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 3knr_1_C DATA FIRST_RESID 15 DATA SEQUENCE TISISQLNKN VWVHTELGSF NGEAVPSNGL VLNTSKGLVL VDSSWDDKLT DATA SEQUENCE KELIEMVEKK FQKRVTDVII THAHADRIGG IKTLKERGIK AHSTALTAEL DATA SEQUENCE AKKNGYEEPL GDLQTVTNLK FGNMKVETFY PGKGHTEDNI VVWLPQYNIL DATA SEQUENCE VGGDLVKSTS AKDLGNVADA YVNEWSTSIE NVLKRYRNIN AVVPGHGEVG DATA SEQUENCE DKGLLLHTLD LLK 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.756 174.700 0.093 0.000 1.109 15 T CA 0.000 62.139 62.100 0.064 0.000 1.349 15 T CB 0.000 68.898 68.868 0.050 0.000 0.612 16 I N 2.150 122.766 120.570 0.078 0.000 2.436 16 I HA 0.704 4.874 4.170 -0.001 0.000 0.289 16 I C -0.638 175.529 176.117 0.083 0.000 1.010 16 I CA -0.840 60.516 61.300 0.094 0.000 1.098 16 I CB 2.190 40.236 38.000 0.076 0.000 1.266 16 I HN 0.086 nan 8.210 nan 0.000 0.434 17 S N 6.244 122.011 115.700 0.112 0.000 2.568 17 S HA 0.685 5.155 4.470 -0.001 0.000 0.293 17 S C -0.714 173.978 174.600 0.153 0.000 1.089 17 S CA -0.589 57.678 58.200 0.112 0.000 0.945 17 S CB 2.218 65.485 63.200 0.111 0.000 1.077 17 S HN 0.290 nan 8.310 nan 0.000 0.485 18 I N 2.277 122.950 120.570 0.172 0.000 2.545 18 I HA 0.569 4.738 4.170 -0.001 0.000 0.292 18 I C -0.226 176.138 176.117 0.412 0.000 1.040 18 I CA -0.427 61.042 61.300 0.282 0.000 1.068 18 I CB 1.827 39.936 38.000 0.181 0.000 1.251 18 I HN 0.665 nan 8.210 nan 0.000 0.424 19 S N 5.651 121.614 115.700 0.438 0.000 2.541 19 S HA 0.440 4.910 4.470 -0.001 0.000 0.280 19 S C -0.942 173.684 174.600 0.043 0.000 1.112 19 S CA -0.604 57.753 58.200 0.261 0.000 0.925 19 S CB 2.350 65.614 63.200 0.107 0.000 1.067 19 S HN 0.667 nan 8.310 nan 0.000 0.479 20 Q N 3.339 122.853 119.800 -0.476 0.000 2.261 20 Q HA 0.462 4.801 4.340 -0.001 0.000 0.252 20 Q C 0.171 175.820 176.000 -0.584 0.000 0.915 20 Q CA -0.493 54.621 55.803 -1.147 0.000 0.915 20 Q CB 0.942 28.664 28.738 -1.693 0.000 1.204 20 Q HN 0.887 nan 8.270 nan 0.000 0.421 21 L N 2.469 123.378 121.223 -0.523 0.000 2.269 21 L HA 0.197 4.537 4.340 -0.001 0.000 0.200 21 L C 0.513 177.172 176.870 -0.351 0.000 1.069 21 L CA 0.242 54.882 54.840 -0.333 0.000 0.804 21 L CB -0.154 41.765 42.059 -0.233 0.000 0.987 21 L HN 0.707 nan 8.230 nan 0.000 0.468 22 N N -1.729 116.718 118.700 -0.422 0.000 3.439 22 N HA 0.075 4.815 4.740 -0.001 0.000 0.313 22 N C 0.215 175.533 175.510 -0.322 0.000 1.598 22 N CA -0.743 52.093 53.050 -0.356 0.000 0.830 22 N CB 0.819 39.091 38.487 -0.357 0.000 1.849 22 N HN -0.212 nan 8.380 nan 0.000 0.598 23 K N -0.753 119.535 120.400 -0.188 0.000 2.044 23 K HA -0.013 4.307 4.320 -0.001 0.000 0.210 23 K C 0.122 176.782 176.600 0.100 0.000 1.049 23 K CA 1.808 58.085 56.287 -0.017 0.000 0.927 23 K CB -0.217 32.286 32.500 0.006 0.000 0.713 23 K HN 0.492 nan 8.250 nan 0.000 0.443 24 N N -0.089 118.582 118.700 -0.047 0.000 2.203 24 N HA 0.087 4.826 4.740 -0.001 0.000 0.207 24 N C -1.203 174.304 175.510 -0.006 0.000 1.130 24 N CA 0.110 53.157 53.050 -0.005 0.000 0.861 24 N CB 1.407 39.869 38.487 -0.042 0.000 1.005 24 N HN -0.081 nan 8.380 nan 0.000 0.507 25 V N 1.191 121.069 119.914 -0.060 0.000 2.483 25 V HA 0.448 4.567 4.120 -0.001 0.000 0.297 25 V C -1.069 175.019 176.094 -0.009 0.000 1.027 25 V CA -0.804 61.471 62.300 -0.042 0.000 0.855 25 V CB 1.372 33.071 31.823 -0.205 0.000 0.995 25 V HN 0.045 nan 8.190 nan 0.000 0.424 26 W N 2.578 123.843 121.300 -0.057 0.000 2.882 26 W HA 0.766 5.425 4.660 -0.001 0.000 0.345 26 W C -0.580 175.946 176.519 0.012 0.000 1.125 26 W CA -0.915 56.441 57.345 0.018 0.000 1.167 26 W CB 1.690 31.229 29.460 0.132 0.000 1.431 26 W HN 0.277 nan 8.180 nan 0.000 0.543 27 V N 2.043 122.103 119.914 0.244 0.000 2.439 27 V HA 0.279 4.398 4.120 -0.001 0.000 0.282 27 V C -0.239 175.978 176.094 0.204 0.000 1.039 27 V CA -0.803 61.569 62.300 0.120 0.000 0.913 27 V CB 0.528 32.373 31.823 0.035 0.000 0.983 27 V HN 0.584 nan 8.190 nan 0.000 0.460 28 H N 1.154 120.288 119.070 0.106 0.000 2.463 28 H HA 0.828 5.384 4.556 -0.001 0.000 0.332 28 H C -0.655 174.710 175.328 0.062 0.000 1.127 28 H CA -0.654 55.447 56.048 0.089 0.000 1.238 28 H CB 1.594 31.392 29.762 0.060 0.000 1.478 28 H HN 0.499 nan 8.280 nan 0.000 0.499 29 T N 3.401 118.073 114.554 0.197 0.000 2.991 29 T HA 0.328 4.678 4.350 -0.001 0.000 0.303 29 T C -0.978 173.847 174.700 0.208 0.000 1.015 29 T CA -0.864 61.321 62.100 0.143 0.000 1.007 29 T CB 1.306 70.240 68.868 0.110 0.000 1.034 29 T HN 0.703 nan 8.240 nan 0.000 0.446 30 E N 1.975 122.329 120.200 0.257 0.000 2.222 30 E HA 0.534 4.884 4.350 -0.001 0.000 0.267 30 E C -0.726 176.123 176.600 0.414 0.000 0.884 30 E CA -0.690 55.896 56.400 0.309 0.000 0.764 30 E CB 1.655 31.565 29.700 0.351 0.000 1.169 30 E HN 0.458 nan 8.360 nan 0.000 0.413 31 L N 2.584 123.978 121.223 0.285 0.000 2.261 31 L HA 0.489 4.829 4.340 -0.001 0.000 0.289 31 L C 0.855 177.796 176.870 0.117 0.000 1.059 31 L CA -0.699 54.279 54.840 0.230 0.000 0.816 31 L CB 0.680 42.812 42.059 0.122 0.000 1.191 31 L HN 0.591 nan 8.230 nan 0.000 0.431 32 G N 1.565 110.330 108.800 -0.058 0.000 2.572 32 G HA2 0.272 4.231 3.960 -0.001 0.000 0.261 32 G HA3 0.272 4.231 3.960 -0.001 0.000 0.261 32 G C -0.423 174.170 174.900 -0.511 0.000 1.197 32 G CA -0.284 44.433 45.100 -0.638 0.000 0.870 32 G HN 0.477 nan 8.290 nan 0.000 0.548 33 S N -0.200 115.018 115.700 -0.804 0.000 2.566 33 S HA 0.647 5.116 4.470 -0.001 0.000 0.324 33 S C -1.264 172.808 174.600 -0.881 0.000 1.081 33 S CA -0.708 57.152 58.200 -0.566 0.000 1.105 33 S CB -0.154 62.827 63.200 -0.364 0.000 0.981 33 S HN 0.320 nan 8.310 nan 0.000 0.464 34 F N 3.980 123.812 119.950 -0.196 0.000 2.499 34 F HA 0.441 4.968 4.527 -0.001 0.000 0.333 34 F C 0.642 176.383 175.800 -0.099 0.000 1.138 34 F CA -0.934 56.968 58.000 -0.163 0.000 0.945 34 F CB 1.372 40.245 39.000 -0.212 0.000 1.181 34 F HN 0.519 nan 8.300 nan 0.000 0.435 35 N N 2.332 121.063 118.700 0.052 0.000 2.716 35 N HA -0.213 4.527 4.740 -0.001 0.000 0.250 35 N C 1.105 176.618 175.510 0.006 0.000 1.033 35 N CA 1.388 54.455 53.050 0.028 0.000 0.727 35 N CB -1.100 37.416 38.487 0.049 0.000 0.950 35 N HN 1.155 nan 8.380 nan 0.000 0.541 36 G N -1.231 107.554 108.800 -0.025 0.000 2.155 36 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.257 36 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.257 36 G C -0.201 174.692 174.900 -0.012 0.000 0.983 36 G CA 0.754 45.838 45.100 -0.027 0.000 0.676 36 G HN 0.609 nan 8.290 nan 0.000 0.528 37 E N 0.236 120.439 120.200 0.005 0.000 2.191 37 E HA 0.611 4.960 4.350 -0.001 0.000 0.278 37 E C 0.406 177.016 176.600 0.017 0.000 0.972 37 E CA -0.176 56.238 56.400 0.023 0.000 0.804 37 E CB 1.608 31.336 29.700 0.046 0.000 1.110 37 E HN 0.526 nan 8.360 nan 0.000 0.394 38 A N 2.624 125.456 122.820 0.020 0.000 2.366 38 A HA 0.390 4.710 4.320 -0.001 0.000 0.272 38 A C -0.349 177.282 177.584 0.080 0.000 1.135 38 A CA -0.403 51.651 52.037 0.027 0.000 0.804 38 A CB 0.473 19.495 19.000 0.036 0.000 1.064 38 A HN 0.368 nan 8.150 nan 0.000 0.499 39 V N 5.990 125.971 119.914 0.111 0.000 2.447 39 V HA 0.387 4.507 4.120 -0.001 0.000 0.292 39 V C -2.339 174.011 176.094 0.427 0.000 1.021 39 V CA -1.336 61.085 62.300 0.202 0.000 0.850 39 V CB 1.879 33.769 31.823 0.112 0.000 1.005 39 V HN 0.873 nan 8.190 nan 0.000 0.426 40 P HA 0.335 nan 4.420 nan 0.000 0.278 40 P C -0.656 177.036 177.300 0.653 0.000 1.238 40 P CA -0.204 63.180 63.100 0.473 0.000 0.794 40 P CB 1.817 33.689 31.700 0.287 0.000 0.955 41 S N 2.022 117.967 115.700 0.410 0.000 2.547 41 S HA 0.458 4.928 4.470 -0.001 0.000 0.281 41 S C -0.806 173.714 174.600 -0.134 