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 2wiq_1_B DATA FIRST_RESID 2 DATA SEQUENCE EGGPALFQSD MTFKIFIDGE VNGQKFTIVA DGSSKFPHGD FNVHAVCETG DATA SEQUENCE KLPMSWKPIC HLIXXXEPFF ARYPDGISHF AQECFPEGLS IDRTVRFEND DATA SEQUENCE GTMTSHHTYE LDDTCVVSRI TVNCDGFQPD GPIMRDQLVD ILPNETHMFP DATA SEQUENCE HGPNAVRQLA FIGFTTADGG LMMGHFDSKM TFNGSRAIEI PGPHFVTIIT DATA SEQUENCE KQMRDTSDKR DHVCQREVAY AHSVPRITSA I 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.592 176.600 -0.014 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 2 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 3 G N 0.569 109.370 108.800 0.001 0.000 4.144 3 G HA2 0.332 4.291 3.960 -0.001 0.000 0.297 3 G HA3 0.332 4.291 3.960 -0.001 0.000 0.297 3 G C 0.790 175.717 174.900 0.045 0.000 1.090 3 G CA 0.344 45.455 45.100 0.019 0.000 0.870 3 G HN 0.190 nan 8.290 nan 0.000 0.532 4 G N 1.842 110.675 108.800 0.055 0.000 2.404 4 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.214 4 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.214 4 G C -0.006 175.022 174.900 0.213 0.000 1.189 4 G CA 0.835 46.023 45.100 0.146 0.000 0.789 4 G HN 0.313 nan 8.290 nan 0.000 0.533 5 P HA -0.106 nan 4.420 nan 0.000 0.216 5 P C 2.185 179.590 177.300 0.175 0.000 1.150 5 P CA 2.041 65.220 63.100 0.131 0.000 0.843 5 P CB -0.146 31.592 31.700 0.063 0.000 0.787 6 A N -0.537 122.342 122.820 0.098 0.000 1.908 6 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 6 A C 2.191 179.791 177.584 0.027 0.000 1.181 6 A CA 1.773 53.839 52.037 0.049 0.000 0.627 6 A CB -1.742 17.268 19.000 0.016 0.000 0.818 6 A HN 0.226 nan 8.150 nan 0.000 0.445 7 L N -1.622 119.612 121.223 0.018 0.000 2.042 7 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 7 L C 1.927 178.692 176.870 -0.174 0.000 1.076 7 L CA 1.881 56.653 54.840 -0.115 0.000 0.749 7 L CB -0.446 41.487 42.059 -0.209 0.000 0.893 7 L HN 0.325 nan 8.230 nan 0.000 0.432 8 F N -0.292 119.661 119.950 0.005 0.000 2.771 8 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 8 F C 2.229 178.226 175.800 0.329 0.000 1.177 8 F CA 0.522 58.607 58.000 0.142 0.000 1.450 8 F CB -0.475 38.568 39.000 0.072 0.000 1.114 8 F HN 0.249 nan 8.300 nan 0.000 0.587 9 Q N -0.480 119.427 119.800 0.178 0.000 2.369 9 Q HA -0.022 4.317 4.340 -0.001 0.000 0.206 9 Q C 0.801 176.709 176.000 -0.153 0.000 0.963 9 Q CA 0.322 56.022 55.803 -0.172 0.000 0.894 9 Q CB 0.026 28.566 28.738 -0.331 0.000 0.965 9 Q HN 0.228 nan 8.270 nan 0.000 0.475 10 S N 1.276 116.978 115.700 0.004 0.000 2.603 10 S HA 0.086 4.555 4.470 -0.001 0.000 0.268 10 S C -0.291 174.398 174.600 0.149 0.000 1.317 10 S CA -0.707 57.506 58.200 0.021 0.000 1.012 10 S CB 0.683 63.863 63.200 -0.034 0.000 0.926 10 S HN 0.105 nan 8.310 nan 0.000 0.539 11 D N 1.794 122.250 120.400 0.094 0.000 2.389 11 D HA 0.339 4.978 4.640 -0.001 0.000 0.247 11 D C 0.067 176.429 176.300 0.103 0.000 1.128 11 D CA 0.520 54.588 54.000 0.112 0.000 0.884 11 D CB 0.373 41.206 40.800 0.055 0.000 1.194 11 D HN 0.344 nan 8.370 nan 0.000 0.441 12 M N 0.465 120.141 119.600 0.128 0.000 2.691 12 M HA 0.437 4.916 4.480 -0.001 0.000 0.293 12 M C 0.073 176.454 176.300 0.135 0.000 1.259 12 M CA -0.858 54.513 55.300 0.119 0.000 0.827 12 M CB 2.346 35.070 32.600 0.207 0.000 1.753 12 M HN 0.317 nan 8.290 nan 0.000 0.465 13 T N -1.037 113.637 114.554 0.200 0.000 2.907 13 T HA 0.908 5.257 4.350 -0.001 0.000 0.290 13 T C -0.965 173.989 174.700 0.422 0.000 1.066 13 T CA -0.713 61.511 62.100 0.206 0.000 1.012 13 T CB 1.967 70.874 68.868 0.064 0.000 1.184 13 T HN 0.636 nan 8.240 nan 0.000 0.522 14 F N -1.599 118.495 119.950 0.239 0.000 2.668 14 F HA 0.905 5.431 4.527 -0.001 0.000 0.309 14 F C -1.111 174.806 175.800 0.194 0.000 1.117 14 F CA -1.269 56.903 58.000 0.286 0.000 0.951 14 F CB 1.864 41.155 39.000 0.486 0.000 1.323 14 F HN 0.854 nan 8.300 nan 0.000 0.451 15 K N 2.307 122.887 120.400 0.299 0.000 2.501 15 K HA 0.797 5.116 4.320 -0.001 0.000 0.252 15 K C -2.095 174.552 176.600 0.077 0.000 0.934 15 K CA -0.513 55.806 56.287 0.053 0.000 0.797 15 K CB 2.231 34.725 32.500 -0.011 0.000 1.270 15 K HN 0.810 nan 8.250 nan 0.000 0.431 16 I N 3.999 124.492 120.570 -0.129 0.000 2.499 16 I HA 0.403 4.572 4.170 -0.001 0.000 0.288 16 I C -1.259 174.667 176.117 -0.318 0.000 1.048 16 I CA -0.686 60.597 61.300 -0.029 0.000 1.062 16 I CB 1.480 39.585 38.000 0.175 0.000 1.238 16 I HN 0.453 nan 8.210 nan 0.000 0.426 17 F N 6.592 126.590 119.950 0.079 0.000 2.427 17 F HA 0.564 5.090 4.527 -0.002 0.000 0.348 17 F C -0.098 175.707 175.800 0.009 0.000 1.125 17 F CA -0.485 57.542 58.000 0.046 0.000 0.989 17 F CB 1.274 40.290 39.000 0.026 0.000 1.165 17 F HN 0.157 nan 8.300 nan 0.000 0.442 18 I N 2.922 123.577 120.570 0.143 0.000 2.362 18 I HA 0.222 4.391 4.170 -0.001 0.000 0.289 18 I C -0.778 175.335 176.117 -0.006 0.000 0.994 18 I CA -0.537 60.794 61.300 0.052 0.000 1.158 18 I CB 1.425 39.468 38.000 0.072 0.000 1.315 18 I HN 0.420 nan 8.210 nan 0.000 0.451 19 D N 5.856 126.207 120.400 -0.082 0.000 2.373 19 D HA 0.556 5.195 4.640 -0.001 0.000 0.227 19 D C -0.158 175.925 176.300 -0.362 0.000 1.091 19 D CA -0.100 53.795 54.000 -0.174 0.000 0.840 19 D CB 1.203 41.942 40.800 -0.101 0.000 1.060 19 D HN 0.635 nan 8.370 nan 0.000 0.502 20 G N 2.525 110.875 108.800 -0.749 0.000 2.569 20 G HA2 0.650 4.609 3.960 -0.001 0.000 0.300 20 G HA3 0.650 4.609 3.960 -0.001 0.000 0.300 20 G C -1.218 173.036 174.900 -1.077 0.000 1.269 20 G CA -0.927 43.418 45.100 -1.259 0.000 0.959 20 G HN 0.486 nan 8.290 nan 0.000 0.478 21 E N -1.408 118.433 120.200 -0.598 0.000 2.331 21 E HA 0.570 4.919 4.350 -0.001 0.000 0.275 21 E C -1.695 174.953 176.600 0.080 0.000 0.895 21 E CA -1.078 55.205 56.400 -0.197 0.000 0.753 21 E CB 2.208 31.845 29.700 -0.104 0.000 1.216 21 E HN 0.646 nan 8.360 nan 0.000 0.434 22 V N 3.316 123.336 119.914 0.176 0.000 2.444 22 V HA 0.392 4.511 4.120 -0.001 0.000 0.294 22 V C -0.616 175.515 176.094 0.061 0.000 1.022 22 V CA -0.565 61.780 62.300 0.075 0.000 0.850 22 V CB 0.842 32.613 31.823 -0.086 0.000 0.992 22 V HN 0.785 nan 8.190 nan 0.000 0.426 23 N N 4.977 123.737 118.700 0.100 0.000 2.696 23 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 23 N C 1.060 176.604 175.510 0.056 0.000 1.090 23 N CA 1.945 55.050 53.050 0.092 0.000 0.716 23 N CB -1.260 37.280 38.487 0.089 0.000 1.020 23 N HN 1.716 nan 8.380 nan 0.000 0.548 24 G N -1.608 107.221 108.800 0.048 0.000 2.195 24 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.246 24 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.246 24 G C -0.156 174.757 174.900 0.020 0.000 0.984 24 G CA 0.348 45.464 45.100 0.027 0.000 0.633 24 G HN 0.522 nan 8.290 nan 0.000 0.525 25 Q N 0.957 120.777 119.800 0.034 0.000 2.322 25 Q HA 0.473 4.812 4.340 -0.001 0.000 0.256 25 Q C 0.129 176.167 176.000 0.064 0.000 0.960 25 Q CA -0.215 55.613 55.803 0.041 0.000 0.934 25 Q CB 1.039 29.801 28.738 0.041 0.000 1.200 25 Q HN 0.343 nan 8.270 nan 0.000 0.435 26 K N 2.756 123.170 120.400 0.023 0.000 2.270 26 K HA 0.325 4.644 4.320 -0.001 0.000 0.276 26 K C -0.551 176.085 176.600 0.060 0.000 1.023 26 K CA -0.014 56.253 56.287 -0.033 0.000 0.955 26 K CB 0.457 32.925 32.500 -0.054 0.000 0.975 26 K HN 0.417 nan 8.250 nan 0.000 0.471 27 F N -1.839 118.069 119.950 -0.069 0.000 2.626 27 F HA 0.558 5.084 4.527 -0.002 0.000 0.311 27 F C -0.874 174.891 175.800 -0.059 0.000 1.088 27 F CA -0.914 57.036 58.000 -0.083 0.000 0.949 27 F CB 1.673 40.586 39.000 -0.145 0.000 1.322 27 F HN 0.187 nan 8.300 nan 0.000 0.461 28 T N 3.325 117.989 114.554 0.184 0.000 2.881 28 T HA 0.669 5.018 4.350 -0.001 0.000 0.290 28 T C -0.880 173.932 174.700 0.187 0.000 1.000 28 T CA -0.404 61.766 62.100 0.116 0.000 0.978 28 T CB 1.520 70.436 68.868 0.080 0.000 0.997 28 T HN 0.615 nan 8.240 nan 0.000 0.443 29 I N 2.632 123.313 120.570 0.184 0.000 2.465 29 I HA 0.530 4.699 4.170 -0.001 0.000 0.291 29 I C -0.697 175.495 176.117 0.125 0.000 1.014 29 I CA -1.077 60.332 61.300 0.180 0.000 1.093 29 I CB 2.055 40.178 38.000 0.205 0.000 1.267 29 I HN 0.277 nan 8.210 nan 0.000 0.431 30 V N 5.252 125.214 119.914 0.080 0.000 2.459 30 V HA 0.833 4.952 4.120 -0.001 0.000 0.295 30 V C 0.043 176.095 176.094 -0.070 0.000 1.029 30 V CA -0.412 61.857 62.300 -0.051 0.000 0.874 30 V CB 1.520 33.304 31.823 -0.065 0.000 0.985 30 V HN 0.835 nan 8.190 nan 0.000 0.438 31 A N 4.086 126.839 122.820 -0.112 0.000 2.454 31 A HA 0.955 5.274 4.320 -0.001 0.000 0.302 31 A C -1.158 176.380 177.584 -0.077 0.000 1.079 31 A CA -0.549 51.467 52.037 -0.034 0.000 0.731 31 A CB 1.796 20.876 19.000 0.132 0.000 1.299 31 A HN 0.915 nan 8.150 nan 0.000 0.413 32 D N -0.190 120.157 120.400 -0.088 0.000 2.623 32 D HA 0.648 5.287 4.640 -0.001 0.000 0.241 32 D C -0.292 175.689 176.300 -0.532 0.000 1.241 32 D CA 0.150 53.979 54.000 -0.285 0.000 0.788 32 D CB 1.573 42.267 40.800 -0.178 0.000 1.413 32 D HN 1.326 nan 8.370 nan 0.000 0.429 33 G N -0.405 107.714 108.800 -1.135 0.000 2.428 33 G HA2 0.488 4.447 3.960 -0.001 0.000 0.304 33 G HA3 0.488 4.447 3.960 -0.001 0.000 0.304 33 G C -1.700 172.844 174.900 -0.594 0.000 1.303 33 G CA -0.582 44.028 45.100 -0.818 0.000 0.825 33 G HN 0.489 nan 8.290 nan 0.000 0.484 34 S N -1.088 114.593 115.700 -0.033 0.000 2.568 34 S HA 0.838 5.307 4.470 -0.001 0.000 0.293 34 S C -0.768 173.962 174.600 0.217 0.000 1.089 34 S CA -0.425 57.836 58.200 0.101 0.000 0.945 34 S CB 1.737 64.968 63.200 0.051 0.000 1.077 34 S HN 1.165 nan 8.310 nan 0.000 0.485 35 S N 1.746 117.443 115.700 -0.004 0.000 2.720 35 S HA 0.402 4.871 4.470 -0.001 0.000 0.278 35 S C -1.409 173.189 174.600 -0.004 0.000 1.172 35 S CA -0.764 57.357 58.200 -0.132 0.000 1.019 35 S CB 0.315 63.002 63.200 -0.856 0.000 1.049 35 S HN 0.564 nan 8.310 nan 0.000 0.483 36 K N 2.936 123.335 120.400 -0.001 0.000 2.249 36 K HA 0.280 4.599 4.320 -0.001 0.000 0.280 36 K C -0.129 176.263 176.600 -0.346 0.000 1.033 36 K CA -0.463 55.788 56.287 -0.060 0.000 0.946 36 K CB 0.528 33.019 32.500 -0.015 0.000 1.005 36 K HN 0.611 nan 8.250 nan 0.000 0.469 37 F N 5.352 124.971 119.950 -0.551 0.000 2.629 37 F HA -0.018 4.509 4.527 -0.001 0.000 0.377 37 F C -1.151 174.471 175.800 -0.297 0.000 1.101 37 F CA -1.151 56.474 58.000 -0.625 0.000 1.301 37 F CB 0.664 39.515 39.000 -0.248 0.000 1.062 37 F HN 0.509 nan 8.300 nan 0.000 0.583 38 P HA 0.091 nan 4.420 nan 0.000 0.257 38 P C -0.640 176.338 177.300 -0.537 0.000 1.325 38 P CA 0.476 62.730 63.100 -1.411 0.000 0.850 38 P CB -0.323 30.758 31.700 -1.032 0.000 1.324 39 H N -1.217 117.767 119.070 -0.142 0.000 1.452 39 H HA -0.123 4.432 4.556 -0.002 0.000 0.090 39 H C 1.336 176.711 175.328 0.078 0.000 1.290 39 H CA 0.774 56.817 56.048 -0.008 0.000 1.901 39 H CB -1.900 27.914 29.762 0.086 0.000 2.257 39 H HN 0.232 nan 8.280 nan 0.000 0.961 40 G N 0.014 109.024 108.800 0.350 0.000 2.184 40 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.264 40 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.264 40 G C -0.318 174.775 174.900 0.322 0.000 0.975 40 G CA 1.019 46.313 45.100 0.325 0.000 0.642 40 G HN 0.956 nan 8.290 nan 0.000 0.536 41 D N -0.604 120.014 120.400 0.364 0.000 2.333 41 D HA 0.530 5.169 4.640 -0.001 0.000 0.225 41 D C -0.356 176.144 176.300 0.333 0.000 1.345 41 D CA -0.322 53.833 54.000 0.259 0.000 0.971 41 D CB 0.115 40.995 40.800 0.133 0.000 1.451 41 D HN 0.669 nan 8.370 nan 0.000 0.561 42 F N 0.726 120.735 119.950 0.099 0.000 2.686 42 F HA 0.649 5.175 4.527 -0.002 0.000 0.311 42 F C -1.171 174.727 175.800 0.163 0.000 1.128 42 F CA -1.036 57.039 58.000 0.125 0.000 0.946 42 F CB 1.086 40.164 39.000 0.130 0.000 1.336 42 F HN -0.096 nan 8.300 nan 0.000 0.457 43 N N 0.674 119.504 118.700 0.217 0.000 2.404 43 N HA 0.678 5.417 4.740 -0.001 0.000 0.297 43 N C -1.646 174.071 175.510 0.344 0.000 1.163 43 N CA -0.741 52.387 53.050 0.129 0.000 0.864 43 N CB 2.467 41.018 38.487 0.107 0.000 1.247 43 N HN 0.707 nan 8.380 nan 0.000 0.510 44 V N 0.688 120.760 119.914 0.264 0.000 2.709 44 V HA 0.346 4.466 4.120 -0.001 0.000 0.308 44 V C -1.422 174.809 176.094 0.228 0.000 1.062 44 V CA -0.637 61.877 62.300 0.357 0.000 0.901 44 V CB 1.662 33.801 31.823 0.525 0.000 1.003 44 V HN 0.851 nan 8.190 nan 0.000 0.425 45 H N 5.512 124.625 119.070 0.072 0.000 2.556 45 H HA 0.819 5.374 4.556 -0.001 0.000 0.310 45 H C -0.250 175.107 175.328 0.049 0.000 1.057 45 H CA 0.371 56.441 56.048 0.037 0.000 1.264 45 H CB 1.294 31.053 29.762 -0.005 0.000 1.404 45 H HN 0.980 nan 8.280 nan 0.000 0.462 46 A N 4.975 127.674 122.820 -0.202 0.000 2.342 46 A HA 0.661 4.980 4.320 -0.001 0.000 0.323 46 A C -1.228 176.251 177.584 -0.174 0.000 1.125 46 A CA -0.671 51.290 52.037 -0.127 0.000 0.785 46 A CB 1.180 20.237 19.000 0.095 0.000 1.221 46 A HN 0.522 nan 8.150 nan 0.000 0.463 47 V N 1.420 121.331 119.914 -0.005 0.000 2.588 47 V HA 0.314 4.433 4.120 -0.001 0.000 0.304 47 V C -0.139 176.144 176.094 0.315 0.000 1.042 47 V CA -0.759 61.608 62.300 0.112 0.000 0.877 47 V CB 1.529 33.327 31.823 -0.043 0.000 0.996 47 V HN 1.055 nan 8.190 nan 0.000 0.425 48 C N 4.134 123.698 119.300 0.439 0.000 2.442 48 C HA 0.256 4.715 4.460 -0.001 0.000 0.362 48 C C 1.644 176.734 174.990 0.167 0.000 1.242 48 C CA -0.104 59.072 59.018 0.263 0.000 1.741 48 C CB -0.672 27.174 27.740 0.176 0.000 2.378 48 C HN 1.110 nan 8.230 nan 0.000 0.549 49 E N 2.224 122.505 120.200 0.135 0.000 2.418 49 E HA -0.092 4.258 4.350 -0.001 0.000 0.197 49 E C 1.289 177.941 176.600 0.086 0.000 1.026 49 E CA 1.160 57.622 56.400 0.104 0.000 0.862 49 E CB 0.330 30.091 29.700 0.103 0.000 0.799 49 E HN 0.919 nan 8.360 nan 0.000 0.518 50 T N -2.747 111.859 114.554 0.087 0.000 3.251 50 T HA 0.496 4.845 4.350 -0.001 0.000 0.259 50 T C 0.971 175.704 174.700 0.055 0.000 0.998 50 T CA 0.020 62.161 62.100 0.068 0.000 0.905 50 T CB 0.803 69.719 68.868 0.079 0.000 1.067 50 T HN 0.273 nan 8.240 nan 0.000 0.569 51 G N 1.695 110.533 108.800 0.064 0.000 5.064 51 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.277 51 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.277 51 G C -0.262 174.677 174.900 0.065 0.000 1.580 51 G CA -0.038 45.096 45.100 0.057 0.000 1.109 51 G HN 0.806 nan 8.290 nan 0.000 0.695 52 K N 0.625 121.044 120.400 0.033 0.000 2.471 52 K HA 0.648 4.967 4.320 -0.001 0.000 0.252 52 K C -0.396 176.159 176.600 -0.074 0.000 0.938 52 K CA -0.908 55.388 56.287 0.015 0.000 0.796 52 K CB 1.490 33.994 32.500 0.007 0.000 1.161 52 K HN 0.398 nan 8.250 nan 0.000 0.425 53 L N 6.529 127.653 121.223 -0.165 0.000 2.455 53 L HA 0.169 4.508 4.340 -0.001 0.000 0.272 53 L C -1.448 175.199 176.870 -0.373 0.000 1.174 53 L CA -1.230 53.339 54.840 -0.451 0.000 0.869 53 L CB 1.131 42.633 42.059 -0.928 0.000 1.130 53 L HN 0.681 nan 8.230 nan 0.000 0.474 54 P HA 0.005 nan 4.420 nan 0.000 0.245 54 P C -0.392 176.726 177.300 -0.302 0.000 1.212 54 P CA 0.650 63.596 63.100 -0.256 0.000 0.774 54 P CB 0.153 31.745 31.700 -0.179 0.000 0.999 55 M N -4.454 114.885 119.600 -0.434 0.000 2.755 55 M HA 0.505 4.984 4.480 -0.001 0.000 0.273 55 M C -0.284 175.775 176.300 -0.402 0.000 1.278 55 M CA -1.199 53.858 55.300 -0.405 0.000 0.819 55 M CB 1.536 33.819 32.600 -0.529 0.000 1.694 55 M HN -0.441 nan 8.290 nan 0.000 0.460 56 S N -0.481 115.029 115.700 -0.317 0.000 2.558 56 S HA 0.036 4.505 4.470 -0.001 0.000 0.293 56 S C -0.002 174.452 174.600 -0.244 0.000 1.292 56 S CA 0.148 58.213 58.200 -0.224 0.000 1.063 56 S CB 0.126 63.194 63.200 -0.220 0.000 0.831 56 S HN 0.699 nan 8.310 nan 0.000 0.499 57 W N 3.472 124.663 121.300 -0.182 0.000 2.595 57 W HA 0.077 4.736 4.660 -0.002 0.000 0.257 57 W C 2.047 178.500 176.519 -0.109 0.000 1.267 57 W CA 0.078 57.333 57.345 -0.151 0.000 1.300 57 W CB -0.021 29.375 29.460 -0.107 0.000 1.120 57 W HN 0.658 nan 