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 3gl4_1_A 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 IG 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 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 2 E CB 0.000 29.657 29.700 -0.073 0.000 0.812 3 G N 0.784 109.587 108.800 0.005 0.000 2.176 3 G HA2 -0.284 3.865 3.960 0.315 0.000 0.252 3 G HA3 -0.284 3.865 3.960 0.315 0.000 0.252 3 G C 0.849 175.767 174.900 0.030 0.000 1.024 3 G CA 0.646 45.756 45.100 0.016 0.000 0.755 3 G HN 0.511 nan 8.290 nan 0.000 0.507 4 G N 0.271 109.104 108.800 0.055 0.000 2.417 4 G HA2 0.213 4.362 3.960 0.315 0.000 0.212 4 G HA3 0.213 4.362 3.960 0.315 0.000 0.212 4 G C 0.038 175.057 174.900 0.197 0.000 1.187 4 G CA 1.200 46.372 45.100 0.121 0.000 0.804 4 G HN 0.462 nan 8.290 nan 0.000 0.534 5 P HA -0.053 nan 4.420 nan 0.000 0.219 5 P C 2.074 179.498 177.300 0.207 0.000 1.146 5 P CA 1.712 64.962 63.100 0.250 0.000 0.808 5 P CB -0.059 31.722 31.700 0.135 0.000 0.779 6 A N -0.350 122.532 122.820 0.103 0.000 1.883 6 A HA -0.201 4.308 4.320 0.315 0.000 0.217 6 A C 2.116 179.710 177.584 0.017 0.000 1.186 6 A CA 1.672 53.740 52.037 0.051 0.000 0.624 6 A CB -1.699 17.310 19.000 0.016 0.000 0.822 6 A HN 0.137 nan 8.150 nan 0.000 0.444 7 L N -2.109 119.079 121.223 -0.058 0.000 2.043 7 L HA -0.194 4.335 4.340 0.315 0.000 0.212 7 L C 2.189 178.932 176.870 -0.211 0.000 1.075 7 L CA 1.419 56.129 54.840 -0.217 0.000 0.752 7 L CB -0.750 41.046 42.059 -0.439 0.000 0.891 7 L HN 0.347 nan 8.230 nan 0.000 0.432 8 F N -0.323 119.658 119.950 0.052 0.000 2.771 8 F HA -0.070 4.631 4.527 0.290 0.000 0.299 8 F C 2.336 178.343 175.800 0.345 0.000 1.177 8 F CA 0.470 58.582 58.000 0.187 0.000 1.450 8 F CB -0.599 38.496 39.000 0.159 0.000 1.114 8 F HN 0.095 nan 8.300 nan 0.000 0.587 9 Q N 0.002 119.971 119.800 0.282 0.000 2.488 9 Q HA -0.033 4.496 4.340 0.315 0.000 0.211 9 Q C 0.842 176.764 176.000 -0.130 0.000 0.967 9 Q CA 0.419 56.256 55.803 0.056 0.000 0.926 9 Q CB 0.082 28.771 28.738 -0.081 0.000 0.992 9 Q HN 0.362 nan 8.270 nan 0.000 0.506 10 S N -0.587 115.140 115.700 0.046 0.000 2.745 10 S HA 0.338 4.997 4.470 0.315 0.000 0.292 10 S C -0.570 174.136 174.600 0.177 0.000 1.133 10 S CA -1.158 57.063 58.200 0.035 0.000 0.998 10 S CB 1.283 64.488 63.200 0.008 0.000 1.087 10 S HN -0.083 nan 8.310 nan 0.000 0.551 11 D N 1.401 121.878 120.400 0.129 0.000 2.317 11 D HA 0.404 5.233 4.640 0.315 0.000 0.252 11 D C 0.006 176.405 176.300 0.165 0.000 1.174 11 D CA 0.226 54.332 54.000 0.175 0.000 0.866 11 D CB 0.489 41.351 40.800 0.103 0.000 1.127 11 D HN 0.466 nan 8.370 nan 0.000 0.467 12 M N 0.717 120.440 119.600 0.204 0.000 2.753 12 M HA 0.471 5.140 4.480 0.315 0.000 0.299 12 M C 0.644 177.053 176.300 0.182 0.000 1.219 12 M CA -0.813 54.594 55.300 0.178 0.000 0.900 12 M CB 1.809 34.571 32.600 0.269 0.000 1.628 12 M HN 0.277 nan 8.290 nan 0.000 0.502 13 T N -1.291 113.413 114.554 0.251 0.000 2.883 13 T HA 0.890 5.429 4.350 0.315 0.000 0.284 13 T C -0.929 174.074 174.700 0.505 0.000 1.041 13 T CA -0.709 61.551 62.100 0.266 0.000 1.007 13 T CB 1.845 70.771 68.868 0.096 0.000 1.220 13 T HN 0.649 nan 8.240 nan 0.000 0.552 14 F N -1.711 118.403 119.950 0.274 0.000 2.654 14 F HA 0.899 5.582 4.527 0.260 0.000 0.308 14 F C -1.253 174.660 175.800 0.188 0.000 1.108 14 F CA -1.278 56.895 58.000 0.287 0.000 0.957 14 F CB 1.673 40.932 39.000 0.432 0.000 1.309 14 F HN 0.797 nan 8.300 nan 0.000 0.446 15 K N 2.541 123.111 120.400 0.282 0.000 2.482 15 K HA 0.796 5.305 4.320 0.315 0.000 0.251 15 K C -2.012 174.603 176.600 0.025 0.000 0.936 15 K CA -0.498 55.810 56.287 0.035 0.000 0.791 15 K CB 1.787 34.291 32.500 0.006 0.000 1.213 15 K HN 0.796 nan 8.250 nan 0.000 0.428 16 I N 4.303 124.759 120.570 -0.190 0.000 2.533 16 I HA 0.460 4.819 4.170 0.315 0.000 0.290 16 I C -1.125 174.761 176.117 -0.385 0.000 1.056 16 I CA -0.805 60.438 61.300 -0.096 0.000 1.057 16 I CB 1.478 39.566 38.000 0.146 0.000 1.240 16 I HN 0.436 nan 8.210 nan 0.000 0.423 17 F N 6.351 126.352 119.950 0.086 0.000 2.460 17 F HA 0.582 5.247 4.527 0.230 0.000 0.341 17 F C -0.109 175.698 175.800 0.012 0.000 1.130 17 F CA -0.504 57.528 58.000 0.053 0.000 0.962 17 F CB 1.321 40.342 39.000 0.034 0.000 1.171 17 F HN 0.155 nan 8.300 nan 0.000 0.436 18 I N 2.612 123.277 120.570 0.159 0.000 2.404 18 I HA 0.270 4.629 4.170 0.315 0.000 0.293 18 I C -0.959 175.146 176.117 -0.020 0.000 0.992 18 I CA -0.554 60.777 61.300 0.052 0.000 1.149 18 I CB 1.797 39.839 38.000 0.070 0.000 1.315 18 I HN 0.452 nan 8.210 nan 0.000 0.446 19 D N 5.210 125.547 120.400 -0.105 0.000 2.441 19 D HA 0.533 5.362 4.640 0.315 0.000 0.231 19 D C -0.212 175.858 176.300 -0.384 0.000 1.073 19 D CA -0.077 53.807 54.000 -0.193 0.000 0.850 19 D CB 1.391 42.128 40.800 -0.105 0.000 1.062 19 D HN 0.638 nan 8.370 nan 0.000 0.524 20 G N 2.493 110.803 108.800 -0.816 0.000 2.473 20 G HA2 0.610 4.759 3.960 0.315 0.000 0.321 20 G HA3 0.610 4.759 3.960 0.315 0.000 0.321 20 G C -1.053 173.279 174.900 -0.946 0.000 1.200 20 G CA -0.823 43.500 45.100 -1.295 0.000 0.963 20 G HN 0.512 nan 8.290 nan 0.000 0.483 21 E N -1.134 118.823 120.200 -0.405 0.000 2.331 21 E HA 0.583 5.122 4.350 0.315 0.000 0.275 21 E C -2.039 174.666 176.600 0.175 0.000 0.895 21 E CA -1.007 55.356 56.400 -0.062 0.000 0.753 21 E CB 2.697 32.369 29.700 -0.046 0.000 1.216 21 E HN 0.564 nan 8.360 nan 0.000 0.434 22 V N 4.023 124.064 119.914 0.211 0.000 2.524 22 V HA 0.369 4.678 4.120 0.315 0.000 0.297 22 V C -0.664 175.476 176.094 0.076 0.000 1.035 22 V CA -0.333 62.036 62.300 0.115 0.000 0.867 22 V CB 0.554 32.359 31.823 -0.030 0.000 1.004 22 V HN 1.019 nan 8.190 nan 0.000 0.426 23 N N 4.929 123.695 118.700 0.111 0.000 2.735 23 N HA -0.207 4.722 4.740 0.315 0.000 0.248 23 N C 0.989 176.535 175.510 0.060 0.000 1.083 23 N CA 0.682 53.785 53.050 0.090 0.000 0.703 23 N CB -0.968 37.563 38.487 0.072 0.000 1.005 23 N HN 1.666 nan 8.380 nan 0.000 0.550 24 G N -0.099 108.738 108.800 0.062 0.000 2.179 24 G HA2 -0.386 3.763 3.960 0.315 0.000 0.260 24 G HA3 -0.386 3.763 3.960 0.315 0.000 0.260 24 G C -0.173 174.749 174.900 0.037 0.000 0.977 24 G CA 0.698 45.823 45.100 0.042 0.000 0.641 24 G HN 0.648 nan 8.290 nan 0.000 0.533 25 Q N 0.716 120.546 119.800 0.051 0.000 2.347 25 Q HA 0.538 5.067 4.340 0.315 0.000 0.262 25 Q C 0.036 176.092 176.000 0.093 0.000 0.980 25 Q CA -0.921 54.915 55.803 0.054 0.000 0.867 25 Q CB 0.625 29.387 28.738 0.040 0.000 1.242 25 Q HN 0.094 nan 8.270 nan 0.000 0.453 26 K N 3.823 124.255 120.400 0.054 0.000 2.326 26 K HA 0.257 4.766 4.320 0.315 0.000 0.275 26 K C -0.451 176.215 176.600 0.109 0.000 1.018 26 K CA 0.092 56.387 56.287 0.012 0.000 0.962 26 K CB 0.345 32.829 32.500 -0.028 0.000 0.953 26 K HN 0.557 nan 8.250 nan 0.000 0.475 27 F N -2.091 117.827 119.950 -0.053 0.000 2.626 27 F HA 0.561 5.276 4.527 0.313 0.000 0.311 27 F C -0.751 175.025 175.800 -0.039 0.000 1.088 27 F CA -0.905 57.058 58.000 -0.063 0.000 0.949 27 F CB 1.697 40.625 39.000 -0.121 0.000 1.322 27 F HN 0.186 nan 8.300 nan 0.000 0.461 28 T N 3.328 117.978 114.554 0.160 0.000 2.886 28 T HA 0.672 5.211 4.350 0.315 0.000 0.292 28 T C -0.857 173.967 174.700 0.206 0.000 1.012 28 T CA -0.439 61.720 62.100 0.097 0.000 0.982 28 T CB 1.567 70.479 68.868 0.073 0.000 1.018 28 T HN 0.613 nan 8.240 nan 0.000 0.451 29 I N 2.556 123.246 120.570 0.201 0.000 2.498 29 I HA 0.555 4.914 4.170 0.315 0.000 0.290 29 I C -0.723 175.499 176.117 0.175 0.000 1.032 29 I CA -1.094 60.344 61.300 0.230 0.000 1.073 29 I CB 2.098 40.259 38.000 0.269 0.000 1.251 29 I HN 0.275 nan 8.210 nan 0.000 0.426 30 V N 4.872 124.876 119.914 0.151 0.000 2.628 30 V HA 0.866 5.174 4.120 0.315 0.000 0.306 30 V C -0.070 176.039 176.094 0.025 0.000 1.045 30 V CA -0.440 61.878 62.300 