0.000 1.118 41 S CA -0.743 57.420 58.200 -0.062 0.000 0.947 41 S CB 0.471 63.382 63.200 -0.483 0.000 1.053 41 S HN 0.304 nan 8.310 nan 0.000 0.482 42 N N 1.613 120.142 118.700 -0.285 0.000 2.430 42 N HA 0.743 5.483 4.740 -0.001 0.000 0.298 42 N C 0.039 175.270 175.510 -0.464 0.000 1.130 42 N CA -0.426 52.447 53.050 -0.295 0.000 0.894 42 N CB 1.788 40.152 38.487 -0.205 0.000 1.209 42 N HN 0.804 nan 8.380 nan 0.000 0.503 43 G N -0.324 107.981 108.800 -0.826 0.000 2.749 43 G HA2 0.608 4.568 3.960 -0.001 0.000 0.300 43 G HA3 0.608 4.568 3.960 -0.001 0.000 0.300 43 G C -1.544 172.999 174.900 -0.594 0.000 1.352 43 G CA -0.450 44.178 45.100 -0.788 0.000 0.789 43 G HN 0.331 nan 8.290 nan 0.000 0.509 44 L N -0.238 120.890 121.223 -0.158 0.000 2.333 44 L HA 0.723 5.063 4.340 -0.001 0.000 0.269 44 L C -0.742 176.250 176.870 0.203 0.000 1.010 44 L CA -1.109 53.752 54.840 0.035 0.000 0.818 44 L CB 2.341 44.406 42.059 0.010 0.000 1.306 44 L HN 0.267 nan 8.230 nan 0.000 0.430 45 V N 3.635 123.652 119.914 0.172 0.000 2.444 45 V HA 0.431 4.550 4.120 -0.001 0.000 0.294 45 V C -0.300 175.781 176.094 -0.022 0.000 1.022 45 V CA -0.512 61.829 62.300 0.068 0.000 0.850 45 V CB 1.816 33.683 31.823 0.073 0.000 0.992 45 V HN 0.472 nan 8.190 nan 0.000 0.426 46 L N 4.152 125.306 121.223 -0.114 0.000 2.305 46 L HA 0.554 4.894 4.340 -0.001 0.000 0.284 46 L C -0.101 176.627 176.870 -0.236 0.000 1.013 46 L CA -0.437 54.326 54.840 -0.128 0.000 0.819 46 L CB 1.531 43.533 42.059 -0.095 0.000 1.227 46 L HN 0.541 nan 8.230 nan 0.000 0.417 47 N N 2.530 121.065 118.700 -0.275 0.000 2.439 47 N HA 0.271 5.011 4.740 -0.001 0.000 0.249 47 N C -0.505 174.919 175.510 -0.142 0.000 1.003 47 N CA -0.150 52.689 53.050 -0.352 0.000 0.942 47 N CB 1.094 39.261 38.487 -0.533 0.000 1.115 47 N HN 0.725 nan 8.380 nan 0.000 0.505 48 T N -0.532 113.963 114.554 -0.098 0.000 2.940 48 T HA 0.328 4.678 4.350 -0.001 0.000 0.288 48 T C 1.223 175.924 174.700 0.002 0.000 1.045 48 T CA -0.431 61.662 62.100 -0.011 0.000 1.018 48 T CB 0.739 69.633 68.868 0.043 0.000 1.151 48 T HN 0.288 nan 8.240 nan 0.000 0.529 49 S N 0.062 115.780 115.700 0.030 0.000 2.547 49 S HA 0.040 4.509 4.470 -0.001 0.000 0.235 49 S C 1.093 175.712 174.600 0.032 0.000 0.980 49 S CA 0.149 58.367 58.200 0.029 0.000 0.941 49 S CB -0.350 62.870 63.200 0.034 0.000 0.763 49 S HN 0.651 nan 8.310 nan 0.000 0.532 50 K N 1.106 121.533 120.400 0.045 0.000 2.438 50 K HA 0.450 4.770 4.320 -0.001 0.000 0.205 50 K C 0.794 177.418 176.600 0.039 0.000 1.033 50 K CA 0.476 56.796 56.287 0.054 0.000 1.089 50 K CB 0.733 33.287 32.500 0.091 0.000 0.857 50 K HN 0.495 nan 8.250 nan 0.000 0.522 51 G N 0.642 109.444 108.800 0.004 0.000 2.347 51 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.341 51 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.341 51 G C -1.597 173.246 174.900 -0.095 0.000 1.287 51 G CA -1.119 43.961 45.100 -0.033 0.000 0.984 51 G HN 0.002 nan 8.290 nan 0.000 0.526 52 L N -0.031 121.117 121.223 -0.125 0.000 2.312 52 L HA 0.658 4.997 4.340 -0.001 0.000 0.281 52 L C 0.155 176.898 176.870 -0.212 0.000 1.070 52 L CA -1.032 53.695 54.840 -0.190 0.000 0.805 52 L CB 1.491 43.448 42.059 -0.170 0.000 1.174 52 L HN 0.390 nan 8.230 nan 0.000 0.434 53 V N 4.672 124.423 119.914 -0.271 0.000 2.487 53 V HA 0.444 4.564 4.120 -0.001 0.000 0.298 53 V C 0.025 175.993 176.094 -0.209 0.000 1.028 53 V CA -0.498 61.588 62.300 -0.356 0.000 0.860 53 V CB 2.025 33.431 31.823 -0.695 0.000 0.991 53 V HN 0.515 nan 8.190 nan 0.000 0.427 54 L N 4.583 125.721 121.223 -0.140 0.000 2.322 54 L HA 0.628 4.967 4.340 -0.001 0.000 0.279 54 L C -0.497 176.372 176.870 -0.002 0.000 1.036 54 L CA -0.941 53.877 54.840 -0.036 0.000 0.807 54 L CB 1.986 44.021 42.059 -0.041 0.000 1.226 54 L HN 0.328 nan 8.230 nan 0.000 0.433 55 V N 2.274 122.222 119.914 0.057 0.000 2.364 55 V HA 0.287 4.407 4.120 -0.001 0.000 0.272 55 V C -0.498 175.652 176.094 0.092 0.000 1.036 55 V CA -0.394 61.935 62.300 0.048 0.000 0.880 55 V CB 0.666 32.502 31.823 0.020 0.000 0.991 55 V HN 0.818 nan 8.190 nan 0.000 0.460 56 D N 2.441 122.876 120.400 0.058 0.000 10.788 56 D HA -0.147 4.493 4.640 -0.001 0.000 0.346 56 D C 0.463 176.823 176.300 0.100 0.000 3.133 56 D CA 1.027 55.050 54.000 0.038 0.000 2.671 56 D CB 0.014 40.789 40.800 -0.041 0.000 1.209 56 D HN 0.783 nan 8.370 nan 0.000 0.941 57 S N 0.011 115.710 115.700 -0.001 0.000 3.161 57 S HA 0.710 5.180 4.470 -0.001 0.000 0.214 57 S C 0.509 175.107 174.600 -0.003 0.000 1.105 57 S CA 0.627 58.804 58.200 -0.038 0.000 1.369 57 S CB 1.713 64.876 63.200 -0.062 0.000 0.959 57 S HN 0.653 nan 8.310 nan 0.000 0.572 58 S N -2.049 113.634 115.700 -0.028 0.000 2.794 58 S HA 0.444 4.914 4.470 -0.001 0.000 0.299 58 S C -0.120 174.499 174.600 0.032 0.000 1.179 58 S CA -0.671 57.518 58.200 -0.018 0.000 0.838 58 S CB -0.056 63.199 63.200 0.092 0.000 1.206 58 S HN 0.680 nan 8.310 nan 0.000 0.523 59 W N 1.910 123.281 121.300 0.120 0.000 2.350 59 W HA -0.020 4.640 4.660 0.000 0.000 0.289 59 W C 0.746 177.351 176.519 0.143 0.000 1.215 59 W CA 1.374 58.822 57.345 0.171 0.000 1.236 59 W CB -0.088 29.521 29.460 0.249 0.000 1.130 59 W HN 0.765 nan 8.180 nan 0.000 0.541 60 D N -4.085 116.507 120.400 0.320 0.000 2.768 60 D HA 0.023 4.663 4.640 -0.001 0.000 0.327 60 D C 0.338 176.721 176.300 0.137 0.000 1.302 60 D CA -0.551 53.581 54.000 0.219 0.000 0.897 60 D CB 0.132 41.049 40.800 0.196 0.000 1.420 60 D HN -0.313 nan 8.370 nan 0.000 0.494 61 D N -0.349 120.116 120.400 0.107 0.000 2.117 61 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 61 D C 1.595 177.926 176.300 0.052 0.000 0.982 61 D CA 1.133 55.174 54.000 0.069 0.000 0.828 61 D CB 0.129 40.966 40.800 0.061 0.000 0.967 61 D HN 0.466 nan 8.370 nan 0.000 0.464 62 K N 0.842 121.273 120.400 0.052 0.000 2.020 62 K HA -0.151 4.169 4.320 -0.001 0.000 0.212 62 K C 2.325 178.950 176.600 0.042 0.000 1.050 62 K CA 0.993 57.301 56.287 0.036 0.000 0.929 62 K CB -0.196 32.319 32.500 0.026 0.000 0.714 62 K HN 0.073 nan 8.250 nan 0.000 0.443 63 L N 0.241 121.507 121.223 0.073 0.000 2.156 63 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 63 L C 2.402 179.307 176.870 0.058 0.000 1.095 63 L CA 1.281 56.175 54.840 0.090 0.000 0.770 63 L CB -0.367 41.799 42.059 0.178 0.000 0.914 63 L HN 0.298 nan 8.230 nan 0.000 0.439 64 T N -0.555 114.027 114.554 0.047 0.000 2.777 64 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 64 T C 1.917 176.606 174.700 -0.018 0.000 1.040 64 T CA 1.153 63.253 62.100 0.001 0.000 1.141 64 T CB -0.022 68.847 68.868 0.003 0.000 0.868 64 T HN 0.256 nan 8.240 nan 0.000 0.444 65 K N 0.919 121.318 120.400 -0.001 0.000 2.057 65 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 65 K C 2.422 179.013 176.600 -0.015 0.000 1.049 65 K CA 1.352 57.633 56.287 -0.009 0.000 0.931 65 K CB -0.102 32.398 32.500 -0.000 0.000 0.714 65 K HN 0.448 nan 8.250 nan 0.000 0.440 66 E N 0.730 120.927 120.200 -0.005 0.000 2.110 66 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 66 E C 1.981 178.568 176.600 -0.022 0.000 0.988 66 E CA 0.855 57.250 56.400 -0.007 0.000 0.804 66 E CB -0.067 29.638 29.700 0.009 0.000 0.745 66 E HN 0.115 nan 8.360 nan 0.000 0.458 67 L N 1.085 122.288 121.223 -0.032 0.000 2.017 67 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 67 L C 2.038 178.854 176.870 -0.090 0.000 1.073 67 L CA 1.606 56.401 54.840 -0.075 0.000 0.745 67 L CB -0.281 41.692 42.059 -0.144 0.000 0.894 67 L HN 0.093 nan 8.230 nan 0.000 0.432 68 I N -0.332 120.188 120.570 -0.082 0.000 2.179 68 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 