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 2avy_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.226 175.510 -0.473 0.000 1.280 3 N CA 0.000 52.910 53.050 -0.233 0.000 0.885 3 N CB 0.000 38.370 38.487 -0.195 0.000 1.341 4 Q N -0.320 119.217 119.800 -0.438 0.000 2.180 4 Q HA 0.525 4.865 4.340 -0.000 0.000 0.241 4 Q C -1.264 174.360 176.000 -0.627 0.000 0.970 4 Q CA -0.309 55.283 55.803 -0.351 0.000 0.919 4 Q CB 1.409 30.138 28.738 -0.015 0.000 1.222 4 Q HN 0.469 nan 8.270 nan 0.000 0.482 5 Y N -0.014 120.392 120.300 0.177 0.000 2.315 5 Y HA 0.241 4.791 4.550 -0.000 0.000 0.324 5 Y C -1.033 174.956 175.900 0.149 0.000 1.062 5 Y CA -0.959 57.234 58.100 0.155 0.000 1.159 5 Y CB 0.689 39.208 38.460 0.099 0.000 1.145 5 Y HN 0.552 nan 8.280 nan 0.000 0.442 6 Y N 1.945 122.326 120.300 0.135 0.000 2.300 6 Y HA 0.754 5.304 4.550 -0.000 0.000 0.328 6 Y C 0.251 176.082 175.900 -0.115 0.000 1.270 6 Y CA -0.458 57.578 58.100 -0.106 0.000 1.352 6 Y CB 1.505 39.922 38.460 -0.072 0.000 1.286 6 Y HN 0.735 nan 8.280 nan 0.000 0.536 7 G N 3.232 111.252 108.800 -1.301 0.000 2.417 7 G HA2 0.299 4.259 3.960 -0.000 0.000 0.282 7 G HA3 0.299 4.259 3.960 -0.000 0.000 0.282 7 G C -0.128 174.110 174.900 -1.104 0.000 1.388 7 G CA -0.203 44.367 45.100 -0.883 0.000 1.276 7 G HN 0.725 nan 8.290 nan 0.000 0.602 8 T N 1.422 115.499 114.554 -0.796 0.000 2.443 8 T HA 0.282 4.632 4.350 -0.000 0.000 0.248 8 T C 1.552 176.108 174.700 -0.240 0.000 1.247 8 T CA 1.600 63.500 62.100 -0.334 0.000 1.261 8 T CB -0.834 68.047 68.868 0.021 0.000 0.867 8 T HN 2.154 nan 8.240 nan 0.000 0.394 9 G N 2.172 110.893 108.800 -0.131 0.000 2.854 9 G HA2 0.021 3.981 3.960 -0.000 0.000 0.686 9 G HA3 0.021 3.981 3.960 -0.000 0.000 0.686 9 G C -0.440 174.531 174.900 0.118 0.000 1.202 9 G CA -0.139 44.966 45.100 0.009 0.000 0.878 9 G HN 0.943 nan 8.290 nan 0.000 0.583 10 R N 0.432 121.071 120.500 0.232 0.000 2.774 10 R HA 0.872 5.212 4.340 -0.000 0.000 0.279 10 R C -0.749 175.563 176.300 0.020 0.000 1.022 10 R CA -0.753 55.403 56.100 0.092 0.000 0.855 10 R CB 1.036 31.378 30.300 0.069 0.000 1.279 10 R HN 1.958 nan 8.270 nan 0.000 0.485 11 R N 0.969 121.469 120.500 0.001 0.000 2.979 11 R HA 0.279 4.619 4.340 -0.000 0.000 0.245 11 R C -1.681 174.614 176.300 -0.008 0.000 1.104 11 R CA -0.757 55.323 56.100 -0.033 0.000 1.056 11 R CB 0.984 31.241 30.300 -0.073 0.000 1.265 11 R HN 0.862 nan 8.270 nan 0.000 0.470 12 K N 3.353 123.747 120.400 -0.010 0.000 4.387 12 K HA -0.217 4.103 4.320 -0.000 0.000 0.290 12 K C -0.382 176.225 176.600 0.012 0.000 0.936 12 K CA 1.152 57.439 56.287 0.000 0.000 0.890 12 K CB -1.304 31.195 32.500 -0.000 0.000 1.617 12 K HN 1.771 nan 8.250 nan 0.000 0.437 13 S N -0.554 115.154 115.700 0.013 0.000 3.477 13 S HA -0.220 4.250 4.470 -0.000 0.000 0.371 13 S C -0.305 174.311 174.600 0.026 0.000 0.965 13 S CA 1.290 59.501 58.200 0.018 0.000 1.239 13 S CB -1.219 61.991 63.200 0.017 0.000 0.918 13 S HN 0.531 nan 8.310 nan 0.000 0.498 14 S N 0.469 116.186 115.700 0.028 0.000 2.634 14 S HA 0.920 5.390 4.470 -0.000 0.000 0.296 14 S C -0.203 174.416 174.600 0.032 0.000 1.104 14 S CA -0.368 57.854 58.200 0.036 0.000 0.920 14 S CB 2.073 65.299 63.200 0.044 0.000 1.111 14 S HN 1.640 nan 8.310 nan 0.000 0.493 15 A N 1.215 124.051 122.820 0.027 0.000 2.522 15 A HA 0.757 5.077 4.320 -0.000 0.000 0.285 15 A C -0.371 177.213 177.584 -0.001 0.000 1.198 15 A CA -0.561 51.488 52.037 0.020 0.000 0.742 15 A CB 0.344 19.356 19.000 0.020 0.000 1.176 15 A HN 0.979 nan 8.150 nan 0.000 0.444 16 A N 2.521 125.334 122.820 -0.012 0.000 2.304 16 A HA 0.849 5.169 4.320 -0.000 0.000 0.301 16 A C 0.234 177.748 177.584 -0.117 0.000 1.132 16 A CA -0.589 51.411 52.037 -0.060 0.000 0.819 16 A CB 0.620 19.586 19.000 -0.057 0.000 1.094 16 A HN 0.731 nan 8.150 nan 0.000 0.492 17 R N 1.914 122.314 120.500 -0.166 0.000 2.850 17 R HA 0.366 4.706 4.340 -0.000 0.000 0.266 17 R C -1.741 174.351 176.300 -0.347 0.000 1.782 17 R CA -0.279 55.679 56.100 -0.238 0.000 1.310 17 R CB 1.517 31.796 30.300 -0.036 0.000 1.337 17 R HN 0.465 nan 8.270 nan 0.000 0.546 18 V N 3.082 122.705 119.914 -0.484 0.000 2.435 18 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 18 V C -0.427 175.395 176.094 -0.454 0.000 1.030 18 V CA -0.579 61.518 62.300 -0.338 0.000 0.881 18 V CB 1.445 33.138 31.823 -0.218 0.000 0.983 18 V HN 0.391 nan 8.190 nan 0.000 0.445 19 F N 4.620 124.585 119.950 0.026 0.000 2.347 19 