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 1x7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNVKAQ SQTDRVDLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HAAEQQRAYL EGRcVEWLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWE 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 0.001 0.000 0.244 1 G C 0.000 174.746 174.900 -0.257 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 2 S N 1.180 116.685 115.700 -0.325 0.000 2.601 2 S HA 0.738 5.208 4.470 0.001 0.000 0.271 2 S C -0.431 173.838 174.600 -0.552 0.000 1.305 2 S CA -0.213 57.812 58.200 -0.292 0.000 1.022 2 S CB 1.000 64.103 63.200 -0.162 0.000 0.940 2 S HN 0.385 nan 8.310 nan 0.000 0.525 3 H N -0.175 118.896 119.070 0.001 0.000 3.008 3 H HA 0.572 5.128 4.556 0.001 0.000 0.354 3 H C -1.003 174.350 175.328 0.040 0.000 1.252 3 H CA -0.599 55.463 56.048 0.024 0.000 1.117 3 H CB 1.932 31.710 29.762 0.028 0.000 1.857 3 H HN 0.543 nan 8.280 nan 0.000 0.547 4 S N 1.007 116.833 115.700 0.210 0.000 2.569 4 S HA 0.528 4.999 4.470 0.001 0.000 0.280 4 S C -0.702 174.016 174.600 0.196 0.000 1.111 4 S CA -0.756 57.543 58.200 0.165 0.000 0.887 4 S CB 2.709 65.972 63.200 0.105 0.000 1.095 4 S HN 0.537 nan 8.310 nan 0.000 0.476 5 M N 2.459 122.177 119.600 0.197 0.000 2.395 5 M HA 0.617 5.097 4.480 0.001 0.000 0.307 5 M C -1.604 174.777 176.300 0.135 0.000 1.091 5 M CA -0.380 55.053 55.300 0.222 0.000 0.919 5 M CB 1.159 33.937 32.600 0.297 0.000 1.662 5 M HN 0.507 nan 8.290 nan 0.000 0.440 6 R N 3.344 123.864 120.500 0.034 0.000 2.651 6 R HA 0.461 4.801 4.340 0.001 0.000 0.278 6 R C -2.120 173.900 176.300 -0.467 0.000 1.010 6 R CA -0.589 55.377 56.100 -0.222 0.000 0.896 6 R CB 1.943 32.077 30.300 -0.276 0.000 1.211 6 R HN 0.728 nan 8.270 nan 0.000 0.456 7 Y N 1.199 121.119 120.300 -0.633 0.000 2.429 7 Y HA 0.539 5.090 4.550 0.001 0.000 0.342 7 Y C -0.304 175.055 175.900 -0.903 0.000 1.004 7 Y CA -0.622 57.093 58.100 -0.642 0.000 1.075 7 Y CB 1.740 39.671 38.460 -0.882 0.000 1.214 7 Y HN 0.365 nan 8.280 nan 0.000 0.455 8 F N 2.743 122.663 119.950 -0.049 0.000 2.507 8 F HA 0.474 5.001 4.527 0.001 0.000 0.328 8 F C -1.234 174.648 175.800 0.136 0.000 1.136 8 F CA -1.162 56.834 58.000 -0.007 0.000 0.930 8 F CB 1.045 40.086 39.000 0.067 0.000 1.166 8 F HN 0.273 nan 8.300 nan 0.000 0.436 9 Y N 0.860 121.296 120.300 0.227 0.000 2.393 9 Y HA 0.646 5.196 4.550 0.001 0.000 0.341 9 Y C 0.026 175.973 175.900 0.078 0.000 0.988 9 Y CA -1.993 56.156 58.100 0.081 0.000 1.078 9 Y CB 2.164 40.769 38.460 0.241 0.000 1.203 9 Y HN 0.385 nan 8.280 nan 0.000 0.453 10 T N 2.022 116.630 114.554 0.089 0.000 2.881 10 T HA 0.495 4.845 4.350 0.001 0.000 0.291 10 T C -0.634 174.121 174.700 0.093 0.000 0.990 10 T CA -0.784 61.377 62.100 0.102 0.000 0.976 10 T CB 1.020 69.925 68.868 0.062 0.000 0.970 10 T HN 0.453 nan 8.240 nan 0.000 0.438 11 S N 2.223 118.048 115.700 0.208 0.000 2.478 11 S HA 0.655 5.126 4.470 0.001 0.000 0.312 11 S C -0.470 174.229 174.600 0.165 0.000 1.094 11 S CA -0.672 57.679 58.200 0.252 0.000 1.081 11 S CB 1.233 64.628 63.200 0.325 0.000 1.007 11 S HN 0.522 nan 8.310 nan 0.000 0.475 12 V N 3.625 123.618 119.914 0.131 0.000 2.443 12 V HA 0.436 4.556 4.120 0.001 0.000 0.293 12 V C 0.321 176.464 176.094 0.082 0.000 1.021 12 V CA -0.888 61.464 62.300 0.085 0.000 0.848 12 V CB 1.646 33.497 31.823 0.047 0.000 0.998 12 V HN 0.973 nan 8.190 nan 0.000 0.424 13 S N 5.212 120.965 115.700 0.088 0.000 2.593 13 S HA 0.537 5.008 4.470 0.001 0.000 0.269 13 S C 0.092 174.719 174.600 0.045 0.000 1.334 13 S CA -0.664 57.584 58.200 0.080 0.000 1.015 13 S CB 0.575 63.844 63.200 0.114 0.000 0.912 13 S HN 0.855 nan 8.310 nan 0.000 0.541 14 R N 0.377 120.901 120.500 0.040 0.000 2.718 14 R HA 0.313 4.653 4.340 0.001 0.000 0.266 14 R C -3.006 173.308 176.300 0.023 0.000 1.776 14 R CA -1.626 54.488 56.100 0.022 0.000 1.567 14 R CB 0.366 30.677 30.300 0.018 0.000 1.336 14 R HN 0.364 nan 8.270 nan 0.000 0.619 15 P HA -0.142 nan 4.420 nan 0.000 0.220 15 P C 1.521 178.831 177.300 0.016 0.000 1.144 15 P CA 1.596 64.711 63.100 0.026 0.000 0.800 15 P CB 0.216 31.934 31.700 0.031 0.000 0.772 16 G N -0.946 107.859 108.800 0.009 0.000 2.418 16 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 16 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 16 G C 0.727 175.631 174.900 0.007 0.000 1.158 16 G CA 0.307 45.411 45.100 0.006 0.000 0.771 16 G HN 0.331 nan 8.290 nan 0.000 0.545 17 R N -2.158 118.348 120.500 0.009 0.000 2.644 17 R HA 0.475 4.816 4.340 0.001 0.000 0.257 17 R C -0.013 176.294 176.300 0.012 0.000 1.082 17 R CA 0.144 56.249 56.100 0.009 0.000 0.927 17 R CB 0.383 30.686 30.300 0.006 0.000 1.258 17 R HN 1.069 nan 8.270 nan 0.000 0.459 18 G N 2.076 110.883 108.800 0.012 0.000 2.782 18 G HA2 -0.236 3.724 3.960 0.001 0.000 0.228 18 G HA3 -0.236 3.724 3.960 0.001 0.000 0.228 18 G C -0.772 174.141 174.900 0.021 0.000 1.372 18 G CA -0.143 44.966 45.100 0.015 0.000 0.862 18 G HN 0.691 nan 8.290 nan 0.000 0.547 19 E N 1.079 121.294 120.200 0.025 0.000 2.392 19 E HA 0.351 4.701 4.350 0.001 0.000 0.259 19 E C -1.921 174.708 176.600 0.049 0.000 1.108 19 E CA -1.080 55.339 56.400 0.032 0.000 0.916 19 E CB 0.411 30.129 29.700 0.030 0.000 0.989 19 E HN 0.316 nan 8.360 nan 0.000 0.432 20 P HA -0.008 nan 4.420 nan 0.000 0.269 20 P C -0.778 176.590 177.300 0.113 0.000 1.217 20 P CA -0.022 63.131 63.100 0.088 0.000 0.783 20 P CB 0.471 32.237 31.700 0.110 0.000 0.898 21 R N 2.109 122.674 120.500 0.109 0.000 2.267 21 R HA 0.385 4.726 4.340 0.001 0.000 0.319 21 R C -1.401 175.018 176.300 0.198 0.000 1.067 21 R CA -0.020 56.152 56.100 0.120 0.000 0.936 21 