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 1zin_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVLMGLPG AGKGTQAEKI VAAYGIPHIS TGDMFRAAMK EGTPLGLQAK DATA SEQUENCE QYMDRGDLVP DEVTIGIVRE RLSKDDCQNG FLLDGFPRTV AQAEALETML DATA SEQUENCE ADIGRKLDYV IHIDVRQDVL MERLTGRRIC RNCGATYHLI FHPPAKPGVC DATA SEQUENCE DKCGGELYQR ADDNEATVAN RLEVNMKQMK PLVDFYEQKG YLRNINGEQD DATA SEQUENCE MEKVFADIRE LLGGLAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.008 176.300 -0.487 0.000 1.140 1 M CA 0.000 55.105 55.300 -0.325 0.000 0.988 1 M CB 0.000 32.410 32.600 -0.316 0.000 1.302 2 N N 6.462 124.823 118.700 -0.565 0.000 2.476 2 N HA 0.660 5.402 4.740 0.003 0.000 0.257 2 N C -1.538 173.649 175.510 -0.539 0.000 0.970 2 N CA -0.196 52.327 53.050 -0.879 0.000 0.938 2 N CB 1.554 39.588 38.487 -0.755 0.000 1.144 2 N HN 0.627 nan 8.380 nan 0.000 0.500 3 L N 0.874 121.838 121.223 -0.431 0.000 2.341 3 L HA 0.679 5.021 4.340 0.003 0.000 0.267 3 L C -0.357 176.494 176.870 -0.032 0.000 1.009 3 L CA -1.209 53.523 54.840 -0.181 0.000 0.819 3 L CB 2.255 44.235 42.059 -0.132 0.000 1.323 3 L HN -0.001 nan 8.230 nan 0.000 0.425 4 V N 3.040 122.944 119.914 -0.017 0.000 2.487 4 V HA 0.427 4.549 4.120 0.003 0.000 0.298 4 V C -0.264 175.848 176.094 0.031 0.000 1.028 4 V CA -0.412 61.908 62.300 0.035 0.000 0.860 4 V CB 2.203 34.011 31.823 -0.025 0.000 0.991 4 V HN 0.485 nan 8.190 nan 0.000 0.427 5 L N 5.670 126.935 121.223 0.070 0.000 2.272 5 L HA 0.647 4.988 4.340 0.003 0.000 0.289 5 L C -0.271 176.652 176.870 0.089 0.000 1.032 5 L CA -0.055 54.826 54.840 0.069 0.000 0.810 5 L CB 1.390 43.490 42.059 0.069 0.000 1.205 5 L HN 0.630 nan 8.230 nan 0.000 0.422 6 M N 3.207 122.867 119.600 0.100 0.000 2.464 6 M HA 0.798 5.280 4.480 0.003 0.000 0.308 6 M C -0.728 175.685 176.300 0.188 0.000 1.127 6 M CA -0.273 55.103 55.300 0.127 0.000 0.913 6 M CB 2.383 35.049 32.600 0.111 0.000 1.689 6 M HN 0.609 nan 8.290 nan 0.000 0.445 7 G N 3.449 112.348 108.800 0.166 0.000 2.411 7 G HA2 0.370 4.332 3.960 0.003 0.000 0.295 7 G HA3 0.370 4.332 3.960 0.003 0.000 0.295 7 G C -1.910 173.065 174.900 0.125 0.000 1.542 7 G CA -1.033 44.172 45.100 0.175 0.000 0.814 7 G HN 0.824 nan 8.290 nan 0.000 0.557 8 L N 0.786 122.080 121.223 0.118 0.000 2.473 8 L HA 0.278 4.619 4.340 0.003 0.000 0.268 8 L C -1.806 175.112 176.870 0.079 0.000 1.215 8 L CA -1.442 53.452 54.840 0.090 0.000 0.823 8 L CB 0.704 42.813 42.059 0.083 0.000 1.099 8 L HN 0.221 nan 8.230 nan 0.000 0.483 9 P HA -0.028 nan 4.420 nan 0.000 0.260 9 P C 0.623 177.969 177.300 0.076 0.000 1.172 9 P CA 1.136 64.283 63.100 0.077 0.000 0.760 9 P CB 0.500 32.244 31.700 0.074 0.000 0.773 10 G N 3.110 111.958 108.800 0.080 0.000 2.175 10 G HA2 -0.316 3.646 3.960 0.003 0.000 0.244 10 G HA3 -0.316 3.646 3.960 0.003 0.000 0.244 10 G C 1.121 176.056 174.900 0.059 0.000 0.982 10 G CA 0.286 45.437 45.100 0.084 0.000 0.641 10 G HN 0.661 nan 8.290 nan 0.000 0.527 11 A N -0.008 122.840 122.820 0.047 0.000 2.121 11 A HA 0.481 4.803 4.320 0.003 0.000 0.218 11 A C 2.603 180.190 177.584 0.004 0.000 1.154 11 A CA 2.325 54.372 52.037 0.016 0.000 0.679 11 A CB -0.465 18.547 19.000 0.019 0.000 0.795 11 A HN 2.538 nan 8.150 nan 0.000 0.458 12 G N -1.182 107.634 108.800 0.027 0.000 2.141 12 G HA2 -0.193 3.769 3.960 0.003 0.000 0.164 12 G HA3 -0.193 3.769 3.960 0.003 0.000 0.164 12 G C 0.699 175.612 174.900 0.021 0.000 1.009 12 G CA 0.497 45.608 45.100 0.018 0.000 0.677 12 G HN 0.463 nan 8.290 nan 0.000 0.508 13 K N 0.028 120.454 120.400 0.043 0.000 2.009 13 K HA -0.039 4.282 4.320 0.003 0.000 0.210 13 K C 2.770 179.398 176.600 0.048 0.000 1.049 13 K CA 1.576 57.895 56.287 0.053 0.000 0.929 13 K CB -0.341 32.210 32.500 0.085 0.000 0.714 13 K HN 0.399 nan 8.250 nan 0.000 0.440 14 G N 0.606 109.452 108.800 0.077 0.000 2.422 14 G HA2 -0.236 3.725 3.960 0.003 0.000 0.218 14 G HA3 -0.236 3.725 3.960 0.003 0.000 0.218 14 G C 1.501 176.412 174.900 0.017 0.000 1.146 14 G CA 1.293 46.451 45.100 0.097 0.000 0.769 14 G HN 0.221 nan 8.290 nan 0.000 0.547 15 T N 0.876 115.430 114.554 0.000 0.000 2.652 15 T HA -0.125 4.227 4.350 0.003 0.000 0.267 15 T C 2.515 177.157 174.700 -0.097 0.000 1.039 15 T CA 1.463 63.534 62.100 -0.049 0.000 1.153 15 T CB -0.158 68.684 68.868 -0.044 0.000 0.863 15 T HN 0.155 nan 8.240 nan 0.000 0.428 16 Q N 0.601 120.362 119.800 -0.065 0.000 2.119 16 Q HA 0.127 4.469 4.340 0.003 0.000 0.201 16 Q C 2.694 178.639 176.000 -0.092 0.000 0.972 16 Q CA 1.292 57.062 55.803 -0.056 0.000 0.847 16 Q CB -0.758 27.995 28.738 0.024 0.000 0.903 16 Q HN 0.570 nan 8.270 nan 0.000 0.433 17 A N 1.505 124.240 122.820 -0.142 0.000 1.908 17 A HA -0.200 4.121 4.320 0.003 0.000 0.218 17 A C 1.998 179.386 177.584 -0.327 0.000 1.181 17 A CA 1.435 53.284 52.037 -0.312 0.000 0.627 17 A CB -0.283 18.335 19.000 -0.636 0.000 0.818 17 A HN 0.204 nan 8.150 nan 0.000 0.445 18 E N 0.291 120.346 120.200 -0.242 0.000 2.110 18 E HA -0.177 4.175 4.350 0.003 0.000 0.193 18 E C 1.953 178.446 176.600 -0.178 0.000 0.988 18 E CA 1.425 57.730 56.400 -0.157 0.000 0.804 18 E CB -0.314 29.327 29.700 -0.097 0.000 0.745 18 E HN 0.704 nan 8.360 nan 0.000 0.458 19 K N 0.293 120.523 120.400 -0.283 0.000 2.057 19 K HA -0.005 4.317 4.320 0.003 0.000 0.206 19 K C 2.357 178.806 176.600 -0.252 0.000 1.050 19 K CA 0.801 56.782 56.287 -0.509 0.000 0.935 19 K CB -0.091 31.734 32.500 -1.126 0.000 0.715 19 K HN 0.089 nan 8.250 nan 0.000 0.439 20 I N 1.201 121.767 120.570 -0.006 0.000 2.163 20 I HA -0.251 3.921 4.170 0.003 0.000 0.240 20 I C 2.416 178.675 176.117 0.237 0.000 1.081 20 I CA 1.148 62.613 61.300 0.276 0.000 1.353 20 I CB -0.521 37.596 38.000 0.195 0.000 1.054 20 I HN 0.011 nan 8.210 nan 0.000 0.407 21 V N -0.614 119.346 119.914 0.077 0.000 2.626 21 V HA -0.120 4.001 4.120 0.003 0.000 0.252 21 V C 2.498 178.643 176.094 0.084 0.000 1.067 21 V CA 1.545 63.900 62.300 0.093 0.000 1.081 21 V CB -1.270 30.583 31.823 0.049 0.000 0.686 21 V HN 0.333 nan 8.190 nan 0.000 0.468 22 A N 0.439 123.276 122.820 0.029 0.000 2.015 22 A HA 0.282 4.604 4.320 0.003 0.000 0.219 22 A C 2.378 179.959 177.584 -0.004 0.000 1.163 22 A CA 1.797 53.833 52.037 -0.002 0.000 0.646 22 A CB -0.686 18.282 19.000 -0.054 0.000 0.806 22 A HN 0.918 nan 8.150 nan 0.000 0.448 23 A N -2.136 120.695 122.820 0.018 0.000 1.984 23 A HA 0.222 4.544 4.320 0.003 0.000 0.214 23 A C 1.800 179.199 177.584 -0.307 0.000 1.173 23 A CA 1.006 52.970 52.037 -0.121 0.000 0.673 23 A CB -0.346 18.602 19.000 -0.087 0.000 0.830 23 A HN 0.546 nan 8.150 nan 0.000 0.453 24 Y N -1.404 118.921 120.300 0.042 0.000 2.498 24 Y HA 0.368 4.922 4.550 0.006 0.000 0.259 24 Y C 1.740 177.651 175.900 0.018 0.000 1.086 24 Y CA 0.191 58.306 58.100 0.025 0.000 1.287 24 Y CB 0.388 38.859 38.460 0.019 0.000 1.146 24 Y HN 0.391 nan 8.280 nan 0.000 0.523 25 G N 1.904 110.792 108.800 0.146 0.000 2.198 25 G HA2 -0.281 3.681 3.960 0.003 0.000 0.257 25 G HA3 -0.281 3.681 3.960 0.003 0.000 0.257 25 G C 0.058 175.019 174.900 0.102 0.000 1.042 25 G CA 0.427 45.584 45.100 0.095 0.000 0.791 25 G HN 0.474 nan 8.290 nan 0.000 0.502 26 I N -2.442 118.201 120.570 0.121 0.000 2.707 26 I HA 0.811 4.983 4.170 0.003 0.000 0.309 26 I C -1.913 174.272 176.117 0.115 0.000 1.001 26 I CA -3.222 58.140 61.300 0.103 0.000 1.129 26 I CB 1.897 39.942 38.000 0.075 0.000 1.308 26 I HN -0.074 nan 8.210 nan 0.000 0.466 27 P HA 0.043 nan 4.420 nan 0.000 0.271 27 P C -1.253 176.166 177.300 0.197 0.000 1.216 27 P CA 0.330 63.513 63.100 0.138 0.000 0.776 27 P CB 0.428 32.193 31.700 