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 2onu_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLTRKQCDFT KLIMAGYDLE LNNGSTQDFD VMFHGPNGTA YEGGIWKVHV DATA SEQUENCE TLPDDYPFAS PSIGFMNKLL HPNVDEASGS VCLDVINQTW TPLYSLVNVF DATA SEQUENCE EVFLPQLLTY PNPSDPLNSD AASLLMKDKN IYEEKVKEYV KLYASKDLWE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.617 174.600 0.029 0.000 1.055 3 S CA 0.000 58.213 58.200 0.022 0.000 1.107 3 S CB 0.000 63.212 63.200 0.020 0.000 0.593 4 L N 3.698 124.936 121.223 0.026 0.000 2.262 4 L HA 0.493 4.834 4.340 0.000 0.000 0.288 4 L C 0.831 177.725 176.870 0.040 0.000 1.035 4 L CA -0.449 54.409 54.840 0.031 0.000 0.820 4 L CB 1.184 43.253 42.059 0.017 0.000 1.204 4 L HN 0.227 nan 8.230 nan 0.000 0.424 5 T N -0.938 113.651 114.554 0.059 0.000 2.788 5 T HA 0.248 4.599 4.350 0.000 0.000 0.287 5 T C 1.170 175.927 174.700 0.094 0.000 1.007 5 T CA -0.484 61.662 62.100 0.077 0.000 1.005 5 T CB 1.176 70.102 68.868 0.098 0.000 1.012 5 T HN 0.536 nan 8.240 nan 0.000 0.530 6 R N 0.082 120.654 120.500 0.120 0.000 2.115 6 R HA 0.018 4.358 4.340 0.000 0.000 0.226 6 R C 2.541 179.038 176.300 0.327 0.000 1.100 6 R CA 0.912 57.133 56.100 0.200 0.000 0.980 6 R CB -0.270 30.122 30.300 0.152 0.000 0.875 6 R HN 0.612 nan 8.270 nan 0.000 0.445 7 K N 0.867 121.457 120.400 0.316 0.000 2.059 7 K HA -0.260 4.060 4.320 0.000 0.000 0.212 7 K C 2.131 178.827 176.600 0.160 0.000 1.050 7 K CA 1.791 58.208 56.287 0.216 0.000 0.927 7 K CB -0.054 32.550 32.500 0.173 0.000 0.714 7 K HN 0.149 nan 8.250 nan 0.000 0.447 8 Q N -0.984 118.907 119.800 0.152 0.000 2.137 8 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 8 Q C 1.252 177.371 176.000 0.197 0.000 0.960 8 Q CA 1.527 57.422 55.803 0.153 0.000 0.847 8 Q CB 0.283 29.085 28.738 0.106 0.000 0.915 8 Q HN 0.423 nan 8.270 nan 0.000 0.448 9 C N -0.065 119.302 119.300 0.111 0.000 3.188 9 C HA 0.209 4.669 4.460 0.000 0.000 0.315 9 C C 1.603 176.517 174.990 -0.127 0.000 1.285 9 C CA -0.450 58.544 59.018 -0.041 0.000 1.729 9 C CB -0.110 27.601 27.740 -0.048 0.000 2.257 9 C HN 0.474 nan 8.230 nan 0.000 0.645 10 D N 2.217 122.643 120.400 0.043 0.000 2.149 10 D HA -0.136 4.504 4.640 0.000 0.000 0.198 10 D C 1.709 177.967 176.300 -0.070 0.000 0.990 10 D CA 1.319 55.350 54.000 0.051 0.000 0.839 10 D CB -0.458 40.492 40.800 0.250 0.000 0.948 10 D HN 0.655 nan 8.370 nan 0.000 0.460 11 F N 1.068 120.877 119.950 -0.234 0.000 2.250 11 F HA -0.183 4.344 4.527 0.000 0.000 0.301 11 F C 2.171 177.778 175.800 -0.321 0.000 1.077 11 F CA 1.614 59.309 58.000 -0.508 0.000 1.348 11 F CB -1.407 36.979 39.000 -1.024 0.000 1.040 11 F HN -0.090 nan 8.300 nan 0.000 0.509 12 T N -1.957 111.978 114.554 -1.031 0.000 2.962 12 T HA -0.120 4.230 4.350 0.000 0.000 0.270 12 T C 1.655 176.159 174.700 -0.327 0.000 1.088 12 T CA 1.324 62.977 62.100 -0.746 0.000 1.127 12 T CB -0.524 67.954 68.868 -0.651 0.000 0.883 12 T HN 0.482 nan 8.240 nan 0.000 0.493 13 K N 0.642 120.904 120.400 -0.230 0.000 2.103 13 K HA 0.181 4.501 4.320 0.000 0.000 0.204 13 K C 2.240 178.799 176.600 -0.068 0.000 1.052 13 K CA 0.903 57.124 56.287 -0.109 0.000 0.945 13 K CB -0.337 32.128 32.500 -0.059 0.000 0.722 13 K HN 0.345 nan 8.250 nan 0.000 0.443 14 L N 0.770 121.927 121.223 -0.111 0.000 2.046 14 L HA -0.181 4.159 4.340 0.000 0.000 0.208 14 L C 2.277 179.179 176.870 0.053 0.000 1.077 14 L CA 1.129 55.907 54.840 -0.104 0.000 0.747 14 L CB -0.388 41.504 42.059 -0.279 0.000 0.896 14 L HN 0.132 nan 8.230 nan 0.000 0.432 15 I N -0.677 119.877 120.570 -0.027 0.000 2.179 15 I HA -0.340 3.830 4.170 0.000 0.000 0.242 15 I C 2.567 178.690 176.117 0.010 0.000 1.088 15 I CA 1.574 62.875 61.300 0.002 0.000 1.357 15 I CB -0.210 37.757 38.000 -0.054 0.000 1.051 15 I HN 0.228 nan 8.210 nan 0.000 0.409 16 M N 0.171 119.756 119.600 -0.025 0.000 2.108 16 M HA -0.205 4.275 4.480 0.000 0.000 0.261 16 M C 2.395 178.716 176.300 0.036 0.000 1.066 16 M CA 2.017 57.311 55.300 -0.010 0.000 1.107 16 M CB -0.517 32.062 32.600 -0.036 0.000 1.356 16 M HN 0.309 nan 8.290 nan 0.000 0.406 17 A N -0.314 122.562 122.820 0.093 0.000 2.125 17 A HA 0.171 4.491 4.320 0.000 0.000 0.219 17 A C 1.777 179.441 177.584 0.133 0.000 1.156 17 A CA 1.330 53.466 52.037 0.166 0.000 0.671 17 A CB -0.876 18.308 19.000 0.305 0.000 0.794 17 A HN 0.721 nan 8.150 nan 0.000 0.459 18 G N -3.360 105.501 108.800 0.101 0.000 2.154 18 G HA2 -0.210 3.751 3.960 0.000 0.000 0.186 18 G HA3 -0.210 3.751 3.960 0.000 0.000 0.186 18 G C -0.065 174.797 174.900 -0.064 0.000 1.000 18 G CA -0.084 45.008 45.100 -0.013 0.000 0.664 18 G HN 0.381 nan 8.290 nan 0.000 0.513 19 Y N 1.134 121.423 120.300 -0.018 0.000 2.346 19 Y HA 0.432 4.982 4.550 0.000 0.000 0.330 19 Y C 0.733 176.626 175.900 -0.012 0.000 1.178 19 Y CA 0.083 58.171 58.100 -0.020 0.000 1.331 19 Y CB 0.902 39.315 38.460 -0.079 0.000 1.253 19 Y HN 0.134 nan 8.280 nan 0.000 0.529 20 D N 4.338 124.812 120.400 0.123 0.000 2.347 20 D HA 0.357 4.997 4.640 0.000 0.000 0.235 20 D C -1.417 174.939 176.300 0.093 0.000 1.149 20 D CA -0.292 53.761 54.000 0.088 0.000 0.850 20 D CB 0.086 40.932 40.800 0.077 0.000 1.061 20 D HN 0.445 nan 