R CB -0.630 29.708 30.300 0.063 0.000 1.006 21 R HN 0.354 nan 8.270 nan 0.000 0.452 22 F N 6.214 126.210 119.950 0.076 0.000 2.467 22 F HA 0.558 5.086 4.527 0.001 0.000 0.336 22 F C -1.148 174.737 175.800 0.141 0.000 1.123 22 F CA -0.968 57.102 58.000 0.117 0.000 0.964 22 F CB 0.932 40.014 39.000 0.136 0.000 1.136 22 F HN 0.429 nan 8.300 nan 0.000 0.447 23 I N 5.724 126.008 120.570 -0.476 0.000 2.466 23 I HA 0.655 4.825 4.170 0.001 0.000 0.289 23 I C -0.768 175.060 176.117 -0.482 0.000 1.026 23 I CA -0.856 60.241 61.300 -0.338 0.000 1.078 23 I CB 1.911 39.837 38.000 -0.124 0.000 1.249 23 I HN 0.743 nan 8.210 nan 0.000 0.429 24 A N 6.244 128.934 122.820 -0.216 0.000 2.355 24 A HA 0.892 5.213 4.320 0.001 0.000 0.317 24 A C -0.746 176.960 177.584 0.202 0.000 1.094 24 A CA -0.579 51.519 52.037 0.102 0.000 0.764 24 A CB 1.614 20.756 19.000 0.237 0.000 1.230 24 A HN 0.604 nan 8.150 nan 0.000 0.448 25 V N -0.357 119.727 119.914 0.283 0.000 2.876 25 V HA 0.991 5.112 4.120 0.001 0.000 0.312 25 V C 0.049 176.267 176.094 0.206 0.000 1.085 25 V CA -0.121 62.287 62.300 0.179 0.000 0.945 25 V CB 1.527 33.435 31.823 0.142 0.000 1.017 25 V HN 1.466 nan 8.190 nan 0.000 0.428 26 G N 1.945 110.656 108.800 -0.148 0.000 2.495 26 G HA2 0.714 4.675 3.960 0.001 0.000 0.318 26 G HA3 0.714 4.675 3.960 0.001 0.000 0.318 26 G C -1.994 172.699 174.900 -0.345 0.000 1.257 26 G CA -0.653 44.153 45.100 -0.490 0.000 0.962 26 G HN 0.687 nan 8.290 nan 0.000 0.483 27 Y N 0.287 120.647 120.300 0.099 0.000 2.462 27 Y HA 0.528 5.078 4.550 0.001 0.000 0.346 27 Y C -0.079 176.091 175.900 0.450 0.000 0.976 27 Y CA -0.827 57.504 58.100 0.384 0.000 1.044 27 Y CB 2.883 41.530 38.460 0.312 0.000 1.230 27 Y HN 0.363 nan 8.280 nan 0.000 0.455 28 V N 4.212 124.473 119.914 0.578 0.000 2.384 28 V HA 0.286 4.407 4.120 0.001 0.000 0.287 28 V C -0.217 176.117 176.094 0.399 0.000 1.020 28 V CA -0.745 61.768 62.300 0.356 0.000 0.850 28 V CB 0.821 32.741 31.823 0.161 0.000 0.987 28 V HN 0.970 nan 8.190 nan 0.000 0.436 29 D N 3.367 123.962 120.400 0.325 0.000 3.608 29 D HA -0.236 4.404 4.640 0.001 0.000 0.152 29 D C 0.486 176.974 176.300 0.312 0.000 0.971 29 D CA 1.724 55.889 54.000 0.274 0.000 1.072 29 D CB -0.285 40.705 40.800 0.317 0.000 0.507 29 D HN 0.703 nan 8.370 nan 0.000 0.520 30 D N 0.653 121.258 120.400 0.341 0.000 2.395 30 D HA 0.137 4.778 4.640 0.001 0.000 0.226 30 D C -0.284 176.452 176.300 0.726 0.000 1.146 30 D CA 0.425 54.674 54.000 0.416 0.000 0.830 30 D CB 0.131 41.039 40.800 0.181 0.000 0.958 30 D HN 0.047 nan 8.370 nan 0.000 0.501 31 T N 0.983 115.958 114.554 0.701 0.000 2.772 31 T HA 0.157 4.507 4.350 0.001 0.000 0.288 31 T C 0.089 175.017 174.700 0.380 0.000 0.994 31 T CA -0.532 61.891 62.100 0.537 0.000 0.951 31 T CB 2.291 71.448 68.868 0.480 0.000 0.933 31 T HN -0.021 nan 8.240 nan 0.000 0.447 32 Q N 2.468 122.271 119.800 0.004 0.000 2.364 32 Q HA 0.254 4.594 4.340 0.001 0.000 0.267 32 Q C -0.116 175.840 176.000 -0.074 0.000 0.999 32 Q CA 0.030 55.559 55.803 -0.456 0.000 0.886 32 Q CB 0.323 28.700 28.738 -0.600 0.000 1.243 32 Q HN 0.824 nan 8.270 nan 0.000 0.415 33 F N 2.092 121.883 119.950 -0.267 0.000 2.876 33 F HA 0.302 4.829 4.527 0.001 0.000 0.344 33 F C -0.558 175.117 175.800 -0.208 0.000 1.029 33 F CA -0.380 57.422 58.000 -0.329 0.000 1.154 33 F CB 0.250 38.968 39.000 -0.469 0.000 1.040 33 F HN 0.191 nan 8.300 nan 0.000 0.576 34 V N 0.534 120.059 119.914 -0.647 0.000 3.114 34 V HA 0.906 5.026 4.120 0.001 0.000 0.308 34 V C -0.889 175.106 176.094 -0.165 0.000 1.168 34 V CA -1.106 61.017 62.300 -0.294 0.000 1.015 34 V CB 1.927 33.624 31.823 -0.209 0.000 1.050 34 V HN 0.624 nan 8.190 nan 0.000 0.433 35 R N 1.575 122.072 120.500 -0.006 0.000 2.739 35 R HA 0.847 5.187 4.340 0.001 0.000 0.271 35 R C -2.196 174.211 176.300 0.178 0.000 1.010 35 R CA -0.596 55.535 56.100 0.051 0.000 0.897 35 R CB 1.975 32.263 30.300 -0.021 0.000 1.236 35 R HN 0.981 nan 8.270 nan 0.000 0.466 36 F N 1.529 121.501 119.950 0.037 0.000 2.561 36 F HA 0.485 5.012 4.527 0.001 0.000 0.313 36 F C -1.685 174.131 175.800 0.028 0.000 1.126 36 F CA -0.641 57.396 58.000 0.061 0.000 0.918 36 F CB 2.377 41.460 39.000 0.139 0.000 1.199 36 F HN 0.735 nan 8.300 nan 0.000 0.444 37 D N 2.763 122.771 120.400 -0.654 0.000 2.620 37 D HA 0.188 4.828 4.640 0.001 0.000 0.252 37 D C 0.526 176.435 176.300 -0.652 0.000 1.207 37 D CA -0.075 53.664 54.000 -0.435 0.000 0.884 37 D CB 2.081 42.733 40.800 -0.246 0.000 1.262 37 D HN 0.530 nan 8.370 nan 0.000 0.552 38 S N 2.460 117.994 115.700 -0.276 0.000 2.469 38 S HA -0.149 4.322 4.470 0.001 0.000 0.238 38 S C 0.886 175.424 174.600 -0.102 0.000 0.998 38 S CA 0.782 58.923 58.200 -0.099 0.000 0.957 38 S CB 0.096 63.440 63.200 0.240 0.000 0.764 38 S HN 0.374 nan 8.310 nan 0.000 0.514 39 D N 1.781 122.117 120.400 -0.105 0.000 2.339 39 D HA 0.448 5.088 4.640 0.001 0.000 0.217 39 D C 0.804 177.042 176.300 -0.105 0.000 1.050 39 D CA 0.452 54.406 54.000 -0.076 0.000 0.856 39 D CB 0.211 40.983 40.800 -0.046 0.000 0.922 39 D HN 0.594 nan 8.370 nan 0.000 0.518 40 A N 0.252 122.971 122.820 -0.168 0.000 2.313 40 A HA 0.580 4.901 4.320 0.001 0.000 0.261 40 A C 1.489 178.998 177.584 -0.125 0.000 1.090 40 A CA 0.245 52.191 52.037 -0.152 0.000 0.807 40 A CB 0.674 19.558 19.000 -0.193 0.000 1.055 40 A HN 0.113 nan 8.150 nan 0.000 0.492 41 A N 0.271 123.035 122.820 -0.093 0.000 1.968 41 A HA 0.016 4.336 4.320 0.001 0.000 0.217 41 A C 2.330 179.878 177.584 -0.059 0.000 1.169 41 A CA 1.999 53.997 52.037 -0.065 0.000 0.638 41 A CB -0.993 17.975 19.000 -0.053 0.000 0.812 41 A HN 1.570 nan 8.150 nan 0.000 0.446 42 S N -1.598 114.057 