F HA 0.562 5.089 4.527 -0.000 0.000 0.366 19 F C -0.054 175.814 175.800 0.113 0.000 1.107 19 F CA -0.685 57.381 58.000 0.110 0.000 1.058 19 F CB 1.332 40.443 39.000 0.186 0.000 1.236 19 F HN 0.245 nan 8.300 nan 0.000 0.456 20 I N 4.508 125.229 120.570 0.251 0.000 2.337 20 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 20 I C 0.118 176.376 176.117 0.236 0.000 1.046 20 I CA -0.163 61.255 61.300 0.196 0.000 1.324 20 I CB 0.406 38.481 38.000 0.125 0.000 1.409 20 I HN 0.396 nan 8.210 nan 0.000 0.494 21 K N 7.962 128.442 120.400 0.134 0.000 2.156 21 K HA 0.493 4.813 4.320 -0.000 0.000 0.254 21 K C -2.385 174.220 176.600 0.008 0.000 0.950 21 K CA -1.792 54.541 56.287 0.077 0.000 0.849 21 K CB 1.590 34.117 32.500 0.045 0.000 1.100 21 K HN 0.246 nan 8.250 nan 0.000 0.434 22 P HA 0.072 nan 4.420 nan 0.000 0.271 22 P C -0.191 177.093 177.300 -0.027 0.000 1.380 22 P CA 0.392 63.449 63.100 -0.071 0.000 0.992 22 P CB 0.150 31.825 31.700 -0.041 0.000 1.230 23 G N 3.316 112.102 108.800 -0.024 0.000 2.570 23 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 23 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 23 G C -0.801 174.100 174.900 0.000 0.000 1.257 23 G CA -0.667 44.431 45.100 -0.004 0.000 0.846 23 G HN 0.621 nan 8.290 nan 0.000 0.627 24 N N -1.144 117.558 118.700 0.004 0.000 2.556 24 N HA -0.094 4.646 4.740 -0.000 0.000 0.276 24 N C 1.158 176.676 175.510 0.015 0.000 1.259 24 N CA 0.929 53.982 53.050 0.006 0.000 0.654 24 N CB -0.650 37.836 38.487 -0.002 0.000 0.889 24 N HN 1.791 nan 8.380 nan 0.000 0.547 25 G N 1.276 110.086 108.800 0.017 0.000 3.028 25 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.205 25 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.205 25 G C 0.612 175.529 174.900 0.028 0.000 1.182 25 G CA 0.170 45.284 45.100 0.023 0.000 0.860 25 G HN 0.499 nan 8.290 nan 0.000 0.507 26 K N 0.347 120.763 120.400 0.027 0.000 2.270 26 K HA 0.468 4.788 4.320 -0.000 0.000 0.276 26 K C -0.805 175.826 176.600 0.051 0.000 1.023 26 K CA -0.286 56.020 56.287 0.032 0.000 0.955 26 K CB 1.538 34.050 32.500 0.019 0.000 0.975 26 K HN 0.041 nan 8.250 nan 0.000 0.471 27 I N 1.710 122.314 120.570 0.057 0.000 2.466 27 I HA 0.283 4.452 4.170 -0.000 0.000 0.289 27 I C -0.975 175.187 176.117 0.076 0.000 1.026 27 I CA -1.216 60.127 61.300 0.072 0.000 1.078 27 I CB 2.140 40.177 38.000 0.061 0.000 1.249 27 I HN 0.289 nan 8.210 nan 0.000 0.429 28 V N 6.730 126.710 119.914 0.110 0.000 2.686 28 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 28 V C -0.354 175.758 176.094 0.031 0.000 1.065 28 V CA -0.559 61.800 62.300 0.099 0.000 0.894 28 V CB 2.316 34.245 31.823 0.177 0.000 1.004 28 V HN 0.609 nan 8.190 nan 0.000 0.424 29 I N 1.205 121.718 120.570 -0.095 0.000 2.495 29 I HA 0.562 4.732 4.170 -0.000 0.000 0.277 29 I C 0.007 175.912 176.117 -0.354 0.000 1.045 29 I CA -0.514 60.626 61.300 -0.268 0.000 1.135 29 I CB 0.788 38.542 38.000 -0.411 0.000 1.241 29 I HN 0.840 nan 8.210 nan 0.000 0.469 30 N N 5.184 123.735 118.700 -0.249 0.000 2.771 30 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 30 N C -0.385 175.065 175.510 -0.100 0.000 1.069 30 N CA 0.464 53.396 53.050 -0.197 0.000 0.688 30 N CB -0.793 37.510 38.487 -0.307 0.000 0.928 30 N HN 0.871 nan 8.380 nan 0.000 0.551 31 Q N -2.734 117.062 119.800 -0.006 0.000 2.487 31 Q HA -0.249 4.091 4.340 -0.000 0.000 0.279 31 Q C -0.553 175.451 176.000 0.007 0.000 1.228 31 Q CA 1.154 56.973 55.803 0.027 0.000 0.873 31 Q CB -0.799 27.952 28.738 0.021 0.000 1.260 31 Q HN 0.605 nan 8.270 nan 0.000 0.471 32 R N -0.413 120.078 120.500 -0.015 0.000 2.764 32 R HA 0.564 4.904 4.340 -0.000 0.000 0.270 32 R C -0.670 175.641 176.300 0.017 0.000 1.014 32 R CA -0.628 55.477 56.100 0.008 0.000 0.904 32 R CB 1.737 32.051 30.300 0.024 0.000 1.236 32 R HN 0.071 nan 8.270 nan 0.000 0.466 33 S N 0.558 116.290 115.700 0.053 0.000 2.584 33 S HA 0.090 4.560 4.470 -0.000 0.000 0.273 33 S C 0.906 175.557 174.600 0.086 0.000 1.311 33 S CA -0.575 57.662 58.200 0.061 0.000 1.034 33 S CB 0.798 64.035 63.200 0.062 0.000 0.939 33 S HN 0.546 nan 8.310 nan 0.000 0.513 34 L N 3.324 124.599 121.223 0.086 0.000 2.549 34 L HA 0.215 4.555 4.340 -0.000 0.000 0.229 34 L C 1.715 178.688 176.870 0.171 0.000 1.158 34 L CA 1.745 56.664 54.840 0.132 0.000 0.842 34 L CB -0.432 41.697 42.059 0.116 0.000 0.952 34 L HN 0.860 nan 8.230 nan 0.000 0.452 35 E N -1.958 118.317 120.200 0.125 0.000 2.465 35 E HA -0.001 