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 1xae_1_B DATA FIRST_RESID 6 DATA SEQUENCE HGLKEEMTMK YHMEGXVNGH KFVITGEGIG YPFKGKQTIN LXVIEGGPLP DATA SEQUENCE FSEDILSAGX XXXDRIFTEY PQDIVDYFKN SCPAGYTWGR SFLFEDGAVC DATA SEQUENCE ICNVDITVSV KENCIYHKSI FNGMNFPADG PVMKKMTTNW EASCEKIMPV DATA SEQUENCE PKQGILKGDV SMYLLLKDGG RYRCQFDTVY KAKSVPSKMP EWHFIQHKLL DATA SEQUENCE REDRSDAKNQ KWQLTEHAIA FPSA 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.360 175.328 0.054 0.000 0.993 6 H CA 0.000 56.097 56.048 0.081 0.000 1.023 6 H CB 0.000 29.797 29.762 0.058 0.000 1.292 7 G N 1.250 110.128 108.800 0.130 0.000 2.176 7 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 7 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 7 G C 0.235 175.200 174.900 0.108 0.000 0.986 7 G CA 0.296 45.450 45.100 0.090 0.000 0.643 7 G HN 0.191 nan 8.290 nan 0.000 0.522 8 L N 0.267 121.592 121.223 0.170 0.000 2.439 8 L HA 0.609 4.949 4.340 0.000 0.000 0.259 8 L C 0.606 177.622 176.870 0.242 0.000 1.129 8 L CA -0.663 54.281 54.840 0.174 0.000 0.803 8 L CB 0.895 43.044 42.059 0.151 0.000 1.161 8 L HN -0.053 nan 8.230 nan 0.000 0.462 9 K N 0.724 121.260 120.400 0.226 0.000 2.259 9 K HA 0.231 4.551 4.320 0.000 0.000 0.249 9 K C 0.226 177.055 176.600 0.381 0.000 0.942 9 K CA -0.681 55.755 56.287 0.248 0.000 0.816 9 K CB 2.323 34.911 32.500 0.148 0.000 1.155 9 K HN 0.437 nan 8.250 nan 0.000 0.428 10 E N 1.314 121.742 120.200 0.380 0.000 2.086 10 E HA -0.226 4.124 4.350 0.000 0.000 0.200 10 E C 0.090 176.982 176.600 0.486 0.000 1.012 10 E CA 1.659 58.350 56.400 0.485 0.000 0.812 10 E CB 0.280 30.151 29.700 0.285 0.000 0.743 10 E HN 0.437 nan 8.360 nan 0.000 0.453 11 E N -0.369 120.029 120.200 0.330 0.000 2.212 11 E HA 0.424 4.774 4.350 0.000 0.000 0.268 11 E C -0.727 175.899 176.600 0.043 0.000 0.902 11 E CA -0.373 56.108 56.400 0.135 0.000 0.779 11 E CB 0.914 30.803 29.700 0.315 0.000 1.172 11 E HN 0.002 nan 8.360 nan 0.000 0.409 12 M N 0.793 120.357 119.600 -0.059 0.000 3.385 12 M HA 0.347 4.828 4.480 0.000 0.000 0.286 12 M C -0.929 175.397 176.300 0.044 0.000 1.381 12 M CA -0.796 54.531 55.300 0.045 0.000 0.813 12 M CB 2.291 34.956 32.600 0.108 0.000 1.731 12 M HN 0.612 nan 8.290 nan 0.000 0.460 13 T N 0.026 114.637 114.554 0.094 0.000 2.901 13 T HA 0.934 5.284 4.350 0.000 0.000 0.293 13 T C -0.832 173.948 174.700 0.134 0.000 1.084 13 T CA -0.946 61.209 62.100 0.091 0.000 1.008 13 T CB 2.061 70.968 68.868 0.066 0.000 1.170 13 T HN 0.682 nan 8.240 nan 0.000 0.509 14 M N -0.159 119.506 119.600 0.109 0.000 2.465 14 M HA 0.595 5.075 4.480 0.000 0.000 0.284 14 M C -2.005 174.256 176.300 -0.065 0.000 1.212 14 M CA -0.866 54.472 55.300 0.063 0.000 0.910 14 M CB 2.041 34.758 32.600 0.196 0.000 1.725 14 M HN 0.602 nan 8.290 nan 0.000 0.477 15 K N 1.773 122.083 120.400 -0.150 0.000 2.316 15 K HA 0.750 5.070 4.320 0.000 0.000 0.251 15 K C -1.938 174.409 176.600 -0.422 0.000 0.934 15 K CA -0.496 55.755 56.287 -0.061 0.000 0.802 15 K CB 2.532 35.190 32.500 0.263 0.000 1.171 15 K HN 0.666 nan 8.250 nan 0.000 0.426 16 Y N 0.730 121.071 120.300 0.068 0.000 2.409 16 Y HA 0.307 4.857 4.550 0.000 0.000 0.343 16 Y C -0.061 175.860 175.900 0.036 0.000 0.973 16 Y CA -0.822 57.248 58.100 -0.051 0.000 1.064 16 Y CB 1.667 40.093 38.460 -0.057 0.000 1.207 16 Y HN 0.484 nan 8.280 nan 0.000 0.452 17 H N 4.957 124.031 119.070 0.006 0.000 3.013 17 H HA 0.421 4.977 4.556 0.000 0.000 0.326 17 H C -1.746 173.625 175.328 0.072 0.000 0.973 17 H CA -0.508 55.586 56.048 0.077 0.000 1.369 17 H CB 1.284 31.141 29.762 0.158 0.000 1.598 17 H HN 0.816 nan 8.280 nan 0.000 0.518 18 M N 4.729 124.062 119.600 -0.445 0.000 2.321 18 M HA 0.341 4.821 4.480 0.000 0.000 0.315 18 M C -1.390 174.731 176.300 -0.298 0.000 1.052 18 M CA -0.519 54.640 55.300 -0.234 0.000 0.936 18 M CB 1.910 34.553 32.600 0.072 0.000 1.639 18 M HN 0.637 nan 8.290 nan 0.000 0.433 19 E N 2.540 122.597 120.200 -0.238 0.000 2.210 19 E HA 0.763 5.113 4.350 0.000 0.000 0.266 19 E C -0.601 175.752 176.600 -0.413 0.000 0.883 19 E CA -0.739 55.480 56.400 -0.302 0.000 0.761 19 E CB 2.402 32.007 29.700 -0.160 0.000 1.156 19 E HN 0.885 nan 8.360 nan 0.000 0.412 23 N N 2.935 121.707 118.700 0.121 0.000 2.696 23 N HA -0.207 4.533 4.740 0.000 0.000 0.249 23 N C 1.192 176.778 175.510 0.127 0.000 1.090 23 N CA 2.468 55.593 53.050 0.124 0.000 0.716 23 N CB -0.959 37.614 38.487 0.143 0.000 1.020 23 N HN 1.968 nan 8.380 nan 0.000 0.548 24 G N -1.559 107.312 108.800 0.118 0.000 2.176 24 G HA2 -0.372 3.589 3.960 0.000 0.000 0.253 24 G HA3 -0.372 3.589 3.960 0.000 0.000 0.253 24 G C -0.146 174.847 174.900 0.155 0.000 0.979 24 G CA 0.580 45.745 45.100 0.108 0.000 0.641 24 G HN 0.912 nan 8.290 nan 0.000 0.530 25 H N 1.618 120.767 119.070 0.131 0.000 2.761 25 H HA 0.600 5.156 4.556 0.000 0.000 0.284 25 H C 0.507 175.991 175.328 0.261 0.000 1.105 25 H CA 0.103 56.274 56.048 0.205 0.000 1.352 25 H CB 0.492 30.427 29.762 0.288 0.000 1.423 25 H HN 0.126 nan 8.280 nan 0.000 0.464 26 K N 4.861 125.136 120.400 -0.208 0.000 2.237 26 K HA 0.338 4.658 4.320 0.000 0.000 0.270 26 K C -0.763 175.734 176.600 -0.171 0.000 1.015 26 K CA -0.118 56.050 56.287 -0.199 0.000 0.949 26 K CB 0.168 32.572 32.500 -0.161 0.000 0.976 26 K HN 0.598 nan 8.250 nan 0.000 0.472 27 F N -2.875 117.055 119.950 -0.033 0.000 2.703 27 F HA 0.673 5.200 4.527 0.000 0.000 0.308 27 F C -1.406 174.426 175.800 0.053 0.000 1.126 27 F CA -1.387 56.640 58.000 0.044 0.000 0.959 27 F CB 0.838 39.970 39.000 0.220 0.000 1.297 27 F HN 0.231 nan 8.300 nan 0.000 0.441 28 V N 3.975 124.061 119.914 0.286 0.000 2.588 28 V HA 0.633 4.753 4.120 0.000 0.000 0.304 28 V C -0.409 175.822 176.094 0.228 0.000 1.042 28 V CA -0.679 61.724 62.300 0.171 0.000 0.877 28 V CB 1.845 33.742 31.823 0.123 0.000 0.996 28 V HN 0.749 nan 8.190 nan 0.000 0.425 29 I N 4.028 124.687 120.570 0.149 0.000 2.647 29 I HA 0.676 4.846 4.170 0.000 0.000 0.295 29 I C -0.309 175.831 176.117 0.038 0.000 1.078 29 I CA -0.493 60.864 61.300 0.094 0.000 1.048 29 I CB 2.674 40.746 38.000 0.121 0.000 1.239 29 I HN 0.687 nan 8.210 nan 0.000 0.421 30 T N 1.007 115.588 114.554 0.044 0.000 2.893 30 T HA 0.837 5.187 4.350 0.000 0.000 0.293 30 T C -0.435 174.287 174.700 0.037 0.000 1.027 30 T CA -0.788 61.381 62.100 0.114 0.000 0.988 30 T CB 2.187 71.168 68.868 0.188 0.000 1.043 30 T HN 0.902 nan 8.240 nan 0.000 0.461 31 G N 1.235 110.117 108.800 0.136 0.000 2.672 31 G HA2 0.704 4.664 3.960 0.000 0.000 0.292 31 G HA3 0.704 4.664 3.960 0.000 0.000 0.292 31 G C -1.557 173.514 174.900 0.285 0.000 1.375 31 G CA -1.049 44.113 45.100 0.103 0.000 0.890 31 G HN 1.026 nan 8.290 nan 0.000 0.476 32 E N -1.066 119.247 120.200 0.189 0.000 2.317 32 E HA 0.793 5.144 4.350 0.000 0.000 0.270 32 E C -0.174 176.531 176.600 0.175 0.000 0.885 32 E CA -0.797 55.715 56.400 0.186 0.000 0.760 32 E CB 2.019 31.773 29.700 0.091 0.000 1.227 32 E HN 1.081 nan 8.360 nan 0.000 0.434 33 G N 1.492 110.403 108.800 0.184 0.000 2.646 33 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 33 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 33 G C -1.512 173.420 174.900 0.054 0.000 1.445 33 G CA -0.876 44.293 45.100 0.115 0.000 0.814 33 G HN 0.433 nan 8.290 nan 0.000 0.495 34 I N 0.676 121.240 120.570 -0.010 0.000 2.465 34 I HA 0.705 4.875 4.170 0.000 0.000 0.291 34 I C 0.478 