8.370 nan 0.000 0.487 21 L N 0.830 122.094 121.223 0.069 0.000 2.415 21 L HA 0.764 5.104 4.340 0.000 0.000 0.256 21 L C -1.026 175.864 176.870 0.033 0.000 1.010 21 L CA -0.754 54.118 54.840 0.053 0.000 0.826 21 L CB 2.080 44.167 42.059 0.047 0.000 1.405 21 L HN 0.198 nan 8.230 nan 0.000 0.410 22 E N 1.444 121.661 120.200 0.029 0.000 2.260 22 E HA 0.530 4.880 4.350 0.000 0.000 0.266 22 E C -1.410 175.194 176.600 0.006 0.000 0.887 22 E CA -0.717 55.686 56.400 0.005 0.000 0.777 22 E CB 1.856 31.555 29.700 -0.001 0.000 1.205 22 E HN 0.748 nan 8.360 nan 0.000 0.414 23 L N 3.042 124.222 121.223 -0.073 0.000 2.461 23 L HA 0.206 4.546 4.340 0.000 0.000 0.272 23 L C 0.263 177.112 176.870 -0.035 0.000 1.197 23 L CA -0.323 54.458 54.840 -0.098 0.000 0.836 23 L CB 0.213 42.123 42.059 -0.249 0.000 1.105 23 L HN 0.375 nan 8.230 nan 0.000 0.477 24 N N 2.708 121.403 118.700 -0.009 0.000 2.422 24 N HA 0.136 4.876 4.740 0.000 0.000 0.266 24 N C -0.242 175.254 175.510 -0.024 0.000 1.007 24 N CA -0.303 52.740 53.050 -0.011 0.000 0.941 24 N CB 0.850 39.342 38.487 0.008 0.000 1.115 24 N HN 0.550 nan 8.380 nan 0.000 0.492 25 N N 1.039 119.724 118.700 -0.024 0.000 2.716 25 N HA -0.232 4.508 4.740 0.000 0.000 0.250 25 N C 0.657 176.149 175.510 -0.031 0.000 1.033 25 N CA 0.490 53.526 53.050 -0.023 0.000 0.727 25 N CB -1.115 37.362 38.487 -0.017 0.000 0.950 25 N HN 0.913 nan 8.380 nan 0.000 0.541 26 G N -0.692 108.081 108.800 -0.045 0.000 2.296 26 G HA2 -0.378 3.582 3.960 0.000 0.000 0.282 26 G HA3 -0.378 3.582 3.960 0.000 0.000 0.282 26 G C 0.099 174.957 174.900 -0.069 0.000 1.014 26 G CA 0.700 45.764 45.100 -0.059 0.000 0.812 26 G HN 0.734 nan 8.290 nan 0.000 0.508 27 S N -0.629 115.026 115.700 -0.075 0.000 2.499 27 S HA 0.560 5.030 4.470 0.000 0.000 0.279 27 S C 1.718 176.239 174.600 -0.133 0.000 1.219 27 S CA 0.665 58.824 58.200 -0.069 0.000 1.062 27 S CB 0.998 64.176 63.200 -0.037 0.000 0.978 27 S HN 0.979 nan 8.310 nan 0.000 0.489 28 T N 2.295 116.773 114.554 -0.127 0.000 3.148 28 T HA 0.132 4.482 4.350 0.000 0.000 0.253 28 T C 0.860 175.566 174.700 0.009 0.000 1.134 28 T CA 0.483 62.452 62.100 -0.219 0.000 1.051 28 T CB -0.178 68.703 68.868 0.021 0.000 0.959 28 T HN 0.719 nan 8.240 nan 0.000 0.525 29 Q N 0.499 120.321 119.800 0.037 0.000 2.179 29 Q HA 0.279 4.619 4.340 0.000 0.000 0.213 29 Q C -0.779 175.164 176.000 -0.096 0.000 0.833 29 Q CA -0.201 55.609 55.803 0.011 0.000 0.990 29 Q CB 0.735 29.441 28.738 -0.052 0.000 1.132 29 Q HN 0.335 nan 8.270 nan 0.000 0.493 30 D N 0.374 120.771 120.400 -0.005 0.000 2.452 30 D HA 0.244 4.884 4.640 0.000 0.000 0.226 30 D C -1.518 174.793 176.300 0.019 0.000 1.366 30 D CA -0.375 53.541 54.000 -0.140 0.000 0.986 30 D CB 0.599 41.371 40.800 -0.045 0.000 1.420 30 D HN 0.049 nan 8.370 nan 0.000 0.583 31 F N 0.037 119.921 119.950 -0.110 0.000 2.668 31 F HA 0.626 5.153 4.527 0.000 0.000 0.309 31 F C -1.215 174.574 175.800 -0.019 0.000 1.117 31 F CA -1.039 56.903 58.000 -0.097 0.000 0.951 31 F CB 1.287 40.175 39.000 -0.187 0.000 1.323 31 F HN -0.191 nan 8.300 nan 0.000 0.451 32 D N 1.855 122.344 120.400 0.149 0.000 2.391 32 D HA 0.502 5.142 4.640 0.000 0.000 0.245 32 D C -1.065 175.269 176.300 0.058 0.000 1.069 32 D CA -0.309 53.720 54.000 0.048 0.000 0.831 32 D CB 2.325 43.095 40.800 -0.051 0.000 1.204 32 D HN 0.704 nan 8.370 nan 0.000 0.503 33 V N 1.735 121.672 119.914 0.038 0.000 2.680 33 V HA 0.541 4.661 4.120 0.000 0.000 0.309 33 V C -0.913 175.235 176.094 0.091 0.000 1.052 33 V CA -0.849 61.466 62.300 0.024 0.000 0.908 33 V CB 1.852 33.567 31.823 -0.180 0.000 1.001 33 V HN 0.349 nan 8.190 nan 0.000 0.431 34 M N 6.250 125.938 119.600 0.147 0.000 2.162 34 M HA 0.435 4.915 4.480 0.000 0.000 0.356 34 M C -0.783 175.797 176.300 0.467 0.000 1.303 34 M CA -0.068 55.365 55.300 0.221 0.000 1.116 34 M CB 0.515 33.203 32.600 0.147 0.000 1.632 34 M HN 0.791 nan 8.290 nan 0.000 0.469 35 F N 4.092 124.261 119.950 0.366 0.000 2.518 35 F HA 0.421 4.948 4.527 0.000 0.000 0.323 35 F C -0.625 175.477 175.800 0.504 0.000 1.129 35 F CA -0.606 57.722 58.000 0.546 0.000 0.920 35 F CB 1.014 40.383 39.000 0.616 0.000 1.160 35 F HN 0.536 nan 8.300 nan 0.000 0.440 36 H N 3.795 122.694 119.070 -0.286 0.000 2.489 36 H HA 0.342 4.898 4.556 0.000 0.000 0.322 36 H C 0.429 175.461 175.328 -0.493 0.000 1.091 36 H CA -0.509 55.394 56.048 -0.241 0.000 1.291 36 H CB 1.527 31.218 29.762 -0.119 0.000 1.436 36 H HN 0.941 nan 8.280 nan 0.000 0.480 37 G N 4.201 113.069 108.800 0.113 0.000 2.353 37 G HA2 0.022 3.982 3.960 0.000 0.000 0.239 37 G HA3 0.022 3.982 3.960 0.000 0.000 0.239 37 G C -2.328 172.642 174.900 0.117 0.000 1.295 37 G CA -0.774 44.478 45.100 0.253 0.000 0.884 37 G HN 0.395 nan 8.290 nan 0.000 0.537 38 P HA -0.017 nan 4.420 nan 0.000 0.265 38 P C 0.009 177.383 177.300 0.123 0.000 1.193 38 P CA -0.242 62.925 63.100 0.112 0.000 0.765 38 P CB 0.662 32.436 31.700 0.123 0.000 0.823 39 N N 1.492 120.247 118.700 0.091 0.000 2.441 39 N HA 0.109 4.849 4.740 0.000 0.000 0.251 39 N C 1.585 177.138 175.510 0.072 0.000 1.242 39 N CA 1.226 54.323 53.050 0.078 0.000 0.898 39 N CB -0.126 38.397 38.487 0.059 0.000 