68 I C 2.563 178.650 176.117 -0.050 0.000 1.088 68 I CA 1.716 62.974 61.300 -0.070 0.000 1.357 68 I CB -0.418 37.547 38.000 -0.058 0.000 1.051 68 I HN 0.455 nan 8.210 nan 0.000 0.409 69 E N 1.046 121.221 120.200 -0.042 0.000 2.085 69 E HA -0.305 4.045 4.350 -0.001 0.000 0.194 69 E C 2.336 178.906 176.600 -0.050 0.000 0.994 69 E CA 1.615 57.992 56.400 -0.038 0.000 0.801 69 E CB -0.106 29.576 29.700 -0.031 0.000 0.743 69 E HN 0.388 nan 8.360 nan 0.000 0.453 70 M N 0.521 120.088 119.600 -0.056 0.000 2.086 70 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 70 M C 2.321 178.559 176.300 -0.104 0.000 1.067 70 M CA 2.041 57.295 55.300 -0.076 0.000 1.116 70 M CB -0.067 32.497 32.600 -0.061 0.000 1.348 70 M HN 0.253 nan 8.290 nan 0.000 0.407 71 V N -2.057 117.819 119.914 -0.062 0.000 2.453 71 V HA -0.164 3.956 4.120 -0.001 0.000 0.247 71 V C 1.721 177.846 176.094 0.053 0.000 1.048 71 V CA 1.894 64.202 62.300 0.013 0.000 1.049 71 V CB -1.265 30.606 31.823 0.079 0.000 0.672 71 V HN 0.520 nan 8.190 nan 0.000 0.457 72 E N 0.790 120.991 120.200 0.002 0.000 2.077 72 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 72 E C 2.250 178.834 176.600 -0.026 0.000 0.989 72 E CA 1.589 57.994 56.400 0.007 0.000 0.800 72 E CB -0.181 29.512 29.700 -0.013 0.000 0.746 72 E HN 0.710 nan 8.360 nan 0.000 0.452 73 K N 1.651 122.010 120.400 -0.069 0.000 2.057 73 K HA -0.197 4.123 4.320 -0.001 0.000 0.206 73 K C 2.185 178.683 176.600 -0.169 0.000 1.050 73 K CA 1.341 57.571 56.287 -0.096 0.000 0.935 73 K CB 0.024 32.469 32.500 -0.091 0.000 0.715 73 K HN -0.121 nan 8.250 nan 0.000 0.439 74 K N -0.331 119.892 120.400 -0.295 0.000 2.032 74 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 74 K C 1.514 177.736 176.600 -0.630 0.000 1.048 74 K CA 1.799 57.746 56.287 -0.567 0.000 0.927 74 K CB -0.109 31.824 32.500 -0.945 0.000 0.712 74 K HN 0.113 nan 8.250 nan 0.000 0.441 75 F N 0.925 120.765 119.950 -0.183 0.000 2.776 75 F HA 0.198 4.725 4.527 -0.001 0.000 0.300 75 F C 0.148 175.894 175.800 -0.090 0.000 1.116 75 F CA 0.093 58.004 58.000 -0.150 0.000 1.375 75 F CB 0.076 38.971 39.000 -0.176 0.000 1.109 75 F HN 0.077 nan 8.300 nan 0.000 0.585 76 Q N 0.907 120.732 119.800 0.042 0.000 2.452 76 Q HA -0.239 4.100 4.340 -0.001 0.000 0.318 76 Q C -0.569 175.458 176.000 0.046 0.000 1.386 76 Q CA 0.794 56.612 55.803 0.025 0.000 0.872 76 Q CB -1.397 27.345 28.738 0.007 0.000 1.151 76 Q HN 0.459 nan 8.270 nan 0.000 0.417 77 K N 0.044 120.478 120.400 0.056 0.000 2.532 77 K HA 0.477 4.797 4.320 -0.001 0.000 0.265 77 K C -0.660 175.947 176.600 0.012 0.000 0.948 77 K CA -1.075 55.230 56.287 0.032 0.000 0.842 77 K CB 1.653 34.169 32.500 0.027 0.000 1.392 77 K HN -0.005 nan 8.250 nan 0.000 0.436 78 R N 1.050 121.548 120.500 -0.004 0.000 2.390 78 R HA 0.240 4.580 4.340 -0.001 0.000 0.291 78 R C -0.283 175.998 176.300 -0.032 0.000 1.070 78 R CA -0.640 55.453 56.100 -0.013 0.000 1.014 78 R CB 0.826 31.121 30.300 -0.008 0.000 1.007 78 R HN 0.266 nan 8.270 nan 0.000 0.466 79 V N 3.089 122.979 119.914 -0.040 0.000 2.479 79 V HA -0.016 4.103 4.120 -0.001 0.000 0.281 79 V C 1.609 177.674 176.094 -0.049 0.000 1.031 79 V CA 0.572 62.834 62.300 -0.063 0.000 1.038 79 V CB 0.992 32.775 31.823 -0.067 0.000 0.981 79 V HN 0.978 nan 8.190 nan 0.000 0.478 80 T N 0.158 114.676 114.554 -0.059 0.000 2.978 80 T HA 0.258 4.608 4.350 -0.001 0.000 0.248 80 T C 0.117 174.814 174.700 -0.006 0.000 1.018 80 T CA -0.021 62.067 62.100 -0.020 0.000 1.026 80 T CB 0.329 69.202 68.868 0.009 0.000 1.032 80 T HN 0.608 nan 8.240 nan 0.000 0.485 81 D N -0.228 120.137 120.400 -0.059 0.000 2.753 81 D HA 0.659 5.299 4.640 -0.001 0.000 0.224 81 D C -1.656 174.618 176.300 -0.045 0.000 1.213 81 D CA -0.511 53.490 54.000 0.003 0.000 0.833 81 D CB 2.806 43.610 40.800 0.005 0.000 1.607 81 D HN 0.092 nan 8.370 nan 0.000 0.463 82 V N 1.563 121.510 119.914 0.054 0.000 2.789 82 V HA 0.502 4.622 4.120 -0.001 0.000 0.311 82 V C -0.558 175.615 176.094 0.132 0.000 1.073 82 V CA -0.739 61.580 62.300 0.032 0.000 0.921 82 V CB 1.930 33.746 31.823 -0.011 0.000 1.009 82 V HN 0.485 nan 8.190 nan 0.000 0.426 83 I N 4.961 125.585 120.570 0.090 0.000 2.339 83 I HA 0.415 4.584 4.170 -0.001 0.000 0.290 83 I C -0.675 175.475 176.117 0.056 0.000 0.994 83 I CA -0.448 60.922 61.300 0.116 0.000 1.191 83 I CB 1.374 39.432 38.000 0.096 0.000 1.343 83 I HN 0.319 nan 8.210 nan 0.000 0.458 84 I N 5.855 126.450 120.570 0.042 0.000 2.315 84 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 84 I C 1.440 177.556 176.117 -0.002 0.000 1.006 84 I CA -0.083 61.207 61.300 -0.017 0.000 1.265 84 I CB 1.409 39.377 38.000 -0.053 0.000 1.387 84 I HN 0.661 nan 8.210 nan 0.000 0.475 85 T N 2.385 116.931 114.554 -0.012 0.000 3.054 85 T HA 0.074 4.424 4.350 -0.001 0.000 0.259 85 T C 0.553 175.333 174.700 0.133 0.000 1.092 85 T CA 0.654 62.788 62.100 0.058 0.000 1.121 85 T CB 0.006 68.920 68.868 0.076 0.000 0.912 85 T HN 0.746 nan 8.240 nan 0.000 0.489 86 H N -1.722 117.309 119.070 -0.064 0.000 2.917 86 H HA 0.585 5.141 4.556 -0.001 0.000 0.299 86 H C -0.860 174.400 175.328 -0.113 0.000 1.418 86 H CA -0.535 55.456 56.048 -0.094 0.000 1.138 86 H CB 1.145 30.837 29.762 -0.117 0.000 1.830 86 H HN 0.034 nan 8.280 nan 0.000 0.514 87 A N 1.324 124.086 122.820 -0.097 0.000 2.648 87 A HA 0.192 4.512 4.320 -0.001 0.000 0.269 87 A C -0.198 177.372 177.584 -0.024 0.000 1.392 87 A CA -0.197 51.777 52.037 -0.105 0.000 1.019 87 A CB -1.373 17.636 19.000 0.015 0.000 1.009 87 A HN 0.622 nan 8.150 nan 0.000 0.565 88 H N -2.493 116.444 119.070 -0.222 0.000 2.630 88 H HA 0.513 5.069 4.556 -0.000 0.000 0.343 88 H C 1.541 176.759 175.328 -0.183 0.000 1.232 88 H CA -0.629 55.372 56.048 -0.080 0.000 1.294 88 H CB 1.593 31.411 29.762 0.094 0.000 1.746 88 H HN 0.239 nan 8.280 nan 0.000 0.593 89 A N 0.729 123.666 122.820 0.196 0.000 1.902 89 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 89 A C 1.699 179.305 177.584 0.037 0.000 1.181 89 A CA 2.006 54.163 52.037 0.200 0.000 0.623 89 A CB -0.671 18.600 19.000 0.451 0.000 0.818 89 A HN 0.889 nan 8.150 nan 0.000 0.443 90 D N -0.656 119.661 120.400 -0.138 0.000 2.265 90 D HA -0.173 4.467 4.640 -0.001 0.000 0.208 90 D C 1.713 177.745 176.300 -0.447 0.000 0.977 90 D CA 1.148 54.746 54.000 -0.670 0.000 0.871 90 D CB -0.261 39.867 40.800 -1.120 0.000 0.925 90 D HN 0.374 nan 8.370 nan 0.000 0.485 91 R N -0.210 120.086 120.500 -0.340 0.000 2.121 91 R HA 0.349 4.689 4.340 -0.001 0.000 0.206 91 R C 2.100 178.249 176.300 -0.252 0.000 1.094 91 R CA 0.105 56.023 56.100 -0.304 0.000 1.055 91 R CB -0.411 29.639 30.300 -0.417 0.000 0.964 91 R HN 0.269 nan 8.270 nan 0.000 0.473 92 I N 0.934 121.306 120.570 -0.329 0.000 4.082 92 I HA 0.149 4.319 4.170 -0.001 0.000 0.337 92 I C 1.288 177.155 176.117 -0.417 0.000 1.352 92 I CA 0.042 61.109 61.300 -0.388 0.000 1.097 92 I CB 0.319 37.986 38.000 -0.555 0.000 1.048 92 I HN 0.175 nan 8.210 nan 0.000 0.393 93 G N 0.475 109.131 108.800 -0.240 0.000 2.462 93 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.220 93 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.220 93 G C 1.366 176.305 174.900 0.064 0.000 1.121 93 G CA 0.772 45.873 45.100 0.002 0.000 0.758 93 G HN 0.510 nan 8.290 nan 0.000 0.559 94 G N 0.002 108.801 108.800 -0.001 0.000 3.371 94 G HA2 0.245 4.205 3.960 -0.001 0.000 0.248 94 G HA3 0.245 4.205 3.960 -0.001 0.000 0.248 94 G C 1.238 176.138 174.900 0.001 0.000 1.161 94 G CA 0.036 45.148 45.100 0.019 0.000 0.796 94 G HN 0.311 nan 8.290 nan 0.000 0.539 95 I N 0.560 121.121 120.570 -0.014 0.000 2.264 95 I HA -0.086 4.084 4.170 -0.001 0.000 0.248 95 I C 2.490 178.618 176.117 0.018 0.000 1.111 95 I CA 1.568 62.860 61.300 -0.013 0.000 1.382 95 I CB 0.081 38.066 38.000 -0.026 0.000 1.060 95 I HN 0.180 nan 8.210 nan 0.000 0.418 96 K N -0.462 119.968 120.400 0.050 0.000 2.057 96 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 96 K C 1.960 178.574 176.600 0.023 0.000 1.049 96 K CA 1.998 58.311 56.287 0.043 0.000 0.931 96 K CB -0.267 32.269 32.500 0.059 0.000 0.714 96 K HN 0.357 nan 8.250 nan 0.000 0.440 97 T N 2.100 116.666 114.554 0.020 0.000 2.720 97 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 97 T C 1.779 176.475 174.700 -0.005 0.000 1.037 97 T CA 1.504 63.608 62.100 0.007 0.000 1.144 97 T CB -0.154 68.717 68.868 0.005 0.000 0.864 97 T HN 0.171 nan 8.240 nan 0.000 0.444 98 L N 0.455 121.671 121.223 -0.012 0.000 1.994 98 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 98 L C 2.701 179.559 176.870 -0.020 0.000 1.071 98 L CA 1.496 56.322 54.840 -0.023 0.000 0.745 98 L CB -0.576 41.462 42.059 -0.035 0.000 0.892 98 L HN 0.207 nan 8.230 nan 0.000 0.431 99 K N 0.276 120.668 120.400 -0.013 0.000 2.097 99 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 99 K C 1.778 178.374 176.600 -0.007 0.000 1.049 99 K CA 1.311 57.591 56.287 -0.011 0.000 0.933 99 K CB -0.108 32.390 32.500 -0.003 0.000 0.717 99 K HN 0.410 nan 8.250 nan 0.000 0.442 100 E N 0.165 120.364 120.200 -0.002 0.000 2.511 100 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 100 E C 1.316 177.914 176.600 -0.004 0.000 1.066 100 E CA 0.291 56.691 56.400 -0.001 0.000 0.871 100 E CB 0.241 29.943 29.700 0.003 0.000 0.863 100 E HN 0.172 nan 8.360 nan 0.000 0.520 101 R N -0.705 119.790 120.500 -0.008 0.000 2.437 101 R HA 0.109 4.449 4.340 -0.001 0.000 0.257 101 R C 0.857 177.151 176.300 -0.010 0.000 0.927 101 R CA 0.406 56.500 56.100 -0.010 0.000 1.078 101 R CB 1.001 31.292 30.300 -0.014 0.000 1.161 101 R HN 0.154 nan 8.270 nan 0.000 0.529 102 G N 1.903 110.697 108.800 -0.011 0.000 2.225 102 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.267 102 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.267 102 G C 0.060 174.951 174.900 -0.015 0.000 1.024 102 G CA 0.058 45.151 45.100 -0.011 0.000 0.784 102 G HN 0.250 nan 8.290 nan 0.000 0.507 103 I N 0.490 121.047 120.570 -0.023 0.000 2.352 103 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 103 I C 0.862 176.950 176.117 -0.049 0.000 1.036 103 I CA -0.383 60.900 61.300 -0.029 0.000 1.336 103 I CB 0.842 38.822 38.000 -0.034 0.000 1.407 103 I HN 0.015 nan 8.210 nan 0.000 0.497 104 K N 5.562 125.929 120.400 -0.055 0.000 2.368 104 K HA 0.450 4.770 4.320 -0.001 0.000 0.282 104 K C -0.092 176.367 176.600 -0.235 0.000 1.035 104 K CA -0.278 55.913 56.287 -0.160 0.000 0.973 104 K CB 0.851 33.250 32.500 -0.169 0.000 0.957 104 K HN 0.695 nan 8.250 nan 0.000 0.474 105 A N 4.767 127.429 122.820 -0.263 0.000 2.316 105 A HA 0.224 4.544 4.320 -0.001 0.000 0.324 105 A C -0.822 176.632 177.584 -0.217 0.000 1.375 105 A CA -0.812 51.121 52.037 -0.173 0.000 0.882 105 A CB 0.136 19.079 19.000 -0.095 0.000 1.152 105 A HN 0.672 nan 8.150 nan 0.000 0.512 106 H N 1.547 120.632 119.070 0.025 0.000 2.582 106 H HA 0.593 5.149 4.556 -0.000 0.000 0.345 106 H C 0.379 175.720 175.328 0.023 0.000 1.104 106 H CA 0.813 56.886 56.048 0.042 0.000 1.390 106 H CB 1.581 31.393 29.762 0.084 0.000 1.461 106 H HN 0.813 nan 8.280 nan 0.000 0.551 107 S N 0.708 116.482 115.700 0.123 0.000 2.587 107 S HA 0.226 4.696 4.470 -0.001 0.000 0.269 107 S C -0.180 174.445 174.600 0.042 0.000 1.154 107 S CA -0.867 57.370 58.200 0.061 0.000 0.824 107 S CB 1.133 64.341 63.200 0.012 0.000 1.118 107 S HN 0.693 nan 8.310 nan 0.000 0.462 108 T N -0.605 113.952 114.554 0.004 0.000 2.802 108 T HA 0.580 4.930 4.350 -0.001 0.000 0.305 108 T C 1.707 176.377 174.700 -0.049 0.000 1.053 108 T CA -0.132 61.943 62.100 -0.041 0.000 1.058 108 T CB 0.333 69.127 68.868 -0.123 0.000 0.988 108 T HN 1.519 nan 8.240 nan 0.000 0.539 109 A N 1.005 123.789 122.820 -0.061 0.000 1.933 109 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 109 A C 2.148 179.690 177.584 -0.070 0.000 1.175 109 A CA 1.468 53.473 52.037 -0.054 0.000 0.628 109 A CB -0.957 18.011 19.000 -0.052 0.000 0.814 109 A HN 0.814 nan 8.150 nan 0.000 0.444 110 L N -0.293 120.859 121.223 -0.119 0.000 2.017 110 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 110 L C 2.455 179.274 176.870 -0.085 0.000 1.073 110 L CA 2.777 57.541 54.840 -0.127 0.000 0.745 110 L CB -1.159 40.763 42.059 -0.227 0.000 0.894 110 L HN 0.355 nan 8.230 nan 0.000 0.432 111 T N -0.105 114.399 114.554 -0.083 0.000 2.759 111 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 111 T C 1.888 176.576 174.700 -0.020 0.000 1.042 111 T CA 1.347 63.421 62.100 -0.043 0.000 1.140 111 T CB -0.484 68.363 68.868 -0.035 0.000 0.864 111 T HN 0.534 nan 8.240 nan 0.000 0.455 112 A N 1.372 124.180 122.820 -0.021 0.000 1.898 112 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 112 A C 2.231 179.821 177.584 0.009 0.000 1.181 112 A CA 1.869 53.904 52.037 -0.004 0.000 0.620 112 A CB -0.628 18.367 19.000 -0.008 0.000 0.819 112 A HN 0.630 nan 8.150 nan 0.000 0.442 113 E N 0.033 120.231 120.200 -0.004 0.000 2.058 113 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 113 E C 1.919 178.534 176.600 0.025 0.000 0.997 113 E CA 1.438 57.841 56.400 0.005 0.000 0.801 113 E CB -0.243 29.449 29.700 -0.013 0.000 0.746 113 E HN 0.629 nan 8.360 nan 0.000 0.450 114 L N 0.308 121.546 121.223 0.026 0.000 2.109 114 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 114 L C 2.749 179.684 176.870 0.109 0.000 1.086 114 L CA 0.769 55.642 54.840 0.056 0.000 0.760 114 L CB -0.477 41.606 42.059 0.041 0.000 0.910 114 L HN 0.212 nan 8.230 nan 0.000 0.437 115 A N 0.477 123.362 122.820 0.109 0.000 1.883 115 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 115 A C 2.421 180.120 177.584 0.192 0.000 1.186 115 A CA 2.125 54.282 52.037 0.200 0.000 0.624 115 A CB -0.482 18.586 19.000 0.113 0.000 0.822 115 A HN 0.337 nan 8.150 nan 0.000 0.444 116 K N -0.253 120.209 120.400 0.104 0.000 2.026 116 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 116 K C 2.153 178.785 176.600 0.053 0.000 1.048 116 K CA 1.806 58.134 56.287 0.070 0.000 0.929 116 K CB -0.246 32.280 32.500 0.042 0.000 0.713 116 K HN 0.404 nan 8.250 nan 0.000 0.439 117 K N 0.339 120.771 120.400 0.054 0.000 2.044 117 K HA -0.130 4.189 4.320 -0.001 0.000 0.210 117 K C 1.287 177.911 176.600 0.040 0.000 1.049 117 K CA 1.767 58.080 56.287 0.044 0.000 0.927 117 K CB -0.076 32.453 32.500 0.048 0.000 0.713 117 K HN 0.221 nan 8.250 nan 0.000 0.443 118 N N -0.278 118.470 118.700 0.080 0.000 2.501 118 N HA 0.017 4.757 4.740 -0.001 0.000 0.195 118 N C 0.466 175.857 175.510 -0.197 0.000 1.213 118 N CA 0.982 54.053 53.050 0.035 0.000 0.864 118 N CB 0.680 39.300 38.487 0.221 0.000 0.999 118 N HN 0.407 nan 8.380 nan 0.000 0.454 119 G N -0.253 108.461 108.800 -0.143 0.000 2.147 119 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.244 119 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.244 119 G C -0.527 174.200 174.900 -0.289 0.000 1.005 119 G CA -0.017 44.953 45.100 -0.216 0.000 0.713 119 G HN 0.343 nan 8.290 nan 0.000 0.515 120 Y N 0.161 120.480 120.300 0.032 0.000 2.496 120 Y HA 0.594 5.144 4.550 -0.000 0.000 0.331 120 Y C 1.001 176.911 175.900 0.016 0.000 1.140 120 Y CA -1.124 56.992 58.100 0.027 0.000 1.166 120 Y CB 0.821 39.299 38.460 0.030 0.000 1.249 120 Y HN 0.219 nan 8.280 nan 0.000 0.479 121 E N 0.723 121.045 120.200 0.203 0.000 2.408 121 E