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_D 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 0.000 175.985 176.000 -0.026 0.000 1.003 19 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 19 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 20 K N 1.615 122.000 120.400 -0.025 0.000 2.310 20 K HA 0.269 4.590 4.320 0.001 0.000 0.290 20 K C 0.003 176.425 176.600 -0.297 0.000 1.077 20 K CA 0.076 56.259 56.287 -0.173 0.000 0.922 20 K CB 0.952 33.343 32.500 -0.181 0.000 1.057 20 K HN 0.040 nan 8.250 nan 0.000 0.479 21 Q N 2.186 121.786 119.800 -0.335 0.000 2.299 21 Q HA 0.207 4.548 4.340 0.001 0.000 0.246 21 Q C -0.925 174.728 176.000 -0.578 0.000 0.935 21 Q CA -0.328 55.284 55.803 -0.319 0.000 0.887 21 Q CB 0.773 29.405 28.738 -0.176 0.000 1.223 21 Q HN 0.451 nan 8.270 nan 0.000 0.439 22 Y N 0.288 120.292 120.300 -0.493 0.000 2.350 22 Y HA 0.203 4.754 4.550 0.001 0.000 0.338 22 Y C -0.673 175.012 175.900 -0.358 0.000 0.961 22 Y CA -0.958 56.822 58.100 -0.533 0.000 1.100 22 Y CB 0.901 38.743 38.460 -1.030 0.000 1.179 22 Y HN 0.633 nan 8.280 nan 0.000 0.454 23 W N 4.805 126.017 121.300 -0.147 0.000 2.311 23 W HA 0.480 5.140 4.660 0.001 0.000 0.310 23 W C -0.548 175.967 176.519 -0.005 0.000 1.274 23 W CA -0.306 56.993 57.345 -0.077 0.000 1.215 23 W CB 0.849 30.275 29.460 -0.056 0.000 1.227 23 W HN 0.469 nan 8.180 nan 0.000 0.523 24 V N 4.906 124.441 119.914 -0.632 0.000 2.423 24 V HA 0.010 4.130 4.120 0.001 0.000 0.233 24 V C 0.520 175.899 176.094 -1.192 0.000 1.067 24 V CA 1.252 63.191 62.300 -0.601 0.000 1.073 24 V CB -0.514 31.173 31.823 -0.226 0.000 0.715 24 V HN 0.725 nan 8.190 nan 0.000 0.485 25 C N 0.104 118.780 119.300 -1.040 0.000 2.705 25 C HA 0.571 5.032 4.460 0.001 0.000 0.369 25 C C -0.560 174.309 174.990 -0.201 0.000 1.069 25 C CA -1.420 57.143 59.018 -0.758 0.000 1.260 25 C CB -0.195 27.354 27.740 -0.319 0.000 1.764 25 C HN 0.384 nan 8.230 nan 0.000 0.469 26 N N 1.836 120.760 118.700 0.373 0.000 2.444 26 N HA 0.709 5.449 4.740 0.001 0.000 0.255 26 N C 0.182 175.845 175.510 0.254 0.000 1.255 26 N CA 0.889 54.238 53.050 0.498 0.000 0.933 26 N CB 1.574 40.437 38.487 0.626 0.000 1.143 26 N HN 1.196 nan 8.380 nan 0.000 0.453 27 S N -1.329 114.488 115.700 0.195 0.000 2.661 27 S HA 0.271 4.742 4.470 0.001 0.000 0.268 27 S C 0.936 175.617 174.600 0.134 0.000 1.162 27 S CA 0.022 58.309 58.200 0.145 0.000 0.817 27 S CB 0.201 63.471 63.200 0.116 0.000 1.141 27 S HN 0.478 nan 8.310 nan 0.000 0.477 28 S N 0.805 116.576 115.700 0.118 0.000 2.344 28 S HA -0.115 4.355 4.470 0.001 0.000 0.217 28 S C 0.892 175.580 174.600 0.146 0.000 1.033 28 S CA 1.950 60.218 58.200 0.112 0.000 1.017 28 S CB -1.394 61.864 63.200 0.096 0.000 0.941 28 S HN 0.747 nan 8.310 nan 0.000 0.430 29 D N 2.099 122.601 120.400 0.171 0.000 2.363 29 D HA 0.634 5.275 4.640 0.001 0.000 0.226 29 D C 0.369 176.866 176.300 0.328 0.000 1.020 29 D CA 0.926 55.085 54.000 0.265 0.000 0.892 29 D CB 0.544 41.472 40.800 0.213 0.000 0.900 29 D HN 0.646 nan 8.370 nan 0.000 0.531 30 A N -1.004 121.955 122.820 0.231 0.000 2.490 30 A HA 0.633 4.953 4.320 0.001 0.000 0.292 30 A C -1.415 176.269 177.584 0.166 0.000 1.047 30 A CA -0.833 51.324 52.037 0.199 0.000 0.632 30 A CB 0.818 19.870 19.000 0.086 0.000 1.323 30 A HN -0.040 nan 8.150 nan 0.000 0.448 31 S N -0.088 115.705 115.700 0.156 0.000 2.614 31 S HA 0.714 5.185 4.470 0.001 0.000 0.288 31 S C -0.805 173.857 174.600 0.103 0.000 1.137 31 S CA -0.381 57.914 58.200 0.158 0.000 0.992 31 S CB 1.098 64.424 63.200 0.210 0.000 1.026 31 S HN 0.665 nan 8.310 nan 0.000 0.486 32 I N 2.872 123.464 120.570 0.035 0.000 2.437 32 I HA 0.672 4.843 4.170 0.001 0.000 0.298 32 I C 0.320 176.427 176.117 -0.017 0.000 0.984 32 I CA -0.168 61.142 61.300 0.017 0.000 1.214 32 I CB 1.793 39.786 38.000 -0.011 0.000 1.365 32 I HN 0.883 nan 8.210 nan 0.000 0.469 33 S N 4.695 120.391 115.700 -0.007 0.000 2.615 33 S HA 0.737 5.208 4.470 0.001 0.000 0.269 33 S C -1.298 173.199 174.600 -0.171 0.000 1.161 33 S CA -0.804 57.350 58.200 -0.077 0.000 0.817 33 S CB 2.029 65.224 63.200 -0.010 0.000 1.131 33 S HN 0.657 nan 8.310 nan 0.000 0.467 34 Y N -1.698 118.391 120.300 -0.351 0.000 2.597 34 Y HA 0.872 5.422 4.550 0.001 0.000 0.340 34 Y C -1.041 174.730 175.900 -0.216 0.000 1.097 34 Y CA -0.925 56.868 58.100 -0.512 0.000 1.037 34 Y CB 1.310 39.042 38.460 -1.212 0.000 1.305 34 Y HN 0.766 nan 8.280 nan 0.000 0.463 35 T N 1.324 115.858 114.554 -0.033 0.000 2.903 35 T HA 0.390 4.740 4.350 0.001 0.000 0.299 35 T C -1.319 173.405 174.700 0.041 0.000 1.093 35 T CA -0.871 61.257 62.100 0.046 0.000 1.002 35 T CB 0.923 69.827 68.868 0.060 0.000 1.127 35 T HN 0.549 nan 8.240 nan 0.000 0.488 36 Y N 0.637 121.027 120.300 0.151 0.000 2.578 36 Y HA 0.192 4.743 4.550 0.001 0.000 0.339 36 Y C 1.717 