1.100 39 N HN 0.741 nan 8.380 nan 0.000 0.443 40 G N -0.043 108.793 108.800 0.061 0.000 2.166 40 G HA2 -0.292 3.669 3.960 0.000 0.000 0.260 40 G HA3 -0.292 3.669 3.960 0.000 0.000 0.260 40 G C 0.366 175.295 174.900 0.049 0.000 0.986 40 G CA 1.194 46.324 45.100 0.049 0.000 0.683 40 G HN 0.891 nan 8.290 nan 0.000 0.527 41 T N -4.199 110.400 114.554 0.074 0.000 2.938 41 T HA 0.799 5.149 4.350 0.000 0.000 0.285 41 T C 1.559 176.288 174.700 0.048 0.000 1.028 41 T CA 0.318 62.468 62.100 0.083 0.000 1.005 41 T CB 1.744 70.723 68.868 0.186 0.000 1.157 41 T HN 1.308 nan 8.240 nan 0.000 0.550 42 A N -0.273 122.517 122.820 -0.050 0.000 2.076 42 A HA 0.025 4.345 4.320 0.000 0.000 0.220 42 A C 1.572 179.018 177.584 -0.230 0.000 1.160 42 A CA 1.047 52.962 52.037 -0.204 0.000 0.653 42 A CB -1.283 17.490 19.000 -0.378 0.000 0.801 42 A HN 0.874 nan 8.150 nan 0.000 0.455 43 Y N 0.031 120.398 120.300 0.111 0.000 2.529 43 Y HA 0.148 4.698 4.550 0.000 0.000 0.290 43 Y C 1.015 177.069 175.900 0.257 0.000 1.177 43 Y CA 0.120 58.369 58.100 0.249 0.000 1.305 43 Y CB -0.273 38.294 38.460 0.177 0.000 1.047 43 Y HN 0.398 nan 8.280 nan 0.000 0.522 44 E N 0.399 120.741 120.200 0.237 0.000 2.452 44 E HA 0.163 4.513 4.350 0.000 0.000 0.261 44 E C 1.233 177.911 176.600 0.131 0.000 0.987 44 E CA 0.974 57.473 56.400 0.165 0.000 0.926 44 E CB 0.120 29.879 29.700 0.097 0.000 0.934 44 E HN 0.569 nan 8.360 nan 0.000 0.452 45 G N 2.724 111.589 108.800 0.109 0.000 2.179 45 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 45 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 45 G C 0.409 175.298 174.900 -0.019 0.000 0.977 45 G CA 0.011 45.139 45.100 0.048 0.000 0.641 45 G HN 0.843 nan 8.290 nan 0.000 0.533 46 G N -0.328 108.478 108.800 0.009 0.000 2.420 46 G HA2 0.623 4.583 3.960 0.000 0.000 0.284 46 G HA3 0.623 4.583 3.960 0.000 0.000 0.284 46 G C -0.209 174.420 174.900 -0.451 0.000 1.177 46 G CA -0.555 44.324 45.100 -0.368 0.000 0.841 46 G HN 0.689 nan 8.290 nan 0.000 0.527 47 I N 1.036 121.195 120.570 -0.685 0.000 2.465 47 I HA 0.399 4.569 4.170 0.000 0.000 0.291 47 I C -0.723 175.173 176.117 -0.368 0.000 1.014 47 I CA -0.765 60.290 61.300 -0.409 0.000 1.093 47 I CB 2.104 39.909 38.000 -0.325 0.000 1.267 47 I HN 0.348 nan 8.210 nan 0.000 0.431 48 W N 4.334 125.815 121.300 0.302 0.000 2.761 48 W HA 0.432 5.092 4.660 0.000 0.000 0.340 48 W C -0.270 176.400 176.519 0.252 0.000 1.072 48 W CA -0.857 56.759 57.345 0.452 0.000 1.215 48 W CB 2.258 32.146 29.460 0.712 0.000 1.420 48 W HN 0.300 nan 8.180 nan 0.000 0.519 49 K N 1.964 122.513 120.400 0.248 0.000 2.227 49 K HA 0.461 4.781 4.320 0.000 0.000 0.280 49 K C -1.028 175.604 176.600 0.054 0.000 1.041 49 K CA -0.233 55.968 56.287 -0.144 0.000 0.905 49 K CB 1.207 33.116 32.500 -0.985 0.000 1.068 49 K HN 0.232 nan 8.250 nan 0.000 0.470 50 V N 4.817 124.752 119.914 0.034 0.000 2.409 50 V HA 0.130 4.250 4.120 0.000 0.000 0.291 50 V C -0.234 175.847 176.094 -0.022 0.000 1.020 50 V CA -0.849 61.421 62.300 -0.050 0.000 0.848 50 V CB 1.203 32.979 31.823 -0.079 0.000 0.990 50 V HN 0.782 nan 8.190 nan 0.000 0.430 51 H N 4.789 123.757 119.070 -0.170 0.000 2.782 51 H HA 0.511 5.067 4.556 0.000 0.000 0.285 51 H C -1.171 173.989 175.328 -0.281 0.000 1.093 51 H CA -0.425 55.504 56.048 -0.198 0.000 1.410 51 H CB 1.310 30.985 29.762 -0.146 0.000 1.439 51 H HN 0.456 nan 8.280 nan 0.000 0.469 52 V N 5.512 125.031 119.914 -0.659 0.000 2.435 52 V HA 0.209 4.329 4.120 0.000 0.000 0.290 52 V C 0.430 175.858 176.094 -1.109 0.000 1.030 52 V CA -0.592 61.193 62.300 -0.858 0.000 0.881 52 V CB 1.604 32.889 31.823 -0.897 0.000 0.983 52 V HN 0.907 nan 8.190 nan 0.000 0.445 53 T N 3.287 117.338 114.554 -0.838 0.000 2.863 53 T HA 0.764 5.114 4.350 0.000 0.000 0.285 53 T C -0.912 173.483 174.700 -0.508 0.000 1.009 53 T CA -0.714 61.005 62.100 -0.634 0.000 0.989 53 T CB 1.354 69.949 68.868 -0.455 0.000 1.004 53 T HN 0.359 nan 8.240 nan 0.000 0.455 54 L N 4.363 125.329 121.223 -0.429 0.000 2.287 54 L HA 0.509 4.849 4.340 0.000 0.000 0.287 54 L C -2.080 174.652 176.870 -0.230 0.000 1.022 54 L CA -2.330 52.239 54.840 -0.451 0.000 0.814 54 L CB 1.529 43.206 42.059 -0.637 0.000 1.217 54 L HN 0.501 nan 8.230 nan 0.000 0.420 55 P HA 0.076 nan 4.420 nan 0.000 0.274 55 P C -0.323 177.001 177.300 0.039 0.000 1.246 55 P CA -0.377 62.696 63.100 -0.045 0.000 0.795 55 P CB 1.251 32.932 31.700 -0.032 0.000 1.006 56 D N 0.180 120.606 120.400 0.042 0.000 2.310 56 D HA -0.112 4.528 4.640 0.000 0.000 0.212 56 D C 0.645 177.022 176.300 0.128 0.000 0.965 56 D CA 1.225 55.270 54.000 0.076 0.000 0.879 56 D CB -0.129 40.701 40.800 0.050 0.000 0.921 56 D HN 0.499 nan 8.370 nan 0.000 0.510 57 D N -0.958 119.528 120.400 0.144 0.000 2.340 57 D HA -0.099 4.541 4.640 0.000 0.000 0.217 57 D C 0.611 177.071 176.300 0.268 0.000 1.081 57 D CA -0.548 53.582 54.000 0.218 0.000 0.842 57 D CB -1.063 39.849 40.800 0.186 0.000 0.934 57 D HN 0.168 nan 8.370 nan 0.000 0.511 58 Y N 3.044 123.378 120.300 0.057 0.000 2.811 58 Y HA 0.046 4.596 4.550 0.000 0.000 0.334 58 Y C -1.342 174.529 175.900 -0.047 0.000 1.247 58 Y CA -1.020 57.080 58.100 -0.001 0.000 