176.481 176.117 -0.191 0.000 1.014 34 I CA -0.486 60.771 61.300 -0.072 0.000 1.093 34 I CB 1.168 39.144 38.000 -0.040 0.000 1.267 34 I HN 0.782 nan 8.210 nan 0.000 0.431 35 G N 4.830 113.479 108.800 -0.252 0.000 2.680 35 G HA2 0.672 4.632 3.960 0.000 0.000 0.290 35 G HA3 0.672 4.632 3.960 0.000 0.000 0.290 35 G C -2.115 172.551 174.900 -0.391 0.000 1.355 35 G CA -0.346 44.643 45.100 -0.184 0.000 0.903 35 G HN 0.383 nan 8.290 nan 0.000 0.474 36 Y N 0.984 121.569 120.300 0.474 0.000 2.805 36 Y HA 0.322 4.872 4.550 0.000 0.000 0.339 36 Y C -1.609 174.430 175.900 0.233 0.000 1.012 36 Y CA -1.980 56.310 58.100 0.317 0.000 1.262 36 Y CB 2.135 40.727 38.460 0.221 0.000 1.100 36 Y HN 0.338 nan 8.280 nan 0.000 0.559 37 P HA -0.253 nan 4.420 nan 0.000 0.217 37 P C 1.085 178.079 177.300 -0.510 0.000 1.158 37 P CA 1.915 64.645 63.100 -0.618 0.000 0.887 37 P CB 0.100 31.192 31.700 -1.014 0.000 0.792 38 F N -0.837 119.183 119.950 0.117 0.000 2.456 38 F HA -0.016 4.511 4.527 0.000 0.000 0.298 38 F C 2.333 178.220 175.800 0.146 0.000 1.104 38 F CA 0.830 58.901 58.000 0.120 0.000 1.435 38 F CB -0.923 38.136 39.000 0.099 0.000 1.078 38 F HN -0.221 nan 8.300 nan 0.000 0.546 39 K N -0.403 120.187 120.400 0.317 0.000 2.262 39 K HA 0.298 4.618 4.320 0.000 0.000 0.200 39 K C 1.660 178.432 176.600 0.288 0.000 1.049 39 K CA 0.595 57.041 56.287 0.264 0.000 0.979 39 K CB -0.464 32.167 32.500 0.218 0.000 0.773 39 K HN 0.495 nan 8.250 nan 0.000 0.474 40 G N 1.725 110.700 108.800 0.292 0.000 2.147 40 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 40 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 40 G C -0.231 174.920 174.900 0.418 0.000 1.005 40 G CA 0.604 45.891 45.100 0.312 0.000 0.713 40 G HN 0.469 nan 8.290 nan 0.000 0.515 41 K N 0.080 120.726 120.400 0.409 0.000 2.208 41 K HA 0.763 5.083 4.320 0.000 0.000 0.247 41 K C 0.105 176.862 176.600 0.261 0.000 0.953 41 K CA -0.745 55.732 56.287 0.316 0.000 0.837 41 K CB 1.746 34.364 32.500 0.198 0.000 1.131 41 K HN 0.505 nan 8.250 nan 0.000 0.431 42 Q N 0.144 120.005 119.800 0.102 0.000 2.503 42 Q HA 0.288 4.629 4.340 0.000 0.000 0.268 42 Q C -1.670 174.308 176.000 -0.037 0.000 0.982 42 Q CA -0.829 54.928 55.803 -0.077 0.000 0.907 42 Q CB 1.765 30.228 28.738 -0.459 0.000 1.467 42 Q HN 0.528 nan 8.270 nan 0.000 0.394 43 T N 3.735 118.265 114.554 -0.041 0.000 2.824 43 T HA 0.717 5.068 4.350 0.000 0.000 0.282 43 T C -0.213 174.452 174.700 -0.059 0.000 0.993 43 T CA -0.624 61.464 62.100 -0.020 0.000 0.967 43 T CB 0.914 69.798 68.868 0.028 0.000 0.960 43 T HN 0.594 nan 8.240 nan 0.000 0.441 44 I N 0.588 121.102 120.570 -0.092 0.000 2.769 44 I HA 0.694 4.865 4.170 0.000 0.000 0.298 44 I C -1.649 174.367 176.117 -0.168 0.000 1.128 44 I CA -1.120 60.093 61.300 -0.145 0.000 1.031 44 I CB 2.451 40.269 38.000 -0.303 0.000 1.235 44 I HN 0.415 nan 8.210 nan 0.000 0.423 45 N N 5.712 124.316 118.700 -0.160 0.000 2.417 45 N HA 0.695 5.435 4.740 0.000 0.000 0.274 45 N C -1.061 174.265 175.510 -0.307 0.000 0.987 45 N CA -0.466 52.466 53.050 -0.197 0.000 0.912 45 N CB 2.096 40.523 38.487 -0.100 0.000 1.177 45 N HN 0.485 nan 8.380 nan 0.000 0.490 49 I N -0.515 120.115 120.570 0.099 0.000 3.877 49 I HA 0.711 4.881 4.170 0.000 0.000 0.332 49 I C 0.173 176.355 176.117 0.107 0.000 1.525 49 I CA 0.510 61.865 61.300 0.091 0.000 1.146 49 I CB 0.426 38.479 38.000 0.088 0.000 1.137 49 I HN 0.597 nan 8.210 nan 0.000 0.424 50 E N 0.581 120.861 120.200 0.134 0.000 3.127 50 E HA 0.390 4.740 4.350 0.000 0.000 0.338 50 E C 0.090 176.800 176.600 0.184 0.000 1.049 50 E CA -0.109 56.370 56.400 0.131 0.000 0.864 50 E CB 1.441 31.207 29.700 0.112 0.000 1.247 50 E HN 0.348 nan 8.360 nan 0.000 0.452 51 G N 1.983 110.870 108.800 0.144 0.000 2.143 51 G HA2 -0.239 3.722 3.960 0.000 0.000 0.249 51 G HA3 -0.239 3.722 3.960 0.000 0.000 0.249 51 G C 0.392 175.499 174.900 0.345 0.000 0.981 51 G CA 0.053 45.264 45.100 0.185 0.000 0.665 51 G HN 0.672 nan 8.290 nan 0.000 0.528 52 G N 0.159 109.076 108.800 0.195 0.000 2.448 52 G HA2 0.668 4.628 3.960 0.000 0.000 0.285 52 G HA3 0.668 4.628 3.960 0.000 0.000 0.285 52 G C -1.467 173.475 174.900 0.069 0.000 1.176 52 G CA -0.563 44.603 45.100 0.110 0.000 0.852 52 G HN 0.276 nan 8.290 nan 0.000 0.530 53 P HA 0.305 nan 4.420 nan 0.000 0.278 53 P C 0.028 177.215 177.300 -0.189 0.000 1.238 53 P CA -0.586 62.467 63.100 -0.079 0.000 0.794 53 P CB 1.056 32.687 31.700 -0.115 0.000 0.955 54 L N 3.876 124.884 121.223 -0.359 0.000 2.525 54 L HA 0.063 4.403 4.340 0.000 0.000 0.278 54 L C -1.165 175.206 176.870 -0.831 0.000 1.218 54 L CA -1.165 53.208 54.840 -0.779 0.000 0.878 54 L CB -0.219 40.987 42.059 -1.422 0.000 1.127 54 L HN 0.313 nan 8.230 nan 0.000 0.492 55 P HA 0.002 nan 4.420 nan 0.000 0.245 55 P C -0.391 176.733 177.300 -0.293 0.000 1.212 55 P CA 0.651 63.501 63.100 -0.418 0.000 0.774 55 P CB 0.008 31.538 31.700 -0.282 0.000 0.999 56 F N -2.294 117.432 119.950 -0.373 0.000 2.661 56 F HA 0.722 5.249 4.527 0.000 0.000 0.347 56 F C 0.491 176.038 175.800 -0.421 0.000 1.086 56 F CA -1.965 55.800 58.000 -0.393 0.000 1.016 56 F CB 0.094 38.819 39.000 -0.459 0.000 1.368 56 F HN -0.391 nan 8.300 nan 0.000 0.505 57 S N -0.083 115.472 115.700 -0.242 0.000 2.549 57 S HA 0.127 4.597 4.470 0.000 0.000 0.283 57 S C 0.527 174.925 174.600 -0.338 0.000 1.320 57 S CA -0.294 57.711 58.200 -0.324 0.000 1.058 57 S CB 0.641 63.686 63.200 -0.258 0.000 0.882 57 S HN 0.698 nan 8.310 nan 0.000 0.498 58 E N 2.762 122.632 120.200 -0.550 0.000 2.208 58 E HA -0.051 4.299 4.350 0.000 0.000 0.193 58 E C 1.271 177.659 176.600 -0.354 0.000 0.988 58 E CA 0.881 56.866 56.400 -0.693 0.000 0.828 58 E CB -0.059 28.773 29.700 -1.448 0.000 0.763 58 E HN 0.666 nan 8.360 nan 0.000 0.478 59 D N 1.157 121.422 120.400 -0.224 0.000 2.203 59 D HA -0.193 4.447 4.640 0.000 0.000 0.199 59 D C 2.050 178.592 176.300 0.404 0.000 0.997 59 D CA 1.322 55.349 54.000 0.045 0.000 0.863 59 D CB -0.242 40.459 40.800 -0.165 0.000 0.928 59 D HN 0.426 nan 8.370 nan 0.000 0.458 60 I N -1.625 119.082 120.570 0.228 0.000 2.454 60 I HA -0.192 3.978 4.170 0.000 0.000 0.254 60 I C 2.016 178.238 176.117 0.176 0.000 1.156 60 I CA 1.141 62.682 61.300 0.403 0.000 1.433 60 I CB -0.383 37.705 38.000 0.145 0.000 1.082 60 I HN -0.100 nan 8.210 nan 0.000 0.432 61 L N 0.384 121.540 121.223 -0.111 0.000 2.446 61 L HA 0.084 4.424 4.340 0.000 0.000 0.219 61 L C 2.555 179.491 176.870 0.111 0.000 1.116 61 L CA 0.203 54.868 54.840 -0.292 0.000 0.844 61 L CB -0.702 41.165 42.059 -0.320 0.000 0.970 61 L HN 0.148 nan 8.230 nan 0.000 0.457 62 S N 1.588 117.434 115.700 0.243 0.000 2.414 62 S HA -0.354 4.116 4.470 0.000 0.000 0.238 62 S C 2.202 176.938 174.600 0.227 0.000 1.055 62 S CA 2.011 60.374 58.200 0.271 0.000 1.174 62 S CB -0.595 62.814 63.200 0.347 0.000 1.087 62 S HN 0.545 nan 8.310 nan 0.000 0.428 63 A N 1.760 124.718 122.820 0.231 0.000 2.125 63 A HA 0.268 4.588 4.320 0.000 0.000 0.219 63 A C 1.314 179.126 177.584 0.380 0.000 1.156 63 A CA 1.155 53.309 52.037 0.195 0.000 0.671 63 A CB -1.059 18.012 19.000 0.119 0.000 0.794 63 A HN 0.528 nan 8.150 nan 0.000 0.459 70 R N 2.484 123.060 120.500 0.126 0.000 2.357 70 R HA 0.106 4.446 4.340 0.000 0.000 0.202 70 R C 1.694 177.754 176.300 -0.400 0.000 1.047 70 R CA 0.179 55.923 56.100 -0.593 0.000 1.034 70 R CB -0.049 28.955 30.300 -2.160 0.000 0.875 70 R HN 0.600 nan 8.270 nan 0.000 0.473 71 I N -0.106 120.470 120.570 0.011 0.000 2.315 71 I HA -0.211 3.959 4.170 0.000 0.000 0.248 71 I C 0.277 176.214 176.117 -0.300 0.000 1.117 71 I CA 0.941 62.166 61.300 -0.125 0.000 1.404 71 I CB -0.039 37.888 38.000 -0.122 0.000 1.071 71 I HN -0.070 nan 8.210 nan 0.000 0.419 72 F N 1.476 121.431 119.950 0.009 0.000 2.661 72 F HA 0.176 4.703 4.527 0.000 0.000 0.356 72 F C 0.100 175.911 175.800 0.018 0.000 1.244 72 F CA 0.164 58.175 58.000 0.019 0.000 1.290 72 F CB -0.368 38.677 39.000 0.074 0.000 1.677 72 F HN -0.185 nan 8.300 nan 0.000 0.649 73 T N -0.046 114.565 114.554 0.094 0.000 3.109 73 T HA 0.143 4.494 4.350 0.000 0.000 0.311 73 T C -0.641 174.122 174.700 0.105 0.000 1.011 73 T CA -0.961 61.186 62.100 0.078 0.000 1.026 73 T CB 1.561 70.481 68.868 0.088 0.000 1.047 73 T HN 0.427 nan 8.240 nan 0.000 0.448 74 E N 3.057 123.269 120.200 0.020 0.000 2.220 74 E HA 0.169 4.519 4.350 0.000 0.000 0.272 74 E C -1.280 175.259 176.600 -0.102 0.000 1.099 74 E CA -0.199 56.215 56.400 0.023 0.000 0.907 74 E CB 0.300 30.012 29.700 0.020 0.000 1.022 74 E HN 0.541 nan 8.360 nan 0.000 0.428 75 Y N 5.105 125.367 120.300 -0.064 0.000 2.360 75 Y HA 0.331 4.882 4.550 0.000 0.000 0.337 75 Y C -1.774 174.078 175.900 -0.080 0.000 1.039 75 Y CA -2.318 55.722 58.100 -0.100 0.000 1.109 75 Y CB 1.344 39.766 38.460 -0.063 0.000 1.201 75 Y HN 0.599 nan 8.280 nan 0.000 0.458 76 P HA 0.127 nan 4.420 nan 0.000 0.272 76 P C 0.244 177.573 177.300 0.048 0.000 1.223 76 P CA 0.036 63.132 63.100 -0.007 0.000 0.784 76 P CB 0.815 32.480 31.700 -0.057 0.000 0.923 77 Q N 2.009 121.829 119.800 0.034 0.000 2.124 77 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 77 Q C 1.435 177.443 176.000 0.015 0.000 0.977 77 Q CA 2.202 58.023 55.803 0.031 0.000 0.850 77 Q CB -1.479 27.270 28.738 0.018 0.000 0.901 77 Q HN 0.745 nan 8.270 nan 0.000 0.429 78 D N -1.007 119.394 120.400 0.001 0.000 2.309 78 D HA -0.011 4.630 4.640 0.000 0.000 0.212 78 D C 0.478 176.763 176.300 -0.026 0.000 0.968 78 D CA 0.452 54.444 54.000 -0.014 0.000 0.882 78 D CB -0.000 40.788 40.800 -0.020 0.000 0.918 78 D HN 0.589 nan 8.370 nan 0.000 0.503 79 I N 1.195 121.756 120.570 -0.015 0.000 2.441 79 I HA 0.092 4.263 4.170 0.000 0.000 0.295 79 I C -0.096 176.020 176.117 -0.002 0.000 0.994 79 I CA -1.131 60.150 61.300 -0.032 0.000 1.144 79 I CB 2.684 40.620 38.000 -0.107 0.000 1.314 79 I HN -0.311 nan 8.210 nan 0.000 0.445 80 V N 4.397 124.274 119.914 -0.060 0.000 2.485 80 V HA -0.026 4.094 4.120 0.000 0.000 0.287 80 V C 0.279 176.191 176.094 -0.304 0.000 1.022 80 V CA 0.075 62.307 62.300 -0.113 0.000 1.067 80 V CB 0.494 32.277 31.823 -0.068 0.000 0.967 80 V HN 0.655 nan 8.190 nan 0.000 0.479 81 D N 3.771 123.888 120.400 -0.471 0.000 2.522 81 D HA 0.052 4.692 4.640 0.000 0.000 0.218 81 D C 0.811 176.774 176.300 -0.562 0.000 1.149 81 D CA -0.384 53.084 54.000 -0.888 0.000 0.981 81 D CB 0.115 40.402 40.800 -0.855 0.000 1.041 81 D HN 0.611 nan 8.370 nan 0.000 0.518 82 Y N 2.973 122.877 120.300 -0.659 0.000 2.181 82 Y HA -0.333 4.217 4.550 0.000 0.000 0.284 82 Y C 1.066 176.513 175.900 -0.755 0.000 1.179 82 Y CA 1.832 59.533 58.100 -0.664 0.000 1.179 82 Y CB -0.125 37.889 38.460 -0.743 0.000 0.973 82 Y HN 0.278 nan 8.280 nan 0.000 0.519 83 F N 0.325 120.073 119.950 -0.337 0.000 2.060 83 F HA -0.159 4.368 4.527 0.000 0.000 0.295 83 F C 2.352 177.849 175.800 -0.506 0.000 1.120 83 F CA 1.676 59.364 58.000 -0.520 0.000 1.205 83 F CB -0.689 38.020 39.000 -0.484 0.000 0.986 83 F HN -0.196 nan 8.300 nan 0.000 0.470 84 K N 0.300 120.489 120.400 -0.350 0.000 2.097 84 K HA -0.152 4.168 4.320 0.000 0.000 0.206 84 K C 1.556 177.700 176.600 -0.761 0.000 1.049 84 K CA 1.654 57.647 56.287 -0.490 0.000 0.933 84 K CB -0.654 31.559 32.500 -0.478 0.000 0.717 84 K HN 0.258 nan 8.250 nan 0.000 0.442 85 N N 0.842 119.048 118.700 -0.823 0.000 2.519 85 N HA -0.125 4.615 4.740 0.000 0.000 0.186 85 N C 1.605 176.879 175.510 -0.394 0.000 1.062 85 N CA 0.973 53.647 53.050 -0.627 0.000 0.910 85 N CB 0.007 38.245 38.487 -0.415 0.000 0.958 85 N HN 0.158 nan 8.380 nan 0.000 0.445 86 S N -0.738 114.723 115.700 -0.400 0.000 2.474 86 S HA -0.027 4.443 4.470 0.000 0.000 0.235 86 S C 0.829 175.367 174.600 -0.103 0.000 0.997 86 S CA -0.071 57.969 58.200 -0.266 0.000 0.949 86 S CB -0.476 62.590 63.200 -0.223 0.000 0.766 86 S HN 0.206 nan 8.310 nan 0.000 0.517 87 C N 3.439 122.686 119.300 -0.089 0.000 2.689 87 C HA 0.338 4.799 4.460 0.000 0.000 0.409 87 C C -0.151 174.839 174.990 0.000 0.000 1.293 87 C CA -0.995 58.018 59.018 -0.008 0.000 2.136 87 C CB 0.763 28.522 27.740 0.031 0.000 2.719 87 C HN 0.505 nan 8.230 nan 0.000 0.644 88 P HA 0.041 nan 4.420 nan 0.000 0.224 88 P C 1.314 178.628 177.300 0.023 0.000 1.159 88 P CA 1.352 64.465 63.100 0.022 0.000 0.824 88 P CB -0.088 31.623 31.700 0.019 0.000 0.833 89 A N 0.273 123.102 122.820 0.016 0.000 1.940 89 A HA 0.124 4.445 4.320 0.000 0.000 0.221 89 A C 1.437 179.049 177.584 0.048 0.000 1.190 89 A CA 2.203 54.254 52.037 0.023 0.000 0.647 89 A CB -1.522 17.488 19.000 0.015 0.000 0.821 89 A HN 0.482 nan 8.150 nan 0.000 0.457 90 G N -2.577 106.270 108.800 0.077 0.000 2.472 90 G HA2 0.196 4.157 3.960 0.000 0.000 0.205 90 G HA3 0.196 4.157 3.960 0.000 0.000 0.205 90 G C -0.296 174.770 174.900 0.276 0.000 1.270 90 G CA 0.064 45.264 45.100 0.166 0.000 0.974 90 G HN 2.049 nan 8.290 nan 0.000 0.542 91 Y N -2.378 117.976 120.300 0.090 0.000 2.725 91 Y HA 0.822 5.372 4.550 0.000 0.000 0.333 91 Y C -0.007 176.000 175.900 0.178 0.000 1.242 91 Y CA -0.208 57.982 58.100 0.150 0.000 1.059 91 Y CB 1.147 39.748 38.460 0.234 0.000 1.306 91 Y HN 1.559 nan 8.280 nan 0.000 0.454 92 T N -0.930 113.673 114.554 0.082 0.000 2.901 92 T HA 0.679 5.029 4.350 0.000 0.000 0.293 92 T C -1.442 173.395 174.700 0.228 0.000 1.084 92 T CA -0.652 61.416 62.100 -0.053 0.000 1.008 92 T CB 2.264 71.122 68.868 -0.016 0.000 1.170 92 T HN 1.310 nan 8.240 nan 0.000 0.509 93 W N -0.064 121.264 121.300 0.046 0.000 3.127 93 W HA 0.718 5.378 4.660 0.000 0.000 0.330 93 W C -1.184 175.326 176.519 -0.016 0.000 1.187 93 W CA -1.727 55.661 57.345 0.072 0.000 1.198 93 W CB 1.675 31.241 29.460 0.177 0.000 1.408 93 W HN 1.115 nan 8.180 nan 0.000 0.529 94 G N 2.406 111.435 108.800 0.382 0.000 2.566 94 G HA2 0.645 4.605 3.960 0.000 0.000 0.311 94 G HA3 0.645 4.605 3.960 0.000 0.000 0.311 94 G C -1.893 173.127 174.900 0.200 0.000 1.322 94 G CA -1.152 44.090 45.100 0.236 0.000 0.969 94 G HN 0.624 nan 8.290 nan 0.000 0.490 95 R N 0.553 121.168 120.500 0.191 0.000 2.651 95 R HA 0.604 4.944 4.340 0.000 0.000 0.278 95 R C -0.762 175.454 176.300 -0.139 0.000 1.010 95 R CA -0.543 55.491 56.100 -0.109 0.000 0.896 95 R CB 1.879 31.939 30.300 -0.399 0.000 1.211 95 R HN 0.688 nan 8.270 nan 0.000 0.456 96 S N 3.141 118.670 115.700 -0.286 0.000 2.454 96 S HA 0.570 5.040 4.470 0.000 0.000 0.306 96 S C -0.858 173.555 174.600 -0.313 0.000 1.100 96 S CA -0.705 57.407 58.200 -0.146 0.000 1.087 96 S CB 0.789 63.941 63.200 -0.080 0.000 1.019 96 S HN 0.350 nan 8.310 nan 0.000 0.480 97 F N 2.796 122.617 119.950 -0.216 0.000 2.332 97 F HA 0.469 4.997 4.527 0.000 0.000 0.368 97 F C -0.481 175.182 175.800 -0.228 0.000 1.110 97 F CA -1.541 56.294 58.000 -0.275 0.000 1.087 97 F CB 0.958 39.803 39.000 -0.258 0.000 1.235 