8.180 nan 0.000 0.618 58 K N 0.181 120.622 120.400 0.068 0.000 2.002 58 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 58 K C -0.699 175.918 176.600 0.028 0.000 1.048 58 K CA 1.549 57.869 56.287 0.056 0.000 0.930 58 K CB -1.817 30.641 32.500 -0.069 0.000 0.714 58 K HN -0.031 nan 8.250 nan 0.000 0.438 59 P HA -0.065 nan 4.420 nan 0.000 0.234 59 P C 0.385 177.810 177.300 0.208 0.000 1.167 59 P CA 0.774 63.894 63.100 0.032 0.000 0.763 59 P CB 0.115 31.707 31.700 -0.180 0.000 0.835 60 I N -0.612 120.003 120.570 0.075 0.000 3.251 60 I HA -0.112 4.057 4.170 -0.001 0.000 0.277 60 I C 2.200 178.382 176.117 0.109 0.000 1.268 60 I CA 0.564 61.885 61.300 0.034 0.000 1.449 60 I CB -1.692 36.324 38.000 0.026 0.000 1.083 60 I HN 0.178 nan 8.210 nan 0.000 0.464 61 C N 1.540 120.985 119.300 0.242 0.000 2.403 61 C HA -0.202 4.257 4.460 -0.001 0.000 0.277 61 C C 2.773 177.919 174.990 0.259 0.000 1.248 61 C CA 1.256 60.435 59.018 0.269 0.000 1.762 61 C CB -1.914 26.027 27.740 0.335 0.000 2.014 61 C HN 0.635 nan 8.230 nan 0.000 0.486 62 H N -0.160 119.105 119.070 0.325 0.000 2.548 62 H HA 0.124 4.680 4.556 -0.001 0.000 0.268 62 H C 1.638 177.191 175.328 0.376 0.000 0.975 62 H CA 0.661 56.917 56.048 0.346 0.000 1.195 62 H CB -0.395 29.656 29.762 0.481 0.000 1.397 62 H HN 0.386 nan 8.280 nan 0.000 0.572 63 L N 1.747 122.928 121.223 -0.070 0.000 2.202 63 L HA 0.167 4.507 4.340 -0.001 0.000 0.205 63 L C 1.566 178.554 176.870 0.198 0.000 1.083 63 L CA 0.544 55.430 54.840 0.076 0.000 0.790 63 L CB -0.432 41.591 42.059 -0.060 0.000 0.942 63 L HN 0.350 nan 8.230 nan 0.000 0.452 69 P HA -0.143 nan 4.420 nan 0.000 0.219 69 P C 1.368 178.402 177.300 -0.443 0.000 1.146 69 P CA 1.014 63.820 63.100 -0.490 0.000 0.808 69 P CB -0.324 31.231 31.700 -0.242 0.000 0.779 70 F N -3.307 116.390 119.950 -0.420 0.000 2.546 70 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 70 F C 1.461 176.844 175.800 -0.694 0.000 1.120 70 F CA 0.326 57.855 58.000 -0.784 0.000 1.456 70 F CB -1.678 36.635 39.000 -1.145 0.000 1.088 70 F HN -0.258 nan 8.300 nan 0.000 0.572 71 F N 1.364 121.041 119.950 -0.454 0.000 2.727 71 F HA 0.491 5.017 4.527 -0.002 0.000 0.302 71 F C 1.545 177.327 175.800 -0.030 0.000 1.097 71 F CA -1.247 56.527 58.000 -0.378 0.000 1.330 71 F CB -1.172 37.286 39.000 -0.904 0.000 1.084 71 F HN -0.011 nan 8.300 nan 0.000 0.578 72 A N 1.128 124.096 122.820 0.245 0.000 2.483 72 A HA 0.279 4.598 4.320 -0.001 0.000 0.238 72 A C 0.694 178.533 177.584 0.425 0.000 1.070 72 A CA -0.364 51.867 52.037 0.324 0.000 0.770 72 A CB 0.008 19.165 19.000 0.263 0.000 1.008 72 A HN 0.377 nan 8.150 nan 0.000 0.497 73 R N 1.614 122.315 120.500 0.335 0.000 2.202 73 R HA 0.435 4.774 4.340 -0.001 0.000 0.334 73 R C -1.817 174.630 176.300 0.246 0.000 1.036 73 R CA -0.045 56.233 56.100 0.296 0.000 0.878 73 R CB 0.173 30.581 30.300 0.180 0.000 1.067 73 R HN 0.612 nan 8.270 nan 0.000 0.457 74 Y N 5.815 126.145 120.300 0.050 0.000 2.341 74 Y HA 0.394 4.943 4.550 -0.002 0.000 0.337 74 Y C -1.651 174.269 175.900 0.033 0.000 1.014 74 Y CA -2.418 55.665 58.100 -0.028 0.000 1.111 74 Y CB 1.433 39.812 38.460 -0.135 0.000 1.194 74 Y HN 0.660 nan 8.280 nan 0.000 0.462 75 P HA 0.064 nan 4.420 nan 0.000 0.275 75 P C -0.105 177.253 177.300 0.097 0.000 1.266 75 P CA -0.098 63.042 63.100 0.068 0.000 0.793 75 P CB 1.381 33.093 31.700 0.021 0.000 1.074 76 D N 0.259 120.707 120.400 0.080 0.000 2.144 76 D HA -0.070 4.569 4.640 -0.001 0.000 0.200 76 D C 1.907 178.247 176.300 0.068 0.000 0.978 76 D CA 1.601 55.652 54.000 0.085 0.000 0.833 76 D CB -0.743 40.099 40.800 0.071 0.000 0.961 76 D HN 0.609 nan 8.370 nan 0.000 0.470 77 G N -0.102 108.725 108.800 0.044 0.000 3.124 77 G HA2 0.201 4.160 3.960 -0.001 0.000 0.212 77 G HA3 0.201 4.160 3.960 -0.001 0.000 0.212 77 G C 0.529 175.433 174.900 0.006 0.000 1.181 77 G CA -0.124 44.991 45.100 0.025 0.000 0.803 77 G HN 0.172 nan 8.290 nan 0.000 0.529 78 I N 0.731 121.309 120.570 0.014 0.000 2.436 78 I HA 0.225 4.395 4.170 -0.001 0.000 0.289 78 I C -0.238 175.922 176.117 0.072 0.000 1.010 78 I CA -0.676 60.606 61.300 -0.031 0.000 1.098 78 I CB 2.214 40.096 38.000 -0.195 0.000 1.266 78 I HN -0.197 nan 8.210 nan 0.000 0.434 79 S N 3.582 119.293 115.700 0.018 0.000 2.533 79 S HA 0.028 4.497 4.470 -0.001 0.000 0.282 79 S C -0.051 174.530 174.600 -0.032 0.000 1.304 79 S CA -0.088 58.130 58.200 0.030 0.000 1.063 79 S CB -0.117 63.106 63.200 0.038 0.000 0.881 79 S HN 0.541 nan 8.310 nan 0.000 0.493 80 H N 3.235 122.138 119.070 -0.279 0.000 2.821 80 H HA 0.211 4.766 4.556 -0.001 0.000 0.262 80 H C 0.780 175.883 175.328 -0.376 0.000 1.402 80 H CA -0.670 54.929 56.048 -0.748 0.000 1.293 80 H CB -0.183 29.122 29.762 -0.761 0.000 1.533 80 H HN 0.752 nan 8.280 nan 0.000 0.528 81 F N 3.725 123.597 119.950 -0.131 0.000 2.063 81 F HA -0.351 4.176 4.527 -0.001 0.000 0.298 81 F C 2.204 177.956 175.800 -0.080 0.000 1.109 81 F CA 2.055 60.011 58.000 -0.073 0.000 1.212 81 F CB -0.199 38.794 39.000 -0.012 0.000 0.973 81 F HN 0.611 nan 8.300 nan 0.000 0.480 82 A N -0.277 122.556 122.820 0.020 0.000 1.908 82 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 82 A C 2.107 179.568 177.584 -0.205 0.000 1.181 82 A CA 1.956 53.940 52.037 -0.087 0.000 0.627 82 A CB -0.869 18.152 19.000 0.035 0.000 0.818 82 A HN 0.650 nan 8.150 nan 0.000 0.445 83 Q N -0.720 118.755 119.800 -0.542 0.000 2.079 83 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 83 Q C 1.902 177.811 176.000 -0.152 0.000 0.974 83 Q CA 1.445 56.910 55.803 -0.562 0.000 0.840 83 Q CB -0.198 27.969 28.738 -0.952 0.000 0.898 83 Q HN 0.769 nan 8.270 nan 0.000 0.430 84 E N 0.002 120.041 120.200 -0.268 0.000 2.209 84 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 84 E C 1.847 178.200 176.600 -0.412 0.000 0.993 84 E CA 0.790 57.021 56.400 -0.283 0.000 0.819 84 E CB -0.118 29.381 29.700 -0.335 0.000 0.745 84 E HN 0.335 nan 8.360 nan 0.000 0.477 85 C N 0.413 119.412 119.300 -0.502 0.000 2.449 85 C HA -0.032 4.427 4.460 -0.001 0.000 0.283 85 C C 0.762 175.585 174.990 -0.278 0.000 1.453 85 C CA -0.016 58.703 59.018 -0.499 0.000 1.779 85 C CB -1.211 26.218 27.740 -0.519 0.000 1.779 85 C HN 0.129 nan 8.230 nan 0.000 0.546 86 F N 1.321 121.237 119.950 -0.056 0.000 2.399 86 F HA 0.348 4.874 4.527 -0.002 0.000 0.328 86 F C -0.927 174.883 175.800 0.017 0.000 1.084 86 F CA -2.098 55.916 58.000 0.022 0.000 1.053 86 F CB 0.436 39.475 39.000 0.065 0.000 1.209 86 F HN -0.106 nan 8.300 nan 0.000 0.502 87 P HA -0.001 nan 4.420 nan 0.000 0.245 87 P C 0.540 177.921 177.300 0.135 0.000 1.206 87 P CA 0.811 64.055 63.100 0.239 0.000 0.781 87 P CB 0.280 32.057 31.700 0.128 0.000 0.994 88 E N 0.553 120.795 120.200 0.071 0.000 2.085 88 E HA 0.135 4.484 4.350 -0.001 0.000 0.194 88 E C 1.351 177.860 176.600 -0.152 0.000 0.994 88 E CA 1.546 57.940 56.400 -0.010 0.000 0.801 88 E CB -0.655 29.052 29.700 0.012 0.000 0.743 88 E HN 0.359 nan 8.360 nan 0.000 0.453 89 G N -0.636 107.921 108.800 -0.405 0.000 2.434 89 G HA2 0.112 4.071 3.960 -0.001 0.000 0.671 89 G HA3 0.112 4.071 3.960 -0.001 0.000 0.671 89 G C -1.380 173.268 174.900 -0.420 0.000 1.280 89 G CA -0.574 44.139 45.100 -0.646 0.000 0.975 89 G HN 0.477 nan 8.290 nan 0.000 0.510 90 L N -3.422 117.657 121.223 -0.240 0.000 2.518 90 L HA 0.965 5.304 4.340 -0.001 0.000 0.257 90 L C -0.182 176.776 176.870 0.146 0.000 0.980 90 L CA -0.937 53.886 54.840 -0.029 0.000 0.837 90 L CB 1.851 43.880 42.059 -0.050 0.000 1.410 90 L HN 0.867 nan 8.230 nan 0.000 0.410 91 S N 1.512 117.291 115.700 0.131 0.000 2.664 91 S HA 0.804 5.273 4.470 -0.001 0.000 0.304 91 S C -0.539 174.118 174.600 0.095 0.000 1.099 91 S CA -0.624 57.634 58.200 0.097 0.000 1.003 91 S CB 1.717 64.937 63.200 0.033 0.000 1.092 91 S HN 0.543 nan 8.310 nan 0.000 0.525 92 I N 1.457 122.023 120.570 -0.006 0.000 2.582 92 I HA 0.409 4.578 4.170 -0.001 0.000 0.292 92 I C -1.210 174.854 176.117 -0.088 0.000 1.066 92 I CA -0.579 60.685 61.300 -0.060 0.000 1.053 92 I CB 2.069 39.939 38.000 -0.216 0.000 1.241 92 I HN 0.444 nan 8.210 nan 0.000 0.421 93 D N 6.134 126.515 120.400 -0.032 0.000 2.593 93 D HA 0.402 5.041 4.640 -0.001 0.000 0.251 93 D C -0.862 175.409 176.300 -0.049 0.000 1.140 93 D CA -0.439 53.588 54.000 0.046 0.000 0.855 93 D CB 2.903 43.770 40.800 0.111 0.000 1.267 93 D HN 0.418 nan 8.370 nan 0.000 0.532 94 R N 0.813 121.301 120.500 -0.021 0.000 2.673 94 R HA 0.542 4.881 4.340 -0.001 0.000 0.281 94 R C -1.460 174.790 176.300 -0.082 0.000 0.991 94 R CA -0.527 55.484 56.100 -0.148 0.000 0.896 94 R CB 2.214 32.398 30.300 -0.193 0.000 1.201 94 R HN 0.359 nan 8.270 nan 0.000 0.457 95 T N 2.496 116.944 114.554 -0.177 0.000 2.881 95 T HA 0.421 4.770 4.350 -0.001 0.000 0.291 95 T C -1.330 173.274 174.700 -0.159 0.000 0.990 95 T CA -0.505 61.541 62.100 -0.090 0.000 0.976 95 T CB 1.217 70.063 68.868 -0.037 0.000 0.970 95 T HN 0.232 nan 8.240 nan 0.000 0.438 96 V N 6.600 126.469 119.914 -0.074 0.000 2.328 96 V HA 0.537 4.656 4.120 -0.001 0.000 0.278 96 V C 0.439 176.449 176.094 -0.140 0.000 1.021 96 V CA -0.884 61.325 62.300 -0.152 0.000 0.838 96 V CB 0.957 32.680 31.823 -0.166 0.000 0.999 96 V HN 0.828 nan 8.190 nan 0.000 0.447 97 R N 4.664 125.069 120.500 -0.157 0.000 2.229 97 R HA 0.489 4.828 4.340 -0.001 0.000 0.332 97 R C -1.325 174.899 176.300 -0.126 0.000 0.989 97 R CA -0.482 55.569 56.100 -0.081 0.000 0.842 97 R CB 0.609 30.880 30.300 -0.048 0.000 1.119 97 R HN 0.492 nan 8.270 nan 0.000 0.456 98 F N 2.618 122.621 119.950 0.089 0.000 2.410 98 F HA 0.200 4.726 4.527 -0.002 0.000 0.348 98 F C 0.754 176.598 175.800 0.072 0.000 1.106 98 F CA -0.314 57.766 58.000 0.133 0.000 1.163 98 F CB 1.192 40.246 39.000 0.091 0.000 1.129 98 F HN 0.400 nan 8.300 nan 0.000 0.516 99 E N 1.806 122.179 120.200 0.287 0.000 2.415 99 E HA -0.080 4.269 4.350 -0.001 0.000 0.263 99 E C 0.452 177.128 176.600 0.126 0.000 0.995 99 E CA 0.198 56.698 56.400 0.167 0.000 0.915 99 E CB 0.094 29.910 29.700 0.193 0.000 0.951 99 E HN 0.625 nan 8.360 nan 0.000 0.449 100 N N 2.062 120.797 118.700 0.058 0.000 2.714 100 N HA -0.202 4.537 4.740 -0.001 0.000 0.250 100 N C -1.329 174.191 175.510 0.016 0.000 1.117 100 N CA 1.393 54.462 53.050 0.033 0.000 0.719 100 N CB -0.396 38.116 38.487 0.042 0.000 1.081 100 N HN 0.604 nan 8.380 nan 0.000 0.557 101 D N -2.968 117.428 120.400 -0.007 0.000 3.057 101 D HA 0.553 5.192 4.640 -0.001 0.000 0.328 101 D C 0.588 176.702 176.300 -0.310 0.000 1.317 101 D CA 0.211 54.143 54.000 -0.114 0.000 0.973 101 D CB 0.281 41.048 40.800 -0.055 0.000 1.424 101 D HN 0.106 nan 8.370 nan 0.000 0.569 102 G N -0.866 107.395 108.800 -0.898 0.000 2.563 102 G HA2 0.504 4.463 3.960 -0.001 0.000 0.283 102 G HA3 0.504 4.463 3.960 -0.001 0.000 0.283 102 G C -0.730 173.741 174.900 -0.715 0.000 1.309 102 G CA 0.108 44.454 45.100 -1.256 0.000 1.022 102 G HN 0.265 nan 8.290 nan 0.000 0.501 103 T N 0.856 115.247 114.554 -0.272 0.000 2.848 103 T HA 0.468 4.817 4.350 -0.001 0.000 0.285 103 T C -0.055 174.881 174.700 0.393 0.000 0.995 103 T CA -0.220 61.952 62.100 0.119 0.000 0.970 103 T CB 1.329 70.230 68.868 0.055 0.000 0.976 103 T HN 0.307 nan 8.240 nan 0.000 0.441 104 M N 2.885 122.781 119.600 0.492 0.000 2.113 104 M HA 0.367 4.846 4.480 -0.001 0.000 0.352 104 M C -0.293 176.175 176.300 0.280 0.000 1.170 104 M CA -0.394 55.186 55.300 0.467 0.000 1.053 104 M CB 1.193 34.138 32.600 0.574 0.000 1.601 104 M HN 0.461 nan 8.290 nan 0.000 0.459 105 T N 2.095 116.780 114.554 0.218 0.000 2.792 105 T HA 0.574 4.923 4.350 -0.001 0.000 0.280 105 T C -0.428 174.369 174.700 0.162 0.000 0.990 105 T CA -0.763 61.429 62.100 0.153 0.000 0.960 105 T CB 1.200 70.133 68.868 0.108 0.000 0.939 105 T HN 0.743 nan 8.240 nan 0.000 0.439 106 S N 2.182 117.997 115.700 0.191 0.000 2.599 106 S HA 0.716 5.185 4.470 -0.001 0.000 0.294 106 S C -1.239 173.538 174.600 0.294 0.000 1.094 106 S CA -0.978 57.350 58.200 0.214 0.000 0.931 106 S CB 1.732 65.082 63.200 0.250 0.000 1.093 106 S HN 0.819 nan 8.310 nan 0.000 0.488 107 H N 0.279 119.440 119.070 0.151 0.000 2.609 107 H HA 0.625 5.180 4.556 -0.002 0.000 0.344 107 H C -1.569 173.859 175.328 0.166 0.000 1.040 107 H CA -0.331 55.829 56.048 0.186 0.000 1.216 107 H CB 0.823 30.633 29.762 0.081 0.000 1.529 107 H HN 0.790 nan 8.280 nan 0.000 0.519 108 H N 1.978 120.790 119.070 -0.431 0.000 2.538 108 H HA 0.444 4.999 4.556 -0.002 0.000 0.353 108 H C -0.479 174.617 175.328 -0.387 0.000 1.109 108 H CA -0.574 55.302 56.048 -0.286 0.000 1.192 108 H CB 1.768 31.493 29.762 -0.062 0.000 1.555 108 H HN 0.709 nan 8.280 nan 0.000 0.518 109 T N 0.122 114.530 114.554 -0.243 0.000 2.876 109 T HA 0.634 4.983 4.350 -0.001 0.000 0.289 109 T C -1.135 173.404 174.700 -0.268 0.000 1.014 109 T CA -0.871 61.152 62.100 -0.129 0.000 0.986 109 T CB 1.039 69.910 68.868 0.004 0.000 1.021 109 T HN 0.397 nan 8.240 nan 0.000 0.458 110 Y N 0.592 120.970 120.300 0.129 0.000 2.361 110 Y HA 0.590 5.139 4.550 -0.002 0.000 0.337 110 Y C 0.327 176.306 175.900 0.132 0.000 0.965 110 Y CA -0.968 57.243 58.100 0.184 0.000 1.091 110 Y CB 1.970 40.600 38.460 0.283 0.000 1.182 110 Y HN 0.610 nan 8.280 nan 0.000 0.450 111 E N 3.165 123.543 120.200 0.296 0.000 2.256 111 E HA 0.377 4.726 4.350 -0.001 0.000 0.267 111 E C -1.326 175.435 176.600 0.269 0.000 0.892 111 E CA -0.996 55.551 56.400 0.245 0.000 0.775 111 E CB 3.338 33.121 29.700 0.139 0.000 1.207 111 E HN 0.527 nan 8.360 nan 0.000 0.420 112 L N 2.468 123.844 121.223 0.256 0.000 2.265 112 L HA 0.248 4.587 4.340 -0.001 0.000 0.289 112 L C -0.697 176.204 176.870 0.051 0.000 1.033 112 L CA -0.375 54.521 54.840 0.092 0.000 0.814 112 L CB 0.880 42.972 42.059 0.056 0.000 1.203 112 L HN 0.450 nan 8.230 nan 0.000 0.423 113 D N 4.383 124.801 120.400 0.030 0.000 2.485 113 D HA 0.189 4.828 4.640 -0.001 0.000 0.229 113 D C 0.545 176.843 176.300 -0.003 0.000 1.101 113 D CA -0.041 53.975 54.000 0.027 0.000 0.906 113 D CB 0.647 41.478 40.800 0.053 0.000 1.019 113 D HN 0.707 nan 8.370 nan 0.000 0.516 114 D N 1.847 122.232 120.400 -0.023 0.000 4.543 114 D HA -0.307 4.332 4.640 -0.001 0.000 0.195 114 D C 0.692 176.939 176.300 -0.088 0.000 0.625 114 D CA 3.315 57.289 54.000 -0.044 0.000 1.383 114 D CB -1.068 39.718 40.800 -0.022 0.000 0.867 114 D HN 0.415 nan 8.370 nan 0.000 0.458 115 T N -2.280 112.235 114.554 -0.066 0.000 3.200 115 T HA 0.438 4.787 4.350 -0.001 0.000 0.284 115 T C 0.483 175.169 174.700 -0.022 0.000 1.009 115 T CA 0.210 62.258 62.100 -0.087 0.000 0.907 115 T CB -0.510 68.326 68.868 -0.053 0.000 1.120 115 T HN 0.552 nan 8.240 nan 0.000 0.534 116 C N 2.445 121.748 119.300 0.004 0.000 2.295 116 C HA 0.756 5.215 4.460 -0.001 0.000 0.331 116 C C 0.087 175.117 174.990 0.066 0.000 1.280 116 C CA -0.431 58.634 59.018 0.079 0.000 1.746 116 C CB -0.170 27.623 27.740 0.088 0.000 2.328 116 C HN 0.480 nan 8.230 nan 0.000 0.521 117 V N 7.540 127.537 119.914 0.138 0.000 2.383 117 V HA 0.380 4.499 4.120 -0.001 0.000 0.275 117 V C 0.052 176.314 176.094 0.280 0.000 1.036 117 V CA -0.266 62.093 62.300 0.098 0.000 0.889 117 V CB 1.217 32.940 31.823 -0.166 0.000 0.985 117 V HN 0.706 nan 8.190 nan 0.000 0.459 118 V N 4.033 124.103 119.914 0.260 0.000 2.398 118 V HA 0.548 4.667 4.120 -0.001 0.000 0.286 118 V C 0.194 176.455 176.094 0.279 0.000 1.026 118 V CA -0.191 62.286 62.300 0.295 0.000 0.868 118 V CB 1.720 33.703 31.823 0.267 0.000 0.982 118 V HN 0.853 nan 8.190 nan 0.000 0.443 119 S N 5.219 121.078 115.700 0.264 0.000 2.502 119 S HA 0.708 5.177 4.470 -0.001 0.000 0.304 119 S C -0.595 174.065 174.600 0.100 0.000 1.097 119 S CA -0.800 57.423 58.200 0.038 0.000 1.045 119 S CB 0.891 64.160 63.200 0.115 0.000 1.019 119 S HN 0.749 nan 8.310 nan 0.000 0.481 120 R N 3.574 124.061 120.500 -0.022 