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 2vll_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.759 174.900 -0.235 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 2 S N -0.006 115.534 115.700 -0.267 0.000 2.614 2 S HA 0.695 5.165 4.470 0.000 0.000 0.265 2 S C -0.407 173.870 174.600 -0.538 0.000 1.303 2 S CA -0.437 57.621 58.200 -0.237 0.000 1.000 2 S CB 0.614 63.746 63.200 -0.113 0.000 0.935 2 S HN 0.548 nan 8.310 nan 0.000 0.551 3 H N -0.082 118.989 119.070 0.002 0.000 2.946 3 H HA 0.634 5.190 4.556 -0.000 0.000 0.365 3 H C -0.723 174.598 175.328 -0.013 0.000 1.197 3 H CA -0.675 55.354 56.048 -0.032 0.000 1.131 3 H CB 1.915 31.600 29.762 -0.128 0.000 1.849 3 H HN 0.704 nan 8.280 nan 0.000 0.555 4 S N 0.869 116.657 115.700 0.146 0.000 2.556 4 S HA 0.577 5.047 4.470 0.000 0.000 0.271 4 S C -0.723 173.966 174.600 0.149 0.000 1.135 4 S CA -0.974 57.300 58.200 0.124 0.000 0.858 4 S CB 2.698 65.950 63.200 0.087 0.000 1.114 4 S HN 0.586 nan 8.310 nan 0.000 0.468 5 M N 2.079 121.781 119.600 0.170 0.000 2.311 5 M HA 0.598 5.078 4.480 0.000 0.000 0.325 5 M C -1.353 175.034 176.300 0.145 0.000 1.061 5 M CA -0.362 55.057 55.300 0.198 0.000 0.957 5 M CB 1.490 34.251 32.600 0.269 0.000 1.646 5 M HN 0.885 nan 8.290 nan 0.000 0.434 6 R N 3.168 123.688 120.500 0.035 0.000 2.673 6 R HA 0.511 4.851 4.340 0.000 0.000 0.281 6 R C -2.054 173.962 176.300 -0.473 0.000 0.991 6 R CA -0.658 55.328 56.100 -0.190 0.000 0.896 6 R CB 2.264 32.410 30.300 -0.256 0.000 1.201 6 R HN 0.601 nan 8.270 nan 0.000 0.457 7 Y N 1.557 121.545 120.300 -0.521 0.000 2.393 7 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 7 Y C -0.590 174.666 175.900 -1.074 0.000 0.988 7 Y CA -0.596 57.086 58.100 -0.697 0.000 1.078 7 Y CB 1.483 39.511 38.460 -0.720 0.000 1.203 7 Y HN 0.391 nan 8.280 nan 0.000 0.453 8 F N 3.455 123.060 119.950 -0.575 0.000 2.518 8 F HA 0.599 5.126 4.527 -0.000 0.000 0.323 8 F C -1.172 174.190 175.800 -0.729 0.000 1.129 8 F CA -1.020 56.717 58.000 -0.438 0.000 0.920 8 F CB 1.198 40.068 39.000 -0.216 0.000 1.160 8 F HN 0.204 nan 8.300 nan 0.000 0.440 9 F N 0.640 120.591 119.950 0.003 0.000 2.540 9 F HA 0.669 5.196 4.527 0.000 0.000 0.317 9 F C -0.171 175.525 175.800 -0.172 0.000 1.104 9 F CA -0.859 57.035 58.000 -0.177 0.000 0.913 9 F CB 2.482 41.408 39.000 -0.123 0.000 1.170 9 F HN 0.222 nan 8.300 nan 0.000 0.450 10 T N 1.435 115.925 114.554 -0.107 0.000 2.879 10 T HA 0.526 4.876 4.350 0.000 0.000 0.290 10 T C -0.831 173.875 174.700 0.010 0.000 0.993 10 T CA -0.816 61.267 62.100 -0.028 0.000 0.975 10 T CB 1.604 70.451 68.868 -0.037 0.000 0.981 10 T HN 0.459 nan 8.240 nan 0.000 0.439 11 S N 2.027 117.807 115.700 0.134 0.000 2.502 11 S HA 0.713 5.183 4.470 0.000 0.000 0.304 11 S C -0.675 174.039 174.600 0.190 0.000 1.097 11 S CA -0.666 57.680 58.200 0.244 0.000 1.045 11 S CB 1.318 64.724 63.200 0.343 0.000 1.019 11 S HN 0.529 nan 8.310 nan 0.000 0.481 12 V N 3.290 123.301 119.914 0.161 0.000 2.482 12 V HA 0.457 4.577 4.120 0.000 0.000 0.295 12 V C 0.143 176.307 176.094 0.117 0.000 1.026 12 V CA -0.958 61.413 62.300 0.118 0.000 0.856 12 V CB 1.752 33.614 31.823 0.065 0.000 1.001 12 V HN 0.955 nan 8.190 nan 0.000 0.424 13 S N 4.941 120.718 115.700 0.127 0.000 2.585 13 S HA 0.562 5.032 4.470 0.000 0.000 0.273 13 S C 0.022 174.664 174.600 0.070 0.000 1.339 13 S CA -0.671 57.597 58.200 0.113 0.000 1.028 13 S CB 0.768 64.058 63.200 0.149 0.000 0.906 13 S HN 0.732 nan 8.310 nan 0.000 0.528 14 R N 1.258 121.795 120.500 0.061 0.000 2.644 14 R HA 0.303 4.643 4.340 0.000 0.000 0.271 14 R C -3.061 173.261 176.300 0.037 0.000 1.687 14 R CA -1.531 54.592 56.100 0.038 0.000 1.655 14 R CB 0.740 31.061 30.300 0.035 0.000 1.285 14 R HN 0.455 nan 8.270 nan 0.000 0.643 15 P HA -0.026 nan 4.420 nan 0.000 0.264 15 P C 0.851 178.167 177.300 0.027 0.000 1.183 15 P CA 0.962 64.085 63.100 0.039 0.000 0.763 15 P CB 0.723 32.449 31.700 0.043 0.000 0.807 16 G N 1.886 110.701 108.800 0.025 0.000 2.203 16 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 16 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 16 G C 0.681 175.590 174.900 0.016 0.000 1.012 16 G CA 0.489 45.600 45.100 0.019 0.000 0.749 16 G HN 0.876 nan 8.290 nan 0.000 0.512 17 R N -0.898 119.614 120.500 0.019 0.000 2.592 17 R HA 0.753 5.093 4.340 0.000 0.000 0.439 17 R C 1.941 178.254 176.300 0.022 0.000 0.995 17 R CA 1.323 57.433 56.100 0.017 0.000 1.141 17 R CB -0.390 nan 30.300 nan 0.000 1.495 17 R HN 2.462 nan 8.270 nan 0.000 0.579 18 G N 0.190 109.005 108.800 0.025 0.000 2.615 18 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 18 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 18 G C -0.505 174.418 174.900 0.039 0.000 1.339 18 G CA -0.208 44.909 45.100 0.029 0.000 0.884 18 G HN 0.644 nan 8.290 nan 0.000 0.559 19 E N 2.130 122.356 120.200 0.043 0.000 2.508 19 E HA 0.308 4.658 4.350 0.000 0.000 0.266 19 E C -1.377 175.266 176.600 0.073 0.000 1.010 19 E CA 0.013 56.447 56.400 0.057 0.000 0.955 19 E CB 0.325 30.061 29.700 0.060 0.000 0.946 19 E HN 0.447 nan 8.360 nan 0.000 0.454 20 P HA 0.056 nan 4.420 nan 0.000 0.272 20 P C -0.712 176.674 177.300 0.143 0.000 1.223 20 P CA -0.226 62.943 63.100 0.115 0.000 0.784 20 P CB 0.588 32.372 31.700 0.139 0.000 0.923 21 R N 2.200 122.779 120.500 0.132 0.000 2.298 21 R HA 0.398 4.738 4.340 0.000 0.000 0.310 21 R C -1.311 175.123 176.300 0.224 0.000 1.068 21 R CA -0.159 56.022 56.100 0.135 0.000 0.957 21 R CB -0.541 29.800 30.300 0.069 0.000 1.003 21 R HN 0.404 nan 8.270 nan 0.000 0.454 22 F N 6.628 126.633 119.950 0.091 0.000 2.493 22 F HA 0.549 5.076 4.527 0.000 0.000 0.329 22 F C -1.314 174.572 175.800 0.144 0.000 1.126 22 F CA -1.117 56.966 58.000 0.138 0.000 0.937 22 F CB 1.090 40.223 39.000 0.222 0.000 1.146 22 F HN 0.322 nan 8.300 nan 0.000 0.442 23 I N 5.751 126.002 120.570 -0.531 0.000 2.466 23 I HA 0.567 4.737 4.170 0.000 0.000 0.289 23 I C -0.556 175.179 176.117 -0.637 0.000 1.026 23 I CA -0.741 60.300 61.300 -0.431 0.000 1.078 23 I CB 1.232 39.093 38.000 -0.230 0.000 1.249 23 I HN 0.747 nan 8.210 nan 0.000 0.429 24 A N 6.779 129.335 122.820 -0.440 0.000 2.342 24 A HA 0.867 5.187 4.320 0.000 0.000 0.323 24 A C -0.533 176.887 177.584 -0.272 0.000 1.125 24 A CA -0.515 51.273 52.037 -0.414 0.000 0.785 24 A CB 1.762 20.679 19.000 -0.137 0.000 1.221 24 A HN 0.589 nan 8.150 nan 0.000 0.463 25 V N -0.438 119.300 119.914 -0.294 0.000 2.962 25 V HA 1.001 5.121 4.120 0.000 0.000 0.313 25 V C 0.073 176.065 176.094 -0.171 0.000 1.099 25 V CA -0.187 61.991 62.300 -0.204 0.000 0.971 25 V CB 1.556 33.306 31.823 -0.123 0.000 1.028 25 V HN 1.458 nan 8.190 nan 0.000 0.430 26 G N 1.291 109.836 108.800 -0.425 0.000 2.542 26 G HA2 0.715 4.675 3.960 0.000 0.000 0.311 26 G HA3 0.715 4.675 3.960 0.000 0.000 0.311 26 G C -2.069 172.491 174.900 -0.566 0.000 1.298 26 G CA -0.645 44.022 45.100 -0.722 0.000 0.973 26 G HN 0.671 nan 8.290 nan 0.000 0.487 27 Y N 0.252 120.539 120.300 -0.021 0.000 2.499 27 Y HA 0.531 5.081 4.550 -0.000 0.000 0.347 27 Y C -0.093 176.073 175.900 0.443 0.000 0.987 27 Y CA -0.795 57.496 58.100 0.319 0.000 1.044 27 Y CB 2.907 41.525 38.460 0.263 0.000 1.245 27 Y HN 0.368 nan 8.280 nan 0.000 0.461 28 V N 4.300 124.563 119.914 0.581 0.000 2.384 28 V HA 0.282 4.402 4.120 0.000 0.000 0.287 28 V C -0.266 176.045 176.094 0.362 0.000 1.020 28 V CA -0.685 61.809 62.300 0.324 0.000 0.850 28 V CB 0.795 32.675 31.823 0.095 0.000 0.987 28 V HN 0.973 nan 8.190 nan 0.000 0.436 29 D N 3.374 123.943 120.400 0.282 0.000 3.608 29 D HA -0.238 4.402 4.640 0.000 0.000 0.152 29 D C 0.550 177.021 176.300 0.285 0.000 0.971 29 D CA 1.763 55.903 54.000 0.232 0.000 1.072 29 D CB -0.306 40.651 40.800 0.263 0.000 0.507 29 D HN 0.710 nan 8.370 nan 0.000 0.520 30 D N 0.631 121.225 120.400 0.323 0.000 2.395 30 D HA 0.130 4.771 4.640 0.000 0.000 0.226 30 D C -0.240 176.512 176.300 0.753 0.000 1.146 30 D CA 0.424 54.667 54.000 0.405 0.000 0.830 30 D CB 0.156 41.012 40.800 0.093 0.000 0.958 30 D HN 0.053 nan 8.370 nan 0.000 0.501 31 T N 0.995 115.975 114.554 0.710 0.000 2.791 31 T HA 0.157 4.507 4.350 0.000 0.000 0.288 31 T C 0.039 174.959 174.700 0.368 0.000 0.999 31 T CA -0.545 61.881 62.100 0.543 0.000 0.952 31 T CB 2.448 71.611 68.868 0.492 0.000 0.938 31 T HN -0.031 nan 8.240 nan 0.000 0.444 32 Q N 2.416 122.180 119.800 -0.059 0.000 2.352 32 Q HA 0.288 4.628 4.340 0.000 0.000 0.260 32 Q C -0.160 175.722 176.000 -0.198 0.000 0.976 32 Q CA -0.037 55.388 55.803 -0.630 0.000 0.881 32 Q CB 0.349 28.593 28.738 -0.824 0.000 1.235 32 Q HN 0.825 nan 8.270 nan 0.000 0.419 33 F N 1.863 121.571 119.950 -0.403 0.000 2.856 33 F HA 0.305 4.832 4.527 0.000 0.000 0.338 33 F C -0.551 175.068 175.800 -0.303 0.000 1.005 33 F CA -0.387 57.333 58.000 -0.466 0.000 1.155 33 F CB 0.304 38.887 39.000 -0.695 0.000 1.010 33 F HN 0.191 nan 8.300 nan 0.000 0.587 34 V N 0.462 119.910 119.914 -0.777 0.000 3.114 34 V HA 0.836 4.956 4.120 0.000 0.000 0.308 34 V C -0.834 175.075 176.094 -0.307 0.000 1.168 34 V CA -1.179 60.887 62.300 -0.390 0.000 1.015 34 V CB 1.971 33.610 31.823 -0.307 0.000 1.050 34 V HN 0.587 nan 8.190 nan 0.000 0.433 35 R N 1.748 122.169 120.500 -0.131 0.000 2.799 35 R HA 0.858 5.198 4.340 0.000 0.000 0.270 35 R C -2.199 174.142 176.300 0.068 0.000 1.010 35 R CA -0.681 55.365 56.100 -0.090 0.000 0.916 35 R CB 2.313 32.533 30.300 -0.134 0.000 1.228 35 R HN 0.851 nan 8.270 nan 0.000 0.469 36 F N 1.248 121.144 119.950 -0.089 0.000 2.581 36 F HA 0.424 4.951 4.527 -0.000 0.000 0.311 36 F C -1.771 174.002 175.800 -0.044 0.000 1.113 36 F CA -0.687 57.305 58.000 -0.014 0.000 0.935 36 F CB 2.394 41.447 39.000 0.088 0.000 1.232 36 F HN 0.732 nan 8.300 nan 0.000 0.445 37 D N 2.621 122.583 120.400 -0.730 0.000 2.620 37 D HA 0.199 4.839 4.640 0.000 0.000 0.252 37 D C 0.515 176.410 176.300 -0.675 0.000 1.207 37 D CA -0.040 53.666 54.000 -0.490 0.000 0.884 37 D CB 2.040 42.666 40.800 -0.290 0.000 1.262 37 D HN 0.502 nan 8.370 nan 0.000 0.552 38 S N 2.592 118.120 115.700 -0.287 0.000 2.442 38 S HA -0.164 4.306 4.470 0.000 0.000 0.236 38 S C 0.926 175.479 174.600 -0.078 0.000 1.007 38 S CA 0.903 59.067 58.200 -0.059 0.000 0.965 38 S CB 0.040 63.409 63.200 0.282 0.000 0.773 38 S HN 0.410 nan 8.310 nan 0.000 0.504 39 D N 1.799 122.138 120.400 -0.101 0.000 2.354 39 D HA 0.432 5.072 4.640 0.000 0.000 0.209 39 D C 0.860 177.100 176.300 -0.100 0.000 1.015 39 D CA 0.575 54.533 54.000 -0.070 0.000 0.867 39 D CB 0.086 40.857 40.800 -0.049 0.000 0.933 39 D HN 0.600 nan 8.370 nan 0.000 0.520 40 A N 0.333 123.053 122.820 -0.167 0.000 2.366 40 A HA 0.533 4.853 4.320 0.000 0.000 0.249 40 A C 1.494 179.008 177.584 -0.118 0.000 1.084 40 A CA 0.322 52.267 52.037 -0.153 0.000 0.794 40 A CB 0.633 19.509 19.000 -0.205 0.000 1.034 40 A HN 0.124 nan 8.150 nan 0.000 0.491 41 A N 0.611 123.380 122.820 -0.086 0.000 1.968 41 A HA 0.010 4.330 4.320 0.000 0.000 0.217 41 A C 2.396 179.955 177.584 -0.043 0.000 1.169 41 A CA 1.995 53.999 52.037 -0.054 0.000 0.638 41 A CB -1.072 17.901 19.000 -0.044 0.000 0.812 41 A HN 1.651 nan 8.150 nan 0.000 0.446 42 S N -1.380 114.285 115.700 -0.058 0.000 2.382 42 S HA -0.220 4.250 4.470 0.000 0.000 0.228 42 S C 0.945 175.559 174.600 0.023 0.000 1.027 42 S CA 1.329 59.512 58.200 -0.028 0.000 0.991 42 S CB -0.396 62.777 63.200 -0.046 0.000 0.823 42 S HN 0.542 nan 8.310 nan 0.000 0.469 43 Q N 0.373 120.180 119.800 0.012 0.000 2.457 43 Q HA -0.146 4.194 4.340 0.000 0.000 0.283 43 Q C -0.466 175.751 176.000 0.360 0.000 1.234 43 Q CA 1.047 56.955 55.803 0.176 0.000 0.877 43 Q CB -1.615 27.226 28.738 0.171 0.000 1.250 43 Q HN 0.763 nan 8.270 nan 0.000 0.481 44 R N -0.642 120.032 120.500 0.289 0.000 2.837 44 R HA 0.581 4.921 4.340 0.000 0.000 0.271 44 R C 0.040 176.595 176.300 0.426 0.000 0.993 44 R CA -1.253 55.038 56.100 0.318 0.000 0.931 44 R CB 0.994 31.383 30.300 0.148 0.000 1.206 44 R HN 0.090 nan 8.270 nan 0.000 0.474 45 M N 1.815 121.652 119.600 0.394 0.000 2.238 45 M HA 0.060 4.540 4.480 0.000 0.000 0.350 45 M C -0.789 175.677 176.300 0.278 0.000 1.321 45 M CA 1.206 56.728 55.300 0.370 0.000 1.097 45 M CB 0.371 33.157 32.600 0.310 0.000 1.713 45 M HN 0.396 nan 8.290 nan 0.000 0.455 46 E N 6.345 126.630 120.200 0.143 0.000 2.256 46 E HA 0.521 4.871 4.350 0.000 0.000 0.267 46 E C -2.550 173.981 176.600 -0.115 0.000 0.892 46 E CA -2.120 54.201 56.400 -0.130 0.000 0.775 46 E CB 1.420 31.038 29.700 -0.136 0.000 1.207 46 E HN 0.469 nan 8.360 nan 0.000 0.420 47 P HA 0.147 nan 4.420 nan 0.000 0.275 47 P C -0.309 176.890 177.300 -0.168 0.000 1.228 47 P CA -0.337 62.690 63.100 -0.120 0.000 0.786 47 P CB 0.952 32.510 31.700 -0.237 0.000 0.927 48 R N 0.677 121.067 120.500 -0.183 0.000 2.590 48 R HA 0.522 4.862 4.340 0.000 0.000 0.410 48 R C -0.191 175.961 176.300 -0.246 0.000 1.010 48 R CA -0.325 55.648 56.100 -0.212 0.000 1.155 48 R CB 0.680 30.841 30.300 -0.231 0.000 1.455 48 R HN 0.567 nan 8.270 nan 0.000 0.567 49 A N 0.744 123.362 122.820 -0.337 0.000 2.488 49 A HA 0.603 4.923 4.320 0.000 0.000 0.298 49 A C -2.305 174.997 177.584 -0.470 0.000 1.044 49 A CA -1.199 50.553 52.037 -0.476 0.000 0.693 49 A CB 1.963 20.415 19.000 -0.913 0.000 1.272 49 A HN -0.180 nan 8.150 nan 0.000 0.402 50 P HA -0.164 nan 4.420 nan 0.000 0.216 50 P C 1.448 178.700 177.300 -0.080 0.000 1.150 50 P CA 1.822 64.847 63.100 -0.125 0.000 0.843 50 P CB -0.078 31.614 31.700 -0.014 0.000 0.787 51 W N -1.163 120.145 121.300 0.014 0.000 2.525 51 W HA 0.030 4.690 4.660 0.000 0.000 0.259 51 W C 1.253 177.782 176.519 0.016 0.000 1.253 51 W CA 0.070 57.420 57.345 0.008 0.000 1.262 51 W CB -1.360 28.088 29.460 -0.019 0.000 1.122 51 W HN -0.074 nan 8.180 nan 0.000 0.607 52 I N 1.672 122.073 120.570 -0.283 0.000 3.419 52 I HA -0.045 4.125 4.170 0.000 0.000 0.286 52 I C 2.133 178.365 176.117 0.191 0.000 1.268 52 I CA 0.893 62.121 61.300 -0.121 0.000 1.414 52 I CB -0.315 37.485 38.000 -0.334 0.000 1.074 52 I HN -0.126 nan 8.210 nan 0.000 0.457 53 E N 0.036 120.312 120.200 0.128 0.000 2.204 53 E HA -0.242 4.108 4.350 0.000 0.000 0.195 53 E C 1.992 178.739 176.600 0.245 0.000 0.990 53 E CA 1.176 57.682 56.400 0.177 0.000 0.821 53 E CB -0.115 29.598 29.700 0.022 0.000 0.750 53 E HN 0.723 nan 8.360 nan 0.000 0.477 54 Q N 1.212 121.128 119.800 0.194 0.000 2.403 54 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 54 Q C 0.599 176.706 176.000 0.178 0.000 0.932 54 Q CA 0.383 56.289 55.803 0.172 0.000 0.945 54 Q CB -0.202 nan 28.738 nan 0.000 1.045 54 Q HN 0.119 nan 8.270 nan 0.000 0.511 55 E N 0.538 120.833 120.200 0.160 0.000 2.442 55 E HA 0.258 4.608 4.350 0.000 0.000 0.262 55 E C 0.502 177.248 176.600 0.243 0.000 1.004 55 E CA 0.560 56.972 56.400 0.021 0.000 0.928 55 E CB 0.931 30.282 29.700 -0.582 0.000 0.937 55 E HN 0.576 nan 8.360 nan 0.000 0.446 56 G N 2.958 111.882 108.800 0.205 0.000 2.621 56 G HA2 0.138 4.098 3.960 0.000 0.000 0.271 56 G HA3 0.138 4.098 3.960 0.000 0.000 0.271 56 G C -1.429 173.697 174.900 0.376 0.000 1.236 56 G CA -0.803 44.458 45.100 0.268 0.000 0.958 56 G HN 0.327 nan 8.290 nan 0.000 0.512 57 P HA -0.117 nan 4.420 nan 0.000 0.220 57 P C 1.312 178.769 177.300 0.262 0.000 1.148 57 P CA 0.903 64.202 63.100 0.331 0.000 0.803 57 P CB 0.248 32.075 31.700 0.213 0.000 0.782 58 E N -0.274 120.050 120.200 0.206 0.000 2.085 58 E HA -0.216 4.134 4.350 0.000 0.000 0.194 58 E C 2.032 178.725 176.600 0.155 0.000 0.994 58 E CA 1.106 57.604 56.400 0.164 0.000 0.801 58 E CB -0.724 29.066 29.700 0.151 0.000 0.743 58 E HN 0.222 nan 8.360 nan 0.000 0.453 59 Y N -0.237 120.079 120.300 0.027 0.000 2.070 59 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 59 Y C 2.142 177.905 175.900 -0.229 0.000 1.148 59 Y CA 2.627 60.643 58.100 -0.140 0.000 1.125 59 Y CB -0.781 37.483 38.460 -0.327 0.000 0.975 59 Y HN 0.069 nan 8.280 nan 0.000 0.492 60 W N 0.668 122.082 121.300 0.189 0.000 2.363 60 W HA -0.164 4.496 4.660 -0.000 0.000 0.296 60 W C 2.128 178.641 176.519 -0.011 0.000 1.212 60 W CA 1.025 58.409 57.345 0.065 0.000 1.260 60 W CB -0.420 29.124 29.460 0.140 0.000 1.131 60 W HN 0.095 nan 8.180 nan 0.000 0.530 61 D N -0.524 120.003 120.400 0.212 0.000 2.117 61 D HA -0.110 4.530 4.640 0.000 0.000 0.198 61 D C 2.402 178.722 176.300 0.033 0.000 0.982 61 D CA 1.788 55.860 54.000 0.121 0.000 0.828 61 D CB -1.085 39.782 40.800 0.111 0.000 0.967 61 D HN 0.199 nan 8.370 nan 0.000 0.464 62 G N 0.936 109.721 108.800 -0.025 0.000 2.404 62 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 62 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 62 G C 1.509 176.323 174.900 -0.144 0.000 1.174 62 G CA 0.419 45.479 45.100 -0.067 0.000 0.780 62 G HN 0.127 nan 8.290 nan 0.000 0.537 63 E N 0.498 120.524 120.200 -0.289 0.000 2.153 63 E HA -0.080 4.270 4.350 0.000 0.000 0.194 63 E C 2.715 179.225 176.600 -0.151 0.000 0.988 63 E CA 1.202 57.415 56.400 -0.312 0.000 0.811 63 E CB -0.678 28.715 29.700 -0.511 0.000 0.746 63 E HN 0.328 nan 8.360 nan 0.000 0.466 64 T N 1.082 115.608 114.554 -0.047 0.000 2.737 64 T HA -0.145 4.205 4.350 0.000 0.000 0.265 64 T C 1.947 176.599 174.700 -0.080 0.000 1.038 64 T CA 1.433 63.525 62.100 -0.014 0.000 1.144 64 T CB -0.088 68.835 68.868 0.091 0.000 0.866 64 T HN 0.185 nan 8.240 nan 0.000 0.434 65 R N 1.289 121.760 120.500 -0.048 0.000 2.080 65 R HA -0.118 4.222 4.340 0.000 0.000 0.236 65 R C 2.229 178.487 176.300 -0.070 0.000 1.137 65 R CA 1.654 57.726 56.100 -0.046 0.000 0.943 65 R CB -0.111 30.177 30.300 -0.020 0.000 0.846 65 R HN 0.305 nan 8.270 nan 0.000 0.431 66 K N -0.140 120.215 120.400 -0.076 0.000 2.097 66 K HA -0.090 4.230 4.320 0.000 0.000 0.206 66 K C 2.020 178.595 176.600 -0.041 0.000 1.049 66 K CA 1.324 57.586 56.287 -0.041 0.000 0.933 66 K CB -0.172 32.294 32.500 -0.057 0.000 0.717 66 K HN 0.097 nan 8.250 nan 0.000 0.442 67 V N 1.659 121.455 119.914 -0.197 0.000 2.719 67 V HA -0.174 3.946 4.120 0.000 0.000 0.252 67 V C 1.753 177.628 176.094 -0.365 0.000 1.065 67 V CA 1.559 63.688 62.300 -0.284 0.000 1.086 67 V CB -0.173 31.448 31.823 -0.337 0.000 0.700 67 V HN 0.231 nan 8.190 nan 0.000 0.467 68 K N 0.073 120.250 120.400 -0.371 0.000 2.057 68 K HA -0.055 4.265 4.320 0.000 0.000 0.206 68 K C 2.268 178.752 176.600 -0.192 0.000 1.050 68 K CA 1.362 57.463 56.287 -0.310 0.000 0.935 68 K CB -0.393 32.004 32.500 -0.171 0.000 0.715 68 K HN 0.523 nan 8.250 nan 0.000 0.439 69 A N 1.076 123.829 122.820 -0.112 0.000 1.908 69 A HA -0.222 4.098 4.320 0.000 0.000 0.218 69 A C 1.721 179.233 177.584 -0.119 0.000 1.181 69 A CA 1.705 53.688 52.037 -0.091 0.000 0.627 69 A CB -0.782 18.183 19.000 -0.058 0.000 0.818 69 A HN 0.284 nan 8.150 nan 0.000 0.445 70 H N -0.751 118.182 119.070 -0.229 0.000 2.290 70 H HA -0.096 4.460 4.556 0.000 0.000 0.298 70 H C 2.661 177.743 175.328 -0.411 0.000 1.087 70 H CA 1.717 57.627 56.048 -0.232 0.000 1.291 70 H CB -0.404 29.269 29.762 -0.148 0.000 1.369 70 H HN 0.487 nan 8.280 nan 0.000 0.492 71 S N -0.352 114.925 115.700 -0.704 0.000 2.359 71 S HA -0.243 4.227 4.470 0.000 0.000 0.223 71 S C 2.103 176.445 174.600 -0.430 0.000 1.039 71 S CA 1.482 58.994 58.200 -1.146 0.000 1.042 71 S CB -0.082 62.690 63.200 -0.714 0.000 0.915 71 