115.700 -0.075 0.000 2.402 42 S HA -0.155 4.315 4.470 0.001 0.000 0.229 42 S C 0.905 175.502 174.600 -0.006 0.000 1.021 42 S CA 1.102 59.274 58.200 -0.047 0.000 0.974 42 S CB -0.288 62.876 63.200 -0.061 0.000 0.800 42 S HN 0.534 nan 8.310 nan 0.000 0.484 43 Q N 0.249 120.038 119.800 -0.019 0.000 2.481 43 Q HA -0.130 4.210 4.340 0.001 0.000 0.272 43 Q C -0.776 175.399 176.000 0.292 0.000 1.157 43 Q CA 0.959 56.830 55.803 0.113 0.000 0.935 43 Q CB -1.287 27.515 28.738 0.107 0.000 1.338 43 Q HN 0.653 nan 8.270 nan 0.000 0.494 44 R N -0.259 120.391 120.500 0.250 0.000 2.744 44 R HA 0.510 4.851 4.340 0.001 0.000 0.279 44 R C 0.202 176.742 176.300 0.400 0.000 0.977 44 R CA -1.320 54.948 56.100 0.280 0.000 0.906 44 R CB 0.912 31.277 30.300 0.108 0.000 1.197 44 R HN 0.150 nan 8.270 nan 0.000 0.463 45 M N 1.828 121.683 119.600 0.426 0.000 2.251 45 M HA 0.016 4.496 4.480 0.001 0.000 0.343 45 M C -0.476 175.975 176.300 0.252 0.000 1.245 45 M CA 1.308 56.860 55.300 0.421 0.000 1.061 45 M CB 0.266 33.120 32.600 0.424 0.000 1.723 45 M HN 0.378 nan 8.290 nan 0.000 0.449 46 E N 6.523 126.798 120.200 0.125 0.000 2.238 46 E HA 0.509 4.859 4.350 0.001 0.000 0.267 46 E C -2.531 174.001 176.600 -0.114 0.000 0.887 46 E CA -2.135 54.174 56.400 -0.152 0.000 0.769 46 E CB 1.285 30.908 29.700 -0.128 0.000 1.187 46 E HN 0.474 nan 8.360 nan 0.000 0.416 47 P HA 0.121 nan 4.420 nan 0.000 0.275 47 P C -0.240 176.991 177.300 -0.116 0.000 1.227 47 P CA -0.290 62.770 63.100 -0.067 0.000 0.781 47 P CB 0.982 32.597 31.700 -0.142 0.000 0.906 48 R N 0.634 121.056 120.500 -0.130 0.000 2.549 48 R HA 0.479 4.819 4.340 0.001 0.000 0.361 48 R C -0.048 176.138 176.300 -0.190 0.000 0.969 48 R CA -0.269 55.739 56.100 -0.152 0.000 1.158 48 R CB 0.768 30.976 30.300 -0.153 0.000 1.456 48 R HN 0.555 nan 8.270 nan 0.000 0.540 49 A N 0.915 123.553 122.820 -0.303 0.000 2.422 49 A HA 0.616 4.936 4.320 0.001 0.000 0.302 49 A C -2.233 175.084 177.584 -0.444 0.000 1.041 49 A CA -1.288 50.477 52.037 -0.453 0.000 0.708 49 A CB 1.931 20.392 19.000 -0.899 0.000 1.257 49 A HN -0.189 nan 8.150 nan 0.000 0.414 50 P HA -0.144 nan 4.420 nan 0.000 0.218 50 P C 1.356 178.624 177.300 -0.053 0.000 1.148 50 P CA 1.536 64.577 63.100 -0.099 0.000 0.822 50 P CB -0.055 31.649 31.700 0.006 0.000 0.784 51 W N -1.193 120.132 121.300 0.041 0.000 2.595 51 W HA 0.085 4.745 4.660 0.000 0.000 0.257 51 W C 1.128 177.678 176.519 0.050 0.000 1.267 51 W CA 0.009 57.374 57.345 0.035 0.000 1.300 51 W CB -1.231 28.235 29.460 0.010 0.000 1.120 51 W HN -0.071 nan 8.180 nan 0.000 0.618 52 I N 1.507 121.943 120.570 -0.223 0.000 3.728 52 I HA 0.002 4.172 4.170 0.001 0.000 0.307 52 I C 1.994 178.199 176.117 0.146 0.000 1.276 52 I CA 0.721 61.983 61.300 -0.064 0.000 1.285 52 I CB -0.239 37.609 38.000 -0.254 0.000 1.038 52 I HN -0.152 nan 8.210 nan 0.000 0.445 53 E N 0.264 120.535 120.200 0.120 0.000 2.274 53 E HA -0.241 4.109 4.350 0.001 0.000 0.194 53 E C 1.813 178.543 176.600 0.218 0.000 0.996 53 E CA 0.917 57.428 56.400 0.185 0.000 0.840 53 E CB -0.091 29.642 29.700 0.056 0.000 0.772 53 E HN 0.688 nan 8.360 nan 0.000 0.491 54 Q N 1.035 120.936 119.800 0.169 0.000 2.364 54 Q HA -0.058 4.282 4.340 0.001 0.000 0.207 54 Q C 0.168 176.257 176.000 0.149 0.000 0.970 54 Q CA 0.627 56.519 55.803 0.148 0.000 0.888 54 Q CB -0.010 28.806 28.738 0.130 0.000 0.951 54 Q HN 0.073 nan 8.270 nan 0.000 0.469 55 E N 1.764 122.034 120.200 0.116 0.000 2.392 55 E HA 0.181 4.532 4.350 0.001 0.000 0.264 55 E C 0.223 176.928 176.600 0.174 0.000 1.024 55 E CA 0.486 56.869 56.400 -0.028 0.000 0.903 55 E CB 0.774 30.076 29.700 -0.663 0.000 0.963 55 E HN 0.365 nan 8.360 nan 0.000 0.432 56 G N 2.539 111.434 108.800 0.158 0.000 2.616 56 G HA2 0.145 4.106 3.960 0.001 0.000 0.268 56 G HA3 0.145 4.106 3.960 0.001 0.000 0.268 56 G C -1.441 173.643 174.900 0.306 0.000 1.213 56 G CA -0.912 44.323 45.100 0.225 0.000 0.926 56 G HN 0.305 nan 8.290 nan 0.000 0.523 57 P HA -0.147 nan 4.420 nan 0.000 0.218 57 P C 1.401 178.846 177.300 0.241 0.000 1.148 57 P CA 1.159 64.446 63.100 0.312 0.000 0.822 57 P CB 0.186 32.003 31.700 0.195 0.000 0.784 58 E N -0.174 120.127 120.200 0.168 0.000 2.150 58 E HA -0.217 4.133 4.350 0.001 0.000 0.193 58 E C 1.987 178.622 176.600 0.060 0.000 0.985 58 E CA 0.856 57.320 56.400 0.106 0.000 0.814 58 E CB -0.828 28.926 29.700 0.090 0.000 0.752 58 E HN 0.214 nan 8.360 nan 0.000 0.466 59 Y N 0.168 120.416 120.300 -0.088 0.000 2.070 59 Y HA -0.258 4.292 4.550 0.001 0.000 0.280 59 Y C 2.015 177.736 175.900 -0.298 0.000 1.148 59 Y CA 2.676 60.599 58.100 -0.294 0.000 1.125 59 Y CB -0.829 37.345 38.460 -0.476 0.000 0.975 59 Y HN 0.035 nan 8.280 nan 0.000 0.492 60 W N 0.720 122.139 121.300 0.199 0.000 2.388 60 W HA -0.152 4.508 4.660 0.000 0.000 0.294 60 W C 2.188 178.704 176.519 -0.004 0.000 1.212 60 W CA 0.919 58.327 57.345 0.104 0.000 1.271 60 W CB -0.434 29.117 29.460 0.153 0.000 1.126 60 W HN 0.076 nan 8.180 nan 0.000 0.535 61 D N -0.146 120.365 120.400 0.185 0.000 2.104 61 D HA -0.255 4.386 4.640 0.001 0.000 0.194 61 D C 1.961 178.251 176.300 -0.016 0.000 0.994 61 D CA 1.662 55.712 54.000 0.082 0.000 0.830 61 D CB -0.818 40.023 40.800 0.067 0.000 0.959 61 D HN 0.278 nan 8.370 nan 0.000 0.452 62 Q N 0.224 119.970 119.800 -0.091 0.000 2.079 62 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 62 Q C 1.714 177.592 176.000 -0.203 0.000 0.974 62 Q CA 1.073 56.783 55.803 -0.155 0.000 0.840 62 Q CB 0.208 28.826 28.738 -0.199 0.000 0.898 62 Q HN 0.097 nan 8.270 nan 0.000 0.430 63 E N -0.053 119.979 120.200 -0.280 0.000 2.110 63 E HA -0.124 4.226 4.350 0.001 0.000 0.193 63 E C 2.044 