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 2i51_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLAPWRGAIA HALHRNRSLV YARYLQLATV QPNGRPANRT LVFRGFLEDT DATA SEQUENCE NQLRFITDTR SAKADQIQQQ PWAEICWYFP NTREQFRXAG DLTLISSDDS DATA SEQUENCE HQDLQPARIA XWQELSDAAR LQFGWPYPGK PRIKESGAFE PSPPDPIEPV DATA SEQUENCE PNFCLLLLDP VQVDHLELRG EPQNRWLYHR NDQQEWSSEA INP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.526 174.600 -0.123 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 3 L N 2.826 123.931 121.223 -0.197 0.000 2.513 3 L HA 0.582 4.923 4.340 0.001 0.000 0.272 3 L C 0.970 177.555 176.870 -0.475 0.000 1.187 3 L CA 1.054 55.686 54.840 -0.347 0.000 0.895 3 L CB 0.123 41.982 42.059 -0.334 0.000 1.147 3 L HN 1.098 nan 8.230 nan 0.000 0.483 4 A N 7.990 130.342 122.820 -0.780 0.000 2.425 4 A HA 0.390 4.710 4.320 0.001 0.000 0.242 4 A C -1.485 175.347 177.584 -1.253 0.000 1.077 4 A CA -0.712 50.574 52.037 -1.252 0.000 0.781 4 A CB -0.356 17.402 19.000 -2.069 0.000 1.020 4 A HN 0.767 nan 8.150 nan 0.000 0.494 5 P HA -0.075 nan 4.420 nan 0.000 0.233 5 P C 0.802 177.735 177.300 -0.612 0.000 1.167 5 P CA 0.991 63.743 63.100 -0.579 0.000 0.770 5 P CB -0.026 31.570 31.700 -0.173 0.000 0.837 6 W N -0.851 119.975 121.300 -0.790 0.000 3.278 6 W HA 0.304 4.964 4.660 0.000 0.000 0.308 6 W C 1.153 177.366 176.519 -0.509 0.000 1.253 6 W CA -0.542 56.336 57.345 -0.780 0.000 1.759 6 W CB -0.883 27.945 29.460 -1.053 0.000 1.093 6 W HN -0.176 nan 8.180 nan 0.000 0.648 7 R N 1.449 121.518 120.500 -0.719 0.000 2.092 7 R HA -0.050 4.290 4.340 0.001 0.000 0.231 7 R C 2.596 178.695 176.300 -0.334 0.000 1.119 7 R CA 1.597 57.353 56.100 -0.574 0.000 0.970 7 R CB -1.234 28.594 30.300 -0.786 0.000 0.864 7 R HN 0.355 nan 8.270 nan 0.000 0.440 8 G N 0.754 109.375 108.800 -0.297 0.000 2.422 8 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 8 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 8 G C 1.602 176.423 174.900 -0.132 0.000 1.146 8 G CA 0.935 45.912 45.100 -0.204 0.000 0.769 8 G HN 0.413 nan 8.290 nan 0.000 0.547 9 A N 0.608 123.368 122.820 -0.101 0.000 1.877 9 A HA 0.009 4.330 4.320 0.001 0.000 0.216 9 A C 2.349 179.860 177.584 -0.123 0.000 1.186 9 A CA 1.590 53.621 52.037 -0.009 0.000 0.620 9 A CB -0.387 18.642 19.000 0.047 0.000 0.822 9 A HN 0.381 nan 8.150 nan 0.000 0.443 10 I N -0.311 120.072 120.570 -0.313 0.000 2.315 10 I HA -0.111 4.060 4.170 0.001 0.000 0.248 10 I C 2.569 178.468 176.117 -0.363 0.000 1.117 10 I CA 1.222 62.146 61.300 -0.625 0.000 1.404 10 I CB -0.325 37.328 38.000 -0.578 0.000 1.071 10 I HN 0.284 nan 8.210 nan 0.000 0.419 11 A N -0.764 121.951 122.820 -0.176 0.000 1.902 11 A HA -0.303 4.017 4.320 0.001 0.000 0.217 11 A C 2.443 180.006 177.584 -0.034 0.000 1.181 11 A CA 2.020 54.007 52.037 -0.082 0.000 0.623 11 A CB -1.228 17.722 19.000 -0.084 0.000 0.818 11 A HN 0.676 nan 8.150 nan 0.000 0.443 12 H N -0.740 118.233 119.070 -0.162 0.000 2.389 12 H HA 0.010 4.566 4.556 0.001 0.000 0.299 12 H C 2.296 177.513 175.328 -0.185 0.000 1.081 12 H CA 0.956 56.938 56.048 -0.110 0.000 1.345 12 H CB 0.075 29.785 29.762 -0.088 0.000 1.393 12 H HN 0.477 nan 8.280 nan 0.000 0.520 13 A N 1.045 123.632 122.820 -0.388 0.000 1.873 13 A HA -0.097 4.223 4.320 0.001 0.000 0.215 13 A C 2.560 179.743 177.584 -0.669 0.000 1.186 13 A CA 0.936 52.493 52.037 -0.800 0.000 0.616 13 A CB -0.773 17.322 19.000 -1.509 0.000 0.823 13 A HN 0.387 nan 8.150 nan 0.000 0.442 14 L N -1.505 119.445 121.223 -0.455 0.000 2.017 14 L HA -0.227 4.114 4.340 0.001 0.000 0.208 14 L C 2.677 179.540 176.870 -0.010 0.000 1.073 14 L CA 1.884 56.675 54.840 -0.081 0.000 0.745 14 L CB -0.643 41.440 42.059 0.039 0.000 0.894 14 L HN 0.636 nan 8.230 nan 0.000 0.432 15 H N 0.422 119.432 119.070 -0.100 0.000 2.321 15 H HA -0.112 4.445 4.556 0.001 0.000 0.300 15 H C 2.244 177.517 175.328 -0.091 0.000 1.087 15 H CA 1.675 57.687 56.048 -0.061 0.000 1.319 15 H CB 0.123 29.872 29.762 -0.022 0.000 1.379 15 H HN 0.074 nan 8.280 nan 0.000 0.501 16 R N -0.263 120.089 120.500 -0.246 0.000 2.307 16 R HA 0.068 4.408 4.340 0.001 0.000 0.199 16 R C 0.721 176.888 176.300 -0.222 0.000 1.000 16 R CA 0.699 56.620 56.100 -0.297 0.000 1.023 16 R CB 0.212 30.311 30.300 -0.334 0.000 0.908 16 R HN 0.472 nan 8.270 nan 0.000 0.473 17 N N 0.920 119.522 118.700 -0.163 0.000 2.204 17 N HA 0.001 4.741 4.740 0.001 0.000 0.219 17 N C 1.001 176.447 175.510 -0.106 0.000 1.151 17 N CA -0.064 52.932 53.050 -0.090 0.000 0.867 17 N CB 0.614 39.142 38.487 0.069 0.000 1.043 17 N HN 0.303 nan 8.380 nan 0.000 0.516 18 R N 0.800 121.222 120.500 -0.130 0.000 2.241 18 R HA -0.029 4.312 4.340 0.001 0.000 0.224 18 R C 1.673 177.904 176.300 -0.116 0.000 1.101 18 R CA 1.434 57.475 56.100 -0.098 0.000 0.995 18 R CB -0.454 29.788 30.300 -0.097 0.000 0.870 18 R HN 0.015 nan 8.270 nan 0.000 0.463 19 S N 0.737 116.353 115.700 -0.139 0.000 2.481 19 S HA 0.064 4.534 4.470 0.001 0.000 0.231 19 S C 0.885 175.374 174.600 -0.185 0.000 0.996 19 S CA 0.046 58.169 58.200 -0.129 0.000 0.942 19 S CB -0.125 63.009 63.200 -0.109 0.000 0.768 19 S HN 0.257 nan 8.310 nan 0.000 0.520 20 L N 2.084 123.137 121.223 -0.282 0.000 2.276 20 L HA 0.398 4.738 4.340 0.001 0.000 0.286 20 L C 1.044 177.594 176.870 -0.533 0.000 1.024 20 L CA -0.690 53.806 54.840 -0.573 0.000 0.826 20 L CB 1.580 43.146 42.059 -0.822 0.000 1.211 20 L HN -0.077 nan 8.230 nan 0.000 0.422 21 V N 2.486 122.157 119.914 -0.405 0.000 2.380 21 V HA -0.325 3.795 4.120 0.001 0.000 0.251 21 V C 1.842 177.656 176.094 -0.467 0.000 1.063 21 V CA 2.261 64.408 62.300 -0.255 0.000 1.055 21 V CB -0.867 30.918 31.823 -0.063 0.000 0.657 21 V HN 0.873 nan 8.190 nan 0.000 0.455 22 Y N 0.058 120.056 120.300 -0.503 0.000 2.578 22 Y HA 0.462 5.012 4.550 0.000 0.000 0.297 22 Y C 2.081 177.678 175.900 -0.505 0.000 1.176 22 Y CA 0.419 57.950 58.100 -0.948 0.000 1.315 22 Y CB -1.010 37.218 38.460 -0.386 0.000 1.031 22 Y HN 0.067 nan 8.280 nan 0.000 0.524 23 A N 1.249 123.870 122.820 -0.332 0.000 2.168 23 A HA -0.006 4.314 4.320 0.001 0.000 0.215 23 A C 1.990 179.615 177.584 0.068 0.000 1.152 23 A CA 0.471 52.429 52.037 -0.131 0.000 0.716 23 A CB -0.475 18.473 19.000 -0.087 0.000 0.794 23 A HN 0.524 nan 8.150 nan 0.000 0.465 24 R N -1.090 119.428 120.500 0.031 0.000 2.356 24 R HA 0.141 4.482 4.340 0.001 0.000 0.234 24 R C -0.886 175.576 176.300 