S HN 0.366 nan 8.310 nan 0.000 0.439 72 Q N 0.391 120.041 119.800 -0.250 0.000 2.084 72 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 72 Q C 2.444 178.371 176.000 -0.122 0.000 0.978 72 Q CA 1.839 57.560 55.803 -0.137 0.000 0.844 72 Q CB -1.502 27.174 28.738 -0.104 0.000 0.898 72 Q HN 0.589 nan 8.270 nan 0.000 0.426 73 T N 0.258 114.716 114.554 -0.160 0.000 2.665 73 T HA -0.181 4.169 4.350 0.000 0.000 0.268 73 T C 1.599 176.200 174.700 -0.165 0.000 1.035 73 T CA 1.871 63.864 62.100 -0.179 0.000 1.151 73 T CB -0.374 68.339 68.868 -0.259 0.000 0.862 73 T HN 0.451 nan 8.240 nan 0.000 0.438 74 H N 0.017 119.028 119.070 -0.098 0.000 2.457 74 H HA 0.127 4.683 4.556 0.000 0.000 0.294 74 H C 2.508 177.841 175.328 0.008 0.000 1.064 74 H CA 1.070 57.122 56.048 0.007 0.000 1.330 74 H CB 0.039 29.848 29.762 0.079 0.000 1.395 74 H HN 0.160 nan 8.280 nan 0.000 0.541 75 R N 0.265 120.804 120.500 0.064 0.000 2.070 75 R HA -0.133 4.207 4.340 0.000 0.000 0.233 75 R C 1.956 178.258 176.300 0.003 0.000 1.137 75 R CA 1.536 57.660 56.100 0.041 0.000 0.945 75 R CB -0.329 29.976 30.300 0.008 0.000 0.845 75 R HN 0.144 nan 8.270 nan 0.000 0.430 76 V N 1.771 121.663 119.914 -0.037 0.000 2.282 76 V HA -0.291 3.829 4.120 0.000 0.000 0.249 76 V C 1.753 177.785 176.094 -0.102 0.000 1.057 76 V CA 2.204 64.462 62.300 -0.070 0.000 1.032 76 V CB -0.585 31.188 31.823 -0.083 0.000 0.645 76 V HN 0.404 nan 8.190 nan 0.000 0.447 77 D N -0.015 120.326 120.400 -0.099 0.000 2.149 77 D HA -0.156 4.484 4.640 0.000 0.000 0.198 77 D C 2.124 178.326 176.300 -0.163 0.000 0.990 77 D CA 1.206 55.116 54.000 -0.149 0.000 0.839 77 D CB -0.303 40.447 40.800 -0.083 0.000 0.948 77 D HN 0.359 nan 8.370 nan 0.000 0.460 78 L N 0.464 121.662 121.223 -0.041 0.000 2.046 78 L HA -0.098 4.242 4.340 0.000 0.000 0.208 78 L C 2.545 179.368 176.870 -0.077 0.000 1.077 78 L CA 1.453 56.291 54.840 -0.004 0.000 0.747 78 L CB -0.596 41.525 42.059 0.103 0.000 0.896 78 L HN 0.095 nan 8.230 nan 0.000 0.432 79 G N -1.015 107.733 108.800 -0.087 0.000 2.414 79 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 79 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 79 G C 1.532 176.308 174.900 -0.206 0.000 1.188 79 G CA 1.191 46.227 45.100 -0.106 0.000 0.783 79 G HN 0.279 nan 8.290 nan 0.000 0.537 80 T N 1.555 115.928 114.554 -0.302 0.000 2.653 80 T HA -0.135 4.215 4.350 0.000 0.000 0.268 80 T C 2.414 176.669 174.700 -0.742 0.000 1.035 80 T CA 1.303 63.075 62.100 -0.546 0.000 1.154 80 T CB -0.278 68.228 68.868 -0.603 0.000 0.862 80 T HN 0.140 nan 8.240 nan 0.000 0.441 81 L N 0.069 120.929 121.223 -0.605 0.000 2.093 81 L HA -0.005 4.335 4.340 0.000 0.000 0.208 81 L C 2.879 179.619 176.870 -0.217 0.000 1.085 81 L CA 1.087 55.588 54.840 -0.565 0.000 0.755 81 L CB -0.454 41.002 42.059 -1.005 0.000 0.904 81 L HN 0.142 nan 8.230 nan 0.000 0.435 82 R N 0.212 120.603 120.500 -0.183 0.000 2.096 82 R HA -0.184 4.156 4.340 0.000 0.000 0.240 82 R C 2.245 178.536 176.300 -0.015 0.000 1.139 82 R CA 1.746 57.808 56.100 -0.063 0.000 0.952 82 R CB -0.598 29.672 30.300 -0.050 0.000 0.854 82 R HN 0.422 nan 8.270 nan 0.000 0.436 83 G N -0.184 108.564 108.800 -0.087 0.000 2.480 83 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 83 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 83 G C 1.021 175.949 174.900 0.046 0.000 1.200 83 G CA 0.855 45.930 45.100 -0.041 0.000 0.782 83 G HN 0.315 nan 8.290 nan 0.000 0.554 84 Y N -0.087 120.123 120.300 -0.150 0.000 2.241 84 Y HA -0.097 4.452 4.550 -0.000 0.000 0.286 84 Y C 2.161 177.845 175.900 -0.361 0.000 1.166 84 Y CA 0.348 58.273 58.100 -0.293 0.000 1.203 84 Y CB -0.791 37.403 38.460 -0.444 0.000 0.977 84 Y HN 0.354 nan 8.280 nan 0.000 0.529 85 Y N -0.675 119.697 120.300 0.120 0.000 2.458 85 Y HA 0.144 4.694 4.550 0.000 0.000 0.256 85 Y C 1.002 176.940 175.900 0.063 0.000 1.159 85 Y CA -0.189 57.971 58.100 0.099 0.000 1.261 85 Y CB -0.295 38.248 38.460 0.139 0.000 1.119 85 Y HN 0.093 nan 8.280 nan 0.000 0.524 86 N N 1.274 120.060 118.700 0.143 0.000 2.740 86 N HA -0.240 4.500 4.740 0.000 0.000 0.248 86 N C -0.874 174.696 175.510 0.100 0.000 1.062 86 N CA 0.524 53.631 53.050 0.094 0.000 0.704 86 N CB -0.975 37.558 38.487 0.076 0.000 0.968 86 N HN 0.486 nan 8.380 nan 0.000 0.547 87 Q N -0.095 119.764 119.800 0.099 0.000 2.222 87 Q HA 0.404 4.744 4.340 0.000 0.000 0.252 87 Q C 0.258 176.308 176.000 0.083 0.000 0.926 87 Q CA -0.452 55.405 55.803 0.091 0.000 0.899 87 Q CB 1.350 30.108 28.738 0.033 0.000 1.250 87 Q HN 0.431 nan 8.270 nan 0.000 0.441 88 S N 0.734 116.497 115.700 0.105 0.000 2.568 88 S HA -0.064 4.406 4.470 0.000 0.000 0.282 88 S C 0.705 175.370 174.600 0.109 0.000 1.338 88 S CA -0.136 58.120 58.200 0.093 0.000 1.045 88 S CB 0.808 64.059 63.200 0.086 0.000 0.873 88 S HN 0.772 nan 8.310 nan 0.000 0.516 89 E N 2.080 122.327 120.200 0.078 0.000 2.511 89 E HA 0.038 4.388 4.350 0.000 0.000 0.196 89 E C 1.598 178.247 176.600 0.081 0.000 1.066 89 E CA 0.527 56.974 56.400 0.078 0.000 0.871 89 E CB -0.239 29.491 29.700 0.050 0.000 0.863 89 E HN 0.795 nan 8.360 nan 0.000 0.520 90 A N 0.343 123.210 122.820 0.078 0.000 2.030 90 A HA 0.194 4.514 4.320 0.000 0.000 0.215 90 A C 1.284 178.896 177.584 0.046 0.000 1.164 90 A CA 0.688 52.758 52.037 0.055 0.000 0.697 90 A CB 0.108 19.132 19.000 0.041 0.000 0.827 90 A HN 0.216 nan 8.150 nan 0.000 0.457 91 G N -0.626 108.215 108.800 0.068 0.000 2.451 91 G HA2 0.431 4.391 3.960 0.000 0.000 0.303 91 G HA3 0.431 4.391 3.960 0.000 0.000 0.303 91 G C -0.205 174.643 174.900 -0.087 0.000 1.166 91 G CA 0.199 45.282 45.100 -0.028 0.000 0.884 91 G HN 0.215 nan 8.290 nan 0.000 0.514 92 S N -0.109 115.465 115.700 -0.210 0.000 2.537 92 S HA 0.535 5.005 4.470 0.000 0.000 0.275 92 S C -0.447 173.885 174.600 -0.448 0.000 1.272 92 S CA -0.507 57.586 58.200 -0.178 0.000 1.050 92 S CB 0.247 63.381 63.200 -0.109 0.000 0.961 92 S HN 0.610 nan 8.310 nan 0.000 0.496 93 H N 0.874 119.953 119.070 0.015 0.000 2.894 93 H HA 0.570 5.126 4.556 -0.000 0.000 0.368 93 H C -0.704 174.642 175.328 0.029 0.000 1.181 93 H CA -0.627 55.404 56.048 -0.029 0.000 1.146 93 H CB 2.117 31.907 29.762 0.047 0.000 1.839 93 H HN 0.519 nan 8.280 nan 0.000 0.557 94 T N 1.600 116.220 114.554 0.109 0.000 2.879 94 T HA 0.404 4.754 4.350 0.000 0.000 0.290 94 T C -0.870 173.979 174.700 0.249 0.000 0.993 94 T CA -0.690 61.490 62.100 0.133 0.000 0.975 94 T CB 1.114 70.009 68.868 0.044 0.000 0.981 94 T HN 0.202 nan 8.240 nan 0.000 0.439 95 V N 3.935 124.032 119.914 0.307 0.000 2.435 95 V HA 0.498 4.618 4.120 0.000 0.000 0.290 95 V C -0.191 176.063 176.094 0.267 0.000 1.030 95 V CA -0.684 61.834 62.300 0.364 0.000 0.881 95 V CB 1.665 33.747 31.823 0.431 0.000 0.983 95 V HN 0.818 nan 8.190 nan 0.000 0.445 96 Q N 3.429 123.386 119.800 0.261 0.000 2.394 96 Q HA 0.694 5.034 4.340 0.000 0.000 0.273 96 Q C -0.784 175.312 176.000 0.160 0.000 1.089 96 Q CA -0.773 55.143 55.803 0.187 0.000 0.812 96 Q CB 3.218 32.055 28.738 0.164 0.000 1.353 96 Q HN 0.665 nan 8.270 nan 0.000 0.438 97 R N 2.309 122.880 120.500 0.117 0.000 2.651 97 R HA 0.585 4.925 4.340 0.000 0.000 0.278 97 R C -1.764 174.617 176.300 0.136 0.000 1.010 97 R CA -0.560 55.505 56.100 -0.058 0.000 0.896 97 R CB 1.756 31.912 30.300 -0.241 0.000 1.211 97 R HN 0.613 nan 8.270 nan 0.000 0.456 98 M N 4.839 124.466 119.600 0.046 0.000 2.446 98 M HA 0.399 4.879 4.480 0.000 0.000 0.294 98 M C -2.071 174.293 176.300 0.107 0.000 1.158 98 M CA -0.623 54.638 55.300 -0.064 0.000 0.899 98 M CB 1.965 34.480 32.600 -0.143 0.000 1.687 98 M HN 0.732 nan 8.290 nan 0.000 0.455 99 Y N 1.152 121.520 120.300 0.113 0.000 2.638 99 Y HA 0.910 5.460 4.550 -0.000 0.000 0.335 99 Y C -0.612 175.485 175.900 0.327 0.000 1.155 99 Y CA -0.443 57.839 58.100 0.303 0.000 1.046 99 Y CB 0.956 39.703 38.460 0.479 0.000 1.303 99 Y HN 0.976 nan 8.280 nan 0.000 0.460 100 G N -0.611 108.622 108.800 0.720 0.000 2.333 100 G HA2 0.482 4.442 3.960 0.000 0.000 0.288 100 G HA3 0.482 4.442 3.960 0.000 0.000 0.288 100 G C -1.641 173.599 174.900 0.567 0.000 1.286 100 G CA -0.410 45.044 45.100 0.590 0.000 0.865 100 G HN 1.701 nan 8.290 nan 0.000 0.506 101 c N -0.885 117.973 118.600 0.430 0.000 2.898 101 c HA 0.894 5.464 4.570 0.000 0.000 0.304 101 c C -1.299 172.946 174.090 0.259 0.000 1.237 101 c CA -1.231 55.327 56.329 0.383 0.000 1.529 101 c CB 1.678 44.412 42.510 0.373 0.000 2.021 101 c HN 0.730 nan 8.230 nan 0.000 0.474 102 D N 1.075 121.561 120.400 0.144 0.000 2.248 102 D HA 0.679 5.319 4.640 0.000 0.000 0.246 102 D C -0.130 176.143 176.300 -0.045 0.000 1.027 102 D CA -0.071 53.967 54.000 0.063 0.000 0.853 102 D CB 2.135 42.970 40.800 0.058 0.000 1.243 102 D HN 0.942 nan 8.370 nan 0.000 0.462 103 V N -1.532 118.396 119.914 0.023 0.000 3.001 103 V HA 0.957 5.077 4.120 0.000 0.000 0.314 103 V C 0.521 176.660 176.094 0.074 0.000 1.099 103 V CA -0.779 61.551 62.300 0.050 0.000 0.989 103 V CB 1.547 33.438 31.823 0.112 0.000 1.040 103 V HN 0.499 nan 8.190 nan 0.000 0.434 104 G N 0.888 109.747 108.800 0.099 0.000 2.535 104 G HA2 0.385 4.345 3.960 0.000 0.000 0.282 104 G HA3 0.385 4.345 3.960 0.000 0.000 0.282 104 G C 0.820 175.840 174.900 0.199 0.000 1.350 104 G CA 0.148 45.305 45.100 0.096 0.000 1.039 104 G HN 1.019 nan 8.290 nan 0.000 0.509 105 S N 0.278 116.059 115.700 0.134 0.000 2.420 105 S HA -0.154 4.316 4.470 0.000 0.000 0.237 105 S C 1.744 176.466 174.600 0.203 0.000 1.023 105 S CA 1.793 60.095 58.200 0.171 0.000 0.991 105 S CB -0.212 63.029 63.200 0.069 0.000 0.792 105 S HN 0.770 nan 8.310 nan 0.000 0.488 106 D N -1.488 119.008 120.400 