0.000 2.534 120 R HA 0.651 4.990 4.340 -0.001 0.000 0.301 120 R C -1.049 175.208 176.300 -0.072 0.000 0.961 120 R CA -0.453 55.672 56.100 0.041 0.000 0.871 120 R CB 1.646 31.975 30.300 0.048 0.000 1.170 120 R HN 0.571 nan 8.270 nan 0.000 0.446 121 I N 1.911 122.441 120.570 -0.068 0.000 2.533 121 I HA 0.302 4.471 4.170 -0.001 0.000 0.290 121 I C -0.181 175.878 176.117 -0.096 0.000 1.056 121 I CA -0.748 60.442 61.300 -0.183 0.000 1.057 121 I CB 2.515 40.309 38.000 -0.343 0.000 1.240 121 I HN 0.618 nan 8.210 nan 0.000 0.423 122 T N 3.141 117.660 114.554 -0.058 0.000 2.797 122 T HA 0.708 5.057 4.350 -0.001 0.000 0.279 122 T C -0.786 173.889 174.700 -0.043 0.000 0.991 122 T CA -0.818 61.251 62.100 -0.053 0.000 0.979 122 T CB 2.042 70.901 68.868 -0.015 0.000 0.943 122 T HN 0.333 nan 8.240 nan 0.000 0.444 123 V N 2.733 122.597 119.914 -0.083 0.000 2.709 123 V HA 0.602 4.721 4.120 -0.001 0.000 0.308 123 V C -1.476 174.603 176.094 -0.024 0.000 1.062 123 V CA -0.927 61.365 62.300 -0.013 0.000 0.901 123 V CB 2.011 33.853 31.823 0.032 0.000 1.003 123 V HN 1.059 nan 8.190 nan 0.000 0.425 124 N N 4.822 123.555 118.700 0.055 0.000 2.446 124 N HA 0.504 5.243 4.740 -0.001 0.000 0.265 124 N C -1.162 174.448 175.510 0.167 0.000 0.975 124 N CA -0.449 52.643 53.050 0.071 0.000 0.928 124 N CB 1.331 39.857 38.487 0.065 0.000 1.160 124 N HN 0.672 nan 8.380 nan 0.000 0.495 125 C N 2.257 121.667 119.300 0.184 0.000 2.206 125 C HA 0.425 4.885 4.460 -0.001 0.000 0.324 125 C C -0.434 174.820 174.990 0.440 0.000 1.120 125 C CA -0.993 58.220 59.018 0.325 0.000 1.546 125 C CB -1.242 26.479 27.740 -0.031 0.000 2.023 125 C HN 0.619 nan 8.230 nan 0.000 0.448 126 D N 0.662 121.350 120.400 0.479 0.000 2.457 126 D HA 0.557 5.196 4.640 -0.001 0.000 0.240 126 D C 0.797 177.221 176.300 0.206 0.000 1.041 126 D CA 0.355 54.536 54.000 0.302 0.000 0.861 126 D CB 1.954 42.849 40.800 0.158 0.000 1.394 126 D HN 0.760 nan 8.370 nan 0.000 0.473 127 G N 0.787 109.672 108.800 0.142 0.000 2.147 127 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.244 127 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.244 127 G C -0.042 174.824 174.900 -0.058 0.000 1.005 127 G CA -0.203 44.908 45.100 0.018 0.000 0.713 127 G HN 0.318 nan 8.290 nan 0.000 0.515 128 F N 0.469 120.436 119.950 0.029 0.000 2.418 128 F HA 0.443 4.970 4.527 0.000 0.000 0.341 128 F C 1.069 176.865 175.800 -0.007 0.000 1.120 128 F CA -0.223 57.779 58.000 0.004 0.000 1.232 128 F CB 0.843 39.827 39.000 -0.027 0.000 1.175 128 F HN -0.020 nan 8.300 nan 0.000 0.569 129 Q N 4.502 124.378 119.800 0.127 0.000 2.337 129 Q HA 0.177 4.517 4.340 -0.001 0.000 0.255 129 Q C -1.744 174.297 176.000 0.069 0.000 0.997 129 Q CA -1.799 54.044 55.803 0.066 0.000 0.925 129 Q CB 1.147 29.904 28.738 0.032 0.000 1.212 129 Q HN 0.314 nan 8.270 nan 0.000 0.436 130 P HA -0.113 nan 4.420 nan 0.000 0.220 130 P C 0.414 177.724 177.300 0.015 0.000 1.148 130 P CA 1.087 64.205 63.100 0.030 0.000 0.803 130 P CB 0.443 32.157 31.700 0.024 0.000 0.782 131 D N -1.199 119.212 120.400 0.017 0.000 2.424 131 D HA 0.159 4.798 4.640 -0.001 0.000 0.220 131 D C 0.849 177.156 176.300 0.012 0.000 1.150 131 D CA -0.281 53.725 54.000 0.011 0.000 0.831 131 D CB -0.343 40.463 40.800 0.010 0.000 0.981 131 D HN -0.087 nan 8.370 nan 0.000 0.500 132 G N 0.336 109.147 108.800 0.018 0.000 2.547 132 G HA2 0.296 4.255 3.960 -0.001 0.000 0.291 132 G HA3 0.296 4.255 3.960 -0.001 0.000 0.291 132 G C -1.565 173.337 174.900 0.003 0.000 1.211 132 G CA -1.001 44.109 45.100 0.017 0.000 0.950 132 G HN -0.053 nan 8.290 nan 0.000 0.504 133 P HA 0.009 nan 4.420 nan 0.000 0.229 133 P C 1.625 178.887 177.300 -0.063 0.000 1.160 133 P CA 0.578 63.667 63.100 -0.018 0.000 0.777 133 P CB 0.318 32.020 31.700 0.003 0.000 0.814 134 I N -0.918 119.601 120.570 -0.085 0.000 2.235 134 I HA -0.134 4.035 4.170 -0.001 0.000 0.241 134 I C 2.346 178.368 176.117 -0.158 0.000 1.085 134 I CA 1.200 62.395 61.300 -0.173 0.000 1.378 134 I CB -0.586 37.301 38.000 -0.188 0.000 1.076 134 I HN -0.153 nan 8.210 nan 0.000 0.415 135 M N 0.211 119.755 119.600 -0.093 0.000 2.319 135 M HA -0.072 4.407 4.480 -0.001 0.000 0.265 135 M C 1.965 178.219 176.300 -0.076 0.000 1.068 135 M CA 1.427 56.669 55.300 -0.096 0.000 1.118 135 M CB -1.088 31.491 32.600 -0.035 0.000 1.395 135 M HN 0.182 nan 8.290 nan 0.000 0.435 136 R N 0.186 120.654 120.500 -0.054 0.000 2.310 136 R HA 0.001 4.340 4.340 -0.001 0.000 0.202 136 R C -0.099 176.175 176.300 -0.044 0.000 0.933 136 R CA 0.078 56.155 56.100 -0.039 0.000 1.054 136 R CB -0.201 30.087 30.300 -0.020 0.000 0.985 136 R HN 0.246 nan 8.270 nan 0.000 0.489 137 D N 1.422 121.782 120.400 -0.067 0.000 2.699 137 D HA -0.177 4.462 4.640 -0.001 0.000 0.239 137 D C -0.161 176.122 176.300 -0.029 0.000 1.136 137 D CA 0.814 54.779 54.000 -0.058 0.000 0.668 137 D CB -0.956 39.816 40.800 -0.046 0.000 1.060 137 D HN 0.314 nan 8.370 nan 0.000 0.429 138 Q N -0.673 119.110 119.800 -0.029 0.000 2.188 138 Q HA 0.238 4.577 4.340 -0.001 0.000 0.212 138 Q C -0.299 175.707 176.000 0.009 0.000 0.846 138 Q CA -0.489 55.312 55.803 -0.005 0.000 0.989 138 Q CB 0.630 29.368 28.738 -0.000 0.000 1.114 138 Q HN 0.213 nan 8.270 nan 0.000 0.488 139 L N 0.130 121.353 121.223 -0.001 0.000 2.289 139 L HA 0.182 4.521 4.340 -0.001 0.000 0.285 139 L C 0.689 177.597 176.870 0.064 0.000 1.049 139 L CA 0.090 54.950 54.840 0.033 0.000 0.804 139 L CB 1.643 43.672 42.059 -0.049 0.000 1.195 139 L HN -0.066 nan 8.230 nan 0.000 0.428 140 V N 1.448 121.420 119.914 0.096 0.000 3.307 140 V HA 0.183 4.302 4.120 -0.001 0.000 0.244 140 V C -0.256 175.895 176.094 0.095 0.000 1.196 140 V CA 0.616 62.963 62.300 0.077 0.000 1.132 140 V CB 0.486 32.345 31.823 0.060 0.000 0.875 140 V HN 0.947 nan 8.190 nan 0.000 0.468 141 D N -1.476 119.007 120.400 0.139 0.000 2.643 141 D HA 0.441 5.080 4.640 -0.001 0.000 0.283 141 D C -1.031 175.400 176.300 0.217 0.000 1.242 141 D CA -0.577 53.508 54.000 0.142 0.000 0.863 141 D CB 1.334 42.181 40.800 0.077 0.000 1.382 141 D HN 0.032 nan 8.370 nan 0.000 0.444 142 I N 0.306 120.960 120.570 0.141 0.000 2.389 142 I HA 0.289 4.459 4.170 -0.001 0.000 0.288 142 I C -0.390 175.683 176.117 -0.073 0.000 0.999 142 I CA -1.008 60.308 61.300 0.026 0.000 1.129 142 I CB 1.499 39.560 38.000 0.101 0.000 1.288 142 I HN 0.205 nan 8.210 nan 0.000 0.444 143 L N 7.726 128.849 121.223 -0.166 0.000 2.367 143 L HA 0.305 4.644 4.340 -0.001 0.000 0.275 143 L C -2.124 174.673 176.870 -0.123 0.000 1.129 143 L CA -1.619 53.151 54.840 -0.118 0.000 0.839 143 L CB 0.100 42.089 42.059 -0.116 0.000 1.133 143 L HN 0.249 nan 8.230 nan 0.000 0.453 144 P HA 0.096 nan 4.420 nan 0.000 0.268 144 P C -1.388 175.858 177.300 -0.090 0.000 1.205 144 P CA -0.205 62.847 63.100 -0.079 0.000 0.771 144 P CB 0.482 32.151 31.700 -0.051 0.000 0.858 145 N N -0.696 117.939 118.700 -0.107 0.000 2.647 145 N HA 0.372 5.111 4.740 -0.001 0.000 0.266 145 N C -1.206 174.250 175.510 -0.091 0.000 1.373 145 N CA -0.959 52.035 53.050 -0.093 0.000 0.807 145 N CB 1.390 39.816 38.487 -0.100 0.000 1.513 145 N HN 0.062 nan 8.380 nan 0.000 0.505 146 E N 0.996 121.178 120.200 -0.030 0.000 2.103 146 E HA 0.156 4.505 4.350 -0.001 0.000 0.254 146 E C -0.366 176.286 176.600 0.088 0.000 0.940 146 E CA -0.388 56.009 56.400 -0.005 0.000 0.771 146 E CB 0.768 30.456 29.700 -0.021 0.000 1.153 146 E HN 0.717 nan 8.360 nan 0.000 0.428 147 T N 0.282 114.824 114.554 -0.020 0.000 2.899 147 T HA 0.238 4.587 4.350 -0.001 0.000 0.295 147 T C 0.046 174.785 174.700 0.064 0.000 1.033 147 T CA -0.406 61.686 62.100 -0.014 0.000 1.084 147 T CB 0.755 69.499 68.868 -0.208 0.000 0.979 147 T HN 0.250 nan 8.240 nan 0.000 0.532 148 H N 2.012 120.952 119.070 -0.217 0.000 2.504 148 H HA 0.453 5.008 4.556 -0.001 0.000 0.322 148 H C 0.068 174.933 175.328 -0.773 0.000 1.055 148 H CA -0.905 54.852 56.048 -0.485 0.000 1.231 148 H CB 0.923 30.531 29.762 -0.257 0.000 1.417 148 H HN 0.480 nan 8.280 nan 0.000 0.472 149 M N 3.917 122.899 119.600 -1.030 0.000 2.238 149 M HA 0.357 4.837 4.480 -0.001 0.000 0.350 149 M C -1.053 174.599 176.300 -1.080 0.000 1.138 149 M CA -0.342 54.410 55.300 -0.913 0.000 1.040 149 M CB 0.682 32.647 32.600 -1.057 0.000 1.639 149 M HN 0.402 nan 8.290 nan 0.000 0.451 150 F N 2.998 122.806 119.950 -0.237 0.000 2.565 150 F HA 0.560 5.086 4.527 -0.001 0.000 0.313 150 F C -2.043 173.695 175.800 -0.105 0.000 1.091 150 F CA -2.216 55.695 58.000 -0.148 0.000 0.915 150 F CB 1.343 40.292 39.000 -0.085 0.000 1.208 150 F HN 0.354 nan 8.300 nan 0.000 0.453 151 P HA 0.013 nan 4.420 nan 0.000 0.267 151 P C -0.854 176.507 177.300 0.102 0.000 1.200 151 P CA 0.371 63.498 63.100 0.045 0.000 0.772 151 P CB 0.552 32.274 31.700 0.037 0.000 0.855 152 H N 0.887 119.916 119.070 -0.068 0.000 2.490 152 H HA 0.467 5.022 4.556 -0.002 0.000 0.230 152 H C 0.435 175.739 175.328 -0.041 0.000 1.417 152 H CA 0.654 56.670 56.048 -0.052 0.000 1.449 152 H CB -0.341 29.383 29.762 -0.063 0.000 1.649 152 H HN 0.820 nan 8.280 nan 0.000 0.519 153 G N 2.698 111.405 108.800 -0.156 0.000 2.725 153 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 153 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 153 G C -1.653 173.237 174.900 -0.017 0.000 1.357 153 G CA -0.366 44.670 45.100 -0.108 0.000 0.866 153 G HN 0.406 nan 8.290 nan 0.000 0.548 154 P HA 0.062 nan 4.420 nan 0.000 0.233 154 P C 0.724 178.107 177.300 0.138 0.000 1.167 154 P CA 1.127 64.266 63.100 0.065 0.000 0.770 154 P CB 0.149 31.886 31.700 0.061 0.000 0.837 155 N N -0.964 117.836 118.700 0.166 0.000 2.184 155 N HA 0.315 5.054 4.740 -0.001 0.000 0.234 155 N C -0.082 175.651 175.510 0.372 0.000 1.282 155 N CA 0.084 53.322 53.050 0.313 0.000 0.877 155 N CB 1.859 40.511 38.487 0.274 0.000 1.184 155 N HN 0.070 nan 8.380 nan 0.000 0.510 156 A N -0.073 122.817 122.820 0.117 0.000 2.609 156 A HA 0.768 5.087 4.320 -0.001 0.000 0.291 156 A C -1.257 176.087 177.584 -0.400 0.000 1.096 156 A CA -0.430 51.565 52.037 -0.071 0.000 0.684 156 A CB 1.696 20.782 19.000 0.142 0.000 1.282 156 A HN -0.128 nan 8.150 nan 0.000 0.412 157 V N 0.517 120.117 119.914 -0.524 0.000 2.925 157 V HA 0.682 4.801 4.120 -0.001 0.000 0.311 157 V C -0.258 175.721 176.094 -0.192 0.000 1.104 157 V CA -0.638 61.427 62.300 -0.392 0.000 0.954 157 V CB 2.110 33.541 31.823 -0.652 0.000 1.022 157 V HN 0.987 nan 8.190 nan 0.000 0.427 158 R N 2.631 123.078 120.500 -0.089 0.000 2.494 158 R HA 0.583 4.922 4.340 -0.001 0.000 0.305 158 R C -0.815 175.493 176.300 0.013 0.000 0.959 158 R CA -0.497 55.554 56.100 -0.082 0.000 0.864 158 R CB 1.603 31.839 30.300 -0.107 0.000 1.159 158 R HN 0.794 nan 8.270 nan 0.000 0.446 159 Q N 5.007 124.821 119.800 0.023 0.000 2.333 159 Q HA 0.367 4.706 4.340 -0.001 0.000 0.265 159 Q C -1.439 174.675 176.000 0.190 0.000 0.989 159 Q CA -0.623 55.234 55.803 0.091 0.000 0.842 159 Q CB 1.277 30.122 28.738 0.177 0.000 1.262 159 Q HN 0.579 nan 8.270 nan 0.000 0.451 160 L N 2.658 123.963 121.223 0.136 0.000 2.329 160 L HA 0.928 5.267 4.340 -0.001 0.000 0.279 160 L C -0.683 176.110 176.870 -0.128 0.000 1.014 160 L CA -0.659 54.211 54.840 0.051 0.000 0.814 160 L CB 1.942 44.017 42.059 0.026 0.000 1.257 160 L HN 0.744 nan 8.230 nan 0.000 0.424 161 A N 2.469 125.132 122.820 -0.262 0.000 2.594 161 A HA 0.770 5.089 4.320 -0.001 0.000 0.295 161 A C -1.621 175.586 177.584 -0.628 0.000 1.071 161 A CA -0.448 51.307 52.037 -0.468 0.000 0.685 161 A CB 1.127 19.776 19.000 -0.586 0.000 1.285 161 A HN 0.491 nan 8.150 nan 0.000 0.405 162 F N 1.629 121.455 119.950 -0.206 0.000 2.347 162 F HA 0.493 5.019 4.527 -0.001 0.000 0.366 162 F C 0.053 175.700 175.800 -0.256 0.000 1.107 162 F CA -0.262 57.579 58.000 -0.265 0.000 1.058 162 F CB 1.315 40.169 39.000 -0.243 0.000 1.236 162 F HN 0.297 nan 8.300 nan 0.000 0.456 163 I N 3.359 123.856 120.570 -0.121 0.000 2.307 163 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 163 I C 0.607 176.554 176.117 -0.283 0.000 1.021 163 I CA -0.440 60.718 61.300 -0.237 0.000 1.224 163 I CB 1.114 38.980 38.000 -0.224 0.000 1.376 163 I HN 0.640 nan 8.210 nan 0.000 0.470 164 G N 5.817 114.412 108.800 -0.341 0.000 2.412 164 G HA2 0.695 4.654 3.960 -0.001 0.000 0.318 164 G HA3 0.695 4.654 3.960 -0.001 0.000 0.318 164 G C -1.173 173.420 174.900 -0.511 0.000 1.146 164 G CA -0.247 44.706 45.100 -0.245 0.000 0.882 164 G HN 0.392 nan 8.290 nan 0.000 0.501 165 F N 0.105 120.130 119.950 0.126 0.000 2.561 165 F HA 0.392 4.917 4.527 -0.002 0.000 0.313 165 F C 0.751 176.599 175.800 0.080 0.000 1.126 165 F CA -0.864 57.202 58.000 0.110 0.000 0.918 165 F CB 2.408 41.491 39.000 0.139 0.000 1.199 165 F HN 0.560 nan 8.300 nan 0.000 0.444 166 T N -1.139 113.543 114.554 0.212 0.000 2.897 166 T HA 0.532 4.881 4.350 -0.001 0.000 0.294 166 T C 0.195 174.976 174.700 0.134 0.000 1.004 166 T CA -0.586 61.596 62.100 0.136 0.000 1.106 166 T CB 1.216 70.135 68.868 0.086 0.000 0.949 166 T HN 0.703 nan 8.240 nan 0.000 0.520 167 T N -0.588 114.026 114.554 0.100 0.000 2.944 167 T HA 0.641 4.990 4.350 -0.001 0.000 0.284 167 T C 1.640 176.372 174.700 0.054 0.000 1.010 167 T CA -0.544 61.601 62.100 0.075 0.000 1.025 167 T CB 1.113 70.020 68.868 0.065 0.000 1.079 167 T HN 0.781 nan 8.240 nan 0.000 0.516 168 A N 1.024 123.868 122.820 0.040 0.000 1.972 168 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 168 A C 1.865 179.464 177.584 0.026 0.000 1.169 168 A CA 1.646 53.701 52.037 0.030 0.000 0.635 168 A CB -0.987 18.026 19.000 0.022 0.000 0.810 168 A HN 0.974 nan 8.150 nan 0.000 0.446 169 D N -1.435 118.981 120.400 0.027 0.000 2.352 169 D HA 0.212 4.851 4.640 -0.001 0.000 0.232 169 D C 1.129 177.444 176.300 0.025 0.000 1.055 169 D CA 0.930 54.944 54.000 0.023 0.000 0.891 169 D CB -0.745 40.069 40.800 0.022 0.000 0.897 169 D HN 0.793 nan 8.370 nan 0.000 0.529 170 G N -0.821 107.997 108.800 0.030 0.000 2.143 170 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.249 170 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.249 170 G C 0.656 175.576 174.900 0.034 0.000 0.981 170 G CA 0.219 45.338 45.100 0.030 0.000 0.665 170 G HN 0.795 nan 8.290 nan 0.000 0.528 171 G N -1.149 107.676 108.800 0.042 0.000 2.508 171 G HA2 0.643 4.602 3.960 -0.001 0.000 0.278 171 G HA3 0.643 4.602 3.960 -0.001 0.000 0.278 171 G C -0.235 174.705 174.900 0.066 0.000 1.389 171 G CA -0.457 44.672 45.100 0.048 0.000 1.050 171 G HN 0.848 nan 8.290 nan 0.000 0.522 172 L N -0.485 120.784 121.223 0.078 0.000 2.401 172 L HA 0.581 4.920 4.340 -0.001 0.000 0.266 172 L C -0.981 175.977 176.870 0.147 0.000 0.991 172 L CA -0.971 53.931 54.840 0.105 0.000 0.818 172 L CB 2.370 44.473 42.059 0.072 0.000 1.321 172 L HN 0.529 nan 8.230 nan 0.000 0.413 173 M N 5.115 124.853 119.600 0.229 0.000 2.181 173 M HA 0.480 4.959 4.480 -0.001 0.000 0.323 173 M C -1.164 175.386 176.300 0.417 0.000 1.004 173 M CA -0.284 55.202 55.300 0.311 0.000 0.941 173 M CB 1.397 34.188 32.600 0.318 0.000 1.579 173 M HN 0.500 nan 8.290 nan 0.000 0.427 174 M N 4.551 124.357 119.600 0.345 0.000 2.149 174 M HA 0.727 5.207 4.480 -0.001 0.000 0.342 174 M C -0.420 176.050 176.300 0.282 0.000 1.068 174 M CA -0.161 55.288 55.300 0.248 0.000 0.991 174 M CB 1.312 33.989 32.600 0.129 0.000 1.596 174 M HN 0.788 nan 8.290 nan 0.000 0.439 175 G N 3.211 112.090 108.800 0.130 0.000 2.368 175 G HA2 0.483 4.442 3.960 -0.001 0.000 0.320 175 G HA3 0.483 4.442 3.960 -0.001 0.000 0.320 175 G C -1.397 173.386 174.900 -0.196 0.000 1.158 175 G CA -0.459 44.482 45.100 -0.264 0.000 0.912 175 G HN 0.788 nan 8.290 nan 0.000 0.456 176 H N 1.476 120.462 119.070 -0.139 0.000 2.761 176 H HA 0.304 4.859 4.556 -0.002 0.000 0.284 176 H C -0.868 174.404 175.328 -0.092 0.000 1.105 176 H CA -0.435 55.579 56.048 -0.056 0.000 1.352 