HA 0.024 4.373 4.350 -0.001 0.000 0.259 121 E C -0.742 175.911 176.600 0.088 0.000 1.110 121 E CA -0.310 56.153 56.400 0.105 0.000 0.929 121 E CB 0.597 30.341 29.700 0.073 0.000 0.971 121 E HN 0.497 nan 8.360 nan 0.000 0.438 122 E N 2.739 122.968 120.200 0.049 0.000 2.200 122 E HA 0.172 4.521 4.350 -0.001 0.000 0.283 122 E C -2.142 174.460 176.600 0.003 0.000 1.015 122 E CA -2.276 54.143 56.400 0.031 0.000 0.819 122 E CB 0.837 30.551 29.700 0.023 0.000 1.081 122 E HN 0.208 nan 8.360 nan 0.000 0.397 123 P HA 0.028 nan 4.420 nan 0.000 0.289 123 P C 0.648 177.929 177.300 -0.031 0.000 1.299 123 P CA -0.150 62.930 63.100 -0.033 0.000 0.766 123 P CB 0.921 32.599 31.700 -0.036 0.000 1.226 124 L N -1.277 119.916 121.223 -0.049 0.000 2.156 124 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 124 L C 1.794 178.661 176.870 -0.006 0.000 1.095 124 L CA 1.402 56.219 54.840 -0.039 0.000 0.770 124 L CB -1.258 40.759 42.059 -0.070 0.000 0.914 124 L HN 0.729 nan 8.230 nan 0.000 0.439 125 G N 0.641 109.444 108.800 0.004 0.000 2.198 125 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 125 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 125 G C 0.450 175.362 174.900 0.021 0.000 1.025 125 G CA 0.652 45.755 45.100 0.006 0.000 0.769 125 G HN 0.588 nan 8.290 nan 0.000 0.507 126 D N -0.682 119.752 120.400 0.056 0.000 2.354 126 D HA 0.081 4.720 4.640 -0.001 0.000 0.209 126 D C 1.298 177.645 176.300 0.078 0.000 1.015 126 D CA 0.062 54.109 54.000 0.077 0.000 0.867 126 D CB -0.003 40.876 40.800 0.133 0.000 0.933 126 D HN 0.512 nan 8.370 nan 0.000 0.520 127 L N 0.913 122.181 121.223 0.076 0.000 2.350 127 L HA 0.298 4.638 4.340 -0.001 0.000 0.275 127 L C 0.866 177.760 176.870 0.039 0.000 1.099 127 L CA -0.588 54.294 54.840 0.070 0.000 0.808 127 L CB 1.252 43.362 42.059 0.086 0.000 1.149 127 L HN -0.133 nan 8.230 nan 0.000 0.442 128 Q N 0.739 120.570 119.800 0.051 0.000 2.547 128 Q HA 0.296 4.636 4.340 -0.001 0.000 0.181 128 Q C 0.853 176.903 176.000 0.083 0.000 1.005 128 Q CA -0.751 55.078 55.803 0.043 0.000 1.005 128 Q CB 0.702 29.468 28.738 0.046 0.000 1.574 128 Q HN 0.577 nan 8.270 nan 0.000 0.499 129 T N -0.157 114.461 114.554 0.108 0.000 2.777 129 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 129 T C 0.427 175.300 174.700 0.288 0.000 1.040 129 T CA 0.825 63.045 62.100 0.199 0.000 1.141 129 T CB 0.150 69.139 68.868 0.202 0.000 0.868 129 T HN 0.188 nan 8.240 nan 0.000 0.444 130 V N 1.709 121.755 119.914 0.220 0.000 2.483 130 V HA 0.460 4.580 4.120 -0.001 0.000 0.297 130 V C -0.521 175.652 176.094 0.131 0.000 1.027 130 V CA -0.707 61.720 62.300 0.212 0.000 0.855 130 V CB 1.891 33.793 31.823 0.132 0.000 0.995 130 V HN 0.137 nan 8.190 nan 0.000 0.424 131 T N 4.292 118.926 114.554 0.134 0.000 2.881 131 T HA 0.446 4.795 4.350 -0.001 0.000 0.290 131 T C -0.465 174.280 174.700 0.076 0.000 1.000 131 T CA -0.599 61.552 62.100 0.086 0.000 0.978 131 T CB 1.207 70.121 68.868 0.077 0.000 0.997 131 T HN 0.696 nan 8.240 nan 0.000 0.443 132 N N 2.370 121.091 118.700 0.035 0.000 2.421 132 N HA 0.680 5.420 4.740 -0.001 0.000 0.285 132 N C -1.016 174.459 175.510 -0.057 0.000 1.027 132 N CA -0.619 52.437 53.050 0.011 0.000 0.918 132 N CB 1.326 39.813 38.487 0.001 0.000 1.152 132 N HN 0.369 nan 8.380 nan 0.000 0.485 133 L N 1.178 122.342 121.223 -0.098 0.000 2.333 133 L HA 0.593 4.933 4.340 -0.001 0.000 0.263 133 L C -0.360 176.300 176.870 -0.349 0.000 1.014 133 L CA -0.863 53.803 54.840 -0.289 0.000 0.820 133 L CB 2.115 43.981 42.059 -0.321 0.000 1.352 133 L HN 0.422 nan 8.230 nan 0.000 0.421 134 K N 1.486 121.529 120.400 -0.595 0.000 2.535 134 K HA 0.561 4.880 4.320 -0.001 0.000 0.250 134 K C -2.018 174.222 176.600 -0.599 0.000 0.948 134 K CA -0.451 55.593 56.287 -0.405 0.000 0.796 134 K CB 1.549 33.932 32.500 -0.195 0.000 1.216 134 K HN 0.345 nan 8.250 nan 0.000 0.432 135 F N 3.190 123.127 119.950 -0.022 0.000 2.513 135 F HA 0.377 4.904 4.527 -0.000 0.000 0.358 135 F C 0.982 176.775 175.800 -0.011 0.000 1.118 135 F CA 0.185 58.175 58.000 -0.017 0.000 1.037 135 F CB 1.606 40.593 39.000 -0.021 0.000 1.276 135 F HN 0.920 nan 8.300 nan 0.000 0.446 136 G N 3.524 112.390 108.800 0.111 0.000 2.591 136 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.298 136 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.298 136 G C 0.777 175.702 174.900 0.042 0.000 1.195 136 G CA 0.719 45.860 45.100 0.068 0.000 0.989 136 G HN 0.647 nan 8.290 nan 0.000 0.551 137 N N 0.176 118.904 118.700 0.047 0.000 2.336 137 N HA 0.286 5.026 4.740 -0.001 0.000 0.189 137 N C 0.807 176.340 175.510 0.038 0.000 1.113 137 N CA 0.139 53.207 53.050 0.030 0.000 0.858 137 N CB 0.193 38.699 38.487 0.031 0.000 0.970 137 N HN 0.443 nan 8.380 nan 0.000 0.471 138 M N 2.026 121.676 119.600 0.083 0.000 2.108 138 M HA 0.158 4.638 4.480 -0.001 0.000 0.347 138 M C -0.788 175.567 176.300 0.092 0.000 1.326 138 M CA -0.179 55.189 55.300 0.113 0.000 1.126 138 M CB 0.222 32.921 32.600 0.165 0.000 1.606 138 M HN -0.200 nan 8.290 nan 0.000 0.462 139 K N 3.636 124.047 120.400 0.019 0.000 2.174 139 K HA 0.663 4.983 4.320 -0.001 0.000 0.275 139 K C -1.269 175.352 176.600 0.036 0.000 1.015 139 K CA -0.659 55.625 56.287 -0.004 0.000 0.933 139 K CB 1.322 33.789 32.500 -0.056 0.000 1.025 139 K HN 0.530 nan 8.250 nan 0.000 0.463 140 V N 2.275 122.231 119.914 0.069 0.000 2.686 140 V HA 0.225 4.345 4.120 -0.001 0.000 0.306 140 V C -0.739 175.428 176.094 0.123 0.000 1.065 140 V CA -0.869 61.503 62.300 0.119 0.000 0.894 140 V CB 1.748 33.706 31.823 0.225 0.000 1.004 140 V HN 0.803 nan 8.190 nan 0.000 0.424 141 E N 2.809 123.122 120.200 0.188 0.000 2.183 141 E HA 0.657 5.007 4.350 -0.001 0.000 0.271 141 E C -0.573 176.182 176.600 0.258 0.000 0.919 141 E CA -0.453 56.087 56.400 0.233 0.000 0.781 141 E CB 1.944 31.846 29.700 0.337 0.000 1.140 141 E HN 0.825 nan 8.360 nan 0.000 0.402 142 T N 1.431 116.122 114.554 0.229 0.000 2.859 142 T HA 0.567 4.917 4.350 -0.001 0.000 0.281 142 T C -0.800 174.109 174.700 0.349 0.000 1.005 142 T CA -0.750 61.500 62.100 0.251 0.000 1.025 142 T CB 0.837 69.811 68.868 0.178 0.000 0.977 142 T HN 0.351 nan 8.240 nan 0.000 0.458 143 F N 3.763 123.813 119.950 0.167 0.000 2.562 143 F HA 0.509 5.035 4.527 -0.000 0.000 0.319 143 F C -1.840 174.053 175.800 0.154 0.000 1.154 143 F CA -2.285 55.805 58.000 0.150 0.000 0.931 143 F CB 1.519 40.623 39.000 0.173 0.000 1.198 143 F HN 0.782 nan 8.300 nan 0.000 0.444 144 Y N 9.641 129.735 120.300 -0.343 0.000 2.477 144 Y HA 0.469 5.018 4.550 -0.001 0.000 0.349 144 Y C -1.987 173.337 175.900 -0.959 0.000 0.977 144 Y CA -2.754 55.052 58.100 -0.490 0.000 1.214 144 Y CB 1.109 39.431 38.460 -0.231 0.000 1.124 144 Y HN 0.442 nan 8.280 nan 0.000 0.521 145 P HA 0.278 nan 4.420 nan 0.000 0.261 145 P C 0.166 176.904 177.300 -0.937 0.000 1.268 145 P CA 1.007 63.340 63.100 -1.278 0.000 0.833 145 P CB 0.670 31.908 31.700 -0.769 0.000 1.231 146 G N 0.443 108.338 108.800 -1.507 0.000 2.434 146 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.671 146 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.671 146 G C -1.274 173.227 174.900 -0.665 0.000 1.280 146 G CA -0.989 43.485 45.100 -1.044 0.000 0.975 146 G HN 0.097 nan 8.290 nan 0.000 0.510 147 K N 0.049 120.235 120.400 -0.356 0.000 2.202 147 K HA 0.577 4.896 4.320 -0.001 0.000 0.264 147 K C 1.003 177.451 176.600 -0.253 0.000 1.010 147 K CA 0.366 56.463 56.287 -0.316 0.000 0.940 147 K CB 1.367 33.523 32.500 -0.574 0.000 0.983 147 K HN 1.142 nan 8.250 nan 0.000 0.475 148 G N 0.100 108.704 108.800 -0.327 0.000 3.507 148 