1.526 58 Y CB 0.883 39.319 38.460 -0.040 0.000 1.284 58 Y HN -0.110 nan 8.280 nan 0.000 0.586 59 P HA 0.008 nan 4.420 nan 0.000 0.257 59 P C 0.548 177.636 177.300 -0.354 0.000 1.281 59 P CA 0.615 63.151 63.100 -0.939 0.000 0.826 59 P CB -0.093 31.058 31.700 -0.916 0.000 1.237 60 F N 0.993 120.973 119.950 0.049 0.000 2.234 60 F HA 0.148 4.675 4.527 0.000 0.000 0.296 60 F C 1.696 177.578 175.800 0.137 0.000 1.089 60 F CA 0.194 58.251 58.000 0.095 0.000 1.343 60 F CB -1.162 37.863 39.000 0.042 0.000 1.040 60 F HN -0.105 nan 8.300 nan 0.000 0.498 61 A N 0.248 123.206 122.820 0.229 0.000 2.304 61 A HA 0.543 4.863 4.320 0.000 0.000 0.301 61 A C 0.389 177.914 177.584 -0.098 0.000 1.132 61 A CA -0.354 51.739 52.037 0.093 0.000 0.819 61 A CB 0.154 19.191 19.000 0.063 0.000 1.094 61 A HN 0.204 nan 8.150 nan 0.000 0.492 62 S N 2.220 117.700 115.700 -0.366 0.000 2.617 62 S HA 0.599 5.069 4.470 0.000 0.000 0.269 62 S C -2.493 171.709 174.600 -0.663 0.000 1.292 62 S CA -1.138 56.425 58.200 -1.062 0.000 1.010 62 S CB 0.462 63.151 63.200 -0.852 0.000 0.944 62 S HN 0.577 nan 8.310 nan 0.000 0.536 63 P HA 0.213 nan 4.420 nan 0.000 0.271 63 P C -0.605 176.428 177.300 -0.445 0.000 1.218 63 P CA -0.321 62.452 63.100 -0.546 0.000 0.780 63 P CB 0.463 31.831 31.700 -0.553 0.000 0.901 64 S N 1.567 117.039 115.700 -0.380 0.000 2.565 64 S HA 0.461 4.931 4.470 0.000 0.000 0.274 64 S C 0.399 174.780 174.600 -0.366 0.000 1.309 64 S CA -0.357 57.650 58.200 -0.322 0.000 1.043 64 S CB -0.037 63.001 63.200 -0.271 0.000 0.939 64 S HN 0.276 nan 8.310 nan 0.000 0.504 65 I N 1.599 121.989 120.570 -0.299 0.000 2.533 65 I HA 0.595 4.765 4.170 0.000 0.000 0.290 65 I C 0.222 176.195 176.117 -0.239 0.000 1.056 65 I CA -0.535 60.568 61.300 -0.328 0.000 1.057 65 I CB 2.262 40.046 38.000 -0.360 0.000 1.240 65 I HN 0.715 nan 8.210 nan 0.000 0.423 66 G N 5.335 113.993 108.800 -0.237 0.000 2.744 66 G HA2 0.600 4.560 3.960 0.000 0.000 0.286 66 G HA3 0.600 4.560 3.960 0.000 0.000 0.286 66 G C -1.140 173.710 174.900 -0.083 0.000 1.497 66 G CA -0.388 44.671 45.100 -0.069 0.000 1.070 66 G HN 0.291 nan 8.290 nan 0.000 0.539 67 F N 2.115 122.086 119.950 0.035 0.000 2.504 67 F HA 0.256 4.784 4.527 0.000 0.000 0.369 67 F C 1.835 177.763 175.800 0.212 0.000 1.082 67 F CA -0.016 58.058 58.000 0.124 0.000 1.216 67 F CB 1.528 40.562 39.000 0.057 0.000 1.108 67 F HN 0.338 nan 8.300 nan 0.000 0.554 68 M N 1.941 121.795 119.600 0.424 0.000 2.486 68 M HA 0.015 4.495 4.480 0.000 0.000 0.264 68 M C 0.314 176.943 176.300 0.548 0.000 1.125 68 M CA 0.350 55.888 55.300 0.396 0.000 1.144 68 M CB 0.043 32.802 32.600 0.266 0.000 1.353 68 M HN 0.534 nan 8.290 nan 0.000 0.466 69 N N 0.859 119.972 118.700 0.689 0.000 2.443 69 N HA 0.209 4.949 4.740 0.000 0.000 0.293 69 N C -0.878 174.962 175.510 0.550 0.000 1.159 69 N CA -0.573 52.796 53.050 0.533 0.000 0.904 69 N CB 0.989 39.748 38.487 0.454 0.000 1.214 69 N HN -0.077 nan 8.380 nan 0.000 0.513 70 K N 0.350 120.945 120.400 0.325 0.000 2.491 70 K HA 0.003 4.323 4.320 0.000 0.000 0.279 70 K C -0.827 176.083 176.600 0.517 0.000 1.026 70 K CA 0.088 56.517 56.287 0.237 0.000 1.070 70 K CB 0.234 32.589 32.500 -0.242 0.000 0.887 70 K HN 0.392 nan 8.250 nan 0.000 0.481 71 L N 6.594 128.001 121.223 0.307 0.000 2.376 71 L HA 0.347 4.687 4.340 0.000 0.000 0.275 71 L C -1.528 175.401 176.870 0.099 0.000 0.987 71 L CA -0.901 53.992 54.840 0.089 0.000 0.828 71 L CB 1.440 43.053 42.059 -0.742 0.000 1.249 71 L HN 0.554 nan 8.230 nan 0.000 0.409 72 L N 6.653 127.992 121.223 0.192 0.000 2.260 72 L HA 0.512 4.852 4.340 0.000 0.000 0.289 72 L C -0.971 176.003 176.870 0.174 0.000 1.057 72 L CA 0.418 55.287 54.840 0.048 0.000 0.811 72 L CB 0.210 42.062 42.059 -0.345 0.000 1.184 72 L HN 0.627 nan 8.230 nan 0.000 0.429 73 H N 5.053 124.143 119.070 0.033 0.000 3.121 73 H HA 0.241 4.797 4.556 0.000 0.000 0.337 73 H C -2.622 172.727 175.328 0.034 0.000 1.198 73 H CA -1.046 55.047 56.048 0.074 0.000 1.274 73 H CB 2.512 32.232 29.762 -0.070 0.000 1.954 73 H HN 0.286 nan 8.280 nan 0.000 0.531 74 P HA -0.090 nan 4.420 nan 0.000 0.216 74 P C 0.251 177.598 177.300 0.078 0.000 1.150 74 P CA 1.617 64.677 63.100 -0.067 0.000 0.843 74 P CB 0.276 31.858 31.700 -0.197 0.000 0.787 75 N N -1.720 117.150 118.700 0.284 0.000 2.270 75 N HA 0.107 4.847 4.740 0.000 0.000 0.198 75 N C -0.645 174.947 175.510 0.135 0.000 1.117 75 N CA -0.112 53.062 53.050 0.207 0.000 0.845 75 N CB 0.365 38.982 38.487 0.217 0.000 0.980 75 N HN -0.051 nan 8.380 nan 0.000 0.486 76 V N 0.863 120.860 119.914 0.139 0.000 2.448 76 V HA 0.124 4.245 4.120 0.000 0.000 0.295 76 V C -0.381 175.757 176.094 0.072 0.000 1.025 76 V CA -1.075 61.265 62.300 0.068 0.000 0.859 76 V CB 1.596 33.405 31.823 -0.025 0.000 0.988 76 V HN 0.104 nan 8.190 nan 0.000 0.431 77 D N 2.750 123.192 120.400 0.069 0.000 2.434 77 D HA 0.003 4.644 4.640 0.000 0.000 0.252 77 D C 1.167 177.511 176.300 0.072 0.000 1.185 77 D CA 0.284 54.322 54.000 0.063 0.000 0.886 77 D CB 1.073 41.906 40.800 0.054 0.000 1.148 77 D HN 0.740 nan 8.370 nan 0.000 0.483 78 E N 3.783 124.023 120.200 0.066 0.000 2.077 78 E HA -0.198 4.152 4.350 0.000 