177.663 175.900 0.077 0.000 1.231 36 Y CA -0.332 57.829 58.100 0.101 0.000 1.461 36 Y CB 0.143 38.643 38.460 0.067 0.000 1.323 36 Y HN 0.813 nan 8.280 nan 0.000 0.590 37 c N -0.971 117.768 118.600 0.232 0.000 3.115 37 c HA 0.341 4.912 4.570 0.001 0.000 0.277 37 c C -0.654 173.507 174.090 0.118 0.000 1.460 37 c CA -0.677 55.736 56.329 0.140 0.000 1.789 37 c CB -1.536 41.033 42.510 0.099 0.000 2.674 37 c HN 0.749 nan 8.230 nan 0.000 0.582 38 D N 0.055 120.541 120.400 0.143 0.000 2.671 38 D HA 0.237 4.878 4.640 0.001 0.000 0.232 38 D C 0.303 176.598 176.300 -0.007 0.000 1.114 38 D CA -0.598 53.445 54.000 0.072 0.000 0.858 38 D CB 1.202 42.061 40.800 0.098 0.000 1.544 38 D HN 0.025 nan 8.370 nan 0.000 0.471 39 K N 0.254 120.633 120.400 -0.035 0.000 2.074 39 K HA -0.073 4.248 4.320 0.001 0.000 0.209 39 K C 1.248 177.753 176.600 -0.160 0.000 1.048 39 K CA 1.147 57.392 56.287 -0.071 0.000 0.926 39 K CB -0.308 32.164 32.500 -0.046 0.000 0.713 39 K HN 0.580 nan 8.250 nan 0.000 0.444 40 M N 1.154 120.608 119.600 -0.244 0.000 2.120 40 M HA 0.157 4.638 4.480 0.001 0.000 0.354 40 M C -1.082 174.811 176.300 -0.679 0.000 1.287 40 M CA 0.344 55.340 55.300 -0.505 0.000 1.103 40 M CB 1.137 33.328 32.600 -0.681 0.000 1.623 40 M HN -0.068 nan 8.290 nan 0.000 0.471 41 Q N 4.194 123.574 119.800 -0.699 0.000 2.834 41 Q HA 0.371 4.712 4.340 0.001 0.000 0.271 41 Q C -1.556 174.012 176.000 -0.719 0.000 1.196 41 Q CA -0.184 55.010 55.803 -1.015 0.000 1.063 41 Q CB -0.069 28.104 28.738 -0.941 0.000 1.265 41 Q HN 0.677 nan 8.270 nan 0.000 0.526 42 Y N 1.450 121.633 120.300 -0.195 0.000 2.359 42 Y HA 0.211 4.762 4.550 0.001 0.000 0.330 42 Y C -1.780 174.229 175.900 0.181 0.000 1.143 42 Y CA -2.588 55.526 58.100 0.023 0.000 1.318 42 Y CB 0.332 38.869 38.460 0.129 0.000 1.234 42 Y HN 0.340 nan 8.280 nan 0.000 0.522 43 P HA 0.250 nan 4.420 nan 0.000 0.276 43 P C -0.869 176.578 177.300 0.245 0.000 1.230 43 P CA 0.058 63.305 63.100 0.245 0.000 0.776 43 P CB 0.752 32.551 31.700 0.166 0.000 0.888 44 I N 0.538 121.192 120.570 0.139 0.000 2.607 44 I HA 0.283 4.454 4.170 0.001 0.000 0.290 44 I C -0.338 175.796 176.117 0.029 0.000 1.129 44 I CA -0.641 60.696 61.300 0.060 0.000 1.042 44 I CB 2.275 40.106 38.000 -0.281 0.000 1.242 44 I HN 0.074 nan 8.210 nan 0.000 0.421 45 S N 6.432 122.204 115.700 0.120 0.000 2.457 45 S HA 0.658 5.129 4.470 0.001 0.000 0.289 45 S C -0.303 174.334 174.600 0.062 0.000 1.163 45 S CA -0.442 57.832 58.200 0.123 0.000 1.078 45 S CB 0.805 64.129 63.200 0.207 0.000 0.987 45 S HN 0.369 nan 8.310 nan 0.000 0.482 46 I N 3.788 124.369 120.570 0.019 0.000 2.468 46 I HA 0.358 4.528 4.170 0.001 0.000 0.284 46 I C -1.195 174.924 176.117 0.004 0.000 1.038 46 I CA -0.719 60.566 61.300 -0.025 0.000 1.083 46 I CB 1.563 39.474 38.000 -0.148 0.000 1.223 46 I HN 0.446 nan 8.210 nan 0.000 0.443 47 N N 5.572 124.296 118.700 0.041 0.000 2.346 47 N HA 0.519 5.260 4.740 0.001 0.000 0.289 47 N C -1.003 174.545 175.510 0.064 0.000 1.027 47 N CA -0.486 52.574 53.050 0.018 0.000 0.864 47 N CB 2.858 41.344 38.487 -0.002 0.000 1.370 47 N HN 0.135 nan 8.380 nan 0.000 0.481 48 V N 2.060 121.989 119.914 0.024 0.000 2.350 48 V HA 0.474 4.595 4.120 0.001 0.000 0.285 48 V C -0.551 175.616 176.094 0.121 0.000 1.014 48 V CA -0.767 61.598 62.300 0.109 0.000 0.831 48 V CB 0.870 32.709 31.823 0.027 0.000 1.000 48 V HN 0.769 nan 8.190 nan 0.000 0.433 49 N N 7.038 125.838 118.700 0.166 0.000 2.504 49 N HA 0.559 5.300 4.740 0.001 0.000 0.280 49 N C -2.725 172.814 175.510 0.049 0.000 1.052 49 N CA -1.289 51.816 53.050 0.091 0.000 0.887 49 N CB 3.036 41.559 38.487 0.060 0.000 1.323 49 N HN 0.338 nan 8.380 nan 0.000 0.509 50 P HA 0.130 nan 4.420 nan 0.000 0.277 50 P C 0.014 177.392 177.300 0.130 0.000 1.271 50 P CA -0.537 62.606 63.100 0.072 0.000 0.795 50 P CB 0.783 32.516 31.700 0.055 0.000 1.101 51 C N 1.304 120.663 119.300 0.098 0.000 2.679 51 C HA 0.125 4.586 4.460 0.001 0.000 0.417 51 C C 1.074 176.135 174.990 0.119 0.000 1.302 51 C CA -0.598 58.474 59.018 0.089 0.000 1.973 51 C CB -1.435 26.336 27.740 0.052 0.000 2.715 51 C HN 0.325 nan 8.230 nan 0.000 0.628 52 I N 4.918 125.535 120.570 0.078 0.000 2.828 52 I HA 0.003 4.173 4.170 0.001 0.000 0.292 52 I C 0.778 176.940 176.117 0.077 0.000 1.206 52 I CA 1.213 62.547 61.300 0.056 0.000 1.420 52 I CB -0.471 37.424 38.000 -0.175 0.000 1.368 52 I HN 0.714 nan 8.210 nan 0.000 0.556 53 E N 6.720 127.002 120.200 0.137 0.000 2.167 53 E HA 0.181 4.532 4.350 0.001 0.000 0.284 53 E C 0.839 177.531 176.600 0.154 0.000 1.016 53 E CA -0.463 56.015 56.400 0.130 0.000 0.817 53 E CB 1.433 31.209 29.700 0.127 0.000 1.080 53 E HN 0.503 nan 8.360 nan 0.000 0.397 54 L N 3.393 124.659 121.223 0.071 0.000 2.450 54 L HA -0.170 4.171 4.340 0.001 0.000 0.224 54 L C 1.891 178.809 176.870 0.079 0.000 