97 F HN 0.330 nan 8.300 nan 0.000 0.470 98 L N 5.195 126.348 121.223 -0.116 0.000 2.314 98 L HA 0.357 4.697 4.340 0.000 0.000 0.275 98 L C -0.560 176.232 176.870 -0.129 0.000 1.068 98 L CA -0.999 53.801 54.840 -0.067 0.000 0.894 98 L CB -0.861 41.168 42.059 -0.050 0.000 1.275 98 L HN 0.314 nan 8.230 nan 0.000 0.432 99 F N 1.455 121.451 119.950 0.077 0.000 2.484 99 F HA 0.061 4.588 4.527 0.000 0.000 0.360 99 F C 1.842 177.669 175.800 0.046 0.000 1.101 99 F CA -0.126 57.893 58.000 0.033 0.000 1.251 99 F CB 0.655 39.757 39.000 0.169 0.000 1.132 99 F HN 0.614 nan 8.300 nan 0.000 0.570 100 E N 0.681 120.990 120.200 0.182 0.000 2.147 100 E HA -0.301 4.050 4.350 0.000 0.000 0.199 100 E C 0.972 177.733 176.600 0.269 0.000 1.005 100 E CA 1.827 58.350 56.400 0.206 0.000 0.810 100 E CB -0.472 29.357 29.700 0.215 0.000 0.736 100 E HN 0.719 nan 8.360 nan 0.000 0.460 101 D N -0.347 120.302 120.400 0.414 0.000 2.324 101 D HA 0.072 4.713 4.640 0.000 0.000 0.235 101 D C 1.264 177.657 176.300 0.156 0.000 1.095 101 D CA 0.621 54.776 54.000 0.260 0.000 0.871 101 D CB 0.399 41.337 40.800 0.231 0.000 0.906 101 D HN 0.458 nan 8.370 nan 0.000 0.522 102 G N -0.868 108.019 108.800 0.144 0.000 2.194 102 G HA2 -0.143 3.817 3.960 0.000 0.000 0.236 102 G HA3 -0.143 3.817 3.960 0.000 0.000 0.236 102 G C 0.498 175.392 174.900 -0.010 0.000 0.987 102 G CA 0.038 45.174 45.100 0.060 0.000 0.635 102 G HN 0.813 nan 8.290 nan 0.000 0.520 103 A N -0.165 122.628 122.820 -0.046 0.000 2.425 103 A HA 0.676 4.996 4.320 0.000 0.000 0.249 103 A C 0.253 177.775 177.584 -0.103 0.000 1.084 103 A CA 0.635 52.422 52.037 -0.417 0.000 0.781 103 A CB 0.989 19.143 19.000 -1.409 0.000 1.019 103 A HN 1.257 nan 8.150 nan 0.000 0.490 104 V N 1.631 121.424 119.914 -0.201 0.000 2.525 104 V HA 0.429 4.549 4.120 0.000 0.000 0.299 104 V C -0.368 175.727 176.094 0.002 0.000 1.034 104 V CA -0.578 61.719 62.300 -0.005 0.000 0.863 104 V CB 1.009 32.819 31.823 -0.021 0.000 0.999 104 V HN 1.056 nan 8.190 nan 0.000 0.423 105 C N 5.429 124.804 119.300 0.124 0.000 2.707 105 C HA 0.767 5.227 4.460 0.000 0.000 0.313 105 C C -0.276 174.714 174.990 -0.000 0.000 1.209 105 C CA -0.774 58.219 59.018 -0.042 0.000 1.635 105 C CB 1.503 29.083 27.740 -0.268 0.000 2.206 105 C HN 0.780 nan 8.230 nan 0.000 0.485 106 I N 1.380 121.826 120.570 -0.205 0.000 2.569 106 I HA 0.453 4.624 4.170 0.000 0.000 0.290 106 I C -0.892 175.099 176.117 -0.210 0.000 1.088 106 I CA -0.058 61.196 61.300 -0.076 0.000 1.047 106 I CB 1.724 39.693 38.000 -0.052 0.000 1.237 106 I HN 0.659 nan 8.210 nan 0.000 0.421 107 C N 6.733 126.062 119.300 0.049 0.000 2.482 107 C HA 0.550 5.011 4.460 0.000 0.000 0.317 107 C C -1.037 173.978 174.990 0.043 0.000 1.197 107 C CA -0.416 58.633 59.018 0.051 0.000 1.432 107 C CB 1.003 28.895 27.740 0.254 0.000 2.062 107 C HN 0.750 nan 8.230 nan 0.000 0.471 108 N N 4.256 122.872 118.700 -0.140 0.000 2.354 108 N HA 0.588 5.328 4.740 0.000 0.000 0.287 108 N C -1.370 173.860 175.510 -0.467 0.000 1.016 108 N CA -0.309 52.580 53.050 -0.269 0.000 0.871 108 N CB 2.259 40.669 38.487 -0.128 0.000 1.299 108 N HN 0.453 nan 8.380 nan 0.000 0.482 109 V N 1.123 120.544 119.914 -0.823 0.000 2.540 109 V HA 0.247 4.367 4.120 0.000 0.000 0.302 109 V C -0.365 175.413 176.094 -0.527 0.000 1.035 109 V CA -0.786 61.049 62.300 -0.775 0.000 0.873 109 V CB 2.322 33.404 31.823 -1.236 0.000 0.992 109 V HN 0.547 nan 8.190 nan 0.000 0.428 110 D N 4.605 124.820 120.400 -0.309 0.000 2.373 110 D HA 0.389 5.029 4.640 0.000 0.000 0.227 110 D C -0.581 175.591 176.300 -0.213 0.000 1.091 110 D CA -0.246 53.627 54.000 -0.211 0.000 0.840 110 D CB 1.057 41.797 40.800 -0.100 0.000 1.060 110 D HN 0.347 nan 8.370 nan 0.000 0.502 111 I N 3.303 123.713 120.570 -0.268 0.000 2.321 111 I HA 0.260 4.430 4.170 0.000 0.000 0.291 111 I C 0.051 176.104 176.117 -0.107 0.000 0.998 111 I CA -0.374 60.779 61.300 -0.244 0.000 1.227 111 I CB 1.413 39.219 38.000 -0.324 0.000 1.368 111 I HN 0.192 nan 8.210 nan 0.000 0.466 112 T N 4.548 119.042 114.554 -0.099 0.000 2.912 112 T HA 0.592 4.942 4.350 0.000 0.000 0.299 112 T C -0.377 174.306 174.700 -0.029 0.000 1.052 112 T CA -0.651 61.435 62.100 -0.023 0.000 0.996 112 T CB 2.575 71.451 68.868 0.013 0.000 1.070 112 T HN 0.226 nan 8.240 nan 0.000 0.465 113 V N 1.822 121.737 119.914 0.002 0.000 2.487 113 V HA 0.623 4.743 4.120 0.000 0.000 0.298 113 V C 0.142 176.242 176.094 0.010 0.000 1.028 113 V CA -0.798 61.508 62.300 0.008 0.000 0.860 113 V CB 1.821 33.659 31.823 0.025 0.000 0.991 113 V HN 0.993 nan 8.190 nan 0.000 0.427 114 S N 3.454 119.159 115.700 0.009 0.000 2.410 114 S HA 0.321 4.791 4.470 0.000 0.000 0.304 114 S C 0.925 175.534 174.600 0.016 0.000 1.095 114 S CA -0.453 57.749 58.200 0.004 0.000 1.089 114 S CB 1.229 64.424 63.200 -0.007 0.000 0.968 114 S HN 0.486 nan 8.310 nan 0.000 0.480 115 V N 6.722 126.646 119.914 0.016 0.000 2.261 115 V HA -0.182 3.938 4.120 0.000 0.000 0.246 115 V C 2.544 178.650 176.094 0.020 0.000 1.047 115 V CA 2.378 64.692 62.300 0.022 0.000 1.015 115 V CB -0.586 31.248 31.823 0.019 0.000 0.642 115 V HN 0.968 nan 8.190 nan 0.000 0.446 116 K N 0.243 120.649 120.400 0.011 0.000 2.280 116 K HA -0.179 4.141 4.320 0.000 0.000 0.202 116 K C 1.526 178.133 176.600 0.011 0.000 1.047 116 K CA 1.949 58.242 56.287 0.009 0.000 0.942 116 K CB -0.147 32.354 32.500 0.001 0.000 0.739 116 K HN 0.517 nan 8.250 nan 0.000 0.457 117 E N 0.143 120.350 120.200 0.011 0.000 2.489 117 E HA -0.020 4.330 4.350 0.000 0.000 0.204 117 E C -0.131 176.485 176.600 0.028 0.000 1.006 117 E CA -0.059 56.349 56.400 0.014 0.000 0.936 117 E CB 0.105 29.807 29.700 0.004 0.000 1.002 117 E HN 0.357 nan 8.360 nan 0.000 0.488 118 N N 0.878 119.598 118.700 0.033 0.000 2.708 118 N HA -0.185 4.555 4.740 0.000 0.000 0.249 118 N C -0.981 174.563 175.510 0.057 0.000 1.097 118 N CA 0.850 53.929 53.050 0.047 0.000 0.710 118 N CB -1.580 36.938 38.487 0.052 0.000 1.032 118 N HN 0.400 nan 8.380 nan 0.000 0.551 119 C N -0.237 119.093 119.300 0.050 0.000 2.561 119 C HA 0.789 5.249 4.460 0.000 0.000 0.319 119 C C 0.199 175.221 174.990 0.053 0.000 1.198 119 C CA -1.263 57.792 59.018 0.063 0.000 1.665 119 C CB 0.951 28.724 27.740 0.054 0.000 2.258 119 C HN 0.288 nan 8.230 nan 0.000 0.493 120 I N 4.411 125.023 120.570 0.069 0.000 2.330 120 I HA 0.267 4.438 4.170 0.000 0.000 0.289 120 I C -0.863 175.105 176.117 -0.248 0.000 1.001 120 I CA -0.353 60.926 61.300 -0.034 0.000 1.193 120 I CB 0.847 38.917 38.000 0.116 0.000 1.345 120 I HN 0.691 nan 8.210 nan 0.000 0.461 121 Y N 6.402 126.458 120.300 -0.407 0.000 2.313 121 Y HA 0.379 4.929 4.550 0.000 0.000 0.332 121 Y C -0.562 174.988 175.900 -0.584 0.000 1.071 121 Y CA -0.323 57.542 58.100 -0.390 0.000 1.169 121 Y CB 0.548 38.895 38.460 -0.187 0.000 1.192 121 Y HN 0.466 nan 8.280 nan 0.000 0.487 122 H N 3.632 122.193 119.070 -0.848 0.000 2.589 122 H HA 0.366 4.922 4.556 0.000 0.000 0.335 122 H C -1.046 173.863 175.328 -0.698 0.000 1.019 122 H CA -1.102 54.600 56.048 -0.577 0.000 1.213 122 H CB 1.339 30.942 29.762 -0.265 0.000 1.472 122 H HN 0.356 nan 8.280 nan 0.000 0.508 123 K N 2.483 122.685 120.400 -0.329 0.000 2.464 123 K HA 0.427 4.747 4.320 0.000 0.000 0.252 123 K C -1.053 175.486 176.600 -0.102 0.000 1.000 123 K CA -0.484 55.710 56.287 -0.155 0.000 0.951 123 K CB 0.557 33.074 32.500 0.027 