0.269 0.000 0.929 24 R CA -0.134 56.131 56.100 0.276 0.000 1.084 24 R CB 0.116 30.589 30.300 0.288 0.000 1.105 24 R HN 0.443 nan 8.270 nan 0.000 0.515 25 Y N 1.219 121.576 120.300 0.094 0.000 2.342 25 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 25 Y C 0.151 175.953 175.900 -0.164 0.000 1.067 25 Y CA -2.249 55.846 58.100 -0.008 0.000 1.128 25 Y CB 0.958 39.460 38.460 0.069 0.000 1.200 25 Y HN -0.143 nan 8.280 nan 0.000 0.464 26 L N 0.279 121.427 121.223 -0.125 0.000 2.403 26 L HA 0.814 5.154 4.340 0.001 0.000 0.253 26 L C -1.280 175.496 176.870 -0.157 0.000 1.045 26 L CA -1.446 53.226 54.840 -0.280 0.000 0.845 26 L CB 1.727 43.297 42.059 -0.814 0.000 1.447 26 L HN 0.251 nan 8.230 nan 0.000 0.411 27 Q N 1.256 120.993 119.800 -0.104 0.000 2.307 27 Q HA 0.727 5.067 4.340 0.001 0.000 0.262 27 Q C -1.238 174.687 176.000 -0.124 0.000 0.961 27 Q CA -0.254 55.496 55.803 -0.088 0.000 0.882 27 Q CB 1.988 30.715 28.738 -0.018 0.000 1.264 27 Q HN 0.674 nan 8.270 nan 0.000 0.446 28 L N 1.888 123.006 121.223 -0.174 0.000 2.287 28 L HA 0.829 5.169 4.340 0.001 0.000 0.287 28 L C -1.057 175.746 176.870 -0.111 0.000 1.022 28 L CA -0.380 54.343 54.840 -0.195 0.000 0.814 28 L CB 1.089 42.953 42.059 -0.324 0.000 1.217 28 L HN 0.664 nan 8.230 nan 0.000 0.420 29 A N 3.477 126.260 122.820 -0.061 0.000 2.292 29 A HA 0.798 5.118 4.320 0.001 0.000 0.319 29 A C -0.009 177.575 177.584 -0.000 0.000 1.206 29 A CA 0.100 52.127 52.037 -0.016 0.000 0.835 29 A CB 0.594 19.607 19.000 0.022 0.000 1.164 29 A HN 0.806 nan 8.150 nan 0.000 0.505 30 T N -1.437 113.122 114.554 0.009 0.000 2.858 30 T HA 0.733 5.084 4.350 0.001 0.000 0.285 30 T C -0.637 174.091 174.700 0.047 0.000 1.052 30 T CA -0.724 61.396 62.100 0.033 0.000 1.009 30 T CB 1.169 70.042 68.868 0.008 0.000 1.241 30 T HN 0.616 nan 8.240 nan 0.000 0.542 31 V N 1.467 121.417 119.914 0.059 0.000 2.555 31 V HA 0.416 4.536 4.120 0.001 0.000 0.302 31 V C 0.016 176.133 176.094 0.038 0.000 1.038 31 V CA -0.931 61.399 62.300 0.049 0.000 0.887 31 V CB 1.500 33.356 31.823 0.056 0.000 0.991 31 V HN 0.915 nan 8.190 nan 0.000 0.434 32 Q N 4.509 124.326 119.800 0.028 0.000 2.368 32 Q HA 0.235 4.575 4.340 0.001 0.000 0.237 32 Q C -1.581 174.433 176.000 0.025 0.000 0.987 32 Q CA -1.550 54.268 55.803 0.024 0.000 0.896 32 Q CB 0.676 29.426 28.738 0.020 0.000 1.241 32 Q HN 0.426 nan 8.270 nan 0.000 0.485 33 P HA -0.203 nan 4.420 nan 0.000 0.217 33 P C 0.444 177.755 177.300 0.017 0.000 1.148 33 P CA 1.441 64.554 63.100 0.021 0.000 0.828 33 P CB 0.055 31.767 31.700 0.020 0.000 0.783 34 N N -1.316 117.394 118.700 0.016 0.000 2.521 34 N HA 0.037 4.777 4.740 0.001 0.000 0.188 34 N C 1.257 176.774 175.510 0.012 0.000 1.146 34 N CA 1.027 54.085 53.050 0.013 0.000 0.893 34 N CB -0.990 37.504 38.487 0.011 0.000 0.975 34 N HN 0.225 nan 8.380 nan 0.000 0.451 35 G N -0.510 108.299 108.800 0.014 0.000 2.194 35 G HA2 -0.294 3.666 3.960 0.001 0.000 0.236 35 G HA3 -0.294 3.666 3.960 0.001 0.000 0.236 35 G C 0.014 174.923 174.900 0.015 0.000 0.987 35 G CA -0.024 45.084 45.100 0.014 0.000 0.635 35 G HN 0.488 nan 8.290 nan 0.000 0.520 36 R N 1.535 122.044 120.500 0.015 0.000 2.500 36 R HA 0.497 4.838 4.340 0.001 0.000 0.275 36 R C -2.129 174.183 176.300 0.019 0.000 1.051 36 R CA -1.424 54.685 56.100 0.015 0.000 1.088 36 R CB 1.005 31.313 30.300 0.012 0.000 1.063 36 R HN 0.188 nan 8.270 nan 0.000 0.511 37 P HA 0.200 nan 4.420 nan 0.000 0.276 37 P C -1.389 175.921 177.300 0.015 0.000 1.252 37 P CA -0.330 62.783 63.100 0.023 0.000 0.802 37 P CB 1.226 32.940 31.700 0.024 0.000 1.035 38 A N 1.223 124.051 122.820 0.013 0.000 2.475 38 A HA 0.680 5.001 4.320 0.001 0.000 0.301 38 A C -1.096 176.484 177.584 -0.007 0.000 1.059 38 A CA -0.461 51.577 52.037 0.002 0.000 0.710 38 A CB 1.258 20.258 19.000 -0.000 0.000 1.288 38 A HN 0.566 nan 8.150 nan 0.000 0.408 39 N N 0.601 119.292 118.700 -0.015 0.000 2.455 39 N HA 0.563 5.303 4.740 0.001 0.000 0.285 39 N C -1.188 174.300 175.510 -0.037 0.000 1.080 39 N CA -0.438 52.597 53.050 -0.025 0.000 0.932 39 N CB 1.736 40.216 38.487 -0.011 0.000 1.610 39 N HN 0.919 nan 8.380 nan 0.000 0.493 40 R N 0.997 121.460 120.500 -0.061 0.000 2.710 40 R HA 0.527 4.868 4.340 0.001 0.000 0.270 40 R C -1.390 174.853 176.300 -0.096 0.000 1.021 40 R CA -0.444 55.614 56.100 -0.069 0.000 0.889 40 R CB -0.132 30.127 30.300 -0.069 0.000 1.243 40 R HN 0.371 nan 8.270 nan 0.000 0.464 41 T N 2.563 117.062 114.554 -0.092 0.000 2.869 41 T HA 0.515 4.866 4.350 0.001 0.000 0.295 41 T C 0.211 174.823 174.700 -0.145 0.000 0.987 41 T CA -0.270 61.764 62.100 -0.110 0.000 1.109 41 T CB 0.390 69.198 68.868 -0.099 0.000 0.932 41 T HN 0.334 nan 8.240 nan 0.000 0.518 42 L N 1.806 122.936 121.223 -0.154 0.000 2.327 42 L HA 0.631 4.971 4.340 0.001 0.000 0.258 42 L C -0.523 176.343 176.870 -0.005 0.000 1.024 42 L CA -1.494 53.278 54.840 -0.114 0.000 0.825 42 L CB 1.874 43.814 42.059 -0.198 0.000 1.386 42 L HN 0.280 nan 8.230 nan 0.000 0.417 43 V N 1.414 121.376 119.914 0.079 0.000 2.461 43 V HA 0.137 4.257 4.120 0.001 0.000 0.275 43 V C -0.178 176.071 176.094 0.257 0.000 1.047 43 V CA -0.261 62.158 62.300 0.199 0.000 0.955 43 V CB 0.920 32.829 31.823 0.144 0.000 0.988 43 V HN 0.428 nan 8.190 nan 0.000 0.471 44 F N 6.185 126.144 119.950 0.014 0.000 2.543 44 F HA 0.294 4.821 4.527 0.001 0.000 0.375 44 F C 1.057 176.738 175.800 -0.199 0.000 1.075 44 F CA -0.113 57.739 58.000 -0.247 0.000 1.225 44 F CB 0.307 39.088 39.000 -0.366 0.000 1.099 44 F HN 0.434 nan 8.300 nan 0.000 0.561 45 R N 4.552 124.466 120.500 -0.976 0.000 2.767 45 R HA 0.378 4.718 4.340 0.001 0.000 0.377 45 R C 0.177 175.907 176.300 -0.951 0.000 1.151 45 R CA 0.019 55.678 56.100 -0.735 0.000 1.046 45 R CB 0.196 30.276 30.300 -0.367 0.000 1.404 45 R HN 1.041 nan 8.270 nan 0.000 0.580 46 G N 0.543 108.255 108.800 -1.813 0.000 2.756 46 G HA2 -0.269 3.691 3.960 0.001 0.000 0.678 46 G HA3 -0.269 3.691 3.960 0.001 0.000 0.678 46 G C -0.578 173.863 174.900 -0.766 0.000 1.349 46 G CA -0.968 43.485 45.100 -1.077 0.000 0.847 46 G HN 0.134 nan 8.290 nan 0.000 0.548 47 F N -0.457 119.443 119.950 -0.084 0.000 2.389 47 F HA 0.558 5.086 4.527 0.001 0.000 0.337 47 F C 1.014 176.780 175.800 -0.056 0.000 1.112 47 F CA -0.462 57.541 58.000 0.005 0.000 1.192 47 F CB 1.269 40.322 39.000 0.087 0.000 1.185 47 F HN 0.534 nan 8.300 nan 0.000 0.552 48 