0.108 0.000 0.881 28 H N 3.171 122.274 119.070 0.056 0.000 2.597 28 H HA 0.421 4.979 4.556 0.003 0.000 0.303 28 H C -0.541 174.804 175.328 0.028 0.000 1.057 28 H CA -0.793 55.286 56.048 0.052 0.000 1.261 28 H CB 0.149 29.933 29.762 0.037 0.000 1.397 28 H HN 0.278 nan 8.280 nan 0.000 0.461 29 I N 4.809 125.467 120.570 0.147 0.000 2.330 29 I HA 0.065 4.236 4.170 0.003 0.000 0.286 29 I C -0.080 176.000 176.117 -0.063 0.000 1.025 29 I CA -0.230 61.047 61.300 -0.039 0.000 1.197 29 I CB 1.405 39.377 38.000 -0.046 0.000 1.358 29 I HN 0.408 nan 8.210 nan 0.000 0.467 30 S N 3.564 119.129 115.700 -0.224 0.000 2.498 30 S HA 0.266 4.738 4.470 0.003 0.000 0.317 30 S C 1.168 175.665 174.600 -0.172 0.000 1.090 30 S CA -0.553 57.552 58.200 -0.159 0.000 1.089 30 S CB 1.050 64.096 63.200 -0.257 0.000 0.997 30 S HN 0.752 nan 8.310 nan 0.000 0.470 31 T N 3.047 117.523 114.554 -0.131 0.000 2.788 31 T HA -0.011 4.341 4.350 0.003 0.000 0.268 31 T C 2.044 176.585 174.700 -0.265 0.000 1.044 31 T CA 1.292 63.209 62.100 -0.304 0.000 1.139 31 T CB -1.004 67.768 68.868 -0.160 0.000 0.867 31 T HN 0.712 nan 8.240 nan 0.000 0.454 32 G N 1.775 110.579 108.800 0.007 0.000 2.446 32 G HA2 -0.217 3.745 3.960 0.003 0.000 0.217 32 G HA3 -0.217 3.745 3.960 0.003 0.000 0.217 32 G C 1.338 176.279 174.900 0.069 0.000 1.168 32 G CA 1.011 46.193 45.100 0.136 0.000 0.771 32 G HN 0.430 nan 8.290 nan 0.000 0.551 33 D N 0.332 120.715 120.400 -0.028 0.000 2.117 33 D HA -0.046 4.596 4.640 0.003 0.000 0.198 33 D C 2.635 178.896 176.300 -0.064 0.000 0.982 33 D CA 0.735 54.709 54.000 -0.044 0.000 0.828 33 D CB -0.283 40.450 40.800 -0.111 0.000 0.967 33 D HN 0.305 nan 8.370 nan 0.000 0.464 34 M N -0.463 119.039 119.600 -0.163 0.000 2.117 34 M HA -0.141 4.341 4.480 0.003 0.000 0.262 34 M C 1.886 178.123 176.300 -0.104 0.000 1.065 34 M CA 1.091 56.272 55.300 -0.198 0.000 1.114 34 M CB -0.213 32.176 32.600 -0.351 0.000 1.361 34 M HN -0.052 nan 8.290 nan 0.000 0.408 35 F N 0.293 120.236 119.950 -0.011 0.000 2.134 35 F HA -0.136 4.393 4.527 0.003 0.000 0.299 35 F C 2.492 178.301 175.800 0.015 0.000 1.097 35 F CA 1.331 59.335 58.000 0.007 0.000 1.264 35 F CB -0.811 38.201 39.000 0.021 0.000 1.001 35 F HN 0.048 nan 8.300 nan 0.000 0.479 36 R N -0.215 120.406 120.500 0.200 0.000 2.096 36 R HA -0.089 4.253 4.340 0.003 0.000 0.235 36 R C 2.370 178.721 176.300 0.086 0.000 1.127 36 R CA 1.104 57.281 56.100 0.128 0.000 0.968 36 R CB -0.647 29.715 30.300 0.103 0.000 0.861 36 R HN 0.266 nan 8.270 nan 0.000 0.440 37 A N 1.022 123.878 122.820 0.059 0.000 1.930 37 A HA -0.058 4.264 4.320 0.003 0.000 0.217 37 A C 2.320 179.929 177.584 0.042 0.000 1.175 37 A CA 1.516 53.572 52.037 0.033 0.000 0.627 37 A CB -0.475 18.525 19.000 0.000 0.000 0.815 37 A HN 0.378 nan 8.150 nan 0.000 0.443 38 A N -0.829 122.030 122.820 0.065 0.000 1.930 38 A HA -0.078 4.243 4.320 0.003 0.000 0.217 38 A C 2.249 179.875 177.584 0.070 0.000 1.175 38 A CA 1.682 53.762 52.037 0.072 0.000 0.627 38 A CB -0.492 18.577 19.000 0.116 0.000 0.815 38 A HN 0.517 nan 8.150 nan 0.000 0.443 39 M N -1.221 118.429 119.600 0.084 0.000 2.086 39 M HA -0.178 4.304 4.480 0.003 0.000 0.261 39 M C 2.102 178.429 176.300 0.045 0.000 1.067 39 M CA 1.745 57.084 55.300 0.065 0.000 1.116 39 M CB -0.133 32.511 32.600 0.073 0.000 1.348 39 M HN 0.183 nan 8.290 nan 0.000 0.407 40 K N 0.476 120.902 120.400 0.043 0.000 2.057 40 K HA -0.124 4.198 4.320 0.003 0.000 0.207 40 K C 1.607 178.220 176.600 0.022 0.000 1.049 40 K CA 1.396 57.701 56.287 0.029 0.000 0.931 40 K CB -0.362 32.155 32.500 0.029 0.000 0.714 40 K HN 0.425 nan 8.250 nan 0.000 0.440 41 E N -0.991 119.223 120.200 0.024 0.000 2.268 41 E HA -0.007 4.345 4.350 0.003 0.000 0.195 41 E C 0.727 177.338 176.600 0.018 0.000 0.995 41 E CA 0.645 57.056 56.400 0.018 0.000 0.836 41 E CB 0.028 29.738 29.700 0.017 0.000 0.763 41 E HN 0.445 nan 8.360 nan 0.000 0.491 42 G N 2.133 110.946 108.800 0.023 0.000 2.137 42 G HA2 -0.307 3.655 3.960 0.003 0.000 0.237 42 G HA3 -0.307 3.655 3.960 0.003 0.000 0.237 42 G C 0.461 175.374 174.900 0.022 0.000 1.002 42 G CA 0.466 45.578 45.100 0.021 0.000 0.702 42 G HN 0.389 nan 8.290 nan 0.000 0.515 43 T N -2.389 112.181 114.554 0.028 0.000 2.788 43 T HA 0.562 4.913 4.350 0.003 0.000 0.287 43 T C -0.509 174.210 174.700 0.033 0.000 1.007 43 T CA -0.608 61.509 62.100 0.028 0.000 1.005 43 T CB 1.704 70.590 68.868 0.031 0.000 1.012 43 T HN -0.069 nan 8.240 nan 0.000 0.530 44 P HA -0.061 nan 4.420 nan 0.000 0.215 44 P C 1.702 179.028 177.300 0.044 0.000 1.153 44 P CA 0.486 63.605 63.100 0.032 0.000 0.853 44 P CB -0.081 31.635 31.700 0.027 0.000 0.788 45 L N -0.605 120.652 121.223 0.057 0.000 2.093 45 L HA 0.033 4.375 4.340 0.003 0.000 0.208 45 L C 2.185 179.110 176.870 0.092 0.000 1.085 45 L CA 2.286 57.176 54.840 0.083 0.000 0.755 45 L CB -1.536 40.590 42.059 0.113 0.000 0.904 45 L HN -0.072 nan 8.230 nan 0.000 0.435 46 G N -0.462 108.391 108.800 0.088 0.000 2.408 46 G HA2 -0.206 3.755 3.960 0.003 0.000 0.217 46 G HA3 -0.206 3.755 3.960 0.003 0.000 0.217 46 G C 1.459 176.390 174.900 0.053 0.000 1.150 46 G CA 0.918 46.069 45.100 0.086 0.000 0.776 46 G HN 0.367 nan 8.290 nan 0.000 0.542 47 L N 0.114 121.362 121.223 0.041 0.000 2.109 47 L HA 0.034 4.376 4.340 0.003 0.000 0.207 47 L C 3.009 179.895 176.870 0.027 0.000 1.086 47 L CA 1.424 56.280 54.840 0.027 0.000 0.760 47 L CB -0.512 41.560 42.059 0.021 0.000 0.910 47 L HN 0.262 nan 8.230 nan 0.000 0.437 48 Q N -1.325 118.501 119.800 0.043 0.000 2.049 48 Q HA -0.092 4.249 4.340 0.003 0.000 0.198 48 Q C 2.378 178.444 176.000 0.110 0.000 0.971 48 Q CA 1.390 57.237 55.803 0.075 0.000 0.833 48 Q CB -0.328 28.461 28.738 0.084 0.000 0.896 48 Q HN 0.531 nan 8.270 nan 0.000 0.434 49 A N 1.692 124.519 122.820 0.012 0.000 1.940 49 A HA -0.257 4.065 4.320 0.003 0.000 0.219 49 A C 2.006 179.580 177.584 -0.016 0.000 1.176 49 A CA 1.704 53.668 52.037 -0.121 0.000 0.631 49 A CB -0.521 18.267 19.000 -0.353 0.000 0.814 49 A HN 0.270 nan 8.150 nan 0.000 0.446 50 K N -0.690 119.715 120.400 0.007 0.000 2.044 50 K HA -0.267 4.054 4.320 0.003 0.000 0.210 50 K C 2.106 178.699 176.600 -0.012 0.000 1.049 50 K CA 1.847 58.139 56.287 0.009 0.000 0.927 50 K CB -0.198 32.308 32.500 0.010 0.000 0.713 50 K HN 0.463 nan 8.250 nan 0.000 0.443 51 Q N -0.433 119.338 119.800 -0.049 0.000 2.084 51 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 51 Q C 2.130 178.007 176.000 -0.205 0.000 0.978 51 Q CA 1.690 57.399 55.803 -0.156 0.000 0.844 51 Q CB -0.471 28.112 28.738 -0.258 0.000 0.898 51 Q HN 0.520 nan 8.270 nan 0.000 0.426 52 Y N 0.238 120.491 120.300 -0.079 0.000 2.184 52 Y HA -0.080 4.471 4.550 0.003 0.000 0.290 52 Y C 2.506 178.366 175.900 -0.065 0.000 1.129 52 Y CA 0.985 59.036 58.100 -0.081 0.000 1.144 52 Y CB -0.354 38.029 38.460 -0.128 0.000 0.995 52 Y HN 0.026 nan 8.280 nan 0.000 0.513 53 M N -0.314 119.337 119.600 0.085 0.000 2.117 53 M HA -0.241 4.241 4.480 0.003 0.000 0.262 53 M C 1.403 177.728 176.300 0.042 0.000 1.065 53 M CA 1.679 57.010 55.300 0.051 0.000 1.114 53 M CB -0.381 32.242 32.600 0.038 0.000 1.361 53 M HN 0.153 nan 8.290 nan 0.000 0.408 54 D N 0.142 120.554 120.400 0.021 0.000 2.218 54 D HA -0.099 4.543 4.640 0.003 0.000 0.204 54 D C 1.831 178.136 176.300 0.008 0.000 0.976 54 D CA 1.132 55.139 54.000 0.013 0.000 0.853 54 D CB -0.140 40.657 40.800 -0.005 0.000 0.939 54 D HN 0.357 nan 8.370 nan 0.000 0.481 55 R N -0.917 119.583 120.500 0.000 0.000 2.300 55 R HA 0.228 4.570 4.340 0.003 0.000 0.199 55 R C 1.296 177.611 