0.000 1.183 123 K HN 0.618 nan 8.250 nan 0.000 0.445 124 S N 3.527 119.187 115.700 -0.067 0.000 2.651 124 S HA 0.637 5.107 4.470 0.000 0.000 0.291 124 S C -0.149 174.435 174.600 -0.028 0.000 1.141 124 S CA -0.921 57.235 58.200 -0.074 0.000 1.027 124 S CB 1.134 64.331 63.200 -0.005 0.000 1.043 124 S HN 0.532 nan 8.310 nan 0.000 0.530 125 I N 1.768 122.323 120.570 -0.024 0.000 2.517 125 I HA 0.333 4.503 4.170 0.000 0.000 0.280 125 I C -1.478 174.670 176.117 0.051 0.000 1.061 125 I CA -0.180 61.118 61.300 -0.002 0.000 1.091 125 I CB 0.915 38.893 38.000 -0.038 0.000 1.205 125 I HN 0.653 nan 8.210 nan 0.000 0.459 126 F N 6.630 126.565 119.950 -0.026 0.000 2.404 126 F HA 0.518 5.045 4.527 0.000 0.000 0.354 126 F C -0.120 175.679 175.800 -0.002 0.000 1.122 126 F CA -0.260 57.757 58.000 0.029 0.000 1.080 126 F CB 0.689 39.782 39.000 0.155 0.000 1.131 126 F HN 0.359 nan 8.300 nan 0.000 0.471 127 N N 3.864 122.477 118.700 -0.146 0.000 2.296 127 N HA 0.597 5.337 4.740 0.000 0.000 0.294 127 N C -0.850 174.609 175.510 -0.085 0.000 1.033 127 N CA -0.633 52.396 53.050 -0.035 0.000 0.839 127 N CB 2.168 40.618 38.487 -0.062 0.000 1.395 127 N HN 0.788 nan 8.380 nan 0.000 0.479 128 G N 0.734 109.595 108.800 0.100 0.000 2.706 128 G HA2 0.683 4.643 3.960 0.000 0.000 0.297 128 G HA3 0.683 4.643 3.960 0.000 0.000 0.297 128 G C -0.872 174.083 174.900 0.092 0.000 1.403 128 G CA -0.570 44.610 45.100 0.133 0.000 0.954 128 G HN 0.468 nan 8.290 nan 0.000 0.500 129 M N -0.235 119.322 119.600 -0.071 0.000 2.813 129 M HA 0.702 5.182 4.480 0.000 0.000 0.270 129 M C 0.030 176.167 176.300 -0.272 0.000 1.267 129 M CA -0.866 54.383 55.300 -0.085 0.000 0.822 129 M CB 1.316 33.895 32.600 -0.034 0.000 1.671 129 M HN 0.302 nan 8.290 nan 0.000 0.468 130 N N -0.203 118.414 118.700 -0.139 0.000 2.754 130 N HA -0.152 4.588 4.740 0.000 0.000 0.248 130 N C -1.631 173.761 175.510 -0.198 0.000 1.093 130 N CA 0.599 53.566 53.050 -0.138 0.000 0.699 130 N CB -1.142 37.276 38.487 -0.116 0.000 1.016 130 N HN 0.722 nan 8.380 nan 0.000 0.552 131 F N 1.583 121.513 119.950 -0.033 0.000 2.405 131 F HA 0.233 4.760 4.527 0.000 0.000 0.358 131 F C -1.427 174.343 175.800 -0.050 0.000 1.151 131 F CA -1.788 56.171 58.000 -0.068 0.000 1.161 131 F CB 0.709 39.635 39.000 -0.123 0.000 1.245 131 F HN -0.146 nan 8.300 nan 0.000 0.545 132 P HA -0.133 nan 4.420 nan 0.000 0.257 132 P C 0.420 177.745 177.300 0.042 0.000 1.162 132 P CA 0.389 63.524 63.100 0.058 0.000 0.762 132 P CB 0.735 32.453 31.700 0.030 0.000 0.753 133 A N 3.563 126.400 122.820 0.028 0.000 1.997 133 A HA -0.221 4.100 4.320 0.000 0.000 0.221 133 A C 1.813 179.386 177.584 -0.018 0.000 1.172 133 A CA 2.403 54.446 52.037 0.009 0.000 0.645 133 A CB -1.580 17.425 19.000 0.008 0.000 0.813 133 A HN 0.555 nan 8.150 nan 0.000 0.454 134 D N -0.662 119.723 120.400 -0.025 0.000 2.358 134 D HA 0.452 5.093 4.640 0.000 0.000 0.224 134 D C 0.777 177.034 176.300 -0.072 0.000 1.123 134 D CA 0.511 54.484 54.000 -0.045 0.000 0.833 134 D CB -0.397 40.381 40.800 -0.036 0.000 0.946 134 D HN 0.718 nan 8.370 nan 0.000 0.505 135 G N 0.584 109.337 108.800 -0.078 0.000 2.599 135 G HA2 0.409 4.369 3.960 0.000 0.000 0.264 135 G HA3 0.409 4.369 3.960 0.000 0.000 0.264 135 G C -1.096 173.688 174.900 -0.194 0.000 1.200 135 G CA -0.472 44.542 45.100 -0.144 0.000 0.896 135 G HN 0.043 nan 8.290 nan 0.000 0.536 136 P HA -0.094 nan 4.420 nan 0.000 0.218 136 P C 1.899 179.059 177.300 -0.233 0.000 1.148 136 P CA 0.459 63.395 63.100 -0.273 0.000 0.822 136 P CB 0.121 31.607 31.700 -0.356 0.000 0.784 137 V N -0.891 118.869 119.914 -0.257 0.000 2.302 137 V HA -0.176 3.944 4.120 0.000 0.000 0.243 137 V C 2.452 178.406 176.094 -0.234 0.000 1.036 137 V CA 1.702 63.824 62.300 -0.297 0.000 1.020 137 V CB -1.048 30.433 31.823 -0.570 0.000 0.657 137 V HN 0.010 nan 8.190 nan 0.000 0.453 138 M N -0.107 119.386 119.600 -0.178 0.000 2.213 138 M HA -0.057 4.423 4.480 0.000 0.000 0.263 138 M C 1.675 177.907 176.300 -0.112 0.000 1.062 138 M CA 1.404 56.641 55.300 -0.105 0.000 1.105 138 M CB -0.870 31.705 32.600 -0.041 0.000 1.385 138 M HN 0.194 nan 8.290 nan 0.000 0.417 139 K N 0.492 120.817 120.400 -0.126 0.000 2.410 139 K HA 0.136 4.456 4.320 0.000 0.000 0.200 139 K C -0.344 176.172 176.600 -0.141 0.000 1.023 139 K CA -0.103 56.112 56.287 -0.119 0.000 1.149 139 K CB -0.008 32.430 32.500 -0.104 0.000 0.859 139 K HN 0.311 nan 8.250 nan 0.000 0.514 140 K N 1.184 121.481 120.400 -0.172 0.000 4.430 140 K HA -0.171 4.149 4.320 0.000 0.000 0.283 140 K C 0.297 176.798 176.600 -0.165 0.000 0.845 140 K CA 0.485 56.656 56.287 -0.193 0.000 0.819 140 K CB -0.617 31.750 32.500 -0.221 0.000 1.735 140 K HN 0.103 nan 8.250 nan 0.000 0.429 141 M N 0.369 119.873 119.600 -0.159 0.000 2.603 141 M HA 0.021 4.501 4.480 0.000 0.000 0.380 141 M C 0.295 176.516 176.300 -0.131 0.000 1.158 141 M CA 0.083 55.303 55.300 -0.134 0.000 0.921 141 M CB 0.305 32.832 32.600 -0.122 0.000 1.417 141 M HN 0.438 nan 8.290 nan 0.000 0.523 142 T N -1.561 112.901 114.554 -0.153 0.000 2.928 142 T HA 0.562 4.912 4.350 0.000 0.000 0.284 142 T C 1.093 175.701 174.700 -0.155 0.000 1.008 142 T CA 0.075 62.080 62.100 -0.158 0.000 1.057 142 T CB 2.113 70.866 68.868 -0.193 0.000 1.018 142 T HN 0.346 nan 8.240 nan 0.000 0.493 143 T N -0.714 113.754 114.554 -0.143 0.000 3.182 143 T HA 0.355 4.705 4.350 0.000 0.000 0.244 143 T C 0.435 175.073 174.700 -0.103 0.000 0.981 143 T CA -0.164 61.870 62.100 -0.110 0.000 1.182 143 T CB 0.107 68.933 68.868 -0.071 0.000 1.043 143 T HN 0.569 nan 8.240 nan 0.000 0.424 144 N N -0.977 117.657 118.700 -0.109 0.000 2.823 144 N HA 0.357 5.097 4.740 0.000 0.000 0.251 144 N C -2.191 173.269 175.510 -0.083 0.000 1.392 144 N CA -0.648 52.370 53.050 -0.052 0.000 0.864 144 N CB 1.563 40.076 38.487 0.043 0.000 1.481 144 N HN 0.350 nan 8.380 nan 0.000 0.508 145 W N 1.093 122.431 121.300 0.065 0.000 2.316 145 W HA 0.344 5.004 4.660 0.000 0.000 0.321 145 W C 1.043 177.595 176.519 0.054 0.000 1.203 145 W CA -0.231 57.151 57.345 0.063 0.000 1.214 145 W CB 0.564 30.053 29.460 0.048 0.000 1.169 145 W HN 0.354 nan 8.180 nan 0.000 0.561 146 E N 1.878 122.271 120.200 0.322 0.000 2.366 146 E HA 0.434 4.785 4.350 0.000 0.000 0.266 146 E C -0.017 176.696 176.600 0.187 0.000 1.051 146 E CA -0.519 56.005 56.400 0.207 0.000 0.884 146 E CB 0.809 30.614 29.700 0.174 0.000 1.006 146 E HN 0.516 nan 8.360 nan 0.000 0.417 147 A N 2.912 125.810 122.820 0.129 0.000 2.565 147 A HA 0.186 4.506 4.320 0.000 0.000 0.237 147 A C 0.059 177.701 177.584 0.096 0.000 1.053 147 A CA 0.492 52.595 52.037 0.110 0.000 0.755 147 A CB 0.011 19.062 19.000 0.084 0.000 0.980 147 A HN 0.617 nan 8.150 nan 0.000 0.506 148 S N 0.165 115.929 115.700 0.107 0.000 2.759 148 S HA 0.654 5.124 4.470 0.000 0.000 0.310 148 S C -0.501 174.191 174.600 0.153 0.000 1.123 148 S CA -0.322 57.935 58.200 0.095 0.000 0.959 148 S CB 1.471 64.662 63.200 -0.015 0.000 1.172 148 S HN 1.671 nan 8.310 nan 0.000 0.539 149 C N 1.785 121.152 119.300 0.112 0.000 2.660 149 C HA 0.607 5.067 4.460 0.000 0.000 0.336 149 C C -0.393 174.696 174.990 0.166 0.000 1.058 149 C CA -0.301 58.775 59.018 0.098 0.000 1.368 149 C CB -0.701 27.001 27.740 -0.064 0.000 1.884 149 C HN 1.045 nan 8.230 nan 0.000 0.454 150 E N 4.127 124.504 120.200 0.295 0.000 2.242 150 E HA 0.390 4.740 4.350 0.000 0.000 0.275 