176 H CB 0.866 30.620 29.762 -0.013 0.000 1.423 176 H HN 0.402 nan 8.280 nan 0.000 0.464 177 F N 3.183 122.998 119.950 -0.224 0.000 2.415 177 F HA 0.376 4.902 4.527 -0.002 0.000 0.348 177 F C -0.760 174.924 175.800 -0.194 0.000 1.119 177 F CA -0.805 57.056 58.000 -0.232 0.000 1.069 177 F CB 1.075 39.912 39.000 -0.271 0.000 1.124 177 F HN 0.401 nan 8.300 nan 0.000 0.472 178 D N 4.331 124.535 120.400 -0.327 0.000 2.602 178 D HA 0.250 4.889 4.640 -0.001 0.000 0.245 178 D C -1.714 174.338 176.300 -0.414 0.000 1.325 178 D CA -0.021 53.837 54.000 -0.238 0.000 0.952 178 D CB 1.876 42.585 40.800 -0.151 0.000 1.317 178 D HN 0.481 nan 8.370 nan 0.000 0.577 179 S N 3.235 118.721 115.700 -0.356 0.000 2.557 179 S HA 0.509 4.978 4.470 -0.001 0.000 0.291 179 S C -1.023 173.462 174.600 -0.191 0.000 1.116 179 S CA -0.793 57.195 58.200 -0.354 0.000 0.992 179 S CB 1.090 64.026 63.200 -0.441 0.000 1.028 179 S HN 0.379 nan 8.310 nan 0.000 0.484 180 K N 4.952 125.246 120.400 -0.177 0.000 2.307 180 K HA 0.528 4.847 4.320 -0.001 0.000 0.263 180 K C -0.873 175.691 176.600 -0.059 0.000 0.973 180 K CA -0.484 55.706 56.287 -0.162 0.000 0.846 180 K CB 0.823 33.206 32.500 -0.196 0.000 1.100 180 K HN 0.664 nan 8.250 nan 0.000 0.438 181 M N 3.016 122.610 119.600 -0.010 0.000 2.238 181 M HA 0.271 4.750 4.480 -0.001 0.000 0.350 181 M C -0.730 175.732 176.300 0.271 0.000 1.138 181 M CA -0.546 54.842 55.300 0.146 0.000 1.040 181 M CB 2.024 34.771 32.600 0.245 0.000 1.639 181 M HN 0.515 nan 8.290 nan 0.000 0.451 182 T N 2.709 117.448 114.554 0.308 0.000 2.861 182 T HA 0.464 4.813 4.350 -0.001 0.000 0.287 182 T C -1.020 173.889 174.700 0.348 0.000 1.003 182 T CA -0.495 61.802 62.100 0.329 0.000 0.977 182 T CB 1.309 70.290 68.868 0.188 0.000 0.996 182 T HN 0.410 nan 8.240 nan 0.000 0.448 183 F N 3.251 123.340 119.950 0.232 0.000 2.427 183 F HA 0.369 4.895 4.527 -0.002 0.000 0.352 183 F C 1.006 176.806 175.800 0.001 0.000 1.100 183 F CA -1.135 56.874 58.000 0.015 0.000 1.191 183 F CB 0.673 39.666 39.000 -0.012 0.000 1.128 183 F HN 0.426 nan 8.300 nan 0.000 0.533 184 N N 3.276 121.627 118.700 -0.583 0.000 2.463 184 N HA 0.088 4.827 4.740 -0.001 0.000 0.181 184 N C 0.666 175.704 175.510 -0.786 0.000 1.078 184 N CA 0.598 53.334 53.050 -0.523 0.000 0.902 184 N CB 0.185 38.516 38.487 -0.261 0.000 0.970 184 N HN 0.739 nan 8.380 nan 0.000 0.451 185 G N -0.563 107.225 108.800 -1.686 0.000 2.613 185 G HA2 0.330 4.289 3.960 -0.001 0.000 0.303 185 G HA3 0.330 4.289 3.960 -0.001 0.000 0.303 185 G C 0.735 175.313 174.900 -0.536 0.000 1.312 185 G CA -0.122 44.402 45.100 -0.960 0.000 1.036 185 G HN 0.182 nan 8.290 nan 0.000 0.513 186 S N -1.336 114.285 115.700 -0.131 0.000 2.483 186 S HA 0.039 4.508 4.470 -0.001 0.000 0.221 186 S C 1.261 175.940 174.600 0.132 0.000 1.030 186 S CA -0.124 58.076 58.200 0.001 0.000 0.925 186 S CB -0.208 62.989 63.200 -0.004 0.000 0.795 186 S HN 0.823 nan 8.310 nan 0.000 0.511 187 R N 1.723 122.356 120.500 0.222 0.000 2.861 187 R HA 0.543 4.882 4.340 -0.001 0.000 0.268 187 R C 0.058 176.499 176.300 0.236 0.000 1.027 187 R CA 0.030 56.253 56.100 0.206 0.000 1.163 187 R CB 0.035 30.440 30.300 0.176 0.000 1.060 187 R HN 0.164 nan 8.270 nan 0.000 0.483 188 A N 2.729 125.620 122.820 0.119 0.000 2.354 188 A HA 0.445 4.764 4.320 -0.001 0.000 0.269 188 A C -0.211 177.375 177.584 0.004 0.000 1.109 188 A CA -0.761 51.327 52.037 0.086 0.000 0.800 188 A CB 0.340 19.375 19.000 0.059 0.000 1.045 188 A HN 0.759 nan 8.150 nan 0.000 0.489 189 I N 0.590 121.149 120.570 -0.019 0.000 2.689 189 I HA 0.346 4.515 4.170 -0.001 0.000 0.299 189 I C -0.432 175.680 176.117 -0.009 0.000 1.059 189 I CA -0.591 60.627 61.300 -0.136 0.000 1.055 189 I CB 1.774 39.541 38.000 -0.387 0.000 1.243 189 I HN 0.611 nan 8.210 nan 0.000 0.425 190 E N 6.976 127.168 120.200 -0.012 0.000 2.180 190 E HA 0.225 4.575 4.350 -0.001 0.000 0.283 190 E C -0.762 175.906 176.600 0.114 0.000 1.061 190 E CA -0.395 56.028 56.400 0.039 0.000 0.861 190 E CB 0.844 30.555 29.700 0.018 0.000 1.056 190 E HN 0.322 nan 8.360 nan 0.000 0.407 191 I N 6.981 127.613 120.570 0.103 0.000 2.312 191 I HA 0.172 4.341 4.170 -0.001 0.000 0.291 191 I C -1.751 174.408 176.117 0.071 0.000 1.031 191 I CA -2.405 58.955 61.300 0.099 0.000 1.293 191 I CB 0.335 38.359 38.000 0.039 0.000 1.403 191 I HN 0.148 nan 8.210 nan 0.000 0.484 192 P HA 0.074 nan 4.420 nan 0.000 0.267 192 P C 0.268 177.616 177.300 0.079 0.000 1.200 192 P CA -0.091 63.059 63.100 0.083 0.000 0.772 192 P CB 0.755 32.539 31.700 0.140 0.000 0.855 193 G N 2.500 111.337 108.800 0.060 0.000 2.634 193 G HA2 0.298 4.257 3.960 -0.001 0.000 0.255 193 G HA3 0.298 4.257 3.960 -0.001 0.000 0.255 193 G C -2.457 172.479 174.900 0.059 0.000 1.205 193 G CA -1.106 44.024 45.100 0.049 0.000 0.884 193 G HN 0.360 nan 8.290 nan 0.000 0.549 194 P HA 0.062 nan 4.420 nan 0.000 0.261 194 P C -0.182 176.889 177.300 -0.382 0.000 1.173 194 P CA 0.811 63.748 63.100 -0.271 0.000 0.760 194 P CB 0.338 31.947 31.700 -0.152 0.000 0.783 195 H N 0.773 119.353 119.070 -0.816 0.000 3.054 195 H HA 0.504 5.060 4.556 -0.001 0.000 0.271 195 H C -1.393 173.045 175.328 -1.484 0.000 1.551 195 H CA -0.770 54.702 56.048 -0.960 0.000 1.196 195 H CB 0.319 29.788 29.762 -0.489 0.000 1.867 195 H HN 0.158 nan 8.280 nan 0.000 0.637 196 F N -0.192 119.411 119.950 -0.579 0.000 2.577 196 F HA 0.551 5.077 4.527 -0.002 0.000 0.318 196 F C -0.293 175.178 175.800 -0.548 0.000 1.065 196 F CA -1.085 56.490 58.000 -0.708 0.000 0.929 196 F CB 2.497 40.948 39.000 -0.915 0.000 1.237 196 F HN 0.233 nan 8.300 nan 0.000 0.468 197 V N 1.262 121.018 119.914 -0.263 0.000 2.444 197 V HA 0.371 4.490 4.120 -0.001 0.000 0.294 197 V C -0.368 175.585 176.094 -0.236 0.000 1.022 197 V CA -0.789 61.367 62.300 -0.240 0.000 0.850 197 V CB 1.571 33.290 31.823 -0.173 0.000 0.992 197 V HN 0.810 nan 8.190 nan 0.000 0.426 198 T N 6.778 121.110 114.554 -0.370 0.000 2.794 198 T HA 0.603 4.952 4.350 -0.001 0.000 0.296 198 T C -0.138 174.319 174.700 -0.405 0.000 0.949 198 T CA 0.221 62.059 62.100 -0.437 0.000 1.101 198 T CB 0.275 68.659 68.868 -0.805 0.000 0.905 198 T HN 0.421 nan 8.240 nan 0.000 0.516 199 I N 4.254 124.683 120.570 -0.235 0.000 2.447 199 I HA 0.464 4.633 4.170 -0.001 0.000 0.287 199 I C -0.737 175.317 176.117 -0.105 0.000 1.023 199 I CA -0.833 60.376 61.300 -0.152 0.000 1.083 199 I CB 1.625 39.541 38.000 -0.140 0.000 1.245 199 I HN 0.466 nan 8.210 nan 0.000 0.434 200 I N 5.374 125.909 120.570 -0.057 0.000 2.436 200 I HA 0.496 4.665 4.170 -0.001 0.000 0.289 200 I C -0.358 175.743 176.117 -0.026 0.000 1.010 200 I CA -0.108 61.172 61.300 -0.032 0.000 1.098 200 I CB 2.160 40.161 38.000 0.003 0.000 1.266 200 I HN 0.450 nan 8.210 nan 0.000 0.434 201 T N 4.390 118.931 114.554 -0.021 0.000 2.893 201 T HA 0.639 4.988 4.350 -0.001 0.000 0.293 201 T C -0.865 173.840 174.700 0.009 0.000 1.027 201 T CA -0.940 61.154 62.100 -0.008 0.000 0.988 201 T CB 2.066 70.947 68.868 0.022 0.000 1.043 201 T HN 0.417 nan 8.240 nan 0.000 0.461 202 K N 2.151 122.554 120.400 0.005 0.000 2.513 202 K HA 0.406 4.725 4.320 -0.001 0.000 0.251 202 K C -1.290 175.312 176.600 0.005 0.000 0.939 202 K CA -0.450 55.844 56.287 0.012 0.000 0.793 202 K CB 1.591 34.092 32.500 0.001 0.000 1.241 202 K HN 0.557 nan 8.250 nan 0.000 0.431 203 Q N 3.652 123.459 119.800 0.012 0.000 2.245 203 Q HA 0.572 4.911 4.340 -0.001 0.000 0.256 203 Q C -0.678 175.289 176.000 -0.055 0.000 0.942 203 Q CA -0.736 55.051 55.803 -0.027 0.000 0.896 203 Q CB 1.861 30.585 28.738 -0.024 0.000 1.272 203 Q HN 0.553 nan 8.270 nan 0.000 0.442 204 M N 1.249 120.796 119.600 -0.090 0.000 2.591 204 M HA 0.517 4.996 4.480 -0.001 0.000 0.306 204 M C -0.865 175.328 176.300 -0.178 0.000 1.190 204 M CA -0.477 54.765 55.300 -0.097 0.000 0.889 204 M CB 2.564 35.132 32.600 -0.053 0.000 1.728 204 M HN 0.286 nan 8.290 nan 