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.162 148 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.162 148 G C 0.590 174.924 174.900 -0.944 0.000 1.230 148 G CA -0.086 44.612 45.100 -0.669 0.000 1.412 148 G HN 0.744 nan 8.290 nan 0.000 0.723 149 H N 1.229 119.273 119.070 -1.710 0.000 2.353 149 H HA 0.085 4.641 4.556 -0.001 0.000 0.298 149 H C 1.299 176.321 175.328 -0.509 0.000 1.103 149 H CA 2.714 58.036 56.048 -1.210 0.000 1.293 149 H CB -0.079 29.119 29.762 -0.940 0.000 1.372 149 H HN 0.596 nan 8.280 nan 0.000 0.501 150 T N -3.747 110.479 114.554 -0.547 0.000 2.838 150 T HA 0.178 4.528 4.350 -0.001 0.000 0.292 150 T C 0.919 175.531 174.700 -0.147 0.000 1.113 150 T CA -0.446 61.461 62.100 -0.322 0.000 1.008 150 T CB 1.565 70.184 68.868 -0.416 0.000 1.259 150 T HN 0.283 nan 8.240 nan 0.000 0.520 151 E N 0.293 120.467 120.200 -0.043 0.000 2.153 151 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 151 E C 1.032 177.579 176.600 -0.088 0.000 0.988 151 E CA 1.812 58.095 56.400 -0.196 0.000 0.811 151 E CB 0.026 29.663 29.700 -0.106 0.000 0.746 151 E HN 0.743 nan 8.360 nan 0.000 0.466 152 D N -0.374 119.989 120.400 -0.063 0.000 2.441 152 D HA -0.089 4.551 4.640 -0.001 0.000 0.210 152 D C -0.026 176.313 176.300 0.065 0.000 1.102 152 D CA -0.316 53.650 54.000 -0.056 0.000 0.840 152 D CB -0.817 39.929 40.800 -0.090 0.000 0.990 152 D HN 0.209 nan 8.370 nan 0.000 0.505 153 N N 1.905 120.618 118.700 0.021 0.000 2.357 153 N HA 0.019 4.759 4.740 -0.001 0.000 0.257 153 N C 0.502 176.056 175.510 0.074 0.000 1.250 153 N CA 0.064 53.108 53.050 -0.009 0.000 0.862 153 N CB 0.727 39.092 38.487 -0.203 0.000 1.066 153 N HN 0.322 nan 8.380 nan 0.000 0.468 154 I N -1.569 119.050 120.570 0.083 0.000 3.023 154 I HA 0.700 4.870 4.170 -0.001 0.000 0.312 154 I C -0.073 176.083 176.117 0.066 0.000 1.056 154 I CA -1.369 59.978 61.300 0.080 0.000 1.033 154 I CB 1.837 39.910 38.000 0.122 0.000 1.233 154 I HN 0.413 nan 8.210 nan 0.000 0.462 155 V N 1.327 121.302 119.914 0.101 0.000 3.046 155 V HA 0.830 4.950 4.120 -0.001 0.000 0.316 155 V C -0.631 175.585 176.094 0.204 0.000 1.104 155 V CA -0.693 61.697 62.300 0.151 0.000 1.006 155 V CB 1.746 33.687 31.823 0.197 0.000 1.058 155 V HN 0.670 nan 8.190 nan 0.000 0.440 156 V N 2.066 122.083 119.914 0.172 0.000 2.709 156 V HA 0.541 4.660 4.120 -0.001 0.000 0.308 156 V C -1.041 175.172 176.094 0.198 0.000 1.062 156 V CA -0.329 62.081 62.300 0.183 0.000 0.901 156 V CB 1.892 33.788 31.823 0.122 0.000 1.003 156 V HN 1.096 nan 8.190 nan 0.000 0.425 157 W N 6.038 127.303 121.300 -0.058 0.000 2.785 157 W HA 0.664 5.323 4.660 -0.001 0.000 0.333 157 W C -2.102 174.383 176.519 -0.056 0.000 1.062 157 W CA -0.984 56.253 57.345 -0.180 0.000 1.233 157 W CB 1.923 31.162 29.460 -0.368 0.000 1.413 157 W HN 0.448 nan 8.180 nan 0.000 0.489 158 L N 8.505 129.428 121.223 -0.500 0.000 2.283 158 L HA 0.245 4.585 4.340 -0.001 0.000 0.281 158 L C -1.217 175.110 176.870 -0.905 0.000 1.033 158 L CA -1.681 52.883 54.840 -0.461 0.000 0.848 158 L CB 1.418 43.363 42.059 -0.190 0.000 1.226 158 L HN 0.241 nan 8.230 nan 0.000 0.429 159 P HA -0.131 nan 4.420 nan 0.000 0.226 159 P C 0.922 177.970 177.300 -0.421 0.000 1.153 159 P CA 0.979 63.776 63.100 -0.504 0.000 0.777 159 P CB 0.469 32.151 31.700 -0.031 0.000 0.794 160 Q N -1.547 117.927 119.800 -0.544 0.000 2.297 160 Q HA -0.088 4.252 4.340 -0.001 0.000 0.204 160 Q C 0.861 176.357 176.000 -0.839 0.000 0.962 160 Q CA 1.185 56.545 55.803 -0.737 0.000 0.879 160 Q CB -0.186 27.923 28.738 -1.048 0.000 0.947 160 Q HN 0.410 nan 8.270 nan 0.000 0.462 161 Y N -1.112 119.012 120.300 -0.293 0.000 2.563 161 Y HA 0.264 4.814 4.550 -0.000 0.000 0.250 161 Y C -0.337 175.348 175.900 -0.357 0.000 1.126 161 Y CA -0.894 57.048 58.100 -0.265 0.000 1.231 161 Y CB -0.002 38.323 38.460 -0.226 0.000 1.288 161 Y HN 0.002 nan 8.280 nan 0.000 0.537 162 N N 1.418 119.788 118.700 -0.551 0.000 2.705 162 N HA -0.208 4.532 4.740 -0.001 0.000 0.255 162 N C -0.993 174.175 175.510 -0.570 0.000 1.008 162 N CA 0.298 52.851 53.050 -0.828 0.000 0.742 162 N CB -1.121 37.289 38.487 -0.129 0.000 0.906 162 N HN 0.290 nan 8.380 nan 0.000 0.541 163 I N 1.199 121.378 120.570 -0.651 0.000 2.378 163 I HA 0.349 4.519 4.170 -0.001 0.000 0.291 163 I C -0.321 175.704 176.117 -0.153 0.000 0.992 163 I CA -0.826 60.323 61.300 -0.252 0.000 1.154 163 I CB 1.606 39.515 38.000 -0.151 0.000 1.315 163 I HN 0.027 nan 8.210 nan 0.000 0.448 164 L N 8.211 129.487 121.223 0.089 0.000 2.313 164 L HA 0.551 4.891 4.340 -0.001 0.000 0.283 164 L C -0.794 176.124 176.870 0.080 0.000 1.013 164 L CA -0.412 54.534 54.840 0.177 0.000 0.816 164 L CB 1.737 43.920 42.059 0.206 0.000 1.236 164 L HN 0.287 nan 8.230 nan 0.000 0.419 165 V N 5.811 125.765 119.914 0.068 0.000 2.333 165 V HA 0.402 4.522 4.120 -0.001 0.000 0.274 165 V C 1.083 177.211 176.094 0.056 0.000 1.028 165 V CA 0.181 62.504 62.300 0.038 0.000 0.851 165 V CB 0.777 32.611 31.823 0.019 0.000 1.000 165 V HN 0.961 nan 8.190 nan 0.000 0.456 166 G N 2.964 111.794 108.800 0.050 0.000 2.603 166 G HA2 0.408 4.367 3.960 -0.001 0.000 0.214 166 G HA3 0.408 4.367 3.960 -0.001 0.000 0.214 166 G C 0.922 175.846 174.900 0.042 0.000 1.140 166 G CA 0.668 45.810 45.100 0.069 0.000 0.800 166 G HN 1.291 nan 8.290 nan 0.000 0.533 167 G N 0.623 109.424 108.800 0.001 0.000 2.598 167 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.269 167 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.269 167 G C 0.430 175.313 174.900 -0.028 0.000 1.289 167 G CA 0.461 45.547 45.100 -0.023 0.000 0.926 167 G HN 0.235 nan 8.290 nan 0.000 0.567 168 D N -0.314 120.043 120.400 -0.071 0.000 2.350 168 D HA 0.087 4.727 4.640 -0.001 0.000 0.216 168 D C 2.390 178.623 176.300 -0.112 0.000 0.968 168 D CA 0.739 54.624 54.000 -0.192 0.000 0.894 168 D CB 0.023 40.407 40.800 -0.694 0.000 0.909 168 D HN 0.357 nan 8.370 nan 0.000 0.520 169 L N 0.058 121.243 121.223 -0.062 0.000 2.187 169 L HA -0.034 4.306 4.340 -0.001 0.000 0.213 169 L C 0.119 177.234 176.870 0.409 0.000 1.100 169 L CA 1.084 55.986 54.840 0.103 0.000 0.765 169 L CB 0.263 42.326 42.059 0.007 0.000 0.904 169 L HN -0.179 nan 8.230 nan 0.000 0.437 170 V N 1.003 121.059 119.914 0.237 0.000 2.448 170 V HA 0.373 4.493 4.120 -0.001 0.000 0.295 170 V C -0.208 175.997 176.094 0.184 0.000 1.025 170 V CA -1.104 61.323 62.300 0.212 0.000 0.859 170 V CB 1.536 33.448 31.823 0.149 0.000 0.988 170 V HN -0.056 nan 8.190 nan 0.000 0.431 171 K N 2.454 122.960 120.400 0.177 0.000 2.118 171 K HA 0.529 4.849 4.320 -0.001 0.000 0.267 171 K C 0.458 177.176 176.600 0.197 0.000 0.991 171 K CA -0.254 56.140 56.287 0.177 0.000 0.916 171 K CB 1.728 34.307 32.500 0.132 0.000 1.041 171 K HN 0.833 nan 8.250 nan 0.000 0.455 172 S N -0.005 115.798 115.700 0.172 0.000 2.634 172 S HA 0.097 4.567 4.470 -0.001 0.000 0.261 172 S C 1.155 175.803 174.600 0.079 0.000 1.271 172 S CA -0.261 58.010 58.200 0.117 0.000 0.985 172 S CB 0.614 63.866 63.200 0.086 0.000 0.968 172 S HN 0.485 nan 8.310 nan 0.000 0.568 173 T N 1.568 116.080 114.554 -0.070 0.000 2.759 173 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 173 T C 1.987 176.475 174.700 -0.354 0.000 1.042 173 T CA 1.903 63.802 62.100 -0.335 0.000 1.140 173 T CB -0.703 68.051 68.868 -0.191 0.000 0.864 173 T HN 0.880 nan 8.240 nan 0.000 0.455 174 S N 0.801 116.436 115.700 -0.110 0.000 2.558 174 S HA 0.440 4.910 4.470 -0.001 0.000 0.217 174 S C 0.916 175.540 174.600 0.041 0.000 0.975 174 S CA -0.077 58.097 58.200 -0.043 0.000 0.912 174 S CB -0.208 62.986 63.200 -0.009 0.000 0.776 174 S HN 0.463 nan 8.310 