0.000 0.193 78 E C 1.692 178.334 176.600 0.070 0.000 0.989 78 E CA 1.613 58.059 56.400 0.076 0.000 0.800 78 E CB -0.106 29.639 29.700 0.075 0.000 0.746 78 E HN 0.541 nan 8.360 nan 0.000 0.452 79 A N 0.340 123.194 122.820 0.056 0.000 1.855 79 A HA -0.138 4.183 4.320 0.000 0.000 0.215 79 A C 2.432 180.052 177.584 0.061 0.000 1.191 79 A CA 2.174 54.239 52.037 0.047 0.000 0.613 79 A CB -0.881 18.141 19.000 0.037 0.000 0.829 79 A HN 0.432 nan 8.150 nan 0.000 0.442 80 S N -2.252 113.488 115.700 0.067 0.000 2.478 80 S HA 0.362 4.832 4.470 0.000 0.000 0.222 80 S C 1.527 176.195 174.600 0.113 0.000 1.008 80 S CA 1.201 59.447 58.200 0.077 0.000 0.928 80 S CB -0.143 63.093 63.200 0.059 0.000 0.781 80 S HN 1.991 nan 8.310 nan 0.000 0.518 81 G N 1.126 110.005 108.800 0.131 0.000 2.162 81 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 81 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 81 G C 0.125 175.145 174.900 0.200 0.000 0.976 81 G CA 0.378 45.599 45.100 0.202 0.000 0.655 81 G HN 1.096 nan 8.290 nan 0.000 0.533 82 S N -0.193 115.577 115.700 0.117 0.000 2.505 82 S HA 0.517 4.988 4.470 0.000 0.000 0.276 82 S C 0.708 175.349 174.600 0.068 0.000 1.274 82 S CA -0.059 58.183 58.200 0.069 0.000 1.053 82 S CB 1.034 64.257 63.200 0.039 0.000 0.919 82 S HN 0.909 nan 8.310 nan 0.000 0.490 83 V N 5.892 125.832 119.914 0.044 0.000 2.530 83 V HA 0.180 4.300 4.120 0.000 0.000 0.282 83 V C 1.024 177.130 176.094 0.020 0.000 1.048 83 V CA -0.933 61.394 62.300 0.044 0.000 0.997 83 V CB 0.583 32.431 31.823 0.041 0.000 0.987 83 V HN 1.105 nan 8.190 nan 0.000 0.477 84 C N 6.474 125.797 119.300 0.039 0.000 2.419 84 C HA 0.002 4.462 4.460 0.000 0.000 0.398 84 C C 1.930 176.929 174.990 0.014 0.000 1.498 84 C CA 0.258 59.294 59.018 0.031 0.000 1.494 84 C CB -1.385 26.384 27.740 0.048 0.000 2.485 84 C HN 0.963 nan 8.230 nan 0.000 0.608 85 L N 5.138 126.352 121.223 -0.015 0.000 2.083 85 L HA -0.022 4.318 4.340 0.000 0.000 0.209 85 L C 1.976 178.829 176.870 -0.030 0.000 1.083 85 L CA 2.210 57.023 54.840 -0.045 0.000 0.752 85 L CB -0.581 41.449 42.059 -0.048 0.000 0.899 85 L HN 0.737 nan 8.230 nan 0.000 0.433 86 D N -0.493 119.905 120.400 -0.003 0.000 2.117 86 D HA -0.182 4.458 4.640 0.000 0.000 0.197 86 D C 2.384 178.699 176.300 0.025 0.000 0.987 86 D CA 1.820 55.825 54.000 0.008 0.000 0.829 86 D CB -0.483 40.325 40.800 0.015 0.000 0.961 86 D HN 0.415 nan 8.370 nan 0.000 0.460 87 V N 0.575 120.523 119.914 0.057 0.000 2.453 87 V HA -0.162 3.958 4.120 0.000 0.000 0.247 87 V C 2.186 178.365 176.094 0.142 0.000 1.048 87 V CA 0.981 63.352 62.300 0.118 0.000 1.049 87 V CB -0.453 31.459 31.823 0.148 0.000 0.672 87 V HN 0.105 nan 8.190 nan 0.000 0.457 88 I N 1.191 121.787 120.570 0.043 0.000 2.118 88 I HA -0.240 3.930 4.170 0.000 0.000 0.241 88 I C 2.430 178.405 176.117 -0.237 0.000 1.070 88 I CA 2.190 63.321 61.300 -0.282 0.000 1.327 88 I CB -0.770 37.045 38.000 -0.309 0.000 1.034 88 I HN 0.365 nan 8.210 nan 0.000 0.405 89 N N 0.661 119.304 118.700 -0.095 0.000 2.364 89 N HA -0.175 4.566 4.740 0.000 0.000 0.183 89 N C 1.770 177.272 175.510 -0.015 0.000 1.022 89 N CA 0.972 54.007 53.050 -0.025 0.000 0.883 89 N CB -0.230 38.253 38.487 -0.007 0.000 0.965 89 N HN 0.507 nan 8.380 nan 0.000 0.438 90 Q N -0.821 118.971 119.800 -0.013 0.000 2.291 90 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 90 Q C 1.149 177.130 176.000 -0.032 0.000 0.970 90 Q CA 1.070 56.874 55.803 0.002 0.000 0.876 90 Q CB 0.224 28.985 28.738 0.039 0.000 0.935 90 Q HN 0.291 nan 8.270 nan 0.000 0.455 91 T N -1.096 113.391 114.554 -0.112 0.000 3.038 91 T HA -0.022 4.329 4.350 0.000 0.000 0.244 91 T C -0.104 174.329 174.700 -0.445 0.000 1.016 91 T CA -0.382 61.566 62.100 -0.253 0.000 1.098 91 T CB 0.113 68.807 68.868 -0.289 0.000 0.954 91 T HN 0.335 nan 8.240 nan 0.000 0.469 92 W N 5.140 126.108 121.300 -0.552 0.000 2.308 92 W HA 0.306 4.966 4.660 0.000 0.000 0.324 92 W C -0.075 176.323 176.519 -0.201 0.000 1.387 92 W CA 0.424 57.504 57.345 -0.442 0.000 1.250 92 W CB 0.217 29.466 29.460 -0.351 0.000 1.257 92 W HN 0.150 nan 8.180 nan 0.000 0.554 93 T N 2.760 116.869 114.554 -0.741 0.000 2.907 93 T HA 0.400 4.751 4.350 0.000 0.000 0.290 93 T C -2.163 172.058 174.700 -0.798 0.000 1.066 93 T CA -1.763 60.043 62.100 -0.490 0.000 1.012 93 T CB 2.248 70.965 68.868 -0.251 0.000 1.184 93 T HN 0.132 nan 8.240 nan 0.000 0.522 94 P HA 0.100 nan 4.420 nan 0.000 0.223 94 P C 1.022 178.078 177.300 -0.406 0.000 1.144 94 P CA 0.768 63.661 63.100 -0.345 0.000 0.783 94 P CB -0.037 31.596 31.700 -0.112 0.000 0.771 95 L N -4.339 116.664 121.223 -0.368 0.000 2.616 95 L HA 0.147 4.487 4.340 0.000 0.000 0.229 95 L C 0.868 177.523 176.870 -0.359 0.000 1.110 95 L CA -0.465 54.200 54.840 -0.291 0.000 0.884 95 L CB -0.309 41.642 42.059 -0.180 0.000 1.115 95 L HN -0.050 nan 8.230 nan 0.000 0.481 96 Y N 0.960 120.824 120.300 -0.728 0.000 2.397 96 Y HA 0.064 4.614 4.550 0.000 0.000 0.335 96 Y C 0.880 176.430 175.900 -0.583 0.000 1.213 96 Y CA 0.099 57.763 58.100 -0.726 0.000 1.391 96 Y CB 1.009 38.849 38.460 -1.032 0.000 1.293 96 Y HN -0.155 nan 8.280 nan 0.000 0.557 97 S N 5.272 120.622 