1.149 54 L CA 1.267 56.122 54.840 0.025 0.000 0.816 54 L CB -0.389 41.448 42.059 -0.370 0.000 0.932 54 L HN 0.465 nan 8.230 nan 0.000 0.449 55 K N -0.291 120.164 120.400 0.093 0.000 2.399 55 K HA 0.373 4.693 4.320 0.001 0.000 0.204 55 K C 0.273 176.888 176.600 0.026 0.000 1.023 55 K CA 0.337 56.658 56.287 0.057 0.000 1.127 55 K CB 0.746 33.295 32.500 0.082 0.000 0.856 55 K HN 0.058 nan 8.250 nan 0.000 0.514 56 G N 0.788 109.625 108.800 0.061 0.000 2.957 56 G HA2 0.157 4.118 3.960 0.001 0.000 0.636 56 G HA3 0.157 4.118 3.960 0.001 0.000 0.636 56 G C -0.945 174.021 174.900 0.111 0.000 1.401 56 G CA -0.410 44.714 45.100 0.040 0.000 0.941 56 G HN 0.617 nan 8.290 nan 0.000 0.610 57 S N 0.587 116.385 115.700 0.164 0.000 2.614 57 S HA 0.794 5.265 4.470 0.001 0.000 0.280 57 S C -0.801 173.912 174.600 0.188 0.000 1.111 57 S CA -0.148 58.144 58.200 0.154 0.000 0.847 57 S CB 1.525 64.824 63.200 0.166 0.000 1.079 57 S HN 1.676 nan 8.310 nan 0.000 0.452 58 K N 1.001 121.429 120.400 0.047 0.000 2.238 58 K HA 0.970 5.290 4.320 0.001 0.000 0.239 58 K C 0.377 176.731 176.600 -0.409 0.000 0.987 58 K CA -0.825 55.383 56.287 -0.132 0.000 0.857 58 K CB 1.736 34.168 32.500 -0.113 0.000 1.154 58 K HN 1.137 nan 8.250 nan 0.000 0.439 59 G N 0.447 108.603 108.800 -1.073 0.000 2.588 59 G HA2 0.432 4.393 3.960 0.001 0.000 0.281 59 G HA3 0.432 4.393 3.960 0.001 0.000 0.281 59 G C -1.837 172.556 174.900 -0.845 0.000 1.223 59 G CA -1.098 43.439 45.100 -0.939 0.000 0.871 59 G HN 0.418 nan 8.290 nan 0.000 0.492 60 L N 0.754 121.777 121.223 -0.333 0.000 2.441 60 L HA 0.494 4.835 4.340 0.001 0.000 0.270 60 L C -0.953 176.094 176.870 0.295 0.000 0.973 60 L CA -0.692 54.145 54.840 -0.004 0.000 0.842 60 L CB 1.980 44.059 42.059 0.033 0.000 1.239 60 L HN 0.503 nan 8.230 nan 0.000 0.406 61 L N 3.424 124.897 121.223 0.418 0.000 2.305 61 L HA 0.398 4.738 4.340 0.001 0.000 0.281 61 L C -0.504 176.464 176.870 0.164 0.000 1.085 61 L CA 0.428 55.437 54.840 0.281 0.000 0.813 61 L CB 0.451 42.610 42.059 0.166 0.000 1.157 61 L HN 0.470 nan 8.230 nan 0.000 0.436 62 H N 6.656 125.760 119.070 0.057 0.000 2.587 62 H HA 0.464 5.021 4.556 0.001 0.000 0.325 62 H C -1.211 174.128 175.328 0.019 0.000 1.012 62 H CA -0.450 55.625 56.048 0.044 0.000 1.213 62 H CB 1.239 31.030 29.762 0.048 0.000 1.431 62 H HN 0.637 nan 8.280 nan 0.000 0.492 63 I N 5.919 126.497 120.570 0.013 0.000 2.418 63 I HA 0.107 4.278 4.170 0.001 0.000 0.287 63 I C -0.814 175.375 176.117 0.121 0.000 1.008 63 I CA -0.806 60.509 61.300 0.025 0.000 1.104 63 I CB 1.532 39.456 38.000 -0.126 0.000 1.264 63 I HN 0.349 nan 8.210 nan 0.000 0.438 64 F N 8.364 128.351 119.950 0.062 0.000 2.415 64 F HA 0.601 5.128 4.527 0.001 0.000 0.348 64 F C -1.224 174.658 175.800 0.136 0.000 1.119 64 F CA -0.397 57.651 58.000 0.081 0.000 1.069 64 F CB 0.866 39.925 39.000 0.098 0.000 1.124 64 F HN 0.360 nan 8.300 nan 0.000 0.472 65 Y N 5.972 125.765 120.300 -0.846 0.000 2.592 65 Y HA 0.509 5.060 4.550 0.002 0.000 0.334 65 Y C -1.949 173.582 175.900 -0.614 0.000 1.136 65 Y CA -1.668 56.074 58.100 -0.596 0.000 1.042 65 Y CB 1.341 39.620 38.460 -0.302 0.000 1.325 65 Y HN 0.593 nan 8.280 nan 0.000 0.457 66 I N 7.936 127.849 120.570 -1.095 0.000 2.420 66 I HA 0.513 4.683 4.170 0.001 0.000 0.282 66 I C -2.734 172.733 176.117 -1.084 0.000 1.019 66 I CA -2.418 58.385 61.300 -0.829 0.000 1.130 66 I CB 1.645 39.309 38.000 -0.559 0.000 1.262 66 I HN 0.331 nan 8.210 nan 0.000 0.454 67 P HA 0.231 nan 4.420 nan 0.000 0.279 67 P C -0.459 176.717 177.300 -0.206 0.000 1.239 67 P CA -0.434 62.534 63.100 -0.220 0.000 0.789 67 P CB 0.933 32.681 31.700 0.081 0.000 0.933 68 R N 1.372 121.791 120.500 -0.135 0.000 2.313 68 R HA 0.198 4.539 4.340 0.001 0.000 0.199 68 R C 0.543 176.813 176.300 -0.051 0.000 0.958 68 R CA 0.161 56.170 56.100 -0.152 0.000 1.047 68 R CB -0.830 29.358 30.300 -0.188 0.000 0.955 68 R HN 0.450 nan 8.270 nan 0.000 0.481 69 R N -0.202 120.292 120.500 -0.010 0.000 2.692 69 R HA 0.208 4.549 4.340 0.001 0.000 0.269 69 R C -1.587 174.721 176.300 0.014 0.000 1.030 69 R CA -0.773 55.329 56.100 0.004 0.000 0.882 69 R CB 0.932 31.242 30.300 0.017 0.000 1.250 69 R HN -0.161 nan 8.270 nan 0.000 0.465 70 D N 1.888 122.294 120.400 0.010 0.000 2.506 70 D HA -0.003 4.637 4.640 0.001 0.000 0.234 70 D C 0.677 176.996 176.300 0.032 0.000 1.143 70 D CA 0.464 54.476 54.000 0.020 0.000 0.871 70 D CB 0.651 41.460 40.800 0.015 0.000 1.190 70 D HN 0.386 nan 8.370 nan 0.000 0.459 71 L N 2.204 123.461 121.223 0.057 0.000 2.645 71 L HA 0.017 4.357 4.340 0.001 0.000 0.234 71 L C 1.915 178.818 176.870 0.055 0.000 1.165 71 L CA 0.027 54.912 54.840 0.075 0.000 0.944 71 L CB -0.199 41.956 42.059 0.161 0.000 1.149 71 L HN 0.285 nan 8.230 nan 0.000 0.446 72 K N 0.833 121.253 120.400 0.033 0.000 2.001 72 K HA -0.250 