L N 2.062 123.366 121.223 0.135 0.000 2.410 48 L HA 0.174 4.515 4.340 0.001 0.000 0.273 48 L C 0.188 177.110 176.870 0.086 0.000 1.152 48 L CA 0.160 55.039 54.840 0.064 0.000 0.855 48 L CB 0.524 42.610 42.059 0.045 0.000 1.129 48 L HN 0.502 nan 8.230 nan 0.000 0.463 49 E N 2.941 123.168 120.200 0.046 0.000 2.452 49 E HA -0.015 4.335 4.350 0.001 0.000 0.261 49 E C 0.431 177.045 176.600 0.023 0.000 0.987 49 E CA 0.773 57.192 56.400 0.031 0.000 0.926 49 E CB 0.313 30.021 29.700 0.014 0.000 0.934 49 E HN 0.878 nan 8.360 nan 0.000 0.452 50 D N -0.702 119.701 120.400 0.005 0.000 3.012 50 D HA -0.174 4.466 4.640 0.001 0.000 0.222 50 D C 0.086 176.388 176.300 0.004 0.000 1.167 50 D CA 1.861 55.858 54.000 -0.006 0.000 0.854 50 D CB -1.017 39.781 40.800 -0.003 0.000 1.107 50 D HN 0.649 nan 8.370 nan 0.000 0.421 51 T N -4.824 109.744 114.554 0.023 0.000 2.812 51 T HA 0.497 4.847 4.350 0.001 0.000 0.294 51 T C 0.328 175.060 174.700 0.053 0.000 1.159 51 T CA -0.919 61.210 62.100 0.049 0.000 1.008 51 T CB 1.507 70.428 68.868 0.088 0.000 1.289 51 T HN -0.132 nan 8.240 nan 0.000 0.514 52 N N 0.597 119.358 118.700 0.102 0.000 2.251 52 N HA 0.112 4.853 4.740 0.001 0.000 0.217 52 N C -0.251 175.553 175.510 0.490 0.000 1.124 52 N CA -0.093 53.056 53.050 0.164 0.000 0.843 52 N CB 0.501 39.023 38.487 0.059 0.000 1.024 52 N HN 0.574 nan 8.380 nan 0.000 0.501 53 Q N 0.765 120.794 119.800 0.382 0.000 2.288 53 Q HA 0.274 4.615 4.340 0.001 0.000 0.254 53 Q C -0.447 175.714 176.000 0.268 0.000 0.932 53 Q CA -0.389 55.596 55.803 0.304 0.000 0.902 53 Q CB 1.575 30.407 28.738 0.155 0.000 1.203 53 Q HN 0.030 nan 8.270 nan 0.000 0.415 54 L N 2.656 123.943 121.223 0.106 0.000 2.334 54 L HA 0.338 4.679 4.340 0.001 0.000 0.277 54 L C 0.325 176.957 176.870 -0.396 0.000 1.075 54 L CA 0.150 54.847 54.840 -0.240 0.000 0.804 54 L CB 0.650 42.612 42.059 -0.160 0.000 1.174 54 L HN 0.342 nan 8.230 nan 0.000 0.438 55 R N 2.710 122.800 120.500 -0.683 0.000 2.407 55 R HA 0.715 5.055 4.340 0.001 0.000 0.303 55 R C -1.257 174.434 176.300 -1.016 0.000 0.981 55 R CA -0.430 55.308 56.100 -0.604 0.000 0.905 55 R CB 1.124 31.179 30.300 -0.407 0.000 1.099 55 R HN 0.337 nan 8.270 nan 0.000 0.459 56 F N 1.906 121.780 119.950 -0.128 0.000 2.664 56 F HA 0.554 5.081 4.527 0.000 0.000 0.317 56 F C 0.155 175.902 175.800 -0.088 0.000 1.108 56 F CA -1.274 56.662 58.000 -0.105 0.000 0.957 56 F CB 1.325 40.266 39.000 -0.098 0.000 1.365 56 F HN 0.337 nan 8.300 nan 0.000 0.475 57 I N -1.063 119.603 120.570 0.160 0.000 2.740 57 I HA 0.921 5.091 4.170 0.001 0.000 0.303 57 I C -0.882 175.303 176.117 0.114 0.000 1.044 57 I CA -0.409 60.937 61.300 0.077 0.000 1.064 57 I CB 2.336 40.494 38.000 0.264 0.000 1.249 57 I HN 0.589 nan 8.210 nan 0.000 0.433 58 T N 1.494 116.090 114.554 0.070 0.000 2.802 58 T HA 0.202 4.553 4.350 0.001 0.000 0.311 58 T C -1.930 172.898 174.700 0.213 0.000 1.405 58 T CA -0.486 61.678 62.100 0.107 0.000 1.016 58 T CB 1.893 70.763 68.868 0.003 0.000 1.352 58 T HN 0.848 nan 8.240 nan 0.000 0.498 59 D N 0.968 121.468 120.400 0.166 0.000 2.210 59 D HA 0.242 4.883 4.640 0.001 0.000 0.249 59 D C 1.610 177.939 176.300 0.048 0.000 1.078 59 D CA 0.058 54.171 54.000 0.188 0.000 0.875 59 D CB 2.004 42.811 40.800 0.012 0.000 1.175 59 D HN 0.712 nan 8.370 nan 0.000 0.440 60 T N 1.659 116.235 114.554 0.036 0.000 2.929 60 T HA -0.136 4.214 4.350 0.001 0.000 0.271 60 T C 1.548 176.230 174.700 -0.030 0.000 1.085 60 T CA 0.880 62.977 62.100 -0.005 0.000 1.125 60 T CB -0.012 68.854 68.868 -0.003 0.000 0.874 60 T HN 0.402 nan 8.240 nan 0.000 0.494 61 R N 1.851 122.288 120.500 -0.105 0.000 2.275 61 R HA 0.163 4.503 4.340 0.001 0.000 0.199 61 R C 1.237 177.462 176.300 -0.126 0.000 0.989 61 R CA 0.423 56.376 56.100 -0.244 0.000 1.016 61 R CB -0.058 29.801 30.300 -0.735 0.000 0.918 61 R HN 0.603 nan 8.270 nan 0.000 0.473 62 S N -0.175 115.486 115.700 -0.065 0.000 2.603 62 S HA 0.282 4.752 4.470 0.001 0.000 0.268 62 S C 1.351 175.962 174.600 0.018 0.000 1.317 62 S CA -0.266 57.924 58.200 -0.017 0.000 1.012 62 S CB 1.795 64.980 63.200 -0.026 0.000 0.926 62 S HN 0.176 nan 8.310 nan 0.000 0.539 63 A N 2.369 125.207 122.820 0.031 0.000 1.940 63 A HA -0.157 4.163 4.320 0.001 0.000 0.219 63 A C 2.178 179.772 177.584 0.017 0.000 1.176 63 A CA 1.785 53.843 52.037 0.034 0.000 0.631 63 A CB -0.965 18.055 19.000 0.032 0.000 0.814 63 A HN 1.028 nan 8.150 nan 0.000 0.446 64 K N -0.337 120.063 120.400 -0.000 0.000 2.211 64 K HA 0.077 4.398 4.320 0.001 0.000 0.203 64 K C 1.957 178.553 176.600 -0.006 0.000 1.050 64 K CA 1.250 57.529 56.287 -0.012 0.000 0.945 64 K CB -0.499 31.979 32.500 -0.037 0.000 0.732 64 K HN 0.250 nan 8.250 nan 0.000 0.451 65 A N 2.056 124.875 122.820 -0.002 0.000 1.883 65 A HA -0.252 4.068 4.320 0.001 0.000 0.217 65 A C 1.918 179.511 177.584 0.015 0.000 1.186 65 A CA 2.119 54.157 52.037 0.002 0.000 0.624 65 A CB -0.862 18.139 19.000 0.002 0.000 0.822 65 A HN 0.578 nan 8.150 nan 0.000 0.444 66 D N -1.163 119.251 120.400 0.024 0.000 2.183 66 D HA -0.118 4.523 4.640 0.001 0.000 0.203 66 D C 2.141 178.458 176.300 0.028 0.000 0.969 66 D CA 1.328 55.346 54.000 0.029 0.000 0.842 66 D CB -0.133 40.689 40.800 0.036 0.000 0.957 66 D HN 0.606 nan 8.370 nan 0.000 0.484 67 Q N -0.242 119.572 119.800 0.024 0.000 2.084 67 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 67 Q C 2.342 178.360 176.000 0.031 0.000 0.978 67 Q CA 1.140 56.958 55.803 0.026 0.000 0.844 67 Q CB -0.030 28.719 28.738 0.019 0.000 0.898 67 Q HN 0.431 nan 8.270 nan 0.000 0.426 68 I N 0.160 120.744 120.570 0.023 0.000 2.252 68 I HA -0.302 3.868 4.170 0.001 0.000 0.245 68 I C 2.523 178.666 176.117 0.043 0.000 1.102 68 I CA 0.962 62.279 61.300 0.028 0.000 1.385 68 I CB -0.259 37.744 38.000 0.006 0.000 1.064 68 I HN 0.119 nan 8.210 nan 0.000 0.414 69 Q N -0.044 119.780 119.800 0.040 0.000 2.135 69 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 69 Q C 2.127 178.156 176.000 0.049 0.000 0.981 69 Q CA 1.523 57.355 55.803 0.047 0.000 0.856 69 Q CB -0.557 28.204 28.738 0.039 0.000 0.902 69 Q HN 0.679 nan 8.270 nan 0.000 0.425 70 Q N -0.644 119.182 119.800 0.045 0.000 2.212 70 Q HA 0.007 4.347 4.340 0.001 0.000 0.199 70 Q C 0.855 176.889 176.000 0.056 0.000 0.950 70 Q CA 0.851 56.681 55.803 0.044 0.000 0.863 70 Q CB 0.362 29.121 28.738 0.036 0.000 0.944 70 Q HN 0.303 nan 8.270 nan 