176.300 0.025 0.000 0.920 55 R CA 0.564 56.664 56.100 0.000 0.000 1.046 55 R CB 0.577 30.860 30.300 -0.027 0.000 0.984 55 R HN 0.110 nan 8.270 nan 0.000 0.493 56 G N 1.417 110.242 108.800 0.042 0.000 2.143 56 G HA2 -0.226 3.736 3.960 0.003 0.000 0.249 56 G HA3 -0.226 3.736 3.960 0.003 0.000 0.249 56 G C -0.379 174.560 174.900 0.065 0.000 0.981 56 G CA 0.133 45.264 45.100 0.052 0.000 0.665 56 G HN 0.253 nan 8.290 nan 0.000 0.528 57 D N -0.280 120.173 120.400 0.088 0.000 2.387 57 D HA 0.566 5.208 4.640 0.003 0.000 0.251 57 D C 1.155 177.524 176.300 0.115 0.000 1.141 57 D CA -0.350 53.723 54.000 0.122 0.000 0.987 57 D CB 0.864 41.786 40.800 0.203 0.000 1.116 57 D HN 0.197 nan 8.370 nan 0.000 0.491 58 L N 0.837 122.101 121.223 0.068 0.000 2.350 58 L HA 0.245 4.587 4.340 0.003 0.000 0.275 58 L C 0.107 176.851 176.870 -0.210 0.000 1.099 58 L CA -0.901 53.928 54.840 -0.017 0.000 0.808 58 L CB 1.243 43.294 42.059 -0.013 0.000 1.149 58 L HN -0.004 nan 8.230 nan 0.000 0.442 59 V N 3.637 123.348 119.914 -0.337 0.000 2.715 59 V HA 0.098 4.220 4.120 0.003 0.000 0.299 59 V C -1.845 173.961 176.094 -0.479 0.000 1.054 59 V CA -1.206 60.664 62.300 -0.716 0.000 1.077 59 V CB 0.661 32.049 31.823 -0.725 0.000 0.972 59 V HN 0.664 nan 8.190 nan 0.000 0.484 60 P HA -0.000 nan 4.420 nan 0.000 0.266 60 P C 0.379 177.623 177.300 -0.094 0.000 1.186 60 P CA 0.121 63.068 63.100 -0.255 0.000 0.767 60 P CB 0.442 32.014 31.700 -0.213 0.000 0.820 61 D N 1.690 122.067 120.400 -0.038 0.000 2.104 61 D HA -0.192 4.450 4.640 0.003 0.000 0.194 61 D C 1.614 177.946 176.300 0.053 0.000 0.994 61 D CA 1.354 55.369 54.000 0.026 0.000 0.830 61 D CB -0.334 40.471 40.800 0.010 0.000 0.959 61 D HN 0.624 nan 8.370 nan 0.000 0.452 62 E N 0.861 121.076 120.200 0.024 0.000 2.070 62 E HA -0.182 4.170 4.350 0.003 0.000 0.197 62 E C 2.128 178.751 176.600 0.039 0.000 1.004 62 E CA 1.134 57.552 56.400 0.030 0.000 0.805 62 E CB 0.013 29.723 29.700 0.016 0.000 0.744 62 E HN 0.026 nan 8.360 nan 0.000 0.451 63 V N 0.891 120.826 119.914 0.035 0.000 2.295 63 V HA -0.247 3.875 4.120 0.003 0.000 0.246 63 V C 2.464 178.627 176.094 0.116 0.000 1.049 63 V CA 2.260 64.596 62.300 0.059 0.000 1.024 63 V CB -0.723 31.118 31.823 0.030 0.000 0.648 63 V HN 0.421 nan 8.190 nan 0.000 0.447 64 T N 0.148 114.804 114.554 0.171 0.000 2.746 64 T HA -0.113 4.239 4.350 0.003 0.000 0.267 64 T C 1.825 176.564 174.700 0.065 0.000 1.039 64 T CA 1.701 63.940 62.100 0.231 0.000 1.142 64 T CB -0.286 68.797 68.868 0.357 0.000 0.866 64 T HN 0.330 nan 8.240 nan 0.000 0.444 65 I N 1.276 121.921 120.570 0.125 0.000 2.286 65 I HA -0.121 4.051 4.170 0.003 0.000 0.248 65 I C 2.838 178.923 176.117 -0.053 0.000 1.115 65 I CA 1.221 62.566 61.300 0.074 0.000 1.392 65 I CB -0.642 37.441 38.000 0.139 0.000 1.065 65 I HN 0.320 nan 8.210 nan 0.000 0.418 66 G N 1.812 110.597 108.800 -0.024 0.000 2.421 66 G HA2 -0.235 3.727 3.960 0.003 0.000 0.216 66 G HA3 -0.235 3.727 3.960 0.003 0.000 0.216 66 G C 1.661 176.504 174.900 -0.095 0.000 1.171 66 G CA 0.999 46.072 45.100 -0.044 0.000 0.775 66 G HN 0.584 nan 8.290 nan 0.000 0.543 67 I N -1.011 119.490 120.570 -0.115 0.000 2.493 67 I HA -0.044 4.128 4.170 0.003 0.000 0.254 67 I C 2.293 178.253 176.117 -0.260 0.000 1.160 67 I CA 0.749 61.947 61.300 -0.169 0.000 1.445 67 I CB -0.394 37.494 38.000 -0.188 0.000 1.086 67 I HN 0.017 nan 8.210 nan 0.000 0.433 68 V N 1.514 121.208 119.914 -0.366 0.000 2.379 68 V HA -0.180 3.941 4.120 0.003 0.000 0.245 68 V C 2.883 178.773 176.094 -0.340 0.000 1.044 68 V CA 2.047 64.050 62.300 -0.496 0.000 1.036 68 V CB -0.913 30.318 31.823 -0.987 0.000 0.664 68 V HN 0.474 nan 8.190 nan 0.000 0.453 69 R N 0.291 120.647 120.500 -0.241 0.000 2.083 69 R HA -0.226 4.115 4.340 0.003 0.000 0.237 69 R C 2.271 178.484 176.300 -0.144 0.000 1.137 69 R CA 2.194 58.200 56.100 -0.156 0.000 0.951 69 R CB -0.195 30.050 30.300 -0.092 0.000 0.851 69 R HN 0.631 nan 8.270 nan 0.000 0.434 70 E N -0.523 119.596 120.200 -0.136 0.000 2.110 70 E HA -0.222 4.130 4.350 0.003 0.000 0.193 70 E C 2.099 178.620 176.600 -0.131 0.000 0.988 70 E CA 1.025 57.357 56.400 -0.112 0.000 0.804 70 E CB -0.074 29.569 29.700 -0.095 0.000 0.745 70 E HN 0.125 nan 8.360 nan 0.000 0.458 71 R N 1.191 121.586 120.500 -0.174 0.000 2.075 71 R HA -0.040 4.302 4.340 0.003 0.000 0.232 71 R C 1.969 178.149 176.300 -0.199 0.000 1.126 71 R CA 1.108 57.099 56.100 -0.182 0.000 0.963 71 R CB -0.430 29.736 30.300 -0.223 0.000 0.858 71 R HN 0.157 nan 8.270 nan 0.000 0.435 72 L N 0.768 121.840 121.223 -0.251 0.000 2.465 72 L HA -0.035 4.307 4.340 0.003 0.000 0.224 72 L C 1.930 178.688 176.870 -0.187 0.000 1.145 72 L CA 1.209 55.868 54.840 -0.301 0.000 0.834 72 L CB -0.346 41.485 42.059 -0.380 0.000 0.944 72 L HN 0.353 nan 8.230 nan 0.000 0.451 73 S N -1.317 114.304 115.700 -0.132 0.000 2.489 73 S HA -0.012 4.459 4.470 0.003 0.000 0.228 73 S C 0.910 175.473 174.600 -0.062 0.000 0.995 73 S CA -0.103 58.048 58.200 -0.082 0.000 0.934 73 S CB -0.127 63.033 63.200 -0.067 0.000 0.771 73 S HN 0.248 nan 8.310 nan 0.000 0.522 74 K N 1.738 122.096 120.400 -0.070 0.000 2.319 74 K HA 0.115 4.437 4.320 0.003 0.000 0.265 74 K C 0.010 176.595 176.600 -0.025 0.000 1.000 74 K CA -0.067 56.193 56.287 -0.045 0.000 0.943 74 K CB 0.316 32.787 32.500 -0.049 0.000 0.950 74 K HN 0.107 nan 8.250 nan 0.000 0.485 75 D N 1.750 122.143 120.400 -0.012 0.000 2.263 75 D HA -0.161 4.481 4.640 0.003 0.000 0.208 75 D C 1.231 177.540 176.300 0.015 0.000 0.971 75 D CA 1.207 55.209 54.000 0.003 0.000 0.867 75 D CB -0.076 40.725 40.800 0.003 0.000 0.929 75 D HN 0.615 nan 8.370 nan 0.000 0.492 76 D N -0.124 120.283 120.400 0.012 0.000 2.378 76 D HA -0.109 4.533 4.640 0.003 0.000 0.222 76 D C 1.124 177.456 176.300 0.054 0.000 0.980 76 D CA 0.171 54.187 54.000 0.027 0.000 0.907 76 D CB -0.662 40.149 40.800 0.019 0.000 0.899 76 D HN 0.157 nan 8.370 nan 0.000 0.527 77 C N 0.448 119.783 119.300 0.059 0.000 2.791 77 C HA 0.198 4.660 4.460 0.003 0.000 0.270 77 C C 2.214 177.302 174.990 0.163 0.000 1.257 77 C CA -0.524 58.577 59.018 0.139 0.000 1.699 77 C CB -0.276 27.503 27.740 0.066 0.000 1.904 77 C HN 0.260 nan 8.230 nan 0.000 0.603 78 Q N 1.617 121.471 119.800 0.089 0.000 2.135 78 Q HA -0.097 4.245 4.340 0.003 0.000 0.204 78 Q C 1.297 177.332 176.000 0.058 0.000 0.981 78 Q CA 1.300 57.144 55.803 0.069 0.000 0.856 78 Q CB -0.328 28.434 28.738 0.041 0.000 0.902 78 Q HN 0.646 nan 8.270 nan 0.000 0.425 79 N N -0.051 118.682 118.700 0.054 0.000 2.398 79 N HA 0.150 4.892 4.740 0.003 0.000 0.188 79 N C 0.470 175.979 175.510 -0.002 0.000 1.122 79 N CA 0.888 53.954 53.050 0.027 0.000 0.866 79 N CB 1.072 39.580 38.487 0.034 0.000 0.970 79 N HN 0.268 nan 8.380 nan 0.000 0.462 80 G N 0.410 109.222 108.800 0.019 0.000 2.371 80 G HA2 0.201 4.163 3.960 0.003 0.000 0.663 80 G HA3 0.201 4.163 3.960 0.003 0.000 0.663 80 G C -1.509 173.402 174.900 0.019 0.000 1.311 80 G CA -0.744 44.279 45.100 -0.128 0.000 0.985 80 G HN 0.164 nan 8.290 nan 0.000 0.566 81 F N -2.581 117.352 119.950 -0.029 0.000 2.770 81 F HA 0.800 5.328 4.527 0.002 0.000 0.313 81 F C -1.531 174.263 175.800 -0.010 0.000 1.154 81 F CA -1.498 56.497 58.000 -0.008 0.000 0.923 81 F CB 1.491 40.488 39.000 -0.005 0.000 1.301 81 F HN 0.947 nan 8.300 nan 0.000 0.449 82 L N 2.948 124.330 121.223 0.266 0.000 2.372 82 L HA 0.616 4.957 4.340 0.003 0.000 0.273 82 L C -1.556 175.492 176.870 0.298 0.000 0.989 82 L CA -0.615 54.334 54.840 0.183 0.000 0.841 82 L CB 1.390 43.496 42.059 0.078 0.000 1.225 82 L HN 