178.564 176.600 -0.133 0.000 0.988 63 E CA 1.589 57.839 56.400 -0.250 0.000 0.804 63 E CB -0.429 29.082 29.700 -0.315 0.000 0.745 63 E HN 0.381 nan 8.360 nan 0.000 0.458 64 T N 1.254 115.779 114.554 -0.048 0.000 2.746 64 T HA -0.107 4.243 4.350 0.001 0.000 0.267 64 T C 1.930 176.531 174.700 -0.164 0.000 1.039 64 T CA 1.050 63.112 62.100 -0.064 0.000 1.142 64 T CB -0.090 68.811 68.868 0.055 0.000 0.866 64 T HN 0.144 nan 8.240 nan 0.000 0.444 65 R N 1.058 121.484 120.500 -0.123 0.000 2.091 65 R HA -0.087 4.253 4.340 0.001 0.000 0.238 65 R C 2.386 178.568 176.300 -0.197 0.000 1.136 65 R CA 1.453 57.469 56.100 -0.141 0.000 0.959 65 R CB -0.322 29.915 30.300 -0.105 0.000 0.856 65 R HN 0.336 nan 8.270 nan 0.000 0.437 66 N N 0.170 118.748 118.700 -0.203 0.000 2.106 66 N HA -0.132 4.608 4.740 0.001 0.000 0.188 66 N C 1.932 177.264 175.510 -0.296 0.000 1.029 66 N CA 1.695 54.614 53.050 -0.218 0.000 0.848 66 N CB -0.346 38.025 38.487 -0.193 0.000 1.007 66 N HN 0.207 nan 8.380 nan 0.000 0.423 67 V N -1.248 118.447 119.914 -0.366 0.000 2.591 67 V HA 0.029 4.149 4.120 0.001 0.000 0.249 67 V C 1.929 177.568 176.094 -0.757 0.000 1.053 67 V CA 1.107 63.096 62.300 -0.518 0.000 1.068 67 V CB -0.486 31.056 31.823 -0.467 0.000 0.689 67 V HN 0.076 nan 8.190 nan 0.000 0.462 68 K N 1.282 121.288 120.400 -0.657 0.000 2.057 68 K HA 0.034 4.354 4.320 0.001 0.000 0.206 68 K C 2.449 178.809 176.600 -0.401 0.000 1.050 68 K CA 1.527 57.513 56.287 -0.502 0.000 0.935 68 K CB -0.493 31.835 32.500 -0.286 0.000 0.715 68 K HN 0.570 nan 8.250 nan 0.000 0.439 69 A N 1.235 123.855 122.820 -0.332 0.000 1.902 69 A HA -0.239 4.081 4.320 0.001 0.000 0.217 69 A C 2.144 179.533 177.584 -0.325 0.000 1.181 69 A CA 1.587 53.465 52.037 -0.265 0.000 0.623 69 A CB -0.474 18.406 19.000 -0.201 0.000 0.818 69 A HN 0.237 nan 8.150 nan 0.000 0.443 70 Q N 0.889 120.431 119.800 -0.429 0.000 2.124 70 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 70 Q C 2.205 177.791 176.000 -0.689 0.000 0.977 70 Q CA 2.504 58.022 55.803 -0.475 0.000 0.850 70 Q CB -0.514 27.903 28.738 -0.534 0.000 0.901 70 Q HN 0.757 nan 8.270 nan 0.000 0.429 71 S N -0.691 114.363 115.700 -1.076 0.000 2.383 71 S HA -0.211 4.260 4.470 0.001 0.000 0.229 71 S C 1.810 176.170 174.600 -0.400 0.000 1.030 71 S CA 1.128 58.723 58.200 -1.009 0.000 1.002 71 S CB -0.384 62.286 63.200 -0.883 0.000 0.829 71 S HN 0.382 nan 8.310 nan 0.000 0.467 72 Q N 1.026 120.645 119.800 -0.302 0.000 2.083 72 Q HA -0.015 4.326 4.340 0.001 0.000 0.198 72 Q C 2.460 178.383 176.000 -0.129 0.000 0.969 72 Q CA 1.819 57.522 55.803 -0.167 0.000 0.838 72 Q CB -1.403 27.251 28.738 -0.139 0.000 0.900 72 Q HN 0.664 nan 8.270 nan 0.000 0.436 73 T N 1.936 116.402 114.554 -0.146 0.000 2.720 73 T HA -0.148 4.203 4.350 0.001 0.000 0.268 73 T C 1.205 175.880 174.700 -0.043 0.000 1.037 73 T CA 1.668 63.719 62.100 -0.081 0.000 1.144 73 T CB -0.220 68.605 68.868 -0.072 0.000 0.864 73 T HN 0.203 nan 8.240 nan 0.000 0.444 74 D N 0.380 120.748 120.400 -0.054 0.000 2.144 74 D HA -0.032 4.609 4.640 0.001 0.000 0.200 74 D C 2.197 178.510 176.300 0.021 0.000 0.978 74 D CA 0.656 54.675 54.000 0.030 0.000 0.833 74 D CB -0.295 40.569 40.800 0.108 0.000 0.961 74 D HN 0.302 nan 8.370 nan 0.000 0.470 75 R N 0.691 121.183 120.500 -0.014 0.000 2.083 75 R HA -0.133 4.207 4.340 0.001 0.000 0.237 75 R C 1.971 178.260 176.300 -0.018 0.000 1.137 75 R CA 1.227 57.325 56.100 -0.004 0.000 0.951 75 R CB -0.352 29.935 30.300 -0.022 0.000 0.851 75 R HN 0.034 nan 8.270 nan 0.000 0.434 76 V N 1.741 121.633 119.914 -0.037 0.000 2.295 76 V HA -0.245 3.876 4.120 0.001 0.000 0.246 76 V C 1.785 177.834 176.094 -0.074 0.000 1.049 76 V CA 2.192 64.462 62.300 -0.051 0.000 1.024 76 V CB -0.544 31.250 31.823 -0.048 0.000 0.648 76 V HN 0.388 nan 8.190 nan 0.000 0.447 77 D N -0.053 120.311 120.400 -0.060 0.000 2.178 77 D HA -0.124 4.516 4.640 0.001 0.000 0.201 77 D C 2.127 178.342 176.300 -0.140 0.000 0.980 77 D CA 1.048 54.986 54.000 -0.104 0.000 0.842 77 D CB -0.259 40.515 40.800 -0.043 0.000 0.948 77 D HN 0.339 nan 8.370 nan 0.000 0.472 78 L N 0.526 121.720 121.223 -0.048 0.000 2.042 78 L HA -0.109 4.232 4.340 0.001 0.000 0.210 78 L C 2.566 179.398 176.870 -0.065 0.000 1.076 78 L CA 1.522 56.364 54.840 0.003 0.000 0.749 78 L CB -0.660 41.453 42.059 0.090 0.000 0.893 78 L HN 0.099 nan 8.230 nan 0.000 0.432 79 G N -1.130 107.623 108.800 -0.077 0.000 2.421 79 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 79 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 79 G C 1.565 176.342 174.900 -0.205 0.000 1.171 79 G CA 1.300 46.338 45.100 -0.103 0.000 0.775 79 G HN 0.293 nan 8.290 nan 0.000 0.543 80 T N 1.214 115.593 114.554 -0.292 0.000 2.708 80 T HA -0.070 4.280 4.350 0.001 0.000 0.266 80 T C 2.341 176.563 174.700 -0.797 0.000 1.037 80 T CA 0.989 62.774 62.100 -0.524 0.000 1.146 80 T CB -0.181 68.372 68.868 -0.525 0.000 0.865 80 T HN 0.053 nan 8.240 nan 0.000 0.435 81 L N 0.980 121.816 121.223 -0.644 0.000 2.093 81 L HA 0.096 4.437 4.340 0.001 0.000 0.208 81 L C 2.555 179.226 176.870 -0.331 0.000 1.085 81 L CA 1.327 55.789 54.840 -0.629 0.000 0.755 81 L CB -0.703 40.838 42.059 -0.864 0.000 0.904 81 L HN 0.167 nan 8.230 nan 0.000 0.435 82 R N -0.210 120.148 120.500 -0.237 0.000 2.103 82 R HA -0.186 4.154 4.340 0.001 0.000 0.242 82 R C 2.139 178.404 176.300 -0.058 0.000 1.142 82 R CA 1.752 57.792 56.100 -0.100 0.000 0.960 82 R CB -0.713 29.540 30.300 -0.078 0.000 0.858 82 R HN 0.412 nan 8.270 nan 0.000 0.439 83 G N -0.256 108.459 108.800 -0.140 0.000 2.402 83 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 83 