115.700 -0.582 0.000 2.499 97 S HA 0.125 4.596 4.470 0.000 0.000 0.279 97 S C 0.818 175.515 174.600 0.163 0.000 1.219 97 S CA -0.888 57.201 58.200 -0.184 0.000 1.062 97 S CB 0.643 63.710 63.200 -0.222 0.000 0.978 97 S HN 0.821 nan 8.310 nan 0.000 0.489 98 L N 6.892 128.331 121.223 0.361 0.000 2.081 98 L HA -0.055 4.285 4.340 0.000 0.000 0.212 98 L C 2.055 179.120 176.870 0.325 0.000 1.080 98 L CA 1.969 57.081 54.840 0.454 0.000 0.754 98 L CB -0.702 41.597 42.059 0.399 0.000 0.893 98 L HN 0.668 nan 8.230 nan 0.000 0.433 99 V N -0.083 119.934 119.914 0.173 0.000 2.407 99 V HA -0.251 3.869 4.120 0.000 0.000 0.248 99 V C 2.274 178.489 176.094 0.202 0.000 1.055 99 V CA 1.785 64.155 62.300 0.117 0.000 1.049 99 V CB -0.947 30.916 31.823 0.066 0.000 0.662 99 V HN 0.505 nan 8.190 nan 0.000 0.455 100 N N -0.004 118.782 118.700 0.143 0.000 2.331 100 N HA -0.065 4.675 4.740 0.000 0.000 0.180 100 N C 1.761 177.512 175.510 0.400 0.000 1.019 100 N CA 0.822 53.957 53.050 0.142 0.000 0.881 100 N CB -0.267 38.067 38.487 -0.255 0.000 0.972 100 N HN 0.332 nan 8.380 nan 0.000 0.435 101 V N 0.476 120.686 119.914 0.493 0.000 2.278 101 V HA -0.253 3.867 4.120 0.000 0.000 0.251 101 V C 1.685 177.836 176.094 0.095 0.000 1.062 101 V CA 1.654 64.161 62.300 0.345 0.000 1.038 101 V CB -0.574 31.343 31.823 0.157 0.000 0.646 101 V HN 0.193 nan 8.190 nan 0.000 0.447 102 F N -0.874 119.173 119.950 0.162 0.000 2.387 102 F HA 0.057 4.584 4.527 0.000 0.000 0.294 102 F C 2.482 178.503 175.800 0.369 0.000 1.093 102 F CA 0.745 58.851 58.000 0.176 0.000 1.420 102 F CB -0.057 38.954 39.000 0.018 0.000 1.086 102 F HN 0.083 nan 8.300 nan 0.000 0.531 103 E N -0.296 120.181 120.200 0.461 0.000 2.250 103 E HA 0.013 4.363 4.350 0.000 0.000 0.192 103 E C 1.973 178.753 176.600 0.300 0.000 0.986 103 E CA 0.856 57.491 56.400 0.391 0.000 0.849 103 E CB 0.231 30.115 29.700 0.306 0.000 0.797 103 E HN 0.262 nan 8.360 nan 0.000 0.482 104 V N -0.428 119.661 119.914 0.292 0.000 3.161 104 V HA 0.011 4.132 4.120 0.000 0.000 0.221 104 V C 1.778 178.034 176.094 0.270 0.000 1.296 104 V CA 0.211 62.671 62.300 0.266 0.000 1.306 104 V CB -0.613 31.367 31.823 0.263 0.000 1.171 104 V HN 0.082 nan 8.190 nan 0.000 0.513 105 F N 1.255 121.318 119.950 0.189 0.000 2.046 105 F HA -0.185 4.342 4.527 0.000 0.000 0.297 105 F C 2.077 177.873 175.800 -0.006 0.000 1.123 105 F CA 2.180 60.230 58.000 0.084 0.000 1.199 105 F CB -0.176 38.842 39.000 0.031 0.000 0.972 105 F HN -0.009 nan 8.300 nan 0.000 0.474 106 L N 0.212 121.268 121.223 -0.280 0.000 2.017 106 L HA -0.141 4.199 4.340 0.000 0.000 0.208 106 L C -0.524 176.212 176.870 -0.223 0.000 1.073 106 L CA 1.348 55.904 54.840 -0.474 0.000 0.745 106 L CB -1.985 39.737 42.059 -0.560 0.000 0.894 106 L HN 0.156 nan 8.230 nan 0.000 0.432 107 P HA -0.218 nan 4.420 nan 0.000 0.216 107 P C 1.330 178.624 177.300 -0.010 0.000 1.150 107 P CA 1.152 64.315 63.100 0.104 0.000 0.837 107 P CB 0.061 31.878 31.700 0.196 0.000 0.786 108 Q N -0.072 119.717 119.800 -0.020 0.000 2.020 108 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 108 Q C 2.005 177.977 176.000 -0.047 0.000 0.982 108 Q CA 1.531 57.349 55.803 0.026 0.000 0.838 108 Q CB -1.480 27.296 28.738 0.065 0.000 0.899 108 Q HN 0.079 nan 8.270 nan 0.000 0.423 109 L N -0.070 120.994 121.223 -0.264 0.000 2.012 109 L HA -0.117 4.223 4.340 0.000 0.000 0.210 109 L C 2.089 178.881 176.870 -0.130 0.000 1.073 109 L CA 1.812 56.472 54.840 -0.300 0.000 0.748 109 L CB -0.572 41.050 42.059 -0.728 0.000 0.891 109 L HN 0.439 nan 8.230 nan 0.000 0.431 110 L N -1.475 119.585 121.223 -0.271 0.000 2.201 110 L HA -0.143 4.198 4.340 0.000 0.000 0.212 110 L C 2.170 179.060 176.870 0.033 0.000 1.105 110 L CA 1.366 56.064 54.840 -0.238 0.000 0.775 110 L CB -1.026 40.620 42.059 -0.688 0.000 0.913 110 L HN 0.299 nan 8.230 nan 0.000 0.440 111 T N -1.762 112.729 114.554 -0.105 0.000 2.896 111 T HA -0.071 4.279 4.350 0.000 0.000 0.263 111 T C -0.088 174.269 174.700 -0.573 0.000 1.050 111 T CA 0.996 62.882 62.100 -0.357 0.000 1.140 111 T CB -0.077 68.452 68.868 -0.565 0.000 0.877 111 T HN 0.101 nan 8.240 nan 0.000 0.457 112 Y N 1.390 121.745 120.300 0.091 0.000 2.681 112 Y HA 0.421 4.971 4.550 0.000 0.000 0.347 112 Y C -2.739 173.194 175.900 0.055 0.000 1.029 112 Y CA -3.662 54.472 58.100 0.058 0.000 1.279 112 Y CB 0.435 38.916 38.460 0.035 0.000 1.096 112 Y HN 0.034 nan 8.280 nan 0.000 0.580 113 P HA 0.044 nan 4.420 nan 0.000 0.271 113 P C -0.187 177.122 177.300 0.016 0.000 1.233 113 P CA -0.232 62.873 63.100 0.009 0.000 0.789 113 P CB 0.793 32.282 31.700 -0.351 0.000 0.951 114 N N 1.034 119.746 118.700 0.020 0.000 2.706 114 N HA 0.279 5.019 4.740 0.000 0.000 0.240 114 N C -2.154 173.334 175.510 -0.036 0.000 1.039 114 N CA -2.367 50.685 53.050 0.004 0.000 0.888 114 N CB 0.239 38.750 38.487 0.039 0.000 1.128 114 N HN 0.078 nan 8.380 nan 0.000 0.512 115 P HA 0.022 nan 4.420 nan 0.000 0.236 115 P C -0.182 177.089 177.300 -0.049 0.000 1.172 115 P CA 0.723 63.769 63.100 -0.089 0.000 0.759 115 P CB -0.324 31.302 31.700 -0.123 0.000 0.843 116 S N 0.251 115.935 115.700 -0.028 0.000 2.505 116 S HA 0.414 4.885 4.470 