0.030 0.000 0.905 30 V CB 1.723 33.557 31.823 0.018 0.000 0.997 30 V HN 0.846 nan 8.190 nan 0.000 0.436 31 A N 3.344 126.128 122.820 -0.060 0.000 2.539 31 A HA 0.921 5.430 4.320 0.315 0.000 0.296 31 A C -1.522 176.023 177.584 -0.064 0.000 1.073 31 A CA -0.607 51.438 52.037 0.012 0.000 0.700 31 A CB 1.846 20.922 19.000 0.126 0.000 1.296 31 A HN 0.862 nan 8.150 nan 0.000 0.405 32 D N -0.051 120.305 120.400 -0.073 0.000 2.596 32 D HA 0.770 5.599 4.640 0.315 0.000 0.234 32 D C -0.092 175.941 176.300 -0.445 0.000 1.181 32 D CA 0.085 53.927 54.000 -0.265 0.000 0.856 32 D CB 1.639 42.334 40.800 -0.176 0.000 1.498 32 D HN 1.221 nan 8.370 nan 0.000 0.446 33 G N -1.034 107.158 108.800 -1.014 0.000 2.490 33 G HA2 0.498 4.647 3.960 0.315 0.000 0.308 33 G HA3 0.498 4.647 3.960 0.315 0.000 0.308 33 G C -1.715 172.817 174.900 -0.612 0.000 1.286 33 G CA -0.520 44.137 45.100 -0.738 0.000 0.825 33 G HN 0.588 nan 8.290 nan 0.000 0.479 34 S N -1.431 114.280 115.700 0.019 0.000 2.569 34 S HA 0.749 5.408 4.470 0.315 0.000 0.280 34 S C -1.133 173.645 174.600 0.296 0.000 1.111 34 S CA -0.100 58.207 58.200 0.178 0.000 0.887 34 S CB 1.808 65.057 63.200 0.081 0.000 1.095 34 S HN 1.292 nan 8.310 nan 0.000 0.476 35 S N 3.025 118.756 115.700 0.052 0.000 2.496 35 S HA 0.365 5.024 4.470 0.315 0.000 0.221 35 S C -1.113 173.576 174.600 0.147 0.000 1.260 35 S CA -0.649 57.514 58.200 -0.061 0.000 1.181 35 S CB 0.012 62.636 63.200 -0.960 0.000 1.136 35 S HN 0.653 nan 8.310 nan 0.000 0.467 36 K N 2.788 123.268 120.400 0.132 0.000 2.412 36 K HA 0.105 4.614 4.320 0.315 0.000 0.281 36 K C 0.049 176.572 176.600 -0.128 0.000 1.027 36 K CA -0.158 56.169 56.287 0.067 0.000 0.989 36 K CB 0.303 32.838 32.500 0.058 0.000 0.935 36 K HN 0.610 nan 8.250 nan 0.000 0.475 37 F N 5.851 125.512 119.950 -0.482 0.000 2.623 37 F HA -0.068 4.645 4.527 0.310 0.000 0.381 37 F C -1.098 174.559 175.800 -0.238 0.000 1.081 37 F CA -1.005 56.645 58.000 -0.584 0.000 1.293 37 F CB 0.609 39.412 39.000 -0.328 0.000 1.006 37 F HN 0.489 nan 8.300 nan 0.000 0.578 38 P HA 0.051 nan 4.420 nan 0.000 0.253 38 P C -0.606 176.336 177.300 -0.597 0.000 1.459 38 P CA 0.380 62.630 63.100 -1.416 0.000 0.908 38 P CB -0.242 30.835 31.700 -1.038 0.000 1.470 39 H N -0.635 118.329 119.070 -0.176 0.000 1.452 39 H HA -0.163 4.589 4.556 0.326 0.000 0.090 39 H C 1.428 176.785 175.328 0.047 0.000 1.182 39 H CA 1.002 57.022 56.048 -0.046 0.000 1.901 39 H CB -1.895 27.862 29.762 -0.009 0.000 2.257 39 H HN 0.324 nan 8.280 nan 0.000 0.961 40 G N 0.200 109.205 108.800 0.342 0.000 2.184 40 G HA2 -0.262 3.887 3.960 0.315 0.000 0.264 40 G HA3 -0.262 3.887 3.960 0.315 0.000 0.264 40 G C 0.019 175.090 174.900 0.284 0.000 0.975 40 G CA 1.269 46.556 45.100 0.313 0.000 0.642 40 G HN 0.926 nan 8.290 nan 0.000 0.536 41 D N -0.172 120.404 120.400 0.294 0.000 2.714 41 D HA 0.460 5.289 4.640 0.315 0.000 0.264 41 D C 0.034 176.467 176.300 0.222 0.000 1.231 41 D CA -0.760 53.343 54.000 0.171 0.000 0.802 41 D CB -0.465 40.390 40.800 0.092 0.000 1.319 41 D HN 0.343 nan 8.370 nan 0.000 0.528 42 F N 0.004 120.016 119.950 0.103 0.000 2.470 42 F HA 0.644 5.365 4.527 0.325 0.000 0.329 42 F C -0.120 175.790 175.800 0.184 0.000 1.072 42 F CA -0.995 57.090 58.000 0.142 0.000 0.989 42 F CB 0.898 39.989 39.000 0.152 0.000 1.193 42 F HN -0.133 nan 8.300 nan 0.000 0.481 43 N N 0.383 119.275 118.700 0.321 0.000 2.362 43 N HA 0.704 5.633 4.740 0.315 0.000 0.299 43 N C -1.967 173.782 175.510 0.397 0.000 1.170 43 N CA -1.097 52.091 53.050 0.230 0.000 0.825 43 N CB 2.849 41.417 38.487 0.135 0.000 1.299 43 N HN 0.574 nan 8.380 nan 0.000 0.502 44 V N 1.115 121.209 119.914 0.300 0.000 2.760 44 V HA 0.239 4.548 4.120 0.315 0.000 0.309 44 V C -1.287 174.907 176.094 0.167 0.000 1.077 44 V CA -0.546 61.941 62.300 0.310 0.000 0.910 44 V CB 1.834 33.962 31.823 0.509 0.000 1.008 44 V HN 0.743 nan 8.190 nan 0.000 0.424 45 H N 5.288 124.376 119.070 0.031 0.000 2.504 45 H HA 0.756 5.499 4.556 0.311 0.000 0.322 45 H C -0.432 174.902 175.328 0.011 0.000 1.055 45 H CA 0.136 56.184 56.048 0.001 0.000 1.231 45 H CB 1.684 31.424 29.762 -0.037 0.000 1.417 45 H HN 0.878 nan 8.280 nan 0.000 0.472 46 A N 5.192 127.796 122.820 -0.360 0.000 2.330 46 A HA 0.583 5.092 4.320 0.315 0.000 0.327 46 A C -1.015 176.439 177.584 -0.217 0.000 1.155 46 A CA -0.603 51.333 52.037 -0.169 0.000 0.803 46 A CB 1.387 20.343 19.000 -0.073 0.000 1.208 46 A HN 0.453 nan 8.150 nan 0.000 0.477 47 V N 1.480 121.451 119.914 0.095 0.000 2.638 47 V HA 0.299 4.607 4.120 0.315 0.000 0.306 47 V C -0.313 176.002 176.094 0.369 0.000 1.052 47 V CA -0.730 61.696 62.300 0.211 0.000 0.885 47 V CB 1.638 33.561 31.823 0.167 0.000 0.999 47 V HN 1.094 nan 8.190 nan 0.000 0.424 48 C N 4.501 124.078 119.300 0.462 0.000 2.442 48 C HA 0.271 4.920 4.460 0.315 0.000 0.362 48 C C 1.690 176.801 174.990 0.202 0.000 1.242 48 C CA -0.005 59.194 59.018 0.302 0.000 1.741 48 C CB -0.687 27.175 27.740 0.204 0.000 2.378 48 C HN 1.126 nan 8.230 nan 0.000 0.549 49 E N 2.741 123.045 120.200 0.173 0.000 2.347 49 E HA -0.108 4.431 4.350 0.315 0.000 0.196 49 E C 1.141 177.807 176.600 0.108 0.000 1.008 49 E CA 1.298 57.780 56.400 0.136 0.000 0.852 49 E CB 0.191 29.970 29.700 0.132 0.000 0.783 49 E HN 0.859 nan 8.360 nan 0.000 0.505 50 T N -2.256 112.363 114.554 0.107 0.000 3.287 50 T HA 0.532 5.071 4.350 0.315 0.000 0.253 50 T C 0.970 175.711 174.700 0.068 0.000 0.975 50 T CA -0.052 62.097 62.100 0.082 0.000 0.912 50 T CB 0.584 69.505 68.868 0.088 0.000 1.071 50 T HN 0.351 nan 8.240 nan 0.000 0.578 51 G N 1.913 110.760 108.800 0.078 0.000 4.257 51 G HA2 -0.247 3.902 3.960 0.315 0.000 0.270 51 G HA3 -0.247 3.902 3.960 0.315 0.000 0.270 51 G C -0.250 174.692 174.900 0.069 0.000 1.717 51 G CA -0.045 45.096 45.100 0.067 0.000 1.170 51 G HN 0.866 nan 8.290 nan 0.000 0.642 52 K N 0.667 121.087 120.400 0.034 0.000 2.358 52 K HA 0.741 5.250 4.320 0.315 0.000 0.260 52 K C -0.347 176.205 176.600 -0.079 0.000 0.956 52 K CA -0.808 55.484 56.287 0.008 0.000 0.834 52 K CB 1.459 33.959 32.500 -0.000 0.000 1.102 52 K HN 0.665 nan 8.250 nan 0.000 0.431 53 L N 6.779 127.901 121.223 -0.167 0.000 2.455 53 L HA 0.308 4.836 4.340 0.315 0.000 0.272 53 L C -1.782 174.860 176.870 -0.381 0.000 1.174 53 L CA -0.965 53.621 54.840 -0.423 0.000 0.869 53 L CB 0.679 42.215 42.059 -0.871 0.000 1.130 53 L HN 0.728 nan 8.230 nan 0.000 0.474 54 P HA 0.093 nan 4.420 nan 0.000 0.258 54 P C -0.725 176.368 177.300 -0.346 0.000 1.416 54 P CA 0.206 63.132 63.100 -0.291 0.000 0.927 54 P CB -0.021 31.554 31.700 -0.208 0.000 1.444 55 M N -3.929 115.383 119.600 -0.481 0.000 2.755 55 M HA 0.531 5.200 4.480 0.315 0.000 0.273 55 M C -0.455 175.583 176.300 -0.437 0.000 1.278 55 M CA -1.123 53.908 55.300 -0.448 0.000 0.819 55 M CB 1.710 33.974 32.600 -0.561 0.000 1.694 55 M HN -0.382 nan 8.290 nan 0.000 0.460 56 S N -0.397 115.098 115.700 -0.341 0.000 2.558 56 S HA 0.067 4.726 4.470 0.315 0.000 0.288 56 S C 0.012 174.468 174.600 -0.240 0.000 1.318 56 S CA 0.091 58.152 58.200 -0.231 0.000 1.056 56 S CB 0.143 63.218 63.200 -0.208 0.000 0.853 56 S HN 0.712 nan 8.310 nan 0.000 0.505 57 W N 3.504 124.706 121.300 -0.164 0.000 2.595 57 W HA 0.043 4.887 4.660 0.306 0.000 0.257 57 W C 2.146 178.617 176.519 -0.079 0.000 1.267 57 W CA 0.021 57.287 57.345 -0.132 0.000 1.300 57 W CB 0.056 29.454 29.460 -0.104 0.000 1.120 57 W HN 0.651 nan 8.180 nan 0.000 0.618 58 K N -0.074 120.406 120.400 0.134 0.000 2.009 58 K HA -0.158 4.351 4.320 0.315 0.000 0.210 58 K C -0.673 176.049 176.600 0.204 0.000 1.049 58 K CA 1.372 57.768 56.287 0.183 0.000 0.929 58 K CB -2.259 30.338 32.500 0.163 0.000 0.714 58 K HN 0.151 nan 8.250 nan 0.000 0.440 59 P HA -0.032 nan 4.420 nan 0.000 0.230 59 P C 1.139 178.566 177.300 0.213 0.000 1.158 59 P CA 