.498 5.237 4.740 -0.001 0.000 0.289 47 N C -1.013 174.533 175.510 0.060 0.000 1.027 47 N CA -0.461 52.599 53.050 0.016 0.000 0.864 47 N CB 2.817 41.300 38.487 -0.007 0.000 1.370 47 N HN 0.133 nan 8.380 nan 0.000 0.481 48 V N 2.126 122.050 119.914 0.017 0.000 2.350 48 V HA 0.476 4.595 4.120 -0.001 0.000 0.285 48 V C -0.527 175.638 176.094 0.118 0.000 1.014 48 V CA -0.764 61.593 62.300 0.095 0.000 0.831 48 V CB 0.857 32.681 31.823 0.001 0.000 1.000 48 V HN 0.763 nan 8.190 nan 0.000 0.433 49 N N 7.070 125.874 118.700 0.174 0.000 2.540 49 N HA 0.543 5.282 4.740 -0.001 0.000 0.275 49 N C -2.665 172.880 175.510 0.058 0.000 1.053 49 N CA -1.238 51.870 53.050 0.097 0.000 0.876 49 N CB 2.944 41.469 38.487 0.064 0.000 1.284 49 N HN 0.338 nan 8.380 nan 0.000 0.518 50 P HA 0.139 nan 4.420 nan 0.000 0.279 50 P C -0.079 177.298 177.300 0.130 0.000 1.282 50 P CA -0.540 62.605 63.100 0.074 0.000 0.788 50 P CB 0.744 32.476 31.700 0.054 0.000 1.139 51 C N 0.950 120.306 119.300 0.093 0.000 2.652 51 C HA 0.201 4.661 4.460 -0.001 0.000 0.412 51 C C 1.002 176.053 174.990 0.101 0.000 1.294 51 C CA -0.701 58.364 59.018 0.078 0.000 2.127 51 C CB -1.432 26.331 27.740 0.039 0.000 2.691 51 C HN 0.321 nan 8.230 nan 0.000 0.615 52 I N 4.894 125.497 120.570 0.055 0.000 2.919 52 I HA -0.008 4.162 4.170 -0.001 0.000 0.299 52 I C 0.752 176.893 176.117 0.040 0.000 1.221 52 I CA 1.260 62.573 61.300 0.022 0.000 1.424 52 I CB -0.463 37.404 38.000 -0.222 0.000 1.358 52 I HN 0.717 nan 8.210 nan 0.000 0.551 53 E N 6.694 126.956 120.200 0.103 0.000 2.146 53 E HA 0.197 4.547 4.350 -0.001 0.000 0.282 53 E C 0.851 177.518 176.600 0.111 0.000 0.989 53 E CA -0.491 55.966 56.400 0.095 0.000 0.799 53 E CB 1.503 31.264 29.700 0.101 0.000 1.088 53 E HN 0.496 nan 8.360 nan 0.000 0.397 54 L N 3.382 124.620 121.223 0.026 0.000 2.353 54 L HA -0.186 4.153 4.340 -0.001 0.000 0.220 54 L C 1.971 178.872 176.870 0.051 0.000 1.133 54 L CA 1.314 56.146 54.840 -0.012 0.000 0.798 54 L CB -0.379 41.471 42.059 -0.348 0.000 0.922 54 L HN 0.472 nan 8.230 nan 0.000 0.445 55 K N -0.219 120.209 120.400 0.048 0.000 2.372 55 K HA 0.351 4.670 4.320 -0.001 0.000 0.200 55 K C 0.306 176.898 176.600 -0.013 0.000 1.022 55 K CA 0.415 56.698 56.287 -0.006 0.000 1.125 55 K CB 0.692 33.186 32.500 -0.011 0.000 0.855 55 K HN 0.082 nan 8.250 nan 0.000 0.524 56 G N 0.789 109.621 108.800 0.053 0.000 2.957 56 G HA2 0.155 4.115 3.960 -0.001 0.000 0.636 56 G HA3 0.155 4.115 3.960 -0.001 0.000 0.636 56 G C -0.994 173.965 174.900 0.098 0.000 1.401 56 G CA -0.403 44.722 45.100 0.041 0.000 0.941 56 G HN 0.575 nan 8.290 nan 0.000 0.610 57 S N 0.698 116.491 115.700 0.155 0.000 2.608 57 S HA 0.788 5.257 4.470 -0.001 0.000 0.285 57 S C -0.738 173.964 174.600 0.170 0.000 1.108 57 S CA -0.148 58.135 58.200 0.138 0.000 0.858 57 S CB 1.518 64.806 63.200 0.148 0.000 1.077 57 S HN 1.598 nan 8.310 nan 0.000 0.450 58 K N 1.197 121.611 120.400 0.023 0.000 2.185 58 K HA 0.968 5.287 4.320 -0.001 0.000 0.240 58 K C 0.431 176.763 176.600 -0.446 0.000 0.983 58 K CA -0.808 55.376 56.287 -0.172 0.000 0.873 58 K CB 1.629 34.042 32.500 -0.146 0.000 1.118 58 K HN 1.132 nan 8.250 nan 0.000 0.441 59 G N 0.290 108.416 108.800 -1.124 0.000 2.510 59 G HA2 0.409 4.369 3.960 -0.001 0.000 0.277 59 G HA3 0.409 4.369 3.960 -0.001 0.000 0.277 59 G C -1.844 172.551 174.900 -0.842 0.000 1.223 59 G CA -1.078 43.455 45.100 -0.945 0.000 0.887 59 G HN 0.417 nan 8.290 nan 0.000 0.485 60 L N 0.797 121.850 121.223 -0.284 0.000 2.441 60 L HA 0.489 4.829 4.340 -0.001 0.000 0.270 60 L C -0.978 176.086 176.870 0.324 0.000 0.973 60 L CA -0.683 54.179 54.840 0.036 0.000 0.842 60 L CB 1.955 44.043 42.059 0.047 0.000 1.239 60 L HN 0.518 nan 8.230 nan 0.000 0.406 61 L N 3.406 124.881 121.223 0.420 0.000 2.305 61 L HA 0.414 4.754 4.340 -0.001 0.000 0.281 61 L C -0.535 176.431 176.870 0.161 0.000 