0.000 0.458 205 R N 0.928 121.323 120.500 -0.174 0.000 2.494 205 R HA 0.549 4.888 4.340 -0.001 0.000 0.305 205 R C -1.482 174.761 176.300 -0.096 0.000 0.959 205 R CA -0.883 55.067 56.100 -0.250 0.000 0.864 205 R CB 1.184 31.330 30.300 -0.257 0.000 1.159 205 R HN 0.741 nan 8.270 nan 0.000 0.446 206 D N -0.185 120.215 120.400 0.001 0.000 2.374 206 D HA 0.244 4.883 4.640 -0.001 0.000 0.239 206 D C 0.250 176.624 176.300 0.122 0.000 0.991 206 D CA -0.847 53.199 54.000 0.076 0.000 0.960 206 D CB 1.266 42.119 40.800 0.088 0.000 1.284 206 D HN 0.188 nan 8.370 nan 0.000 0.512 207 T N -0.878 113.713 114.554 0.062 0.000 3.055 207 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 207 T C 1.793 176.510 174.700 0.029 0.000 1.111 207 T CA 0.919 63.048 62.100 0.048 0.000 1.118 207 T CB -0.232 68.649 68.868 0.021 0.000 0.909 207 T HN 0.499 nan 8.240 nan 0.000 0.501 208 S N 1.830 117.536 115.700 0.010 0.000 2.414 208 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 208 S C 0.843 175.388 174.600 -0.092 0.000 1.041 208 S CA 1.233 59.403 58.200 -0.049 0.000 1.114 208 S CB -0.573 62.578 63.200 -0.082 0.000 1.064 208 S HN 0.440 nan 8.310 nan 0.000 0.420 209 D N 0.669 120.950 120.400 -0.198 0.000 2.312 209 D HA 0.216 4.856 4.640 -0.001 0.000 0.252 209 D C 0.668 176.896 176.300 -0.119 0.000 1.150 209 D CA -0.217 53.617 54.000 -0.277 0.000 0.870 209 D CB 1.214 41.629 40.800 -0.641 0.000 1.153 209 D HN 0.261 nan 8.370 nan 0.000 0.457 210 K N 3.070 123.451 120.400 -0.032 0.000 2.365 210 K HA 0.047 4.366 4.320 -0.001 0.000 0.197 210 K C 0.755 177.404 176.600 0.082 0.000 1.042 210 K CA 0.111 56.421 56.287 0.039 0.000 0.987 210 K CB 0.299 32.814 32.500 0.025 0.000 0.779 210 K HN 0.363 nan 8.250 nan 0.000 0.484 211 R N 1.735 122.277 120.500 0.071 0.000 2.738 211 R HA 0.014 4.353 4.340 -0.001 0.000 0.268 211 R C 0.123 176.564 176.300 0.236 0.000 1.062 211 R CA -0.452 55.720 56.100 0.120 0.000 1.158 211 R CB 0.143 30.494 30.300 0.084 0.000 1.046 211 R HN -0.044 nan 8.270 nan 0.000 0.493 212 D N 2.198 122.727 120.400 0.215 0.000 2.412 212 D HA -0.032 4.607 4.640 -0.001 0.000 0.257 212 D C -0.510 175.976 176.300 0.309 0.000 1.217 212 D CA 0.780 54.937 54.000 0.262 0.000 0.897 212 D CB 0.187 41.159 40.800 0.286 0.000 1.132 212 D HN 0.552 nan 8.370 nan 0.000 0.493 213 H N 0.757 119.779 119.070 -0.080 0.000 3.003 213 H HA 0.527 5.082 4.556 -0.001 0.000 0.327 213 H C -1.431 173.448 175.328 -0.748 0.000 1.353 213 H CA -0.931 54.891 56.048 -0.378 0.000 1.142 213 H CB 0.401 30.073 29.762 -0.149 0.000 1.864 213 H HN 0.102 nan 8.280 nan 0.000 0.529 214 V N -1.322 117.954 119.914 -1.063 0.000 2.960 214 V HA 0.621 4.740 4.120 -0.001 0.000 0.315 214 V C -0.192 175.768 176.094 -0.224 0.000 1.087 214 V CA -0.854 60.979 62.300 -0.777 0.000 0.982 214 V CB 1.396 32.737 31.823 -0.803 0.000 1.039 214 V HN 0.955 nan 8.190 nan 0.000 0.437 215 C N 3.503 122.736 119.300 -0.112 0.000 2.298 215 C HA 0.703 5.162 4.460 -0.001 0.000 0.323 215 C C -0.308 174.666 174.990 -0.027 0.000 1.284 215 C CA -0.013 59.022 59.018 0.028 0.000 1.577 215 C CB 0.308 28.082 27.740 0.058 0.000 2.249 215 C HN 1.129 nan 8.230 nan 0.000 0.497 216 Q N 5.197 124.999 119.800 0.004 0.000 2.333 216 Q HA 0.530 4.869 4.340 -0.001 0.000 0.267 216 Q C -0.748 175.231 176.000 -0.034 0.000 1.012 216 Q CA -0.518 55.279 55.803 -0.011 0.000 0.824 216 Q CB 1.240 29.987 28.738 0.015 0.000 1.290 216 Q HN 0.889 nan 8.270 nan 0.000 0.449 217 R N 2.554 123.020 120.500 -0.056 0.000 2.514 217 R HA 0.364 4.703 4.340 -0.001 0.000 0.301 217 R C -1.369 174.844 176.300 -0.145 0.000 0.962 217 R CA -0.335 55.702 56.100 -0.104 0.000 0.882 217 R CB 1.572 31.843 30.300 -0.049 0.000 1.143 217 R HN 0.761 nan 8.270 nan 0.000 0.452 218 E N 3.520 123.553 120.200 -0.279 0.000 2.246 218 E HA 0.292 4.641 4.350 -0.001 0.000 0.266 218 E C -1.652 174.872 176.600 -0.126 0.000 0.880 218 E CA -0.827 55.434 56.400 -0.232 0.000 0.762 218 E CB 2.062 31.550 29.700 -0.353 0.000 1.180 218 E HN 0.328 nan 8.360 nan 0.000 0.416 219 V N 2.998 122.908 119.914 -0.006 0.000 2.394 219 V HA 0.765 4.884 4.120 -0.001 0.000 0.282 219 V C -0.300 175.862 176.094 0.113 0.000 1.031 219 V CA -0.386 61.974 62.300 0.100 0.000 0.881 219 V CB 1.062 32.959 31.823 0.124 0.000 0.982 219 V HN 0.763 nan 8.190 nan 0.000 0.451 220 A N 5.740 128.674 122.820 0.191 0.000 2.381 220 A HA 0.919 5.239 4.320 -0.001 0.000 0.299 220 A C -1.291 176.409 177.584 0.193 0.000 1.049 220 A CA -0.539 51.562 52.037 0.107 0.000 0.715 220 A CB 1.302 20.385 19.000 0.138 0.000 1.222 220 A HN 1.147 nan 8.150 nan 0.000 0.428 221 Y N -0.411 119.905 120.300 0.027 0.000 2.519 221 Y HA 0.788 5.338 4.550 -0.001 0.000 0.336 221 Y C -0.089 175.749 175.900 -0.105 0.000 1.089 221 Y CA -1.019 57.067 58.100 -0.025 0.000 1.025 221 Y CB 0.897 39.353 38.460 -0.007 0.000 1.318 221 Y HN 0.959 nan 8.280 nan 0.000 0.452 222 A N 2.733 125.410 122.820 -0.239 0.000 2.340 222 A HA 0.717 5.036 4.320 -0.001 0.000 0.268 222 A C -0.744 176.791 177.584 -0.081 0.000 1.100 222 A CA 0.220 51.970 52.037 -0.478 0.000 0.803 222 A CB -0.300 17.787 19.000 -1.521 0.000 1.043 222 A HN 1.197 nan 8.150 nan 0.000 0.488 223 H N -1.232 117.791 119.070 -0.077 0.000 3.014 223 H HA 0.722 5.277 4.556 -0.002 0.000 0.337 223 H C -0.483 174.919 175.328 0.125 0.000 1.320 223 H CA -0.206 55.859 56.048 0.029 0.000 1.128 223 H CB 0.754 30.574 29.762 0.096 0.000 1.862 223 H HN 0.684 nan 8.280 nan 0.000 0.536 224 S N 0.398 116.209 115.700 0.185 0.000 2.798 224 S HA 0.765 5.235 4.470 -0.001 0.000 0.312 224 S C -0.237 174.540 174.600 0.295 0.000 1.122 224 S CA -0.271 58.042 58.200 0.187 0.000 0.949 224 S CB 1.470 64.716 63.200 0.077 0.000 1.235 224 S HN 1.266 nan 8.310 nan 0.000 0.552 225 V N -1.879 118.187 119.914 0.252 0.000 2.715 225 V HA 0.710 4.829 4.120 -0.001 0.000 0.310 225 V C -2.747 173.409 176.094 0.103 0.000 1.054 225 V CA -2.323 60.074 62.300 0.162 0.000 0.928 225 V CB 0.543 32.434 31.823 0.112 0.000 1.007 225 V HN 0.881 nan 8.190 nan 0.000 0.437 226 P HA 0.096 nan 4.420 nan 0.000 0.257 226 P C -0.406 176.923 177.300 0.050 0.000 1.162 226 P CA 0.301 63.429 63.100 0.047 0.000 0.762 226 P CB 0.307 32.025 31.700 0.030 0.000 0.753 227 R N 3.039 123.567 120.500 0.047 0.000 2.531 227 R HA 0.455 4.794 4.340 -0.001 0.000 0.273 227 R C 0.403 176.724 176.300 0.034 0.000 1.070 227 R CA -0.608 55.518 56.100 0.044 0.000 1.112 227 R CB 0.336 30.662 30.300 0.042 0.000 1.049 227 R HN 0.553 nan 8.270 nan 0.000 0.508 228 I N 0.553 121.142 120.570 0.032 0.000 2.336 228 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 228 I C 0.497 176.628 176.117 0.022 0.000 0.991 228 I CA -0.660 60.655 61.300 0.025 0.000 1.227 228 I CB 2.168 40.181 38.000 0.023 0.000 1.366 228 I HN 0.726 nan 8.210 nan 0.000 0.466 229 T N 0.891 115.456 114.554 0.019 0.000 3.081 229 T HA 0.448 4.797 4.350 -0.001 0.000 0.250 229 T C 0.733 175.442 174.700 0.015 0.000 1.100 229 T CA 0.516 62.627 62.100 0.017 0.000 1.038 229 T CB -0.175 68.703 68.868 0.015 0.000 0.962 229 T HN 0.994 nan 8.240 nan 0.000 0.516 230 S N -0.190 115.519 115.700 0.014 0.000 2.615 230 S HA 0.757 5.226 4.470 -0.001 0.000 0.268 230 S C 0.050 174.658 174.600 0.013 0.000 1.146 230 S CA -0.530 57.678 58.200 0.013 0.000 0.818 230 S CB 0.221 63.428 63.200 0.011 0.000 1.111 230 S HN 0.545 nan 8.310 nan 0.000 0.465 231 A N 0.504 123.331 122.820 0.012 0.000 2.734 231 A HA 0.647 4.966 4.320 -0.001 0.000 0.279 231 A C 0.871 178.461 177.584 0.009 0.000 1.386 231 A CA 0.613 52.657 52.037 0.011 0.000 0.987 231 A CB -1.885 17.122 19.000 0.012 0.000 1.041 231 A HN 2.145 nan 8.150 nan 0.000 0.569 232 I N 0.000 120.575 120.570 0.009 0.000 2.984 232 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 232 I CA 0.000 61.304 61.300 0.007 0.000 1.566 232 I CB 0.000 38.004 38.000 0.006 0.000 1.214 232 I HN 0.000 nan 8.210 nan 0.000 0.494