0.000 0.000 0.276 116 S C 0.764 175.361 174.600 -0.004 0.000 1.274 116 S CA 0.220 58.412 58.200 -0.013 0.000 1.053 116 S CB -1.043 62.153 63.200 -0.006 0.000 0.919 116 S HN 0.265 nan 8.310 nan 0.000 0.490 117 D N 1.948 122.346 120.400 -0.004 0.000 2.802 117 D HA -0.029 4.611 4.640 0.000 0.000 0.229 117 D C -1.611 174.692 176.300 0.006 0.000 1.203 117 D CA 0.481 54.482 54.000 0.002 0.000 0.712 117 D CB -1.868 38.937 40.800 0.007 0.000 0.973 117 D HN 0.572 nan 8.370 nan 0.000 0.407 118 P HA 0.501 nan 4.420 nan 0.000 0.278 118 P C 0.670 177.979 177.300 0.015 0.000 1.238 118 P CA -0.744 62.358 63.100 0.004 0.000 0.794 118 P CB 1.589 33.279 31.700 -0.018 0.000 0.955 119 L N 1.354 122.594 121.223 0.029 0.000 2.307 119 L HA 0.170 4.510 4.340 0.000 0.000 0.211 119 L C 0.771 177.661 176.870 0.032 0.000 1.099 119 L CA 1.306 56.165 54.840 0.032 0.000 0.816 119 L CB -0.922 41.163 42.059 0.044 0.000 0.952 119 L HN 0.424 nan 8.230 nan 0.000 0.455 120 N N -1.165 117.554 118.700 0.032 0.000 2.626 120 N HA 0.071 4.811 4.740 0.000 0.000 0.242 120 N C 0.894 176.407 175.510 0.005 0.000 1.005 120 N CA 0.523 53.589 53.050 0.026 0.000 0.905 120 N CB 1.009 39.521 38.487 0.041 0.000 1.128 120 N HN 0.102 nan 8.380 nan 0.000 0.512 121 S N 1.690 117.391 115.700 0.002 0.000 2.436 121 S HA -0.052 4.418 4.470 0.000 0.000 0.228 121 S C 1.017 175.608 174.600 -0.015 0.000 1.014 121 S CA 0.581 58.774 58.200 -0.012 0.000 0.950 121 S CB 0.128 63.323 63.200 -0.008 0.000 0.784 121 S HN 0.357 nan 8.310 nan 0.000 0.504 122 D N 2.629 123.030 120.400 0.000 0.000 2.117 122 D HA 0.051 4.691 4.640 0.000 0.000 0.197 122 D C 2.220 178.524 176.300 0.006 0.000 0.987 122 D CA 1.489 55.492 54.000 0.006 0.000 0.829 122 D CB -0.601 40.212 40.800 0.020 0.000 0.961 122 D HN 0.544 nan 8.370 nan 0.000 0.460 123 A N 0.902 123.729 122.820 0.012 0.000 1.898 123 A HA 0.027 4.348 4.320 0.000 0.000 0.216 123 A C 2.306 179.811 177.584 -0.131 0.000 1.181 123 A CA 2.022 54.089 52.037 0.049 0.000 0.620 123 A CB -0.750 18.307 19.000 0.094 0.000 0.819 123 A HN 0.218 nan 8.150 nan 0.000 0.442 124 A N -0.232 122.507 122.820 -0.135 0.000 1.883 124 A HA -0.130 4.190 4.320 0.000 0.000 0.217 124 A C 2.471 179.956 177.584 -0.166 0.000 1.186 124 A CA 2.307 54.236 52.037 -0.181 0.000 0.624 124 A CB -1.039 17.897 19.000 -0.108 0.000 0.822 124 A HN 0.465 nan 8.150 nan 0.000 0.444 125 S N -0.494 115.148 115.700 -0.096 0.000 2.351 125 S HA -0.171 4.299 4.470 0.000 0.000 0.220 125 S C 1.890 176.445 174.600 -0.076 0.000 1.035 125 S CA 1.506 59.664 58.200 -0.070 0.000 1.031 125 S CB -0.600 62.579 63.200 -0.035 0.000 0.928 125 S HN 0.461 nan 8.310 nan 0.000 0.433 126 L N 1.678 122.872 121.223 -0.049 0.000 2.013 126 L HA -0.114 4.226 4.340 0.000 0.000 0.212 126 L C 2.170 178.994 176.870 -0.078 0.000 1.073 126 L CA 1.586 56.426 54.840 0.000 0.000 0.753 126 L CB -0.840 41.294 42.059 0.124 0.000 0.890 126 L HN 0.332 nan 8.230 nan 0.000 0.432 127 L N -1.159 119.850 121.223 -0.357 0.000 2.042 127 L HA -0.231 4.109 4.340 0.000 0.000 0.210 127 L C 2.416 179.133 176.870 -0.254 0.000 1.076 127 L CA 2.040 56.537 54.840 -0.572 0.000 0.749 127 L CB -0.496 40.910 42.059 -1.089 0.000 0.893 127 L HN 0.334 nan 8.230 nan 0.000 0.432 128 M N -0.744 118.739 119.600 -0.194 0.000 2.080 128 M HA -0.253 4.227 4.480 0.000 0.000 0.260 128 M C 2.232 178.492 176.300 -0.067 0.000 1.068 128 M CA 2.031 57.265 55.300 -0.110 0.000 1.109 128 M CB -0.246 32.300 32.600 -0.089 0.000 1.342 128 M HN 0.164 nan 8.290 nan 0.000 0.405 129 K N -0.636 119.731 120.400 -0.054 0.000 2.002 129 K HA -0.116 4.204 4.320 0.000 0.000 0.209 129 K C 0.404 176.997 176.600 -0.012 0.000 1.048 129 K CA 1.017 57.289 56.287 -0.025 0.000 0.930 129 K CB -0.005 32.487 32.500 -0.013 0.000 0.714 129 K HN 0.298 nan 8.250 nan 0.000 0.438 130 D N -0.481 119.917 120.400 -0.004 0.000 2.354 130 D HA 0.020 4.660 4.640 0.000 0.000 0.230 130 D C -0.045 176.284 176.300 0.048 0.000 1.361 130 D CA -0.040 53.970 54.000 0.018 0.000 0.992 130 D CB 1.152 41.966 40.800 0.024 0.000 1.409 130 D HN -0.079 nan 8.370 nan 0.000 0.573 131 K N 2.803 123.225 120.400 0.036 0.000 2.074 131 K HA -0.185 4.135 4.320 0.000 0.000 0.209 131 K C 1.216 177.889 176.600 0.122 0.000 1.048 131 K CA 1.367 57.701 56.287 0.077 0.000 0.926 131 K CB 0.233 32.761 32.500 0.046 0.000 0.713 131 K HN 0.256 nan 8.250 nan 0.000 0.444 132 N N 0.879 119.620 118.700 0.069 0.000 2.106 132 N HA -0.111 4.629 4.740 0.000 0.000 0.188 132 N C 1.925 177.457 175.510 0.037 0.000 1.029 132 N CA 1.259 54.336 53.050 0.046 0.000 0.848 132 N CB -0.217 38.287 38.487 0.028 0.000 1.007 132 N HN 0.236 nan 8.380 nan 0.000 0.423 133 I N 0.287 120.885 120.570 0.046 0.000 2.163 133 I HA -0.326 3.844 4.170 0.000 0.000 0.243 133 I C 2.255 178.396 176.117 0.041 0.000 1.085 133 I CA 1.105 62.426 61.300 0.035 0.000 1.347 133 I CB -0.315 37.707 38.000 0.037 0.000 1.044 133 I HN 0.094 nan 8.210 nan 0.000 0.408 134 Y N 1.969 122.240 120.300 -0.050 0.000 2.114 134 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 134 Y C 2.393 178.237 175.900 -0.093 0.000 1.165 134 Y CA 1.951 60.006 58.100 -0.075 0.000 1.148 134 Y CB -0.338 