0.744 nan 8.230 nan 0.000 0.414 83 L N 4.432 125.843 121.223 0.314 0.000 2.281 83 L HA 0.368 4.709 4.340 0.003 0.000 0.285 83 L C -0.540 176.467 176.870 0.228 0.000 1.074 83 L CA -0.198 54.806 54.840 0.272 0.000 0.817 83 L CB 1.019 43.269 42.059 0.317 0.000 1.168 83 L HN 0.595 nan 8.230 nan 0.000 0.434 84 D N 2.879 123.419 120.400 0.234 0.000 2.453 84 D HA 0.446 5.087 4.640 0.003 0.000 0.238 84 D C 0.722 177.135 176.300 0.188 0.000 1.088 84 D CA 0.236 54.372 54.000 0.225 0.000 0.854 84 D CB 1.396 42.424 40.800 0.381 0.000 1.076 84 D HN 0.676 nan 8.370 nan 0.000 0.533 85 G N 3.086 111.989 108.800 0.173 0.000 2.175 85 G HA2 -0.219 3.743 3.960 0.003 0.000 0.244 85 G HA3 -0.219 3.743 3.960 0.003 0.000 0.244 85 G C -0.087 174.937 174.900 0.207 0.000 0.982 85 G CA 0.137 45.335 45.100 0.163 0.000 0.641 85 G HN 0.507 nan 8.290 nan 0.000 0.527 86 F N 2.508 122.494 119.950 0.061 0.000 2.561 86 F HA 0.685 5.213 4.527 0.002 0.000 0.313 86 F C -2.425 173.421 175.800 0.076 0.000 1.126 86 F CA -2.189 55.842 58.000 0.051 0.000 0.918 86 F CB 2.551 41.559 39.000 0.013 0.000 1.199 86 F HN -0.034 nan 8.300 nan 0.000 0.444 87 P HA 0.333 nan 4.420 nan 0.000 0.279 87 P C -1.044 176.056 177.300 -0.333 0.000 1.252 87 P CA -0.429 62.122 63.100 -0.916 0.000 0.811 87 P CB 1.522 32.792 31.700 -0.718 0.000 1.035 88 R N -0.921 119.405 120.500 -0.289 0.000 2.566 88 R HA 0.306 4.647 4.340 0.003 0.000 0.388 88 R C -0.168 176.058 176.300 -0.124 0.000 0.989 88 R CA -0.412 55.617 56.100 -0.119 0.000 1.164 88 R CB -0.131 30.157 30.300 -0.021 0.000 1.459 88 R HN 0.503 nan 8.270 nan 0.000 0.553 89 T N -3.668 110.767 114.554 -0.198 0.000 2.868 89 T HA 0.280 4.632 4.350 0.003 0.000 0.306 89 T C 0.915 175.450 174.700 -0.275 0.000 1.224 89 T CA -0.734 61.258 62.100 -0.180 0.000 1.012 89 T CB 2.062 70.855 68.868 -0.126 0.000 1.221 89 T HN -0.188 nan 8.240 nan 0.000 0.499 90 V N 1.632 121.383 119.914 -0.272 0.000 2.407 90 V HA -0.074 4.047 4.120 0.003 0.000 0.248 90 V C 3.134 179.023 176.094 -0.342 0.000 1.055 90 V CA 2.488 64.547 62.300 -0.401 0.000 1.049 90 V CB -1.472 30.181 31.823 -0.284 0.000 0.662 90 V HN 1.074 nan 8.190 nan 0.000 0.455 91 A N -0.762 121.938 122.820 -0.199 0.000 1.902 91 A HA -0.292 4.030 4.320 0.003 0.000 0.217 91 A C 2.190 179.697 177.584 -0.128 0.000 1.181 91 A CA 1.958 53.920 52.037 -0.125 0.000 0.623 91 A CB -0.453 18.505 19.000 -0.069 0.000 0.818 91 A HN 0.627 nan 8.150 nan 0.000 0.443 92 Q N -0.774 118.914 119.800 -0.187 0.000 2.119 92 Q HA -0.060 4.282 4.340 0.003 0.000 0.201 92 Q C 2.416 178.247 176.000 -0.283 0.000 0.972 92 Q CA 1.265 56.926 55.803 -0.236 0.000 0.847 92 Q CB -0.354 28.084 28.738 -0.500 0.000 0.903 92 Q HN 0.691 nan 8.270 nan 0.000 0.433 93 A N 1.312 123.909 122.820 -0.372 0.000 1.898 93 A HA -0.214 4.108 4.320 0.003 0.000 0.216 93 A C 1.817 179.317 177.584 -0.140 0.000 1.181 93 A CA 1.356 53.195 52.037 -0.330 0.000 0.620 93 A CB -0.334 18.161 19.000 -0.841 0.000 0.819 93 A HN 0.312 nan 8.150 nan 0.000 0.442 94 E N -0.168 119.925 120.200 -0.178 0.000 2.077 94 E HA -0.116 4.236 4.350 0.003 0.000 0.193 94 E C 2.301 178.951 176.600 0.083 0.000 0.989 94 E CA 0.925 57.348 56.400 0.038 0.000 0.800 94 E CB -0.288 29.422 29.700 0.017 0.000 0.746 94 E HN 0.616 nan 8.360 nan 0.000 0.452 95 A N 1.290 124.145 122.820 0.059 0.000 1.933 95 A HA -0.162 4.160 4.320 0.003 0.000 0.218 95 A C 2.168 179.846 177.584 0.156 0.000 1.175 95 A CA 0.965 53.065 52.037 0.106 0.000 0.628 95 A CB -0.478 18.597 19.000 0.125 0.000 0.814 95 A HN 0.215 nan 8.150 nan 0.000 0.444 96 L N -0.194 121.151 121.223 0.204 0.000 2.083 96 L HA -0.136 4.206 4.340 0.003 0.000 0.209 96 L C 2.198 179.201 176.870 0.221 0.000 1.083 96 L CA 2.121 57.119 54.840 0.264 0.000 0.752 96 L CB -0.553 41.711 42.059 0.342 0.000 0.899 96 L HN 0.339 nan 8.230 nan 0.000 0.433 97 E N -0.557 119.782 120.200 0.232 0.000 2.058 97 E HA -0.196 4.156 4.350 0.003 0.000 0.194 97 E C 2.090 178.785 176.600 0.158 0.000 0.997 97 E CA 1.961 58.498 56.400 0.229 0.000 0.801 97 E CB -0.646 29.203 29.700 0.248 0.000 0.746 97 E HN 0.540 nan 8.360 nan 0.000 0.450 98 T N 1.474 116.107 114.554 0.131 0.000 2.674 98 T HA -0.121 4.231 4.350 0.003 0.000 0.265 98 T C 2.108 176.855 174.700 0.078 0.000 1.039 98 T CA 1.501 63.656 62.100 0.093 0.000 1.150 98 T CB -0.214 68.701 68.868 0.077 0.000 0.864 98 T HN 0.122 nan 8.240 nan 0.000 0.427 99 M N 0.554 120.203 119.600 0.081 0.000 2.106 99 M HA -0.062 4.420 4.480 0.003 0.000 0.259 99 M C 2.252 178.580 176.300 0.048 0.000 1.068 99 M CA 1.660 56.990 55.300 0.050 0.000 1.100 99 M CB -0.679 31.945 32.600 0.040 0.000 1.351 99 M HN 0.184 nan 8.290 nan 0.000 0.404 100 L N -0.443 120.830 121.223 0.084 0.000 2.056 100 L HA -0.131 4.211 4.340 0.003 0.000 0.207 100 L C 2.867 179.785 176.870 0.080 0.000 1.078 100 L CA 1.016 55.913 54.840 0.096 0.000 0.749 100 L CB -0.895 41.254 42.059 0.150 0.000 0.901 100 L HN 0.303 nan 8.230 nan 0.000 0.433 101 A N -0.094 122.774 122.820 0.080 0.000 1.940 101 A HA -0.246 4.076 4.320 0.003 0.000 0.219 101 A C 1.876 179.488 177.584 0.046 0.000 1.176 101 A CA 2.009 54.085 52.037 0.064 0.000 0.631 101 A CB -0.529 18.511 19.000 0.066 0.000 0.814 101 A HN 0.349 nan 8.150 nan 0.000 0.446 102 D N -0.008 120.417 120.400 0.041 0.000 2.218 102 D HA -0.122 4.519 4.640 0.003 0.000 0.204 102 D C 1.593 177.906 176.300 0.022 0.000 0.976 102 D CA 1.562 55.579 54.000 0.027 0.000 0.853 102 D CB -0.258 40.555 40.800 0.021 0.000 0.939 102 D HN 0.769 nan 8.370 nan 0.000 0.481 103 I N -4.416 116.170 120.570 0.027 0.000 3.941 103 I HA 0.390 4.562 4.170 0.003 0.000 0.335 103 I C 0.924 177.062 176.117 0.035 0.000 1.402 103 I CA 0.063 61.377 61.300 0.024 0.000 1.112 103 I CB 0.157 38.168 38.000 0.017 0.000 1.043 103 I HN -0.067 nan 8.210 nan 0.000 0.395 104 G N 2.144 110.966 108.800 0.037 0.000 2.198 104 G HA2 -0.250 3.712 3.960 0.003 0.000 0.257 104 G HA3 -0.250 3.712 3.960 0.003 0.000 0.257 104 G C -0.049 174.874 174.900 0.039 0.000 1.042 104 G CA -0.069 45.051 45.100 0.034 0.000 0.791 104 G HN 0.594 nan 8.290 nan 0.000 0.502 105 R N -1.243 119.291 120.500 0.057 0.000 2.854 105 R HA 0.821 5.163 4.340 0.003 0.000 0.271 105 R C -0.516 175.814 176.300 0.051 0.000 0.994 105 R CA -1.040 55.095 56.100 0.059 0.000 0.945 105 R CB 1.605 31.979 30.300 0.124 0.000 1.194 105 R HN 0.067 nan 8.270 nan 0.000 0.476 106 K N 0.922 121.322 120.400 -0.001 0.000 2.469 106 K HA 0.424 4.746 4.320 0.003 0.000 0.254 106 K C -1.280 175.216 176.600 -0.173 0.000 0.939 106 K CA -0.580 55.685 56.287 -0.037 0.000 0.812 106 K CB 1.546 34.030 32.500 -0.027 0.000 1.301 106 K HN 0.408 nan 8.250 nan 0.000 0.433 107 L N 3.157 124.189 121.223 -0.318 0.000 2.439 107 L HA 0.133 4.475 4.340 0.003 0.000 0.269 107 L C 0.689 177.152 176.870 -0.678 0.000 1.179 107 L CA 0.084 54.617 54.840 -0.511 0.000 0.828 107 L CB 0.629 42.301 42.059 -0.646 0.000 1.106 107 L HN 0.757 nan 8.230 nan 0.000 0.467 108 D N 0.859 120.928 120.400 -0.552 0.000 2.355 108 D HA 0.030 4.671 4.640 0.003 0.000 0.233 108 D C -0.507 175.403 176.300 -0.649 0.000 0.997 108 D CA 1.419 55.041 54.000 -0.631 0.000 0.920 108 D CB 0.373 40.785 40.800 -0.648 0.000 1.063 108 D HN 0.228 nan 8.370 nan 0.000 0.465 109 Y N -0.446 119.710 120.300 -0.239 0.000 2.524 109 Y HA 0.413 4.965 4.550 0.002 0.000 0.347 109 Y C -0.374 175.422 175.900 -0.173 0.000 1.005 109 Y CA -1.095 56.917 58.100 -0.147 0.000 1.025 109 Y CB 2.118 40.514 38.460 -0.107 0.000 1.275 109 Y HN -0.384 nan 8.280 nan 0.000 0.460 110 V N 4.752 124.700 119.914 0.056 