4.071 4.320 0.001 0.000 0.223 72 K C 0.957 177.567 176.600 0.018 0.000 1.055 72 K CA 1.786 58.086 56.287 0.021 0.000 0.965 72 K CB -0.115 32.394 32.500 0.016 0.000 0.730 72 K HN 0.330 nan 8.250 nan 0.000 0.449 73 Q N 0.798 120.609 119.800 0.019 0.000 2.465 73 Q HA 0.204 4.544 4.340 0.001 0.000 0.361 73 Q C -0.969 175.054 176.000 0.038 0.000 0.957 73 Q CA -0.321 55.509 55.803 0.045 0.000 1.065 73 Q CB 0.569 29.351 28.738 0.073 0.000 1.274 73 Q HN 0.202 nan 8.270 nan 0.000 0.421 74 L N 2.471 123.677 121.223 -0.028 0.000 2.534 74 L HA 0.091 4.431 4.340 0.001 0.000 0.271 74 L C -0.866 175.911 176.870 -0.155 0.000 1.178 74 L CA 0.736 55.485 54.840 -0.152 0.000 0.907 74 L CB -0.332 41.660 42.059 -0.112 0.000 1.164 74 L HN 0.378 nan 8.230 nan 0.000 0.482 75 Y N 3.082 123.204 120.300 -0.297 0.000 2.615 75 Y HA 0.598 5.149 4.550 0.001 0.000 0.341 75 Y C -1.602 174.088 175.900 -0.351 0.000 1.089 75 Y CA -1.601 56.294 58.100 -0.343 0.000 1.049 75 Y CB 1.154 39.520 38.460 -0.157 0.000 1.296 75 Y HN 0.323 nan 8.280 nan 0.000 0.470 76 F N 1.728 121.748 119.950 0.116 0.000 2.480 76 F HA 0.445 4.973 4.527 0.001 0.000 0.329 76 F C -0.231 175.620 175.800 0.086 0.000 1.091 76 F CA -1.140 56.852 58.000 -0.012 0.000 0.972 76 F CB 1.635 40.595 39.000 -0.067 0.000 1.150 76 F HN 0.495 nan 8.300 nan 0.000 0.467 77 N N 3.335 122.171 118.700 0.226 0.000 2.498 77 N HA 0.485 5.226 4.740 0.001 0.000 0.287 77 N C -1.064 174.328 175.510 -0.197 0.000 1.097 77 N CA -0.337 52.705 53.050 -0.013 0.000 0.973 77 N CB 1.878 40.361 38.487 -0.007 0.000 1.153 77 N HN 0.489 nan 8.380 nan 0.000 0.472 78 L N 2.663 123.647 121.223 -0.398 0.000 2.343 78 L HA 0.377 4.718 4.340 0.001 0.000 0.278 78 L C -1.074 175.497 176.870 -0.498 0.000 0.996 78 L CA -0.726 53.920 54.840 -0.324 0.000 0.831 78 L CB 0.845 42.813 42.059 -0.151 0.000 1.232 78 L HN 0.460 nan 8.230 nan 0.000 0.413 79 Y N 4.413 124.721 120.300 0.014 0.000 2.587 79 Y HA 0.456 5.006 4.550 0.001 0.000 0.328 79 Y C -0.164 175.751 175.900 0.024 0.000 0.980 79 Y CA -0.659 57.455 58.100 0.024 0.000 1.272 79 Y CB 0.725 39.202 38.460 0.029 0.000 1.094 79 Y HN 0.363 nan 8.280 nan 0.000 0.503 80 I N 2.515 123.154 120.570 0.116 0.000 2.353 80 I HA 0.374 4.545 4.170 0.001 0.000 0.293 80 I C 0.102 176.283 176.117 0.107 0.000 0.992 80 I CA -0.048 61.311 61.300 0.100 0.000 1.268 80 I CB 1.619 39.661 38.000 0.070 0.000 1.387 80 I HN 0.419 nan 8.210 nan 0.000 0.478 81 T N 5.451 120.073 114.554 0.114 0.000 2.864 81 T HA 0.454 4.804 4.350 0.001 0.000 0.299 81 T C -0.097 174.654 174.700 0.086 0.000 1.011 81 T CA -0.445 61.701 62.100 0.077 0.000 0.975 81 T CB 1.016 69.917 68.868 0.054 0.000 0.962 81 T HN 0.164 nan 8.240 nan 0.000 0.448 82 V N 3.478 123.425 119.914 0.055 0.000 3.083 82 V HA 0.160 4.281 4.120 0.001 0.000 0.306 82 V C 1.996 178.000 176.094 -0.151 0.000 1.077 82 V CA -0.464 61.816 62.300 -0.034 0.000 1.073 82 V CB 0.925 32.747 31.823 -0.002 0.000 1.081 82 V HN 0.847 nan 8.190 nan 0.000 0.474 83 N N 2.220 120.775 118.700 -0.242 0.000 2.073 83 N HA -0.222 4.518 4.740 0.001 0.000 0.199 83 N C 1.466 176.906 175.510 -0.117 0.000 1.023 83 N CA 2.810 55.758 53.050 -0.170 0.000 0.880 83 N CB -0.220 38.173 38.487 -0.157 0.000 1.052 83 N HN 0.841 nan 8.380 nan 0.000 0.449 84 T N -0.919 113.553 114.554 -0.137 0.000 3.037 84 T HA 0.295 4.646 4.350 0.001 0.000 0.251 84 T C 0.483 175.116 174.700 -0.112 0.000 1.079 84 T CA 0.263 62.295 62.100 -0.113 0.000 1.067 84 T CB 0.461 69.260 68.868 -0.115 0.000 0.948 84 T HN 0.126 nan 8.240 nan 0.000 0.496 85 M N 2.348 121.867 119.600 -0.135 0.000 2.421 85 M HA 0.392 4.872 4.480 0.001 0.000 0.287 85 M C -1.615 174.644 176.300 -0.068 0.000 1.183 85 M CA -1.007 54.225 55.300 -0.114 0.000 0.916 85 M CB 2.507 34.997 32.600 -0.183 0.000 1.701 85 M HN 0.008 nan 8.290 nan 0.000 0.470 86 N N 3.117 121.802 118.700 -0.026 0.000 2.384 86 N HA 0.777 5.518 4.740 0.001 0.000 0.301 86 N C -1.729 173.796 175.510 0.026 0.000 1.133 86 N CA -0.641 52.417 53.050 0.015 0.000 0.853 86 N CB 1.259 39.768 38.487 0.038 0.000 1.241 86 N HN 0.671 nan 8.380 nan 0.000 0.502 87 L N 0.240 121.492 121.223 0.047 0.000 2.331 87 L HA 0.537 4.878 4.340 0.001 0.000 0.275 87 L C -2.042 174.858 176.870 0.049 0.000 1.022 87 L CA -2.124 52.742 54.840 0.042 0.000 0.812 87 L CB 1.340 43.425 42.059 0.043 0.000 1.257 87 L HN 0.370 nan 8.230 nan 0.000 0.435 88 P HA -0.069 nan 4.420 nan 0.000 0.264 88 P C -0.515 176.788 177.300 0.005 0.000 1.183 88 P CA -0.205 62.917 63.100 0.037 0.000 0.763 88 P CB 0.312 32.025 31.700 0.023 0.000 0.807 89 K N 3.326 123.738 120.400 0.019 0.000 2.397 89 K HA -0.186 4.134 4.320 0.001 0.000 0.263 89 K C 0.060 176.567 176.600 -0.155 0.000 1.143 89 K CA 0.391 56.594 56.287 -0.141 0.000 1.207 89 K CB 0.085 32.594 32.500 0.016 0.000 0.804 89 K HN 0.245 nan 