0.708 63.830 63.100 0.036 0.000 0.769 59 P CB -0.037 31.531 31.700 -0.221 0.000 0.807 60 I N -0.499 120.133 120.570 0.103 0.000 2.830 60 I HA -0.157 4.201 4.170 0.315 0.000 0.263 60 I C 2.379 178.550 176.117 0.090 0.000 1.230 60 I CA 0.771 62.112 61.300 0.068 0.000 1.480 60 I CB -1.755 36.325 38.000 0.132 0.000 1.095 60 I HN 0.173 nan 8.210 nan 0.000 0.455 61 C N 1.823 121.256 119.300 0.221 0.000 2.349 61 C HA -0.266 4.383 4.460 0.315 0.000 0.274 61 C C 2.802 177.906 174.990 0.190 0.000 1.178 61 C CA 1.640 60.794 59.018 0.227 0.000 1.769 61 C CB -2.172 25.737 27.740 0.283 0.000 2.047 61 C HN 0.700 nan 8.230 nan 0.000 0.448 62 H N 0.825 120.073 119.070 0.296 0.000 2.560 62 H HA 0.168 4.913 4.556 0.315 0.000 0.283 62 H C 1.662 177.203 175.328 0.355 0.000 1.028 62 H CA 1.398 57.632 56.048 0.310 0.000 1.221 62 H CB -0.569 29.448 29.762 0.425 0.000 1.363 62 H HN 0.519 nan 8.280 nan 0.000 0.594 63 L N 0.529 121.674 121.223 -0.131 0.000 2.168 63 L HA 0.139 4.668 4.340 0.315 0.000 0.203 63 L C 1.480 178.452 176.870 0.170 0.000 1.078 63 L CA 0.221 55.077 54.840 0.026 0.000 0.780 63 L CB -0.064 41.954 42.059 -0.069 0.000 0.939 63 L HN 0.387 nan 8.230 nan 0.000 0.451 69 P HA -0.096 nan 4.420 nan 0.000 0.225 69 P C 1.083 178.134 177.300 -0.414 0.000 1.148 69 P CA 0.817 63.633 63.100 -0.473 0.000 0.779 69 P CB -0.276 31.283 31.700 -0.235 0.000 0.780 70 F N -4.068 115.620 119.950 -0.437 0.000 2.780 70 F HA 0.235 4.946 4.527 0.307 0.000 0.299 70 F C 1.351 176.898 175.800 -0.423 0.000 1.146 70 F CA -0.045 57.562 58.000 -0.656 0.000 1.428 70 F CB -1.270 37.114 39.000 -1.027 0.000 1.115 70 F HN -0.273 nan 8.300 nan 0.000 0.583 71 F N 1.506 121.116 119.950 -0.566 0.000 2.664 71 F HA 0.505 5.235 4.527 0.337 0.000 0.303 71 F C 1.235 176.960 175.800 -0.126 0.000 1.092 71 F CA -1.615 56.044 58.000 -0.568 0.000 1.305 71 F CB -0.961 37.229 39.000 -1.350 0.000 1.054 71 F HN -0.041 nan 8.300 nan 0.000 0.565 72 A N 1.170 124.108 122.820 0.196 0.000 2.409 72 A HA 0.286 4.795 4.320 0.315 0.000 0.267 72 A C 0.753 178.497 177.584 0.267 0.000 1.127 72 A CA -0.457 51.724 52.037 0.239 0.000 0.795 72 A CB -0.076 19.034 19.000 0.183 0.000 1.061 72 A HN 0.316 nan 8.150 nan 0.000 0.502 73 R N 2.744 123.381 120.500 0.228 0.000 2.399 73 R HA 0.200 4.728 4.340 0.315 0.000 0.324 73 R C -1.231 175.141 176.300 0.119 0.000 1.030 73 R CA 0.220 56.430 56.100 0.183 0.000 0.984 73 R CB -0.105 30.260 30.300 0.109 0.000 0.961 73 R HN 0.680 nan 8.270 nan 0.000 0.433 74 Y N 5.408 125.652 120.300 -0.094 0.000 2.316 74 Y HA 0.378 5.118 4.550 0.316 0.000 0.324 74 Y C -1.481 174.417 175.900 -0.004 0.000 1.267 74 Y CA -1.957 56.081 58.100 -0.103 0.000 1.311 74 Y CB 0.874 39.201 38.460 -0.223 0.000 1.267 74 Y HN 0.604 nan 8.280 nan 0.000 0.516 75 P HA 0.274 nan 4.420 nan 0.000 0.287 75 P C -1.545 175.816 177.300 0.102 0.000 1.290 75 P CA -0.732 62.414 63.100 0.078 0.000 0.889 75 P CB 1.615 33.336 31.700 0.035 0.000 1.190 76 D N -0.519 119.932 120.400 0.084 0.000 2.423 76 D HA 0.375 5.204 4.640 0.315 0.000 0.238 76 D C 1.467 177.799 176.300 0.054 0.000 1.142 76 D CA 1.351 55.397 54.000 0.077 0.000 0.884 76 D CB -0.163 40.677 40.800 0.066 0.000 1.199 76 D HN 0.740 nan 8.370 nan 0.000 0.438 77 G N 0.531 109.359 108.800 0.046 0.000 2.232 77 G HA2 -0.226 3.923 3.960 0.315 0.000 0.226 77 G HA3 -0.226 3.923 3.960 0.315 0.000 0.226 77 G C 0.164 175.068 174.900 0.006 0.000 0.996 77 G CA -0.376 44.738 45.100 0.024 0.000 0.626 77 G HN 0.477 nan 8.290 nan 0.000 0.509 78 I N 2.035 122.618 120.570 0.021 0.000 2.389 78 I HA 0.481 4.840 4.170 0.315 0.000 0.288 78 I C 0.693 176.833 176.117 0.038 0.000 0.999 78 I CA -0.747 60.539 61.300 -0.023 0.000 1.129 78 I CB 1.954 39.910 38.000 -0.073 0.000 1.288 78 I HN 0.123 nan 8.210 nan 0.000 0.444 79 S N 4.711 120.403 115.700 -0.012 0.000 2.525 79 S HA -0.049 4.610 4.470 0.315 0.000 0.285 79 S C 0.242 174.805 174.600 -0.063 0.000 1.283 79 S CA -0.089 58.112 58.200 0.001 0.000 1.072 79 S CB -0.073 63.139 63.200 0.021 0.000 0.867 79 S HN 0.514 nan 8.310 nan 0.000 0.492 80 H N 6.382 125.265 119.070 -0.310 0.000 2.855 80 H HA 0.160 4.906 4.556 0.318 0.000 0.238 80 H C 0.694 175.814 175.328 -0.347 0.000 1.847 80 H CA -0.963 54.639 56.048 -0.744 0.000 1.368 80 H CB -1.139 28.200 29.762 -0.706 0.000 1.758 80 H HN 0.814 nan 8.280 nan 0.000 0.546 81 F N 2.899 122.768 119.950 -0.134 0.000 2.111 81 F HA -0.363 4.352 4.527 0.313 0.000 0.300 81 F C 2.024 177.783 175.800 -0.070 0.000 1.088 81 F CA 2.117 60.071 58.000 -0.077 0.000 1.243 81 F CB -0.101 38.898 39.000 -0.002 0.000 0.996 81 F HN 0.536 nan 8.300 nan 0.000 0.483 82 A N -0.927 121.977 122.820 0.141 0.000 2.168 82 A HA -0.124 4.385 4.320 0.315 0.000 0.215 82 A C 2.050 179.574 177.584 -0.100 0.000 1.152 82 A CA 1.400 53.485 52.037 0.080 0.000 0.716 82 A CB -0.504 18.598 19.000 0.171 0.000 0.794 82 A HN 0.658 nan 8.150 nan 0.000 0.465 83 Q N -1.147 118.379 119.800 -0.456 0.000 2.324 83 Q HA -0.018 4.511 4.340 0.315 0.000 0.207 83 Q C 1.386 177.432 176.000 0.077 0.000 0.928 83 Q CA 0.358 55.891 55.803 -0.450 0.000 0.890 83 Q CB 0.055 28.203 28.738 -0.985 0.000 1.001 83 Q HN 0.524 nan 8.270 nan 0.000 0.517 84 E N 0.242 120.363 120.200 -0.131 0.000 2.331 84 E HA -0.168 4.371 4.350 0.315 0.000 0.199 84 E C 1.726 178.234 176.600 -0.153 0.000 1.008 84 E CA 0.507 56.819 56.400 -0.147 0.000 0.843 84 E CB -0.101 29.421 29.700 -0.297 0.000 0.761 84 E HN 0.359 nan 8.360 nan 0.000 0.507 85 C N 0.101 119.352 119.300 -0.081 0.000 2.448 85 C HA -0.007 4.641 4.460 0.315 0.000 0.280 85 C C 1.240 176.244 174.990 0.024 0.000 1.398 85 C CA -0.069 58.918 59.018 -0.052 0.000 1.774 85 C CB -1.020 26.628 27.740 -0.155 0.000 1.888 85 C HN 0.131 nan 8.230 nan 0.000 0.519 86 F N 0.954 120.955 119.950 0.086 0.000 2.380 86 F HA 0.329 5.001 4.527 0.242 0.000 0.319 86 F C -1.117 174.708 175.800 0.041 0.000 1.113 86 F CA -2.107 55.922 58.000 0.048 0.000 1.056 86 F CB -0.181 38.787 39.000 -0.054 0.000 1.289 86 F HN -0.159 nan 8.300 nan 0.000 0.515 87 P HA -0.040 nan 4.420 nan 0.000 0.225 87 P C 0.691 178.023 177.300 0.054 0.000 1.156 87 P CA 1.004 64.209 63.100 0.175 0.000 0.787 87 P CB 0.182 31.930 31.700 0.080 0.000 0.802 88 E N 0.195 120.385 120.200 -0.017 0.000 2.019 88 E HA 0.121 4.660 4.350 0.315 0.000 0.208 88 E C 1.329 177.735 176.600 -0.322 0.000 1.030 88 E CA 1.943 58.248 56.400 -0.159 0.000 0.856 88 E CB -0.921 28.620 29.700 -0.266 0.000 0.781 88 E HN 0.279 nan 8.360 nan 0.000 0.471 89 G N -1.191 107.276 108.800 -0.556 0.000 2.353 89 G HA2 0.279 4.428 3.960 0.315 0.000 0.424 89 G HA3 0.279 4.428 3.960 0.315 0.000 0.424 89 G C -1.688 172.915 174.900 -0.496 0.000 1.320 89 G CA -0.573 44.032 45.100 -0.825 0.000 0.995 89 G HN 0.542 nan 8.290 nan 0.000 0.580 90 L N -1.677 119.368 121.223 -0.297 0.000 2.479 90 L HA 1.006 5.535 4.340 0.315 0.000 0.255 90 L C -0.055 176.906 176.870 0.152 0.000 1.026 90 L CA -0.130 54.689 54.840 -0.035 0.000 0.842 90 L CB 2.224 44.301 42.059 0.030 0.000 1.444 90 L HN 1.687 nan 8.230 nan 0.000 0.409 91 S N 0.840 116.630 115.700 0.151 0.000 2.634 91 S HA 0.857 5.516 4.470 0.315 0.000 0.296 91 S C -0.747 173.924 174.600 0.119 0.000 1.104 91 S CA -0.741 57.529 58.200 0.116 0.000 0.920 91 S CB 1.738 64.957 63.200 0.031 0.000 1.111 91 S HN 0.677 nan 8.310 nan 0.000 0.493 92 I N 1.173 121.746 120.570 0.006 0.000 2.499 92 I HA 0.374 4.733 4.170 0.315 0.000 0.288 92 I C -1.313 174.745 176.117 -0.098 0.000 1.048 92 I CA -0.568 60.691 61.300 -0.068 0.000 1.062 92 I CB 2.048 39.913 38.000 -0.225 0.000 1.238 92 I HN 0.609 nan 8.210 nan 0.000 0.426 93 D N 6.689 127.092 120.400 0.006 0.000 2.349 93 D HA 0.322 5.150 4.640 0.315 0.000 0.232 93 D C -0.533 175.759 176.300 -0.015 0.000 1.071 93 D CA -0.317 53.733 54.000 0.083 0.000 0.832 93 D CB 