4.349 4.350 -0.000 0.000 0.209 35 E C 1.806 178.468 176.600 0.103 0.000 0.951 35 E CA 0.105 56.571 56.400 0.110 0.000 0.997 35 E CB 0.337 30.081 29.700 0.074 0.000 1.025 35 E HN 0.507 nan 8.360 nan 0.000 0.500 36 Q N -1.400 118.464 119.800 0.107 0.000 2.319 36 Q HA 0.083 4.423 4.340 -0.000 0.000 0.209 36 Q C 0.659 176.730 176.000 0.119 0.000 0.884 36 Q CA 0.197 56.055 55.803 0.092 0.000 0.938 36 Q CB 0.415 29.198 28.738 0.076 0.000 1.098 36 Q HN 0.301 nan 8.270 nan 0.000 0.517 37 Y N -1.965 118.332 120.300 -0.004 0.000 2.664 37 Y HA 0.246 4.796 4.550 -0.000 0.000 0.278 37 Y C 0.844 176.751 175.900 0.012 0.000 1.130 37 Y CA 0.401 58.455 58.100 -0.076 0.000 1.260 37 Y CB 0.486 38.813 38.460 -0.222 0.000 1.369 37 Y HN 0.048 nan 8.280 nan 0.000 0.499 38 F N -0.274 119.741 119.950 0.109 0.000 2.537 38 F HA 0.299 4.826 4.527 -0.000 0.000 0.277 38 F C 1.559 177.362 175.800 0.005 0.000 1.013 38 F CA -0.049 57.968 58.000 0.029 0.000 1.332 38 F CB -0.219 38.842 39.000 0.103 0.000 1.108 38 F HN -0.016 nan 8.300 nan 0.000 0.679 39 G N 1.146 110.089 108.800 0.239 0.000 2.134 39 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.246 39 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.246 39 G C 0.240 175.184 174.900 0.074 0.000 1.024 39 G CA 0.189 45.362 45.100 0.122 0.000 0.895 39 G HN 0.516 nan 8.290 nan 0.000 0.420 40 R N 0.644 121.168 120.500 0.040 0.000 3.305 40 R HA -0.142 4.198 4.340 -0.000 0.000 0.268 40 R C 0.357 176.662 176.300 0.008 0.000 1.087 40 R CA 1.100 57.211 56.100 0.018 0.000 0.725 40 R CB -1.121 29.190 30.300 0.019 0.000 1.233 40 R HN 0.758 nan 8.270 nan 0.000 0.416 41 E N -2.037 118.159 120.200 -0.008 0.000 2.678 41 E HA 0.339 4.689 4.350 -0.000 0.000 0.204 41 E C 1.400 177.967 176.600 -0.054 0.000 0.743 41 E CA 0.289 56.671 56.400 -0.030 0.000 1.082 41 E CB 0.397 30.069 29.700 -0.048 0.000 1.721 41 E HN 0.152 nan 8.360 nan 0.000 0.390 42 T N -1.732 112.775 114.554 -0.080 0.000 2.737 42 T HA 0.107 4.457 4.350 -0.000 0.000 0.265 42 T C 0.917 175.567 174.700 -0.084 0.000 1.038 42 T CA 0.976 63.031 62.100 -0.075 0.000 1.144 42 T CB -0.033 68.786 68.868 -0.082 0.000 0.866 42 T HN 0.463 nan 8.240 nan 0.000 0.434 43 A N 0.948 123.692 122.820 -0.125 0.000 2.904 43 A HA 0.439 4.759 4.320 -0.000 0.000 0.213 43 A C 0.592 178.070 177.584 -0.176 0.000 1.506 43 A CA -0.532 51.435 52.037 -0.116 0.000 1.486 43 A CB -0.340 18.607 19.000 -0.089 0.000 1.093 43 A HN 0.393 nan 8.150 nan 0.000 0.805 44 R N -0.121 120.232 120.500 -0.244 0.000 2.514 44 R HA 0.188 4.528 4.340 -0.000 0.000 0.216 44 R C 0.666 176.865 176.300 -0.169 0.000 1.295 44 R CA 0.704 56.583 56.100 -0.369 0.000 1.246 44 R CB -1.380 28.599 30.300 -0.534 0.000 1.057 44 R HN 0.608 nan 8.270 nan 0.000 0.490 45 M N -0.032 119.499 119.600 -0.115 0.000 2.561 45 M HA 0.049 4.529 4.480 -0.000 0.000 0.238 45 M C 1.189 177.443 176.300 -0.076 0.000 1.131 45 M CA 0.269 55.532 55.300 -0.062 0.000 1.046 45 M CB 0.341 32.916 32.600 -0.042 0.000 1.532 45 M HN 0.227 nan 8.290 nan 0.000 0.497 46 V N -2.240 117.603 119.914 -0.118 0.000 2.649 46 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 46 V C 2.190 178.193 176.094 -0.152 0.000 1.054 46 V CA 1.093 63.304 62.300 -0.148 0.000 1.073 46 V CB -1.337 30.386 31.823 -0.167 0.000 0.699 46 V HN 0.359 nan 8.190 nan 0.000 0.463 47 V N 1.717 121.579 119.914 -0.086 0.000 2.287 47 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 47 V C 2.707 178.777 176.094 -0.040 0.000 1.053 47 V CA 2.477 64.761 62.300 -0.027 0.000 1.027 47 V CB -1.508 30.377 31.823 0.104 0.000 0.646 47 V HN 0.732 nan 8.190 nan 0.000 0.447 48 R N 0.539 121.027 120.500 -0.020 0.000 2.335 48 R HA 0.171 4.511 4.340 -0.000 0.000 0.223 48 R C 2.001 178.285 176.300 -0.028 0.000 0.940 48 R CA 0.521 56.614 56.100 -0.011 0.000 1.086 48 R CB -0.331 29.979 30.300 0.015 0.000 1.073 48 R HN 0.674 nan 8.270 nan 0.000 0.504 49 Q N 2.292 122.048 119.800 -0.074 0.000 1.990 49 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 49 Q C -0.578 175.405 176.000 -0.029 0.000 0.980 49 Q CA 1.340 57.102 55.803 -0.068 0.000 0.832 49 Q CB -0.542 28.106 28.738 -0.151 0.000 0.897 49 Q HN 0.248 nan 8.270 nan 0.000 0.427 50 P HA -0.148 nan 4.420 nan 0.000 0.220 50 P C 1.221 178.554 177.300 0.055 0.000 1.148 50 P CA 0.928 64.049 63.100 0.034 0.000 0.803 50 P CB 0.035 31.698 31.700 -0.062 0.000 0.782 51 L N 0.833 122.064 121.223 0.014 0.000 1.948 51 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 