8.250 nan 0.000 0.494 90 R N 4.393 124.762 120.500 -0.219 0.000 2.255 90 R HA 0.160 4.501 4.340 0.001 0.000 0.326 90 R C -0.994 175.235 176.300 -0.118 0.000 0.986 90 R CA -0.507 55.518 56.100 -0.126 0.000 0.847 90 R CB 0.891 31.142 30.300 -0.082 0.000 1.111 90 R HN 0.538 nan 8.270 nan 0.000 0.452 91 K N 2.791 123.145 120.400 -0.075 0.000 2.258 91 K HA 0.184 4.505 4.320 0.001 0.000 0.284 91 K C -0.837 175.757 176.600 -0.010 0.000 1.051 91 K CA -0.294 55.967 56.287 -0.042 0.000 0.923 91 K CB 0.805 33.226 32.500 -0.131 0.000 1.046 91 K HN 0.463 nan 8.250 nan 0.000 0.474 92 E N 3.611 123.852 120.200 0.069 0.000 2.185 92 E HA 0.186 4.537 4.350 0.001 0.000 0.261 92 E C -1.258 175.375 176.600 0.055 0.000 0.879 92 E CA -0.707 55.734 56.400 0.068 0.000 0.756 92 E CB 1.950 31.731 29.700 0.134 0.000 1.152 92 E HN 0.376 nan 8.360 nan 0.000 0.416 93 V N 5.461 125.380 119.914 0.009 0.000 2.408 93 V HA 0.239 4.360 4.120 0.001 0.000 0.267 93 V C 0.651 176.739 176.094 -0.009 0.000 1.047 93 V CA -0.469 61.835 62.300 0.007 0.000 0.937 93 V CB 0.303 32.108 31.823 -0.029 0.000 0.999 93 V HN 0.450 nan 8.190 nan 0.000 0.472 94 I N 1.918 122.457 120.570 -0.052 0.000 2.918 94 I HA 0.445 4.616 4.170 0.001 0.000 0.316 94 I C 0.635 176.747 176.117 -0.009 0.000 1.001 94 I CA -0.953 60.346 61.300 -0.001 0.000 1.142 94 I CB 0.995 38.992 38.000 -0.004 0.000 1.356 94 I HN 0.760 nan 8.210 nan 0.000 0.524 95 c N 2.826 121.420 118.600 -0.010 0.000 2.477 95 c HA -0.136 4.434 4.570 0.001 0.000 0.246 95 c C 1.138 175.213 174.090 -0.025 0.000 1.104 95 c CA -0.127 56.181 56.329 -0.035 0.000 2.768 95 c CB -2.556 39.947 42.510 -0.013 0.000 1.654 95 c HN 0.779 nan 8.230 nan 0.000 0.366 96 R N 1.528 122.004 120.500 -0.041 0.000 2.519 96 R HA 0.533 4.874 4.340 0.001 0.000 0.244 96 R C 1.292 177.571 176.300 -0.036 0.000 1.241 96 R CA -0.173 55.906 56.100 -0.035 0.000 1.120 96 R CB 0.300 30.573 30.300 -0.045 0.000 1.333 96 R HN 0.663 nan 8.270 nan 0.000 0.587 97 G N 0.345 109.126 108.800 -0.031 0.000 3.401 97 G HA2 0.085 4.045 3.960 0.001 0.000 0.251 97 G HA3 0.085 4.045 3.960 0.001 0.000 0.251 97 G C -0.334 174.543 174.900 -0.038 0.000 0.960 97 G CA 0.045 45.127 45.100 -0.030 0.000 1.900 97 G HN 0.249 nan 8.290 nan 0.000 0.645 98 S N -0.430 115.239 115.700 -0.051 0.000 2.536 98 S HA 0.369 4.840 4.470 0.001 0.000 0.287 98 S C 0.340 174.897 174.600 -0.071 0.000 1.101 98 S CA -0.757 57.407 58.200 -0.061 0.000 0.950 98 S CB 1.407 64.565 63.200 -0.071 0.000 1.056 98 S HN 0.184 nan 8.310 nan 0.000 0.481 99 D N 2.460 122.821 120.400 -0.064 0.000 2.363 99 D HA 0.049 4.690 4.640 0.001 0.000 0.226 99 D C 0.236 176.485 176.300 -0.086 0.000 1.020 99 D CA 0.543 54.504 54.000 -0.065 0.000 0.892 99 D CB -0.046 40.725 40.800 -0.049 0.000 0.900 99 D HN 0.531 nan 8.370 nan 0.000 0.531 100 D N 0.202 120.539 120.400 -0.105 0.000 2.339 100 D HA 0.005 4.646 4.640 0.001 0.000 0.217 100 D C 0.246 176.418 176.300 -0.213 0.000 1.050 100 D CA 0.025 53.941 54.000 -0.139 0.000 0.856 100 D CB 0.192 40.917 40.800 -0.126 0.000 0.922 100 D HN 0.084 nan 8.370 nan 0.000 0.518 101 D N 0.320 120.600 120.400 -0.199 0.000 2.368 101 D HA -0.034 4.607 4.640 0.001 0.000 0.240 101 D C 0.365 176.469 176.300 -0.326 0.000 1.169 101 D CA -0.028 53.811 54.000 -0.267 0.000 0.906 101 D CB 0.391 41.082 40.800 -0.181 0.000 1.187 101 D HN 0.118 nan 8.370 nan 0.000 0.435 102 Y N 0.491 120.579 120.300 -0.353 0.000 2.805 102 Y HA -0.153 4.397 4.550 0.001 0.000 0.337 102 Y C 2.177 177.787 175.900 -0.483 0.000 1.252 102 Y CA 0.153 57.959 58.100 -0.491 0.000 1.515 102 Y CB 0.320 38.190 38.460 -0.984 0.000 1.305 102 Y HN 0.311 nan 8.280 nan 0.000 0.600 103 S N 2.757 118.393 115.700 -0.108 0.000 2.423 103 S HA -0.244 4.226 4.470 0.001 0.000 0.231 103 S C 1.602 176.193 174.600 -0.015 0.000 1.014 103 S CA 1.088 59.257 58.200 -0.051 0.000 0.965 103 S CB -0.854 62.356 63.200 0.017 0.000 0.785 103 S HN 0.738 nan 8.310 nan 0.000 0.495 104 F N 1.317 121.320 119.950 0.089 0.000 2.494 104 F HA 0.158 4.686 4.527 0.001 0.000 0.298 104 F C 1.835 177.662 175.800 0.045 0.000 1.106 104 F CA -0.867 57.164 58.000 0.052 0.000 1.452 104 F CB -1.739 37.277 39.000 0.027 0.000 1.085 104 F HN 0.221 nan 8.300 nan 0.000 0.569 105 c N 0.788 119.349 118.600 -0.064 0.000 2.449 105 c HA -0.004 4.567 4.570 0.001 0.000 0.283 105 c C 2.504 176.625 174.090 0.052 0.000 1.453 105 c CA 0.438 56.777 56.329 0.016 0.000 1.779 105 c CB -1.803 40.634 42.510 -0.123 0.000 1.779 105 c HN 0.499 nan 8.230 nan 0.000 0.546 106 R N 1.048 121.580 120.500 0.053 0.000 2.313 106 R HA 0.181 4.521 4.340 0.001 0.000 0.199 106 R C 0.961 177.299 176.300 0.063 0.000 0.958 106 R CA -0.010 56.117 56.100 0.044 0.000 1.047 106 R CB -0.054 30.265 30.300 0.033 0.000 0.955 106 R HN 0.424 nan 8.270 nan 0.000 0.481 107 A N 1.532 124.414 