0.160 0.000 2.328 106 D HA -0.046 4.594 4.640 0.000 0.000 0.221 106 D C -0.162 176.266 176.300 0.214 0.000 1.072 106 D CA -0.176 53.869 54.000 0.076 0.000 0.850 106 D CB -0.525 40.304 40.800 0.048 0.000 0.922 106 D HN 0.365 nan 8.370 nan 0.000 0.516 107 W N 0.640 121.983 121.300 0.071 0.000 3.520 107 W HA -0.250 4.410 4.660 0.000 0.000 0.305 107 W C -0.242 176.317 176.519 0.067 0.000 1.150 107 W CA -0.496 56.893 57.345 0.073 0.000 0.656 107 W CB -2.696 26.788 29.460 0.041 0.000 2.198 107 W HN 0.095 nan 8.180 nan 0.000 1.417 108 R N 0.161 120.816 120.500 0.259 0.000 2.404 108 R HA 0.431 4.771 4.340 0.000 0.000 0.291 108 R C 0.383 176.798 176.300 0.192 0.000 1.025 108 R CA -1.093 55.126 56.100 0.198 0.000 0.991 108 R CB 0.394 30.781 30.300 0.145 0.000 1.053 108 R HN -0.143 nan 8.270 nan 0.000 0.479 109 F N 2.859 122.848 119.950 0.065 0.000 2.623 109 F HA -0.150 4.377 4.527 0.000 0.000 0.386 109 F C 0.369 176.195 175.800 0.043 0.000 1.068 109 F CA 0.503 58.532 58.000 0.048 0.000 1.265 109 F CB 0.438 39.453 39.000 0.025 0.000 1.026 109 F HN 0.404 nan 8.300 nan 0.000 0.568 110 L N 5.026 125.793 121.223 -0.760 0.000 2.515 110 L HA 0.420 4.760 4.340 0.000 0.000 0.202 110 L C 0.149 176.478 176.870 -0.902 0.000 1.056 110 L CA 0.707 55.205 54.840 -0.570 0.000 0.847 110 L CB -0.175 41.717 42.059 -0.278 0.000 1.131 110 L HN 0.692 nan 8.230 nan 0.000 0.484 111 R N -1.781 117.980 120.500 -1.231 0.000 2.594 111 R HA 0.565 4.905 4.340 0.000 0.000 0.265 111 R C -1.104 174.873 176.300 -0.538 0.000 1.070 111 R CA -0.192 55.453 56.100 -0.760 0.000 0.909 111 R CB 1.647 31.688 30.300 -0.431 0.000 1.243 111 R HN 0.152 nan 8.270 nan 0.000 0.455 112 G N 1.634 110.344 108.800 -0.150 0.000 2.481 112 G HA2 0.664 4.624 3.960 0.000 0.000 0.315 112 G HA3 0.664 4.624 3.960 0.000 0.000 0.315 112 G C -1.814 172.970 174.900 -0.193 0.000 1.231 112 G CA -0.286 44.889 45.100 0.124 0.000 0.968 112 G HN 0.352 nan 8.290 nan 0.000 0.482 113 Y N -0.833 119.638 120.300 0.285 0.000 2.524 113 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 113 Y C -0.338 175.817 175.900 0.425 0.000 1.005 113 Y CA -1.024 57.247 58.100 0.285 0.000 1.025 113 Y CB 2.815 41.409 38.460 0.223 0.000 1.275 113 Y HN 0.838 nan 8.280 nan 0.000 0.460 114 H N 1.981 121.333 119.070 0.469 0.000 3.278 114 H HA 0.448 5.004 4.556 -0.000 0.000 0.326 114 H C -1.702 173.971 175.328 0.574 0.000 1.113 114 H CA -0.463 55.889 56.048 0.507 0.000 1.553 114 H CB 0.916 30.925 29.762 0.412 0.000 1.997 114 H HN 0.704 nan 8.280 nan 0.000 0.456 115 Q N 3.587 123.541 119.800 0.257 0.000 2.462 115 Q HA 0.393 4.733 4.340 0.000 0.000 0.285 115 Q C -1.769 174.432 176.000 0.334 0.000 1.035 115 Q CA -1.161 54.895 55.803 0.422 0.000 0.799 115 Q CB 2.411 31.384 28.738 0.392 0.000 1.452 115 Q HN 0.420 nan 8.270 nan 0.000 0.404 116 Y N -0.456 120.038 120.300 0.323 0.000 2.536 116 Y HA 0.828 5.378 4.550 0.000 0.000 0.347 116 Y C -0.579 175.521 175.900 0.334 0.000 1.000 116 Y CA -0.565 57.732 58.100 0.328 0.000 1.051 116 Y CB 2.808 41.488 38.460 0.367 0.000 1.259 116 Y HN 0.916 nan 8.280 nan 0.000 0.468 117 A N 1.468 124.561 122.820 0.455 0.000 2.475 117 A HA 0.703 5.023 4.320 0.000 0.000 0.301 117 A C -2.481 175.335 177.584 0.386 0.000 1.059 117 A CA -0.674 51.592 52.037 0.382 0.000 0.710 117 A CB 1.285 20.440 19.000 0.259 0.000 1.288 117 A HN 0.607 nan 8.150 nan 0.000 0.408 118 Y N 1.265 121.667 120.300 0.170 0.000 2.350 118 Y HA 0.428 4.978 4.550 -0.000 0.000 0.338 118 Y C -0.214 175.712 175.900 0.044 0.000 0.961 118 Y CA -1.071 57.066 58.100 0.062 0.000 1.100 118 Y CB 1.151 39.585 38.460 -0.044 0.000 1.179 118 Y HN 0.883 nan 8.280 nan 0.000 0.454 119 D N 4.569 124.753 120.400 -0.360 0.000 2.701 119 D HA -0.194 4.446 4.640 0.000 0.000 0.235 119 D C 1.208 177.440 176.300 -0.113 0.000 1.155 119 D CA 1.930 55.746 54.000 -0.307 0.000 0.649 119 D CB -1.097 39.411 40.800 -0.487 0.000 1.050 119 D HN 1.243 nan 8.370 nan 0.000 0.425 120 G N -0.803 107.989 108.800 -0.013 0.000 2.184 120 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 120 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 120 G C 0.291 175.226 174.900 0.058 0.000 0.975 120 G CA 0.751 45.867 45.100 0.026 0.000 0.642 120 G HN 0.475 nan 8.290 nan 0.000 0.536 121 K N 0.755 121.205 120.400 0.083 0.000 2.207 121 K HA 0.365 4.685 4.320 0.000 0.000 0.255 121 K C -0.602 176.119 176.600 0.203 0.000 0.941 121 K CA -1.039 55.320 56.287 0.120 0.000 0.825 121 K CB 1.186 33.745 32.500 0.099 0.000 1.119 121 K HN 0.063 nan 8.250 nan 0.000 0.430 122 D N 1.511 122.027 120.400 0.193 0.000 2.571 122 D HA -0.137 4.503 4.640 0.000 0.000 0.231 122 D C 0.215 176.702 176.300 0.312 0.000 1.133 122 D CA 0.881 55.026 54.000 0.242 0.000 0.862 122 D CB 0.413 41.325 40.800 0.187 0.000 1.179 122 D HN 0.516 nan 8.370 nan 0.000 0.474 123 Y N 2.255 122.688 120.300 0.223 0.000 2.740 123 Y HA 0.383 4.933 4.550 -0.000 0.000 0.257 123 Y C 0.159 176.141 175.900 0.135 0.000 1.064 123 Y CA 0.001 58.218 58.100 0.194 0.000 1.351 123 Y CB 0.696 39.291 38.460 0.225 0.000 1.439 123 Y HN 0.417 nan 8.280 nan 0.000 0.488 124 I N 0.884 121.619 120.570 0.276 0.000 2.752 124 I HA 0.668 4.838 4.170 0.000 0.000 0.295 124 I C -1.848 174.557 176.117 0.480 0.000 1.219 124 I CA -1.034 60.379 61.300 0.188 0.000 1.030 124 I CB 2.080 40.026 38.000 -0.091 0.000 1.259 124 I HN 0.179 nan 8.210 nan 0.000 0.423 125 A N 6.385 129.527 122.820 0.537 0.000 2.455 125 A HA 0.629 4.949 4.320 0.000 0.000 0.300 125 A C -1.629 176.329 177.584 0.622 0.000 1.040 125 A CA -0.523 51.866 52.037 0.586 0.000 0.697 125 A CB 1.623 20.850 19.000 0.378 0.000 1.265 125 A HN 0.622 nan 8.150 nan 0.000 0.407 126 L N 2.031 123.563 121.223 0.515 0.000 2.410 126 L HA 0.276 4.616 4.340 0.000 0.000 0.273 126 L C 0.503 177.368 176.870 -0.009 0.000 1.144 126 L CA 0.607 55.387 54.840 -0.101 0.000 0.863 126 L CB 0.047 41.982 42.059 -0.207 0.000 1.140 126 L HN 0.703 nan 8.230 nan 0.000 0.463 127 K N 3.425 123.760 120.400 -0.108 0.000 2.180 127 K HA 0.036 4.356 4.320 0.000 0.000 0.251 127 K C 0.865 177.423 176.600 -0.070 0.000 1.014 127 K CA -0.183 56.079 56.287 -0.041 0.000 0.913 127 K CB 0.596 33.074 32.500 -0.036 0.000 1.008 127 K HN 0.683 nan 8.250 nan 0.000 0.490 128 E N 1.271 121.443 120.200 -0.047 0.000 2.160 128 E HA -0.232 4.118 4.350 0.000 0.000 0.195 128 E C 1.005 177.583 176.600 -0.037 0.000 0.991 128 E CA 1.666 58.028 56.400 -0.064 0.000 0.810 128 E CB 0.103 29.768 29.700 -0.058 0.000 0.742 128 E HN 0.591 nan 8.360 nan 0.000 0.466 129 D N 0.207 120.582 120.400 -0.041 0.000 2.371 129 D HA -0.179 4.461 4.640 0.000 0.000 0.221 129 D C 1.110 177.376 176.300 -0.057 0.000 0.986 129 D CA 0.431 54.412 54.000 -0.032 0.000 0.899 129 D CB -0.321 40.461 40.800 -0.030 0.000 0.902 129 D HN 0.401 nan 8.370 nan 0.000 0.530 130 L N -1.616 119.547 121.223 -0.099 0.000 4.429 130 L HA -0.277 4.063 4.340 0.000 0.000 0.422 130 L C 1.204 177.962 176.870 -0.187 0.000 1.149 130 L CA 0.604 55.359 54.840 -0.141 0.000 0.972 130 L CB -1.412 40.602 42.059 -0.075 0.000 2.059 130 L HN 0.203 nan 8.230 nan 0.000 0.870 131 R N -0.993 119.393 120.500 -0.191 0.000 2.517 131 R HA 0.236 4.576 4.340 0.000 0.000 0.265 131 R C 0.564 176.751 176.300 -0.189 0.000 0.921 131 R CA 0.855 56.867 56.100 -0.147 0.000 1.054 131 R CB 1.265 31.528 30.300 -0.063 0.000 1.340 131 R HN 0.458 nan 8.270 nan 0.000 0.551 132 S N -0.906 114.619 115.700 -0.292 0.000 2.627 132 S HA 0.582 5.052 4.470 0.000 0.000 0.283 132 S C -1.342 173.036 174.600 -0.371 0.000 1.127 132 S CA -0.918 57.154 58.200 -0.213 0.000 0.863 132 S CB 1.484 64.661 63.200 -0.037 0.000 1.121 132 S HN 0.183 nan 8.310 nan 0.000 0.479 133 W N 0.362 121.722 121.300 0.099 0.000 2.666 133 W HA 0.569 5.230 4.660 0.000 0.000 0.334 133 W C -0.525 176.035 176.519 0.068 0.000 1.051 133 W CA -0.577 56.837 57.345 0.115 0.000 1.224 133 W CB 2.110 31.643 29.460 0.121 0.000 1.405 133 W HN 0.557 nan 8.180 nan 0.000 0.513 134 T N 2.818 117.572 114.554 0.333 0.000 2.753 134 T HA 0.552 4.902 4.350 0.000 0.000 0.297 134 T C -0.070 174.717 174.700 0.145 0.000 0.981 134 T CA -0.405 61.812 62.100 0.194 0.000 0.956 134 T CB 0.462 69.427 68.868 0.161 0.000 0.936 134 T HN 0.472 nan 8.240 nan 0.000 0.463 135 A N 2.449 125.289 122.820 0.034 0.000 2.260 135 A HA 0.705 5.025 4.320 0.000 0.000 0.308 135 A C 1.379 178.906 177.584 -0.094 0.000 1.254 135 A CA -0.633 51.333 52.037 -0.120 0.000 0.874 135 A CB 0.364 19.230 19.000 -0.224 0.000 1.153 135 A HN 0.937 nan 8.150 nan 0.000 0.527 136 A N 2.337 125.092 122.820 -0.109 0.000 2.066 136 A HA 0.294 4.614 4.320 0.000 0.000 0.218 136 A C 0.706 178.275 177.584 -0.026 0.000 1.157 136 A CA 1.644 53.669 52.037 -0.021 0.000 0.670 136 A CB -0.315 18.712 19.000 0.044 0.000 0.804 136 A HN 0.947 nan 8.150 nan 0.000 0.453 137 D N -4.835 115.510 120.400 -0.093 0.000 2.768 137 D HA 0.246 4.886 4.640 0.000 0.000 0.327 137 D C 0.363 176.578 176.300 -0.141 0.000 1.302 137 D CA -0.472 53.495 54.000 -0.055 0.000 0.897 137 D CB -0.141 40.695 40.800 0.061 0.000 1.420 137 D HN -0.156 nan 8.370 nan 0.000 0.494 138 M N 0.771 120.304 119.600 -0.112 0.000 2.108 138 M HA 0.106 4.586 4.480 0.000 0.000 0.261 138 M C 1.800 177.923 176.300 -0.296 0.000 1.066 138 M CA 2.614 57.810 55.300 -0.173 0.000 1.107 138 M CB -0.979 31.546 32.600 -0.125 0.000 1.356 138 M HN 0.600 nan 8.290 nan 0.000 0.406 139 A N -0.448 122.175 122.820 -0.329 0.000 1.902 139 A HA 0.042 4.362 4.320 0.000 0.000 0.217 139 A C 2.331 179.616 177.584 -0.500 0.000 1.181 139 A CA 1.980 53.727 52.037 -0.483 0.000 0.623 139 A CB -1.407 17.256 19.000 -0.562 0.000 0.818 139 A HN 0.629 nan 8.150 nan 0.000 0.443 140 A N -0.778 121.681 122.820 -0.602 0.000 2.067 140 A HA -0.155 4.165 4.320 0.000 0.000 0.219 140 A C 2.023 179.201 177.584 -0.677 0.000 1.158 140 A CA 1.443 52.901 52.037 -0.965 0.000 0.661 140 A CB -0.483 17.777 19.000 -1.234 0.000 0.801 140 A HN 0.683 nan 8.150 nan 0.000 0.452 141 Q N -0.934 118.538 119.800 -0.547 0.000 2.170 141 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 141 Q C 2.014 177.457 176.000 -0.928 0.000 0.976 141 Q CA 1.770 57.206 55.803 -0.613 0.000 0.858 141 Q CB -0.360 28.142 28.738 -0.394 0.000 0.907 141 Q HN 0.649 nan 8.270 nan 0.000 0.433 142 T N 0.316 114.450 114.554 -0.700 0.000 2.708 142 T HA -0.134 4.216 4.350 0.000 0.000 0.266 142 T C 1.935 176.297 174.700 -0.562 0.000 1.037 142 T CA 1.691 63.425 62.100 -0.611 0.000 1.146 142 T CB -0.350 68.117 68.868 -0.668 0.000 0.865 142 T HN 0.322 nan 8.240 nan 0.000 0.435 143 T N 1.635 115.829 114.554 -0.599 0.000 2.684 143 T HA -0.105 4.245 4.350 0.000 0.000 0.267 143 T C 1.962 176.103 174.700 -0.932 0.000 1.036 143 T CA 1.384 63.019 62.100 -0.774 0.000 1.148 143 T CB -0.202 68.184 68.868 -0.802 0.000 0.863 143 T HN 0.408 nan 8.240 nan 0.000 0.436 144 K N 0.115 120.040 120.400 -0.792 0.000 2.020 144 K HA -0.230 4.090 4.320 0.000 0.000 0.212 144 K C 2.252 178.671 176.600 -0.302 0.000 1.050 144 K CA 1.700 57.634 56.287 -0.589 0.000 0.929 144 K CB -0.169 32.090 32.500 -0.402 0.000 0.714 144 K HN 0.424 nan 8.250 nan 0.000 0.443 145 H N 0.598 119.531 119.070 -0.228 0.000 2.352 145 H HA -0.128 4.428 4.556 0.000 0.000 0.299 145 H C 2.049 177.306 175.328 -0.117 0.000 1.097 145 H CA 1.558 57.523 56.048 -0.140 0.000 1.311 145 H CB -0.370 29.311 29.762 -0.134 0.000 1.377 145 H HN 0.294 nan 8.280 nan 0.000 0.504 146 K N 0.132 120.498 120.400 -0.058 0.000 2.032 146 K HA -0.173 4.147 4.320 0.000 0.000 0.209 146 K C 1.939 178.614 176.600 0.124 0.000 1.048 146 K CA 1.506 57.785 56.287 -0.012 0.000 0.927 146 K CB -0.097 32.349 32.500 -0.089 0.000 0.712 146 K HN 0.191 nan 8.250 nan 0.000 0.441 147 W N 1.598 122.769 121.300 -0.216 0.000 2.436 147 W HA -0.021 4.639 4.660 0.000 0.000 0.284 147 W C 1.845 178.310 176.519 -0.089 0.000 1.225 147 W CA 0.525 57.733 57.345 -0.229 0.000 1.271 147 W CB -0.599 28.534 29.460 -0.544 0.000 1.114 147 W HN 0.285 nan 8.180 nan 0.000 0.559 148 E N 0.017 120.309 120.200 0.152 0.000 2.072 148 E HA -0.131 4.219 4.350 0.000 0.000 0.191 148 E C 2.350 178.864 176.600 -0.143 0.000 0.985 148 E CA 1.516 57.971 56.400 0.091 0.000 0.801 148 E CB -0.383 29.389 29.700 0.119 0.000 0.750 148 E HN 0.098 nan 8.360 nan 0.000 0.452 149 A N 1.051 123.823 122.820 -0.081 0.000 1.969 149 A HA -0.010 4.310 4.320 0.000 0.000 0.218 149 A C 2.186 179.692 177.584 -0.129 0.000 1.169 149 A CA 1.453 53.413 52.037 -0.127 0.000 0.635 149 A CB -0.262 18.721 19.000 -0.030 0.000 0.810 149 A HN 0.258 nan 8.150 nan 0.000 0.445 150 A N -1.880 120.919 122.820 -0.035 0.000 2.275 150 A HA 0.248 4.568 4.320 0.000 0.000 0.212 150 A C 0.543 178.188 177.584 0.102 0.000 1.201 150 A CA 0.228 52.292 52.037 0.046 0.000 0.843 150 A CB -0.606 18.424 19.000 0.051 0.000 0.873 150 A HN 0.587 nan 8.150 nan 0.000 0.492 151 H N -1.420 117.700 119.070 0.083 0.000 2.692 151 H HA -0.141 4.415 4.556 -0.000 0.000 0.316 151 H C 1.199 176.559 175.328 0.054 0.000 1.176 151 H CA 0.579 56.675 56.048 0.080 0.000 1.142 151 H CB -1.911 27.875 29.762 0.040 0.000 1.475 151 H HN 0.300 nan 8.280 nan 0.000 0.423 152 V N 0.049 120.037 119.914 0.123 0.000 2.358 152 V HA -0.269 3.851 4.120 0.000 0.000 0.246 152 V C 2.644 178.795 176.094 0.095 0.000 1.047 152 V CA 2.079 64.379 62.300 -0.000 0.000 1.035 152 V CB -0.611 31.037 31.823 -0.291 0.000 0.658 152 V HN 0.718 nan 8.190 nan 0.000 0.452 153 A N 0.045 123.037 122.820 0.287 0.000 1.883 153 A HA -0.289 4.031 4.320 0.000 0.000 0.217 153 A C 2.095 179.673 177.584 -0.009 0.000 1.186 153 A CA 2.218 54.300 52.037 0.075 0.000 0.624 153 A CB -0.543 18.420 19.000 -0.062 0.000 0.822 153 A HN 0.594 nan 8.150 nan 0.000 0.444 154 E N -0.003 120.227 120.200 0.050 0.000 2.058 154 E HA -0.229 4.121 4.350 0.000 0.000 0.194 154 E C 2.258 178.852 176.600 -0.009 0.000 0.997 154 E CA 1.768 58.180 56.400 0.021 0.000 0.801 154 E CB -0.310 29.424 29.700 0.056 0.000 0.746 154 E HN 0.772 nan 8.360 nan 0.000 0.450 155 Q N 0.091 119.886 119.800 -0.009 0.000 2.084 155 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 155 Q C 2.330 178.299 176.000 -0.051 0.000 0.978 155 Q CA 1.082 56.862 55.803 -0.038 0.000 0.844 155 Q CB -0.197 28.502 28.738 -0.067 0.000 0.898 155 Q HN 0.305 nan 8.270 nan 0.000 0.426 156 L N 0.644 121.814 121.223 -0.088 0.000 2.046 156 L HA -0.196 4.144 4.340 0.000 0.000 0.208 156 L C 2.716 179.585 176.870 -0.002 0.000 1.077 156 L CA 1.463 56.245 54.840 -0.098 0.000 0.747 156 L CB -0.484 41.447 42.059 -0.213 0.000 0.896 156 L HN 0.274 nan 8.230 nan 0.000 0.432 157 R N 0.867 121.343 120.500 -0.040 0.000 2.096 157 R HA -0.146 4.194 4.340 0.000 0.000 0.235 157 R C 2.230 178.492 176.300 -0.064 0.000 1.127 157 R CA 1.396 57.460 56.100 -0.060 0.000 0.968 157 R CB -0.641 29.605 30.300 -0.090 0.000 0.861 157 R HN 0.211 nan 8.270 nan 0.000 0.440 158 A N 0.672 123.474 122.820 -0.029 0.000 1.908 158 A HA -0.224 4.096 4.320 0.000 0.000 0.218 158 A C 2.089 179.687 177.584 0.023 0.000 1.181 158 A CA 1.404 53.427 52.037 -0.022 0.000 0.627 158 A CB -0.868 18.130 19.000 -0.003 0.000 0.818 158 A HN 0.652 nan 8.150 nan 0.000 0.445 159 Y N 0.223 120.499 120.300 -0.038 0.000 2.153 159 Y HA -0.057 4.493 4.550 0.000 0.000 0.289 159 Y C 1.961 177.896 175.900 0.058 0.000 1.127 159 Y CA 1.758 59.871 58.100 0.023 0.000 1.131 159 Y CB -0.277 38.192 38.460 0.016 0.000 0.995 159 Y HN 0.186 nan 8.280 nan 0.000 0.505 160 L N 0.037 121.314 121.223 0.091 0.000 2.083 160 L HA -0.180 4.160 4.340 0.000 0.000 0.209 160 L C 2.170 179.001 176.870 -0.065 0.000 1.083 160 L CA 1.751 56.644 54.840 0.088 0.000 0.752 160 L CB -0.427 41.767 42.059 0.224 0.000 0.899 160 L HN 0.291 nan 8.230 nan 0.000 0.433 161 E N -0.801 119.204 120.200 -0.325 0.000 2.318 161 E HA -0.012 4.338 4.350 0.000 0.000 0.193 161 E C 1.712 178.120 176.600 -0.321 0.000 0.998 161 E CA 0.586 56.574 56.400 -0.686 0.000 0.859 161 E CB 0.253 29.508 29.700 -0.741 0.000 0.812 161 E HN 0.529 nan 8.360 nan 0.000 0.492 162 G N 0.233 108.911 108.800 -0.204 0.000 2.463 162 G HA2 -0.074 3.886 3.960 0.000 0.000 0.211 162 G HA3 -0.074 3.886 3.960 0.000 0.000 0.211 162 G C 1.390 176.202 174.900 -0.147 0.000 1.881 162 G CA 0.369 45.383 45.100 -0.144 0.000 0.722 162 G HN 0.033 nan 8.290 nan 0.000 0.709 163 T N 0.737 115.201 114.554 -0.151 0.000 2.665 163 T HA -0.265 4.085 4.350 0.000 0.000 0.268 163 T C 2.299 176.904 174.700 -0.157 0.000 1.035 163 T CA 1.661 63.675 62.100 -0.144 0.000 1.151 163 T CB -0.758 68.147 68.868 0.061 0.000 0.862 163 T HN 0.366 nan 8.240 nan 0.000 0.438 164 c N 1.180 119.530 118.600 -0.416 0.000 2.413 164 c HA -0.080 4.490 4.570 0.000 0.000 0.276 164 c C 2.797 176.910 174.090 0.040 0.000 1.236 164 c CA 0.806 57.005 56.329 -0.216 0.000 1.735 164 c CB -1.273 41.050 42.510 -0.311 0.000 2.031 164 c HN 0.416 nan 8.230 nan 0.000 0.474 165 V N 0.587 120.505 119.914 0.006 0.000 2.358 165 V HA -0.164 3.956 4.120 0.000 0.000 0.246 165 V C 2.373 178.447 176.094 -0.034 0.000 1.047 165 V CA 2.301 64.628 62.300 0.045 0.000 1.035 165 V CB -0.792 31.090 31.823 0.099 0.000 0.658 165 V HN 0.598 nan 8.190 nan 0.000 0.452 166 E N -0.901 119.237 120.200 -0.104 0.000 2.051 166 E HA -0.258 4.092 4.350 0.000 0.000 0.192 166 E C 2.052 178.486 176.600 -0.276 0.000 0.991 166 E CA 1.831 58.108 56.400 -0.205 0.000 0.799 166 E CB -0.248 29.270 29.700 -0.302 0.000 0.748 166 E HN 0.702 nan 8.360 nan 0.000 0.449 167 W N 0.762 121.924 121.300 -0.230 0.000 2.335 167 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 167 W C 2.283 178.392 176.519 -0.682 0.000 1.213 167 W CA 0.099 57.155 57.345 -0.482 0.000 1.274 167 W CB -0.387 28.903 29.460 -0.283 0.000 1.148 167 W HN 0.142 nan 8.180 nan 0.000 0.498 168 L N 1.173 122.351 121.223 -0.075 0.000 2.012 168 L HA -0.192 4.148 4.340 0.000 0.000 0.210 168 L C 2.309 178.986 176.870 -0.321 0.000 1.073 168 L CA 1.927 56.699 54.840 -0.113 0.000 0.748 168 L CB -0.995 41.040 42.059 -0.040 0.000 0.891 168 L HN -0.057 nan 8.230 nan 0.000 0.431 169 R N -0.871 119.439 120.500 -0.315 0.000 2.091 169 R HA -0.191 4.149 4.340 0.000 0.000 0.238 169 R C 2.471 178.608 176.300 -0.272 0.000 1.136 169 R CA 1.728 57.600 56.100 -0.380 0.000 0.959 169 R CB -0.505 29.757 30.300 -0.062 0.000 0.856 169 R HN 0.405 nan 8.270 nan 0.000 0.437 170 R N 0.117 120.486 120.500 -0.219 0.000 2.083 170 R HA -0.198 4.142 4.340 0.000 0.000 0.237 170 R C 1.837 178.091 176.300 -0.077 0.000 1.137 170 R CA 1.736 57.748 56.100 -0.147 0.000 0.951 170 R CB -0.260 29.926 30.300 -0.189 0.000 0.851 170 R HN 0.211 nan 8.270 nan 0.000 0.434 171 Y N 0.893 121.119 120.300 -0.123 0.000 2.224 171 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 171 Y C 2.218 177.797 175.900 -0.536 0.000 1.146 171 Y CA 0.754 58.683 58.100 -0.284 0.000 1.182 171 Y CB -0.684 37.584 38.460 -0.320 0.000 0.983 171 Y HN 0.063 nan 8.280 nan 0.000 0.524 172 L N 0.148 121.129 121.223 -0.405 0.000 2.083 172 L HA -0.220 4.120 4.340 0.000 0.000 0.209 172 L C 2.423 179.126 176.870 -0.279 0.000 1.083 172 L CA 1.915 56.424 54.840 -0.552 0.000 0.752 172 L CB -0.525 40.897 42.059 -1.063 0.000 0.899 172 L HN 0.362 nan 8.230 nan 0.000 0.433 173 E N -0.089 120.038 120.200 -0.122 0.000 2.028 173 E HA -0.197 4.153 4.350 