51 L C 2.683 179.576 176.870 0.038 0.000 1.074 51 L CA 2.005 56.860 54.840 0.025 0.000 0.753 51 L CB -1.974 40.094 42.059 0.015 0.000 0.888 51 L HN -0.035 nan 8.230 nan 0.000 0.432 52 E N -0.372 119.848 120.200 0.034 0.000 2.204 52 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 52 E C 2.152 178.781 176.600 0.049 0.000 0.990 52 E CA 0.409 56.831 56.400 0.037 0.000 0.821 52 E CB -0.287 29.432 29.700 0.031 0.000 0.750 52 E HN 0.251 nan 8.360 nan 0.000 0.477 53 L N 1.106 122.371 121.223 0.070 0.000 2.270 53 L HA -0.129 4.211 4.340 -0.000 0.000 0.217 53 L C 1.325 178.234 176.870 0.065 0.000 1.107 53 L CA 1.600 56.495 54.840 0.092 0.000 0.772 53 L CB -0.168 41.992 42.059 0.169 0.000 0.902 53 L HN 0.086 nan 8.230 nan 0.000 0.439 54 V N -3.222 116.725 119.914 0.056 0.000 2.864 54 V HA 0.345 4.465 4.120 -0.000 0.000 0.378 54 V C -0.749 175.369 176.094 0.039 0.000 1.346 54 V CA -0.905 61.420 62.300 0.043 0.000 1.328 54 V CB -0.150 31.699 31.823 0.043 0.000 1.361 54 V HN 0.396 nan 8.190 nan 0.000 0.641 55 D N 1.227 121.649 120.400 0.036 0.000 4.478 55 D HA -0.146 4.494 4.640 -0.000 0.000 0.238 55 D C -0.022 176.301 176.300 0.037 0.000 1.056 55 D CA 1.449 55.469 54.000 0.033 0.000 1.245 55 D CB -0.565 40.254 40.800 0.030 0.000 0.794 55 D HN 0.754 nan 8.370 nan 0.000 0.394 56 M N -0.306 119.315 119.600 0.034 0.000 2.318 56 M HA 0.747 5.227 4.480 -0.000 0.000 0.217 56 M C 1.395 177.712 176.300 0.029 0.000 0.779 56 M CA -0.258 55.062 55.300 0.033 0.000 1.850 56 M CB -0.231 32.388 32.600 0.031 0.000 1.135 56 M HN 0.229 nan 8.290 nan 0.000 0.903 57 V N -0.370 119.560 119.914 0.027 0.000 0.667 57 V HA -0.401 3.719 4.120 -0.000 0.000 0.092 57 V C 1.474 177.582 176.094 0.022 0.000 1.121 57 V CA 2.475 64.790 62.300 0.024 0.000 3.173 57 V CB -2.401 29.436 31.823 0.023 0.000 0.373 57 V HN 0.969 nan 8.190 nan 0.000 0.354 58 E N 1.600 121.813 120.200 0.022 0.000 2.382 58 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 58 E C 1.271 177.886 176.600 0.025 0.000 1.125 58 E CA 0.670 57.083 56.400 0.021 0.000 0.929 58 E CB 0.223 29.935 29.700 0.020 0.000 1.053 58 E HN 0.741 nan 8.360 nan 0.000 0.475 59 K N 0.662 121.078 120.400 0.027 0.000 2.312 59 K HA 0.113 4.433 4.320 -0.000 0.000 0.230 59 K C 0.956 177.566 176.600 0.016 0.000 1.048 59 K CA 0.318 56.625 56.287 0.033 0.000 0.938 59 K CB 0.232 32.758 32.500 0.044 0.000 1.139 59 K HN 0.098 nan 8.250 nan 0.000 0.461 60 L N -1.254 119.972 121.223 0.006 0.000 2.242 60 L HA 0.541 4.881 4.340 -0.000 0.000 0.261 60 L C -0.401 176.474 176.870 0.008 0.000 1.052 60 L CA -0.904 53.926 54.840 -0.017 0.000 0.972 60 L CB 0.146 42.165 42.059 -0.068 0.000 1.562 60 L HN 0.133 nan 8.230 nan 0.000 0.509 61 D N 0.128 120.539 120.400 0.018 0.000 2.340 61 D HA 0.457 5.097 4.640 -0.000 0.000 0.240 61 D C -1.668 174.679 176.300 0.079 0.000 1.001 61 D CA -0.316 53.712 54.000 0.046 0.000 0.888 61 D CB 2.056 42.882 40.800 0.043 0.000 1.310 61 D HN 0.378 nan 8.370 nan 0.000 0.474 62 L N 3.390 124.672 121.223 0.098 0.000 2.415 62 L HA 0.248 4.588 4.340 -0.000 0.000 0.268 62 L C -1.096 175.894 176.870 0.199 0.000 0.984 62 L CA -0.790 54.122 54.840 0.120 0.000 0.853 62 L CB 0.356 42.456 42.059 0.068 0.000 1.215 62 L HN 0.470 nan 8.230 nan 0.000 0.419 63 Y N 4.952 125.309 120.300 0.096 0.000 2.478 63 Y HA 0.621 5.171 4.550 -0.000 0.000 0.329 63 Y C -0.240 175.747 175.900 0.145 0.000 0.967 63 Y CA -1.072 57.094 58.100 0.109 0.000 1.255 63 Y CB 0.767 39.305 38.460 0.130 0.000 1.103 63 Y HN 0.496 nan 8.280 nan 0.000 0.497 64 I N 3.847 124.328 120.570 -0.148 0.000 2.793 64 I HA 0.546 4.716 4.170 -0.000 0.000 0.313 64 I C -0.143 175.755 176.117 -0.365 0.000 0.998 64 I CA -0.807 60.353 61.300 -0.232 0.000 1.140 64 I CB 1.923 39.833 38.000 -0.150 0.000 1.327 64 I HN 0.429 nan 8.210 nan 0.000 0.491 65 T N 2.892 117.289 114.554 -0.262 0.000 3.318 65 T HA 0.230 4.580 4.350 -0.000 0.000 0.304 65 T C -0.695 173.915 174.700 -0.151 0.000 1.051 65 T CA -0.222 61.743 62.100 -0.225 0.000 1.546 65 T CB 0.734 69.497 68.868 -0.175 0.000 0.875 65 T HN 0.334 nan 8.240 nan 0.000 0.578 66 V N 2.797 122.604 119.914 -0.179 0.000 2.834 66 V HA 0.864 4.984 4.120 -0.000 0.000 0.313 66 V C -1.044 174.988 176.094 -0.104 0.000 1.060 66 V CA -0.670 61.559 62.300 -0.119 0.000 0.989 66 V CB 1.420 33.181 31.823 -0.103 0.000 1.041 66 V HN 0.807 nan 8.190 nan 0.000 0.459 67 K N 3.694 124.070 120.400 -0.039 0.000 2.911 67 K HA 