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 83 G C 0.970 175.866 174.900 -0.006 0.000 1.162 83 G CA 0.527 45.576 45.100 -0.086 0.000 0.777 83 G HN 0.306 nan 8.290 nan 0.000 0.539 84 Y N -0.069 120.127 120.300 -0.174 0.000 2.207 84 Y HA -0.050 4.500 4.550 0.001 0.000 0.287 84 Y C 2.151 177.870 175.900 -0.302 0.000 1.156 84 Y CA 0.105 58.031 58.100 -0.291 0.000 1.182 84 Y CB -0.782 37.397 38.460 -0.469 0.000 0.979 84 Y HN 0.301 nan 8.280 nan 0.000 0.521 85 Y N -0.462 119.890 120.300 0.086 0.000 2.466 85 Y HA 0.116 4.666 4.550 0.001 0.000 0.272 85 Y C 0.695 176.622 175.900 0.045 0.000 1.169 85 Y CA -0.411 57.728 58.100 0.065 0.000 1.285 85 Y CB -0.924 37.580 38.460 0.074 0.000 1.078 85 Y HN 0.143 nan 8.280 nan 0.000 0.523 86 N N 1.116 119.898 118.700 0.136 0.000 2.727 86 N HA -0.242 4.499 4.740 0.001 0.000 0.249 86 N C -0.629 174.938 175.510 0.095 0.000 1.048 86 N CA 0.247 53.352 53.050 0.092 0.000 0.714 86 N CB -0.616 37.920 38.487 0.081 0.000 0.959 86 N HN 0.490 nan 8.380 nan 0.000 0.544 87 Q N -0.033 119.823 119.800 0.094 0.000 2.227 87 Q HA 0.448 4.789 4.340 0.001 0.000 0.245 87 Q C 0.293 176.338 176.000 0.077 0.000 0.926 87 Q CA -0.712 55.144 55.803 0.087 0.000 0.895 87 Q CB 1.159 29.928 28.738 0.051 0.000 1.230 87 Q HN 0.343 nan 8.270 nan 0.000 0.450 88 S N 0.410 116.169 115.700 0.099 0.000 2.589 88 S HA 0.024 4.495 4.470 0.001 0.000 0.265 88 S C 0.344 175.003 174.600 0.099 0.000 1.342 88 S CA -0.541 57.709 58.200 0.085 0.000 1.005 88 S CB 0.547 63.793 63.200 0.077 0.000 0.909 88 S HN 0.636 nan 8.310 nan 0.000 0.555 89 E N -0.074 120.168 120.200 0.070 0.000 2.502 89 E HA -0.013 4.338 4.350 0.001 0.000 0.194 89 E C 0.230 176.874 176.600 0.073 0.000 1.062 89 E CA 0.361 56.802 56.400 0.068 0.000 0.867 89 E CB -0.071 29.654 29.700 0.041 0.000 0.888 89 E HN 0.567 nan 8.360 nan 0.000 0.510 90 D N 0.256 120.698 120.400 0.071 0.000 2.305 90 D HA 0.028 4.669 4.640 0.001 0.000 0.206 90 D C 0.795 177.115 176.300 0.035 0.000 0.974 90 D CA 0.448 54.475 54.000 0.046 0.000 0.871 90 D CB 0.160 40.979 40.800 0.033 0.000 0.947 90 D HN 0.139 nan 8.370 nan 0.000 0.516 91 G N -0.405 108.427 108.800 0.054 0.000 2.451 91 G HA2 0.369 4.330 3.960 0.001 0.000 0.303 91 G HA3 0.369 4.330 3.960 0.001 0.000 0.303 91 G C -0.395 174.436 174.900 -0.115 0.000 1.166 91 G CA -0.346 44.724 45.100 -0.050 0.000 0.884 91 G HN 0.053 nan 8.290 nan 0.000 0.514 92 S N -0.018 115.534 115.700 -0.246 0.000 2.537 92 S HA 0.513 4.983 4.470 0.001 0.000 0.275 92 S C -0.390 173.893 174.600 -0.528 0.000 1.272 92 S CA -0.690 57.376 58.200 -0.223 0.000 1.050 92 S CB 0.222 63.342 63.200 -0.134 0.000 0.961 92 S HN 0.580 nan 8.310 nan 0.000 0.496 93 H N 1.514 120.567 119.070 -0.030 0.000 2.907 93 H HA 0.488 5.045 4.556 0.001 0.000 0.361 93 H C -0.806 174.481 175.328 -0.068 0.000 1.194 93 H CA -0.640 55.343 56.048 -0.108 0.000 1.152 93 H CB 1.917 31.636 29.762 -0.071 0.000 1.867 93 H HN 0.527 nan 8.280 nan 0.000 0.561 94 T N 2.122 116.660 114.554 -0.026 0.000 2.881 94 T HA 0.453 4.803 4.350 0.001 0.000 0.290 94 T C 0.225 174.982 174.700 0.094 0.000 1.000 94 T CA -0.570 61.548 62.100 0.029 0.000 0.978 94 T CB 1.111 69.971 68.868 -0.012 0.000 0.997 94 T HN 0.277 nan 8.240 nan 0.000 0.443 95 I N 2.969 123.649 120.570 0.185 0.000 2.377 95 I HA 0.412 4.582 4.170 0.001 0.000 0.293 95 I C -0.062 176.188 176.117 0.222 0.000 0.987 95 I CA -0.714 60.722 61.300 0.226 0.000 1.185 95 I CB 1.787 39.924 38.000 0.228 0.000 1.341 95 I HN 0.441 nan 8.210 nan 0.000 0.455 96 Q N 6.093 126.030 119.800 0.228 0.000 2.365 96 Q HA 0.717 5.057 4.340 0.001 0.000 0.269 96 Q C -1.289 174.881 176.000 0.282 0.000 1.061 96 Q CA -0.625 55.325 55.803 0.245 0.000 0.816 96 Q CB 3.406 32.264 28.738 0.201 0.000 1.325 96 Q HN 0.508 nan 8.270 nan 0.000 0.446 97 I N 1.944 122.698 120.570 0.307 0.000 2.569 97 I HA 0.479 4.649 4.170 0.001 0.000 0.290 97 I C -0.988 175.213 176.117 0.141 0.000 1.088 97 I CA -0.598 60.872 61.300 0.283 0.000 1.047 97 I CB 1.966 40.194 38.000 0.381 0.000 1.237 97 I HN 0.446 nan 8.210 nan 0.000 0.421 98 M N 7.231 126.900 119.600 0.115 0.000 2.464 98 M HA 0.566 5.047 4.480 0.001 0.000 0.308 98 M C -1.982 174.356 176.300 0.063 0.000 1.127 98 M CA -0.507 54.721 55.300 -0.120 0.000 0.913 98 M CB 2.341 34.852 32.600 -0.149 0.000 1.689 98 M HN 0.648 nan 8.290 nan 0.000 0.445 99 Y N 1.268 121.485 120.300 -0.138 0.000 2.689 99 Y HA 0.911 5.462 4.550 0.001 0.000 0.333 99 Y C -0.688 175.291 175.900 0.132 0.000 1.208 99 Y CA -0.282 57.861 58.100 0.071 0.000 1.055 99 Y CB 0.999 39.529 38.460 0.116 0.000 1.304 99 Y HN 0.925 nan 8.280 nan 0.000 0.455 100 G N -0.657 108.428 108.800 0.475 0.000 2.343 100 G HA2 0.455 4.415 3.960 0.001 0.000 0.289 100 G HA3 0.455 4.415 3.960 0.001 0.000 0.289 100 G C -1.590 173.587 174.900 0.461 0.000 1.295 100 G CA -0.446 44.903 45.100 0.414 0.000 0.869 100 G HN 1.735 nan 8.290 nan 0.000 0.522 101 c N -0.963 117.853 118.600 0.360 0.000 2.898 101 c HA 0.907 5.477 4.570 0.001 0.000 0.304 101 c C -1.296 172.926 174.090 0.220 0.000 1.237 101 c CA -1.207 55.306 56.329 0.306 0.000 1.529 101 c CB 1.717 44.400 42.510 0.287 0.000 2.021 101 c HN 0.746 nan 8.230 nan 0.000 0.474 102 D N 1.190 121.654 120.400 0.106 0.000 2.256 102 D HA 0.656 5.297 4.640 0.001 0.000 0.246 102 D C -0.155 176.102 176.300 -0.072 0.000 1.042 102 D CA -0.069 53.954 54.000 0.038 0.000 0.841 102 D CB 2.109 42.929 40.800 0.033 0.000 1.223 102 D HN 0.933 nan 8.370 nan 0.000 0.470 103 V N -1.242 118.670 119.914 -0.002 0.000 2.864 103 V HA 0.960 5.081 4.120 0.001 0.000 0.314 103 V C 0.571 176.659 176.094 -0.009 0.000 1.073 103 V CA -0.816 61.479 62.300 -0.008 0.000 0.956 103 V CB 