0.000 2.326 110 V HA 0.371 4.493 4.120 0.003 0.000 0.281 110 V C -0.256 175.843 176.094 0.009 0.000 1.015 110 V CA -0.673 61.568 62.300 -0.099 0.000 0.823 110 V CB 0.700 32.279 31.823 -0.407 0.000 1.009 110 V HN 0.564 nan 8.190 nan 0.000 0.436 111 I N 4.905 125.486 120.570 0.018 0.000 2.322 111 I HA 0.251 4.422 4.170 0.003 0.000 0.292 111 I C 0.064 176.236 176.117 0.091 0.000 1.060 111 I CA -0.329 60.987 61.300 0.026 0.000 1.309 111 I CB 0.441 38.438 38.000 -0.005 0.000 1.415 111 I HN 0.620 nan 8.210 nan 0.000 0.492 112 H N 8.033 127.101 119.070 -0.004 0.000 2.640 112 H HA 0.437 4.995 4.556 0.003 0.000 0.297 112 H C -0.609 174.723 175.328 0.006 0.000 1.073 112 H CA -0.645 55.412 56.048 0.015 0.000 1.305 112 H CB 0.558 30.341 29.762 0.035 0.000 1.404 112 H HN 0.455 nan 8.280 nan 0.000 0.459 113 I N 4.934 125.419 120.570 -0.143 0.000 2.291 113 I HA 0.063 4.234 4.170 0.003 0.000 0.292 113 I C 0.074 175.987 176.117 -0.340 0.000 1.064 113 I CA -0.304 60.873 61.300 -0.205 0.000 1.269 113 I CB 0.353 38.311 38.000 -0.070 0.000 1.418 113 I HN 0.581 nan 8.210 nan 0.000 0.485 114 D N 6.475 126.606 120.400 -0.449 0.000 2.249 114 D HA 0.495 5.137 4.640 0.003 0.000 0.246 114 D C -0.869 175.344 176.300 -0.145 0.000 1.114 114 D CA -0.001 53.791 54.000 -0.347 0.000 0.854 114 D CB 1.446 42.039 40.800 -0.345 0.000 1.132 114 D HN 0.109 nan 8.370 nan 0.000 0.461 115 V N 4.070 123.941 119.914 -0.073 0.000 2.932 115 V HA 0.384 4.505 4.120 0.003 0.000 0.307 115 V C 0.257 176.346 176.094 -0.008 0.000 1.147 115 V CA -1.003 61.271 62.300 -0.044 0.000 0.951 115 V CB 2.205 34.004 31.823 -0.042 0.000 1.031 115 V HN 0.474 nan 8.190 nan 0.000 0.426 116 R N 1.642 122.138 120.500 -0.005 0.000 2.679 116 R HA 0.142 4.484 4.340 0.003 0.000 0.268 116 R C 1.232 177.547 176.300 0.025 0.000 1.044 116 R CA -0.008 56.100 56.100 0.013 0.000 1.105 116 R CB 0.518 30.825 30.300 0.011 0.000 0.989 116 R HN 0.723 nan 8.270 nan 0.000 0.447 117 Q N 1.004 120.824 119.800 0.033 0.000 2.135 117 Q HA -0.215 4.127 4.340 0.003 0.000 0.204 117 Q C 0.965 176.993 176.000 0.045 0.000 0.981 117 Q CA 1.429 57.256 55.803 0.040 0.000 0.856 117 Q CB 0.082 28.844 28.738 0.039 0.000 0.902 117 Q HN 0.579 nan 8.270 nan 0.000 0.425 118 D N -0.153 120.273 120.400 0.042 0.000 2.144 118 D HA -0.119 4.522 4.640 0.003 0.000 0.199 118 D C 1.936 178.277 176.300 0.068 0.000 0.984 118 D CA 0.909 54.939 54.000 0.051 0.000 0.834 118 D CB 0.019 40.845 40.800 0.044 0.000 0.955 118 D HN 0.069 nan 8.370 nan 0.000 0.465 119 V N 1.070 121.020 119.914 0.060 0.000 2.358 119 V HA -0.182 3.939 4.120 0.003 0.000 0.246 119 V C 2.671 178.820 176.094 0.091 0.000 1.047 119 V CA 0.904 63.248 62.300 0.074 0.000 1.035 119 V CB -0.422 31.410 31.823 0.015 0.000 0.658 119 V HN 0.186 nan 8.190 nan 0.000 0.452 120 L N -0.869 120.394 121.223 0.066 0.000 2.042 120 L HA -0.263 4.079 4.340 0.003 0.000 0.210 120 L C 2.563 179.496 176.870 0.105 0.000 1.076 120 L CA 2.007 56.893 54.840 0.077 0.000 0.749 120 L CB -0.598 41.497 42.059 0.061 0.000 0.893 120 L HN 0.391 nan 8.230 nan 0.000 0.432 121 M N -0.075 119.581 119.600 0.094 0.000 2.108 121 M HA -0.212 4.269 4.480 0.003 0.000 0.261 121 M C 2.113 178.487 176.300 0.124 0.000 1.066 121 M CA 1.806 57.161 55.300 0.091 0.000 1.107 121 M CB -0.325 32.317 32.600 0.071 0.000 1.356 121 M HN 0.073 nan 8.290 nan 0.000 0.406 122 E N -0.128 120.170 120.200 0.163 0.000 2.107 122 E HA -0.120 4.232 4.350 0.003 0.000 0.191 122 E C 2.203 179.039 176.600 0.393 0.000 0.982 122 E CA 0.810 57.344 56.400 0.223 0.000 0.809 122 E CB -0.449 29.398 29.700 0.245 0.000 0.756 122 E HN 0.508 nan 8.360 nan 0.000 0.459 123 R N 0.523 121.256 120.500 0.387 0.000 2.096 123 R HA -0.106 4.236 4.340 0.003 0.000 0.240 123 R C 2.553 179.095 176.300 0.404 0.000 1.139 123 R CA 0.975 57.330 56.100 0.426 0.000 0.952 123 R CB -0.783 29.637 30.300 0.200 0.000 0.854 123 R HN 0.250 nan 8.270 nan 0.000 0.436 124 L N -0.025 121.332 121.223 0.224 0.000 2.068 124 L HA -0.080 4.262 4.340 0.003 0.000 0.204 124 L C 2.637 179.544 176.870 0.062 0.000 1.076 124 L CA 1.580 56.498 54.840 0.129 0.000 0.753 124 L CB -0.878 41.237 42.059 0.094 0.000 0.910 124 L HN 0.289 nan 8.230 nan 0.000 0.439 125 T N -2.975 111.614 114.554 0.058 0.000 2.881 125 T HA -0.093 4.259 4.350 0.003 0.000 0.270 125 T C 1.660 176.305 174.700 -0.092 0.000 1.068 125 T CA 1.109 63.206 62.100 -0.004 0.000 1.131 125 T CB -0.552 68.322 68.868 0.010 0.000 0.871 125 T HN 0.385 nan 8.240 nan 0.000 0.479 126 G N 0.666 109.364 108.800 -0.169 0.000 3.042 126 G HA2 0.165 4.126 3.960 0.003 0.000 0.212 126 G HA3 0.165 4.126 3.960 0.003 0.000 0.212 126 G C 0.583 175.011 174.900 -0.787 0.000 1.166 126 G CA -0.714 44.072 45.100 -0.522 0.000 0.767 126 G HN 0.606 nan 8.290 nan 0.000 0.546 127 R N 0.844 121.086 120.500 -0.429 0.000 2.491 127 R HA 0.337 4.679 4.340 0.003 0.000 0.283 127 R C -0.529 175.649 176.300 -0.203 0.000 1.072 127 R CA -0.127 55.823 56.100 -0.250 0.000 1.048 127 R CB 0.384 30.660 30.300 -0.039 0.000 0.983 127 R HN -0.099 nan 8.270 nan 0.000 0.450 128 R N 4.782 125.195 120.500 -0.145 0.000 2.628 128 R HA 0.465 4.806 4.340 0.003 0.000 0.288 128 R C -0.826 175.450 176.300 -0.041 0.000 0.980 128 R CA -0.785 55.240 56.100 -0.125 0.000 0.891 128 R CB 1.582 31.822 30.300 -0.100 0.000 1.188 128 R HN 0.635 nan 8.270 nan 0.000 0.450 129 I N 0.656 121.115 120.570 -0.186 0.000 2.646 129 I HA 0.313 4.484 4.170 0.003 0.000 0.299 129 I C 0.195 176.335 176.117 0.039 0.000 1.036 129 I CA -1.012 60.235 61.300 -0.089 0.000 1.074 129 I CB 2.372 40.231 38.000 -0.236 0.000 1.258 129 I HN 0.475 nan 8.210 nan 0.000 0.430 130 C N 5.461 124.877 119.300 0.194 0.000 2.576 130 C HA 0.173 4.635 4.460 0.003 0.000 0.401 130 C C 1.996 177.166 174.990 0.299 0.000 1.314 130 C CA -0.215 58.947 59.018 0.239 0.000 1.855 130 C CB -0.156 27.722 27.740 0.230 0.000 2.537 130 C HN 0.928 nan 8.230 nan 0.000 0.578 131 R N 3.478 124.178 120.500 0.334 0.000 2.189 131 R HA -0.065 4.276 4.340 0.003 0.000 0.223 131 R C 1.823 178.189 176.300 0.110 0.000 1.092 131 R CA 1.799 58.030 56.100 0.218 0.000 0.989 131 R CB -0.082 30.208 30.300 -0.016 0.000 0.876 131 R HN 0.832 nan 8.270 nan 0.000 0.457 132 N N -0.841 117.921 118.700 0.104 0.000 2.182 132 N HA -0.102 4.640 4.740 0.003 0.000 0.186 132 N C 1.757 177.311 175.510 0.075 0.000 1.036 132 N CA 1.253 54.345 53.050 0.070 0.000 0.850 132 N CB 0.093 38.615 38.487 0.059 0.000 1.010 132 N HN 0.355 nan 8.380 nan 0.000 0.432 133 C N -1.156 118.199 119.300 0.092 0.000 3.183 133 C HA 0.597 5.059 4.460 0.003 0.000 0.285 133 C C 1.528 176.568 174.990 0.083 0.000 1.313 133 C CA -0.043 59.022 59.018 0.079 0.000 1.711 133 C CB -0.242 27.543 27.740 0.074 0.000 2.135 133 C HN 0.535 nan 8.230 nan 0.000 0.651 134 G N 1.192 110.059 108.800 0.111 0.000 2.162 134 G HA2 0.040 4.002 3.960 0.003 0.000 0.260 134 G HA3 0.040 4.002 3.960 0.003 0.000 0.260 134 G C 0.371 175.315 174.900 0.073 0.000 0.976 134 G CA 0.409 45.570 45.100 0.102 0.000 0.655 134 G HN 1.648 nan 8.290 nan 0.000 0.533 135 A N -0.069 122.799 122.820 0.080 0.000 2.498 135 A HA 0.582 4.904 4.320 0.003 0.000 0.239 135 A C 0.737 178.301 177.584 -0.034 0.000 1.068 135 A CA 1.468 53.501 52.037 -0.006 0.000 0.766 135 A CB 0.325 19.330 19.000 0.009 0.000 1.003 135 A HN 0.804 nan 8.150 nan 0.000 0.497 136 T N 2.024 116.470 114.554 -0.179 0.000 2.824 136 T HA 0.612 4.964 4.350 0.003 0.000 0.280 136 T C -0.984 173.571 174.700 -0.242 0.000 0.995 136 T CA 0.228 62.273 62.100 -0.091 0.000 1.009 136 T CB 0.433 69.306 