0.000 0.000 0.190 173 E C 1.615 178.199 176.600 -0.026 0.000 0.984 173 E CA 1.438 57.862 56.400 0.041 0.000 0.800 173 E CB -0.539 29.238 29.700 0.129 0.000 0.758 173 E HN 0.582 nan 8.360 nan 0.000 0.448 174 N N 0.911 119.592 118.700 -0.033 0.000 2.166 174 N HA -0.079 4.661 4.740 0.000 0.000 0.186 174 N C 1.581 177.062 175.510 -0.048 0.000 1.019 174 N CA 0.907 53.966 53.050 0.016 0.000 0.856 174 N CB -0.097 38.461 38.487 0.118 0.000 0.993 174 N HN 0.263 nan 8.380 nan 0.000 0.426 175 G N 0.885 109.489 108.800 -0.327 0.000 3.518 175 G HA2 -0.016 3.944 3.960 0.000 0.000 0.273 175 G HA3 -0.016 3.944 3.960 0.000 0.000 0.273 175 G C 0.987 175.616 174.900 -0.452 0.000 1.199 175 G CA -0.360 44.357 45.100 -0.638 0.000 0.899 175 G HN 0.175 nan 8.290 nan 0.000 0.533 176 K N 0.542 120.812 120.400 -0.217 0.000 2.077 176 K HA -0.232 4.088 4.320 0.000 0.000 0.213 176 K C 2.421 178.972 176.600 -0.081 0.000 1.051 176 K CA 2.332 58.554 56.287 -0.108 0.000 0.929 176 K CB -0.184 32.307 32.500 -0.015 0.000 0.715 176 K HN 0.298 nan 8.250 nan 0.000 0.451 177 E N 0.180 120.344 120.200 -0.061 0.000 2.085 177 E HA -0.184 4.166 4.350 0.000 0.000 0.194 177 E C 1.949 178.522 176.600 -0.045 0.000 0.994 177 E CA 2.109 58.494 56.400 -0.025 0.000 0.801 177 E CB -1.236 nan 29.700 nan 0.000 0.743 177 E HN 0.634 nan 8.360 nan 0.000 0.453 178 T N -0.069 114.421 114.554 -0.105 0.000 2.866 178 T HA 0.172 4.522 4.350 0.000 0.000 0.250 178 T C 2.163 176.751 174.700 -0.188 0.000 1.033 178 T CA 1.026 63.048 62.100 -0.130 0.000 1.145 178 T CB -0.113 68.726 68.868 -0.048 0.000 0.866 178 T HN 0.308 nan 8.240 nan 0.000 0.434 179 L N 0.599 121.672 121.223 -0.251 0.000 2.209 179 L HA 0.137 4.477 4.340 0.000 0.000 0.207 179 L C 2.317 179.218 176.870 0.052 0.000 1.094 179 L CA 0.937 55.688 54.840 -0.149 0.000 0.790 179 L CB -0.332 41.485 42.059 -0.403 0.000 0.932 179 L HN 0.207 nan 8.230 nan 0.000 0.447 180 Q N 0.605 120.419 119.800 0.024 0.000 2.320 180 Q HA 0.048 4.388 4.340 0.000 0.000 0.201 180 Q C 0.347 176.458 176.000 0.186 0.000 0.910 180 Q CA -0.187 55.704 55.803 0.147 0.000 0.946 180 Q CB 0.304 29.118 28.738 0.127 0.000 1.062 180 Q HN 0.448 nan 8.270 nan 0.000 0.503 181 R N 0.074 120.676 120.500 0.170 0.000 2.531 181 R HA 0.323 4.663 4.340 0.000 0.000 0.273 181 R C -0.811 175.670 176.300 0.302 0.000 1.070 181 R CA -0.033 56.176 56.100 0.183 0.000 1.112 181 R CB 0.750 31.117 30.300 0.112 0.000 1.049 181 R HN -0.297 nan 8.270 nan 0.000 0.508 182 T N 1.973 116.683 114.554 0.261 0.000 2.786 182 T HA 0.201 4.551 4.350 0.000 0.000 0.283 182 T C -1.284 173.596 174.700 0.299 0.000 0.992 182 T CA -0.794 61.498 62.100 0.320 0.000 0.954 182 T CB 1.275 70.288 68.868 0.241 0.000 0.934 182 T HN 0.494 nan 8.240 nan 0.000 0.440 183 D N 2.836 123.461 120.400 0.376 0.000 2.412 183 D HA 0.475 5.115 4.640 0.000 0.000 0.224 183 D C 0.228 176.664 176.300 0.226 0.000 1.093 183 D CA -0.299 53.863 54.000 0.271 0.000 0.850 183 D CB 1.204 42.160 40.800 0.260 0.000 1.046 183 D HN 0.683 nan 8.370 nan 0.000 0.507 184 A N 4.263 127.176 122.820 0.155 0.000 2.483 184 A HA 0.367 4.687 4.320 0.000 0.000 0.238 184 A C -2.033 175.546 177.584 -0.008 0.000 1.070 184 A CA -0.882 51.180 52.037 0.041 0.000 0.770 184 A CB -0.135 18.918 19.000 0.088 0.000 1.008 184 A HN 0.315 nan 8.150 nan 0.000 0.497 185 P HA 0.166 nan 4.420 nan 0.000 0.271 185 P C -0.934 176.417 177.300 0.085 0.000 1.216 185 P CA 0.016 63.137 63.100 0.035 0.000 0.771 185 P CB 0.475 32.072 31.700 -0.173 0.000 0.864 186 K N 1.683 122.176 120.400 0.155 0.000 2.276 186 K HA 0.363 4.683 4.320 0.000 0.000 0.285 186 K C 0.572 177.289 176.600 0.196 0.000 1.062 186 K CA -0.240 56.132 56.287 0.141 0.000 0.918 186 K CB 0.403 32.980 32.500 0.129 0.000 1.055 186 K HN 0.479 nan 8.250 nan 0.000 0.477 187 T N 0.439 115.094 114.554 0.168 0.000 2.885 187 T HA 0.496 4.846 4.350 0.000 0.000 0.285 187 T C -0.548 174.317 174.700 0.274 0.000 1.019 187 T CA -0.926 61.293 62.100 0.199 0.000 1.010 187 T CB 1.254 70.179 68.868 0.095 0.000 1.022 187 T HN 0.777 nan 8.240 nan 0.000 0.466 188 H N 0.850 120.038 119.070 0.197 0.000 2.981 188 H HA 0.551 5.107 4.556 -0.000 0.000 0.327 188 H C -1.866 173.659 175.328 0.328 0.000 1.342 188 H CA -1.343 54.822 56.048 0.196 0.000 1.123 188 H CB 1.330 31.168 29.762 0.126 0.000 1.851 188 H HN 0.652 nan 8.280 nan 0.000 0.531 189 M N 1.668 121.482 119.600 0.356 0.000 2.578 189 M HA 0.401 4.881 4.480 0.000 0.000 0.321 189 M C -0.185 176.473 176.300 0.596 0.000 1.182 189 M CA -0.762 54.804 55.300 0.444 0.000 0.965 189 M CB 2.392 35.361 32.600 0.615 0.000 1.694 189 M HN 0.823 nan 8.290 nan 0.000 0.461 190 T N -2.484 112.336 114.554 0.443 0.000 2.930 190 T HA 0.536 4.886 4.350 0.000 0.000 0.290 190 T C -1.064 173.618 174.700 -0.030 0.000 1.052 190 T CA -0.729 61.566 62.100 0.325 0.000 1.017 190 T CB 1.897 70.929 68.868 0.273 0.000 1.137 190 T HN 0.743 nan 8.240 nan 0.000 0.511 191 H N -0.168 118.696 119.070 -0.343 0.000 2.782 191 H HA 0.514 5.070 4.556 0.000 0.000 0.347 191 H C -1.333 173.806 175.328 -0.315 0.000 1.038 191 H CA -0.096 55.577 56.048 -0.625 0.000 1.255 191 H CB 1.113 30.065 29.762 -1.351 0.000 1.623 191 H HN 1.178 nan 8.280 nan 0.000 0.525 192 H N 1.468 120.257 119.070 -0.469 0.000 2.782 192 H HA 0.740 5.296 4.556 0.000 0.000 0.347 192 H C -0.768 174.347 175.328 -0.355 0.000 1.038 192 H CA -0.288 55.602 56.048 -0.262 0.000 1.255 192 H CB 1.352 nan 29.762 nan 0.000 1.623 192 H HN 0.888 nan 8.280 nan 0.000 0.525 193 A N 2.543 125.249 122.820 -0.190 0.000 2.444 193 A HA 0.439 4.759 4.320 0.000 0.000 0.273 193 A C 1.318 178.792 177.584 -0.184 0.000 1.136 193 A CA 0.258 52.187 52.037 -0.181 0.000 0.799 193 A CB -0.445 18.513 19.000 -0.071 0.000 1.081 193 A HN 0.997 nan 8.150 nan 0.000 0.509 194 V N 2.570 122.345 119.914 -0.232 0.000 2.871 194 V HA 0.012 4.132 4.120 0.000 0.000 0.256 194 V C 1.283 177.250 176.094 -0.212 0.000 1.082 194 V CA 1.800 63.976 62.300 -0.208 0.000 1.105 194 V CB -1.391 30.299 31.823 -0.222 0.000 0.713 194 V HN 1.133 nan 8.190 nan 0.000 0.473 195 S N -0.409 115.131 115.700 -0.267 0.000 2.714 195 S HA 0.170 4.640 4.470 0.000 0.000 0.280 195 S C 0.031 174.483 174.600 -0.248 0.000 1.200 195 S CA 0.042 58.066 58.200 -0.293 0.000 0.900 195 S CB 0.982 63.847 63.200 -0.558 0.000 1.235 195 S HN 0.245 nan 8.310 nan 0.000 0.512 196 D N 0.134 120.430 120.400 -0.173 0.000 2.348 196 D HA -0.010 4.630 4.640 0.000 0.000 0.216 196 D C 1.239 177.531 176.300 -0.014 0.000 0.970 196 D CA 1.358 55.331 54.000 -0.046 0.000 0.889 196 D CB -0.500 40.328 40.800 0.047 0.000 0.912 196 D HN 0.768 nan 8.370 nan 0.000 0.524 197 H N -1.748 117.304 119.070 -0.029 0.000 3.170 197 H HA 0.421 4.977 4.556 0.000 0.000 0.264 197 H C -0.269 175.030 175.328 -0.049 0.000 1.113 197 H CA -0.341 55.690 56.048 -0.029 0.000 1.194 197 H CB 0.524 30.272 29.762 -0.023 0.000 1.553 197 H HN 0.079 nan 8.280 nan 0.000 0.538 198 E N 0.746 120.776 120.200 -0.283 0.000 2.408 198 E HA 0.737 5.087 4.350 0.000 0.000 0.275 198 E C -1.373 175.063 176.600 -0.273 0.000 0.935 198 E CA -1.137 55.132 56.400 -0.218 0.000 0.775 198 E CB 3.011 32.590 29.700 -0.201 0.000 1.277 198 E HN 0.330 nan 8.360 nan 0.000 0.455 199 A N 1.054 123.678 122.820 -0.327 0.000 2.449 199 A HA 0.608 4.928 4.320 0.000 0.000 0.302 199 A C -0.769 176.487 177.584 -0.546 0.000 1.048 199 A CA -0.665 51.073 52.037 -0.499 0.000 0.708 199 A CB 1.753 20.327 19.000 -0.709 0.000 1.274 199 A HN 0.417 nan 8.150 nan 0.000 0.410 200 T N 2.505 116.733 114.554 -0.543 0.000 2.780 200 T HA 0.495 4.845 4.350 0.000 0.000 0.294 200 T C -0.227 174.117 174.700 -0.594 0.000 0.949 200 T CA 0.198 61.999 62.100 -0.498 0.000 1.074 200 T CB 0.034 68.684 68.868 -0.363 0.000 0.910 200 T HN 0.412 nan 8.240 nan 0.000 0.501 201 L N 3.869 124.732 121.223 -0.600 0.000 2.296 201 L HA 0.585 4.926 4.340 0.000 0.000 0.286 201 L C 0.353 177.072 176.870 -0.253 0.000 1.023 201 L CA -0.714 53.835 54.840 -0.486 0.000 0.812 201 L CB 1.397 43.050 42.059 -0.675 0.000 1.223 201 L HN 0.444 nan 8.230 nan 0.000 0.421 202 R N 2.885 123.388 120.500 0.005 0.000 2.480 202 R HA 0.482 4.822 4.340 0.000 0.000 0.306 202 R C -1.467 174.985 176.300 0.254 0.000 0.958 202 R CA -0.445 55.696 56.100 0.068 0.000 0.861 202 R CB 1.777 31.914 30.300 -0.270 0.000 1.171 202 R HN 0.682 nan 8.270 nan 0.000 0.445 203 c N 6.054 124.826 118.600 0.287 0.000 2.303 203 c HA 0.599 5.169 4.570 0.000 0.000 0.326 203 c C -1.147 172.907 174.090 -0.059 0.000 1.285 203 c CA -0.556 55.829 56.329 0.093 0.000 1.675 203 c CB -0.286 42.095 42.510 -0.216 0.000 2.289 203 c HN 0.901 nan 8.230 nan 0.000 0.512 204 W N 3.959 125.214 121.300 -0.076 0.000 2.606 204 W HA 0.641 5.301 4.660 -0.000 0.000 0.332 204 W C -0.148 176.404 176.519 0.055 0.000 1.052 204 W CA -0.374 56.967 57.345 -0.007 0.000 1.223 204 W CB 1.663 30.965 29.460 -0.262 0.000 1.383 204 W HN 0.903 nan 8.180 nan 0.000 0.524 205 A N 4.391 127.472 122.820 0.436 0.000 2.335 205 A HA 0.868 5.188 4.320 0.000 0.000 0.304 205 A C -1.457 176.505 177.584 0.630 0.000 1.118 205 A CA -0.548 51.715 52.037 0.378 0.000 0.757 205 A CB 0.598 19.661 19.000 0.106 0.000 1.188 205 A HN 0.683 nan 8.150 nan 0.000 0.460 206 L N 1.229 122.768 121.223 0.526 0.000 2.354 206 L HA 0.634 4.974 4.340 0.000 0.000 0.264 206 L C 0.979 178.032 176.870 0.306 0.000 1.008 206 L CA -0.738 54.343 54.840 0.401 0.000 0.819 206 L CB 2.050 44.280 42.059 0.286 0.000 1.339 206 L HN 0.927 nan 8.230 nan 0.000 0.420 207 S N 1.230 116.998 115.700 0.113 0.000 3.698 207 S HA -0.205 4.265 4.470 0.000 0.000 0.338 207 S C -0.289 174.393 