122.820 0.104 0.000 2.545 107 A HA 0.061 4.382 4.320 0.001 0.000 0.253 107 A C 0.064 177.678 177.584 0.050 0.000 1.074 107 A CA -0.088 52.001 52.037 0.086 0.000 0.760 107 A CB 0.001 19.070 19.000 0.116 0.000 1.005 107 A HN 0.089 nan 8.150 nan 0.000 0.506 108 L N 2.227 123.466 121.223 0.027 0.000 2.543 108 L HA 0.246 4.586 4.340 0.001 0.000 0.231 108 L C 1.858 178.723 176.870 -0.007 0.000 1.194 108 L CA 0.265 55.111 54.840 0.010 0.000 0.823 108 L CB 0.118 42.179 42.059 0.004 0.000 1.374 108 L HN 0.917 nan 8.230 nan 0.000 0.507 109 K N 0.313 120.701 120.400 -0.019 0.000 1.975 109 K HA -0.115 4.205 4.320 0.001 0.000 0.224 109 K C 1.016 177.572 176.600 -0.074 0.000 1.038 109 K CA 1.592 57.856 56.287 -0.039 0.000 1.009 109 K CB -0.879 31.598 32.500 -0.039 0.000 0.750 109 K HN 0.805 nan 8.250 nan 0.000 0.445 110 G N 1.713 110.465 108.800 -0.079 0.000 3.340 110 G HA2 -0.062 3.899 3.960 0.001 0.000 0.240 110 G HA3 -0.062 3.899 3.960 0.001 0.000 0.240 110 G C -0.091 174.754 174.900 -0.092 0.000 1.327 110 G CA -0.122 44.913 45.100 -0.107 0.000 1.170 110 G HN 0.464 nan 8.290 nan 0.000 0.520 111 E N 0.280 120.435 120.200 -0.075 0.000 2.343 111 E HA 0.269 4.620 4.350 0.001 0.000 0.269 111 E C -0.243 176.305 176.600 -0.087 0.000 1.047 111 E CA -0.433 55.937 56.400 -0.051 0.000 0.874 111 E CB 0.666 30.356 29.700 -0.016 0.000 1.033 111 E HN 0.031 nan 8.360 nan 0.000 0.409 112 T N 2.812 117.334 114.554 -0.054 0.000 2.779 112 T HA 0.167 4.518 4.350 0.001 0.000 0.296 112 T C -0.500 174.160 174.700 -0.066 0.000 0.938 112 T CA -0.446 61.602 62.100 -0.087 0.000 1.119 112 T CB 0.565 69.468 68.868 0.057 0.000 0.891 112 T HN 0.191 nan 8.240 nan 0.000 0.526 113 V N 5.327 125.141 119.914 -0.168 0.000 2.348 113 V HA 0.341 4.462 4.120 0.001 0.000 0.270 113 V C 0.323 176.375 176.094 -0.071 0.000 1.037 113 V CA -0.724 61.521 62.300 -0.092 0.000 0.872 113 V CB 0.723 32.483 31.823 -0.107 0.000 1.002 113 V HN 0.759 nan 8.190 nan 0.000 0.464 114 N N 3.403 122.154 118.700 0.086 0.000 2.746 114 N HA 0.302 5.043 4.740 0.001 0.000 0.250 114 N C -0.778 174.771 175.510 0.065 0.000 1.146 114 N CA -0.031 53.150 53.050 0.217 0.000 0.828 114 N CB 1.610 40.313 38.487 0.359 0.000 1.158 114 N HN 0.627 nan 8.380 nan 0.000 0.519 115 T N 0.785 115.310 114.554 -0.048 0.000 2.906 115 T HA 0.612 4.963 4.350 0.001 0.000 0.295 115 T C -0.997 173.551 174.700 -0.253 0.000 1.061 115 T CA -0.198 61.852 62.100 -0.082 0.000 1.000 115 T CB 0.990 69.875 68.868 0.029 0.000 1.103 115 T HN 0.237 nan 8.240 nan 0.000 0.486 116 T N 4.202 118.646 114.554 -0.183 0.000 2.807 116 T HA 0.665 5.016 4.350 0.001 0.000 0.279 116 T C -0.666 174.033 174.700 -0.001 0.000 0.993 116 T CA -0.434 61.567 62.100 -0.165 0.000 0.970 116 T CB 0.515 69.307 68.868 -0.127 0.000 0.950 116 T HN 0.499 nan 8.240 nan 0.000 0.441 117 I N 2.845 123.438 120.570 0.038 0.000 2.466 117 I HA 0.322 4.493 4.170 0.001 0.000 0.289 117 I C 0.414 176.619 176.117 0.147 0.000 1.026 117 I CA -0.836 60.524 61.300 0.100 0.000 1.078 117 I CB 2.147 40.169 38.000 0.037 0.000 1.249 117 I HN 0.660 nan 8.210 nan 0.000 0.429 118 S N 5.914 121.687 115.700 0.122 0.000 2.584 118 S HA 0.675 5.145 4.470 0.001 0.000 0.273 118 S C -0.563 174.119 174.600 0.137 0.000 1.311 118 S CA -0.460 57.761 58.200 0.034 0.000 1.034 118 S CB 0.901 64.095 63.200 -0.010 0.000 0.939 118 S HN 0.451 nan 8.310 nan 0.000 0.513 119 F N -0.932 119.057 119.950 0.066 0.000 2.650 119 F HA 0.875 5.402 4.527 0.001 0.000 0.320 119 F C -0.673 175.172 175.800 0.076 0.000 1.091 119 F CA -1.093 56.951 58.000 0.073 0.000 0.962 119 F CB 1.414 40.448 39.000 0.057 0.000 1.363 119 F HN 0.688 nan 8.300 nan 0.000 0.482 120 S N 1.128 117.045 115.700 0.361 0.000 2.736 120 S HA 0.579 5.049 4.470 0.001 0.000 0.285 120 S C -1.683 173.138 174.600 0.368 0.000 1.163 120 S CA -0.403 57.956 58.200 0.265 0.000 1.025 120 S CB 0.924 64.186 63.200 0.104 0.000 1.030 120 S HN 0.805 nan 8.310 nan 0.000 0.486 121 F N 4.389 124.485 119.950 0.243 0.000 2.334 121 F HA 0.453 4.981 4.527 0.001 0.000 0.367 121 F C 0.372 176.206 175.800 0.057 0.000 1.115 121 F CA -0.860 57.211 58.000 0.118 0.000 1.116 121 F CB 0.712 39.762 39.000 0.084 0.000 1.230 121 F HN 0.576 nan 8.300 nan 0.000 0.484 122 K N 3.913 124.091 120.400 -0.370 0.000 2.414 122 K HA 0.223 4.544 4.320 0.001 0.000 0.272 122 K C 0.684 176.848 176.600 -0.727 0.000 0.993 122 K CA 0.097 56.146 56.287 -0.395 0.000 0.964 122 K CB 0.303 32.638 32.500 -0.274 0.000 0.925 122 K HN 0.833 nan 8.250 nan 0.000 0.487 123 G N 2.581 111.148 108.800 -0.388 0.000 2.484 123 G HA2 0.068 4.029 3.960 0.001 0.000 0.235 123 G HA3 0.068 4.029 3.960 0.001 0.000 0.235 123 G C 0.480 175.168 174.900 -0.353 0.000 1.282 123 G CA -0.538 44.376 45.100 -0.310 0.000 0.857 123 G HN 0.517 nan 8.290 nan 0.000 0.571 124 I N 0.294 120.716 