68.868 0.008 0.000 0.955 136 T HN 0.475 nan 8.240 nan 0.000 0.452 137 Y N 0.377 120.720 120.300 0.072 0.000 2.698 137 Y HA 0.589 5.139 4.550 0.000 0.000 0.332 137 Y C 0.112 175.841 175.900 -0.286 0.000 1.119 137 Y CA -1.171 56.913 58.100 -0.027 0.000 1.109 137 Y CB 1.502 39.938 38.460 -0.039 0.000 1.308 137 Y HN 0.552 nan 8.280 nan 0.000 0.499 138 H N 1.312 120.092 119.070 -0.483 0.000 3.017 138 H HA 0.240 4.797 4.556 0.002 0.000 0.340 138 H C -0.312 174.861 175.328 -0.257 0.000 1.014 138 H CA -0.469 55.340 56.048 -0.399 0.000 1.341 138 H CB 1.786 31.259 29.762 -0.482 0.000 1.739 138 H HN 0.575 nan 8.280 nan 0.000 0.506 139 L N 4.693 125.717 121.223 -0.331 0.000 2.127 139 L HA -0.168 4.174 4.340 0.003 0.000 0.211 139 L C 1.924 178.745 176.870 -0.080 0.000 1.089 139 L CA 1.249 55.985 54.840 -0.173 0.000 0.757 139 L CB -0.515 41.414 42.059 -0.216 0.000 0.899 139 L HN 0.641 nan 8.230 nan 0.000 0.434 140 I N -2.425 118.146 120.570 0.002 0.000 2.681 140 I HA -0.069 4.102 4.170 0.003 0.000 0.247 140 I C 2.224 178.198 176.117 -0.239 0.000 1.091 140 I CA 0.933 62.076 61.300 -0.261 0.000 1.442 140 I CB -1.086 36.485 38.000 -0.716 0.000 1.219 140 I HN 0.056 nan 8.210 nan 0.000 0.451 141 F N 1.084 121.091 119.950 0.094 0.000 2.416 141 F HA -0.042 4.486 4.527 0.001 0.000 0.296 141 F C 0.722 176.643 175.800 0.202 0.000 1.099 141 F CA 0.423 58.444 58.000 0.034 0.000 1.427 141 F CB -0.770 38.156 39.000 -0.125 0.000 1.079 141 F HN 0.370 nan 8.300 nan 0.000 0.536 142 H N -3.047 116.190 119.070 0.279 0.000 2.826 142 H HA 0.326 4.884 4.556 0.004 0.000 0.255 142 H C -3.318 172.160 175.328 0.250 0.000 1.427 142 H CA -2.160 54.018 56.048 0.217 0.000 1.521 142 H CB -0.066 29.801 29.762 0.175 0.000 1.934 142 H HN -0.208 nan 8.280 nan 0.000 0.644 143 P HA 0.184 nan 4.420 nan 0.000 0.274 143 P C -2.271 175.104 177.300 0.125 0.000 1.237 143 P CA -1.222 61.929 63.100 0.086 0.000 0.793 143 P CB 1.464 33.179 31.700 0.024 0.000 0.977 144 P HA 0.102 nan 4.420 nan 0.000 0.275 144 P C 0.579 177.848 177.300 -0.051 0.000 1.266 144 P CA -0.239 62.757 63.100 -0.174 0.000 0.793 144 P CB 0.491 31.850 31.700 -0.568 0.000 1.074 145 A N 0.648 123.453 122.820 -0.025 0.000 1.898 145 A HA -0.067 4.254 4.320 0.003 0.000 0.216 145 A C 1.095 178.661 177.584 -0.030 0.000 1.181 145 A CA 1.515 53.549 52.037 -0.005 0.000 0.620 145 A CB -0.457 18.550 19.000 0.011 0.000 0.819 145 A HN 0.395 nan 8.150 nan 0.000 0.442 146 K N -0.057 120.308 120.400 -0.059 0.000 2.270 146 K HA 0.449 4.771 4.320 0.003 0.000 0.255 146 K C -3.075 173.471 176.600 -0.090 0.000 0.936 146 K CA -2.535 53.717 56.287 -0.058 0.000 0.809 146 K CB 1.409 33.882 32.500 -0.046 0.000 1.131 146 K HN -0.038 nan 8.250 nan 0.000 0.427 147 P HA 0.000 nan 4.420 nan 0.000 0.265 147 P C 0.659 177.905 177.300 -0.089 0.000 1.193 147 P CA 0.724 63.773 63.100 -0.086 0.000 0.765 147 P CB 0.446 32.111 31.700 -0.060 0.000 0.823 148 G N 1.245 109.980 108.800 -0.108 0.000 2.189 148 G HA2 -0.220 3.742 3.960 0.003 0.000 0.267 148 G HA3 -0.220 3.742 3.960 0.003 0.000 0.267 148 G C 0.031 174.878 174.900 -0.089 0.000 0.975 148 G CA 0.142 45.191 45.100 -0.086 0.000 0.644 148 G HN 0.543 nan 8.290 nan 0.000 0.537 149 V N 0.460 120.297 119.914 -0.128 0.000 2.555 149 V HA 0.554 4.675 4.120 0.003 0.000 0.302 149 V C 0.893 176.875 176.094 -0.187 0.000 1.038 149 V CA -0.663 61.572 62.300 -0.109 0.000 0.887 149 V CB 1.658 33.439 31.823 -0.071 0.000 0.991 149 V HN 0.602 nan 8.190 nan 0.000 0.434 150 C N 4.047 123.281 119.300 -0.110 0.000 2.576 150 C HA 0.205 4.666 4.460 0.003 0.000 0.401 150 C C 1.714 176.714 174.990 0.017 0.000 1.314 150 C CA -0.204 58.773 59.018 -0.067 0.000 1.855 150 C CB -0.533 27.272 27.740 0.108 0.000 2.537 150 C HN 0.972 nan 8.230 nan 0.000 0.578 151 D N 3.116 123.565 120.400 0.082 0.000 2.144 151 D HA -0.099 4.542 4.640 0.003 0.000 0.199 151 D C 1.829 178.202 176.300 0.121 0.000 0.984 151 D CA 1.562 55.632 54.000 0.117 0.000 0.834 151 D CB 0.074 40.997 40.800 0.205 0.000 0.955 151 D HN 0.637 nan 8.370 nan 0.000 0.465 152 K N -0.134 120.365 120.400 0.165 0.000 2.031 152 K HA -0.037 4.285 4.320 0.003 0.000 0.205 152 K C 2.107 178.754 176.600 0.077 0.000 1.049 152 K CA 1.222 57.575 56.287 0.110 0.000 0.939 152 K CB -0.154 32.413 32.500 0.112 0.000 0.717 152 K HN 0.381 nan 8.250 nan 0.000 0.438 153 C N -3.296 116.051 119.300 0.080 0.000 3.724 153 C HA 0.601 5.062 4.460 0.003 0.000 0.327 153 C C 1.446 176.461 174.990 0.042 0.000 1.490 153 C CA -0.096 58.955 59.018 0.056 0.000 1.825 153 C CB 0.157 27.932 27.740 0.058 0.000 2.613 153 C HN 0.559 nan 8.230 nan 0.000 0.692 154 G N 0.912 109.735 108.800 0.039 0.000 2.176 154 G HA2 0.048 4.009 3.960 0.003 0.000 0.253 154 G HA3 0.048 4.009 3.960 0.003 0.000 0.253 154 G C 0.574 175.485 174.900 0.019 0.000 0.979 154 G CA 0.311 45.423 45.100 0.020 0.000 0.641 154 G HN 1.304 nan 8.290 nan 0.000 0.530 155 G N -0.406 108.416 108.800 0.037 0.000 2.667 155 G HA2 0.428 4.390 3.960 0.003 0.000 0.250 155 G HA3 0.428 4.390 3.960 0.003 0.000 0.250 155 G C 0.086 175.009 174.900 0.038 0.000 1.212 155 G CA 0.360 45.486 45.100 0.043 0.000 0.874 155 G HN 0.586 nan 8.290 nan 0.000 0.561 156 E N -0.119 120.109 120.200 0.047 0.000 2.316 156 E HA 0.191 4.543 4.350 0.003 0.000 0.275 156 E C -0.142 176.526 176.600 0.113 0.000 1.029 156 E CA -0.325 56.106 56.400 0.052 0.000 0.871 156 E CB 0.449 30.173 29.700 0.040 0.000 1.022 156 E HN 0.235 nan 8.360 nan 0.000 0.418 157 L N 5.338 126.607 121.223 0.077 0.000 2.334 157 L HA 0.362 4.704 4.340 0.003 0.000 0.277 157 L C -0.411 176.563 176.870 0.173 0.000 1.075 157 L CA -0.763 54.135 54.840 0.097 0.000 0.804 157 L CB 0.430 42.466 42.059 -0.037 0.000 1.174 157 L HN 0.591 nan 8.230 nan 0.000 0.438 158 Y N 0.221 120.522 120.300 0.003 0.000 2.644 158 Y HA 0.488 5.040 4.550 0.003 0.000 0.338 158 Y C -0.863 175.037 175.900 0.001 0.000 1.119 158 Y CA -1.455 56.644 58.100 -0.003 0.000 1.060 158 Y CB 1.244 39.706 38.460 0.004 0.000 1.294 158 Y HN 0.518 nan 8.280 nan 0.000 0.472 159 Q N 2.589 122.340 119.800 -0.082 0.000 2.278 159 Q HA 0.375 4.717 4.340 0.003 0.000 0.257 159 Q C -0.478 175.463 176.000 -0.099 0.000 0.928 159 Q CA -0.874 54.837 55.803 -0.152 0.000 0.932 159 Q CB 1.101 29.811 28.738 -0.046 0.000 1.221 159 Q HN 0.839 nan 8.270 nan 0.000 0.434 160 R N 2.018 122.407 120.500 -0.185 0.000 2.638 160 R HA -0.046 4.296 4.340 0.003 0.000 0.268 160 R C 0.943 177.280 176.300 0.063 0.000 1.006 160 R CA 0.757 56.846 56.100 -0.019 0.000 1.088 160 R CB 0.481 30.763 30.300 -0.030 0.000 0.950 160 R HN 0.908 nan 8.270 nan 0.000 0.419 161 A N 3.052 125.939 122.820 0.112 0.000 1.986 161 A HA -0.210 4.111 4.320 0.003 0.000 0.220 161 A C 1.244 178.860 177.584 0.054 0.000 1.171 161 A CA 1.998 54.085 52.037 0.083 0.000 0.640 161 A CB -0.325 18.724 19.000 0.081 0.000 0.811 161 A HN 0.910 nan 8.150 nan 0.000 0.451 162 D N -1.248 119.183 120.400 0.052 0.000 2.339 162 D HA 0.003 4.645 4.640 0.003 0.000 0.217 162 D C 0.076 176.398 176.300 0.037 0.000 1.050 162 D CA 0.358 54.384 54.000 0.044 0.000 0.856 162 D CB -0.319 40.512 40.800 0.052 0.000 0.922 162 D HN 0.252 nan 8.370 nan 0.000 0.518 163 D N 0.498 120.914 120.400 0.027 0.000 2.340 163 D HA 0.002 4.644 4.640 0.003 0.000 0.220 163 D C 0.105 176.413 176.300 0.012 0.000 1.039 163 D CA -0.038 53.972 54.000 0.017 0.000 0.866 163 D CB -0.270 40.526 40.800 -0.006 0.000 0.913 163 D HN 0.510 nan 8.370 nan 0.000 0.523 164 N N 0.109 118.818 118.700 0.016 0.000 2.482 164 N HA -0.029 4.713 4.740 0.003 0.000 0.260 164 N C 