1.085 61 L CA 0.416 55.417 54.840 0.268 0.000 0.813 61 L CB 0.520 42.665 42.059 0.143 0.000 1.157 61 L HN 0.466 nan 8.230 nan 0.000 0.436 62 H N 6.700 125.802 119.070 0.055 0.000 2.708 62 H HA 0.459 5.015 4.556 -0.001 0.000 0.320 62 H C -1.243 174.097 175.328 0.021 0.000 0.991 62 H CA -0.448 55.627 56.048 0.044 0.000 1.243 62 H CB 1.169 30.959 29.762 0.048 0.000 1.446 62 H HN 0.641 nan 8.280 nan 0.000 0.502 63 I N 5.888 126.468 120.570 0.017 0.000 2.418 63 I HA 0.121 4.290 4.170 -0.001 0.000 0.287 63 I C -0.790 175.401 176.117 0.123 0.000 1.008 63 I CA -0.823 60.496 61.300 0.031 0.000 1.104 63 I CB 1.550 39.480 38.000 -0.117 0.000 1.264 63 I HN 0.343 nan 8.210 nan 0.000 0.438 64 F N 8.312 128.300 119.950 0.063 0.000 2.427 64 F HA 0.618 5.145 4.527 -0.001 0.000 0.346 64 F C -1.254 174.626 175.800 0.132 0.000 1.120 64 F CA -0.449 57.598 58.000 0.079 0.000 1.033 64 F CB 0.949 40.007 39.000 0.096 0.000 1.126 64 F HN 0.366 nan 8.300 nan 0.000 0.462 65 Y N 6.052 125.851 120.300 -0.836 0.000 2.604 65 Y HA 0.485 5.034 4.550 -0.001 0.000 0.331 65 Y C -1.982 173.561 175.900 -0.593 0.000 1.158 65 Y CA -1.637 56.115 58.100 -0.580 0.000 1.056 65 Y CB 1.276 39.553 38.460 -0.305 0.000 1.330 65 Y HN 0.616 nan 8.280 nan 0.000 0.457 66 I N 8.153 128.036 120.570 -1.144 0.000 2.420 66 I HA 0.529 4.699 4.170 -0.001 0.000 0.282 66 I C -2.737 172.727 176.117 -1.089 0.000 1.019 66 I CA -2.416 58.374 61.300 -0.849 0.000 1.130 66 I CB 1.681 39.332 38.000 -0.581 0.000 1.262 66 I HN 0.331 nan 8.210 nan 0.000 0.454 67 P HA 0.229 nan 4.420 nan 0.000 0.279 67 P C -0.483 176.708 177.300 -0.181 0.000 1.239 67 P CA -0.430 62.569 63.100 -0.170 0.000 0.789 67 P CB 0.906 32.660 31.700 0.091 0.000 0.933 68 R N 1.454 121.889 120.500 -0.108 0.000 2.319 68 R HA 0.204 4.543 4.340 -0.001 0.000 0.204 68 R C 0.518 176.795 176.300 -0.038 0.000 0.954 68 R CA 0.123 56.142 56.100 -0.135 0.000 1.066 68 R CB -0.814 29.389 30.300 -0.162 0.000 0.991 68 R HN 0.454 nan 8.270 nan 0.000 0.486 69 R N -0.232 120.269 120.500 0.002 0.000 2.692 69 R HA 0.199 4.538 4.340 -0.001 0.000 0.269 69 R C -1.629 174.686 176.300 0.024 0.000 1.030 69 R CA -0.732 55.377 56.100 0.014 0.000 0.882 69 R CB 0.936 31.253 30.300 0.028 0.000 1.250 69 R HN -0.157 nan 8.270 nan 0.000 0.465 70 D N 2.008 122.420 120.400 0.019 0.000 2.525 70 D HA 0.006 4.646 4.640 -0.001 0.000 0.235 70 D C 0.639 176.964 176.300 0.042 0.000 1.137 70 D CA 0.460 54.477 54.000 0.029 0.000 0.868 70 D CB 0.672 41.485 40.800 0.023 0.000 1.180 70 D HN 0.386 nan 8.370 nan 0.000 0.465 71 L N 2.308 123.571 121.223 0.068 0.000 2.645 71 L HA 0.030 4.369 4.340 -0.001 0.000 0.234 71 L C 1.917 178.830 176.870 0.071 0.000 1.165 71 L CA -0.004 54.889 54.840 0.089 0.000 0.944 71 L CB -0.150 42.013 42.059 0.172 0.000 1.149 71 L HN 0.272 nan 8.230 nan 0.000 0.446 72 K N 0.740 121.168 120.400 0.046 0.000 2.015 72 K HA -0.241 4.078 4.320 -0.001 0.000 0.220 72 K C 1.063 177.681 176.600 0.028 0.000 1.055 72 K CA 1.763 58.069 56.287 0.032 0.000 0.951 72 K CB -0.082 32.432 32.500 0.024 0.000 0.725 72 K HN 0.326 nan 8.250 nan 0.000 0.449 73 Q N 0.741 120.559 119.800 0.031 0.000 2.268 73 Q HA 0.189 4.528 4.340 -0.001 0.000 0.289 73 Q C -0.890 175.146 176.000 0.060 0.000 0.893 73 Q CA -0.331 55.506 55.803 0.057 0.000 1.057 73 Q CB 0.523 29.310 28.738 0.082 0.000 1.173 73 Q HN 0.200 nan 8.270 nan 0.000 0.449 74 L N 2.451 123.670 121.223 -0.006 0.000 2.584 74 L HA 0.034 4.373 4.340 -0.001 0.000 0.272 74 L C -0.855 175.940 176.870 -0.126 0.000 1.195 74 L CA 0.909 55.677 54.840 -0.119 0.000 0.920 74 L CB -0.411 41.602 42.059 -0.077 0.000 1.173 74 L HN 0.340 nan 8.230 nan 0.000 0.489 75 Y N 3.079 123.220 120.300 -0.265 0.000 2.615 75 Y HA 0.594 5.143 4.550 -0.001 0.000 0.341 75 Y C -1.480 174.233 175.900 -0.310 0.000 1.089 75 Y CA -1.633 56.270 58.100 -0.328 0.000 1.049 75 Y CB 1.061 39.428 