0.515 4.835 4.320 -0.000 0.000 0.239 67 K C -0.710 175.900 176.600 0.016 0.000 1.371 67 K CA -0.224 56.056 56.287 -0.012 0.000 0.872 67 K CB 0.541 33.029 32.500 -0.022 0.000 1.322 67 K HN 1.205 nan 8.250 nan 0.000 0.527 68 G N 0.591 109.413 108.800 0.036 0.000 2.617 68 G HA2 0.585 4.545 3.960 -0.000 0.000 0.305 68 G HA3 0.585 4.545 3.960 -0.000 0.000 0.305 68 G C -0.067 174.865 174.900 0.055 0.000 1.436 68 G CA 0.218 45.342 45.100 0.039 0.000 1.036 68 G HN 0.952 nan 8.290 nan 0.000 0.589 69 G N -0.211 108.619 108.800 0.051 0.000 2.781 69 G HA2 0.454 4.414 3.960 -0.000 0.000 0.683 69 G HA3 0.454 4.414 3.960 -0.000 0.000 0.683 69 G C 0.688 175.633 174.900 0.075 0.000 1.390 69 G CA 0.128 45.261 45.100 0.054 0.000 0.850 69 G HN 1.962 nan 8.290 nan 0.000 0.557 70 G N -1.018 107.822 108.800 0.066 0.000 2.553 70 G HA2 0.597 4.557 3.960 -0.000 0.000 0.278 70 G HA3 0.597 4.557 3.960 -0.000 0.000 0.278 70 G C 1.453 176.430 174.900 0.127 0.000 1.349 70 G CA 0.171 45.317 45.100 0.077 0.000 1.037 70 G HN 0.981 nan 8.290 nan 0.000 0.508 71 I N 0.305 120.954 120.570 0.132 0.000 2.077 71 I HA -0.285 3.885 4.170 -0.000 0.000 0.231 71 I C 3.127 179.281 176.117 0.062 0.000 1.011 71 I CA 2.375 63.788 61.300 0.189 0.000 1.304 71 I CB -0.978 37.055 38.000 0.056 0.000 1.019 71 I HN 0.459 nan 8.210 nan 0.000 0.388 72 S N 0.586 116.266 115.700 -0.033 0.000 2.407 72 S HA -0.326 4.144 4.470 -0.000 0.000 0.244 72 S C 2.106 176.694 174.600 -0.020 0.000 1.077 72 S CA 1.937 60.099 58.200 -0.064 0.000 1.159 72 S CB -1.598 61.577 63.200 -0.042 0.000 1.045 72 S HN 0.718 nan 8.310 nan 0.000 0.438 73 G N 0.401 109.215 108.800 0.024 0.000 2.453 73 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 73 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 73 G C 1.245 176.196 174.900 0.085 0.000 1.201 73 G CA 1.021 46.143 45.100 0.037 0.000 0.784 73 G HN 0.566 nan 8.290 nan 0.000 0.545 74 Q N 0.118 120.012 119.800 0.157 0.000 2.308 74 Q HA -0.046 4.294 4.340 -0.000 0.000 0.209 74 Q C 2.546 178.752 176.000 0.342 0.000 0.985 74 Q CA 1.571 57.515 55.803 0.236 0.000 0.881 74 Q CB -0.239 28.682 28.738 0.306 0.000 0.917 74 Q HN 0.466 nan 8.270 nan 0.000 0.443 75 A N -0.674 122.328 122.820 0.304 0.000 1.984 75 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 75 A C 2.122 179.732 177.584 0.044 0.000 1.173 75 A CA 0.886 53.023 52.037 0.167 0.000 0.673 75 A CB -0.576 18.194 19.000 -0.383 0.000 0.830 75 A HN 0.527 nan 8.150 nan 0.000 0.453 76 G N -0.300 108.508 108.800 0.013 0.000 2.403 76 G HA2 0.106 4.066 3.960 -0.000 0.000 0.216 76 G HA3 0.106 4.066 3.960 -0.000 0.000 0.216 76 G C 1.679 176.588 174.900 0.014 0.000 1.154 76 G CA 1.207 46.297 45.100 -0.017 0.000 0.784 76 G HN 0.663 nan 8.290 nan 0.000 0.538 77 A N 1.218 124.065 122.820 0.045 0.000 1.858 77 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 77 A C 2.378 179.995 177.584 0.055 0.000 1.190 77 A CA 1.391 53.464 52.037 0.060 0.000 0.617 77 A CB -0.464 18.568 19.000 0.053 0.000 0.827 77 A HN 0.350 nan 8.150 nan 0.000 0.443 78 I N -1.047 119.547 120.570 0.041 0.000 2.118 78 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 78 I C 2.746 178.848 176.117 -0.026 0.000 1.070 78 I CA 1.978 63.279 61.300 0.001 0.000 1.327 78 I CB -0.464 37.565 38.000 0.049 0.000 1.034 78 I HN 0.356 nan 8.210 nan 0.000 0.405 79 R N -0.165 120.316 120.500 -0.031 0.000 2.117 79 R HA -0.272 4.068 4.340 -0.000 0.000 0.243 79 R C 2.481 178.753 176.300 -0.046 0.000 1.143 79 R CA 1.941 57.976 56.100 -0.110 0.000 0.968 79 R CB -0.337 29.843 30.300 -0.199 0.000 0.863 79 R HN 0.410 nan 8.270 nan 0.000 0.444 80 H N -0.933 118.082 119.070 -0.091 0.000 2.333 80 H HA 0.028 4.584 4.556 -0.000 0.000 0.302 80 H C 1.817 177.099 175.328 -0.076 0.000 1.075 80 H CA 1.855 57.872 56.048 -0.052 0.000 1.348 80 H CB -0.539 29.204 29.762 -0.032 0.000 1.393 80 H HN 0.312 nan 8.280 nan 0.000 0.509 81 G N 0.588 109.317 108.800 -0.120 0.000 2.421 81 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 81 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 81 G C 1.847 176.600 174.900 -0.245 0.000 1.171 81 G CA 1.028 45.973 45.100 -0.260 0.000 0.775 81 G HN 0.429 nan 8.290 nan 0.000 0.543 82 I N 0.351 120.824 120.570 -0.162 0.000 2.076 82 I HA -0.210 3.960 4.170 -0.000 0.000 0.237 82 I C 2.982 179.046 176.117 -0.088 0.000 1.059 82 I CA 1.756 62.985 61.300 -0.119 0.000 1.317 82 I CB -0.786 37.165 38.000 -0.082 0.000 1.037 82 I HN 0.227 nan 