120.570 -0.246 0.000 3.584 124 I HA -0.026 4.145 4.170 0.001 0.000 0.260 124 I C 1.810 177.870 176.117 -0.096 0.000 1.324 124 I CA 0.196 61.409 61.300 -0.146 0.000 1.251 124 I CB 0.246 38.217 38.000 -0.048 0.000 1.388 124 I HN 0.672 nan 8.210 nan 0.000 0.665 125 K N 1.412 121.790 120.400 -0.036 0.000 2.054 125 K HA 0.121 4.442 4.320 0.001 0.000 0.207 125 K C 0.350 176.843 176.600 -0.179 0.000 1.031 125 K CA 0.601 56.793 56.287 -0.157 0.000 0.952 125 K CB -0.061 32.309 32.500 -0.216 0.000 0.775 125 K HN 0.312 nan 8.250 nan 0.000 0.447 126 F N 0.749 120.778 119.950 0.132 0.000 2.368 126 F HA 0.281 4.809 4.527 0.001 0.000 0.308 126 F C 0.410 176.383 175.800 0.287 0.000 1.198 126 F CA -0.659 57.451 58.000 0.183 0.000 1.130 126 F CB 1.363 40.474 39.000 0.185 0.000 1.300 126 F HN 0.003 nan 8.300 nan 0.000 0.537 127 S N -0.974 115.004 115.700 0.463 0.000 2.667 127 S HA 0.381 4.852 4.470 0.001 0.000 0.292 127 S C 0.271 175.063 174.600 0.319 0.000 1.126 127 S CA -0.854 57.599 58.200 0.423 0.000 0.881 127 S CB 2.008 65.382 63.200 0.289 0.000 1.132 127 S HN 0.709 nan 8.310 nan 0.000 0.492 128 K N -0.244 120.400 120.400 0.406 0.000 3.536 128 K HA -0.222 4.099 4.320 0.001 0.000 0.286 128 K C 0.539 177.176 176.600 0.062 0.000 0.958 128 K CA 1.499 57.934 56.287 0.247 0.000 1.166 128 K CB -1.625 30.943 32.500 0.114 0.000 1.492 128 K HN 0.924 nan 8.250 nan 0.000 0.428 129 G N 1.558 110.287 108.800 -0.119 0.000 2.415 129 G HA2 0.316 4.277 3.960 0.001 0.000 0.269 129 G HA3 0.316 4.277 3.960 0.001 0.000 0.269 129 G C -0.958 173.680 174.900 -0.437 0.000 1.209 129 G CA -0.321 44.641 45.100 -0.229 0.000 0.835 129 G HN 0.259 nan 8.290 nan 0.000 0.534 130 K N 1.034 121.308 120.400 -0.210 0.000 2.543 130 K HA -0.063 4.258 4.320 0.001 0.000 0.279 130 K C -0.870 175.552 176.600 -0.297 0.000 1.001 130 K CA 0.940 57.141 56.287 -0.144 0.000 1.088 130 K CB 0.177 32.651 32.500 -0.042 0.000 0.863 130 K HN 0.486 nan 8.250 nan 0.000 0.488 131 Y N 1.937 122.271 120.300 0.056 0.000 2.323 131 Y HA 0.246 4.797 4.550 0.001 0.000 0.331 131 Y C 0.451 176.379 175.900 0.047 0.000 1.092 131 Y CA -0.397 57.730 58.100 0.046 0.000 1.150 131 Y CB 1.273 39.755 38.460 0.036 0.000 1.200 131 Y HN 0.386 nan 8.280 nan 0.000 0.472 132 K N 3.213 123.723 120.400 0.183 0.000 2.545 132 K HA 0.549 4.869 4.320 0.001 0.000 0.252 132 K C -1.918 174.766 176.600 0.142 0.000 0.948 132 K CA -0.476 55.896 56.287 0.142 0.000 0.827 132 K CB 1.224 33.780 32.500 0.092 0.000 1.128 132 K HN 0.841 nan 8.250 nan 0.000 0.429 133 C N 5.169 124.556 119.300 0.145 0.000 2.319 133 C HA 0.507 4.968 4.460 0.001 0.000 0.323 133 C C -0.413 174.665 174.990 0.147 0.000 1.277 133 C CA -0.464 58.617 59.018 0.105 0.000 1.517 133 C CB 0.444 28.179 27.740 -0.009 0.000 2.206 133 C HN 0.601 nan 8.230 nan 0.000 0.486 134 V N 7.244 127.267 119.914 0.182 0.000 2.461 134 V HA 0.397 4.518 4.120 0.001 0.000 0.275 134 V C 0.304 176.508 176.094 0.183 0.000 1.047 134 V CA -0.041 62.388 62.300 0.215 0.000 0.955 134 V CB 1.263 33.223 31.823 0.229 0.000 0.988 134 V HN 0.807 nan 8.190 nan 0.000 0.471 135 V N 2.425 122.390 119.914 0.085 0.000 2.409 135 V HA 0.650 4.771 4.120 0.001 0.000 0.291 135 V C -0.425 175.666 176.094 -0.004 0.000 1.020 135 V CA -0.502 61.747 62.300 -0.086 0.000 0.848 135 V CB 1.570 33.125 31.823 -0.446 0.000 0.990 135 V HN 0.922 nan 8.190 nan 0.000 0.430 136 E N 4.113 124.327 120.200 0.023 0.000 2.102 136 E HA 0.698 5.049 4.350 0.001 0.000 0.263 136 E C -0.168 176.377 176.600 -0.093 0.000 0.894 136 E CA -0.687 55.718 56.400 0.009 0.000 0.746 136 E CB 1.583 31.384 29.700 0.168 0.000 1.129 136 E HN 1.122 nan 8.360 nan 0.000 0.416 137 A N 5.507 128.060 122.820 -0.444 0.000 2.320 137 A HA 0.503 4.824 4.320 0.001 0.000 0.287 137 A C -0.416 176.902 177.584 -0.443 0.000 1.181 137 A CA -0.279 51.483 52.037 -0.459 0.000 0.831 137 A CB 0.149 18.479 19.000 -1.116 0.000 1.102 137 A HN 0.663 nan 8.150 nan 0.000 0.513 138 I N 2.648 122.903 120.570 -0.526 0.000 2.499 138 I HA 0.482 4.653 4.170 0.001 0.000 0.288 138 I C 0.176 175.968 176.117 -0.542 0.000 1.048 138 I CA -0.125 60.838 61.300 -0.562 0.000 1.062 138 I CB 2.278 39.802 38.000 -0.794 0.000 1.238 138 I HN 0.778 nan 8.210 nan 0.000 0.426 139 S N 4.000 119.540 115.700 -0.267 0.000 2.671 139 S HA 1.023 5.493 4.470 0.001 0.000 0.277 139 S C -0.448 174.119 174.600 -0.056 0.000 1.165 139 S CA -0.218 57.895 58.200 -0.147 0.000 0.822 139 S CB 2.296 65.436 63.200 -0.100 0.000 1.150 139 S HN 1.426 nan 8.310 nan 0.000 0.479 140 G N 0.539 109.329 108.800 -0.017 0.000 2.381 140 G HA2 0.236 4.197 3.960 0.001 0.000 0.672 140 G HA3 0.236 4.197 3.960 0.001 0.000 0.672 140 G C 0.423 175.332 174.900 0.015 0.000 1.324 140 G CA 0.410 45.511 45.100 0.002 0.000 0.975 140 G HN 1.849 nan 8.290 nan 0.000 0.593 141 S N -0.303 115.405 115.700 