38.460 -0.155 0.000 1.296 75 Y HN 0.316 nan 8.280 nan 0.000 0.470 76 F N 1.757 121.774 119.950 0.112 0.000 2.450 76 F HA 0.439 4.966 4.527 -0.000 0.000 0.332 76 F C -0.131 175.730 175.800 0.102 0.000 1.093 76 F CA -1.141 56.852 58.000 -0.011 0.000 1.003 76 F CB 1.496 40.458 39.000 -0.064 0.000 1.151 76 F HN 0.495 nan 8.300 nan 0.000 0.474 77 N N 3.222 122.066 118.700 0.240 0.000 2.498 77 N HA 0.478 5.217 4.740 -0.001 0.000 0.287 77 N C -1.033 174.380 175.510 -0.161 0.000 1.097 77 N CA -0.321 52.735 53.050 0.011 0.000 0.973 77 N CB 1.816 40.304 38.487 0.002 0.000 1.153 77 N HN 0.480 nan 8.380 nan 0.000 0.472 78 L N 2.473 123.483 121.223 -0.355 0.000 2.349 78 L HA 0.381 4.720 4.340 -0.001 0.000 0.278 78 L C -1.086 175.493 176.870 -0.484 0.000 0.996 78 L CA -0.739 53.925 54.840 -0.293 0.000 0.825 78 L CB 0.958 42.939 42.059 -0.130 0.000 1.243 78 L HN 0.462 nan 8.230 nan 0.000 0.412 79 Y N 4.336 124.647 120.300 0.018 0.000 2.587 79 Y HA 0.452 5.001 4.550 -0.001 0.000 0.328 79 Y C -0.196 175.724 175.900 0.032 0.000 0.980 79 Y CA -0.628 57.490 58.100 0.030 0.000 1.272 79 Y CB 0.799 39.281 38.460 0.036 0.000 1.094 79 Y HN 0.361 nan 8.280 nan 0.000 0.503 80 I N 2.526 123.168 120.570 0.119 0.000 2.353 80 I HA 0.354 4.524 4.170 -0.001 0.000 0.293 80 I C 0.106 176.300 176.117 0.127 0.000 0.992 80 I CA -0.014 61.350 61.300 0.106 0.000 1.268 80 I CB 1.579 39.620 38.000 0.068 0.000 1.387 80 I HN 0.420 nan 8.210 nan 0.000 0.478 81 T N 5.546 120.184 114.554 0.139 0.000 2.864 81 T HA 0.466 4.816 4.350 -0.001 0.000 0.299 81 T C -0.084 174.705 174.700 0.149 0.000 1.011 81 T CA -0.449 61.724 62.100 0.123 0.000 0.975 81 T CB 1.044 69.969 68.868 0.095 0.000 0.962 81 T HN 0.159 nan 8.240 nan 0.000 0.448 82 V N 3.521 123.526 119.914 0.151 0.000 3.083 82 V HA 0.164 4.283 4.120 -0.001 0.000 0.306 82 V C 1.981 178.067 176.094 -0.014 0.000 1.077 82 V CA -0.483 61.886 62.300 0.114 0.000 1.073 82 V CB 1.016 32.958 31.823 0.198 0.000 1.081 82 V HN 0.856 nan 8.190 nan 0.000 0.474 83 N N 2.280 120.904 118.700 -0.127 0.000 2.073 83 N HA -0.224 4.516 4.740 -0.001 0.000 0.199 83 N C 1.450 176.946 175.510 -0.023 0.000 1.023 83 N CA 2.822 55.818 53.050 -0.090 0.000 0.880 83 N CB -0.189 38.236 38.487 -0.104 0.000 1.052 83 N HN 0.837 nan 8.380 nan 0.000 0.449 84 T N -0.946 113.609 114.554 0.002 0.000 3.037 84 T HA 0.305 4.654 4.350 -0.001 0.000 0.251 84 T C 0.439 175.156 174.700 0.028 0.000 1.079 84 T CA 0.226 62.336 62.100 0.016 0.000 1.067 84 T CB 0.479 69.360 68.868 0.022 0.000 0.948 84 T HN 0.123 nan 8.240 nan 0.000 0.496 85 M N 2.387 122.011 119.600 0.039 0.000 2.371 85 M HA 0.399 4.879 4.480 -0.001 0.000 0.287 85 M C -1.557 174.780 176.300 0.063 0.000 1.149 85 M CA -1.021 54.309 55.300 0.049 0.000 0.929 85 M CB 2.454 35.086 32.600 0.053 0.000 1.683 85 M HN -0.002 nan 8.290 nan 0.000 0.470 86 N N 3.066 121.804 118.700 0.063 0.000 2.430 86 N HA 0.773 5.512 4.740 -0.001 0.000 0.298 86 N C -1.687 173.869 175.510 0.076 0.000 1.130 86 N CA -0.620 52.477 53.050 0.079 0.000 0.894 86 N CB 1.187 39.725 38.487 0.086 0.000 1.209 86 N HN 0.680 nan 8.380 nan 0.000 0.503 87 L N 0.257 121.529 121.223 0.081 0.000 2.331 87 L HA 0.531 4.870 4.340 -0.001 0.000 0.275 87 L C -2.013 174.891 176.870 0.056 0.000 1.022 87 L CA -2.135 52.741 54.840 0.061 0.000 0.812 87 L CB 1.326 43.414 42.059 0.049 0.000 1.257 87 L HN 0.384 nan 8.230 nan 0.000 0.435 88 P HA -0.086 nan 4.420 nan 0.000 0.263 88 P C -0.502 176.794 177.300 -0.005 0.000 1.175 88 P CA -0.135 62.985 63.100 0.034 0.000 0.761 88 P CB 0.304 32.015 31.700 0.018 0.000 0.794 89 K N 3.350 123.749 120.400 -0.001 0.000 2.401 89 K HA -0.166 4.154 4.320 -0.001 0.000 0.267 89 K C 0.055 176.554 176.600 -0.169 0.000 1.140 89 K CA 0.341 56.523 56.287 -0.175 0.000 1.199 89 K CB 0.111 32.590 32.500 -0.034 0.000 0.822 89 K HN 0.241 nan 8.250 nan 0.000 0.488 90 R N 4.443 