0.000 0.465 71 Q N 0.477 120.318 119.800 0.068 0.000 2.878 71 Q HA 0.169 4.510 4.340 0.001 0.000 0.232 71 Q C -2.580 173.492 176.000 0.120 0.000 0.893 71 Q CA -1.820 54.040 55.803 0.095 0.000 0.742 71 Q CB 1.558 30.349 28.738 0.089 0.000 1.354 71 Q HN -0.137 nan 8.270 nan 0.000 0.466 72 P HA 0.136 nan 4.420 nan 0.000 0.220 72 P C -1.017 176.392 177.300 0.182 0.000 1.793 72 P CA 0.044 63.216 63.100 0.120 0.000 0.917 72 P CB -0.350 31.413 31.700 0.105 0.000 1.755 73 W N 1.915 123.231 121.300 0.027 0.000 2.471 73 W HA 0.640 5.300 4.660 0.001 0.000 0.318 73 W C -1.549 174.984 176.519 0.023 0.000 1.034 73 W CA -0.519 56.845 57.345 0.033 0.000 1.224 73 W CB 2.352 31.834 29.460 0.037 0.000 1.335 73 W HN -0.036 nan 8.180 nan 0.000 0.452 74 A N 3.937 126.603 122.820 -0.258 0.000 2.479 74 A HA 0.666 4.986 4.320 0.001 0.000 0.296 74 A C -1.558 175.942 177.584 -0.141 0.000 1.121 74 A CA -0.704 51.277 52.037 -0.093 0.000 0.743 74 A CB 2.323 21.251 19.000 -0.119 0.000 1.323 74 A HN 0.616 nan 8.150 nan 0.000 0.415 75 E N 0.876 121.074 120.200 -0.004 0.000 2.241 75 E HA 0.551 4.902 4.350 0.001 0.000 0.263 75 E C -1.448 175.151 176.600 -0.001 0.000 0.882 75 E CA -0.413 56.002 56.400 0.025 0.000 0.769 75 E CB 1.167 30.945 29.700 0.130 0.000 1.185 75 E HN 0.585 nan 8.360 nan 0.000 0.415 76 I N 3.250 123.813 120.570 -0.011 0.000 2.519 76 I HA 0.197 4.367 4.170 0.001 0.000 0.287 76 I C -0.198 175.969 176.117 0.085 0.000 1.047 76 I CA -0.477 60.818 61.300 -0.009 0.000 1.381 76 I CB 1.130 39.124 38.000 -0.009 0.000 1.417 76 I HN 0.548 nan 8.210 nan 0.000 0.540 77 C N 7.809 127.166 119.300 0.096 0.000 2.369 77 C HA 0.562 5.022 4.460 0.001 0.000 0.322 77 C C -1.188 173.955 174.990 0.255 0.000 1.258 77 C CA -0.405 58.726 59.018 0.189 0.000 1.487 77 C CB 0.639 28.466 27.740 0.145 0.000 2.165 77 C HN 0.811 nan 8.230 nan 0.000 0.483 78 W N 7.189 128.577 121.300 0.147 0.000 2.587 78 W HA 0.447 5.107 4.660 0.001 0.000 0.324 78 W C -1.816 174.802 176.519 0.164 0.000 1.008 78 W CA -1.092 56.298 57.345 0.076 0.000 1.265 78 W CB 0.832 30.313 29.460 0.034 0.000 1.328 78 W HN 0.728 nan 8.180 nan 0.000 0.432 79 Y N 5.988 126.451 120.300 0.272 0.000 2.341 79 Y HA 0.553 5.103 4.550 0.001 0.000 0.337 79 Y C -1.477 174.403 175.900 -0.034 0.000 1.014 79 Y CA -1.419 56.779 58.100 0.163 0.000 1.111 79 Y CB 0.791 39.342 38.460 0.152 0.000 1.194 79 Y HN 0.179 nan 8.280 nan 0.000 0.462 80 F N 8.609 128.154 119.950 -0.674 0.000 2.308 80 F HA 0.383 4.911 4.527 0.001 0.000 0.370 80 F C -1.795 173.554 175.800 -0.752 0.000 1.100 80 F CA -2.174 55.511 58.000 -0.526 0.000 1.108 80 F CB 1.405 40.192 39.000 -0.356 0.000 1.293 80 F HN 0.471 nan 8.300 nan 0.000 0.478 81 P HA -0.067 nan 4.420 nan 0.000 0.222 81 P C 1.180 178.463 177.300 -0.027 0.000 1.153 81 P CA 1.025 64.043 63.100 -0.137 0.000 0.798 81 P CB 0.367 32.175 31.700 0.180 0.000 0.796 82 N N -1.243 117.433 118.700 -0.039 0.000 2.300 82 N HA -0.051 4.689 4.740 0.001 0.000 0.179 82 N C 1.372 176.856 175.510 -0.043 0.000 1.016 82 N CA 1.581 54.612 53.050 -0.030 0.000 0.876 82 N CB -0.608 37.843 38.487 -0.060 0.000 0.979 82 N HN 0.209 nan 8.380 nan 0.000 0.432 83 T N -2.763 111.749 114.554 -0.069 0.000 3.054 83 T HA 0.278 4.628 4.350 0.001 0.000 0.255 83 T C 0.307 174.986 174.700 -0.034 0.000 1.035 83 T CA -0.366 61.691 62.100 -0.072 0.000 0.941 83 T CB 0.265 69.051 68.868 -0.136 0.000 1.026 83 T HN 0.077 nan 8.240 nan 0.000 0.533 84 R N 1.924 122.400 120.500 -0.040 0.000 3.267 84 R HA -0.140 4.200 4.340 0.001 0.000 0.254 84 R C -0.509 175.866 176.300 0.125 0.000 0.993 84 R CA 0.976 57.136 56.100 0.100 0.000 0.670 84 R CB -2.078 28.314 30.300 0.152 0.000 1.125 84 R HN 0.901 nan 8.270 nan 0.000 0.434 85 E N 0.130 120.355 120.200 0.041 0.000 2.343 85 E HA 0.477 4.828 4.350 0.001 0.000 0.270 85 E C -0.950 175.803 176.600 0.255 0.000 0.895 85 E CA -1.141 55.327 56.400 0.112 0.000 0.767 85 E CB 2.245 31.982 29.700 0.061 0.000 1.248 85 E HN 0.230 nan 8.360 nan 0.000 0.440 86 Q N 2.384 122.326 119.800 0.236 0.000 2.356 86 Q HA 0.425 4.765 4.340 0.001 0.000 0.270 86 Q C -1.918 174.186 176.000 0.173 0.000 1.058 86 Q CA -0.785 55.229 55.803 0.351 0.000 0.802 86 Q CB 1.338 30.276 28.738 0.333 0.000 1.303 86 Q HN 0.546 nan 8.270 nan 0.000 0.444 87 F N 2.152 122.301 119.950 0.332 0.000 2.467 87 F HA 0.564 5.091 4.527 0.001 0.000 0.336 87 F C 0.312 176.252 175.800 0.233 0.000 1.123 87 F CA -0.588 57.559 58.000 0.245 0.000 0.964 87 F CB 1.655 40.734 39.000 0.131 0.000 1.136 87 F HN 0.442 nan 8.300 nan 0.000 0.447 91 G N 0.809 108.965 108.800 -1.073 0.000 2.321 91 G HA2 0.561 4.521 3.960 0.001 0.000 0.296 91 G HA3 0.561 4.521 3.960 0.001 0.000 0.296 91 G C -1.945 172.253 174.900 -1.170 0.000 1.287 91 G CA -0.045 44.263 45.100 -1.321 0.000 0.846 91 G HN 1.202 nan 8.290 nan 0.000 0.508 92 D N 0.441 120.501 120.400 -0.566 0.000 2.308 92 D HA 0.376 5.016 4.640 0.001 0.000 0.251 92 D C 0.160 176.383 176.300 -0.128 0.000 1.127 92 D CA -0.125 53.755 54.000 -0.200 0.000 0.876 92 D CB 1.927 42.728 40.800 0.001 0.000 1.176 92 D HN 0.350 nan 8.370 nan 0.000 0.446 93 L N 1.310 122.488 121.223 -0.075 0.000 2.357 93 L HA 0.316 4.656 4.340 0.001 0.000 0.273 93 L C 0.483 177.335 176.870 -0.030 0.000 1.080 93 L CA -0.393 54.420 54.840 -0.045 0.000 0.803 93 L CB 1.433 43.467 42.059 -0.041 0.000 1.174 93 L HN 0.360 nan 8.230 nan 0.000 0.443 94 T N 3.437 117.953 114.554 -0.064 0.000 2.812 94 T HA 0.459 4.809 4.350 0.001 0.000 0.282 94 T C -0.769 173.842 174.700 -0.148 0.000 0.990 94 T CA -0.373 61.634 62.100 -0.154 0.000 0.960 94 T CB 1.619 70.329 68.868 -0.263 0.000 0.948 94 T HN 0.180 nan 8.240 nan 0.000 0.438 95 L N 4.885 126.043 121.223 -0.109 0.000 2.276 95 L HA 0.623 4.963 4.340 0.001 0.000 0.286 95 L C -1.309 175.541 176.870 -0.034 0.000 1.024 95 L CA -0.594 54.210 54.840 -0.061 0.000 0.826 95 L CB 0.409 42.463 42.059 -0.007 0.000 1.211 95 L HN 0.556 nan 8.230 nan 0.000 0.422 96 I N 4.829 125.349 120.570 -0.083 0.000 2.330 96 I HA 0.443 4.613 4.170 0.001 0.000 0.286 96 I C 0.550 176.627 176.117 -0.068 0.000 1.025 96 I CA 0.227 61.509 61.300 -0.030 0.000 1.197 96 I CB 1.125 39.087 38.000 -0.064 0.000 1.358 96 I HN 0.713 nan 8.210 nan 0.000 0.467 97 S N 2.936 118.624 115.700 -0.021 0.000 2.694 97 S HA 0.428 4.899 4.470 0.001 0.000 0.286 97 S C 1.034 175.611 174.600 -0.037 0.000 1.080 97 S CA 0.159 