38.076 38.460 -0.077 0.000 0.972 134 Y HN 0.193 nan 8.280 nan 0.000 0.504 135 E N -0.270 119.843 120.200 -0.144 0.000 2.268 135 E HA -0.173 4.177 4.350 0.000 0.000 0.195 135 E C 1.946 178.414 176.600 -0.221 0.000 0.995 135 E CA 1.009 57.255 56.400 -0.257 0.000 0.836 135 E CB -0.088 29.564 29.700 -0.079 0.000 0.763 135 E HN 0.676 nan 8.360 nan 0.000 0.491 136 E N 0.849 120.967 120.200 -0.136 0.000 2.208 136 E HA -0.148 4.202 4.350 0.000 0.000 0.193 136 E C 1.954 178.487 176.600 -0.111 0.000 0.988 136 E CA 0.591 56.934 56.400 -0.096 0.000 0.828 136 E CB 0.104 29.775 29.700 -0.047 0.000 0.763 136 E HN 0.082 nan 8.360 nan 0.000 0.478 137 K N 0.865 121.163 120.400 -0.171 0.000 2.007 137 K HA -0.116 4.204 4.320 0.000 0.000 0.206 137 K C 2.137 178.618 176.600 -0.198 0.000 1.047 137 K CA 0.980 57.169 56.287 -0.163 0.000 0.937 137 K CB -0.006 32.356 32.500 -0.230 0.000 0.718 137 K HN -0.064 nan 8.250 nan 0.000 0.438 138 V N 2.379 122.040 119.914 -0.421 0.000 2.250 138 V HA -0.333 3.787 4.120 0.000 0.000 0.250 138 V C 2.265 178.257 176.094 -0.169 0.000 1.060 138 V CA 2.121 64.178 62.300 -0.405 0.000 1.030 138 V CB -0.510 30.887 31.823 -0.712 0.000 0.643 138 V HN 0.397 nan 8.190 nan 0.000 0.445 139 K N -0.659 119.637 120.400 -0.174 0.000 2.074 139 K HA -0.224 4.096 4.320 0.000 0.000 0.209 139 K C 2.220 178.814 176.600 -0.009 0.000 1.048 139 K CA 1.557 57.796 56.287 -0.080 0.000 0.926 139 K CB -0.237 32.215 32.500 -0.079 0.000 0.713 139 K HN 0.444 nan 8.250 nan 0.000 0.444 140 E N 0.052 120.260 120.200 0.014 0.000 2.072 140 E HA -0.127 4.224 4.350 0.000 0.000 0.190 140 E C 1.976 178.631 176.600 0.091 0.000 0.982 140 E CA 0.994 57.416 56.400 0.037 0.000 0.803 140 E CB -0.197 29.526 29.700 0.039 0.000 0.755 140 E HN 0.306 nan 8.360 nan 0.000 0.453 141 Y N 0.888 121.198 120.300 0.017 0.000 2.165 141 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 141 Y C 2.439 178.447 175.900 0.180 0.000 1.155 141 Y CA 0.891 59.098 58.100 0.177 0.000 1.164 141 Y CB -0.480 38.109 38.460 0.215 0.000 0.978 141 Y HN -0.146 nan 8.280 nan 0.000 0.513 142 V N -0.087 119.992 119.914 0.275 0.000 2.295 142 V HA -0.310 3.811 4.120 0.000 0.000 0.246 142 V C 2.362 178.456 176.094 0.000 0.000 1.049 142 V CA 1.916 64.331 62.300 0.192 0.000 1.024 142 V CB -0.490 31.448 31.823 0.192 0.000 0.648 142 V HN 0.302 nan 8.190 nan 0.000 0.447 143 K N -0.835 119.544 120.400 -0.034 0.000 2.113 143 K HA -0.217 4.103 4.320 0.000 0.000 0.208 143 K C 2.047 178.538 176.600 -0.182 0.000 1.047 143 K CA 1.515 57.742 56.287 -0.099 0.000 0.928 143 K CB -0.234 32.212 32.500 -0.089 0.000 0.716 143 K HN 0.237 nan 8.250 nan 0.000 0.446 144 L N -0.869 120.187 121.223 -0.278 0.000 2.168 144 L HA -0.060 4.280 4.340 0.000 0.000 0.203 144 L C 1.246 177.771 176.870 -0.575 0.000 1.078 144 L CA 1.619 56.126 54.840 -0.555 0.000 0.780 144 L CB -0.017 41.466 42.059 -0.960 0.000 0.939 144 L HN 0.111 nan 8.230 nan 0.000 0.451 145 Y N -1.883 118.342 120.300 -0.125 0.000 2.481 145 Y HA 0.563 5.113 4.550 0.000 0.000 0.247 145 Y C 1.090 176.907 175.900 -0.139 0.000 1.151 145 Y CA 0.042 58.074 58.100 -0.114 0.000 1.238 145 Y CB 0.122 38.538 38.460 -0.074 0.000 1.179 145 Y HN 0.105 nan 8.280 nan 0.000 0.524 146 A N -0.242 122.502 122.820 -0.128 0.000 2.579 146 A HA 0.357 4.677 4.320 0.000 0.000 0.254 146 A C 0.251 177.616 177.584 -0.365 0.000 0.873 146 A CA -0.278 51.507 52.037 -0.420 0.000 1.106 146 A CB -0.691 17.729 19.000 -0.965 0.000 1.222 146 A HN 0.090 nan 8.150 nan 0.000 0.470 147 S N -0.371 115.192 115.700 -0.229 0.000 2.600 147 S HA 0.517 4.987 4.470 0.000 0.000 0.265 147 S C 1.550 176.060 174.600 -0.150 0.000 1.325 147 S CA 0.308 58.402 58.200 -0.177 0.000 1.002 147 S CB 1.133 64.246 63.200 -0.145 0.000 0.921 147 S HN 0.945 nan 8.310 nan 0.000 0.554 148 K N 1.510 121.845 120.400 -0.109 0.000 2.032 148 K HA -0.264 4.056 4.320 0.000 0.000 0.218 148 K C 1.509 178.084 176.600 -0.041 0.000 1.054 148 K CA 2.537 58.783 56.287 -0.068 0.000 0.941 148 K CB -2.191 30.286 32.500 -0.039 0.000 0.720 148 K HN 1.017 nan 8.250 nan 0.000 0.449 149 D N -0.325 120.043 120.400 -0.054 0.000 2.310 149 D HA -0.061 4.579 4.640 0.000 0.000 0.212 149 D C 1.771 178.030 176.300 -0.067 0.000 0.965 149 D CA 0.742 54.716 54.000 -0.044 0.000 0.879 149 D CB -0.121 40.646 40.800 -0.054 0.000 0.921 149 D HN 0.287 nan 8.370 nan 0.000 0.510 150 L N -0.574 120.573 121.223 -0.128 0.000 2.021 150 L HA -0.138 4.202 4.340 0.000 0.000 0.215 150 L C 1.311 177.984 176.870 -0.328 0.000 1.074 150 L CA 1.752 56.424 54.840 -0.280 0.000 0.760 150 L CB -0.504 41.318 42.059 -0.395 0.000 0.889 150 L HN 0.222 nan 8.230 nan 0.000 0.433 151 W N -0.642 120.641 121.300 -0.027 0.000 3.278 151 W HA 0.338 4.998 4.660 0.000 0.000 0.308 151 W C 0.603 177.121 176.519 -0.002 0.000 1.253 151 W CA 0.378 57.720 57.345 -0.004 0.000 1.759 151 W CB 0.185 29.652 29.460 0.011 0.000 1.093 151 W HN -0.012 nan 8.180 nan 0.000 0.648 152 E N 0.000 120.283 120.200 0.139 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.450 56.400 0.084 0.000 0.976 152 E CB 0.000 29.751 29.700 0.085 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440