1.575 33.432 31.823 0.056 0.000 1.023 103 V HN 0.482 nan 8.190 nan 0.000 0.435 104 G N 1.443 110.230 108.800 -0.021 0.000 2.588 104 G HA2 0.531 4.491 3.960 0.001 0.000 0.281 104 G HA3 0.531 4.491 3.960 0.001 0.000 0.281 104 G C -1.417 173.489 174.900 0.009 0.000 1.236 104 G CA -0.841 44.246 45.100 -0.021 0.000 0.969 104 G HN 0.683 nan 8.290 nan 0.000 0.504 105 P HA -0.046 nan 4.420 nan 0.000 0.223 105 P C 0.717 178.033 177.300 0.027 0.000 1.151 105 P CA 1.220 64.331 63.100 0.017 0.000 0.787 105 P CB 0.106 31.803 31.700 -0.006 0.000 0.788 106 D N -1.343 119.065 120.400 0.014 0.000 2.349 106 D HA 0.084 4.724 4.640 0.001 0.000 0.224 106 D C 1.483 177.792 176.300 0.014 0.000 1.029 106 D CA 0.590 54.596 54.000 0.011 0.000 0.879 106 D CB -1.037 39.766 40.800 0.005 0.000 0.906 106 D HN 0.226 nan 8.370 nan 0.000 0.528 107 G N 0.189 109.006 108.800 0.028 0.000 2.159 107 G HA2 -0.337 3.624 3.960 0.001 0.000 0.256 107 G HA3 -0.337 3.624 3.960 0.001 0.000 0.256 107 G C 0.221 175.139 174.900 0.031 0.000 0.977 107 G CA 0.036 45.153 45.100 0.028 0.000 0.652 107 G HN 0.477 nan 8.290 nan 0.000 0.531 108 R N -0.935 119.586 120.500 0.034 0.000 2.573 108 R HA 0.593 4.933 4.340 0.001 0.000 0.272 108 R C 0.388 176.739 176.300 0.085 0.000 1.009 108 R CA -0.923 55.215 56.100 0.063 0.000 1.059 108 R CB 0.771 31.104 30.300 0.054 0.000 1.112 108 R HN 0.183 nan 8.270 nan 0.000 0.517 109 F N 1.987 121.931 119.950 -0.011 0.000 2.623 109 F HA -0.114 4.413 4.527 0.001 0.000 0.386 109 F C 0.356 176.151 175.800 -0.009 0.000 1.068 109 F CA 0.754 58.749 58.000 -0.009 0.000 1.265 109 F CB 0.375 39.361 39.000 -0.022 0.000 1.026 109 F HN 0.401 nan 8.300 nan 0.000 0.568 110 L N 4.291 125.041 121.223 -0.787 0.000 2.515 110 L HA 0.333 4.674 4.340 0.001 0.000 0.202 110 L C 0.393 176.683 176.870 -0.967 0.000 1.056 110 L CA -0.120 54.344 54.840 -0.626 0.000 0.847 110 L CB 0.289 42.163 42.059 -0.309 0.000 1.131 110 L HN 0.592 nan 8.230 nan 0.000 0.484 111 R N -0.840 118.956 120.500 -1.175 0.000 2.663 111 R HA 0.532 4.873 4.340 0.001 0.000 0.267 111 R C -1.336 174.643 176.300 -0.535 0.000 1.038 111 R CA -0.366 55.280 56.100 -0.758 0.000 0.886 111 R CB 2.079 32.110 30.300 -0.449 0.000 1.249 111 R HN 0.039 nan 8.270 nan 0.000 0.463 112 G N 1.546 110.205 108.800 -0.234 0.000 2.533 112 G HA2 0.652 4.612 3.960 0.001 0.000 0.304 112 G HA3 0.652 4.612 3.960 0.001 0.000 0.304 112 G C -1.907 172.772 174.900 -0.368 0.000 1.263 112 G CA -0.367 44.735 45.100 0.003 0.000 0.964 112 G HN 0.365 nan 8.290 nan 0.000 0.479 113 Y N -0.451 119.962 120.300 0.187 0.000 2.492 113 Y HA 0.768 5.319 4.550 0.001 0.000 0.346 113 Y C 0.109 176.142 175.900 0.222 0.000 0.997 113 Y CA -1.087 57.111 58.100 0.163 0.000 1.025 113 Y CB 3.046 41.581 38.460 0.124 0.000 1.263 113 Y HN 0.650 nan 8.280 nan 0.000 0.454 114 R N 2.608 123.326 120.500 0.362 0.000 2.542 114 R HA 0.458 4.799 4.340 0.001 0.000 0.284 114 R C -2.100 174.433 176.300 0.388 0.000 1.167 114 R CA -0.584 55.739 56.100 0.372 0.000 1.000 114 R CB 1.059 31.554 30.300 0.324 0.000 1.229 114 R HN 0.773 nan 8.270 nan 0.000 0.416 115 Q N 2.137 122.155 119.800 0.364 0.000 2.377 115 Q HA 0.575 4.915 4.340 0.001 0.000 0.279 115 Q C -1.436 174.766 176.000 0.336 0.000 1.049 115 Q CA -1.185 54.829 55.803 0.351 0.000 0.825 115 Q CB 2.907 31.816 28.738 0.285 0.000 1.401 115 Q HN 0.447 nan 8.270 nan 0.000 0.404 116 D N 0.464 121.077 120.400 0.355 0.000 2.738 116 D HA 0.749 5.390 4.640 0.001 0.000 0.237 116 D C -1.350 175.156 176.300 0.343 0.000 1.123 116 D CA -0.335 53.877 54.000 0.352 0.000 0.856 116 D CB 2.093 43.137 40.800 0.406 0.000 1.552 116 D HN 0.739 nan 8.370 nan 0.000 0.480 117 A N 1.079 124.081 122.820 0.303 0.000 2.423 117 A HA 0.719 5.039 4.320 0.001 0.000 0.304 117 A C -1.835 175.923 177.584 0.290 0.000 1.104 117 A CA -0.706 51.506 52.037 0.293 0.000 0.757 117 A CB 1.360 20.489 19.000 0.215 0.000 1.313 117 A HN 0.491 nan 8.150 nan 0.000 0.423 118 Y N 0.725 121.099 120.300 0.122 0.000 2.373 118 Y HA 0.427 4.978 4.550 0.001 0.000 0.336 118 Y C -0.373 175.550 175.900 0.038 0.000 0.979 118 Y CA -0.850 57.270 58.100 0.033 0.000 1.080 118 Y CB 1.331 39.767 38.460 -0.039 0.000 1.190 118 Y HN 0.879 nan 8.280 nan 0.000 0.446 119 D N 4.494 124.648 120.400 -0.408 0.000 2.701 119 D HA -0.191 4.449 4.640 0.001 0.000 0.235 119 D C 1.167 177.400 176.300 -0.111 0.000 1.155 119 D CA 2.074 55.885 54.000 -0.316 0.000 0.649 119 D CB -1.113 39.419 40.800 -0.446 0.000 1.050 119 D HN 1.279 nan 8.370 nan 0.000 0.425 120 G N -0.966 107.819 108.800 -0.025 0.000 2.143 120 G HA2 -0.347 3.614 3.960 0.001 0.000 0.249 120 G HA3 -0.347 3.614 3.960 0.001 0.000 0.249 120 G C 0.271 175.200 174.900 0.049 0.000 0.981 120 G CA 0.730 45.841 45.100 0.019 0.000 0.665 120 G HN 0.488 nan 8.290 nan 0.000 0.528 121 K N 0.321 120.767 120.400 0.077 0.000 2.328 121 K HA 0.408 4.728 4.320 0.001 0.000 0.246 121 K C -0.807 175.900 176.600 0.177 0.000 0.955 121 K CA -1.120 55.232 56.287 0.110 0.000 0.817 121 K CB 1.302 33.861 32.500 0.097 0.000 1.208 121 K HN 0.029 nan 8.250 nan 0.000 0.432 122 D N 1.347 121.846 120.400 0.165 0.000 2.525 122 D HA -0.097 4.544 4.640 0.001 0.000 0.235 122 D C 0.150 176.608 176.300 0.263 0.000 1.137 122 D CA 0.751 54.869 54.000 0.197 0.000 0.868 122 D CB 0.362 41.250 40.800 0.147 0.000 1.180 122 D HN 0.474 nan 8.370 nan 0.000 0.465 123 Y N 2.454 122.849 120.300 0.157 0.000 2.687 123 Y HA 0.398 4.949 4.550 0.001 0.000 0.246 123 Y C 0.162 176.112 175.900 0.083 0.000 1.061 123 Y CA 0.012 58.197 58.100 0.141 0.000 1.400 123 Y CB 0.556 39.116 38.460 0.167 0.000 1.325 123 Y HN 0.418 nan 8.280 nan 0.000 0.498 124 I N 0.758 