2.242 43.138 40.800 0.160 0.000 1.086 93 D HN 0.394 nan 8.370 nan 0.000 0.504 94 R N 1.123 121.622 120.500 -0.003 0.000 2.561 94 R HA 0.472 5.001 4.340 0.315 0.000 0.297 94 R C -0.957 175.294 176.300 -0.082 0.000 0.969 94 R CA -0.527 55.494 56.100 -0.132 0.000 0.879 94 R CB 1.429 31.624 30.300 -0.174 0.000 1.178 94 R HN 0.422 nan 8.270 nan 0.000 0.445 95 T N 0.066 114.510 114.554 -0.183 0.000 2.841 95 T HA 0.503 5.042 4.350 0.315 0.000 0.283 95 T C -0.643 173.939 174.700 -0.197 0.000 1.000 95 T CA -0.714 61.322 62.100 -0.106 0.000 0.977 95 T CB 1.796 70.622 68.868 -0.069 0.000 0.979 95 T HN 0.200 nan 8.240 nan 0.000 0.446 96 V N 3.525 123.372 119.914 -0.112 0.000 2.349 96 V HA 0.488 4.797 4.120 0.315 0.000 0.284 96 V C 0.339 176.321 176.094 -0.186 0.000 1.014 96 V CA -0.903 61.283 62.300 -0.190 0.000 0.826 96 V CB 1.090 32.782 31.823 -0.218 0.000 1.009 96 V HN 0.938 nan 8.190 nan 0.000 0.431 97 R N 4.256 124.664 120.500 -0.153 0.000 2.210 97 R HA 0.434 4.962 4.340 0.315 0.000 0.338 97 R C -1.015 175.218 176.300 -0.112 0.000 1.062 97 R CA -0.388 55.658 56.100 -0.091 0.000 0.902 97 R CB 0.364 30.638 30.300 -0.044 0.000 1.050 97 R HN 0.521 nan 8.270 nan 0.000 0.461 98 F N 2.754 122.748 119.950 0.073 0.000 2.427 98 F HA 0.112 4.827 4.527 0.313 0.000 0.352 98 F C 0.929 176.779 175.800 0.083 0.000 1.100 98 F CA -0.106 57.961 58.000 0.111 0.000 1.191 98 F CB 0.937 39.980 39.000 0.071 0.000 1.128 98 F HN 0.365 nan 8.300 nan 0.000 0.533 99 E N 2.841 123.237 120.200 0.327 0.000 2.480 99 E HA -0.089 4.449 4.350 0.315 0.000 0.258 99 E C 0.069 176.759 176.600 0.151 0.000 0.984 99 E CA 0.286 56.814 56.400 0.212 0.000 0.930 99 E CB -0.055 29.783 29.700 0.230 0.000 0.936 99 E HN 0.650 nan 8.360 nan 0.000 0.466 100 N N 1.890 120.638 118.700 0.080 0.000 2.696 100 N HA -0.237 4.692 4.740 0.315 0.000 0.249 100 N C -0.543 174.985 175.510 0.030 0.000 1.090 100 N CA 1.058 54.134 53.050 0.044 0.000 0.716 100 N CB -0.374 38.141 38.487 0.046 0.000 1.020 100 N HN 0.495 nan 8.380 nan 0.000 0.548 101 D N -1.985 118.428 120.400 0.022 0.000 3.076 101 D HA 0.574 5.403 4.640 0.315 0.000 0.301 101 D C 0.537 176.691 176.300 -0.244 0.000 1.260 101 D CA 0.170 54.129 54.000 -0.069 0.000 1.027 101 D CB 0.660 41.453 40.800 -0.012 0.000 1.370 101 D HN 0.029 nan 8.370 nan 0.000 0.602 102 G N -0.963 107.393 108.800 -0.740 0.000 2.531 102 G HA2 0.503 4.652 3.960 0.315 0.000 0.281 102 G HA3 0.503 4.652 3.960 0.315 0.000 0.281 102 G C -0.750 173.773 174.900 -0.627 0.000 1.382 102 G CA -0.003 44.526 45.100 -0.952 0.000 1.045 102 G HN 0.301 nan 8.290 nan 0.000 0.533 103 T N 0.950 115.279 114.554 -0.375 0.000 2.829 103 T HA 0.494 5.033 4.350 0.315 0.000 0.280 103 T C -0.019 174.839 174.700 0.264 0.000 0.999 103 T CA -0.183 61.908 62.100 -0.014 0.000 0.983 103 T CB 1.314 70.180 68.868 -0.003 0.000 0.968 103 T HN 0.278 nan 8.240 nan 0.000 0.446 104 M N 2.942 122.773 119.600 0.385 0.000 2.080 104 M HA 0.339 5.008 4.480 0.315 0.000 0.350 104 M C -0.244 176.204 176.300 0.246 0.000 1.173 104 M CA -0.476 55.077 55.300 0.421 0.000 1.052 104 M CB 1.035 33.947 32.600 0.519 0.000 1.577 104 M HN 0.442 nan 8.290 nan 0.000 0.455 105 T N 2.139 116.818 114.554 0.208 0.000 2.779 105 T HA 0.574 5.113 4.350 0.315 0.000 0.280 105 T C -0.241 174.565 174.700 0.176 0.000 0.987 105 T CA -0.718 61.475 62.100 0.154 0.000 0.966 105 T CB 1.135 70.069 68.868 0.110 0.000 0.933 105 T HN 0.753 nan 8.240 nan 0.000 0.442 106 S N 2.201 118.027 115.700 0.211 0.000 2.548 106 S HA 0.678 5.337 4.470 0.315 0.000 0.286 106 S C -1.303 173.508 174.600 0.352 0.000 1.098 106 S CA -0.975 57.377 58.200 0.253 0.000 0.930 106 S CB 1.702 65.091 63.200 0.315 0.000 1.070 106 S HN 0.825 nan 8.310 nan 0.000 0.480 107 H N 0.781 119.989 119.070 0.229 0.000 2.689 107 H HA 0.518 5.268 4.556 0.322 0.000 0.346 107 H C -1.109 174.376 175.328 0.261 0.000 1.037 107 H CA -0.398 55.802 56.048 0.253 0.000 1.234 107 H CB 0.969 30.795 29.762 0.107 0.000 1.572 107 H HN 0.835 nan 8.280 nan 0.000 0.524 108 H N 3.151 121.936 119.070 -0.476 0.000 2.538 108 H HA 0.424 5.161 4.556 0.301 0.000 0.353 108 H C -0.510 174.546 175.328 -0.452 0.000 1.109 108 H CA -1.076 54.759 56.048 -0.355 0.000 1.192 108 H CB 2.069 31.725 29.762 -0.176 0.000 1.555 108 H HN 0.673 nan 8.280 nan 0.000 0.518 109 T N 0.112 114.501 114.554 -0.276 0.000 2.856 109 T HA 0.480 5.019 4.350 0.315 0.000 0.283 109 T C -0.954 173.583 174.700 -0.271 0.000 1.008 109 T CA -0.844 61.161 62.100 -0.158 0.000 0.997 109 T CB 1.120 69.969 68.868 -0.031 0.000 0.992 109 T HN 0.417 nan 8.240 nan 0.000 0.454 110 Y N 0.554 120.910 120.300 0.093 0.000 2.376 110 Y HA 0.653 5.351 4.550 0.247 0.000 0.340 110 Y C 0.261 176.208 175.900 0.078 0.000 0.965 110 Y CA -1.018 57.169 58.100 0.145 0.000 1.078 110 Y CB 1.926 40.534 38.460 0.248 0.000 1.193 110 Y HN 0.563 nan 8.280 nan 0.000 0.452 111 E N 2.521 122.893 120.200 0.287 0.000 2.266 111 E HA 0.373 4.912 4.350 0.315 0.000 0.268 111 E C -1.693 175.080 176.600 0.289 0.000 0.879 111 E CA -1.015 55.519 56.400 0.223 0.000 0.762 111 E CB 3.010 32.787 29.700 0.128 0.000 1.199 111 E HN 0.508 nan 8.360 nan 0.000 0.422 112 L N 2.595 123.995 121.223 0.294 0.000 2.282 112 L HA 0.413 4.942 4.340 0.315 0.000 0.288 112 L C -0.567 176.350 176.870 0.079 0.000 1.033 112 L CA -0.085 54.841 54.840 0.143 0.000 0.807 112 L CB 1.043 43.154 42.059 0.087 0.000 1.209 112 L HN 0.256 nan 8.230 nan 0.000 0.423 113 D N 4.216 124.648 120.400 0.054 0.000 2.458 113 D HA 0.232 5.061 4.640 0.315 0.000 0.258 113 D C 0.349 176.662 176.300 0.023 0.000 1.134 113 D CA 0.060 54.089 54.000 0.048 0.000 0.915 113 D CB 0.478 41.321 40.800 0.072 0.000 1.028 113 D HN 0.739 nan 8.370 nan 0.000 0.508 114 D N 1.278 121.677 120.400 -0.002 0.000 4.230 114 D HA -0.276 4.553 4.640 0.315 0.000 0.138 114 D C 0.505 176.776 176.300 -0.048 0.000 0.772 114 D CA 3.125 57.112 54.000 -0.021 0.000 1.136 114 D CB -0.944 39.854 40.800 -0.003 0.000 0.547 114 D HN 0.372 nan 8.370 nan 0.000 0.537 115 T N -1.533 113.011 114.554 -0.017 0.000 3.258 115 T HA 0.486 5.025 4.350 0.315 0.000 0.259 115 T C 0.304 175.036 174.700 0.054 0.000 0.963 115 T CA 0.048 62.140 62.100 -0.012 0.000 0.919 115 T CB -0.655 68.220 68.868 0.011 0.000 1.110 115 T HN 0.554 nan 8.240 nan 0.000 0.550 116 C N 2.221 121.555 119.300 0.056 0.000 2.364 116 C HA 0.722 5.371 4.460 0.315 0.000 0.324 116 C C -0.219 174.843 174.990 0.120 0.000 1.234 116 C CA -0.591 58.504 59.018 0.128 0.000 1.417 116 C CB 0.268 28.082 27.740 0.124 0.000 2.101 116 C HN 0.548 nan 8.230 nan 0.000 0.466 117 V N 6.724 126.750 119.914 0.186 0.000 2.406 117 V HA 0.453 4.762 4.120 0.315 0.000 0.272 117 V C 0.165 176.439 176.094 0.300 0.000 1.043 117 V CA -0.403 61.989 62.300 0.153 0.000 0.915 117 V CB 0.957 32.786 31.823 0.011 0.000 0.988 117 V HN 0.652 nan 8.190 nan 0.000 0.466 118 V N 3.952 124.033 119.914 0.278 0.000 2.427 118 V HA 0.521 4.830 4.120 0.315 0.000 0.286 118 V C 0.295 176.573 176.094 0.306 0.000 1.034 118 V CA 0.000 62.486 62.300 0.310 0.000 0.893 118 V CB 1.793 33.789 31.823 0.288 0.000 0.982 118 V HN 0.938 nan 8.190 nan 0.000 0.452 119 S N 5.319 121.199 115.700 0.300 0.000 2.473 119 S HA 0.699 5.358 4.470 0.315 0.000 0.307 119 S C -0.625 174.067 174.600 0.153 0.000 1.094 119 S CA -0.813 57.459 58.200 0.120 0.000 1.070 119 S CB 0.774 64.092 63.200 0.197 0.000 1.019 119 S HN 0.734 nan 8.310 nan 0.000 0.480 120 R N 3.805 124.303 120.500 -0.004 0.000 2.476 120 R HA 0.606 5.135 4.340 0.315 0.000 0.305 120 R C -1.198 175.065 176.300 -0.063 0.000 0.965 120 R CA -0.479 55.658 56.100 0.062 0.000 0.867 120 R CB 1.536 31.869 30.300 0.054 0.000 1.176 120 R HN 0.543 nan 8.270 nan 0.000 0.447 121 I N 1.883 122.422 120.570 -0.053 0.000 2.533 121 I HA 0.280 4.639 4.170 0.315 0.000 0.290 121 I C -0.026 