124.808 120.500 -0.225 0.000 2.295 90 R HA 0.160 4.500 4.340 -0.001 0.000 0.324 90 R C -1.023 175.210 176.300 -0.112 0.000 0.968 90 R CA -0.513 55.511 56.100 -0.127 0.000 0.837 90 R CB 0.877 31.126 30.300 -0.085 0.000 1.133 90 R HN 0.549 nan 8.270 nan 0.000 0.450 91 K N 2.820 123.176 120.400 -0.074 0.000 2.258 91 K HA 0.180 4.500 4.320 -0.001 0.000 0.284 91 K C -0.841 175.750 176.600 -0.016 0.000 1.051 91 K CA -0.279 55.984 56.287 -0.039 0.000 0.923 91 K CB 0.800 33.222 32.500 -0.129 0.000 1.046 91 K HN 0.455 nan 8.250 nan 0.000 0.474 92 E N 3.804 124.039 120.200 0.059 0.000 2.182 92 E HA 0.174 4.523 4.350 -0.001 0.000 0.258 92 E C -1.232 175.384 176.600 0.026 0.000 0.879 92 E CA -0.683 55.746 56.400 0.047 0.000 0.754 92 E CB 1.847 31.611 29.700 0.107 0.000 1.162 92 E HN 0.383 nan 8.360 nan 0.000 0.419 93 V N 5.392 125.297 119.914 -0.014 0.000 2.455 93 V HA 0.227 4.347 4.120 -0.001 0.000 0.273 93 V C 0.676 176.749 176.094 -0.035 0.000 1.045 93 V CA -0.358 61.934 62.300 -0.013 0.000 0.976 93 V CB 0.363 32.158 31.823 -0.047 0.000 0.993 93 V HN 0.445 nan 8.190 nan 0.000 0.475 94 I N 1.962 122.487 120.570 -0.075 0.000 2.947 94 I HA 0.464 4.634 4.170 -0.001 0.000 0.314 94 I C 0.560 176.663 176.117 -0.023 0.000 1.028 94 I CA -1.051 60.232 61.300 -0.027 0.000 1.077 94 I CB 1.103 39.085 38.000 -0.030 0.000 1.274 94 I HN 0.758 nan 8.210 nan 0.000 0.485 95 c N 2.731 121.316 118.600 -0.025 0.000 2.477 95 c HA -0.138 4.432 4.570 -0.001 0.000 0.246 95 c C 1.138 175.210 174.090 -0.031 0.000 1.104 95 c CA -0.116 56.188 56.329 -0.042 0.000 2.768 95 c CB -2.543 39.964 42.510 -0.006 0.000 1.654 95 c HN 0.761 nan 8.230 nan 0.000 0.366 96 R N 1.534 122.004 120.500 -0.051 0.000 2.517 96 R HA 0.513 4.853 4.340 -0.001 0.000 0.250 96 R C 1.320 177.596 176.300 -0.040 0.000 1.213 96 R CA -0.150 55.924 56.100 -0.042 0.000 1.146 96 R CB 0.310 30.577 30.300 -0.054 0.000 1.279 96 R HN 0.674 nan 8.270 nan 0.000 0.597 97 G N 0.336 109.115 108.800 -0.034 0.000 3.353 97 G HA2 0.045 4.004 3.960 -0.001 0.000 0.247 97 G HA3 0.045 4.004 3.960 -0.001 0.000 0.247 97 G C -0.265 174.611 174.900 -0.041 0.000 1.025 97 G CA 0.081 45.163 45.100 -0.031 0.000 1.863 97 G HN 0.255 nan 8.290 nan 0.000 0.635 98 S N -0.503 115.165 115.700 -0.055 0.000 2.526 98 S HA 0.365 4.835 4.470 -0.001 0.000 0.293 98 S C 0.431 174.986 174.600 -0.074 0.000 1.092 98 S CA -0.773 57.388 58.200 -0.064 0.000 0.980 98 S CB 1.370 64.524 63.200 -0.077 0.000 1.048 98 S HN 0.193 nan 8.310 nan 0.000 0.483 99 D N 2.507 122.867 120.400 -0.066 0.000 2.378 99 D HA 0.029 4.668 4.640 -0.001 0.000 0.227 99 D C 0.271 176.519 176.300 -0.088 0.000 1.012 99 D CA 0.583 54.544 54.000 -0.066 0.000 0.905 99 D CB -0.053 40.717 40.800 -0.050 0.000 0.895 99 D HN 0.538 nan 8.370 nan 0.000 0.532 100 D N 0.271 120.606 120.400 -0.108 0.000 2.350 100 D HA -0.000 4.639 4.640 -0.001 0.000 0.213 100 D C 0.260 176.429 176.300 -0.219 0.000 1.031 100 D CA 0.032 53.946 54.000 -0.143 0.000 0.861 100 D CB 0.145 40.865 40.800 -0.132 0.000 0.926 100 D HN 0.088 nan 8.370 nan 0.000 0.520 101 D N 0.392 120.669 120.400 -0.206 0.000 2.378 101 D HA -0.048 4.591 4.640 -0.001 0.000 0.238 101 D C 0.390 176.492 176.300 -0.330 0.000 1.180 101 D CA 0.021 53.853 54.000 -0.279 0.000 0.895 101 D CB 0.371 41.058 40.800 -0.188 0.000 1.192 101 D HN 0.132 nan 8.370 nan 0.000 0.438 102 Y N 0.481 120.568 120.300 -0.355 0.000 2.903 102 Y HA -0.157 4.392 4.550 -0.001 0.000 0.338 102 Y C 2.180 177.797 175.900 -0.473 0.000 1.265 102 Y CA 0.129 57.932 58.100 -0.495 0.000 1.532 102 Y CB 0.313 38.172 38.460 -1.003 0.000 1.293 102 Y HN 0.316 nan 8.280 nan 0.000 0.609 103 S N 2.726 118.368 115.700 -0.097 0.000 2.423 103 S HA -0.241 4.229 4.470 -0.001 0.000 0.231 103 S C 1.591 176.198 174.600 0.011 0.000 1.014 103 S CA 1.050 59.227 58.200 -0.038 0.000 0.965 103 S CB -0.816 62.397 63.200 0.023 0.000 