121.403 120.570 0.126 0.000 2.802 124 I HA 0.682 4.853 4.170 0.001 0.000 0.298 124 I C -1.771 174.532 176.117 0.310 0.000 1.176 124 I CA -1.023 60.315 61.300 0.063 0.000 1.025 124 I CB 2.089 39.978 38.000 -0.184 0.000 1.243 124 I HN 0.242 nan 8.210 nan 0.000 0.424 125 A N 6.053 129.113 122.820 0.400 0.000 2.486 125 A HA 0.656 4.976 4.320 0.001 0.000 0.300 125 A C -1.829 176.063 177.584 0.514 0.000 1.048 125 A CA -0.520 51.785 52.037 0.445 0.000 0.696 125 A CB 1.638 20.810 19.000 0.287 0.000 1.278 125 A HN 0.606 nan 8.150 nan 0.000 0.405 126 L N 2.009 123.446 121.223 0.356 0.000 2.367 126 L HA 0.310 4.650 4.340 0.001 0.000 0.275 126 L C 0.125 176.970 176.870 -0.042 0.000 1.129 126 L CA -0.052 54.718 54.840 -0.117 0.000 0.839 126 L CB 0.153 42.042 42.059 -0.282 0.000 1.133 126 L HN 0.720 nan 8.230 nan 0.000 0.453 127 N N 2.861 121.493 118.700 -0.114 0.000 2.399 127 N HA -0.020 4.720 4.740 0.001 0.000 0.250 127 N C 0.776 176.239 175.510 -0.079 0.000 1.272 127 N CA -0.065 52.953 53.050 -0.055 0.000 0.928 127 N CB 0.432 38.889 38.487 -0.051 0.000 1.158 127 N HN 0.718 nan 8.380 nan 0.000 0.463 128 E N 0.273 120.439 120.200 -0.057 0.000 2.160 128 E HA -0.229 4.121 4.350 0.001 0.000 0.195 128 E C 0.265 176.828 176.600 -0.062 0.000 0.991 128 E CA 1.334 57.686 56.400 -0.080 0.000 0.810 128 E CB 0.050 29.712 29.700 -0.064 0.000 0.742 128 E HN 0.587 nan 8.360 nan 0.000 0.466 129 D N 0.215 120.581 120.400 -0.058 0.000 2.371 129 D HA -0.165 4.476 4.640 0.001 0.000 0.221 129 D C 1.078 177.333 176.300 -0.075 0.000 0.986 129 D CA 0.460 54.430 54.000 -0.049 0.000 0.899 129 D CB -0.377 40.395 40.800 -0.046 0.000 0.902 129 D HN 0.416 nan 8.370 nan 0.000 0.530 130 L N -1.682 119.471 121.223 -0.118 0.000 4.232 130 L HA -0.295 4.046 4.340 0.001 0.000 0.415 130 L C 1.054 177.799 176.870 -0.209 0.000 1.168 130 L CA 0.580 55.320 54.840 -0.167 0.000 0.966 130 L CB -1.632 40.364 42.059 -0.104 0.000 2.052 130 L HN 0.202 nan 8.230 nan 0.000 0.887 131 R N -0.811 119.566 120.500 -0.205 0.000 2.487 131 R HA 0.226 4.566 4.340 0.001 0.000 0.272 131 R C 0.427 176.604 176.300 -0.204 0.000 0.928 131 R CA 0.791 56.791 56.100 -0.165 0.000 1.077 131 R CB 1.144 31.393 30.300 -0.085 0.000 1.265 131 R HN 0.470 nan 8.270 nan 0.000 0.537 132 S N -1.057 114.463 115.700 -0.301 0.000 2.579 132 S HA 0.526 4.996 4.470 0.001 0.000 0.272 132 S C -1.394 173.002 174.600 -0.339 0.000 1.141 132 S CA -0.997 57.069 58.200 -0.223 0.000 0.843 132 S CB 1.326 64.490 63.200 -0.061 0.000 1.122 132 S HN 0.177 nan 8.310 nan 0.000 0.468 133 W N 0.649 121.994 121.300 0.075 0.000 2.627 133 W HA 0.648 5.308 4.660 0.001 0.000 0.339 133 W C 0.184 176.728 176.519 0.041 0.000 1.058 133 W CA -0.576 56.819 57.345 0.084 0.000 1.223 133 W CB 1.991 31.515 29.460 0.108 0.000 1.389 133 W HN 0.693 nan 8.180 nan 0.000 0.541 134 T N 1.780 116.512 114.554 0.296 0.000 2.756 134 T HA 0.690 5.041 4.350 0.001 0.000 0.290 134 T C -0.654 174.112 174.700 0.109 0.000 0.985 134 T CA -0.482 61.714 62.100 0.160 0.000 0.955 134 T CB 0.062 69.001 68.868 0.118 0.000 0.930 134 T HN 0.519 nan 8.240 nan 0.000 0.451 135 A N 3.877 126.707 122.820 0.015 0.000 2.271 135 A HA 0.753 5.074 4.320 0.001 0.000 0.317 135 A C 1.321 178.846 177.584 -0.098 0.000 1.245 135 A CA -0.284 51.681 52.037 -0.121 0.000 0.857 135 A CB 0.630 19.513 19.000 -0.195 0.000 1.175 135 A HN 1.112 nan 8.150 nan 0.000 0.512 136 A N 2.297 125.052 122.820 -0.109 0.000 2.014 136 A HA 0.295 4.616 4.320 0.001 0.000 0.218 136 A C 0.736 178.303 177.584 -0.029 0.000 1.163 136 A CA 1.734 53.753 52.037 -0.030 0.000 0.652 136 A CB -0.312 18.704 19.000 0.026 0.000 0.808 136 A HN 0.929 nan 8.150 nan 0.000 0.449 137 D N -4.408 115.944 120.400 -0.081 0.000 2.759 137 D HA 0.327 4.967 4.640 0.001 0.000 0.321 137 D C 0.357 176.577 176.300 -0.134 0.000 1.267 137 D CA -0.656 53.316 54.000 -0.048 0.000 0.933 137 D CB -0.141 40.698 40.800 0.065 0.000 1.431 137 D HN -0.180 nan 8.370 nan 0.000 0.504 138 M N -0.017 119.509 119.600 -0.122 0.000 2.419 138 M HA 0.198 4.678 4.480 0.001 0.000 0.264 138 M C 1.833 177.945 176.300 -0.313 0.000 1.082 138 M CA 1.092 56.280 55.300 -0.188 0.000 1.119 138 M CB -1.386 31.130 32.600 -0.139 0.000 1.398 138 M HN 0.662 nan 8.290 nan 0.000 0.453 139 A N 0.484 123.092 122.820 -0.354 0.000 1.855 139 A HA 0.041 4.362 4.320 0.001 0.000 0.215 139 A C 2.411 179.697 177.584 -0.496 0.000 1.191 139 A CA 1.965 53.687 52.037 -0.525 0.000 0.613 139 A CB -0.928 17.666 19.000 -0.677 0.000 0.829 139 A HN 0.437 nan 8.150 nan 0.000 0.442 140 A N -1.094 121.385 122.820 -0.569 0.000 2.019 140 A HA -0.181 4.139 4.320 0.001 0.000 0.219 140 A C 2.090 179.334 177.584 -0.566 0.000 1.164 140 A CA 2.006 53.486 52.037 -0.929 0.000 0.644 140 A CB -0.479 17.825 19.000 -1.159 0.000 0.805 140 A HN 0.584 nan 8.150 nan 0.000 0.449 141 Q N 0.034 119.590 119.800 -0.407 0.000 2.124 141 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 141 Q C 1.708 177.509 176.000 -0.332 0.000 0.977 141 Q CA 1.707 57.326 55.803 -0.307 0.000 0.850 141 Q CB -0.443 28.159 28.738 -0.227 0.000 0.901 141 Q HN 0.739 nan 8.270 nan 0.000 0.429 142 I N -0.594 119.721 120.570 -0.424 0.000 2.179 142 I HA -0.309 3.862 4.170 0.001 0.000 0.242 142 I C 2.069 177.965 176.117 -0.368 0.000 1.088 142 I CA 1.589 62.633 61.300 -0.427 0.000 1.357 142 I CB -0.613 36.961 38.000 -0.709 0.000 1.051 142 I HN 0.204 nan 8.210 nan 0.000 0.409 143 T N 0.543 114.838 114.554 -0.431 0.000 2.720 143 T HA -0.246 4.105 4.350 0.001 0.000 0.268 143 T C 1.921 176.191 174.700 -0.717 0.000 1.037 143 T CA 1.611 63.366 62.100 -0.574 0.000 1.144 143 T CB -0.231 68.248 68.868 -0.648 0.000 0.864 