58.325 58.200 -0.056 0.000 0.953 97 S CB 0.805 63.985 63.200 -0.033 0.000 1.313 97 S HN 0.514 nan 8.310 nan 0.000 0.555 98 S N 0.211 115.886 115.700 -0.041 0.000 2.593 98 S HA 0.112 4.582 4.470 0.001 0.000 0.217 98 S C 0.320 174.905 174.600 -0.025 0.000 0.966 98 S CA 0.142 58.318 58.200 -0.040 0.000 0.914 98 S CB -1.097 62.069 63.200 -0.056 0.000 0.776 98 S HN 0.827 nan 8.310 nan 0.000 0.523 99 D N 2.382 122.773 120.400 -0.016 0.000 2.384 99 D HA 0.080 4.720 4.640 0.001 0.000 0.244 99 D C 0.257 176.544 176.300 -0.020 0.000 1.251 99 D CA -0.284 53.706 54.000 -0.016 0.000 0.961 99 D CB 0.309 41.101 40.800 -0.014 0.000 1.116 99 D HN 0.217 nan 8.370 nan 0.000 0.484 100 D N -1.546 118.834 120.400 -0.034 0.000 2.358 100 D HA 0.033 4.674 4.640 0.001 0.000 0.224 100 D C 0.792 177.042 176.300 -0.083 0.000 1.123 100 D CA -0.272 53.703 54.000 -0.042 0.000 0.833 100 D CB -0.118 40.661 40.800 -0.035 0.000 0.946 100 D HN 0.172 nan 8.370 nan 0.000 0.505 101 S N -0.255 115.364 115.700 -0.135 0.000 2.423 101 S HA -0.080 4.390 4.470 0.001 0.000 0.231 101 S C 0.425 174.682 174.600 -0.573 0.000 1.014 101 S CA 0.542 58.534 58.200 -0.348 0.000 0.965 101 S CB -0.211 62.749 63.200 -0.400 0.000 0.785 101 S HN 0.510 nan 8.310 nan 0.000 0.495 102 H N 0.471 119.538 119.070 -0.006 0.000 2.712 102 H HA 0.297 4.854 4.556 0.001 0.000 0.226 102 H C 0.350 175.676 175.328 -0.004 0.000 1.422 102 H CA -0.461 55.585 56.048 -0.003 0.000 1.270 102 H CB 0.270 30.030 29.762 -0.004 0.000 1.891 102 H HN 0.158 nan 8.280 nan 0.000 0.518 103 Q N 0.808 120.645 119.800 0.061 0.000 2.124 103 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 103 Q C 1.527 177.554 176.000 0.044 0.000 0.977 103 Q CA 1.378 57.203 55.803 0.038 0.000 0.850 103 Q CB 0.092 28.837 28.738 0.012 0.000 0.901 103 Q HN 0.692 nan 8.270 nan 0.000 0.429 104 D N -0.364 120.069 120.400 0.055 0.000 2.263 104 D HA -0.168 4.473 4.640 0.001 0.000 0.208 104 D C 1.401 177.728 176.300 0.045 0.000 0.971 104 D CA 0.709 54.737 54.000 0.047 0.000 0.867 104 D CB -0.323 40.507 40.800 0.050 0.000 0.929 104 D HN 0.281 nan 8.370 nan 0.000 0.492 105 L N -0.168 121.090 121.223 0.058 0.000 2.667 105 L HA 0.109 4.449 4.340 0.001 0.000 0.232 105 L C 2.135 179.024 176.870 0.032 0.000 1.138 105 L CA -0.240 54.622 54.840 0.035 0.000 0.921 105 L CB 0.196 42.263 42.059 0.012 0.000 1.180 105 L HN -0.198 nan 8.230 nan 0.000 0.487 106 Q N 0.486 120.307 119.800 0.035 0.000 2.096 106 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 106 Q C -0.374 175.642 176.000 0.026 0.000 0.982 106 Q CA 1.655 57.473 55.803 0.026 0.000 0.850 106 Q CB -1.312 27.435 28.738 0.015 0.000 0.901 106 Q HN 0.386 nan 8.270 nan 0.000 0.422 107 P HA -0.130 nan 4.420 nan 0.000 0.216 107 P C 1.014 178.333 177.300 0.032 0.000 1.150 107 P CA 1.998 65.113 63.100 0.024 0.000 0.837 107 P CB -0.173 31.538 31.700 0.018 0.000 0.786 108 A N -0.157 122.681 122.820 0.030 0.000 1.902 108 A HA -0.215 4.106 4.320 0.001 0.000 0.217 108 A C 2.421 180.042 177.584 0.061 0.000 1.181 108 A CA 1.660 53.716 52.037 0.032 0.000 0.623 108 A CB -1.166 17.843 19.000 0.014 0.000 0.818 108 A HN 0.045 nan 8.150 nan 0.000 0.443 109 R N -0.238 120.304 120.500 0.070 0.000 2.081 109 R HA -0.093 4.247 4.340 0.001 0.000 0.235 109 R C 1.905 178.340 176.300 0.224 0.000 1.131 109 R CA 1.833 58.020 56.100 0.145 0.000 0.960 109 R CB -0.418 29.934 30.300 0.086 0.000 0.856 109 R HN 0.528 nan 8.270 nan 0.000 0.436 110 I N 1.440 122.080 120.570 0.118 0.000 2.226 110 I HA -0.157 4.013 4.170 0.001 0.000 0.245 110 I C 1.582 177.771 176.117 0.121 0.000 1.100 110 I CA 0.722 62.078 61.300 0.095 0.000 1.374 110 I CB -0.494 37.529 38.000 0.038 0.000 1.057 110 I HN 0.258 nan 8.210 nan 0.000 0.413 114 Q N 1.246 120.999 119.800 -0.080 0.000 2.224 114 Q HA -0.158 4.182 4.340 0.001 0.000 0.203 114 Q C 1.429 177.323 176.000 -0.177 0.000 0.970 114 Q CA 1.902 57.620 55.803 -0.142 0.000 0.865 114 Q CB -0.115 28.616 28.738 -0.012 0.000 0.922 114 Q HN 0.391 nan 8.270 nan 0.000 0.445 115 E N 0.180 120.301 120.200 -0.132 0.000 2.358 115 E HA 0.002 4.352 4.350 0.001 0.000 0.195 115 E C 0.120 176.631 176.600 -0.148 0.000 1.010 115 E CA -0.089 56.243 56.400 -0.112 0.000 0.856 115 E CB 0.193 29.852 29.700 -0.068 0.000 0.795 115 E HN 0.259 nan 8.360 nan 0.000 0.504 116 L N 1.672 122.760 121.223 -0.225 0.000 2.482 116 L HA 0.016 4.356 4.340 0.001 0.000 0.273 116 L C 0.942 177.674 176.870 -0.230 0.000 1.228 116 L CA -0.414 54.285 54.840 -0.234 0.000 0.827 116 L CB 0.285 42.131 42.059 -0.355 0.000 1.099 116 L HN 0.092 nan 8.230 nan 0.000 0.494 117 S N -0.485 115.115 115.700 -0.166 0.000 2.600 117 S HA 0.042 4.513 4.470 0.001 0.000 0.265 117 S C 0.625 175.107 174.600 -0.197 0.000 1.325 117 S CA -0.755 57.356 58.200 -0.148 0.000 1.002 117 S CB 1.008 64.156 63.200 -0.086 0.000 0.921 117 S HN 0.581 nan 8.310 nan 0.000 0.554 118 D N 1.451 121.759 120.400 -0.154 0.000 2.123 118 D HA -0.110 4.531 4.640 0.001 0.000 0.196 118 D C 2.238 178.467 176.300 -0.118 0.000 0.992 118 D CA 1.869 55.782 54.000 -0.146 0.000 0.833 118 D CB -0.899 39.850 40.800 -0.085 0.000 0.954 118 D HN 0.723 nan 8.370 nan 0.000 0.455 119 A N 1.049 123.822 122.820 -0.078 0.000 1.908 119 A HA -0.104 4.217 4.320 0.001 0.000 0.218 119 A C 2.332 179.851 177.584 -0.108 0.000 1.181 119 A CA 2.441 54.446 52.037 -0.053 0.000 0.627 119 A CB -0.667 18.323 19.000 -0.016 0.000 0.818 119 A HN 0.261 nan 8.150 nan 0.000 0.445 120 A N -0.451 122.299 122.820 -0.116 0.000 1.898 120 A HA -0.108 4.212 4.320 0.001 0.000 0.216 120 A C 2.240 179.786 177.584 -0.063 0.000 1.181 120 A CA 1.360 53.337 52.037 -0.099 0.000 0.620 120 A CB -0.433 18.532 19.000 -0.057 0.000 0.819 120 A HN 0.533 nan 8.150 nan 0.000 0.442 121 R N -1.153 119.215 120.500 -0.221 0.000 2.096 121 R HA -0.093 4.247 4.340 0.001 0.000 0.235 121 R C 1.993 178.304 176.300 0.018 0.000 1.127 121 R CA 1.219 57.142 56.100 -0.294 0.000 0.968 121 R CB -0.535 29.293 30.300 -0.787 0.000 0.861 121 R HN 0.438 nan 8.270 nan 0.000 0.440 122 L N 1.774 122.951 121.223 -0.076 0.000 2.081 122 L HA -0.227 4.113 4.340 0.001 0.000 0.212 122 L C 1.974 178.692 176.870 -0.253 0.000 1.080 122 L CA 1.785 56.594 54.840 -0.052 0.000 0.754 122 L CB -0.536 41.517 42.059 -0.010 0.000 0.893 122 L HN 0.193 nan 8.230 nan 0.000 0.433 123 Q N -1.757 117.691 119.800 -0.587 0.000 2.226 123 