150 E C -0.830 175.958 176.600 0.315 0.000 1.002 150 E CA -0.502 56.060 56.400 0.271 0.000 0.841 150 E CB 1.015 30.903 29.700 0.313 0.000 1.109 150 E HN 0.709 nan 8.360 nan 0.000 0.394 151 K N 4.811 125.350 120.400 0.233 0.000 2.240 151 K HA 0.280 4.600 4.320 0.000 0.000 0.271 151 K C -0.766 175.852 176.600 0.031 0.000 1.018 151 K CA -0.603 55.784 56.287 0.167 0.000 0.874 151 K CB 0.692 33.242 32.500 0.083 0.000 1.098 151 K HN 0.468 nan 8.250 nan 0.000 0.458 152 I N 7.144 127.660 120.570 -0.089 0.000 2.312 152 I HA 0.264 4.434 4.170 0.000 0.000 0.290 152 I C -0.058 175.989 176.117 -0.116 0.000 1.008 152 I CA -0.552 60.649 61.300 -0.165 0.000 1.226 152 I CB 0.940 38.674 38.000 -0.443 0.000 1.371 152 I HN 0.737 nan 8.210 nan 0.000 0.468 153 M N 7.809 127.391 119.600 -0.031 0.000 2.457 153 M HA 0.672 5.152 4.480 0.000 0.000 0.300 153 M C -3.095 173.202 176.300 -0.004 0.000 1.141 153 M CA -1.847 53.463 55.300 0.017 0.000 0.901 153 M CB 2.588 35.178 32.600 -0.018 0.000 1.687 153 M HN 0.019 nan 8.290 nan 0.000 0.449 154 P HA 0.310 nan 4.420 nan 0.000 0.279 154 P C -0.697 176.602 177.300 -0.002 0.000 1.239 154 P CA -0.400 62.694 63.100 -0.010 0.000 0.789 154 P CB 1.176 32.892 31.700 0.026 0.000 0.933 155 V N 5.084 124.991 119.914 -0.011 0.000 2.288 155 V HA 0.198 4.318 4.120 0.000 0.000 0.266 155 V C -1.936 174.167 176.094 0.016 0.000 1.048 155 V CA -1.927 60.374 62.300 0.001 0.000 0.842 155 V CB 0.417 32.241 31.823 0.001 0.000 1.064 155 V HN 0.541 nan 8.190 nan 0.000 0.472 156 P HA 0.135 nan 4.420 nan 0.000 0.261 156 P C 0.599 177.912 177.300 0.022 0.000 1.183 156 P CA 1.092 64.205 63.100 0.022 0.000 0.761 156 P CB 0.200 31.912 31.700 0.019 0.000 0.785 157 K N 1.611 122.027 120.400 0.026 0.000 3.446 157 K HA -0.257 4.063 4.320 0.000 0.000 0.312 157 K C 1.039 177.656 176.600 0.029 0.000 1.329 157 K CA 2.107 58.409 56.287 0.025 0.000 0.935 157 K CB -3.207 29.304 32.500 0.019 0.000 1.281 157 K HN 0.603 nan 8.250 nan 0.000 0.457 158 Q N -2.403 117.419 119.800 0.036 0.000 2.322 158 Q HA 0.416 4.757 4.340 0.000 0.000 0.250 158 Q C 1.758 177.799 176.000 0.068 0.000 0.853 158 Q CA 1.131 56.960 55.803 0.044 0.000 0.951 158 Q CB 1.060 29.820 28.738 0.036 0.000 1.114 158 Q HN 1.491 nan 8.270 nan 0.000 0.523 159 G N 1.237 110.086 108.800 0.082 0.000 2.168 159 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 159 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 159 G C 0.160 175.196 174.900 0.227 0.000 0.977 159 G CA 0.852 46.035 45.100 0.138 0.000 0.659 159 G HN 0.409 nan 8.290 nan 0.000 0.533 160 I N -2.737 117.906 120.570 0.121 0.000 2.982 160 I HA 0.927 5.098 4.170 0.000 0.000 0.312 160 I C -0.037 176.008 176.117 -0.119 0.000 1.041 160 I CA -1.856 59.485 61.300 0.069 0.000 1.053 160 I CB 1.351 39.405 38.000 0.089 0.000 1.248 160 I HN -0.084 nan 8.210 nan 0.000 0.471 161 L N 2.349 123.448 121.223 -0.207 0.000 2.333 161 L HA 0.630 4.971 4.340 0.000 0.000 0.269 161 L C -0.743 176.155 176.870 0.047 0.000 1.010 161 L CA -0.486 54.239 54.840 -0.192 0.000 0.818 161 L CB 1.878 43.662 42.059 -0.459 0.000 1.306 161 L HN 0.558 nan 8.230 nan 0.000 0.430 162 K N 1.770 122.204 120.400 0.057 0.000 2.463 162 K HA 0.692 5.012 4.320 0.000 0.000 0.255 162 K C -0.465 176.198 176.600 0.106 0.000 0.942 162 K CA -0.573 55.744 56.287 0.050 0.000 0.814 162 K CB 1.958 34.449 32.500 -0.015 0.000 1.122 162 K HN 0.718 nan 8.250 nan 0.000 0.425 163 G N 1.485 110.360 108.800 0.126 0.000 2.372 163 G HA2 0.373 4.333 3.960 0.000 0.000 0.323 163 G HA3 0.373 4.333 3.960 0.000 0.000 0.323 163 G C -1.188 173.723 174.900 0.017 0.000 1.152 163 G CA -0.153 45.053 45.100 0.177 0.000 0.906 163 G HN 0.469 nan 8.290 nan 0.000 0.460 164 D N 0.589 121.003 120.400 0.023 0.000 2.696 164 D HA 0.519 5.159 4.640 0.000 0.000 0.251 164 D C -1.235 175.059 176.300 -0.010 0.000 1.188 164 D CA -0.392 53.595 54.000 -0.022 0.000 0.876 164 D CB 2.011 42.788 40.800 -0.038 0.000 1.334 164 D HN 0.358 nan 8.370 nan 0.000 0.540 165 V N 2.697 122.569 119.914 -0.069 0.000 2.891 165 V HA 0.537 4.657 4.120 0.000 0.000 0.304 165 V C -1.346 174.603 176.094 -0.242 0.000 1.171 165 V CA -0.581 61.643 62.300 -0.127 0.000 0.943 165 V CB 2.159 33.889 31.823 -0.154 0.000 1.037 165 V HN 0.562 nan 8.190 nan 0.000 0.427 166 S N 8.180 123.751 115.700 -0.215 0.000 2.404 166 S HA 0.587 5.057 4.470 0.000 0.000 0.309 166 S C -0.203 174.134 174.600 -0.438 0.000 1.076 166 S CA -0.725 57.291 58.200 -0.306 0.000 1.095 166 S CB 0.154 63.242 63.200 -0.187 0.000 0.972 166 S HN 0.639 nan 8.310 nan 0.000 0.484 167 M N 4.202 123.423 119.600 -0.631 0.000 2.359 167 M HA 0.387 4.867 4.480 0.000 0.000 0.322 167 M C -1.293 174.688 176.300 -0.532 0.000 1.166 167 M CA -0.208 54.780 55.300 -0.521 0.000 1.067 167 M CB 0.758 32.819 32.600 -0.898 0.000 1.523 167 M HN 0.634 nan 8.290 nan 0.000 0.467 168 Y N 1.495 121.920 120.300 0.209 0.000 2.331 168 Y HA 0.416 4.966 4.550 0.000 0.000 0.326 168 Y C -0.656 175.288 175.900 0.072 0.000 1.020 168 Y CA -0.957 57.216 58.100 0.122 0.000 1.136 168 Y CB 1.368 39.860 38.460 0.053 0.000 1.157 168 Y HN 0.442 nan 8.280 nan 0.000 0.444 169 L N 5.298 126.435 121.223 -0.144 0.000 2.260 169 L HA 0.494 4.835 4.340 0.000 0.000 0.289 169 L C -0.828 175.957 176.870 -0.143 0.000 1.057 169 L CA -0.664 53.846 54.840 -0.549 0.000 0.811 169 L CB 0.251 41.757 42.059 -0.920 0.000 1.184 169 L HN 0.547 nan 8.230 nan 0.000 0.429 170 L N 6.064 127.218 121.223 -0.115 0.000 2.410 170 L HA 0.266 4.606 4.340 0.000 0.000 0.273 170 L C 0.061 176.895 176.870 -0.059 0.000 1.152 170 L CA -0.028 54.790 54.840 -0.037 0.000 0.855 170 L CB 0.159 42.211 42.059 -0.012 0.000 1.129 170 L HN 0.499 nan 8.230 nan 0.000 0.463 171 L N 3.302 124.510 121.223 -0.026 0.000 2.416 171 L HA 0.336 4.676 4.340 0.000 0.000 0.262 171 L C 1.392 178.234 176.870 -0.047 0.000 1.093 171 L CA -0.882 53.931 54.840 -0.044 0.000 0.801 171 L CB 0.931 42.971 42.059 -0.032 0.000 1.191 171 L HN 0.622 nan 8.230 nan 0.000 0.459 172 K N 1.043 121.408 120.400 -0.059 0.000 2.097 172 K HA -0.165 4.155 4.320 0.000 0.000 0.206 172 K C 1.179 177.755 176.600 -0.040 0.000 1.049 172 K CA 1.884 58.139 56.287 -0.052 0.000 0.933 172 K CB -0.320 32.144 32.500 -0.061 0.000 0.717 172 K HN 0.741 nan 8.250 nan 0.000 0.442 173 D N -0.397 119.981 120.400 -0.038 0.000 2.350 173 D HA -0.008 4.632 4.640 0.000 0.000 0.216 173 D C 1.060 177.346 176.300 -0.022 0.000 0.968 173 D CA 0.887 54.870 54.000 -0.029 0.000 0.894 173 D CB -0.041 40.742 40.800 -0.029 0.000 0.909 173 D HN 0.353 nan 8.370 nan 0.000 0.520 174 G N -0.739 108.048 108.800 -0.022 0.000 2.141 174 G HA2 -0.137 3.823 3.960 0.000 0.000 0.231 174 G HA3 -0.137 3.823 3.960 0.000 0.000 0.231 174 G C 0.475 175.371 174.900 -0.007 0.000 0.984 174 G CA -0.307 44.784 45.100 -0.016 0.000 0.660 174 G HN 0.749 nan 8.290 nan 0.000 0.525 175 G N -0.299 108.500 108.800 -0.001 0.000 2.400 175 G HA2 0.629 4.589 3.960 0.000 0.000 0.301 175 G HA3 0.629 4.589 3.960 0.000 0.000 0.301 175 G C 0.181 175.112 174.900 0.051 0.000 1.154 175 G CA -0.728 44.383 45.100 0.019 0.000 0.852 175 G HN 0.515 nan 8.290 nan 0.000 0.511 176 R N -0.130 120.421 120.500 0.084 0.000 2.500 176 R HA 0.354 4.694 4.340 0.000 0.000 0.275 176 R C -1.318 175.148 176.300 0.278 0.000 1.051 176 R CA -0.612 55.586 56.100 0.163 0.000 1.088 176 R CB 1.312 31.709 30.300 0.162 0.000 