0.785 103 S HN 0.745 nan 8.310 nan 0.000 0.495 104 F N 1.446 121.449 119.950 0.088 0.000 2.494 104 F HA 0.164 4.690 4.527 -0.001 0.000 0.298 104 F C 1.800 177.629 175.800 0.049 0.000 1.106 104 F CA -0.901 57.131 58.000 0.054 0.000 1.452 104 F CB -1.731 37.286 39.000 0.029 0.000 1.085 104 F HN 0.220 nan 8.300 nan 0.000 0.569 105 c N 0.778 119.374 118.600 -0.006 0.000 2.466 105 c HA -0.000 4.569 4.570 -0.001 0.000 0.283 105 c C 2.510 176.644 174.090 0.074 0.000 1.472 105 c CA 0.447 56.811 56.329 0.057 0.000 1.765 105 c CB -1.965 40.490 42.510 -0.092 0.000 1.724 105 c HN 0.507 nan 8.230 nan 0.000 0.560 106 R N 0.931 121.477 120.500 0.076 0.000 2.297 106 R HA 0.183 4.522 4.340 -0.001 0.000 0.197 106 R C 0.991 177.335 176.300 0.073 0.000 0.943 106 R CA 0.011 56.145 56.100 0.057 0.000 1.038 106 R CB -0.019 30.307 30.300 0.042 0.000 0.957 106 R HN 0.426 nan 8.270 nan 0.000 0.484 107 A N 1.545 124.433 122.820 0.114 0.000 2.522 107 A HA 0.080 4.400 4.320 -0.001 0.000 0.256 107 A C 0.038 177.656 177.584 0.056 0.000 1.086 107 A CA -0.134 51.957 52.037 0.090 0.000 0.763 107 A CB 0.020 19.088 19.000 0.114 0.000 1.024 107 A HN 0.082 nan 8.150 nan 0.000 0.502 108 L N 2.231 123.473 121.223 0.031 0.000 2.505 108 L HA 0.230 4.570 4.340 -0.001 0.000 0.226 108 L C 1.842 178.710 176.870 -0.002 0.000 1.211 108 L CA 0.294 55.142 54.840 0.014 0.000 0.828 108 L CB 0.067 42.130 42.059 0.007 0.000 1.331 108 L HN 0.920 nan 8.230 nan 0.000 0.513 109 K N 0.295 120.687 120.400 -0.014 0.000 1.983 109 K HA -0.120 4.199 4.320 -0.001 0.000 0.225 109 K C 1.052 177.611 176.600 -0.069 0.000 1.030 109 K CA 1.563 57.829 56.287 -0.034 0.000 1.027 109 K CB -0.941 31.538 32.500 -0.034 0.000 0.757 109 K HN 0.810 nan 8.250 nan 0.000 0.444 110 G N 1.732 110.486 108.800 -0.077 0.000 3.262 110 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.222 110 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.222 110 G C 0.000 174.844 174.900 -0.093 0.000 1.269 110 G CA -0.044 44.992 45.100 -0.108 0.000 1.032 110 G HN 0.486 nan 8.290 nan 0.000 0.502 111 E N 0.269 120.424 120.200 -0.074 0.000 2.366 111 E HA 0.250 4.600 4.350 -0.001 0.000 0.266 111 E C -0.235 176.312 176.600 -0.088 0.000 1.051 111 E CA -0.385 55.984 56.400 -0.051 0.000 0.884 111 E CB 0.596 30.287 29.700 -0.015 0.000 1.006 111 E HN 0.027 nan 8.360 nan 0.000 0.417 112 T N 3.036 117.556 114.554 -0.057 0.000 2.761 112 T HA 0.183 4.533 4.350 -0.001 0.000 0.296 112 T C -0.546 174.115 174.700 -0.065 0.000 0.934 112 T CA -0.482 61.563 62.100 -0.092 0.000 1.091 112 T CB 0.597 69.495 68.868 0.049 0.000 0.896 112 T HN 0.198 nan 8.240 nan 0.000 0.515 113 V N 5.294 125.110 119.914 -0.163 0.000 2.348 113 V HA 0.350 4.469 4.120 -0.001 0.000 0.270 113 V C 0.321 176.376 176.094 -0.065 0.000 1.037 113 V CA -0.726 61.519 62.300 -0.091 0.000 0.872 113 V CB 0.777 32.528 31.823 -0.119 0.000 1.002 113 V HN 0.765 nan 8.190 nan 0.000 0.464 114 N N 3.410 122.161 118.700 0.085 0.000 2.716 114 N HA 0.287 5.026 4.740 -0.001 0.000 0.253 114 N C -0.762 174.785 175.510 0.061 0.000 1.170 114 N CA -0.047 53.130 53.050 0.212 0.000 0.807 114 N CB 1.597 40.297 38.487 0.355 0.000 1.183 114 N HN 0.628 nan 8.380 nan 0.000 0.524 115 T N 0.736 115.264 114.554 -0.044 0.000 2.907 115 T HA 0.622 4.972 4.350 -0.001 0.000 0.292 115 T C -0.902 173.652 174.700 -0.243 0.000 1.043 115 T CA -0.179 61.877 62.100 -0.074 0.000 1.003 115 T CB 0.997 69.893 68.868 0.046 0.000 1.084 115 T HN 0.244 nan 8.240 nan 0.000 0.483 116 T N 3.995 118.441 114.554 -0.180 0.000 2.829 116 T HA 0.687 5.037 4.350 -0.001 0.000 0.280 116 T C -0.704 173.992 174.700 -0.007 0.000 0.999 116 T CA -0.445 61.557 62.100 -0.164 0.000 0.983 116 T CB 0.571 69.360 68.868 -0.131 0.000 0.968 116 T HN 0.502 nan 8.240 nan 0.000 0.446 117 I N 2.689 123.279 120.570 0.034 0.000 2.499 117 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 