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 123 Q C 1.995 177.475 176.000 -0.866 0.000 0.975 123 Q CA 1.411 56.382 55.803 -1.385 0.000 0.866 123 Q CB -0.229 27.666 28.738 -1.406 0.000 0.915 123 Q HN 0.485 nan 8.270 nan 0.000 0.440 124 F N -0.555 119.263 119.950 -0.221 0.000 2.604 124 F HA 0.013 4.540 4.527 0.000 0.000 0.298 124 F C 2.023 177.829 175.800 0.010 0.000 1.131 124 F CA 0.838 58.827 58.000 -0.020 0.000 1.457 124 F CB 0.019 39.126 39.000 0.179 0.000 1.095 124 F HN 0.063 nan 8.300 nan 0.000 0.574 125 G N -1.624 107.238 108.800 0.104 0.000 3.088 125 G HA2 -0.047 3.913 3.960 0.001 0.000 0.217 125 G HA3 -0.047 3.913 3.960 0.001 0.000 0.217 125 G C 0.129 175.148 174.900 0.198 0.000 1.159 125 G CA -0.340 44.845 45.100 0.143 0.000 0.760 125 G HN 0.025 nan 8.290 nan 0.000 0.550 126 W N 1.411 122.672 121.300 -0.065 0.000 2.126 126 W HA 0.372 5.032 4.660 0.000 0.000 0.346 126 W C -1.637 174.763 176.519 -0.200 0.000 1.279 126 W CA -2.898 54.334 57.345 -0.189 0.000 1.259 126 W CB -0.139 29.277 29.460 -0.073 0.000 1.133 126 W HN -0.063 nan 8.180 nan 0.000 0.592 127 P HA -0.087 nan 4.420 nan 0.000 0.271 127 P C -0.777 176.583 177.300 0.100 0.000 1.233 127 P CA -0.262 62.810 63.100 -0.047 0.000 0.789 127 P CB 0.332 31.928 31.700 -0.173 0.000 0.951 128 Y N 2.841 123.158 120.300 0.028 0.000 2.804 128 Y HA 0.006 4.557 4.550 0.000 0.000 0.338 128 Y C -1.429 174.512 175.900 0.069 0.000 1.252 128 Y CA -1.200 56.930 58.100 0.049 0.000 1.576 128 Y CB -0.672 37.808 38.460 0.033 0.000 1.223 128 Y HN 0.258 nan 8.280 nan 0.000 0.536 129 P HA 0.090 nan 4.420 nan 0.000 0.265 129 P C 0.728 178.168 177.300 0.232 0.000 1.193 129 P CA 1.230 64.422 63.100 0.152 0.000 0.765 129 P CB 0.909 32.633 31.700 0.041 0.000 0.823 130 G N 1.373 110.273 108.800 0.168 0.000 2.199 130 G HA2 -0.199 3.761 3.960 0.001 0.000 0.254 130 G HA3 -0.199 3.761 3.960 0.001 0.000 0.254 130 G C 0.303 175.271 174.900 0.113 0.000 0.982 130 G CA 0.004 45.183 45.100 0.131 0.000 0.632 130 G HN 0.546 nan 8.290 nan 0.000 0.529 131 K N 0.883 121.365 120.400 0.137 0.000 2.102 131 K HA 0.510 4.831 4.320 0.001 0.000 0.244 131 K C -2.082 174.558 176.600 0.066 0.000 1.021 131 K CA -1.919 54.413 56.287 0.075 0.000 0.913 131 K CB -0.294 32.242 32.500 0.060 0.000 1.062 131 K HN 0.058 nan 8.250 nan 0.000 0.485 132 P HA -0.002 nan 4.420 nan 0.000 0.261 132 P C -0.324 177.009 177.300 0.054 0.000 1.173 132 P CA -0.050 63.071 63.100 0.036 0.000 0.760 132 P CB 0.346 32.057 31.700 0.019 0.000 0.783 133 R N 4.595 125.126 120.500 0.052 0.000 2.458 133 R HA 0.048 4.388 4.340 0.001 0.000 0.303 133 R C -0.167 176.184 176.300 0.084 0.000 1.013 133 R CA 0.297 56.442 56.100 0.075 0.000 1.026 133 R CB -0.674 29.642 30.300 0.027 0.000 0.948 133 R HN 0.329 nan 8.270 nan 0.000 0.417 134 I N 5.986 126.641 120.570 0.142 0.000 2.598 134 I HA -0.050 4.121 4.170 0.001 0.000 0.284 134 I C 1.109 177.314 176.117 0.146 0.000 1.140 134 I CA 0.582 61.956 61.300 0.125 0.000 1.420 134 I CB 0.790 38.846 38.000 0.093 0.000 1.387 134 I HN 0.761 nan 8.210 nan 0.000 0.553 135 K N 3.621 124.064 120.400 0.073 0.000 2.361 135 K HA 0.008 4.328 4.320 0.001 0.000 0.196 135 K C -0.004 176.622 176.600 0.044 0.000 1.039 135 K CA 0.284 56.596 56.287 0.040 0.000 1.001 135 K CB 0.235 32.744 32.500 0.016 0.000 0.795 135 K HN 0.498 nan 8.250 nan 0.000 0.495 136 E N 0.518 120.757 120.200 0.064 0.000 2.229 136 E HA 0.125 4.475 4.350 0.001 0.000 0.283 136 E C 0.820 177.481 176.600 0.101 0.000 1.030 136 E CA 0.073 56.505 56.400 0.054 0.000 0.836 136 E CB 1.266 30.986 29.700 0.033 0.000 1.068 136 E HN 0.180 nan 8.360 nan 0.000 0.401 137 S N 2.796 118.537 115.700 0.069 0.000 2.419 137 S HA -0.124 4.346 4.470 0.001 0.000 0.233 137 S C 1.971 176.637 174.600 0.110 0.000 1.016 137 S CA 1.365 59.616 58.200 0.085 0.000 0.974 137 S CB -0.567 nan 63.200 nan 0.000 0.786 137 S HN 0.575 nan 8.310 nan 0.000 0.492 138 G N 1.081 109.918 108.800 0.062 0.000 2.469 138 G HA2 0.053 4.013 3.960 0.001 0.000 0.220 138 G HA3 0.053 4.013 3.960 0.001 0.000 0.220 138 G C 1.666 176.571 174.900 0.007 0.000 1.136 138 G CA 1.330 46.453 45.100 0.038 0.000 0.759 138 G HN 0.849 nan 8.290 nan 0.000 0.562 139 A N -0.152 122.641 122.820 -0.046 0.000 2.070 139 A HA 0.216 4.537 4.320 0.001 0.000 0.220 139 A C 1.761 179.070 177.584 -0.459 0.000 1.159 139 A CA 0.862 52.757 52.037 -0.238 0.000 0.656 139 A CB -0.365 18.430 19.000 -0.342 0.000 0.800 139 A HN 0.346 nan 8.150 nan 0.000 0.453 140 F N -0.320 119.531 119.950 -0.165 0.000 2.664 140 F HA 0.215 4.742 4.527 0.000 0.000 0.303 140 F C 0.722 176.502 175.800 -0.033 0.000 1.092 140 F CA 0.189 57.975 58.000 -0.357 0.000 1.305 140 F CB 0.432 39.041 39.000 -0.650 0.000 1.054 140 F HN 0.206 nan 8.300 nan 0.000 0.565 141 E N 1.367 121.651 120.200 0.139 0.000 3.846 141 E HA 0.162 4.512 4.350 0.001 0.000 0.216 141 E C -2.273 174.401 176.600 0.124 0.000 1.092 141 E CA -1.501 54.991 56.400 0.153 0.000 1.370 141 E CB 0.271 30.032 29.700 0.101 0.000 1.227 141 E HN 0.084 nan 8.360 nan 0.000 0.442 142 P HA 0.005 nan 4.420 nan 0.000 0.272 142 P C 0.211 177.570 177.300 0.099 0.000 1.240 142 P CA -0.235 62.931 63.100 0.110 0.000 0.791 142 P CB 1.197 32.975 31.700 0.131 0.000 0.978 143 S N 1.417 117.161 115.700 0.074 0.000 2.568 143 S HA 0.189 4.660 4.470 0.001 0.000 0.282 143 S C -1.951 172.689 174.600 0.068 0.000 1.338 143 S CA -1.040 57.197 58.200 0.061 0.000 1.045 143 S CB -0.628 62.601 63.200 0.049 0.000 0.873 143 S HN 0.326 nan 8.310 nan 0.000 0.516 144 P HA 0.207 nan 4.420 nan 0.000 0.268 144 P C -2.430 174.910 177.300 0.066 0.000 1.205 144 P CA -1.077 62.050 63.100 0.045 0.000 0.771 144 P CB -0.462 31.247 31.700 0.015 0.000 0.858 145 P HA 0.056 nan 4.420 nan 0.000 0.275 145 P C -0.140 177.252 177.300 0.153 0.000 1.266 145 P CA -0.163 63.032 63.100 0.159 0.000 0.793 145 P CB 0.426 32.307 31.700 0.302 0.000 1.074 146 D N 1.198 121.698 120.400 0.165 0.000 2.520 146 D HA -0.033 4.607 4.640 0.001 0.000 0.243 146 D C -1.302 175.159 176.300 0.269 0.000 1.160 146 D CA -1.111 52.980 54.000 0.152 0.000 0.877 146 D CB 0.475 41.338 40.800 0.105 0.000 1.150 146 D HN 0.180 nan 8.370 nan 0.000 0.494 147 P HA 0.008 nan 4.420 nan 0.000 0.249 147 P C 1.173 178.535 177.300 0.103 0.000 1.229 147 P CA 0.056 63.164 63.100 0.013 0.000 0.788 147 P CB 0.614 32.268 31.700 -0.077 0.000 1.072 148 I N -0.139 120.544 120.570 0.188 0.000 