8.210 nan 0.000 0.398 83 T N 0.115 114.634 114.554 -0.059 0.000 2.737 83 T HA -0.272 4.078 4.350 -0.000 0.000 0.269 83 T C 2.045 176.724 174.700 -0.035 0.000 1.040 83 T CA 1.904 64.013 62.100 0.014 0.000 1.142 83 T CB -0.156 68.792 68.868 0.134 0.000 0.861 83 T HN 0.141 nan 8.240 nan 0.000 0.456 84 R N 0.316 120.736 120.500 -0.133 0.000 2.075 84 R HA 0.195 4.535 4.340 -0.000 0.000 0.232 84 R C 2.640 178.869 176.300 -0.117 0.000 1.126 84 R CA 1.462 57.460 56.100 -0.171 0.000 0.963 84 R CB -0.810 29.300 30.300 -0.317 0.000 0.858 84 R HN 0.469 nan 8.270 nan 0.000 0.435 85 A N 0.514 123.254 122.820 -0.135 0.000 1.845 85 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 85 A C 1.785 179.352 177.584 -0.027 0.000 1.195 85 A CA 1.303 53.290 52.037 -0.084 0.000 0.616 85 A CB -0.674 18.256 19.000 -0.116 0.000 0.832 85 A HN 0.191 nan 8.150 nan 0.000 0.443 86 L N -1.121 120.084 121.223 -0.029 0.000 2.089 86 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 86 L C 2.546 179.404 176.870 -0.020 0.000 1.079 86 L CA 2.153 56.986 54.840 -0.011 0.000 0.758 86 L CB -1.537 40.532 42.059 0.016 0.000 0.891 86 L HN 0.455 nan 8.230 nan 0.000 0.433 87 M N -0.811 118.778 119.600 -0.018 0.000 2.260 87 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 87 M C 2.161 178.455 176.300 -0.010 0.000 1.066 87 M CA 1.440 56.729 55.300 -0.018 0.000 1.082 87 M CB -0.032 32.560 32.600 -0.014 0.000 1.388 87 M HN 0.269 nan 8.290 nan 0.000 0.419 88 E N -1.299 118.908 120.200 0.012 0.000 2.046 88 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 88 E C 1.698 178.307 176.600 0.015 0.000 0.982 88 E CA 0.992 57.441 56.400 0.081 0.000 0.800 88 E CB -0.186 29.646 29.700 0.221 0.000 0.756 88 E HN 0.522 nan 8.360 nan 0.000 0.449 89 Y N 1.211 121.236 120.300 -0.457 0.000 2.384 89 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 89 Y C 0.026 175.763 175.900 -0.271 0.000 1.152 89 Y CA 1.277 58.934 58.100 -0.738 0.000 1.258 89 Y CB 0.266 38.184 38.460 -0.904 0.000 0.979 89 Y HN -0.135 nan 8.280 nan 0.000 0.549 90 D N -0.144 120.123 120.400 -0.222 0.000 2.365 90 D HA 0.098 4.738 4.640 -0.000 0.000 0.235 90 D C -0.667 175.571 176.300 -0.105 0.000 1.368 90 D CA -0.189 53.675 54.000 -0.227 0.000 1.001 90 D CB 0.552 41.175 40.800 -0.296 0.000 1.364 90 D HN 0.049 nan 8.370 nan 0.000 0.577 91 E N 1.339 121.500 120.200 -0.066 0.000 2.321 91 E HA 0.032 4.382 4.350 -0.000 0.000 0.189 91 E C 0.112 176.690 176.600 -0.036 0.000 1.125 91 E CA 0.119 56.500 56.400 -0.033 0.000 1.005 91 E CB 0.306 30.001 29.700 -0.009 0.000 1.140 91 E HN 0.172 nan 8.360 nan 0.000 0.457 92 S N 0.358 116.026 115.700 -0.053 0.000 2.902 92 S HA 0.124 4.594 4.470 -0.000 0.000 0.250 92 S C 0.358 174.931 174.600 -0.046 0.000 1.046 92 S CA -0.342 57.830 58.200 -0.046 0.000 1.069 92 S CB -0.147 63.022 63.200 -0.052 0.000 0.967 92 S HN 0.212 nan 8.310 nan 0.000 0.530 93 L N -1.346 119.851 121.223 -0.043 0.000 3.298 93 L HA 0.638 4.978 4.340 -0.000 0.000 0.296 93 L C 1.324 178.179 176.870 -0.024 0.000 1.237 93 L CA -0.036 54.782 54.840 -0.035 0.000 1.038 93 L CB -0.348 41.688 42.059 -0.038 0.000 1.423 93 L HN 0.043 nan 8.230 nan 0.000 0.605 94 R N 0.896 121.382 120.500 -0.022 0.000 2.083 94 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 94 R C 2.000 178.284 176.300 -0.025 0.000 1.137 94 R CA 1.992 58.082 56.100 -0.017 0.000 0.951 94 R CB -0.120 30.172 30.300 -0.013 0.000 0.851 94 R HN 0.561 nan 8.270 nan 0.000 0.434 95 S N 0.894 116.577 115.700 -0.029 0.000 2.368 95 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 95 S C 1.618 176.187 174.600 -0.052 0.000 1.044 95 S CA 1.708 59.886 58.200 -0.036 0.000 1.062 95 S CB -0.365 62.816 63.200 -0.032 0.000 0.931 95 S HN 0.409 nan 8.310 nan 0.000 0.440 96 E N 1.462 121.634 120.200 -0.048 0.000 2.021 96 E HA -0.104 4.246 4.350 -0.000 0.000 0.200 96 E C 2.159 178.700 176.600 -0.098 0.000 1.015 96 E CA 0.778 57.142 56.400 -0.060 0.000 0.824 96 E CB -0.806 28.873 29.700 -0.035 0.000 0.762 96 E HN 0.324 nan 8.360 nan 0.000 0.454 97 L N 0.688 121.871 121.223 -0.067 0.000 2.079 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 97 L C 2.610 179.370 176.870 -0.182 0.000 1.081 97 L CA 1.455 56.243 54.840 -0.088 0.000 0.752 97 L CB -1.037 41.051 42.059 0.048 0.000 0.896 97 L HN 0.199 nan 8.230 nan 0.000 0.433 98 R N 0.428 120.865 120.500 -0.105 0.000 2.092 98 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 98 R C 2.416 178.626 176.300 -0.150 