117 I C 0.346 176.550 176.117 0.145 0.000 1.048 117 I CA -0.827 60.526 61.300 0.088 0.000 1.062 117 I CB 2.202 40.213 38.000 0.019 0.000 1.238 117 I HN 0.670 nan 8.210 nan 0.000 0.426 118 S N 5.815 121.584 115.700 0.116 0.000 2.584 118 S HA 0.701 5.170 4.470 -0.001 0.000 0.273 118 S C -0.567 174.113 174.600 0.134 0.000 1.311 118 S CA -0.434 57.784 58.200 0.030 0.000 1.034 118 S CB 0.967 64.155 63.200 -0.021 0.000 0.939 118 S HN 0.456 nan 8.310 nan 0.000 0.513 119 F N -1.122 118.864 119.950 0.060 0.000 2.650 119 F HA 0.869 5.395 4.527 -0.001 0.000 0.320 119 F C -0.704 175.137 175.800 0.067 0.000 1.091 119 F CA -1.045 56.996 58.000 0.067 0.000 0.962 119 F CB 1.411 40.444 39.000 0.055 0.000 1.363 119 F HN 0.707 nan 8.300 nan 0.000 0.482 120 S N 1.029 116.926 115.700 0.328 0.000 2.736 120 S HA 0.580 5.050 4.470 -0.001 0.000 0.285 120 S C -1.698 173.107 174.600 0.341 0.000 1.163 120 S CA -0.410 57.931 58.200 0.236 0.000 1.025 120 S CB 0.963 64.209 63.200 0.075 0.000 1.030 120 S HN 0.831 nan 8.310 nan 0.000 0.486 121 F N 4.530 124.616 119.950 0.227 0.000 2.303 121 F HA 0.443 4.970 4.527 -0.001 0.000 0.368 121 F C 0.409 176.229 175.800 0.034 0.000 1.105 121 F CA -0.775 57.287 58.000 0.103 0.000 1.153 121 F CB 0.615 39.659 39.000 0.073 0.000 1.362 121 F HN 0.581 nan 8.300 nan 0.000 0.511 122 K N 3.757 123.916 120.400 -0.402 0.000 2.485 122 K HA 0.196 4.516 4.320 -0.001 0.000 0.277 122 K C 0.742 176.917 176.600 -0.708 0.000 0.990 122 K CA 0.181 56.223 56.287 -0.409 0.000 0.994 122 K CB 0.313 32.633 32.500 -0.301 0.000 0.906 122 K HN 0.796 nan 8.250 nan 0.000 0.488 123 G N 1.932 110.501 108.800 -0.385 0.000 2.594 123 G HA2 0.272 4.231 3.960 -0.001 0.000 0.243 123 G HA3 0.272 4.231 3.960 -0.001 0.000 0.243 123 G C 0.013 174.718 174.900 -0.326 0.000 1.229 123 G CA -0.703 44.213 45.100 -0.308 0.000 0.843 123 G HN 0.560 nan 8.290 nan 0.000 0.578 124 I N -0.278 120.176 120.570 -0.195 0.000 2.336 124 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 124 I C 0.271 176.325 176.117 -0.106 0.000 0.991 124 I CA -0.744 60.483 61.300 -0.122 0.000 1.227 124 I CB 1.595 39.553 38.000 -0.070 0.000 1.366 124 I HN 0.192 nan 8.210 nan 0.000 0.466 125 K N 5.857 126.186 120.400 -0.118 0.000 2.339 125 K HA 0.367 4.687 4.320 -0.001 0.000 0.286 125 K C -0.678 175.878 176.600 -0.072 0.000 1.050 125 K CA -0.372 55.761 56.287 -0.258 0.000 0.956 125 K CB 0.272 32.625 32.500 -0.246 0.000 0.990 125 K HN 0.494 nan 8.250 nan 0.000 0.475 126 F N 1.093 121.108 119.950 0.108 0.000 2.526 126 F HA -0.302 4.225 4.527 -0.001 0.000 0.225 126 F C -0.041 175.859 175.800 0.167 0.000 1.031 126 F CA 0.123 58.200 58.000 0.128 0.000 0.915 126 F CB -1.719 37.333 39.000 0.086 0.000 0.952 126 F HN 0.380 nan 8.300 nan 0.000 0.834 127 S N -0.275 115.646 115.700 0.369 0.000 2.549 127 S HA 0.700 5.170 4.470 -0.001 0.000 0.280 127 S C 0.130 175.038 174.600 0.514 0.000 1.109 127 S CA -0.595 57.844 58.200 0.398 0.000 0.905 127 S CB 2.896 66.376 63.200 0.467 0.000 1.081 127 S HN 0.546 nan 8.310 nan 0.000 0.477 128 K N 1.129 121.719 120.400 0.317 0.000 2.574 128 K HA 0.278 4.598 4.320 -0.001 0.000 0.215 128 K C 0.793 177.431 176.600 0.064 0.000 1.485 128 K CA 0.125 56.569 56.287 0.263 0.000 1.006 128 K CB 0.120 32.696 32.500 0.126 0.000 1.254 128 K HN 0.810 nan 8.250 nan 0.000 0.580 129 G N 2.115 110.852 108.800 -0.105 0.000 2.614 129 G HA2 0.060 4.019 3.960 -0.001 0.000 0.239 129 G HA3 0.060 4.019 3.960 -0.001 0.000 0.239 129 G C -0.868 173.788 174.900 -0.407 0.000 1.240 129 G CA -0.315 44.648 45.100 -0.228 0.000 0.842 129 G HN 0.228 nan 8.290 nan 0.000 0.584 130 K N 0.487 120.749 120.400 -0.229 0.000 2.484 130 K HA 0.066 4.385 4.320 -0.001 0.000 0.280 130 K C -0.941 175.470 176.600 -0.314 0.000 1.013 130 K CA 0.638 56.828 56.287 -0.162 0.000 1.029 130 K CB 0.358 32.832 32.500 -0.045 0.000 0.902 130 K HN 