3.172 148 I HA 0.142 4.313 4.170 0.001 0.000 0.278 148 I C 0.858 177.086 176.117 0.185 0.000 1.174 148 I CA 0.638 62.030 61.300 0.152 0.000 1.445 148 I CB -0.588 37.451 38.000 0.066 0.000 1.175 148 I HN -0.017 nan 8.210 nan 0.000 0.447 149 E N 3.437 123.706 120.200 0.114 0.000 2.155 149 E HA 0.293 4.643 4.350 0.001 0.000 0.264 149 E C -2.348 173.916 176.600 -0.560 0.000 0.886 149 E CA -2.034 54.283 56.400 -0.138 0.000 0.752 149 E CB 1.747 31.394 29.700 -0.088 0.000 1.133 149 E HN 0.036 nan 8.360 nan 0.000 0.414 150 P HA -0.041 nan 4.420 nan 0.000 0.269 150 P C 0.192 176.860 177.300 -1.054 0.000 1.209 150 P CA -0.241 61.733 63.100 -1.875 0.000 0.776 150 P CB 0.659 31.691 31.700 -1.114 0.000 0.876 151 V N 0.178 119.408 119.914 -1.141 0.000 3.003 151 V HA 0.216 4.336 4.120 0.001 0.000 0.305 151 V C -1.662 174.262 176.094 -0.284 0.000 1.078 151 V CA -1.560 60.461 62.300 -0.465 0.000 1.083 151 V CB -0.113 31.568 31.823 -0.237 0.000 1.039 151 V HN 0.327 nan 8.190 nan 0.000 0.481 152 P HA -0.072 nan 4.420 nan 0.000 0.222 152 P C 0.926 178.199 177.300 -0.045 0.000 1.147 152 P CA 1.367 64.415 63.100 -0.087 0.000 0.790 152 P CB -0.143 31.527 31.700 -0.049 0.000 0.780 153 N N -1.136 117.564 118.700 -0.001 0.000 2.336 153 N HA -0.052 4.688 4.740 0.001 0.000 0.189 153 N C -0.070 175.510 175.510 0.116 0.000 1.113 153 N CA -0.224 52.862 53.050 0.060 0.000 0.858 153 N CB -0.557 37.988 38.487 0.097 0.000 0.970 153 N HN 0.096 nan 8.380 nan 0.000 0.471 154 F N 2.104 121.925 119.950 -0.214 0.000 2.438 154 F HA 0.325 4.852 4.527 0.001 0.000 0.356 154 F C -0.403 175.268 175.800 -0.215 0.000 1.099 154 F CA -1.012 56.736 58.000 -0.419 0.000 1.185 154 F CB 0.503 39.054 39.000 -0.750 0.000 1.115 154 F HN -0.026 nan 8.300 nan 0.000 0.526 155 C N 7.213 126.010 119.300 -0.839 0.000 2.507 155 C HA 0.566 5.027 4.460 0.001 0.000 0.319 155 C C -0.471 173.963 174.990 -0.926 0.000 1.208 155 C CA -1.111 57.498 59.018 -0.682 0.000 1.619 155 C CB 1.077 28.641 27.740 -0.293 0.000 2.230 155 C HN 0.812 nan 8.230 nan 0.000 0.492 156 L N 3.722 124.593 121.223 -0.587 0.000 2.276 156 L HA 0.711 5.052 4.340 0.001 0.000 0.286 156 L C -0.685 176.086 176.870 -0.166 0.000 1.061 156 L CA -0.079 54.575 54.840 -0.310 0.000 0.807 156 L CB 0.809 42.781 42.059 -0.146 0.000 1.177 156 L HN 0.641 nan 8.230 nan 0.000 0.429 157 L N 6.333 127.511 121.223 -0.074 0.000 2.305 157 L HA 0.590 4.930 4.340 0.001 0.000 0.284 157 L C -1.331 175.588 176.870 0.081 0.000 1.013 157 L CA -0.159 54.685 54.840 0.006 0.000 0.819 157 L CB 1.270 43.353 42.059 0.040 0.000 1.227 157 L HN 0.592 nan 8.230 nan 0.000 0.417 158 L N 5.447 126.687 121.223 0.029 0.000 2.329 158 L HA 0.552 4.892 4.340 0.001 0.000 0.279 158 L C -0.894 176.023 176.870 0.079 0.000 1.014 158 L CA -0.848 54.018 54.840 0.044 0.000 0.814 158 L CB 1.888 43.939 42.059 -0.013 0.000 1.257 158 L HN 0.526 nan 8.230 nan 0.000 0.424 159 L N 2.396 123.702 121.223 0.138 0.000 2.313 159 L HA 0.459 4.799 4.340 0.001 0.000 0.283 159 L C -0.860 176.073 176.870 0.105 0.000 1.013 159 L CA -0.005 54.892 54.840 0.096 0.000 0.816 159 L CB 1.536 43.689 42.059 0.157 0.000 1.236 159 L HN 0.429 nan 8.230 nan 0.000 0.419 160 D N 6.712 127.145 120.400 0.055 0.000 2.473 160 D HA 0.415 5.056 4.640 0.001 0.000 0.226 160 D C -2.567 173.798 176.300 0.109 0.000 1.089 160 D CA -2.007 52.066 54.000 0.123 0.000 0.883 160 D CB 1.144 41.998 40.800 0.092 0.000 1.029 160 D HN 0.269 nan 8.370 nan 0.000 0.517 161 P HA 0.006 nan 4.420 nan 0.000 0.268 161 P C 0.496 178.013 177.300 0.361 0.000 1.204 161 P CA -0.260 62.964 63.100 0.207 0.000 0.768 161 P CB 1.459 33.256 31.700 0.162 0.000 0.842 162 V N 2.293 122.311 119.914 0.174 0.000 3.263 162 V HA 0.097 4.218 4.120 0.001 0.000 0.248 162 V C 0.788 176.981 176.094 0.165 0.000 1.145 162 V CA 1.027 63.368 62.300 0.070 0.000 1.107 162 V CB -0.315 31.584 31.823 0.126 0.000 0.797 162 V HN 0.534 nan 8.190 nan 0.000 0.467 163 Q N 0.083 120.099 119.800 0.359 0.000 2.289 163 Q HA 0.622 4.962 4.340 0.001 0.000 0.270 163 Q C -2.064 174.141 176.000 0.342 0.000 1.038 163 Q CA -0.189 55.889 55.803 0.457 0.000 0.812 163 Q CB 2.871 31.886 28.738 0.462 0.000 1.300 163 Q HN 0.120 nan 8.270 nan 0.000 0.427 164 V N 2.966 123.104 119.914 0.372 0.000 2.638 164 V HA 0.397 4.518 4.120 0.001 0.000 0.306 164 V C -1.231 175.086 176.094 0.372 0.000 1.052 164 V CA -0.724 61.681 62.300 0.176 0.000 0.885 164 V CB 1.976 33.609 31.823 -0.318 0.000 0.999 164 V HN 0.778 nan 8.190 nan 0.000 0.424 165 D N 2.689 123.269 120.400 0.300 0.000 2.425 165 D HA 0.272 4.913 4.640 0.001 0.000 0.240 165 D C -0.763 175.702 176.300 0.275 0.000 1.080 165 D CA -0.189 53.985 54.000 0.290 0.000 0.836 165 D CB 0.957 41.882 40.800 0.208 0.000 1.125 165 D HN 0.739 nan 8.370 nan 0.000 0.525 166 H N 4.616 123.775 119.070 0.148 0.000 2.551 166 H HA 0.440 4.996 4.556 0.001 0.000 0.321 166 H C -1.284 174.013 175.328 -0.051 0.000 1.028 166 H CA -1.005 54.967 56.048 -0.127 0.000 1.215 166 H CB 1.313 31.012 29.762 -0.105 0.000 1.414 166 H HN 0.242 nan 8.280 nan 0.000 0.480 167 L N 5.529 126.647 121.223 -0.176 0.000 2.305 167 L HA 0.311 4.652 4.340 0.001 0.000 0.284 167 L C -0.808 175.912 176.870 -0.250 0.000 1.013 167 L CA -0.297 54.447 54.840 -0.161 0.000 0.819 167 L CB 1.570 43.621 42.059 -0.013 0.000 1.227 167 L HN 0.664 nan 8.230 nan 0.000 0.417 168 E N 5.523 125.565 120.200 -0.263 0.000 2.092 168 E HA 0.237 4.588 4.350 0.001 0.000 0.271 168 E C 0.486 177.056 176.600 -0.049 0.000 0.919 168 E CA -0.267 56.032 56.400 -0.168 0.000 0.760 168 E CB 1.466 31.054 29.700 -0.186 0.000 1.106 168 E HN 0.718 nan 8.360 nan 0.000 0.408 169 L N 2.263 123.492 121.223 0.012 0.000 2.313 169 L HA 0.010 4.350 4.340 0.001 0.000 0.214 169 L C 1.031 177.915 176.870 0.023 0.000 1.119 169 L CA 0.759 55.619 54.840 0.033 0.000 0.809 169 L CB -0.102 42.005 42.059 0.080 0.000 0.933 169 L HN 0.217 nan 8.230 nan 0.000 0.449 170 R N 0.887 121.397 120.500 0.017 0.000 3.570 170 R HA 0.297 4.637 4.340 0.001 0.000 0.233 170 R C 0.321 176.627 176.300 0.010 0.000 1.492 170 R CA -0.177 55.932 56.100 0.016 0.000 1.504 170 R CB 0.444 30.755 30.300 0.017 0.000 1.314 170 R HN 0.142 nan 8.270 nan 0.000 0.687 171 G N -0.315 108.490 108.800 0.008 0.000 3.252 171 G HA2 0.143 4.103 3.960 0.001 0.000 0.181 171 G HA3 0.143 4.103 3.960 0.001 0.000 0.181 171 G C -0.922 173.984 174.900 