0.000 1.119 98 R CA 1.172 57.215 56.100 -0.095 0.000 0.970 98 R CB -0.139 30.133 30.300 -0.047 0.000 0.864 98 R HN 0.145 nan 8.270 nan 0.000 0.440 99 K N 0.841 121.148 120.400 -0.156 0.000 2.044 99 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 99 K C 1.735 178.197 176.600 -0.231 0.000 1.049 99 K CA 2.011 58.205 56.287 -0.155 0.000 0.927 99 K CB -0.409 32.014 32.500 -0.127 0.000 0.713 99 K HN 0.284 nan 8.250 nan 0.000 0.443 100 A N 0.000 122.572 122.820 -0.413 0.000 1.930 100 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 100 A C 1.535 178.805 177.584 -0.524 0.000 1.175 100 A CA 1.923 53.586 52.037 -0.623 0.000 0.627 100 A CB -0.557 17.627 19.000 -1.359 0.000 0.815 100 A HN 0.730 nan 8.150 nan 0.000 0.443 101 G N -2.684 105.838 108.800 -0.463 0.000 2.181 101 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.152 101 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.152 101 G C 0.372 175.336 174.900 0.107 0.000 1.026 101 G CA 0.165 45.184 45.100 -0.135 0.000 0.699 101 G HN 0.433 nan 8.290 nan 0.000 0.497 102 F N -0.015 119.959 119.950 0.039 0.000 2.383 102 F HA 0.058 4.585 4.527 -0.000 0.000 0.287 102 F C 2.698 178.592 175.800 0.157 0.000 1.069 102 F CA 0.619 58.666 58.000 0.078 0.000 1.402 102 F CB -0.224 38.809 39.000 0.054 0.000 1.116 102 F HN 0.234 nan 8.300 nan 0.000 0.549 103 V N -0.644 119.426 119.914 0.261 0.000 2.546 103 V HA -0.185 3.935 4.120 -0.000 0.000 0.254 103 V C 1.124 177.393 176.094 0.291 0.000 1.076 103 V CA 1.525 63.940 62.300 0.191 0.000 1.087 103 V CB -1.851 30.022 31.823 0.083 0.000 0.674 103 V HN 0.385 nan 8.190 nan 0.000 0.470 104 T N -0.285 114.399 114.554 0.217 0.000 2.913 104 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 104 T C -0.037 174.654 174.700 -0.016 0.000 1.008 104 T CA -0.772 61.411 62.100 0.138 0.000 1.067 104 T CB 1.791 70.691 68.868 0.052 0.000 0.996 104 T HN 0.588 nan 8.240 nan 0.000 0.513 105 R N 1.034 121.430 120.500 -0.174 0.000 2.643 105 R HA 0.228 4.568 4.340 -0.000 0.000 0.272 105 R C -0.910 175.265 176.300 -0.209 0.000 0.995 105 R CA -0.603 55.207 56.100 -0.483 0.000 1.032 105 R CB 1.035 31.095 30.300 -0.399 0.000 1.126 105 R HN 0.715 nan 8.270 nan 0.000 0.505 106 D N 2.637 122.920 120.400 -0.196 0.000 2.551 106 D HA 0.143 4.783 4.640 -0.000 0.000 0.223 106 D C 0.844 177.104 176.300 -0.068 0.000 1.144 106 D CA 0.137 54.079 54.000 -0.096 0.000 1.025 106 D CB 0.638 41.392 40.800 -0.077 0.000 1.085 106 D HN 0.576 nan 8.370 nan 0.000 0.506 107 A N 3.429 126.218 122.820 -0.052 0.000 2.084 107 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 107 A C 1.247 178.818 177.584 -0.022 0.000 1.161 107 A CA 0.615 52.633 52.037 -0.030 0.000 0.653 107 A CB -0.373 18.616 19.000 -0.019 0.000 0.802 107 A HN 0.556 nan 8.150 nan 0.000 0.457 108 R N 0.821 121.308 120.500 -0.023 0.000 2.630 108 R HA 0.090 4.430 4.340 -0.000 0.000 0.286 108 R C -0.564 175.727 176.300 -0.015 0.000 1.391 108 R CA 0.075 56.165 56.100 -0.016 0.000 1.027 108 R CB -0.163 30.127 30.300 -0.015 0.000 1.099 108 R HN 0.410 nan 8.270 nan 0.000 0.525 109 Q N 1.401 121.195 119.800 -0.011 0.000 2.177 109 Q HA 0.254 4.594 4.340 -0.000 0.000 0.183 109 Q C 0.939 176.936 176.000 -0.005 0.000 1.040 109 Q CA -0.742 55.056 55.803 -0.007 0.000 1.089 109 Q CB 0.611 29.346 28.738 -0.004 0.000 1.130 109 Q HN 0.325 nan 8.270 nan 0.000 0.575 110 V N 0.148 120.060 119.914 -0.002 0.000 3.816 110 V HA 0.021 4.141 4.120 -0.000 0.000 0.281 110 V C 0.283 176.376 176.094 -0.001 0.000 1.027 110 V CA -0.026 62.273 62.300 -0.001 0.000 1.032 110 V CB 0.222 32.045 31.823 0.001 0.000 1.226 110 V HN 0.699 nan 8.190 nan 0.000 0.448 111 E N -0.275 119.925 120.200 -0.001 0.000 2.312 111 E HA 0.533 4.883 4.350 -0.000 0.000 0.267 111 E C -0.673 175.928 176.600 0.000 0.000 0.894 111 E CA -0.901 55.499 56.400 -0.000 0.000 0.773 111 E CB 1.531 31.230 29.700 -0.001 0.000 1.241 111 E HN 0.642 nan 8.360 nan 0.000 0.432 112 R N 2.299 122.800 120.500 0.001 0.000 2.312 112 R HA 0.428 4.768 4.340 -0.000 0.000 0.311 112 R C 0.087 176.388 176.300 0.002 0.000 1.004 112 R CA -0.931 55.170 56.100 0.002 0.000 0.902 112 R CB 1.233 31.535 30.300 0.003 0.000 1.073 112 R HN 0.305 nan 8.270 nan 0.000 0.457 113 K N 2.326 122.727 120.400 0.001 0.000 2.234 113 K HA 0.046 4.366 4.320 -0.000 0.000 0.251 113 K C -0.757 175.845 176.600 0.003 0.000 1.011 113 K CA 0.147 56.434 56.287 0.001 0.000 0.889 113 K CB 0.549 33.049 32.500 0.000 0.000 