176.044 176.117 -0.078 0.000 1.056 121 I CA -0.822 60.383 61.300 -0.159 0.000 1.057 121 I CB 2.603 40.411 38.000 -0.319 0.000 1.240 121 I HN 0.585 nan 8.210 nan 0.000 0.423 122 T N 3.203 117.736 114.554 -0.034 0.000 2.794 122 T HA 0.693 5.232 4.350 0.315 0.000 0.280 122 T C -0.777 173.911 174.700 -0.019 0.000 0.987 122 T CA -0.772 61.308 62.100 -0.033 0.000 0.993 122 T CB 1.942 70.810 68.868 0.001 0.000 0.939 122 T HN 0.346 nan 8.240 nan 0.000 0.449 123 V N 2.879 122.761 119.914 -0.053 0.000 2.656 123 V HA 0.668 4.977 4.120 0.315 0.000 0.307 123 V C -1.570 174.532 176.094 0.014 0.000 1.051 123 V CA -0.882 61.431 62.300 0.022 0.000 0.893 123 V CB 2.086 33.949 31.823 0.068 0.000 0.999 123 V HN 0.988 nan 8.190 nan 0.000 0.426 124 N N 4.243 122.994 118.700 0.085 0.000 2.392 124 N HA 0.566 5.495 4.740 0.315 0.000 0.283 124 N C -1.166 174.465 175.510 0.202 0.000 1.003 124 N CA -0.173 52.938 53.050 0.101 0.000 0.892 124 N CB 1.514 40.049 38.487 0.080 0.000 1.193 124 N HN 0.746 nan 8.380 nan 0.000 0.487 125 C N 1.950 121.396 119.300 0.243 0.000 2.281 125 C HA 0.559 5.208 4.460 0.315 0.000 0.323 125 C C -0.494 174.788 174.990 0.487 0.000 1.270 125 C CA -1.008 58.281 59.018 0.452 0.000 1.559 125 C CB -0.265 27.577 27.740 0.170 0.000 2.239 125 C HN 0.584 nan 8.230 nan 0.000 0.488 126 D N 1.091 121.752 120.400 0.435 0.000 2.527 126 D HA 0.516 5.345 4.640 0.315 0.000 0.233 126 D C 0.608 176.958 176.300 0.084 0.000 1.063 126 D CA 0.005 54.156 54.000 0.252 0.000 0.880 126 D CB 2.044 42.926 40.800 0.136 0.000 1.457 126 D HN 0.879 nan 8.370 nan 0.000 0.475 127 G N 0.942 109.791 108.800 0.083 0.000 2.221 127 G HA2 -0.278 3.871 3.960 0.315 0.000 0.265 127 G HA3 -0.278 3.871 3.960 0.315 0.000 0.265 127 G C -0.238 174.615 174.900 -0.079 0.000 1.041 127 G CA -0.210 44.884 45.100 -0.010 0.000 0.807 127 G HN 0.343 nan 8.290 nan 0.000 0.502 128 F N 0.701 120.668 119.950 0.028 0.000 2.438 128 F HA 0.381 5.097 4.527 0.314 0.000 0.356 128 F C 1.093 176.886 175.800 -0.012 0.000 1.099 128 F CA -0.502 57.501 58.000 0.005 0.000 1.185 128 F CB 1.031 40.020 39.000 -0.019 0.000 1.115 128 F HN 0.039 nan 8.300 nan 0.000 0.526 129 Q N 5.927 125.801 119.800 0.123 0.000 2.244 129 Q HA 0.046 4.575 4.340 0.315 0.000 0.276 129 Q C -1.625 174.415 176.000 0.065 0.000 1.122 129 Q CA -1.674 54.171 55.803 0.069 0.000 0.920 129 Q CB 0.350 29.109 28.738 0.036 0.000 1.186 129 Q HN 0.369 nan 8.270 nan 0.000 0.393 130 P HA -0.174 nan 4.420 nan 0.000 0.216 130 P C 0.361 177.663 177.300 0.003 0.000 1.150 130 P CA 1.339 64.452 63.100 0.021 0.000 0.837 130 P CB 0.312 32.022 31.700 0.016 0.000 0.786 131 D N -1.572 118.832 120.400 0.007 0.000 2.339 131 D HA 0.091 4.920 4.640 0.315 0.000 0.217 131 D C 1.167 177.465 176.300 -0.003 0.000 1.050 131 D CA -0.091 53.908 54.000 -0.001 0.000 0.856 131 D CB -1.005 39.796 40.800 0.001 0.000 0.922 131 D HN -0.003 nan 8.370 nan 0.000 0.518 132 G N 1.198 110.000 108.800 0.004 0.000 2.667 132 G HA2 0.228 4.377 3.960 0.315 0.000 0.250 132 G HA3 0.228 4.377 3.960 0.315 0.000 0.250 132 G C -1.583 173.302 174.900 -0.025 0.000 1.212 132 G CA -0.987 44.113 45.100 -0.000 0.000 0.874 132 G HN -0.051 nan 8.290 nan 0.000 0.561 133 P HA -0.039 nan 4.420 nan 0.000 0.220 133 P C 1.806 179.043 177.300 -0.105 0.000 1.148 133 P CA 0.680 63.748 63.100 -0.053 0.000 0.803 133 P CB 0.191 31.868 31.700 -0.038 0.000 0.782 134 I N -1.620 118.866 120.570 -0.140 0.000 2.162 134 I HA -0.180 4.179 4.170 0.315 0.000 0.238 134 I C 2.138 178.131 176.117 -0.207 0.000 1.076 134 I CA 1.337 62.499 61.300 -0.230 0.000 1.353 134 I CB -0.594 37.236 38.000 -0.284 0.000 1.063 134 I HN -0.105 nan 8.210 nan 0.000 0.408 135 M N 0.378 119.891 119.600 -0.145 0.000 2.296 135 M HA -0.088 4.581 4.480 0.315 0.000 0.265 135 M C 1.853 178.086 176.300 -0.112 0.000 1.064 135 M CA 1.451 56.666 55.300 -0.142 0.000 1.109 135 M CB -1.094 31.457 32.600 -0.081 0.000 1.396 135 M HN 0.225 nan 8.290 nan 0.000 0.430 136 R N 0.326 120.775 120.500 -0.084 0.000 2.320 136 R HA 0.036 4.564 4.340 0.315 0.000 0.211 136 R C -0.101 176.160 176.300 -0.065 0.000 0.931 136 R CA 0.031 56.093 56.100 -0.063 0.000 1.071 136 R CB -0.314 29.961 30.300 -0.040 0.000 1.025 136 R HN 0.222 nan 8.270 nan 0.000 0.495 137 D N 1.767 122.113 120.400 -0.090 0.000 2.746 137 D HA -0.166 4.663 4.640 0.315 0.000 0.236 137 D C -0.076 176.199 176.300 -0.043 0.000 1.129 137 D CA 0.879 54.835 54.000 -0.074 0.000 0.691 137 D CB -0.918 39.847 40.800 -0.058 0.000 1.077 137 D HN 0.419 nan 8.370 nan 0.000 0.432 138 Q N -0.444 119.329 119.800 -0.045 0.000 2.188 138 Q HA 0.271 4.800 4.340 0.315 0.000 0.212 138 Q C 0.487 176.483 176.000 -0.007 0.000 0.846 138 Q CA -0.227 55.564 55.803 -0.020 0.000 0.989 138 Q CB 0.810 29.538 28.738 -0.016 0.000 1.114 138 Q HN 0.407 nan 8.270 nan 0.000 0.488 139 L N 0.445 121.658 121.223 -0.016 0.000 2.326 139 L HA 0.177 4.706 4.340 0.315 0.000 0.278 139 L C 0.867 177.773 176.870 0.060 0.000 1.092 139 L CA -0.241 54.615 54.840 0.026 0.000 0.810 139 L CB 1.257 43.308 42.059 -0.014 0.000 1.153 139 L HN -0.009 nan 8.230 nan 0.000 0.439 140 V N 0.842 120.809 119.914 0.088 0.000 3.307 140 V HA 0.079 4.388 4.120 0.315 0.000 0.244 140 V C -0.284 175.859 176.094 0.081 0.000 1.196 140 V CA 0.812 63.153 62.300 0.068 0.000 1.132 140 V CB 0.628 32.482 31.823 0.050 0.000 0.875 140 V HN 1.039 nan 8.190 nan 0.000 0.468 141 D N -1.639 118.830 120.400 0.116 0.000 2.779 141 D HA 0.385 5.213 4.640 0.315 0.000 0.331 141 D C -1.024 175.356 176.300 0.133 0.000 1.331 141 D CA -0.545 53.518 54.000 0.105 0.000 0.866 141 D CB 1.190 42.020 40.800 0.050 0.000 1.409 141 D HN 0.020 nan 8.370 nan 0.000 0.486 142 I N 0.161 120.760 120.570 0.049 0.000 2.465 142 I HA 0.322 4.681 4.170 0.315 0.000 0.291 142 I C -0.349 175.685 176.117 -0.139 0.000 1.014 142 I CA -1.031 60.215 61.300 -0.091 0.000 1.093 142 I CB 1.633 39.610 38.000 -0.039 0.000 1.267 142 I HN 0.181 nan 8.210 nan 0.000 0.431 143 L N 6.884 127.978 121.223 -0.215 0.000 2.397 143 L HA 0.370 4.898 4.340 0.315 0.000 0.271 143 L C -2.238 174.543 176.870 -0.148 0.000 1.148 143 L CA -1.646 53.108 54.840 -0.143 0.000 0.825 143 L CB 0.247 42.229 42.059 -0.128 0.000 1.117 143 L HN 0.200 nan 8.230 nan 0.000 0.456 144 P HA 0.129 nan 4.420 nan 0.000 0.271 144 P C -1.393 175.842 177.300 -0.109 0.000 1.216 144 P CA -0.216 62.822 63.100 -0.103 0.000 0.776 144 P CB 0.582 32.237 31.700 -0.074 0.000 0.881 145 N N -0.253 118.370 118.700 -0.129 0.000 2.577 145 N HA 0.454 5.383 4.740 0.315 0.000 0.285 145 N C -0.999 174.445 175.510 -0.111 0.000 1.309 145 N CA -0.957 52.028 53.050 -0.108 0.000 0.798 145 N CB 1.446 39.859 38.487 -0.123 0.000 1.463 145 N HN 0.113 nan 8.380 nan 0.000 0.518 146 E N 1.040 121.210 120.200 -0.050 0.000 2.546 146 E HA 0.123 4.662 4.350 0.315 0.000 0.227 146 E C -0.418 176.216 176.600 0.057 0.000 1.009 146 E CA -0.385 55.985 56.400 -0.051 0.000 0.813 146 E CB 0.746 30.401 29.700 -0.075 0.000 1.269 146 E HN 0.726 nan 8.360 nan 0.000 0.432 147 T N 0.169 114.689 114.554 -0.056 0.000 2.932 147 T HA 0.073 4.612 4.350 0.315 0.000 0.312 147 T C 0.093 174.855 174.700 0.103 0.000 1.071 147 T CA -0.130 61.961 62.100 -0.014 0.000 1.128 147 T CB 0.464 69.218 68.868 -0.191 0.000 0.984 147 T HN 0.226 nan 8.240 nan 0.000 0.549 148 H N 2.635 121.605 119.070 -0.166 0.000 2.541 148 H HA 0.424 5.168 4.556 0.314 0.000 0.316 148 H C 0.049 174.983 175.328 -0.658 0.000 1.043 148 H CA -1.058 54.773 56.048 -0.363 0.000 1.232 148 H CB 0.698 30.377 29.762 -0.138 0.000 1.406 148 H HN 0.457 nan 8.280 nan 0.000 0.469 149 M N 4.264 123.340 119.600 -0.873 0.000 2.113 149 M HA 0.297 4.965 4.480 0.315 0.000 0.352 149 M C -0.986 174.793 176.300 -0.869 0.000 1.170 149 M CA -0.300 54.557 55.300 -0.737 0.000 1.053 149 M CB -0.080 31.943 32.600 -0.961 0.000 1.601 149 M HN 0.423 nan 8.290 nan 0.000 0.459 150 F N 4.539 124.384 119.950 -0.176 0.000 2.522 150 F HA 0.596 5.311 4.527 0.314 0.000 0.324 150 F C -1.861 173.885 175.800 -0.089 0.000 1.077 150 F CA -2.045 55.885 58.000 -0.116 0.000 0.944 150 F CB 1.211 40.145 39.000 -0.111 0.000 1.175 150 F HN 0.380 nan 8.300 nan 0.000 0.468 151 P HA 0.079 nan 4.420 nan 0.000 0.275 151 P C -1.201 176.186 177.300 0.144 0.000 1.228 151 P CA 0.172 63.312 63.100 0.066 0.000 0.786 151 P CB 1.138 32.880 31.700 0.069 0.000 0.927 152 H N 0.666 119.715 119.070 -0.036 0.000 3.240 152 H HA 0.457 5.201 4.556 0.313 0.000 0.326 152 H C 0.488 175.816 175.328 0.001 0.000 1.015 152 H CA 0.680 56.717 56.048 -0.018 0.000 1.504 152 H CB 0.477 30.218 29.762 -0.034 0.000 1.754 152 H HN 0.862 nan 8.280 nan 0.000 0.505 153 G N 5.120 113.868 108.800 -0.087 0.000 2.682 153 G HA2 -0.264 3.885 3.960 0.315 0.000 0.256 153 G HA3 -0.264 3.885 3.960 0.315 0.000 0.256 153 G C -1.539 173.350 174.900 -0.018 0.000 1.333 153 G CA -0.148 44.884 45.100 -0.113 0.000 0.904 153 G HN 0.568 nan 8.290 nan 0.000 0.569 154 P HA 0.032 nan 4.420 nan 0.000 0.227 154 P C 0.951 178.313 177.300 0.102 0.000 1.161 154 P CA 1.636 64.763 63.100 0.047 0.000 0.788 154 P CB -0.013 31.710 31.700 0.038 0.000 0.822 155 N N -0.512 118.257 118.700 0.114 0.000 2.177 155 N HA 0.340 5.268 4.740 0.315 0.000 0.218 155 N C -0.138 175.578 175.510 0.343 0.000 1.182 155 N CA -0.541 52.651 53.050 0.236 0.000 0.882 155 N CB 0.567 39.181 38.487 0.213 0.000 1.052 155 N HN -0.023 nan 8.380 nan 0.000 0.519 156 A N -0.111 122.825 122.820 0.193 0.000 2.572 156 A HA 0.699 5.208 4.320 0.315 0.000 0.295 156 A C -0.960 176.509 177.584 -0.193 0.000 1.072 156 A CA -0.587 51.502 52.037 0.088 0.000 0.691 156 A CB 1.539 20.586 19.000 0.078 0.000 1.291 156 A HN 0.364 nan 8.150 nan 0.000 0.404 157 V N -0.768 118.859 119.914 -0.478 0.000 2.715 157 V HA 0.860 5.169 4.120 0.315 0.000 0.310 157 V C -0.207 175.825 176.094 -0.103 0.000 1.054 157 V CA -0.944 61.152 62.300 -0.341 0.000 0.928 157 V CB 1.649 33.106 31.823 -0.610 0.000 1.007 157 V HN 1.069 nan 8.190 nan 0.000 0.437 158 R N 2.684 123.159 120.500 -0.042 0.000 2.346 158 R HA 0.520 5.049 4.340 0.315 0.000 0.311 158 R C -0.635 175.682 176.300 0.029 0.000 0.983 158 R CA -0.465 55.608 56.100 -0.045 0.000 0.880 158 R CB 1.501 31.690 30.300 -0.185 0.000 1.100 158 R HN 0.984 nan 8.270 nan 0.000 0.453 159 Q N 4.956 124.778 119.800 0.037 0.000 2.333 159 Q HA 0.431 4.960 4.340 0.315 0.000 0.267 159 Q C -1.617 174.488 176.000 0.175 0.000 1.012 159 Q CA -0.702 55.154 55.803 0.088 0.000 0.824 159 Q CB 1.506 30.314 28.738 0.115 0.000 1.290 159 Q HN 0.579 nan 8.270 nan 0.000 0.449 160 L N 2.372 123.679 121.223 0.140 0.000 2.408 160 L HA 0.943 5.472 4.340 0.315 0.000 0.268 160 L C -1.118 175.679 176.870 -0.123 0.000 0.986 160 L CA -0.621 54.253 54.840 0.058 0.000 0.820 160 L CB 2.224 44.298 42.059 0.024 0.000 1.303 160 L HN 0.794 nan 8.230 nan 0.000 0.411 161 A N 2.068 124.721 122.820 -0.279 0.000 2.612 161 A HA 0.785 5.294 4.320 0.315 0.000 0.293 161 A C -1.794 175.370 177.584 -0.701 0.000 1.075 161 A CA -0.478 51.265 52.037 -0.490 0.000 0.680 161 A CB 1.153 19.838 19.000 -0.525 0.000 1.279 161 A HN 0.406 nan 8.150 nan 0.000 0.411 162 F N 1.288 121.136 119.950 -0.169 0.000 2.334 162 F HA 0.498 5.215 4.527 0.317 0.000 0.367 162 F C 0.194 175.869 175.800 -0.207 0.000 1.115 162 F CA -0.506 57.370 58.000 -0.208 0.000 1.116 162 F CB 0.982 39.862 39.000 -0.199 0.000 1.230 162 F HN 0.282 nan 8.300 nan 0.000 0.484 163 I N 3.551 124.080 120.570 -0.068 0.000 2.306 163 I HA 0.406 4.765 4.170 0.315 0.000 0.288 163 I C 0.699 176.744 176.117 -0.120 0.000 1.036 163 I CA -0.275 60.936 61.300 -0.149 0.000 1.221 163 I CB 0.746 38.686 38.000 -0.100 0.000 1.385 163 I HN 0.682 nan 8.210 nan 0.000 0.472 164 G N 5.715 114.374 108.800 -0.236 0.000 2.441 164 G HA2 0.769 4.917 3.960 0.315 0.000 0.334 164 G HA3 0.769 4.917 3.960 0.315 0.000 0.334 164 G C -1.193 173.455 174.900 -0.419 0.000 1.161 164 G CA -0.345 44.687 45.100 -0.113 0.000 0.935 164 G HN 0.396 nan 8.290 nan 0.000 0.488 165 F N -0.619 119.403 119.950 0.119 0.000 2.574 165 F HA 0.352 5.066 4.527 0.312 0.000 0.313 165 F C 0.383 176.219 175.800 0.061 0.000 1.130 165 F CA -0.839 57.216 58.000 0.091 0.000 0.936 165 F CB 2.547 41.609 39.000 0.104 0.000 1.219 165 F HN 0.271 nan 8.300 nan 0.000 0.445 166 T N 1.665 116.331 114.554 0.187 0.000 2.814 166 T HA 0.332 4.871 4.350 0.315 0.000 0.297 166 T C 0.486 175.253 174.700 0.112 0.000 0.956 166 T CA -0.418 61.752 62.100 0.116 0.000 1.123 166 T CB 0.689 69.600 68.868 0.072 0.000 0.902 166 T HN 0.745 nan 8.240 nan 0.000 0.528 167 T N 0.485 115.090 114.554 0.086 0.000 2.771 167 T HA 0.540 5.079 4.350 0.315 0.000 0.290 167 T C 1.714 176.439 174.700 0.040 0.000 1.005 167 T CA -0.364 61.771 62.100 0.059 0.000 0.944 167 T CB 0.646 69.541 68.868 0.046 0.000 1.147 167 T HN 0.462 nan 8.240 nan 0.000 0.534 168 A N 0.275 123.111 122.820 0.026 0.000 2.016 168 A HA 0.095 4.604 4.320 0.315 0.000 0.217 168 A C 1.595 179.190 177.584 0.017 0.000 1.162 168 A CA 1.252 53.301 52.037 0.019 0.000 0.662 168 A CB -1.074 17.933 19.000 0.011 0.000 0.812 168 A HN 0.978 nan 8.150 nan 0.000 0.450 169 D N -2.005 118.405 120.400 0.018 0.000 2.325 169 D HA 0.339 5.168 4.640 0.315 0.000 0.234 169 D C 1.052 177.363 176.300 0.018 0.000 1.122 169 D CA 0.565 54.575 54.000 0.016 0.000 0.850 169 D CB -0.523 40.286 40.800 0.014 0.000 0.921 169 D HN 0.447 nan 8.370 nan 0.000 0.513 170 G N -0.651 108.162 108.800 0.022 0.000 2.212 170 G HA2 -0.243 3.906 3.960 0.315 0.000 0.267 170 G HA3 -0.243 3.906 3.960 0.315 0.000 0.267 170 G C 0.707 175.623 174.900 0.027 0.000 1.002 170 G CA 0.127 45.241 45.100 0.024 0.000 0.729 170 G HN 0.772 nan 8.290 nan 0.000 0.517 171 G N -1.319 107.500 108.800 0.032 0.000 2.494 171 G HA2 0.616 4.765 3.960 0.315 0.000 0.270 171 G HA3 0.616 4.765 3.960 0.315 0.000 0.270 171 G C -0.332 174.600 174.900 0.055 0.000 1.423 171 G CA -0.679 44.444 45.100 0.037 0.000 1.055 171 G HN 0.782 nan 8.290 nan 0.000 0.536 172 L N -0.337 120.925 121.223 0.066 0.000 2.406 172 L HA 0.469 4.997 4.340 0.315 0.000 0.272 172 L C -0.477 176.472 176.870 0.133 0.000 0.980 172 L CA -0.676 54.221 54.840 0.094 0.000 0.831 172 L CB 2.235 44.335 42.059 0.068 0.000 1.253 172 L HN 0.512 nan 8.230 nan 0.000 0.406 173 M N 5.472 125.192 119.600 0.200 0.000 2.113 173 M HA 0.528 5.196 4.480 0.315 0.000 0.352 173 M C -0.895 175.648 176.300 0.404 0.000 1.170 173 M CA -0.152 55.306 55.300 0.264 0.000 1.053 173 M CB 1.161 33.883 32.600 0.204 0.000 1.601 173 M HN 0.526 nan 8.290 nan 0.000 0.459 174 M N 5.012 124.827 119.600 0.358 0.000 2.167 174 M HA 0.724 5.392 4.480 0.315 0.000 0.333 174 M C -0.534 175.956 176.300 0.317 0.000 1.030 174 M CA -0.099 55.376 55.300 0.291 0.000 0.963 174 M CB 1.442 34.112 32.600 0.118 0.000 1.589 174 M HN 0.769 nan 8.290 nan 0.000 0.431 175 G N 3.617 112.542 108.800 0.207 0.000 2.343 175 G HA2 0.381 4.530 3.960 0.315 0.000 0.319 175 G HA3 0.381 4.530 3.960 0.315 0.000 0.319 175 G C -1.038 173.749 174.900 -0.188 0.000 1.126 175 G CA -0.470 44.500 45.100 -0.216 0.000 0.889 175 G HN 0.793 nan 8.290 nan 0.000 0.457 176 H N 2.187 121.204 119.070 -0.088 0.000 2.761 176 H HA 0.147 4.891 4.556 0.314 0.000 0.284 176 H C -1.081 174.200 175.328 -0.079 0.000 1.105 176 H CA -0.061 55.971 56.048 -0.025 0.000 1.352 176 H CB 1.292 31.057 29.762 0.005 0.000 1.423 176 H HN 0.395 nan 8.280 nan 0.000 0.464 177 F N 3.767 123.597 119.950 -0.200 0.000 2.415 177 F HA 0.242 4.955 4.527 0.310 0.000 0.348 177 F C -0.577 175.114 175.800 -0.182 0.000 1.119 177 F CA -0.588 57.281 58.000 -0.219 0.000 1.069 177 F CB 1.072 39.916 39.000 -0.260 0.000 1.124 177 F HN 0.362 nan 8.300 