0.993 176.513 175.510 0.017 0.000 1.236 164 N CA -0.387 52.670 53.050 0.012 0.000 0.938 164 N CB 1.236 39.731 38.487 0.014 0.000 1.128 164 N HN -0.164 nan 8.380 nan 0.000 0.448 165 E N 0.964 121.173 120.200 0.014 0.000 2.086 165 E HA -0.354 3.997 4.350 0.003 0.000 0.200 165 E C 1.680 178.292 176.600 0.020 0.000 1.012 165 E CA 1.766 58.177 56.400 0.019 0.000 0.812 165 E CB -0.304 29.405 29.700 0.015 0.000 0.743 165 E HN 0.784 nan 8.360 nan 0.000 0.453 166 A N 0.016 122.846 122.820 0.017 0.000 1.902 166 A HA -0.155 4.167 4.320 0.003 0.000 0.217 166 A C 2.366 179.962 177.584 0.020 0.000 1.181 166 A CA 2.026 54.073 52.037 0.017 0.000 0.623 166 A CB -0.809 18.198 19.000 0.012 0.000 0.818 166 A HN 0.343 nan 8.150 nan 0.000 0.443 167 T N -0.446 114.121 114.554 0.022 0.000 2.821 167 T HA -0.075 4.276 4.350 0.003 0.000 0.267 167 T C 1.843 176.563 174.700 0.032 0.000 1.046 167 T CA 1.369 63.485 62.100 0.026 0.000 1.139 167 T CB -0.339 68.545 68.868 0.027 0.000 0.871 167 T HN 0.139 nan 8.240 nan 0.000 0.454 168 V N 1.798 121.732 119.914 0.034 0.000 2.407 168 V HA -0.168 3.954 4.120 0.003 0.000 0.248 168 V C 2.898 179.016 176.094 0.039 0.000 1.055 168 V CA 1.638 63.962 62.300 0.040 0.000 1.049 168 V CB -1.177 30.672 31.823 0.043 0.000 0.662 168 V HN 0.529 nan 8.190 nan 0.000 0.455 169 A N 0.388 123.228 122.820 0.033 0.000 1.933 169 A HA -0.293 4.028 4.320 0.003 0.000 0.218 169 A C 2.069 179.671 177.584 0.031 0.000 1.175 169 A CA 2.391 54.447 52.037 0.031 0.000 0.628 169 A CB -0.794 18.221 19.000 0.026 0.000 0.814 169 A HN 0.620 nan 8.150 nan 0.000 0.444 170 N N -0.568 118.150 118.700 0.030 0.000 2.171 170 N HA -0.119 4.623 4.740 0.003 0.000 0.184 170 N C 1.849 177.381 175.510 0.037 0.000 1.021 170 N CA 1.503 54.572 53.050 0.030 0.000 0.854 170 N CB -0.249 38.255 38.487 0.028 0.000 0.994 170 N HN 0.487 nan 8.380 nan 0.000 0.426 171 R N -0.080 120.445 120.500 0.042 0.000 2.083 171 R HA -0.042 4.300 4.340 0.003 0.000 0.237 171 R C 2.187 178.516 176.300 0.048 0.000 1.137 171 R CA 1.280 57.409 56.100 0.048 0.000 0.951 171 R CB -0.475 29.858 30.300 0.054 0.000 0.851 171 R HN 0.279 nan 8.270 nan 0.000 0.434 172 L N 0.322 121.572 121.223 0.046 0.000 2.046 172 L HA -0.187 4.154 4.340 0.003 0.000 0.208 172 L C 2.617 179.511 176.870 0.040 0.000 1.077 172 L CA 1.399 56.267 54.840 0.046 0.000 0.747 172 L CB -0.410 41.676 42.059 0.045 0.000 0.896 172 L HN 0.316 nan 8.230 nan 0.000 0.432 173 E N 0.168 120.389 120.200 0.035 0.000 2.047 173 E HA -0.200 4.151 4.350 0.003 0.000 0.191 173 E C 2.203 178.819 176.600 0.027 0.000 0.987 173 E CA 1.755 58.172 56.400 0.029 0.000 0.799 173 E CB 0.108 29.823 29.700 0.026 0.000 0.752 173 E HN 0.387 nan 8.360 nan 0.000 0.449 174 V N -0.414 119.519 119.914 0.030 0.000 2.427 174 V HA -0.155 3.967 4.120 0.003 0.000 0.248 174 V C 1.809 177.918 176.094 0.025 0.000 1.051 174 V CA 1.853 64.170 62.300 0.028 0.000 1.048 174 V CB -0.643 31.201 31.823 0.034 0.000 0.666 174 V HN 0.216 nan 8.190 nan 0.000 0.456 175 N N -0.053 118.666 118.700 0.033 0.000 2.216 175 N HA -0.102 4.639 4.740 0.003 0.000 0.183 175 N C 1.873 177.400 175.510 0.028 0.000 1.017 175 N CA 1.846 54.916 53.050 0.033 0.000 0.861 175 N CB -0.196 38.319 38.487 0.048 0.000 0.986 175 N HN 0.508 nan 8.380 nan 0.000 0.428 176 M N 1.855 121.474 119.600 0.031 0.000 2.086 176 M HA -0.137 4.345 4.480 0.003 0.000 0.261 176 M C 1.503 177.812 176.300 0.014 0.000 1.067 176 M CA 1.616 56.933 55.300 0.028 0.000 1.116 176 M CB -0.268 32.351 32.600 0.031 0.000 1.348 176 M HN -0.052 nan 8.290 nan 0.000 0.407 177 K N -0.440 119.967 120.400 0.011 0.000 2.097 177 K HA -0.142 4.179 4.320 0.003 0.000 0.205 177 K C 2.105 178.699 176.600 -0.010 0.000 1.050 177 K CA 1.225 57.513 56.287 0.002 0.000 0.938 177 K CB -0.019 32.484 32.500 0.005 0.000 0.718 177 K HN 0.447 nan 8.250 nan 0.000 0.442 178 Q N -0.203 119.589 119.800 -0.012 0.000 2.165 178 Q HA 0.021 4.363 4.340 0.003 0.000 0.197 178 Q C 2.025 177.996 176.000 -0.047 0.000 0.952 178 Q CA 0.867 56.651 55.803 -0.031 0.000 0.848 178 Q CB 0.089 28.811 28.738 -0.027 0.000 0.931 178 Q HN 0.330 nan 8.270 nan 0.000 0.470 179 M N 0.365 119.948 119.600 -0.028 0.000 2.287 179 M HA -0.058 4.423 4.480 0.003 0.000 0.266 179 M C 1.445 177.721 176.300 -0.040 0.000 1.079 179 M CA 0.957 56.238 55.300 -0.032 0.000 1.146 179 M CB 0.123 32.724 32.600 0.000 0.000 1.374 179 M HN -0.085 nan 8.290 nan 0.000 0.435 180 K N 0.556 120.939 120.400 -0.027 0.000 2.103 180 K HA -0.104 4.217 4.320 0.003 0.000 0.207 180 K C -0.743 175.832 176.600 -0.042 0.000 1.048 180 K CA 1.330 57.595 56.287 -0.037 0.000 0.930 180 K CB -1.900 30.595 32.500 -0.008 0.000 0.716 180 K HN 0.343 nan 8.250 nan 0.000 0.444 181 P HA -0.051 nan 4.420 nan 0.000 0.225 181 P C 1.246 178.528 177.300 -0.029 0.000 1.148 181 P CA 0.748 63.829 63.100 -0.031 0.000 0.779 181 P CB 0.011 31.686 31.700 -0.042 0.000 0.780 182 L N -1.620 119.570 121.223 -0.054 0.000 2.275 182 L HA -0.113 4.228 4.340 0.003 0.000 0.215 182 L C 2.165 179.096 176.870 0.103 0.000 1.119 182 L CA 0.902 55.725 54.840 -0.029 0.000 0.790 182 L CB -0.753 41.303 42.059 -0.005 0.000 0.919 182 L HN -0.090 nan 8.230 nan 0.000 0.443 183 V N 0.248 120.169 119.914 0.012 0.000 2.295 183 V HA -0.342 3.779 4.120 0.003 0.000 0.246 183 V C 2.218 178.353 176.094 0.067 0.000 1.049 183 V CA 2.318 64.617 62.300 -0.002 0.000 1.024 183 V CB -0.423 31.331 31.823 -0.115 0.000 0.648 183 V HN 0.502 nan 8.190 nan 0.000 0.447 184 D N -0.683 119.742 120.400 0.043 0.000 2.097 184 D HA -0.233 4.409 4.640 0.003 0.000 0.197 184 D C 1.972 178.293 176.300 0.035 0.000 0.984 184 D CA 1.367 55.386 54.000 0.032 0.000 0.826 184 D CB -0.234 40.577 40.800 0.019 0.000 0.973 184 D HN 0.362 nan 8.370 nan 0.000 0.460 185 F N -0.282 119.585 119.950 -0.138 0.000 2.095 185 F HA -0.236 4.292 4.527 0.002 0.000 0.298 185 F C 1.604 177.244 175.800 -0.266 0.000 1.104 185 F CA 1.511 59.359 58.000 -0.252 0.000 1.232 185 F CB -0.357 38.399 39.000 -0.406 0.000 0.987 185 F HN 0.029 nan 8.300 nan 0.000 0.475 186 Y N 0.519 120.926 120.300 0.178 0.000 2.457 186 Y HA -0.024 4.528 4.550 0.004 0.000 0.292 186 Y C 2.305 178.170 175.900 -0.058 0.000 1.125 186 Y CA 0.985 59.123 58.100 0.063 0.000 1.254 186 Y CB -0.758 37.831 38.460 0.215 0.000 1.012 186 Y HN 0.194 nan 8.280 nan 0.000 0.555 187 E N -0.055 120.203 120.200 0.095 0.000 2.072 187 E HA -0.234 4.117 4.350 0.003 0.000 0.191 187 E C 1.946 178.512 176.600 -0.056 0.000 0.985 187 E CA 1.128 57.547 56.400 0.032 0.000 0.801 187 E CB -0.126 29.588 29.700 0.024 0.000 0.750 187 E HN 0.595 nan 8.360 nan 0.000 0.452 188 Q N 0.560 120.285 119.800 -0.125 0.000 2.124 188 Q HA -0.148 4.193 4.340 0.003 0.000 0.202 188 Q C 1.758 177.604 176.000 -0.257 0.000 0.977 188 Q CA 1.138 56.827 55.803 -0.191 0.000 0.850 188 Q CB -0.001 28.587 28.738 -0.250 0.000 0.901 188 Q HN 0.125 nan 8.270 nan 0.000 0.429 189 K N -1.063 119.113 120.400 -0.375 0.000 2.459 189 K HA 0.051 4.372 4.320 0.003 0.000 0.193 189 K C 0.977 177.285 176.600 -0.487 0.000 1.030 189 K CA 0.538 56.492 56.287 -0.554 0.000 1.026 189 K CB 0.532 32.461 32.500 -0.952 0.000 0.809 189 K HN 0.359 nan 8.250 nan 0.000 0.504 190 G N 0.908 109.572 108.800 -0.227 0.000 2.179 190 G HA2 -0.275 3.687 3.960 0.003 0.000 0.260 190 G HA3 -0.275 3.687 3.960 0.003 0.000 0.260 190 G C 0.493 175.477 174.900 0.140 0.000 0.977 190 G CA 0.304 45.379 45.100 -0.041 0.000 0.641 190 G HN 0.241 nan 8.290 nan 0.000 0.533 191 Y N -0.621 119.752 120.300 0.122 0.000 2.420 191 Y HA 0.428 4.980 4.550 0.003 