174.600 0.137 0.000 1.089 207 S CA 0.795 59.033 58.200 0.065 0.000 0.991 207 S CB -1.225 62.024 63.200 0.081 0.000 0.909 207 S HN 0.501 nan 8.310 nan 0.000 0.485 208 F N -0.375 119.656 119.950 0.134 0.000 2.440 208 F HA 0.845 5.372 4.527 -0.000 0.000 0.328 208 F C -0.537 175.484 175.800 0.369 0.000 1.070 208 F CA -1.354 56.702 58.000 0.092 0.000 1.011 208 F CB 0.638 39.501 39.000 -0.229 0.000 1.226 208 F HN 0.138 nan 8.300 nan 0.000 0.491 209 Y N 2.437 123.013 120.300 0.459 0.000 2.480 209 Y HA 0.460 5.010 4.550 -0.000 0.000 0.329 209 Y C -2.897 173.314 175.900 0.519 0.000 1.127 209 Y CA -2.267 56.122 58.100 0.482 0.000 1.037 209 Y CB 2.299 40.956 38.460 0.328 0.000 1.320 209 Y HN 0.508 nan 8.280 nan 0.000 0.446 210 P HA 0.219 nan 4.420 nan 0.000 0.293 210 P C -0.139 177.064 177.300 -0.162 0.000 1.298 210 P CA 0.435 63.042 63.100 -0.821 0.000 0.757 210 P CB 0.854 32.164 31.700 -0.650 0.000 1.262 211 A N -1.235 121.271 122.820 -0.523 0.000 2.014 211 A HA -0.077 4.243 4.320 0.000 0.000 0.218 211 A C 1.127 178.688 177.584 -0.039 0.000 1.163 211 A CA 0.917 52.634 52.037 -0.534 0.000 0.652 211 A CB -1.099 17.127 19.000 -1.290 0.000 0.808 211 A HN 0.557 nan 8.150 nan 0.000 0.449 212 E N 0.038 120.156 120.200 -0.137 0.000 2.480 212 E HA 0.368 4.718 4.350 0.000 0.000 0.258 212 E C -0.577 175.987 176.600 -0.061 0.000 0.984 212 E CA 0.522 56.853 56.400 -0.116 0.000 0.930 212 E CB -0.024 29.569 29.700 -0.179 0.000 0.936 212 E HN 0.413 nan 8.360 nan 0.000 0.466 213 I N 2.831 123.359 120.570 -0.070 0.000 2.908 213 I HA 0.314 4.484 4.170 0.000 0.000 0.300 213 I C -1.342 174.711 176.117 -0.106 0.000 1.385 213 I CA -0.380 60.850 61.300 -0.117 0.000 1.004 213 I CB 2.271 40.064 38.000 -0.345 0.000 1.309 213 I HN 0.435 nan 8.210 nan 0.000 0.449 214 T N 6.446 120.937 114.554 -0.105 0.000 2.812 214 T HA 0.629 4.979 4.350 0.000 0.000 0.282 214 T C -1.238 173.411 174.700 -0.086 0.000 0.990 214 T CA -0.330 61.722 62.100 -0.080 0.000 0.960 214 T CB 1.452 70.282 68.868 -0.062 0.000 0.948 214 T HN 0.342 nan 8.240 nan 0.000 0.438 215 L N 3.421 124.598 121.223 -0.077 0.000 2.404 215 L HA 0.730 5.070 4.340 0.000 0.000 0.272 215 L C -0.718 176.115 176.870 -0.061 0.000 0.980 215 L CA 0.157 54.944 54.840 -0.088 0.000 0.836 215 L CB 1.918 43.921 42.059 -0.094 0.000 1.238 215 L HN 0.675 nan 8.230 nan 0.000 0.408 216 T N 2.566 117.078 114.554 -0.069 0.000 2.896 216 T HA 0.502 4.852 4.350 0.000 0.000 0.297 216 T C -1.547 173.130 174.700 -0.037 0.000 1.108 216 T CA -0.302 61.799 62.100 0.001 0.000 1.004 216 T CB 1.188 70.063 68.868 0.011 0.000 1.159 216 T HN 0.468 nan 8.240 nan 0.000 0.499 217 W N 1.463 122.846 121.300 0.138 0.000 2.606 217 W HA 0.615 5.275 4.660 0.000 0.000 0.332 217 W C 0.098 176.721 176.519 0.175 0.000 1.052 217 W CA -0.528 56.937 57.345 0.200 0.000 1.223 217 W CB 1.366 30.939 29.460 0.189 0.000 1.383 217 W HN 0.432 nan 8.180 nan 0.000 0.524 218 Q N 2.168 122.279 119.800 0.518 0.000 2.413 218 Q HA 0.520 4.860 4.340 0.000 0.000 0.276 218 Q C -0.884 175.232 176.000 0.193 0.000 1.099 218 Q CA -1.349 54.617 55.803 0.271 0.000 0.814 218 Q CB 3.119 31.953 28.738 0.160 0.000 1.379 218 Q HN 0.371 nan 8.270 nan 0.000 0.436 219 R N 1.369 121.842 120.500 -0.046 0.000 2.437 219 R HA 0.172 4.512 4.340 0.000 0.000 0.310 219 R C -1.028 175.174 176.300 -0.163 0.000 0.955 219 R CA -0.203 55.687 56.100 -0.351 0.000 0.851 219 R CB 0.687 30.628 30.300 -0.600 0.000 1.161 219 R HN 0.640 nan 8.270 nan 0.000 0.446 220 D N 3.462 123.787 120.400 -0.125 0.000 2.737 220 D HA -0.190 4.450 4.640 0.000 0.000 0.233 220 D C 0.709 177.006 176.300 -0.005 0.000 1.155 220 D CA 1.956 55.931 54.000 -0.042 0.000 0.667 220 D CB -1.076 39.693 40.800 -0.051 0.000 1.060 220 D HN 1.058 nan 8.370 nan 0.000 0.427 221 G N -1.175 107.645 108.800 0.032 0.000 2.153 221 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 221 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 221 G C 0.036 174.927 174.900 -0.015 0.000 0.994 221 G CA 0.640 45.760 45.100 0.034 0.000 0.698 221 G HN 0.427 nan 8.290 nan 0.000 0.521 222 E N 0.327 120.518 120.200 -0.015 0.000 2.235 222 E HA 0.544 4.894 4.350 0.000 0.000 0.265 222 E C 0.315 176.913 176.600 -0.004 0.000 0.940 222 E CA 0.185 56.573 56.400 -0.020 0.000 0.819 222 E CB 0.736 30.422 29.700 -0.023 0.000 1.206 222 E HN 0.542 nan 8.360 nan 0.000 0.409 223 D N 1.159 121.556 120.400 -0.004 0.000 2.488 223 D HA 0.035 4.675 4.640 0.000 0.000 0.238 223 D C 0.401 176.729 176.300 0.047 0.000 1.138 223 D CA 0.168 54.178 54.000 0.017 0.000 0.873 223 D CB 0.252 nan 40.800 nan 0.000 1.183 223 D HN 0.145 nan 8.370 nan 0.000 0.458 224 Q N 0.989 120.843 119.800 0.090 0.000 2.115 224 Q HA 0.103 4.443 4.340 0.000 0.000 0.249 224 Q C 1.692 177.757 176.000 0.109 0.000 0.830 224 Q CA 0.018 55.892 55.803 0.119 0.000 1.104 224 Q CB 0.652 29.515 28.738 0.209 0.000 1.207 224 Q HN 0.732 nan 8.270 nan 0.000 0.464 225 T N 0.914 115.512 114.554 0.074 0.000 2.665 225 T HA -0.201 4.149 4.350 0.000 0.000 0.268 225 T C 1.625 176.355 174.700 0.050 0.000 1.035 225 T CA 1.523 63.659 62.100 0.060 0.000 1.151 225 T CB 0.149 69.036 68.868 0.033 0.000 0.862 225 T HN 0.377 nan 8.240 nan 0.000 0.438 226 Q N 0.278 120.102 119.800 0.039 0.000 2.369 226 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 226 Q C 1.210 177.228 176.000 0.031 0.000 0.963 226 Q CA 0.725 56.545 55.803 0.028 0.000 0.894 226 Q CB 0.182 28.932 28.738 0.021 0.000 0.965 226 Q HN 0.494 nan 8.270 nan 0.000 0.475 227 D N -0.164 120.263 120.400 0.045 0.000 2.369 227 D HA 0.051 4.691 4.640 0.000 0.000 0.211 227 D C -0.236 176.084 176.300 0.032 0.000 1.077 227 D CA 0.330 54.351 54.000 0.035 0.000 0.842 227 D CB 0.765 41.594 40.800 0.048 0.000 0.947 227 D HN 0.016 nan 8.370 nan 0.000 0.509 228 T N 0.939 115.532 114.554 0.066 0.000 2.795 228 T HA 0.198 4.548 4.350 0.000 0.000 0.282 228 T C 0.024 174.770 174.700 0.076 0.000 0.980 228 T CA -0.522 61.637 62.100 0.098 0.000 1.012 228 T CB 2.416 71.400 68.868 0.193 0.000 0.936 228 T HN -0.040 nan 8.240 nan 0.000 0.457 229 E N 3.043 123.300 120.200 0.094 0.000 2.130 229 E HA 0.410 4.760 4.350 0.000 0.000 0.284 229 E C -1.238 175.387 176.600 0.041 0.000 1.018 229 E CA -0.716 55.730 56.400 0.078 0.000 0.817 229 E CB 0.455 30.247 29.700 0.153 0.000 1.078 229 E HN 0.316 nan 8.360 nan 0.000 0.396 230 L N 6.711 127.880 121.223 -0.091 0.000 2.343 230 L HA 0.338 4.678 4.340 0.000 0.000 0.278 230 L C -0.877 175.781 176.870 -0.354 0.000 0.996 230 L CA -0.875 53.856 54.840 -0.182 0.000 0.831 230 L CB 1.548 43.561 42.059 -0.076 0.000 1.232 230 L HN 0.458 nan 8.230 nan 0.000 0.413 231 V N 1.490 121.014 119.914 -0.649 0.000 2.904 231 V HA 0.518 4.638 4.120 0.000 0.000 0.305 231 V C 0.336 176.221 176.094 -0.347 0.000 1.067 231 V CA -0.801 61.127 62.300 -0.620 0.000 1.044 231 V CB 0.928 32.136 31.823 -1.025 0.000 1.050 231 V HN 0.805 nan 8.190 nan 0.000 0.475 232 E N 1.452 121.512 120.200 -0.233 0.000 2.413 232 E HA 0.130 4.480 4.350 0.000 0.000 0.263 232 E C 0.102 176.649 176.600 -0.088 0.000 1.015 232 E CA 0.016 56.338 56.400 -0.130 0.000 0.916 232 E CB 0.488 30.133 29.700 -0.092 0.000 0.947 232 E HN 0.840 nan 8.360 nan 0.000 0.440 233 T N 3.912 118.454 114.554 -0.021 0.000 2.934 233 T HA 0.029 4.379 4.350 0.000 0.000 0.306 233 T C 0.334 175.102 174.700 0.113 0.000 1.042 233 T CA 0.411 62.563 62.100 0.086 0.000 1.145 233 T CB 0.074 69.005 68.868 0.106 0.000 0.982 233 T HN 0.428 nan 8.240 nan 0.000 0.544 234 R N 3.104 123.712 120.500 0.181 0.000 2.686 234 R HA 0.557 4.897 4.340 0.000 0.000 0.283 234 R C -3.318 173.088 176.300 0.177 0.000 0.978 234 R CA -2.459 53.734 56.100 0.155 0.000 0.897 234 R CB 1.587 31.934 30.300 0.077 0.000 1.192 234 R HN 0.271 nan 8.270 nan 0.000 0.457 235 P HA 0.097 nan 4.420 nan 0.000 0.280 235 P C -0.044 177.144 177.300 -0.186 0.000 1.244 235 P CA -0.178 62.782 63.100 -0.234 0.000 0.784 235 P CB 1.673 33.276 31.700 -0.162 0.000 0.913 236 A N 2.947 125.597 122.820 -0.283 0.000 2.067 236 A HA 0.305 4.625 4.320 0.000 0.000 0.217 236 A C 1.654 179.160 177.584 -0.131 0.000 1.156 236 A CA 1.355 53.302 52.037 -0.151 0.000 0.683 236 A CB -1.175 17.732 19.000 -0.156 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.455 237 G N -0.066 108.625 108.800 -0.181 0.000 2.195 237 G HA2 -0.242 3.718 3.960 0.000 0.000 0.224 237 G HA3 -0.242 3.718 3.960 0.000 0.000 0.224 237 G C 0.337 175.163 174.900 -0.123 0.000 0.990 237 G CA 0.764 45.787 45.100 -0.128 0.000 0.639 237 G HN 0.813 nan 8.290 nan 0.000 0.514 238 D N -0.133 120.182 120.400 -0.143 0.000 2.440 238 D HA 0.439 5.079 4.640 0.000 0.000 0.216 238 D C 1.643 177.867 176.300 -0.126 0.000 1.150 238 D CA 0.514 54.447 54.000 -0.111 0.000 0.832 238 D CB -0.257 40.492 40.800 -0.085 0.000 0.992 238 D HN 1.560 nan 8.370 nan 0.000 0.502 239 G N 0.104 108.794 108.800 -0.183 0.000 2.176 239 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 239 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 239 G C 0.475 175.260 174.900 -0.191 0.000 0.986 239 G CA 0.428 45.431 45.100 -0.162 0.000 0.643 239 G HN 0.821 nan 8.290 nan 0.000 0.522 240 T N -1.621 112.752 114.554 -0.301 0.000 2.937 240 T HA 0.830 5.180 4.350 0.000 0.000 0.283 240 T C -0.259 173.988 174.700 -0.756 0.000 1.012 240 T CA -0.848 61.096 62.100 -0.260 0.000 0.997 240 T CB 2.261 71.062 68.868 -0.110 0.000 1.136 240 T HN 0.433 nan 8.240 nan 0.000 0.551 241 F N -0.319 119.364 119.950 -0.446 0.000 2.611 241 F HA 0.632 5.159 4.527 -0.000 0.000 0.324 241 F C 0.365 175.611 175.800 -0.923 0.000 1.061 241 F CA -0.966 56.632 58.000 -0.671 0.000 0.954 241 