nan 0.000 0.472 178 D N 4.318 124.481 120.400 -0.394 0.000 2.855 178 D HA 0.284 5.112 4.640 0.315 0.000 0.241 178 D C -1.717 174.354 176.300 -0.381 0.000 1.277 178 D CA -0.091 53.755 54.000 -0.258 0.000 0.918 178 D CB 2.120 42.828 40.800 -0.154 0.000 1.462 178 D HN 0.461 nan 8.370 nan 0.000 0.559 179 S N 3.130 118.667 115.700 -0.271 0.000 2.571 179 S HA 0.516 5.175 4.470 0.315 0.000 0.284 179 S C -1.358 173.189 174.600 -0.088 0.000 1.128 179 S CA -0.746 57.308 58.200 -0.244 0.000 0.970 179 S CB 1.136 64.179 63.200 -0.262 0.000 1.039 179 S HN 0.304 nan 8.310 nan 0.000 0.485 180 K N 4.502 124.872 120.400 -0.051 0.000 2.394 180 K HA 0.426 4.935 4.320 0.315 0.000 0.260 180 K C -1.221 175.407 176.600 0.046 0.000 0.967 180 K CA -0.390 55.913 56.287 0.026 0.000 0.855 180 K CB 1.206 33.753 32.500 0.078 0.000 1.101 180 K HN 0.713 nan 8.250 nan 0.000 0.433 181 M N 2.722 122.362 119.600 0.067 0.000 2.080 181 M HA 0.206 4.875 4.480 0.315 0.000 0.350 181 M C -0.436 176.019 176.300 0.257 0.000 1.173 181 M CA -0.157 55.233 55.300 0.149 0.000 1.052 181 M CB 1.614 34.318 32.600 0.175 0.000 1.577 181 M HN 0.336 nan 8.290 nan 0.000 0.455 182 T N 3.260 117.971 114.554 0.261 0.000 2.829 182 T HA 0.409 4.948 4.350 0.315 0.000 0.280 182 T C -0.865 174.007 174.700 0.287 0.000 0.999 182 T CA -0.483 61.788 62.100 0.285 0.000 0.983 182 T CB 0.938 69.909 68.868 0.172 0.000 0.968 182 T HN 0.351 nan 8.240 nan 0.000 0.446 183 F N 3.564 123.616 119.950 0.170 0.000 2.472 183 F HA 0.282 4.995 4.527 0.311 0.000 0.364 183 F C 1.142 176.934 175.800 -0.015 0.000 1.090 183 F CA -0.962 57.037 58.000 -0.003 0.000 1.188 183 F CB 0.486 39.453 39.000 -0.056 0.000 1.105 183 F HN 0.452 nan 8.300 nan 0.000 0.536 184 N N 3.628 121.917 118.700 -0.685 0.000 2.457 184 N HA 0.031 4.960 4.740 0.315 0.000 0.180 184 N C 0.827 175.847 175.510 -0.818 0.000 1.050 184 N CA 0.605 53.314 53.050 -0.567 0.000 0.906 184 N CB -0.022 38.233 38.487 -0.387 0.000 0.968 184 N HN 0.707 nan 8.380 nan 0.000 0.445 185 G N -0.265 107.413 108.800 -1.870 0.000 2.572 185 G HA2 0.233 4.382 3.960 0.315 0.000 0.261 185 G HA3 0.233 4.382 3.960 0.315 0.000 0.261 185 G C 0.832 175.529 174.900 -0.338 0.000 1.197 185 G CA -0.049 44.327 45.100 -1.207 0.000 0.870 185 G HN 0.208 nan 8.290 nan 0.000 0.548 186 S N -0.562 115.123 115.700 -0.025 0.000 2.502 186 S HA 0.055 4.714 4.470 0.315 0.000 0.215 186 S C 1.336 176.028 174.600 0.153 0.000 1.009 186 S CA -0.075 58.162 58.200 0.061 0.000 0.908 186 S CB -0.102 63.105 63.200 0.010 0.000 0.801 186 S HN 0.825 nan 8.310 nan 0.000 0.505 187 R N 1.309 121.942 120.500 0.223 0.000 3.073 187 R HA 0.588 5.116 4.340 0.315 0.000 0.290 187 R C 0.192 176.578 176.300 0.145 0.000 1.130 187 R CA 0.069 56.265 56.100 0.160 0.000 1.186 187 R CB -0.192 30.185 30.300 0.129 0.000 1.166 187 R HN 0.195 nan 8.270 nan 0.000 0.563 188 A N 0.330 123.173 122.820 0.038 0.000 2.312 188 A HA 0.616 5.125 4.320 0.315 0.000 0.326 188 A C -0.591 176.914 177.584 -0.132 0.000 1.172 188 A CA -0.940 51.089 52.037 -0.013 0.000 0.821 188 A CB 0.733 19.734 19.000 0.001 0.000 1.166 188 A HN 0.697 nan 8.150 nan 0.000 0.493 189 I N 0.212 120.662 120.570 -0.200 0.000 2.892 189 I HA 0.407 4.766 4.170 0.315 0.000 0.306 189 I C -0.111 175.929 176.117 -0.129 0.000 1.078 189 I CA -0.653 60.456 61.300 -0.318 0.000 1.032 189 I CB 1.877 39.418 38.000 -0.764 0.000 1.229 189 I HN 0.809 nan 8.210 nan 0.000 0.435 190 E N 5.906 126.046 120.200 -0.099 0.000 2.223 190 E HA 0.257 4.796 4.350 0.315 0.000 0.282 190 E C -1.015 175.646 176.600 0.102 0.000 1.046 190 E CA -0.440 55.958 56.400 -0.003 0.000 0.857 190 E CB 0.735 30.430 29.700 -0.009 0.000 1.055 190 E HN 0.449 nan 8.360 nan 0.000 0.409 191 I N 8.501 129.140 120.570 0.115 0.000 2.269 191 I HA 0.163 4.521 4.170 0.315 0.000 0.293 191 I C -1.665 174.505 176.117 0.089 0.000 1.106 191 I CA -1.817 59.573 61.300 0.151 0.000 1.248 191 I CB 0.348 38.410 38.000 0.104 0.000 1.444 191 I HN 0.388 nan 8.210 nan 0.000 0.497 192 P HA 0.020 nan 4.420 nan 0.000 0.270 192 P C 0.328 177.639 177.300 0.019 0.000 1.221 192 P CA -0.099 63.017 63.100 0.028 0.000 0.788 192 P CB 0.606 32.308 31.700 0.004 0.000 0.904 193 G N 0.552 109.342 108.800 -0.017 0.000 2.616 193 G HA2 0.346 4.495 3.960 0.315 0.000 0.268 193 G HA3 0.346 4.495 3.960 0.315 0.000 0.268 193 G C -2.484 172.433 174.900 0.029 0.000 1.213 193 G CA -1.284 43.817 45.100 0.002 0.000 0.926 193 G HN 0.357 nan 8.290 nan 0.000 0.523 194 P HA 0.055 nan 4.420 nan 0.000 0.258 194 P C -0.296 176.830 177.300 -0.290 0.000 1.172 194 P CA 0.811 63.795 63.100 -0.195 0.000 0.762 194 P CB 0.294 31.927 31.700 -0.111 0.000 0.764 195 H N 2.069 120.683 119.070 -0.760 0.000 4.181 195 H HA 0.575 5.318 4.556 0.313 0.000 0.406 195 H C -1.057 173.331 175.328 -1.568 0.000 1.526 195 H CA -0.598 54.844 56.048 -1.011 0.000 1.012 195 H CB 0.377 29.829 29.762 -0.517 0.000 1.221 195 H HN 0.174 nan 8.280 nan 0.000 0.765 196 F N -0.927 118.581 119.950 -0.737 0.000 2.645 196 F HA 0.569 5.285 4.527 0.314 0.000 0.310 196 F C -0.826 174.542 175.800 -0.720 0.000 1.102 196 F CA -0.959 56.542 58.000 -0.831 0.000 0.952 196 F CB 2.423 40.839 39.000 -0.974 0.000 1.326 196 F HN 0.301 nan 8.300 nan 0.000 0.456 197 V N 0.853 120.545 119.914 -0.369 0.000 2.577 197 V HA 0.495 4.804 4.120 0.315 0.000 0.303 197 V C -0.595 175.318 176.094 -0.301 0.000 1.042 197 V CA -0.746 61.353 62.300 -0.334 0.000 0.872 197 V CB 2.029 33.694 31.823 -0.263 0.000 0.998 197 V HN 0.814 nan 8.190 nan 0.000 0.423 198 T N 6.363 120.661 114.554 -0.427 0.000 2.806 198 T HA 0.624 5.163 4.350 0.315 0.000 0.290 198 T C -0.216 174.224 174.700 -0.433 0.000 0.966 198 T CA -0.010 61.806 62.100 -0.474 0.000 1.060 198 T CB 0.413 68.754 68.868 -0.877 0.000 0.927 198 T HN 0.396 nan 8.240 nan 0.000 0.485 199 I N 4.543 124.953 120.570 -0.268 0.000 2.447 199 I HA 0.451 4.810 4.170 0.315 0.000 0.287 199 I C -0.759 175.273 176.117 -0.141 0.000 1.023 199 I CA -0.834 60.355 61.300 -0.186 0.000 1.083 199 I CB 1.711 39.613 38.000 -0.163 0.000 1.245 199 I HN 0.473 nan 8.210 nan 0.000 0.434 200 I N 5.135 125.643 120.570 -0.103 0.000 2.474 200 I HA 0.490 4.849 4.170 0.315 0.000 0.294 200 I C -0.218 175.854 176.117 -0.075 0.000 1.005 200 I CA -0.178 61.077 61.300 -0.075 0.000 1.113 200 I CB 2.233 40.211 38.000 -0.037 0.000 1.289 200 I HN 0.439 nan 8.210 nan 0.000 0.436 201 T N 5.016 119.532 114.554 -0.064 0.000 2.921 201 T HA 0.485 5.024 4.350 0.315 0.000 0.297 201 T C -0.865 173.817 174.700 -0.029 0.000 1.013 201 T CA -0.915 61.153 62.100 -0.053 0.000 0.990 201 T CB 1.727 70.577 68.868 -0.031 0.000 1.023 201 T HN 0.543 nan 8.240 nan 0.000 0.447 202 K N 2.371 122.754 120.400 -0.028 0.000 2.501 202 K HA 0.469 4.978 4.320 0.315 0.000 0.252 202 K C -1.274 175.317 176.600 -0.015 0.000 0.934 202 K CA -0.650 55.630 56.287 -0.013 0.000 0.797 202 K CB 1.812 34.303 32.500 -0.016 0.000 1.270 202 K HN 0.555 nan 8.250 nan 0.000 0.431 203 Q N 3.888 123.682 119.800 -0.010 0.000 2.309 203 Q HA 0.532 5.061 4.340 0.315 0.000 0.264 203 Q C -0.746 175.219 176.000 -0.059 0.000 1.008 203 Q CA -0.849 54.929 55.803 -0.042 0.000 0.853 203 Q CB 2.305 31.022 28.738 -0.035 0.000 1.314 203 Q HN 0.668 nan 8.270 nan 0.000 0.448 204 M N -0.428 119.118 119.600 -0.090 0.000 2.569 204 M HA 0.618 5.287 4.480 0.315 0.000 0.279 204 M C -1.475 174.743 176.300 -0.137 0.000 1.253 204 M CA -1.136 54.113 55.300 -0.084 0.000 0.867 204 M CB 2.133 34.713 32.600 -0.034 0.000 1.727 204 M HN 0.242 nan 8.290 nan 0.000 0.467 205 R N 1.769 122.189 120.500 -0.135 0.000 2.234 205 R HA 0.261 4.790 4.340 0.315 0.000 0.324 205 R C -1.065 175.283 176.300 0.080 0.000 1.054 205 R CA -0.511 55.483 56.100 -0.177 0.000 0.912 205 R CB 0.340 30.524 30.300 -0.194 0.000 1.030 205 R HN 0.776 nan 8.270 nan 0.000 