nan 0.000 0.526 175 A N 1.675 124.563 122.820 0.114 0.000 2.488 175 A HA 0.499 4.818 4.320 -0.001 0.000 0.249 175 A C 0.884 178.602 177.584 0.223 0.000 1.083 175 A CA -0.463 51.672 52.037 0.162 0.000 0.768 175 A CB 0.317 19.421 19.000 0.173 0.000 1.017 175 A HN 0.303 nan 8.150 nan 0.000 0.496 176 K N 1.034 121.501 120.400 0.112 0.000 2.402 176 K HA 0.185 4.505 4.320 -0.001 0.000 0.204 176 K C -0.537 176.072 176.600 0.014 0.000 1.056 176 K CA 0.177 56.509 56.287 0.074 0.000 1.069 176 K CB 0.681 33.212 32.500 0.053 0.000 0.888 176 K HN 0.745 nan 8.250 nan 0.000 0.546 177 D N 0.277 120.686 120.400 0.016 0.000 2.879 177 D HA 0.249 4.888 4.640 -0.001 0.000 0.236 177 D C 0.674 176.976 176.300 0.004 0.000 1.171 177 D CA -0.415 53.586 54.000 0.002 0.000 0.868 177 D CB 1.935 42.747 40.800 0.020 0.000 1.598 177 D HN -0.182 nan 8.370 nan 0.000 0.497 178 L N 2.209 123.424 121.223 -0.012 0.000 2.478 178 L HA 0.236 4.576 4.340 -0.001 0.000 0.223 178 L C 1.552 178.542 176.870 0.199 0.000 1.140 178 L CA 0.718 55.569 54.840 0.019 0.000 0.842 178 L CB -0.628 41.380 42.059 -0.084 0.000 0.953 178 L HN 0.726 nan 8.230 nan 0.000 0.452 179 G N 0.457 109.339 108.800 0.136 0.000 2.615 179 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 179 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 179 G C -0.285 174.714 174.900 0.166 0.000 1.339 179 G CA -0.394 44.797 45.100 0.153 0.000 0.884 179 G HN 0.216 nan 8.290 nan 0.000 0.559 180 N N 0.476 119.277 118.700 0.168 0.000 2.452 180 N HA 0.242 4.982 4.740 -0.001 0.000 0.266 180 N C 1.311 176.908 175.510 0.145 0.000 1.209 180 N CA 0.735 53.859 53.050 0.122 0.000 0.929 180 N CB 1.064 39.599 38.487 0.081 0.000 1.063 180 N HN 1.483 nan 8.380 nan 0.000 0.472 181 V N 1.494 121.470 119.914 0.103 0.000 3.276 181 V HA 0.378 4.498 4.120 -0.001 0.000 0.319 181 V C 1.703 177.805 176.094 0.014 0.000 1.427 181 V CA 0.279 62.637 62.300 0.097 0.000 1.102 181 V CB -0.321 31.589 31.823 0.145 0.000 1.020 181 V HN 0.534 nan 8.190 nan 0.000 0.456 182 A N 0.967 123.787 122.820 0.001 0.000 1.908 182 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 182 A C 1.643 179.188 177.584 -0.064 0.000 1.181 182 A CA 2.372 54.393 52.037 -0.026 0.000 0.627 182 A CB -0.412 18.582 19.000 -0.011 0.000 0.818 182 A HN 0.570 nan 8.150 nan 0.000 0.445 183 D N -0.910 119.456 120.400 -0.056 0.000 2.402 183 D HA 0.446 5.086 4.640 -0.001 0.000 0.216 183 D C 0.344 176.559 176.300 -0.142 0.000 1.128 183 D CA 0.570 54.525 54.000 -0.076 0.000 0.833 183 D CB 0.242 41.065 40.800 0.038 0.000 0.971 183 D HN 0.430 nan 8.370 nan 0.000 0.503 184 A N 0.152 122.878 122.820 -0.157 0.000 2.286 184 A HA 0.469 4.789 4.320 -0.001 0.000 0.286 184 A C -0.891 176.569 177.584 -0.207 0.000 1.097 184 A CA -0.348 51.620 52.037 -0.115 0.000 0.821 184 A CB 0.466 19.489 19.000 0.039 0.000 1.076 184 A HN 0.062 nan 8.150 nan 0.000 0.490 185 Y N 1.952 122.243 120.300 -0.016 0.000 2.944 185 Y HA 0.305 4.855 4.550 -0.000 0.000 0.335 185 Y C 1.138 177.136 175.900 0.164 0.000 1.075 185 Y CA -0.448 57.677 58.100 0.041 0.000 1.240 185 Y CB 0.821 39.277 38.460 -0.008 0.000 1.167 185 Y HN 0.322 nan 8.280 nan 0.000 0.555 186 V N 1.040 121.101 119.914 0.246 0.000 2.358 186 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 186 V C 2.111 178.341 176.094 0.227 0.000 1.047 186 V CA 2.189 64.674 62.300 0.308 0.000 1.035 186 V CB -0.256 31.667 31.823 0.166 0.000 0.658 186 V HN 0.661 nan 8.190 nan 0.000 0.452 187 N N 0.312 119.107 118.700 0.158 0.000 2.142 187 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 187 N C 1.783 177.381 175.510 0.147 0.000 1.023 187 N CA 1.453 54.575 53.050 0.119 0.000 0.852 187 N CB -0.114 38.425 38.487 0.086 0.000 0.998 187 N HN 0.391 nan 8.380 nan 0.000 0.424 188 E N -0.776 119.540 120.200 0.193 0.000 2.285 188 E HA -0.075 4.275 4.350 -0.001 0.000 0.194 188 E C 1.294 178.009 176.600 0.191 0.000 0.997 188 E CA 0.332 56.822 56.400 0.149 0.000 0.845 188 E CB -0.434 29.338 29.700 0.120 0.000 0.782 188 E HN 0.448 nan 8.360 nan 0.000 0.491 189 W N 1.384 122.703 121.300 0.031 0.000 2.325 189 W HA -0.219 4.441 4.660 -0.001 0.000 0.299 189 W C 2.150 178.661 176.519 -0.012 0.000 1.215 189 W CA 2.295 59.646 57.345 0.010 0.000 1.244 189 W CB -1.003 28.478 29.460 0.034 0.000 1.140 189 W HN 0.210 nan 8.180 nan 0.000 0.523 190 S N -1.286 114.541 115.700 0.211 0.000 2.383 190 S HA -0.176 4.294 4.470 -0.001 0.000 0.227 190 S C 1.760 176.408 174.600 0.079 0.000 1.026 190 S CA 1.857 60.105 58.200 0.080 0.000 0.981 190 S CB -1.032 62.174 63.200 0.010 0.000 0.818 190 S HN 0.158 nan 8.310 nan 0.000 0.472 191 T N 2.386 116.984 114.554 0.072 0.000 2.821 191 T HA -0.001 4.348 4.350 -0.001 0.000 0.267 191 T C 2.129 176.839 174.700 0.017 0.000 1.046 191 T CA 1.496 63.615 62.100 0.032 0.000 1.139 191 T CB -0.518 68.359 68.868 0.015 0.000 0.871 191 T HN 0.498 nan 8.240 nan 0.000 0.454 192 S N 1.172 116.886 115.700 0.023 0.000 2.368 192 S HA -0.001 4.468 4.470 -0.001 0.000 0.225 192 S C 2.032 176.648 174.600 0.027 0.000 1.030 192 S CA 0.681 58.852 58.200 -0.049 0.000 0.999 192 S CB -0.292 62.837 63.200 -0.117 0.000 0.844 192 S HN 0.326 nan 8.310 nan 0.000 0.459 193 I N 1.958 122.606 120.570 0.130 0.000 2.286 193 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 193 I C 2.310 178.474 176.117 0.078 0.000 1.115 193 I CA 1.377 62.756 61.300 0.132 0.000 1.392 193 I CB -1.239 36.853 38.000 0.152 0.000 1.065 193 I HN 0.400 nan 8.210 nan 0.000 0.418 194 E N 0.744 120.974 120.200 0.051 0.000 2.118 194 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 194 E C 1.863 178.473 176.600 0.017 0.000 0.992 194 E CA 1.338 57.753 56.400 0.025 0.000 0.804 194 E CB -0.215 29.492 29.700 0.012 0.000 0.741 194 E HN 0.616 nan 8.360 nan 0.000 0.458 195 N N -0.014 118.703 118.700 0.028 0.000 2.120 195 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 195 N C 1.830 177.395 175.510 0.092 0.000 1.024 195 N CA 0.939 54.021 53.050 0.055 0.000 0.852 195 N CB 0.109 38.637 38.487 0.069 0.000 1.003 195 N HN -0.053 nan 8.380 nan 0.000 0.424 196 V N 1.526 121.526 119.914 0.142 0.000 2.307 196 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 196 V C 2.191 178.310 176.094 0.041 0.000 1.045 196 V CA 1.365 63.772 62.300 0.178 0.000 1.024 196 V CB -0.549 31.427 31.823 0.255 0.000 0.651 196 V HN 0.281 nan 8.190 nan 0.000 0.449 197 L N -0.491 120.758 121.223 0.044 0.000 2.079 197 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 197 L C 2.572 179.405 176.870 -0.062 0.000 1.081 197 L CA 1.764 56.612 54.840 0.013 0.000 0.752 197 L CB -0.544 41.529 42.059 0.024 0.000 0.896 197 L HN 0.293 nan 8.230 nan 0.000 0.433 198 K N -0.542 119.799 120.400 -0.098 0.000 2.057 198 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 198 K C 2.284 178.721 176.600 -0.271 0.000 1.050 198 K CA 1.145 57.346 56.287 -0.143 0.000 0.935 198 K CB -0.124 32.307 32.500 -0.115 0.000 0.715 198 K HN 0.140 nan 8.250 nan 0.000 0.439 199 R N 0.026 120.243 120.500 -0.472 0.000 2.092 199 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 199 R C -0.074 175.686 176.300 -0.900 0.000 1.119 199 R CA 1.140 56.731 56.100 -0.848 0.000 0.970 199 R CB 0.202 29.636 30.300 -1.443 0.000 0.864 199 R HN 0.067 nan 8.270 nan 0.000 0.440 200 Y N 0.199 120.236 120.300 -0.438 0.000 2.587 200 Y HA 0.321 4.871 4.550 -0.001 0.000 0.328 200 Y C 0.826 176.583 175.900 -0.239 0.000 0.980 200 Y CA -0.941 56.806 58.100 -0.588 0.000 1.272 200 Y CB 1.042 38.959 38.460 -0.905 0.000 1.094 200 Y HN -0.071 nan 8.280 nan 0.000 0.503 201 R N 1.538 122.031 120.500 -0.012 0.000 2.066 201 R HA 0.095 