0.456 nan 8.250 nan 0.000 0.481 131 Y N 1.810 122.143 120.300 0.054 0.000 2.323 131 Y HA 0.267 4.816 4.550 -0.001 0.000 0.331 131 Y C 0.358 176.288 175.900 0.051 0.000 1.092 131 Y CA -0.475 57.652 58.100 0.045 0.000 1.150 131 Y CB 1.358 39.832 38.460 0.022 0.000 1.200 131 Y HN 0.382 nan 8.280 nan 0.000 0.472 132 K N 3.074 123.591 120.400 0.195 0.000 2.545 132 K HA 0.561 4.881 4.320 -0.001 0.000 0.252 132 K C -1.944 174.747 176.600 0.151 0.000 0.948 132 K CA -0.468 55.911 56.287 0.152 0.000 0.827 132 K CB 1.259 33.822 32.500 0.105 0.000 1.128 132 K HN 0.838 nan 8.250 nan 0.000 0.429 133 C N 5.167 124.558 119.300 0.151 0.000 2.340 133 C HA 0.500 4.960 4.460 -0.001 0.000 0.323 133 C C -0.463 174.615 174.990 0.146 0.000 1.260 133 C CA -0.473 58.610 59.018 0.108 0.000 1.464 133 C CB 0.485 28.220 27.740 -0.008 0.000 2.156 133 C HN 0.600 nan 8.230 nan 0.000 0.476 134 V N 7.188 127.210 119.914 0.180 0.000 2.461 134 V HA 0.388 4.508 4.120 -0.001 0.000 0.275 134 V C 0.306 176.507 176.094 0.178 0.000 1.047 134 V CA -0.046 62.380 62.300 0.209 0.000 0.955 134 V CB 1.241 33.191 31.823 0.211 0.000 0.988 134 V HN 0.801 nan 8.190 nan 0.000 0.471 135 V N 2.393 122.356 119.914 0.081 0.000 2.378 135 V HA 0.636 4.756 4.120 -0.001 0.000 0.288 135 V C -0.395 175.672 176.094 -0.045 0.000 1.016 135 V CA -0.497 61.746 62.300 -0.095 0.000 0.840 135 V CB 1.520 33.080 31.823 -0.440 0.000 0.994 135 V HN 0.923 nan 8.190 nan 0.000 0.431 136 E N 4.242 124.434 120.200 -0.014 0.000 2.102 136 E HA 0.691 5.040 4.350 -0.001 0.000 0.263 136 E C -0.072 176.448 176.600 -0.133 0.000 0.894 136 E CA -0.648 55.737 56.400 -0.025 0.000 0.746 136 E CB 1.480 31.272 29.700 0.153 0.000 1.129 136 E HN 1.113 nan 8.360 nan 0.000 0.416 137 A N 5.525 128.053 122.820 -0.487 0.000 2.320 137 A HA 0.485 4.805 4.320 -0.001 0.000 0.287 137 A C -0.388 176.941 177.584 -0.424 0.000 1.181 137 A CA -0.229 51.534 52.037 -0.457 0.000 0.831 137 A CB 0.115 18.407 19.000 -1.180 0.000 1.102 137 A HN 0.667 nan 8.150 nan 0.000 0.513 138 I N 2.670 122.950 120.570 -0.484 0.000 2.499 138 I HA 0.475 4.644 4.170 -0.001 0.000 0.288 138 I C 0.170 175.977 176.117 -0.517 0.000 1.048 138 I CA -0.135 60.847 61.300 -0.530 0.000 1.062 138 I CB 2.296 39.846 38.000 -0.750 0.000 1.238 138 I HN 0.780 nan 8.210 nan 0.000 0.426 139 S N 3.968 119.519 115.700 -0.248 0.000 2.671 139 S HA 1.025 5.495 4.470 -0.001 0.000 0.277 139 S C -0.411 174.162 174.600 -0.044 0.000 1.165 139 S CA -0.224 57.899 58.200 -0.129 0.000 0.822 139 S CB 2.261 65.414 63.200 -0.078 0.000 1.150 139 S HN 1.450 nan 8.310 nan 0.000 0.479 140 G N 0.496 109.293 108.800 -0.005 0.000 2.423 140 G HA2 0.220 4.179 3.960 -0.001 0.000 0.684 140 G HA3 0.220 4.179 3.960 -0.001 0.000 0.684 140 G C 0.451 175.364 174.900 0.023 0.000 1.309 140 G CA 0.469 45.576 45.100 0.012 0.000 0.950 140 G HN 1.880 nan 8.290 nan 0.000 0.587 141 S N -0.266 115.446 115.700 0.021 0.000 2.335 141 S HA 0.101 4.571 4.470 -0.001 0.000 0.216 141 S C -0.885 173.730 174.600 0.026 0.000 1.032 141 S CA 1.784 59.998 58.200 0.022 0.000 1.000 141 S CB -1.097 62.113 63.200 0.017 0.000 0.928 141 S HN 0.772 nan 8.310 nan 0.000 0.434 142 P HA 0.352 nan 4.420 nan 0.000 0.287 142 P C -0.886 176.433 177.300 0.032 0.000 1.294 142 P CA -0.450 62.667 63.100 0.030 0.000 0.776 142 P CB 0.423 32.139 31.700 0.026 0.000 0.889 143 E N 2.157 122.385 120.200 0.046 0.000 2.465 143 E HA 0.166 4.515 4.350 -0.001 0.000 0.260 143 E C -0.684 175.927 176.600 0.018 0.000 0.980 143 E CA -0.169 56.255 56.400 0.039 0.000 0.927 143 E CB 0.231 29.997 29.700 0.109 0.000 0.934 143 E HN 0.412 nan 8.360 nan 0.000 0.459 144 E N 2.447 122.637 120.200 -0.016 0.000 2.340 144 E HA 0.212 4.562 4.350 -0.001 0.000 0.273 144 E C -0.882 175.694 176.600 -0.039 0.000 0.891 144 E CA -1.061 55.336 56.400 -0.005 0.000 0.757 144 E CB 1.730 31.441 29.700 0.018 0.000 1.231 144 