0.455 206 D N 2.696 123.344 120.400 0.412 0.000 2.344 206 D HA -0.026 4.802 4.640 0.315 0.000 0.253 206 D C 0.844 177.288 176.300 0.240 0.000 1.255 206 D CA -0.098 54.075 54.000 0.288 0.000 0.894 206 D CB 0.922 41.851 40.800 0.216 0.000 1.067 206 D HN 0.573 nan 8.370 nan 0.000 0.492 207 T N 0.078 114.706 114.554 0.123 0.000 3.163 207 T HA -0.101 4.438 4.350 0.315 0.000 0.260 207 T C 1.572 176.305 174.700 0.055 0.000 1.156 207 T CA 0.788 62.944 62.100 0.094 0.000 1.072 207 T CB -0.256 68.644 68.868 0.053 0.000 0.937 207 T HN 0.279 nan 8.240 nan 0.000 0.528 208 S N 0.546 116.260 115.700 0.024 0.000 2.421 208 S HA 0.030 4.688 4.470 0.315 0.000 0.224 208 S C 0.767 175.343 174.600 -0.041 0.000 1.035 208 S CA -0.026 58.166 58.200 -0.013 0.000 0.953 208 S CB -0.409 62.771 63.200 -0.033 0.000 0.810 208 S HN 0.469 nan 8.310 nan 0.000 0.497 209 D N 1.679 122.016 120.400 -0.105 0.000 2.344 209 D HA 0.281 5.110 4.640 0.315 0.000 0.253 209 D C 0.429 176.703 176.300 -0.044 0.000 1.255 209 D CA -0.159 53.730 54.000 -0.183 0.000 0.894 209 D CB 0.976 41.479 40.800 -0.495 0.000 1.067 209 D HN -0.113 nan 8.370 nan 0.000 0.492 210 K N 2.378 122.788 120.400 0.015 0.000 2.439 210 K HA 0.057 4.566 4.320 0.315 0.000 0.197 210 K C 0.675 177.344 176.600 0.115 0.000 1.041 210 K CA 0.331 56.660 56.287 0.070 0.000 0.970 210 K CB -0.036 32.490 32.500 0.043 0.000 0.773 210 K HN 0.402 nan 8.250 nan 0.000 0.479 211 R N 0.855 121.433 120.500 0.130 0.000 2.637 211 R HA 0.069 4.598 4.340 0.315 0.000 0.269 211 R C -0.229 176.232 176.300 0.269 0.000 1.089 211 R CA -0.573 55.627 56.100 0.167 0.000 1.177 211 R CB 0.273 30.658 30.300 0.141 0.000 1.091 211 R HN -0.052 nan 8.270 nan 0.000 0.540 212 D N 1.650 122.187 120.400 0.228 0.000 2.342 212 D HA 0.039 4.868 4.640 0.315 0.000 0.260 212 D C -0.772 175.703 176.300 0.291 0.000 1.278 212 D CA 0.476 54.631 54.000 0.258 0.000 0.910 212 D CB -0.028 40.941 40.800 0.281 0.000 1.079 212 D HN 0.495 nan 8.370 nan 0.000 0.496 213 H N -0.135 118.882 119.070 -0.088 0.000 2.990 213 H HA 0.733 5.477 4.556 0.313 0.000 0.343 213 H C -1.169 173.596 175.328 -0.938 0.000 1.270 213 H CA -1.184 54.581 56.048 -0.473 0.000 1.118 213 H CB 1.073 30.616 29.762 -0.365 0.000 1.861 213 H HN 0.023 nan 8.280 nan 0.000 0.544 214 V N -1.751 117.449 119.914 -1.190 0.000 3.007 214 V HA 0.633 4.942 4.120 0.315 0.000 0.311 214 V C -0.539 175.283 176.094 -0.453 0.000 1.120 214 V CA -0.938 60.840 62.300 -0.871 0.000 0.980 214 V CB 1.345 32.631 31.823 -0.894 0.000 1.033 214 V HN 1.045 nan 8.190 nan 0.000 0.429 215 C N 3.102 122.279 119.300 -0.206 0.000 2.341 215 C HA 0.782 5.431 4.460 0.315 0.000 0.338 215 C C -0.072 174.879 174.990 -0.066 0.000 1.257 215 C CA -0.066 58.920 59.018 -0.053 0.000 1.883 215 C CB 0.490 28.274 27.740 0.072 0.000 2.334 215 C HN 1.044 nan 8.230 nan 0.000 0.524 216 Q N 2.703 122.491 119.800 -0.020 0.000 2.274 216 Q HA 0.444 4.973 4.340 0.315 0.000 0.268 216 Q C -0.741 175.247 176.000 -0.020 0.000 1.015 216 Q CA -0.426 55.365 55.803 -0.020 0.000 0.775 216 Q CB 1.149 29.886 28.738 -0.001 0.000 1.256 216 Q HN 0.828 nan 8.270 nan 0.000 0.442 217 R N 2.768 123.239 120.500 -0.047 0.000 2.407 217 R HA 0.362 4.891 4.340 0.315 0.000 0.303 217 R C -1.177 175.023 176.300 -0.167 0.000 0.981 217 R CA -0.209 55.840 56.100 -0.085 0.000 0.905 217 R CB 1.382 31.656 30.300 -0.043 0.000 1.099 217 R HN 0.711 nan 8.270 nan 0.000 0.459 218 E N 3.591 123.589 120.200 -0.336 0.000 2.256 218 E HA 0.268 4.807 4.350 0.315 0.000 0.268 218 E C -1.622 174.797 176.600 -0.302 0.000 0.877 218 E CA -0.827 55.341 56.400 -0.386 0.000 0.757 218 E CB 2.105 31.476 29.700 -0.548 0.000 1.183 218 E HN 0.337 nan 8.360 nan 0.000 0.418 219 V N 3.100 122.943 119.914 -0.118 0.000 2.347 219 V HA 0.700 5.009 4.120 0.315 0.000 0.280 219 V C -0.424 175.692 176.094 0.036 0.000 1.021 219 V CA -0.323 61.986 62.300 0.014 0.000 0.847 219 V CB 0.980 32.838 31.823 0.057 0.000 0.990 219 V HN 0.722 nan 8.190 nan 0.000 0.444 220 A N 6.052 128.945 122.820 0.122 0.000 2.381 220 A HA 0.900 5.409 4.320 0.315 0.000 0.299 220 A C -1.275 176.388 177.584 0.131 0.000 1.049 220 A CA -0.535 51.533 52.037 0.052 0.000 0.715 220 A CB 1.256 20.316 19.000 0.100 0.000 1.222 220 A HN 1.047 nan 8.150 nan 0.000 0.428 221 Y N -0.131 120.155 120.300 -0.023 0.000 2.504 221 Y HA 0.819 5.557 4.550 0.314 0.000 0.344 221 Y C -0.033 175.777 175.900 -0.149 0.000 1.023 221 Y CA -1.044 57.012 58.100 -0.074 0.000 1.020 221 Y CB 1.049 39.486 38.460 -0.040 0.000 1.282 221 Y HN 0.891 nan 8.280 nan 0.000 0.454 222 A N 2.773 125.446 122.820 -0.244 0.000 2.286 222 A HA 0.811 5.320 4.320 0.315 0.000 0.286 222 A C -0.918 176.634 177.584 -0.054 0.000 1.097 222 A CA -0.093 51.684 52.037 -0.434 0.000 0.821 222 A CB 0.033 18.265 19.000 -1.279 0.000 1.076 222 A HN 1.160 nan 8.150 nan 0.000 0.490 223 H N -1.559 117.490 119.070 -0.036 0.000 3.042 223 H HA 0.725 5.470 4.556 0.315 0.000 0.346 223 H C -0.641 174.767 175.328 0.134 0.000 1.294 223 H CA -0.196 55.885 56.048 0.055 0.000 1.141 223 H CB 0.885 30.713 29.762 0.110 0.000 1.872 223 H HN 0.761 nan 8.280 nan 0.000 0.541 224 S N 0.614 116.440 115.700 0.209 0.000 2.715 224 S HA 0.762 5.421 4.470 0.315 0.000 0.307 224 S C -1.135 173.656 174.600 0.317 0.000 1.119 224 S CA -0.779 57.525 58.200 0.174 0.000 0.937 224 S CB 1.786 65.011 63.200 0.041 0.000 1.150 224 S HN 0.596 nan 8.310 nan 0.000 0.521 225 V N 2.694 122.788 119.914 0.300 0.000 2.409 225 V HA 0.463 4.772 4.120 0.315 0.000 0.291 225 V C -2.280 173.896 176.094 0.137 0.000 1.020 225 V CA -1.743 60.700 62.300 0.238 0.000 0.848 225 V CB 1.086 33.068 31.823 0.265 0.000 0.990 225 V HN 0.910 nan 8.190 nan 0.000 0.430 226 P HA 0.035 nan 4.420 nan 0.000 0.259 226 P C -0.524 176.811 177.300 0.058 0.000 1.163 226 P CA 0.200 63.337 63.100 0.061 0.000 0.760 226 P CB 0.244 31.971 31.700 0.045 0.000 0.762 227 R N 4.066 124.596 120.500 0.050 0.000 2.287 227 R HA 0.347 4.876 4.340 0.315 0.000 0.327 227 R C 0.740 177.062 176.300 0.037 0.000 1.109 227 R CA -0.800 55.328 56.100 0.048 0.000 1.013 227 R CB -0.059 30.268 30.300 0.045 0.000 1.126 227 R HN 0.532 nan 8.270 nan 0.000 0.503 228 I N -0.202 120.389 120.570 0.035 0.000 2.989 228 I HA -0.155 4.204 4.170 0.315 0.000 0.311 228 I C 1.004 177.137 176.117 0.025 0.000 1.221 228 I CA 0.342 61.658 61.300 0.027 0.000 1.449 228 I CB 0.547 38.563 38.000 0.026 0.000 1.325 228 I HN 0.628 nan 8.210 nan 0.000 0.557 229 T N 1.436 116.002 114.554 0.021 0.000 3.053 229 T HA 0.094 4.633 4.350 0.315 0.000 0.236 229 T C 0.886 175.596 174.700 0.016 0.000 0.996 229 T CA 0.418 62.530 62.100 0.019 0.000 1.185 229 T CB -0.503 68.375 68.868 0.017 0.000 0.892 229 T HN 0.792 nan 8.240 nan 0.000 0.432 230 S N 1.801 117.510 115.700 0.015 0.000 2.549 230 S HA 0.591 5.249 4.470 0.315 0.000 0.283 230 S C 0.920 175.529 174.600 0.014 0.000 1.320 230 S CA -0.362 57.846 58.200 0.013 0.000 1.058 230 S CB 1.015 64.222 63.200 0.011 0.000 0.882 230 S HN 0.680 nan 8.310 nan 0.000 0.498 231 A N 2.464 125.292 122.820 0.013 0.000 2.359 231 A HA 0.367 4.876 4.320 0.315 0.000 0.240 231 A C 1.067 178.658 177.584 0.011 0.000 1.306 231 A CA 0.007 52.052 52.037 0.013 0.000 0.898 231 A CB -1.012 17.996 19.000 0.013 0.000 0.956 231 A HN 0.983 nan 8.150 nan 0.000 0.497 232 I N -5.671 114.905 120.570 0.010 0.000 3.674 232 I HA 0.671 5.030 4.170 0.315 0.000 0.248 232 I C 0.826 176.948 176.117 0.008 0.000 1.134 232 I CA 0.142 61.447 61.300 0.008 0.000 1.519 232 I CB 0.296 38.301 38.000 0.008 0.000 1.598 232 I HN 0.094 nan 8.210 nan 0.000 0.442 233 G N 0.000 108.805 108.800 0.008 0.000 5.446 233 G HA2 0.000 4.149 3.960 0.315 0.000 0.244 233 G HA3 0.000 4.149 3.960 0.315 0.000 0.244 233 G CA 0.000 45.104 45.100 0.007 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925