1.011 113 K HN 0.690 nan 8.250 nan 0.000 0.505 114 K N 1.051 121.453 120.400 0.003 0.000 2.498 114 K HA 0.194 4.514 4.320 -0.000 0.000 0.254 114 K C -1.217 175.387 176.600 0.007 0.000 0.933 114 K CA -0.900 55.390 56.287 0.006 0.000 0.806 114 K CB 2.247 34.751 32.500 0.007 0.000 1.301 114 K HN 0.353 nan 8.250 nan 0.000 0.432 115 V N 1.954 121.873 119.914 0.008 0.000 2.763 115 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 115 V C 1.079 177.182 176.094 0.014 0.000 1.059 115 V CA 2.340 64.646 62.300 0.010 0.000 1.138 115 V CB 0.227 32.056 31.823 0.010 0.000 0.940 115 V HN 1.046 nan 8.190 nan 0.000 0.489 116 G N 4.178 112.988 108.800 0.016 0.000 2.383 116 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.229 116 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.229 116 G C 0.176 175.090 174.900 0.022 0.000 1.089 116 G CA 0.322 45.437 45.100 0.024 0.000 0.640 116 G HN 0.905 nan 8.290 nan 0.000 0.510 117 L N -0.454 120.777 121.223 0.014 0.000 2.567 117 L HA 0.625 4.965 4.340 -0.000 0.000 0.238 117 L C 1.884 178.751 176.870 -0.004 0.000 1.168 117 L CA -0.433 54.410 54.840 0.004 0.000 0.817 117 L CB 0.536 42.597 42.059 0.003 0.000 1.409 117 L HN 0.181 nan 8.230 nan 0.000 0.502 118 R N -0.135 120.356 120.500 -0.014 0.000 2.419 118 R HA 0.185 4.525 4.340 -0.000 0.000 0.235 118 R C 0.110 176.402 176.300 -0.014 0.000 0.899 118 R CA 0.303 56.393 56.100 -0.016 0.000 1.048 118 R CB 0.696 30.979 30.300 -0.028 0.000 1.182 118 R HN 0.563 nan 8.270 nan 0.000 0.544 119 K N -0.453 119.939 120.400 -0.013 0.000 3.513 119 K HA 0.168 4.488 4.320 -0.000 0.000 0.164 119 K C -0.406 176.189 176.600 -0.008 0.000 1.041 119 K CA 0.602 56.883 56.287 -0.011 0.000 0.761 119 K CB 0.506 32.998 32.500 -0.014 0.000 0.811 119 K HN 0.121 nan 8.250 nan 0.000 0.510 120 A N -0.104 122.713 122.820 -0.004 0.000 4.320 120 A HA -0.326 3.994 4.320 -0.000 0.000 0.253 120 A C 1.346 178.929 177.584 -0.001 0.000 0.699 120 A CA 2.347 54.383 52.037 -0.002 0.000 1.188 120 A CB -0.822 18.177 19.000 -0.002 0.000 1.126 120 A HN 0.518 nan 8.150 nan 0.000 0.699 121 R N -1.828 118.669 120.500 -0.005 0.000 3.062 121 R HA 0.247 4.587 4.340 -0.000 0.000 0.161 121 R C 0.733 177.026 176.300 -0.011 0.000 0.778 121 R CA 0.665 56.763 56.100 -0.004 0.000 1.168 121 R CB 0.122 30.419 30.300 -0.005 0.000 1.618 121 R HN 0.549 nan 8.270 nan 0.000 0.566 122 R N 2.385 122.874 120.500 -0.019 0.000 2.586 122 R HA 0.044 4.384 4.340 -0.000 0.000 0.346 122 R C -0.742 175.533 176.300 -0.043 0.000 1.044 122 R CA 0.244 56.325 56.100 -0.033 0.000 1.004 122 R CB 0.103 30.382 30.300 -0.034 0.000 0.968 122 R HN 0.029 nan 8.270 nan 0.000 0.438 123 R N 5.382 125.851 120.500 -0.053 0.000 2.490 123 R HA 0.214 4.554 4.340 -0.000 0.000 0.280 123 R C -1.883 174.324 176.300 -0.155 0.000 1.077 123 R CA -1.656 54.404 56.100 -0.067 0.000 1.065 123 R CB 0.351 30.633 30.300 -0.030 0.000 1.003 123 R HN 0.579 nan 8.270 nan 0.000 0.470 124 P HA -0.044 nan 4.420 nan 0.000 0.268 124 P C -0.886 176.095 177.300 -0.531 0.000 1.205 124 P CA -0.122 62.845 63.100 -0.222 0.000 0.771 124 P CB 0.623 32.259 31.700 -0.107 0.000 0.858 125 Q N 1.820 121.340 119.800 -0.466 0.000 2.368 125 Q HA 0.439 4.779 4.340 -0.000 0.000 0.237 125 Q C -0.937 174.735 176.000 -0.546 0.000 0.987 125 Q CA -0.263 55.152 55.803 -0.646 0.000 0.896 125 Q CB 0.297 28.860 28.738 -0.291 0.000 1.241 125 Q HN 0.428 nan 8.270 nan 0.000 0.485 126 F N -0.597 119.353 119.950 -0.000 0.000 2.706 126 F HA 0.430 4.957 4.527 -0.000 0.000 0.365 126 F C 0.419 176.219 175.800 -0.000 0.000 1.469 126 F CA -1.342 56.657 58.000 -0.000 0.000 1.110 126 F CB -0.455 38.545 39.000 -0.000 0.000 1.893 126 F HN 0.561 nan 8.300 nan 0.000 0.573 127 S N -0.302 115.500 115.700 0.169 0.000 2.441 127 S HA -0.311 4.159 4.470 -0.000 0.000 0.249 127 S C 1.061 175.734 174.600 0.120 0.000 1.097 127 S CA 1.955 60.227 58.200 0.119 0.000 1.080 127 S CB -0.219 63.016 63.200 0.059 0.000 0.914 127 S HN 0.469 nan 8.310 nan 0.000 0.464 128 K N 1.755 122.225 120.400 0.117 0.000 2.316 128 K HA 0.411 4.731 4.320 -0.000 0.000 0.267 128 K C -0.184 176.445 176.600 0.049 0.000 1.025 128 K CA -0.292 56.037 56.287 0.069 0.000 0.896 128 K CB 0.561 33.090 32.500 0.048 0.000 1.124 128 K HN 0.079 nan 8.250 nan 0.000 0.451 129 R N 0.000 120.504 120.500 0.007 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 129 R CB 0.000 30.202 30.300 -0.163 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535