0.014 0.000 2.335 141 S HA 0.097 4.568 4.470 0.001 0.000 0.216 141 S C -0.937 173.676 174.600 0.021 0.000 1.032 141 S CA 1.747 59.957 58.200 0.017 0.000 1.000 141 S CB -1.094 62.114 63.200 0.012 0.000 0.928 141 S HN 0.751 nan 8.310 nan 0.000 0.434 142 P HA 0.350 nan 4.420 nan 0.000 0.287 142 P C -0.892 176.424 177.300 0.026 0.000 1.294 142 P CA -0.445 62.670 63.100 0.025 0.000 0.776 142 P CB 0.395 32.108 31.700 0.022 0.000 0.889 143 E N 2.184 122.407 120.200 0.039 0.000 2.465 143 E HA 0.141 4.492 4.350 0.001 0.000 0.260 143 E C -0.722 175.885 176.600 0.013 0.000 0.980 143 E CA -0.104 56.314 56.400 0.031 0.000 0.927 143 E CB 0.144 29.903 29.700 0.098 0.000 0.934 143 E HN 0.410 nan 8.360 nan 0.000 0.459 144 E N 2.739 122.926 120.200 -0.021 0.000 2.340 144 E HA 0.207 4.558 4.350 0.001 0.000 0.273 144 E C -0.833 175.742 176.600 -0.042 0.000 0.891 144 E CA -1.047 55.347 56.400 -0.009 0.000 0.757 144 E CB 1.667 31.376 29.700 0.015 0.000 1.231 144 E HN 0.630 nan 8.360 nan 0.000 0.439 145 M N 3.802 123.392 119.600 -0.017 0.000 2.327 145 M HA 0.037 4.518 4.480 0.001 0.000 0.353 145 M C -0.508 175.803 176.300 0.018 0.000 1.539 145 M CA 0.404 55.687 55.300 -0.028 0.000 1.039 145 M CB 0.321 32.932 32.600 0.017 0.000 1.967 145 M HN 0.720 nan 8.290 nan 0.000 0.459 146 L N 6.300 127.499 121.223 -0.039 0.000 2.202 146 L HA 0.228 4.568 4.340 0.001 0.000 0.205 146 L C -0.067 176.987 176.870 0.306 0.000 1.083 146 L CA 0.295 55.196 54.840 0.103 0.000 0.790 146 L CB -0.026 42.039 42.059 0.011 0.000 0.942 146 L HN 0.860 nan 8.230 nan 0.000 0.452 147 F N -3.250 116.777 119.950 0.129 0.000 2.799 147 F HA 0.448 4.976 4.527 0.001 0.000 0.316 147 F C -1.392 174.457 175.800 0.082 0.000 1.155 147 F CA -2.071 56.007 58.000 0.130 0.000 0.916 147 F CB 0.691 39.774 39.000 0.138 0.000 1.294 147 F HN -0.350 nan 8.300 nan 0.000 0.447 148 c N 3.378 122.244 118.600 0.443 0.000 2.431 148 c HA 0.877 5.448 4.570 0.001 0.000 0.321 148 c C -1.402 172.880 174.090 0.320 0.000 1.202 148 c CA -0.584 55.931 56.329 0.309 0.000 1.398 148 c CB 0.436 43.054 42.510 0.180 0.000 2.047 148 c HN 0.871 nan 8.230 nan 0.000 0.465 149 L N 5.204 126.595 121.223 0.280 0.000 2.381 149 L HA 0.516 4.856 4.340 0.001 0.000 0.274 149 L C -0.425 176.580 176.870 0.224 0.000 0.988 149 L CA -0.288 54.640 54.840 0.147 0.000 0.824 149 L CB 2.031 44.138 42.059 0.081 0.000 1.263 149 L HN 0.667 nan 8.230 nan 0.000 0.410 150 E N 3.222 123.503 120.200 0.135 0.000 2.081 150 E HA 0.338 4.689 4.350 0.001 0.000 0.281 150 E C -1.305 175.371 176.600 0.126 0.000 0.986 150 E CA -0.348 56.148 56.400 0.159 0.000 0.796 150 E CB 0.998 30.756 29.700 0.095 0.000 1.085 150 E HN 0.197 nan 8.360 nan 0.000 0.398 151 F N 2.357 122.320 119.950 0.020 0.000 2.410 151 F HA 0.253 4.780 4.527 0.001 0.000 0.349 151 F C 0.032 175.851 175.800 0.033 0.000 1.117 151 F CA -0.772 57.240 58.000 0.020 0.000 1.104 151 F CB 1.046 40.009 39.000 -0.061 0.000 1.122 151 F HN 0.125 nan 8.300 nan 0.000 0.483 152 V N 5.904 125.898 119.914 0.133 0.000 2.417 152 V HA 0.418 4.538 4.120 0.001 0.000 0.291 152 V C -0.370 175.799 176.094 0.124 0.000 1.024 152 V CA -0.836 61.533 62.300 0.116 0.000 0.861 152 V CB 1.945 33.807 31.823 0.065 0.000 0.985 152 V HN 0.637 nan 8.190 nan 0.000 0.436 153 I N 5.726 126.389 120.570 0.155 0.000 2.437 153 I HA 0.405 4.576 4.170 0.001 0.000 0.279 153 I C -0.879 175.358 176.117 0.200 0.000 1.028 153 I CA -0.442 60.951 61.300 0.155 0.000 1.142 153 I CB 0.605 38.668 38.000 0.105 0.000 1.266 153 I HN 0.381 nan 8.210 nan 0.000 0.461 154 L N 7.300 128.619 121.223 0.160 0.000 2.417 154 L HA 0.352 4.692 4.340 0.001 0.000 0.268 154 L C -0.166 176.854 176.870 0.250 0.000 1.158 154 L CA 0.166 55.108 54.840 0.170 0.000 0.819 154 L CB 0.862 42.995 42.059 0.124 0.000 1.112 154 L HN 0.681 nan 8.230 nan 0.000 0.458 155 H N 2.382 121.526 119.070 0.123 0.000 2.797 155 H HA 0.515 5.072 4.556 0.001 0.000 0.372 155 H C -1.071 174.315 175.328 0.096 0.000 1.168 155 H CA -0.647 55.483 56.048 0.136 0.000 1.163 155 H CB 2.089 31.968 29.762 0.195 0.000 1.778 155 H HN 0.622 nan 8.280 nan 0.000 0.551 156 Q N 2.626 122.389 119.800 -0.062 0.000 3.091 156 Q HA 0.228 4.568 4.340 0.001 0.000 0.203 156 Q C -3.260 172.636 176.000 -0.174 0.000 0.768 156 Q CA -1.766 53.919 55.803 -0.198 0.000 0.955 156 Q CB 1.171 29.887 28.738 -0.037 0.000 1.533 156 Q HN 0.319 nan 8.270 nan 0.000 0.472 157 P HA 0.168 nan 4.420 nan 0.000 0.284 157 P C -0.174 177.103 177.300 -0.038 0.000 1.343 157 P CA 0.331 63.386 63.100 -0.075 0.000 0.826 157 P CB 0.739 32.419 31.700 -0.034 0.000 0.956 158 N N 0.000 118.700 118.700 0.000 0.000 1.763 158 N HA 0.000 4.741 4.740 0.001 0.000 0.220 158 N CA 0.000 53.051 53.050 0.002 0.000 0.885 158 N CB 0.000 38.490 38.487 0.005 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667