E HN 0.622 nan 8.360 nan 0.000 0.439 145 M N 3.680 123.271 119.600 -0.015 0.000 2.303 145 M HA 0.077 4.557 4.480 -0.001 0.000 0.350 145 M C -0.508 175.804 176.300 0.020 0.000 1.518 145 M CA 0.303 55.586 55.300 -0.029 0.000 1.070 145 M CB 0.331 32.938 32.600 0.012 0.000 1.910 145 M HN 0.703 nan 8.290 nan 0.000 0.458 146 L N 6.199 127.401 121.223 -0.034 0.000 2.202 146 L HA 0.225 4.565 4.340 -0.001 0.000 0.205 146 L C -0.054 176.995 176.870 0.299 0.000 1.083 146 L CA 0.325 55.230 54.840 0.109 0.000 0.790 146 L CB -0.054 42.023 42.059 0.030 0.000 0.942 146 L HN 0.860 nan 8.230 nan 0.000 0.452 147 F N -3.257 116.764 119.950 0.117 0.000 2.799 147 F HA 0.454 4.981 4.527 -0.001 0.000 0.316 147 F C -1.394 174.445 175.800 0.065 0.000 1.155 147 F CA -2.070 55.999 58.000 0.114 0.000 0.916 147 F CB 0.709 39.786 39.000 0.127 0.000 1.294 147 F HN -0.347 nan 8.300 nan 0.000 0.447 148 c N 3.310 122.165 118.600 0.425 0.000 2.431 148 c HA 0.883 5.453 4.570 -0.001 0.000 0.321 148 c C -1.460 172.820 174.090 0.317 0.000 1.202 148 c CA -0.579 55.922 56.329 0.287 0.000 1.398 148 c CB 0.533 43.142 42.510 0.164 0.000 2.047 148 c HN 0.887 nan 8.230 nan 0.000 0.465 149 L N 5.073 126.458 121.223 0.270 0.000 2.410 149 L HA 0.508 4.848 4.340 -0.001 0.000 0.270 149 L C -0.512 176.487 176.870 0.215 0.000 0.983 149 L CA -0.293 54.633 54.840 0.142 0.000 0.822 149 L CB 2.106 44.205 42.059 0.066 0.000 1.285 149 L HN 0.679 nan 8.230 nan 0.000 0.409 150 E N 3.188 123.466 120.200 0.130 0.000 2.081 150 E HA 0.344 4.693 4.350 -0.001 0.000 0.281 150 E C -1.316 175.360 176.600 0.126 0.000 0.986 150 E CA -0.347 56.147 56.400 0.156 0.000 0.796 150 E CB 1.041 30.798 29.700 0.095 0.000 1.085 150 E HN 0.188 nan 8.360 nan 0.000 0.398 151 F N 2.348 122.312 119.950 0.024 0.000 2.410 151 F HA 0.263 4.789 4.527 -0.001 0.000 0.349 151 F C 0.027 175.849 175.800 0.037 0.000 1.117 151 F CA -0.769 57.246 58.000 0.026 0.000 1.104 151 F CB 1.055 40.022 39.000 -0.055 0.000 1.122 151 F HN 0.124 nan 8.300 nan 0.000 0.483 152 V N 5.835 125.834 119.914 0.142 0.000 2.448 152 V HA 0.429 4.549 4.120 -0.001 0.000 0.295 152 V C -0.398 175.772 176.094 0.127 0.000 1.025 152 V CA -0.860 61.512 62.300 0.121 0.000 0.859 152 V CB 1.986 33.850 31.823 0.069 0.000 0.988 152 V HN 0.639 nan 8.190 nan 0.000 0.431 153 I N 5.612 126.275 120.570 0.156 0.000 2.437 153 I HA 0.419 4.588 4.170 -0.001 0.000 0.279 153 I C -0.947 175.285 176.117 0.192 0.000 1.028 153 I CA -0.433 60.959 61.300 0.153 0.000 1.142 153 I CB 0.664 38.727 38.000 0.106 0.000 1.266 153 I HN 0.387 nan 8.210 nan 0.000 0.461 154 L N 7.367 128.682 121.223 0.154 0.000 2.418 154 L HA 0.388 4.727 4.340 -0.001 0.000 0.265 154 L C -0.231 176.784 176.870 0.242 0.000 1.143 154 L CA 0.052 54.989 54.840 0.162 0.000 0.809 154 L CB 1.000 43.131 42.059 0.119 0.000 1.124 154 L HN 0.688 nan 8.230 nan 0.000 0.456 155 H N 2.257 121.393 119.070 0.110 0.000 2.747 155 H HA 0.496 5.052 4.556 -0.001 0.000 0.371 155 H C -1.101 174.282 175.328 0.092 0.000 1.161 155 H CA -0.632 55.492 56.048 0.125 0.000 1.167 155 H CB 2.110 31.979 29.762 0.180 0.000 1.732 155 H HN 0.621 nan 8.280 nan 0.000 0.544 156 Q N 2.824 122.577 119.800 -0.079 0.000 3.091 156 Q HA 0.235 4.574 4.340 -0.001 0.000 0.203 156 Q C -3.262 172.631 176.000 -0.179 0.000 0.768 156 Q CA -1.828 53.850 55.803 -0.208 0.000 0.955 156 Q CB 1.304 30.018 28.738 -0.041 0.000 1.533 156 Q HN 0.323 nan 8.270 nan 0.000 0.472 157 P HA 0.165 nan 4.420 nan 0.000 0.284 157 P C -0.180 177.107 177.300 -0.021 0.000 1.343 157 P CA 0.342 63.405 63.100 -0.061 0.000 0.826 157 P CB 0.708 32.407 31.700 -0.002 0.000 0.956 158 N N 0.000 118.707 118.700 0.011 0.000 1.763 158 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 158 N CA 0.000 53.057 53.050 0.012 0.000 0.885 158 N CB 0.000 38.498 38.487 0.019 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667