1.063 176 R HN 0.528 nan 8.270 nan 0.000 0.511 177 Y N 1.882 122.261 120.300 0.132 0.000 2.326 177 Y HA 0.301 4.852 4.550 0.000 0.000 0.329 177 Y C -0.559 175.430 175.900 0.150 0.000 0.973 177 Y CA -1.364 56.810 58.100 0.124 0.000 1.162 177 Y CB 0.887 39.383 38.460 0.060 0.000 1.147 177 Y HN 0.449 nan 8.280 nan 0.000 0.456 178 R N 4.366 124.832 120.500 -0.056 0.000 2.490 178 R HA 0.552 4.893 4.340 0.000 0.000 0.280 178 R C -1.377 174.678 176.300 -0.409 0.000 1.077 178 R CA 0.059 55.984 56.100 -0.292 0.000 1.065 178 R CB 0.494 30.687 30.300 -0.178 0.000 1.003 178 R HN 0.823 nan 8.270 nan 0.000 0.470 179 C N 3.801 122.864 119.300 -0.395 0.000 2.832 179 C HA 0.193 4.653 4.460 0.000 0.000 0.383 179 C C -1.076 173.719 174.990 -0.325 0.000 1.046 179 C CA -0.697 58.103 59.018 -0.362 0.000 1.242 179 C CB 1.550 29.064 27.740 -0.377 0.000 1.693 179 C HN 0.863 nan 8.230 nan 0.000 0.497 180 Q N 4.154 123.816 119.800 -0.230 0.000 2.322 180 Q HA 0.588 4.928 4.340 0.000 0.000 0.256 180 Q C -1.391 174.576 176.000 -0.054 0.000 0.960 180 Q CA 0.058 55.760 55.803 -0.168 0.000 0.934 180 Q CB 0.313 28.970 28.738 -0.135 0.000 1.200 180 Q HN 0.563 nan 8.270 nan 0.000 0.435 181 F N 3.050 122.759 119.950 -0.402 0.000 2.391 181 F HA 0.356 4.883 4.527 0.000 0.000 0.359 181 F C -0.195 175.372 175.800 -0.389 0.000 1.122 181 F CA -1.034 56.653 58.000 -0.522 0.000 1.120 181 F CB 1.188 39.835 39.000 -0.588 0.000 1.142 181 F HN 0.462 nan 8.300 nan 0.000 0.483 182 D N 2.782 123.038 120.400 -0.240 0.000 2.462 182 D HA 0.265 4.906 4.640 0.000 0.000 0.245 182 D C -0.334 175.805 176.300 -0.268 0.000 1.122 182 D CA -0.067 53.814 54.000 -0.199 0.000 0.864 182 D CB 1.795 42.508 40.800 -0.145 0.000 1.098 182 D HN 0.334 nan 8.370 nan 0.000 0.541 183 T N 0.354 114.734 114.554 -0.291 0.000 2.925 183 T HA 0.557 4.907 4.350 0.000 0.000 0.285 183 T C 0.163 174.635 174.700 -0.380 0.000 1.021 183 T CA -0.703 61.132 62.100 -0.442 0.000 1.042 183 T CB 2.080 70.479 68.868 -0.782 0.000 1.037 183 T HN -0.023 nan 8.240 nan 0.000 0.481 184 V N 2.466 122.161 119.914 -0.364 0.000 2.443 184 V HA 0.376 4.496 4.120 0.000 0.000 0.293 184 V C -1.452 174.580 176.094 -0.103 0.000 1.021 184 V CA -1.027 61.171 62.300 -0.171 0.000 0.848 184 V CB 0.559 32.359 31.823 -0.039 0.000 0.998 184 V HN 0.845 nan 8.190 nan 0.000 0.424 185 Y N 3.741 124.150 120.300 0.182 0.000 2.342 185 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 185 Y C 0.358 176.437 175.900 0.299 0.000 0.965 185 Y CA -0.504 57.798 58.100 0.338 0.000 1.159 185 Y CB 1.513 40.159 38.460 0.310 0.000 1.157 185 Y HN 0.563 nan 8.280 nan 0.000 0.486 186 K N 2.969 123.711 120.400 0.570 0.000 2.545 186 K HA 0.805 5.125 4.320 0.000 0.000 0.252 186 K C -0.979 175.899 176.600 0.463 0.000 0.948 186 K CA -0.671 55.889 56.287 0.454 0.000 0.827 186 K CB 1.192 33.852 32.500 0.267 0.000 1.128 186 K HN 0.727 nan 8.250 nan 0.000 0.429 187 A N 3.654 126.702 122.820 0.380 0.000 2.425 187 A HA 0.144 4.464 4.320 0.000 0.000 0.242 187 A C 0.467 178.128 177.584 0.129 0.000 1.077 187 A CA -0.120 52.017 52.037 0.166 0.000 0.781 187 A CB 0.375 19.246 19.000 -0.215 0.000 1.020 187 A HN 0.954 nan 8.150 nan 0.000 0.494 188 K N 0.244 120.707 120.400 0.105 0.000 2.288 188 K HA -0.004 4.316 4.320 0.000 0.000 0.201 188 K C 0.509 177.128 176.600 0.031 0.000 1.048 188 K CA 1.317 57.645 56.287 0.068 0.000 0.956 188 K CB -0.025 32.512 32.500 0.061 0.000 0.746 188 K HN 0.780 nan 8.250 nan 0.000 0.461 189 S N -0.611 115.089 115.700 0.001 0.000 2.634 189 S HA 0.347 4.817 4.470 0.000 0.000 0.296 189 S C -0.267 174.313 174.600 -0.032 0.000 1.104 189 S CA -1.228 56.965 58.200 -0.012 0.000 0.920 189 S CB 1.679 64.868 63.200 -0.017 0.000 1.111 189 S HN -0.002 nan 8.310 nan 0.000 0.493 190 V N 0.842 120.745 119.914 -0.019 0.000 2.509 190 V HA 0.323 4.443 4.120 0.000 0.000 0.297 190 V C -2.384 173.677 176.094 -0.054 0.000 1.014 190 V CA -0.899 61.388 62.300 -0.021 0.000 1.127 190 V CB -0.835 30.985 31.823 -0.005 0.000 0.925 190 V HN 0.801 nan 8.190 nan 0.000 0.480 191 P HA 0.327 nan 4.420 nan 0.000 0.267 191 P C 0.843 178.103 177.300 -0.066 0.000 1.205 191 P CA 0.640 63.666 63.100 -0.124 0.000 0.765 191 P CB 1.229 32.851 31.700 -0.130 0.000 0.828 192 S N 1.750 117.406 115.700 -0.073 0.000 2.368 192 S HA 0.172 4.642 4.470 0.000 0.000 0.224 192 S C 1.113 175.696 174.600 -0.029 0.000 1.029 192 S CA 1.635 59.810 58.200 -0.041 0.000 0.988 192 S CB -0.408 62.771 63.200 -0.036 0.000 0.838 192 S HN 0.749 nan 8.310 nan 0.000 0.462 193 K N 0.250 120.627 120.400 -0.038 0.000 2.480 193 K HA 0.848 5.169 4.320 0.000 0.000 0.258 193 K C -1.038 175.565 176.600 0.005 0.000 0.990 193 K CA -0.769 55.509 56.287 -0.016 0.000 0.857 193 K CB 1.009 33.498 32.500 -0.018 0.000 1.384 193 K HN 0.155 nan 8.250 nan 0.000 0.446 194 M N 2.213 121.831 119.600 0.032 0.000 2.535 194 M HA 0.537 5.017 4.480 0.000 0.000 0.314 194 M C -2.309 174.019 176.300 0.046 0.000 1.153 194 M CA -2.348 52.995 55.300 0.072 0.000 0.924 194 M CB 1.512 34.155 32.600 0.072 0.000 1.710 194 M HN 0.640 nan 8.290 nan 0.000 0.451 195 P HA 0.460 nan 4.420 nan 0.000 0.297 195 P C -1.014 176.332 177.300 0.076 0.000 1.307 195 P CA -0.458 62.672 63.100 0.051 0.000 0.773 195 P CB 0.956 32.711 31.700 0.091 0.000 1.265 196 E N -0.840 119.405 120.200 0.075 0.000 2.232 196 E HA 0.243 4.593 4.350 0.000 0.000 0.265 196 E C -0.475 176.216 176.600 0.151 0.000 1.001 196 E CA -0.823 55.612 56.400 0.059 0.000 0.870 196 E CB 0.658 30.325 29.700 -0.055 0.000 1.175 196 E HN 0.452 nan 8.360 nan 0.000 0.407 197 W N 4.866 126.179 121.300 0.022 0.000 2.257 197 W HA 0.094 4.754 4.660 0.000 0.000 0.337 197 W C -0.765 175.715 176.519 -0.066 0.000 1.321 197 W CA 0.023 57.325 57.345 -0.072 0.000 1.267 197 W CB 0.035 29.405 29.460 -0.150 0.000 1.187 197 W HN 0.624 nan 8.180 nan 0.000 0.565 198 H N 1.285 120.330 119.070 -0.043 0.000 2.928 198 H HA 0.584 5.140 4.556 0.000 0.000 0.285 198 H C -1.921 173.320 175.328 -0.146 0.000 1.438 198 H CA -1.242 54.599 56.048 -0.346 0.000 1.176 198 H CB 0.726 30.372 29.762 -0.193 0.000 1.864 198 H HN 0.425 nan 8.280 nan 0.000 0.567 199 F N -0.236 119.846 119.950 0.220 0.000 2.556 199 F HA 0.650 5.178 4.527 0.000 0.000 0.327 199 F C 0.105 175.977 175.800 0.119 0.000 1.059 199 F CA -0.975 57.126 58.000 0.169 0.000 0.953 199 F CB 2.141 41.269 39.000 0.215 0.000 1.227 199 F HN 0.244 nan 8.300 nan 0.000 0.478 200 I N 1.724 122.439 120.570 0.242 0.000 2.468 200 I HA 0.228 4.399 4.170 0.000 0.000 0.285 200 I C -0.944 175.057 176.117 -0.194 0.000 1.039 200 I CA -0.645 60.616 61.300 -0.066 0.000 1.074 200 I CB 1.791 39.647 38.000 -0.239 0.000 1.228 200 I HN 0.469 nan 8.210 nan 0.000 0.436 201 Q N 5.330 125.047 119.800 -0.139 0.000 2.257 201 Q HA 0.419 4.759 4.340 0.000 0.000 0.255 201 Q C -1.322 174.521 176.000 -0.262 0.000 0.920 201 Q CA -0.565 55.200 55.803 -0.064 0.000 0.927 201 Q CB 1.783 30.596 28.738 0.124 0.000 1.229 201 Q HN 0.544 nan 8.270 nan 0.000 0.433 202 H N 0.474 119.548 119.070 0.007 0.000 2.865 202 H HA 0.511 5.068 4.556 0.000 0.000 0.372 202 H C -0.981 174.359 175.328 0.021 0.000 1.173 202 H CA -1.023 55.023 56.048 -0.003 0.000 1.147 202 H CB 1.379 31.137 29.762 -0.006 0.000 1.805 202 H HN 0.229 nan 8.280 nan 0.000 0.553 203 K N 2.014 122.532 120.400 0.197 0.000 2.613 203 K HA 0.387 4.707 4.320 0.000 0.000 0.248 