4.435 4.340 -0.001 0.000 0.224 201 R C -0.482 175.870 176.300 0.087 0.000 1.122 201 R CA 0.859 56.973 56.100 0.023 0.000 0.974 201 R CB 0.369 30.673 30.300 0.007 0.000 0.871 201 R HN 0.473 nan 8.270 nan 0.000 0.435 202 N N 0.711 119.506 118.700 0.159 0.000 2.442 202 N HA 0.298 5.037 4.740 -0.001 0.000 0.274 202 N C -1.302 174.374 175.510 0.276 0.000 1.002 202 N CA -0.284 52.864 53.050 0.163 0.000 0.910 202 N CB 2.116 40.685 38.487 0.137 0.000 1.244 202 N HN 0.096 nan 8.380 nan 0.000 0.492 203 I N 1.859 122.568 120.570 0.231 0.000 2.436 203 I HA 0.268 4.438 4.170 -0.001 0.000 0.289 203 I C 0.912 177.117 176.117 0.147 0.000 1.010 203 I CA -0.653 60.816 61.300 0.281 0.000 1.098 203 I CB 1.724 39.891 38.000 0.277 0.000 1.266 203 I HN 0.276 nan 8.210 nan 0.000 0.434 204 N N 3.980 122.736 118.700 0.093 0.000 2.290 204 N HA 0.128 4.868 4.740 -0.001 0.000 0.179 204 N C 0.202 175.729 175.510 0.027 0.000 1.016 204 N CA 0.537 53.611 53.050 0.040 0.000 0.871 204 N CB 0.430 38.920 38.487 0.005 0.000 0.987 204 N HN 0.690 nan 8.380 nan 0.000 0.431 205 A N 0.048 122.885 122.820 0.029 0.000 2.520 205 A HA 0.620 4.940 4.320 -0.001 0.000 0.298 205 A C -1.233 176.381 177.584 0.050 0.000 1.051 205 A CA -0.503 51.545 52.037 0.019 0.000 0.690 205 A CB 1.670 20.657 19.000 -0.022 0.000 1.281 205 A HN -0.134 nan 8.150 nan 0.000 0.402 206 V N 2.276 122.222 119.914 0.054 0.000 2.444 206 V HA 0.427 4.546 4.120 -0.001 0.000 0.294 206 V C -0.354 175.764 176.094 0.039 0.000 1.022 206 V CA -0.593 61.747 62.300 0.067 0.000 0.850 206 V CB 1.656 33.532 31.823 0.088 0.000 0.992 206 V HN 0.685 nan 8.190 nan 0.000 0.426 207 V N 8.096 128.026 119.914 0.027 0.000 2.348 207 V HA 0.333 4.453 4.120 -0.001 0.000 0.270 207 V C -1.792 174.307 176.094 0.009 0.000 1.037 207 V CA -1.482 60.819 62.300 0.002 0.000 0.872 207 V CB 1.251 33.057 31.823 -0.029 0.000 1.002 207 V HN 0.719 nan 8.190 nan 0.000 0.464 208 P HA 0.186 nan 4.420 nan 0.000 0.276 208 P C 1.018 178.299 177.300 -0.031 0.000 1.261 208 P CA -0.127 62.993 63.100 0.034 0.000 0.800 208 P CB 1.285 33.031 31.700 0.077 0.000 1.066 209 G N -0.403 108.371 108.800 -0.042 0.000 2.422 209 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.218 209 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.218 209 G C 0.463 175.033 174.900 -0.549 0.000 1.140 209 G CA 0.672 45.624 45.100 -0.248 0.000 0.775 209 G HN 0.651 nan 8.290 nan 0.000 0.545 210 H N -1.471 117.616 119.070 0.028 0.000 2.996 210 H HA 0.495 5.050 4.556 -0.000 0.000 0.368 210 H C 0.481 175.848 175.328 0.064 0.000 1.185 210 H CA -0.331 55.754 56.048 0.062 0.000 1.160 210 H CB 1.593 31.418 29.762 0.106 0.000 1.820 210 H HN 0.521 nan 8.280 nan 0.000 0.547 211 G N 1.594 110.500 108.800 0.177 0.000 2.582 211 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.222 211 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.222 211 G C -0.805 174.137 174.900 0.071 0.000 1.311 211 G CA -0.853 44.318 45.100 0.119 0.000 0.915 211 G HN 0.499 nan 8.290 nan 0.000 0.528 212 E N -0.366 119.866 120.200 0.053 0.000 2.354 212 E HA 0.428 4.778 4.350 -0.001 0.000 0.269 212 E C 0.945 177.559 176.600 0.024 0.000 1.036 212 E CA -0.377 56.043 56.400 0.033 0.000 0.876 212 E CB 1.421 31.133 29.700 0.020 0.000 1.009 212 E HN 0.607 nan 8.360 nan 0.000 0.416 213 V N 2.585 122.507 119.914 0.013 0.000 2.673 213 V HA 0.289 4.408 4.120 -0.001 0.000 0.303 213 V C 1.064 177.163 176.094 0.008 0.000 1.046 213 V CA 1.045 63.349 62.300 0.007 0.000 1.126 213 V CB 0.902 32.720 31.823 -0.009 0.000 0.934 213 V HN 0.827 nan 8.190 nan 0.000 0.487 214 G N 3.392 112.202 108.800 0.017 0.000 3.253 214 G HA2 0.673 4.633 3.960 -0.001 0.000 0.175 214 G HA3 0.673 4.633 3.960 -0.001 0.000 0.175 214 G C -1.056 173.861 174.900 0.028 0.000 1.098 214 G CA 0.225 45.335 45.100 0.017 0.000 0.790 214 G HN 0.731 nan 8.290 nan 0.000 0.648 215 D N -1.576 118.847 120.400 0.038 0.000 2.989 215 D HA 0.233 4.873 4.640 -0.001 0.000 0.284 215 D C 1.204 177.547 176.300 0.072 0.000 1.212 215 D CA -0.576 53.457 54.000 0.055 0.000 1.055 215 D CB 0.669 41.496 40.800 0.045 0.000 1.351 215 D HN 0.419 nan 8.370 nan 0.000 0.611 216 K N -0.349 120.100 120.400 0.081 0.000 2.286 216 K HA -0.118 4.201 4.320 -0.001 0.000 0.203 216 K C 1.773 178.419 176.600 0.077 0.000 1.045 216 K CA 1.647 57.986 56.287 0.087 0.000 0.935 216 K CB -0.927 31.624 32.500 0.084 0.000 0.737 216 K HN 0.509 nan 8.250 nan 0.000 0.460 217 G N 1.587 110.425 108.800 0.063 0.000 2.462 217 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.220 217 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.220 217 G C 1.456 176.411 174.900 0.092 0.000 1.121 217 G CA 0.635 45.773 45.100 0.063 0.000 0.758 217 G HN 0.243 nan 8.290 nan 0.000 0.559 218 L N -0.296 120.982 121.223 0.092 0.000 2.083 218 L HA -0.038 4.302 4.340 -0.001 0.000 0.209 218 L C 2.866 179.818 176.870 0.137 0.000 1.083 218 L CA 0.640 55.556 54.840 0.127 0.000 0.752 218 L CB -0.430 41.693 42.059 0.106 0.000 0.899 218 L HN 0.228 nan 8.230 nan 0.000 0.433 219 L N -0.628 120.662 121.223 0.111 0.000 2.056 219 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 219 L C 2.510 179.422 176.870 0.070 0.000 1.078 219 L CA 1.012 55.911 54.840 0.098 0.000 0.749 219 L CB -0.400 41.719 42.059 0.100 0.000 0.901 219 L HN 0.247 nan 8.230 nan 0.000 0.433 220 L N -0.967 120.301 121.223 0.075 0.000 2.056 220 L HA -0.231 4.108 4.340 -0.001 0.000 0.207 220 L C 2.707 179.611 176.870 0.056 0.000 1.078 220 L CA 1.148 56.021 54.840 0.054 0.000 0.749 220 L CB -0.664 41.430 42.059 0.058 0.000 0.901 220 L HN 0.316 nan 8.230 nan 0.000 0.433 221 H N -0.057 119.012 119.070 -0.002 0.000 2.353 221 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 221 H C 2.146 177.449 175.328 -0.041 0.000 1.090 221 H CA 2.118 58.157 56.048 -0.015 0.000 1.327 221 H CB -0.097 29.663 29.762 -0.003 0.000 1.383 221 H HN 0.106 nan 8.280 nan 0.000 0.508 222 T N 1.138 115.611 114.554 -0.136 0.000 2.708 222 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 222 T C 2.306 176.838 174.700 -0.281 0.000 1.037 222 T CA 1.304 63.261 62.100 -0.238 0.000 1.146 222 T CB -0.380 68.449 68.868 -0.066 0.000 0.865 222 T HN 0.243 nan 8.240 nan 0.000 0.435 223 L N 0.885 122.013 121.223 -0.158 0.000 2.043 223 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 223 L C 2.488 179.259 176.870 -0.164 0.000 1.075 223 L CA 1.444 56.201 54.840 -0.139 0.000 0.752 223 L CB -0.608 41.415 42.059 -0.060 0.000 0.891 223 L HN 0.210 nan 8.230 nan 0.000 0.432 224 D N -0.109 120.193 120.400 -0.164 0.000 2.117 224 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 224 D C 2.358 178.533 176.300 -0.208 0.000 0.987 224 D CA 1.050 54.961 54.000 -0.148 0.000 0.829 224 D CB -0.144 40.592 40.800 -0.107 0.000 0.961 224 D HN 0.251 nan 8.370 nan 0.000 0.460 225 L N -0.082 120.940 121.223 -0.336 0.000 2.083 225 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 225 L C 2.259 178.961 176.870 -0.279 0.000 1.083 225 L CA 0.649 55.293 54.840 -0.326 0.000 0.752 225 L CB -0.233 41.574 42.059 -0.421 0.000 0.899 225 L HN 0.061 nan 8.230 nan 0.000 0.433 226 L N -0.975 120.063 121.223 -0.310 0.000 2.492 226 L HA -0.012 4.328 4.340 -0.001 0.000 0.223 226 L C 1.389 178.163 176.870 -0.161 0.000 1.132 226 L CA 0.200 54.868 54.840 -0.286 0.000 0.850 226 L CB -0.179 41.670 42.059 -0.350 0.000 0.966 226 L HN 0.134 nan 8.230 nan 0.000 0.454 227 K N 0.000 120.320 120.400 -0.133 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 227 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 227 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543