F CB 2.381 40.952 39.000 -0.716 0.000 1.301 241 F HN 0.572 nan 8.300 nan 0.000 0.482 242 Q N 1.007 120.703 119.800 -0.173 0.000 2.451 242 Q HA 0.647 4.987 4.340 0.000 0.000 0.281 242 Q C -1.421 174.813 176.000 0.389 0.000 1.099 242 Q CA -1.309 54.615 55.803 0.201 0.000 0.806 242 Q CB 3.813 32.714 28.738 0.271 0.000 1.419 242 Q HN 0.536 nan 8.270 nan 0.000 0.427 243 K N 1.277 121.965 120.400 0.479 0.000 2.587 243 K HA 0.467 4.787 4.320 0.000 0.000 0.276 243 K C -1.953 174.718 176.600 0.118 0.000 0.956 243 K CA -0.596 55.811 56.287 0.200 0.000 0.857 243 K CB 1.907 34.534 32.500 0.211 0.000 1.431 243 K HN 0.746 nan 8.250 nan 0.000 0.420 244 W N 0.823 121.991 121.300 -0.219 0.000 3.029 244 W HA 0.835 5.495 4.660 -0.000 0.000 0.339 244 W C -1.865 174.511 176.519 -0.239 0.000 1.198 244 W CA -1.119 55.961 57.345 -0.443 0.000 1.148 244 W CB 1.357 30.127 29.460 -1.151 0.000 1.451 244 W HN 0.674 nan 8.180 nan 0.000 0.564 245 A N 1.206 124.222 122.820 0.327 0.000 2.422 245 A HA 0.858 5.178 4.320 0.000 0.000 0.302 245 A C -1.456 176.523 177.584 0.658 0.000 1.041 245 A CA -0.526 51.755 52.037 0.407 0.000 0.708 245 A CB 1.319 20.476 19.000 0.262 0.000 1.257 245 A HN 1.304 nan 8.150 nan 0.000 0.414 246 A N 1.176 124.303 122.820 0.511 0.000 2.435 246 A HA 0.853 5.173 4.320 0.000 0.000 0.304 246 A C -0.439 177.055 177.584 -0.150 0.000 1.064 246 A CA -0.207 51.922 52.037 0.153 0.000 0.727 246 A CB 1.443 20.465 19.000 0.037 0.000 1.284 246 A HN 2.190 nan 8.150 nan 0.000 0.415 247 V N -0.508 119.057 119.914 -0.582 0.000 2.823 247 V HA 0.835 4.955 4.120 0.000 0.000 0.312 247 V C -0.572 175.191 176.094 -0.551 0.000 1.072 247 V CA -0.853 61.107 62.300 -0.567 0.000 0.937 247 V CB 1.422 32.769 31.823 -0.794 0.000 1.013 247 V HN 0.664 nan 8.190 nan 0.000 0.430 248 V N 4.290 123.971 119.914 -0.387 0.000 2.370 248 V HA 0.635 4.755 4.120 0.000 0.000 0.279 248 V C 0.199 176.066 176.094 -0.377 0.000 1.029 248 V CA -0.122 61.963 62.300 -0.358 0.000 0.870 248 V CB 1.331 33.021 31.823 -0.222 0.000 0.984 248 V HN 1.079 nan 8.190 nan 0.000 0.451 249 V N 3.972 123.612 119.914 -0.457 0.000 2.769 249 V HA 0.754 4.874 4.120 0.000 0.000 0.312 249 V C -2.811 173.158 176.094 -0.208 0.000 1.061 249 V CA -3.019 59.022 62.300 -0.431 0.000 0.931 249 V CB 1.975 33.301 31.823 -0.830 0.000 1.010 249 V HN 0.640 nan 8.190 nan 0.000 0.433 250 P HA 0.215 nan 4.420 nan 0.000 0.268 250 P C -0.146 177.153 177.300 -0.003 0.000 1.204 250 P CA 0.341 63.440 63.100 -0.001 0.000 0.768 250 P CB 0.459 32.191 31.700 0.054 0.000 0.842 251 S N 2.389 118.091 115.700 0.003 0.000 2.544 251 S HA 0.326 4.796 4.470 0.000 0.000 0.290 251 S C 1.574 176.206 174.600 0.054 0.000 1.276 251 S CA 0.998 59.210 58.200 0.020 0.000 1.075 251 S CB -0.461 62.752 63.200 0.022 0.000 0.849 251 S HN 0.907 nan 8.310 nan 0.000 0.494 252 G N 2.828 111.671 108.800 0.072 0.000 2.213 252 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 252 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 252 G C 0.406 175.370 174.900 0.107 0.000 0.991 252 G CA 0.082 45.233 45.100 0.084 0.000 0.629 252 G HN 0.640 nan 8.290 nan 0.000 0.517 253 Q N -0.151 119.722 119.800 0.121 0.000 2.220 253 Q HA 0.302 4.642 4.340 0.000 0.000 0.205 253 Q C 1.764 177.930 176.000 0.277 0.000 0.865 253 Q CA 0.211 56.126 55.803 0.188 0.000 0.960 253 Q CB 0.261 29.137 28.738 0.229 0.000 1.097 253 Q HN 0.589 nan 8.270 nan 0.000 0.493 254 E N 1.541 121.864 120.200 0.205 0.000 2.114 254 E HA -0.290 4.060 4.350 0.000 0.000 0.199 254 E C 1.819 178.640 176.600 0.368 0.000 1.008 254 E CA 1.838 58.382 56.400 0.241 0.000 0.810 254 E CB -0.059 29.786 29.700 0.242 0.000 0.739 254 E HN 0.475 nan 8.360 nan 0.000 0.456 255 Q N 0.334 120.312 119.800 0.297 0.000 2.364 255 Q HA -0.107 4.233 4.340 0.000 0.000 0.209 255 Q C 1.626 177.761 176.000 0.224 0.000 0.977 255 Q CA 1.022 56.974 55.803 0.249 0.000 0.885 255 Q CB -0.105 28.734 28.738 0.170 0.000 0.941 255 Q HN 0.182 nan 8.270 nan 0.000 0.464 256 R N -0.614 120.024 120.500 0.229 0.000 2.236 256 R HA 0.056 4.396 4.340 0.000 0.000 0.208 256 R C -0.200 176.112 176.300 0.020 0.000 1.036 256 R CA 0.375 56.515 56.100 0.066 0.000 1.001 256 R CB 0.139 30.390 30.300 -0.083 0.000 0.896 256 R HN 0.242 nan 8.270 nan 0.000 0.464 257 Y N 0.453 120.876 120.300 0.206 0.000 2.361 257 Y HA 0.224 4.774 4.550 -0.000 0.000 0.332 257 Y C 0.542 176.717 175.900 0.458 0.000 1.101 257 Y CA -0.558 57.737 58.100 0.325 0.000 1.137 257 Y CB 1.856 40.444 38.460 0.212 0.000 1.207 257 Y HN -0.118 nan 8.280 nan 0.000 0.463 258 T N -0.900 114.022 114.554 0.613 0.000 2.912 258 T HA 0.456 4.806 4.350 0.000 0.000 0.299 258 T C -1.050 173.638 174.700 -0.019 0.000 1.052 258 T CA -0.888 61.371 62.100 0.264 0.000 0.996 258 T CB 1.037 69.952 68.868 0.079 0.000 1.070 258 T HN 0.789 nan 8.240 nan 0.000 0.465 259 c N 3.834 122.079 118.600 -0.592 0.000 2.341 259 c HA 0.641 5.211 4.570 0.000 0.000 0.338 259 c C -0.422 173.299 174.090 -0.615 0.000 1.257 259 c CA -0.295 55.486 56.329 -0.915 0.000 1.883 259 c CB -0.611 41.149 42.510 -1.249 0.000 2.334 259 c HN 1.002 nan 8.230 nan 0.000 0.524 260 H N 3.944 122.830 119.070 -0.307 0.000 2.529 260 H HA 0.565 5.121 4.556 -0.000 0.000 0.348 260 H C -0.969 174.263 175.328 -0.159 0.000 1.079 260 H CA -0.354 55.593 56.048 -0.167 0.000 1.198 260 H CB 1.933 31.632 29.762 -0.104 0.000 1.521 260 H HN 0.537 nan 8.280 nan 0.000 0.514 261 V N 3.670 123.562 119.914 -0.037 0.000 2.531 261 V HA 0.247 4.367 4.120 0.000 0.000 0.301 261 V C -0.278 175.797 176.094 -0.031 0.000 1.034 261 V CA -0.779 61.482 62.300 -0.065 0.000 0.865 261 V CB 2.110 33.876 31.823 -0.095 0.000 0.995 261 V HN 0.717 nan 8.190 nan 0.000 0.424 262 Q N 2.815 122.592 119.800 -0.039 0.000 2.340 262 Q HA 0.687 5.027 4.340 0.000 0.000 0.268 262 Q C -1.395 174.602 176.000 -0.006 0.000 1.031 262 Q CA -0.688 55.103 55.803 -0.021 0.000 0.804 262 Q CB 2.882 31.600 28.738 -0.034 0.000 1.286 262 Q HN 0.914 nan 8.270 nan 0.000 0.448 263 H N -0.169 118.839 119.070 -0.103 0.000 3.094 263 H HA 0.035 4.591 4.556 -0.000 0.000 0.346 263 H C 0.071 175.367 175.328 -0.055 0.000 1.238 263 H CA -0.323 55.657 56.048 -0.113 0.000 1.209 263 H CB 1.552 31.217 29.762 -0.163 0.000 1.911 263 H HN 0.736 nan 8.280 nan 0.000 0.540 264 E N 2.265 122.125 120.200 -0.568 0.000 2.171 264 E HA -0.137 4.213 4.350 0.000 0.000 0.197 264 E C 1.333 177.935 176.600 0.003 0.000 0.997 264 E CA 1.534 57.779 56.400 -0.259 0.000 0.810 264 E CB -0.317 29.188 29.700 -0.325 0.000 0.738 264 E HN 0.786 nan 8.360 nan 0.000 0.467 265 G N 0.422 109.396 108.800 0.291 0.000 2.813 265 G HA2 0.059 4.019 3.960 0.000 0.000 0.209 265 G HA3 0.059 4.019 3.960 0.000 0.000 0.209 265 G C 0.506 175.516 174.900 0.183 0.000 1.150 265 G CA -0.198 45.083 45.100 0.302 0.000 0.785 265 G HN 0.076 nan 8.290 nan 0.000 0.535 266 L N 1.473 122.788 121.223 0.152 0.000 2.276 266 L HA 0.296 4.636 4.340 0.000 0.000 0.286 266 L C -1.130 175.770 176.870 0.050 0.000 1.024 266 L CA -1.901 52.989 54.840 0.084 0.000 0.826 266 L CB 2.217 44.318 42.059 0.069 0.000 1.211 266 L HN -0.091 nan 8.230 nan 0.000 0.422 267 P HA -0.108 nan 4.420 nan 0.000 0.219 267 P C -0.313 176.998 177.300 0.018 0.000 1.146 267 P CA 1.222 64.338 63.100 0.027 0.000 0.808 267 P CB 0.299 32.014 31.700 0.026 0.000 0.779 268 K N -0.474 119.938 120.400 0.020 0.000 2.513 268 K HA 0.454 4.774 4.320 0.000 0.000 0.251 268 K C -2.868 173.742 176.600 0.016 0.000 0.939 268 K CA -2.391 53.905 56.287 0.015 0.000 0.793 268 K CB 1.629 34.137 32.500 0.014 0.000 1.241 268 K HN -0.243 nan 8.250 nan 0.000 0.431 269 P HA -0.031 nan 4.420 nan 0.000 0.266 269 P C -0.782 176.524 177.300 0.010 0.000 1.193 269 P CA 0.077 63.188 63.100 0.018 0.000 0.770 269 P CB 0.467 32.187 31.700 0.034 0.000 0.836 270 L N 1.879 123.095 121.223 -0.010 0.000 2.343 270 L HA 0.452 4.792 4.340 0.000 0.000 0.275 270 L C 0.477 177.286 176.870 -0.102 0.000 1.056 270 L CA -0.153 54.661 54.840 -0.042 0.000 0.804 270 L CB 1.156 43.188 42.059 -0.047 0.000 1.203 270 L HN 0.287 nan 8.230 nan 0.000 0.440 271 T N 3.784 118.254 114.554 -0.141 0.000 2.840 271 T HA 0.589 4.939 4.350 0.000 0.000 0.287 271 T C -0.446 174.133 174.700 -0.201 0.000 0.991 271 T CA -0.466 61.456 62.100 -0.296 0.000 0.964 271 T CB 1.192 69.901 68.868 -0.264 0.000 0.954 271 T HN 0.264 nan 8.240 nan 0.000 0.438 272 L N 2.929 124.009 121.223 -0.238 0.000 2.346 272 L HA 0.724 5.064 4.340 0.000 0.000 0.274 272 L C 0.048 176.897 176.870 -0.034 0.000 1.007 272 L CA -1.042 53.735 54.840 -0.105 0.000 0.818 272 L CB 2.233 44.245 42.059 -0.078 0.000 1.284 272 L HN 0.402 nan 8.230 nan 0.000 0.424 273 R N 1.885 122.429 120.500 0.073 0.000 2.621 273 R HA 0.241 4.581 4.340 0.000 0.000 0.284 273 R C -1.404 175.043 176.300 0.246 0.000 0.998 273 R CA -0.639 55.578 56.100 0.194 0.000 0.895 273 R CB 2.236 32.615 30.300 0.131 0.000 1.195 273 R HN 0.694 nan 8.270 nan 0.000 0.450 274 W N 6.223 127.643 121.300 0.199 0.000 2.605 274 W HA 0.088 4.749 4.660 0.001 0.000 0.327 274 W C -0.219 176.364 176.519 0.106 0.000 1.332 274 W CA 0.421 57.862 57.345 0.159 0.000 1.403 274 W CB 0.772 30.349 29.460 0.195 0.000 1.452 274 W HN 0.811 nan 8.180 nan 0.000 0.503 275 E N 4.123 124.179 120.200 -0.240 0.000 2.290 275 E HA 0.307 4.657 4.350 0.000 0.000 0.199 275 E C -1.182 175.274 176.600 -0.240 0.000 0.912 275 E CA 0.366 56.684 56.400 -0.137 0.000 0.924 275 E CB 0.054 29.693 29.700 -0.102 0.000 0.901 275 E HN 0.477 nan 8.360 nan 0.000 0.487 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 nan 63.100 nan 0.000 0.800 276 P CB 0.000 nan 31.700 nan 0.000 0.726