0.000 0.292 191 Y C 1.939 177.916 175.900 0.129 0.000 1.119 191 Y CA -0.343 57.832 58.100 0.124 0.000 1.229 191 Y CB -0.471 38.033 38.460 0.073 0.000 1.026 191 Y HN 0.378 nan 8.280 nan 0.000 0.554 192 L N 2.140 123.521 121.223 0.263 0.000 2.453 192 L HA 0.204 4.546 4.340 0.003 0.000 0.272 192 L C -0.244 176.694 176.870 0.113 0.000 1.182 192 L CA 0.335 55.282 54.840 0.177 0.000 0.858 192 L CB 0.296 42.462 42.059 0.178 0.000 1.120 192 L HN -0.036 nan 8.230 nan 0.000 0.474 193 R N 3.987 124.526 120.500 0.065 0.000 2.538 193 R HA 0.411 4.753 4.340 0.003 0.000 0.292 193 R C -1.262 175.050 176.300 0.020 0.000 1.008 193 R CA -0.785 55.305 56.100 -0.017 0.000 0.896 193 R CB 1.421 31.616 30.300 -0.177 0.000 1.187 193 R HN 0.623 nan 8.270 nan 0.000 0.440 194 N N 2.963 121.675 118.700 0.020 0.000 2.498 194 N HA 0.429 5.170 4.740 0.003 0.000 0.287 194 N C -0.264 175.209 175.510 -0.062 0.000 1.097 194 N CA -0.309 52.748 53.050 0.012 0.000 0.973 194 N CB 1.676 40.187 38.487 0.041 0.000 1.153 194 N HN 0.348 nan 8.380 nan 0.000 0.472 195 I N 1.780 122.285 120.570 -0.108 0.000 2.498 195 I HA 0.154 4.325 4.170 0.003 0.000 0.290 195 I C 0.083 176.125 176.117 -0.125 0.000 1.032 195 I CA -0.729 60.509 61.300 -0.104 0.000 1.073 195 I CB 1.663 39.609 38.000 -0.090 0.000 1.251 195 I HN 0.368 nan 8.210 nan 0.000 0.426 196 N N 4.080 122.723 118.700 -0.095 0.000 2.399 196 N HA 0.167 4.909 4.740 0.003 0.000 0.259 196 N C 0.986 176.442 175.510 -0.089 0.000 1.160 196 N CA 0.091 53.087 53.050 -0.091 0.000 0.946 196 N CB 1.192 39.639 38.487 -0.068 0.000 1.156 196 N HN 0.795 nan 8.380 nan 0.000 0.489 197 G N 2.547 111.285 108.800 -0.102 0.000 2.920 197 G HA2 -0.053 3.908 3.960 0.003 0.000 0.208 197 G HA3 -0.053 3.908 3.960 0.003 0.000 0.208 197 G C 0.226 175.066 174.900 -0.100 0.000 1.159 197 G CA -0.096 44.948 45.100 -0.092 0.000 0.784 197 G HN 0.659 nan 8.290 nan 0.000 0.535 198 E N 0.775 120.916 120.200 -0.097 0.000 2.325 198 E HA 0.217 4.568 4.350 0.003 0.000 0.295 198 E C -0.007 176.532 176.600 -0.103 0.000 1.461 198 E CA 0.012 56.345 56.400 -0.112 0.000 1.698 198 E CB 0.143 29.790 29.700 -0.089 0.000 1.496 198 E HN 0.475 nan 8.360 nan 0.000 0.474 199 Q N 0.424 120.161 119.800 -0.105 0.000 2.605 199 Q HA 0.195 4.536 4.340 0.003 0.000 0.296 199 Q C -0.972 174.970 176.000 -0.096 0.000 1.056 199 Q CA -1.146 54.607 55.803 -0.084 0.000 0.778 199 Q CB 1.516 30.218 28.738 -0.061 0.000 1.497 199 Q HN 0.252 nan 8.270 nan 0.000 0.443 200 D N -0.714 119.643 120.400 -0.071 0.000 2.357 200 D HA 0.055 4.696 4.640 0.003 0.000 0.242 200 D C 0.802 177.067 176.300 -0.058 0.000 1.153 200 D CA -0.186 53.772 54.000 -0.069 0.000 0.918 200 D CB 0.776 41.550 40.800 -0.042 0.000 1.181 200 D HN 0.453 nan 8.370 nan 0.000 0.435 201 M N 0.289 119.847 119.600 -0.070 0.000 2.082 201 M HA -0.190 4.291 4.480 0.003 0.000 0.258 201 M C 1.697 177.998 176.300 0.001 0.000 1.069 201 M CA 1.513 56.777 55.300 -0.060 0.000 1.102 201 M CB -0.346 32.186 32.600 -0.113 0.000 1.336 201 M HN 0.483 nan 8.290 nan 0.000 0.404 202 E N 0.354 120.560 120.200 0.010 0.000 2.106 202 E HA -0.165 4.186 4.350 0.003 0.000 0.192 202 E C 1.866 178.517 176.600 0.084 0.000 0.984 202 E CA 1.159 57.604 56.400 0.074 0.000 0.806 202 E CB -0.383 29.343 29.700 0.044 0.000 0.750 202 E HN 0.287 nan 8.360 nan 0.000 0.458 203 K N 1.044 121.460 120.400 0.027 0.000 2.057 203 K HA -0.061 4.260 4.320 0.003 0.000 0.206 203 K C 2.014 178.617 176.600 0.005 0.000 1.050 203 K CA 0.828 57.117 56.287 0.004 0.000 0.935 203 K CB -0.488 32.001 32.500 -0.017 0.000 0.715 203 K HN -0.042 nan 8.250 nan 0.000 0.439 204 V N 0.824 120.747 119.914 0.015 0.000 2.343 204 V HA -0.190 3.932 4.120 0.003 0.000 0.247 204 V C 2.128 178.265 176.094 0.071 0.000 1.051 204 V CA 1.869 64.178 62.300 0.016 0.000 1.036 204 V CB -0.675 31.149 31.823 0.003 0.000 0.654 204 V HN 0.284 nan 8.190 nan 0.000 0.451 205 F N 1.585 121.504 119.950 -0.052 0.000 2.134 205 F HA -0.118 4.410 4.527 0.001 0.000 0.299 205 F C 2.279 178.061 175.800 -0.030 0.000 1.097 205 F CA 1.123 59.100 58.000 -0.039 0.000 1.264 205 F CB -0.740 38.237 39.000 -0.038 0.000 1.001 205 F HN 0.081 nan 8.300 nan 0.000 0.479 206 A N 0.000 122.752 122.820 -0.114 0.000 1.902 206 A HA -0.205 4.117 4.320 0.003 0.000 0.217 206 A C 1.990 179.458 177.584 -0.193 0.000 1.181 206 A CA 2.021 53.938 52.037 -0.201 0.000 0.623 206 A CB -1.018 17.932 19.000 -0.083 0.000 0.818 206 A HN 0.409 nan 8.150 nan 0.000 0.443 207 D N -0.036 120.289 120.400 -0.125 0.000 2.144 207 D HA -0.108 4.534 4.640 0.003 0.000 0.199 207 D C 1.813 178.025 176.300 -0.145 0.000 0.984 207 D CA 1.086 55.018 54.000 -0.115 0.000 0.834 207 D CB -0.313 40.438 40.800 -0.082 0.000 0.955 207 D HN 0.540 nan 8.370 nan 0.000 0.465 208 I N 0.285 120.760 120.570 -0.157 0.000 2.252 208 I HA -0.178 3.993 4.170 0.003 0.000 0.245 208 I C 2.532 178.523 176.117 -0.209 0.000 1.102 208 I CA 0.616 61.823 61.300 -0.155 0.000 1.385 208 I CB -0.051 37.910 38.000 -0.067 0.000 1.064 208 I HN -0.101 nan 8.210 nan 0.000 0.414 209 R N 0.833 121.118 120.500 -0.359 0.000 2.120 209 R HA -0.205 4.137 4.340 0.003 0.000 0.234 209 R C 2.060 178.261 176.300 -0.166 0.000 1.123 209 R CA 1.458 57.369 56.100 -0.315 0.000 0.975 209 R CB -0.400 29.574 30.300 -0.544 0.000 0.866 209 R HN 0.504 nan 8.270 nan 0.000 0.446 210 E N 0.298 120.398 120.200 -0.167 0.000 2.072 210 E HA -0.190 4.161 4.350 0.003 0.000 0.191 210 E C 1.988 178.527 176.600 -0.102 0.000 0.985 210 E CA 0.925 57.257 56.400 -0.113 0.000 0.801 210 E CB -0.104 29.530 29.700 -0.109 0.000 0.750 210 E HN 0.133 nan 8.360 nan 0.000 0.452 211 L N 0.926 122.063 121.223 -0.142 0.000 2.017 211 L HA -0.126 4.215 4.340 0.003 0.000 0.208 211 L C 2.157 178.947 176.870 -0.133 0.000 1.073 211 L CA 1.604 56.325 54.840 -0.198 0.000 0.745 211 L CB -0.369 41.510 42.059 -0.300 0.000 0.894 211 L HN 0.234 nan 8.230 nan 0.000 0.432 212 L N -0.579 120.601 121.223 -0.071 0.000 2.201 212 L HA -0.070 4.272 4.340 0.003 0.000 0.212 212 L C 2.504 179.419 176.870 0.076 0.000 1.105 212 L CA 0.896 55.760 54.840 0.041 0.000 0.775 212 L CB -1.407 40.653 42.059 0.001 0.000 0.913 212 L HN 0.486 nan 8.230 nan 0.000 0.440 213 G N 0.099 108.922 108.800 0.038 0.000 2.448 213 G HA2 -0.193 3.768 3.960 0.003 0.000 0.219 213 G HA3 -0.193 3.768 3.960 0.003 0.000 0.219 213 G C 1.580 176.507 174.900 0.045 0.000 1.127 213 G CA 0.693 45.818 45.100 0.041 0.000 0.766 213 G HN 0.487 nan 8.290 nan 0.000 0.552 214 G N 0.633 109.465 108.800 0.053 0.000 2.470 214 G HA2 -0.106 3.855 3.960 0.003 0.000 0.220 214 G HA3 -0.106 3.855 3.960 0.003 0.000 0.220 214 G C 1.693 176.642 174.900 0.082 0.000 1.121 214 G CA 0.394 45.535 45.100 0.068 0.000 0.766 214 G HN 0.442 nan 8.290 nan 0.000 0.553 215 L N 0.236 121.516 121.223 0.096 0.000 2.201 215 L HA 0.042 4.383 4.340 0.003 0.000 0.212 215 L C 3.107 179.982 176.870 0.008 0.000 1.105 215 L CA 0.877 55.733 54.840 0.026 0.000 0.775 215 L CB -0.066 41.982 42.059 -0.017 0.000 0.913 215 L HN 0.320 nan 8.230 nan 0.000 0.440 216 A N -1.107 121.731 122.820 0.030 0.000 2.178 216 A HA 0.059 4.380 4.320 0.003 0.000 0.211 216 A C 1.329 178.924 177.584 0.017 0.000 1.157 216 A CA 0.027 52.079 52.037 0.025 0.000 0.780 216 A CB -0.049 18.977 19.000 0.044 0.000 0.828 216 A HN 0.127 nan 8.150 nan 0.000 0.476 217 R N 0.000 120.512 120.500 0.019 0.000 2.786 217 R HA 0.000 4.342 4.340 0.003 0.000 0.208 217 R CA 0.000 56.108 56.100 0.014 0.000 0.921 217 R CB 0.000 30.310 30.300 0.016 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535