0.011 0.000 1.187 171 G CA -0.291 44.816 45.100 0.011 0.000 0.886 171 G HN 0.158 nan 8.290 nan 0.000 0.615 172 E N 1.206 121.411 120.200 0.008 0.000 3.651 172 E HA 0.321 4.671 4.350 0.001 0.000 0.220 172 E C -1.543 175.055 176.600 -0.003 0.000 1.222 172 E CA -0.861 55.542 56.400 0.006 0.000 1.114 172 E CB 1.218 30.925 29.700 0.011 0.000 1.278 172 E HN 0.530 nan 8.360 nan 0.000 0.412 173 P HA 0.183 nan 4.420 nan 0.000 0.228 173 P C 0.126 177.424 177.300 -0.003 0.000 1.166 173 P CA 0.370 63.469 63.100 -0.002 0.000 0.812 173 P CB 0.755 32.452 31.700 -0.004 0.000 0.857 174 Q N -0.320 119.473 119.800 -0.012 0.000 2.416 174 Q HA 0.429 4.769 4.340 0.001 0.000 0.281 174 Q C -1.048 174.934 176.000 -0.029 0.000 1.067 174 Q CA -0.771 55.022 55.803 -0.018 0.000 0.809 174 Q CB 2.065 30.791 28.738 -0.020 0.000 1.418 174 Q HN -0.052 nan 8.270 nan 0.000 0.411 175 N N 1.467 120.147 118.700 -0.034 0.000 2.284 175 N HA 0.506 5.247 4.740 0.001 0.000 0.300 175 N C -1.347 174.125 175.510 -0.062 0.000 1.047 175 N CA -0.585 52.447 53.050 -0.029 0.000 0.821 175 N CB 2.289 40.815 38.487 0.064 0.000 1.337 175 N HN 0.423 nan 8.380 nan 0.000 0.482 176 R N 1.274 121.704 120.500 -0.117 0.000 2.574 176 R HA 0.426 4.766 4.340 0.001 0.000 0.288 176 R C -1.735 174.447 176.300 -0.197 0.000 1.004 176 R CA -0.565 55.480 56.100 -0.092 0.000 0.895 176 R CB 1.398 31.646 30.300 -0.087 0.000 1.191 176 R HN 0.516 nan 8.270 nan 0.000 0.444 177 W N 4.609 125.884 121.300 -0.043 0.000 2.785 177 W HA 0.444 5.104 4.660 0.001 0.000 0.333 177 W C -1.104 175.397 176.519 -0.030 0.000 1.062 177 W CA -0.711 56.590 57.345 -0.075 0.000 1.233 177 W CB 1.821 31.224 29.460 -0.095 0.000 1.413 177 W HN 0.282 nan 8.180 nan 0.000 0.489 178 L N 4.017 125.314 121.223 0.123 0.000 2.322 178 L HA 0.596 4.936 4.340 0.001 0.000 0.281 178 L C -1.565 175.397 176.870 0.152 0.000 1.014 178 L CA -1.085 53.868 54.840 0.189 0.000 0.815 178 L CB 0.563 42.708 42.059 0.142 0.000 1.247 178 L HN 0.342 nan 8.230 nan 0.000 0.421 179 Y N 3.554 124.122 120.300 0.446 0.000 2.409 179 Y HA 0.579 5.130 4.550 0.001 0.000 0.343 179 Y C -0.598 175.734 175.900 0.721 0.000 0.973 179 Y CA -0.579 57.878 58.100 0.594 0.000 1.064 179 Y CB 1.673 40.490 38.460 0.595 0.000 1.207 179 Y HN 0.675 nan 8.280 nan 0.000 0.452 180 H N 1.869 121.365 119.070 0.710 0.000 2.771 180 H HA 0.542 5.099 4.556 0.001 0.000 0.361 180 H C -1.315 174.014 175.328 0.002 0.000 1.108 180 H CA -1.067 55.200 56.048 0.365 0.000 1.201 180 H CB 1.403 31.298 29.762 0.222 0.000 1.681 180 H HN 0.698 nan 8.280 nan 0.000 0.534 181 R N 3.338 123.158 120.500 -1.133 0.000 2.294 181 R HA 0.242 4.582 4.340 0.001 0.000 0.319 181 R C -0.365 175.467 176.300 -0.780 0.000 0.984 181 R CA -0.793 54.564 56.100 -1.239 0.000 0.861 181 R CB 0.348 29.673 30.300 -1.627 0.000 1.104 181 R HN 0.872 nan 8.270 nan 0.000 0.451 182 N N 2.312 120.791 118.700 -0.368 0.000 2.431 182 N HA -0.055 4.686 4.740 0.001 0.000 0.289 182 N C 0.459 175.903 175.510 -0.110 0.000 1.277 182 N CA -0.278 52.701 53.050 -0.118 0.000 0.972 182 N CB 0.261 38.758 38.487 0.016 0.000 1.143 182 N HN 0.611 nan 8.380 nan 0.000 0.578 183 D N -1.376 119.009 120.400 -0.024 0.000 2.263 183 D HA -0.192 4.448 4.640 0.001 0.000 0.208 183 D C 0.545 176.833 176.300 -0.021 0.000 0.971 183 D CA 1.227 55.219 54.000 -0.013 0.000 0.867 183 D CB -0.212 40.597 40.800 0.014 0.000 0.929 183 D HN 0.538 nan 8.370 nan 0.000 0.492 184 Q N -0.485 119.300 119.800 -0.025 0.000 2.365 184 Q HA 0.087 4.427 4.340 0.001 0.000 0.203 184 Q C 0.127 176.106 176.000 -0.036 0.000 0.929 184 Q CA 0.034 55.826 55.803 -0.018 0.000 0.948 184 Q CB 0.215 28.952 28.738 -0.002 0.000 1.043 184 Q HN 0.107 nan 8.270 nan 0.000 0.505 185 Q N -1.248 118.500 119.800 -0.087 0.000 2.465 185 Q HA -0.200 4.140 4.340 0.001 0.000 0.248 185 Q C -1.061 174.856 176.000 -0.138 0.000 0.819 185 Q CA 0.917 56.646 55.803 -0.123 0.000 1.219 185 Q CB -2.043 26.672 28.738 -0.038 0.000 1.472 185 Q HN 0.571 nan 8.270 nan 0.000 0.630 186 E N -0.310 119.816 120.200 -0.123 0.000 2.197 186 E HA 0.345 4.695 4.350 0.001 0.000 0.281 186 E C -0.358 176.186 176.600 -0.093 0.000 0.995 186 E CA -0.438 55.944 56.400 -0.031 0.000 0.808 186 E CB 0.577 30.293 29.700 0.027 0.000 1.093 186 E HN 0.074 nan 8.360 nan 0.000 0.394 187 W N 1.917 123.271 121.300 0.090 0.000 2.376 187 W HA 0.250 4.910 4.660 0.001 0.000 0.322 187 W C 0.279 176.905 176.519 0.178 0.000 1.160 187 W CA -0.296 57.141 57.345 0.154 0.000 1.218 187 W CB 1.344 30.902 29.460 0.164 0.000 1.205 187 W HN 0.398 nan 8.180 nan 0.000 0.559 188 S N 1.244 117.235 115.700 0.485 0.000 2.600 188 S HA 0.870 5.340 4.470 0.001 0.000 0.300 188 S C -0.469 174.389 174.600 0.431 0.000 1.087 188 S CA -0.875 57.550 58.200 0.374 0.000 0.965 188 S CB 1.725 65.088 63.200 0.272 0.000 1.089 188 S HN 0.478 nan 8.310 nan 0.000 0.496 189 S N -0.108 115.773 115.700 0.302 0.000 2.595 189 S HA 0.836 5.307 4.470 0.001 0.000 0.281 189 S C -1.377 173.368 174.600 0.243 0.000 1.117 189 S CA -0.851 57.470 58.200 0.202 0.000 0.873 189 S CB 1.566 64.778 63.200 0.021 0.000 1.108 189 S HN 1.093 nan 8.310 nan 0.000 0.477 190 E N 0.364 120.684 120.200 0.199 0.000 2.354 190 E HA 0.642 4.992 4.350 0.001 0.000 0.283 190 E C -0.952 175.383 176.600 -0.441 0.000 0.938 190 E CA -1.380 55.012 56.400 -0.013 0.000 0.777 190 E CB 1.458 31.139 29.700 -0.031 0.000 1.222 190 E HN 0.887 nan 8.360 nan 0.000 0.423 191 A N 3.836 126.017 122.820 -1.065 0.000 2.409 191 A HA 0.605 4.925 4.320 0.001 0.000 0.262 191 A C 0.191 177.415 177.584 -0.601 0.000 1.113 191 A CA -0.438 50.773 52.037 -1.377 0.000 0.790 191 A CB -0.248 17.887 19.000 -1.441 0.000 1.046 191 A HN 0.653 nan 8.150 nan 0.000 0.496 192 I N -0.494 119.799 120.570 -0.463 0.000 3.042 192 I HA 0.496 4.667 4.170 0.001 0.000 0.310 192 I C -0.599 175.399 176.117 -0.197 0.000 1.117 192 I CA -1.370 59.783 61.300 -0.245 0.000 1.003 192 I CB 1.787 39.699 38.000 -0.148 0.000 1.228 192 I HN 0.373 nan 8.210 nan 0.000 0.443 193 N N 3.473 122.095 118.700 -0.129 0.000 2.483 193 N HA 0.297 5.037 4.740 0.001 0.000 0.264 193 N C -2.147 173.318 175.510 -0.075 0.000 1.197 193 N CA -0.772 52.219 53.050 -0.097 0.000 0.927 193 N CB -0.115 38.330 38.487 -0.069 0.000 1.065 193 N HN 0.504 nan 8.380 nan 0.000 0.461 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 194 P CB 0.000 31.677 31.700 -0.038 0.000 0.726