203 K C -1.758 174.947 176.600 0.175 0.000 0.959 203 K CA -0.791 55.596 56.287 0.167 0.000 0.855 203 K CB 1.472 34.065 32.500 0.155 0.000 1.143 203 K HN 0.598 nan 8.250 nan 0.000 0.437 204 L N 5.217 126.539 121.223 0.164 0.000 2.362 204 L HA 0.616 4.956 4.340 0.000 0.000 0.275 204 L C -1.923 175.064 176.870 0.196 0.000 0.998 204 L CA -0.417 54.522 54.840 0.165 0.000 0.820 204 L CB 1.393 43.528 42.059 0.126 0.000 1.270 204 L HN 0.559 nan 8.230 nan 0.000 0.415 205 L N 4.071 125.395 121.223 0.168 0.000 2.309 205 L HA 0.718 5.058 4.340 0.000 0.000 0.261 205 L C -0.554 176.408 176.870 0.153 0.000 1.021 205 L CA -0.844 54.089 54.840 0.155 0.000 0.823 205 L CB 2.058 44.187 42.059 0.118 0.000 1.366 205 L HN 0.675 nan 8.230 nan 0.000 0.423 206 R N 1.564 122.142 120.500 0.130 0.000 2.532 206 R HA 0.383 4.724 4.340 0.000 0.000 0.297 206 R C -1.420 174.935 176.300 0.092 0.000 0.984 206 R CA -0.477 55.703 56.100 0.133 0.000 0.884 206 R CB 1.972 32.334 30.300 0.103 0.000 1.182 206 R HN 0.788 nan 8.270 nan 0.000 0.442 207 E N 3.891 124.162 120.200 0.119 0.000 2.145 207 E HA 0.123 4.473 4.350 0.000 0.000 0.262 207 E C -1.201 175.471 176.600 0.120 0.000 0.883 207 E CA -0.738 55.715 56.400 0.088 0.000 0.748 207 E CB 1.202 30.945 29.700 0.072 0.000 1.140 207 E HN 0.513 nan 8.360 nan 0.000 0.417 208 D N 3.017 123.466 120.400 0.082 0.000 2.423 208 D HA 0.079 4.719 4.640 0.000 0.000 0.238 208 D C -0.109 176.246 176.300 0.092 0.000 1.142 208 D CA 0.325 54.385 54.000 0.101 0.000 0.884 208 D CB 0.709 41.525 40.800 0.027 0.000 1.199 208 D HN 0.420 nan 8.370 nan 0.000 0.438 209 R N 0.875 121.442 120.500 0.112 0.000 2.521 209 R HA 0.230 4.570 4.340 0.000 0.000 0.436 209 R C -0.772 175.562 176.300 0.057 0.000 0.917 209 R CA -0.308 55.832 56.100 0.067 0.000 1.080 209 R CB 0.444 30.775 30.300 0.052 0.000 1.530 209 R HN 0.266 nan 8.270 nan 0.000 0.596 210 S N -0.029 115.708 115.700 0.062 0.000 2.617 210 S HA 0.227 4.697 4.470 0.000 0.000 0.269 210 S C 0.224 174.838 174.600 0.023 0.000 1.292 210 S CA -0.576 57.653 58.200 0.047 0.000 1.010 210 S CB 1.205 64.432 63.200 0.046 0.000 0.944 210 S HN 0.217 nan 8.310 nan 0.000 0.536 211 D N 1.024 121.434 120.400 0.017 0.000 2.970 211 D HA 0.470 5.111 4.640 0.000 0.000 0.236 211 D C 0.729 177.032 176.300 0.005 0.000 1.415 211 D CA 0.016 54.022 54.000 0.010 0.000 1.279 211 D CB 0.061 40.867 40.800 0.009 0.000 0.932 211 D HN 0.592 nan 8.370 nan 0.000 0.216 212 A N -1.109 121.715 122.820 0.006 0.000 2.691 212 A HA 0.361 4.681 4.320 0.000 0.000 0.185 212 A C 1.276 178.864 177.584 0.006 0.000 1.435 212 A CA 0.681 52.719 52.037 0.003 0.000 1.075 212 A CB -0.190 18.810 19.000 0.001 0.000 1.297 212 A HN 0.269 nan 8.150 nan 0.000 0.502 213 K N -0.175 120.231 120.400 0.009 0.000 2.365 213 K HA 0.429 4.749 4.320 0.000 0.000 0.195 213 K C 0.318 176.927 176.600 0.016 0.000 1.079 213 K CA 0.971 57.265 56.287 0.012 0.000 0.979 213 K CB 0.127 32.633 32.500 0.011 0.000 0.929 213 K HN 0.377 nan 8.250 nan 0.000 0.523 214 N N -0.183 118.527 118.700 0.017 0.000 2.484 214 N HA 0.141 4.881 4.740 0.000 0.000 0.269 214 N C -1.868 173.660 175.510 0.031 0.000 1.237 214 N CA -0.455 52.608 53.050 0.023 0.000 0.838 214 N CB 2.130 40.627 38.487 0.017 0.000 1.593 214 N HN 0.353 nan 8.380 nan 0.000 0.485 215 Q N 2.158 121.987 119.800 0.049 0.000 2.360 215 Q HA 0.301 4.641 4.340 0.000 0.000 0.254 215 Q C -1.145 174.937 176.000 0.137 0.000 0.975 215 Q CA -0.129 55.729 55.803 0.090 0.000 0.912 215 Q CB 0.471 29.264 28.738 0.091 0.000 1.212 215 Q HN 0.395 nan 8.270 nan 0.000 0.452 216 K N 3.671 124.161 120.400 0.150 0.000 2.477 216 K HA 0.642 4.963 4.320 0.000 0.000 0.255 216 K C -1.379 175.374 176.600 0.254 0.000 0.952 216 K CA -0.895 55.441 56.287 0.082 0.000 0.826 216 K CB 1.698 34.176 32.500 -0.036 0.000 1.331 216 K HN 0.589 nan 8.250 nan 0.000 0.437 217 W N 0.284 121.551 121.300 -0.055 0.000 3.213 217 W HA 0.410 5.070 4.660 0.000 0.000 0.318 217 W C -1.581 174.909 176.519 -0.047 0.000 1.248 217 W CA -0.920 56.392 57.345 -0.053 0.000 1.187 217 W CB 1.087 30.507 29.460 -0.067 0.000 1.403 217 W HN 0.642 nan 8.180 nan 0.000 0.556 218 Q N 2.622 122.505 119.800 0.138 0.000 2.312 218 Q HA 0.713 5.054 4.340 0.000 0.000 0.263 218 Q C -1.717 174.354 176.000 0.119 0.000 0.995 218 Q CA -0.601 55.222 55.803 0.033 0.000 0.853 218 Q CB 1.729 30.486 28.738 0.032 0.000 1.300 218 Q HN 0.753 nan 8.270 nan 0.000 0.448 219 L N 2.408 123.652 121.223 0.036 0.000 2.342 219 L HA 0.698 5.038 4.340 0.000 0.000 0.271 219 L C -0.417 176.469 176.870 0.028 0.000 1.008 219 L CA -0.809 54.074 54.840 0.073 0.000 0.818 219 L CB 2.536 44.638 42.059 0.071 0.000 1.296 219 L HN 0.690 nan 8.230 nan 0.000 0.427 220 T N 1.564 116.157 114.554 0.064 0.000 2.952 220 T HA 0.405 4.755 4.350 0.000 0.000 0.305 220 T C -1.423 173.333 174.700 0.093 0.000 1.064 220 T CA -0.507 61.631 62.100 0.063 0.000 1.008 220 T CB 2.105 71.019 68.868 0.077 0.000 1.078 220 T HN 0.538 nan 8.240 nan 0.000 0.459 221 E N 1.755 122.014 120.200 0.098 0.000 2.321 221 E HA 0.308 4.659 4.350 0.000 0.000 0.278 221 E C -1.949 174.787 176.600 0.226 0.000 0.902 221 E CA -0.626 55.862 56.400 0.147 0.000 0.758 221 E CB 1.722 31.490 29.700 0.113 0.000 1.213 221 E HN 0.613 nan 8.360 nan 0.000 0.426 222 H N 1.526 120.667 119.070 0.118 0.000 2.658 222 H HA 0.713 5.269 4.556 0.000 0.000 0.337 222 H C -1.803 173.589 175.328 0.106 0.000 1.009 222 H CA -0.360 55.757 56.048 0.115 0.000 1.231 222 H CB 1.351 31.176 29.762 0.105 0.000 1.508 222 H HN 0.520 nan 8.280 nan 0.000 0.517 223 A N 5.409 128.222 122.820 -0.011 0.000 2.422 223 A HA 0.690 5.010 4.320 0.000 0.000 0.302 223 A C -1.425 175.993 177.584 -0.276 0.000 1.041 223 A CA -0.611 51.307 52.037 -0.198 0.000 0.708 223 A CB 0.826 19.749 19.000 -0.129 0.000 1.257 223 A HN 0.568 nan 8.150 nan 0.000 0.414 224 I N 1.430 121.778 120.570 -0.370 0.000 2.498 224 I HA 0.590 4.760 4.170 0.000 0.000 0.290 224 I C 0.568 176.251 176.117 -0.723 0.000 1.032 224 I CA -0.284 60.702 61.300 -0.523 0.000 1.073 224 I CB 2.165 39.821 38.000 -0.575 0.000 1.251 224 I HN 0.781 nan 8.210 nan 0.000 0.426 225 A N 5.819 128.132 122.820 -0.845 0.000 2.322 225 A HA 0.867 5.187 4.320 0.000 0.000 0.269 225 A C -0.910 176.154 177.584 -0.866 0.000 1.094 225 A CA 0.216 51.777 52.037 -0.794 0.000 0.807 225 A CB 0.254 18.457 19.000 -1.327 0.000 1.047 225 A HN 0.569 nan 8.150 nan 0.000 0.487 226 F N 0.289 120.195 119.950 -0.073 0.000 2.713 226 F HA 0.596 5.123 4.527 0.000 0.000 0.311 226 F C -2.497 173.343 175.800 0.067 0.000 1.141 226 F CA -1.356 56.646 58.000 0.004 0.000 0.939 226 F CB 2.612 41.645 39.000 0.055 0.000 1.325 226 F HN 0.357 nan 8.300 nan 0.000 0.453 227 P HA 0.306 nan 4.420 nan 0.000 0.295 227 P C -1.264 176.138 177.300 0.170 0.000 1.303 227 P CA -0.854 62.284 63.100 0.064 0.000 0.907 227 P CB 1.730 33.414 31.700 -0.028 0.000 1.322 228 S N -0.663 115.048 115.700 0.017 0.000 2.533 228 S HA 0.479 4.949 4.470 0.000 0.000 0.282 228 S C 0.349 175.015 174.600 0.111 0.000 1.304 228 S CA -0.350 57.968 58.200 0.196 0.000 1.063 228 S CB -0.595 62.713 63.200 0.179 0.000 0.881 228 S HN 0.503 nan 8.310 nan 0.000 0.493 229 A N 0.000 122.882 122.820 0.103 0.000 2.254 229 A HA 0.000 4.320 4.320 0.000 0.000 0.244 229 A CA 0.000 52.060 52.037 0.039 0.000 0.836 229 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486