143 T HN 0.305 nan 8.240 nan 0.000 0.444 144 K N 0.912 120.967 120.400 -0.575 0.000 2.032 144 K HA -0.135 4.185 4.320 0.001 0.000 0.209 144 K C 2.464 178.944 176.600 -0.201 0.000 1.048 144 K CA 1.294 57.336 56.287 -0.409 0.000 0.927 144 K CB -0.050 32.308 32.500 -0.236 0.000 0.712 144 K HN 0.236 nan 8.250 nan 0.000 0.441 145 R N 0.455 120.850 120.500 -0.174 0.000 2.096 145 R HA -0.098 4.243 4.340 0.001 0.000 0.235 145 R C 2.367 178.633 176.300 -0.057 0.000 1.127 145 R CA 1.696 57.742 56.100 -0.091 0.000 0.968 145 R CB -0.128 30.110 30.300 -0.102 0.000 0.861 145 R HN 0.183 nan 8.270 nan 0.000 0.440 146 K N -0.499 119.855 120.400 -0.077 0.000 2.057 146 K HA -0.151 4.169 4.320 0.001 0.000 0.207 146 K C 1.788 178.482 176.600 0.157 0.000 1.049 146 K CA 1.217 57.517 56.287 0.021 0.000 0.931 146 K CB -0.064 32.450 32.500 0.023 0.000 0.714 146 K HN 0.186 nan 8.250 nan 0.000 0.440 147 W N 1.926 123.114 121.300 -0.187 0.000 2.388 147 W HA -0.059 4.602 4.660 0.001 0.000 0.294 147 W C 1.756 178.234 176.519 -0.070 0.000 1.212 147 W CA 0.566 57.791 57.345 -0.200 0.000 1.271 147 W CB -0.619 28.520 29.460 -0.534 0.000 1.126 147 W HN 0.192 nan 8.180 nan 0.000 0.535 148 E N -0.128 120.171 120.200 0.165 0.000 2.051 148 E HA -0.172 4.178 4.350 0.001 0.000 0.192 148 E C 2.311 178.840 176.600 -0.118 0.000 0.991 148 E CA 1.585 58.048 56.400 0.105 0.000 0.799 148 E CB -0.475 29.284 29.700 0.098 0.000 0.748 148 E HN 0.130 nan 8.360 nan 0.000 0.449 149 A N 1.089 123.848 122.820 -0.103 0.000 1.969 149 A HA -0.029 4.292 4.320 0.001 0.000 0.218 149 A C 2.221 179.648 177.584 -0.262 0.000 1.169 149 A CA 1.489 53.419 52.037 -0.179 0.000 0.635 149 A CB -0.292 18.670 19.000 -0.064 0.000 0.810 149 A HN 0.268 nan 8.150 nan 0.000 0.445 150 A N -2.207 120.532 122.820 -0.136 0.000 2.251 150 A HA 0.229 4.549 4.320 0.001 0.000 0.209 150 A C 0.662 178.242 177.584 -0.006 0.000 1.187 150 A CA 0.452 52.456 52.037 -0.055 0.000 0.823 150 A CB -0.491 18.504 19.000 -0.008 0.000 0.846 150 A HN 0.602 nan 8.150 nan 0.000 0.486 151 H N -2.205 116.915 119.070 0.084 0.000 2.791 151 H HA -0.231 4.325 4.556 0.001 0.000 0.302 151 H C 1.479 176.853 175.328 0.077 0.000 1.198 151 H CA 0.687 56.787 56.048 0.087 0.000 1.145 151 H CB -1.842 27.947 29.762 0.045 0.000 1.385 151 H HN 0.637 nan 8.280 nan 0.000 0.409 152 A N 0.363 123.272 122.820 0.149 0.000 1.972 152 A HA 0.085 4.405 4.320 0.001 0.000 0.219 152 A C 2.505 180.228 177.584 0.232 0.000 1.169 152 A CA 1.759 53.836 52.037 0.066 0.000 0.635 152 A CB -0.377 18.482 19.000 -0.236 0.000 0.810 152 A HN 0.607 nan 8.150 nan 0.000 0.446 153 A N -0.391 122.658 122.820 0.382 0.000 1.898 153 A HA -0.143 4.177 4.320 0.001 0.000 0.216 153 A C 1.963 179.557 177.584 0.016 0.000 1.181 153 A CA 1.493 53.583 52.037 0.088 0.000 0.620 153 A CB -0.450 18.458 19.000 -0.152 0.000 0.819 153 A HN 0.517 nan 8.150 nan 0.000 0.442 154 E N -0.093 120.149 120.200 0.070 0.000 2.085 154 E HA -0.249 4.101 4.350 0.001 0.000 0.194 154 E C 2.246 178.855 176.600 0.014 0.000 0.994 154 E CA 1.632 58.049 56.400 0.029 0.000 0.801 154 E CB -0.258 29.471 29.700 0.049 0.000 0.743 154 E HN 0.778 nan 8.360 nan 0.000 0.453 155 Q N 0.156 119.974 119.800 0.031 0.000 2.079 155 Q HA -0.214 4.127 4.340 0.001 0.000 0.200 155 Q C 2.227 178.235 176.000 0.014 0.000 0.974 155 Q CA 1.348 57.156 55.803 0.009 0.000 0.840 155 Q CB -0.151 28.576 28.738 -0.018 0.000 0.898 155 Q HN 0.108 nan 8.270 nan 0.000 0.430 156 Q N 1.158 120.964 119.800 0.010 0.000 2.050 156 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 156 Q C 1.947 177.988 176.000 0.068 0.000 0.980 156 Q CA 1.593 57.414 55.803 0.030 0.000 0.840 156 Q CB -0.076 28.678 28.738 0.028 0.000 0.898 156 Q HN 0.182 nan 8.270 nan 0.000 0.424 157 R N -0.783 119.715 120.500 -0.003 0.000 2.081 157 R HA -0.130 4.210 4.340 0.001 0.000 0.235 157 R C 2.043 178.309 176.300 -0.057 0.000 1.131 157 R CA 1.327 57.397 56.100 -0.049 0.000 0.960 157 R CB -0.417 29.829 30.300 -0.090 0.000 0.856 157 R HN 0.356 nan 8.270 nan 0.000 0.436 158 A N 0.046 122.854 122.820 -0.020 0.000 1.902 158 A HA -0.232 4.089 4.320 0.001 0.000 0.217 158 A C 1.988 179.583 177.584 0.019 0.000 1.181 158 A CA 1.422 53.446 52.037 -0.022 0.000 0.623 158 A CB -0.851 18.149 19.000 -0.001 0.000 0.818 158 A HN 0.635 nan 8.150 nan 0.000 0.443 159 Y N 0.528 120.813 120.300 -0.026 0.000 2.114 159 Y HA -0.161 4.389 4.550 0.001 0.000 0.284 159 Y C 1.917 177.853 175.900 0.060 0.000 1.143 159 Y CA 1.963 60.076 58.100 0.021 0.000 1.135 159 Y CB -0.382 38.081 38.460 0.005 0.000 0.980 159 Y HN 0.195 nan 8.280 nan 0.000 0.499 160 L N 0.131 121.362 121.223 0.014 0.000 2.083 160 L HA -0.197 4.143 4.340 0.001 0.000 0.209 160 L C 2.123 178.938 176.870 -0.092 0.000 1.083 160 L CA 1.829 56.667 54.840 -0.003 0.000 0.752 160 L CB -0.449 41.723 42.059 0.188 0.000 0.899 160 L HN 0.311 nan 8.230 nan 0.000 0.433 161 E N -0.815 119.212 120.200 -0.289 0.000 2.442 161 E HA 0.016 4.367 4.350 0.001 0.000 0.195 161 E C 1.618 178.084 176.600 -0.223 0.000 1.030 161 E CA 0.432 56.538 56.400 -0.491 0.000 0.869 161 E CB 0.289 29.590 29.700 -0.664 0.000 0.857 161 E HN 0.521 nan 8.360 nan 0.000 0.505 162 G N 0.655 109.358 108.800 -0.160 0.000 2.583 162 G HA2 -0.014 3.947 3.960 0.001 0.000 0.214 162 G HA3 -0.014 3.947 3.960 0.001 0.000 0.214 162 G C 1.137 175.995 174.900 -0.070 0.000 2.072 162 G CA -0.263 44.782 45.100 -0.092 0.000 0.745 162 G HN -0.081 nan 8.290 nan 0.000 0.762 163 R N -0.720 119.754 120.500 -0.044 0.000 2.117 163 R HA -0.119 4.221 4.340 0.001 0.000 0.243 163 R C 2.566 178.884 176.300 0.029 0.000 1.143 163 R CA 1.400 57.557 56.100 0.095 0.000 0.968 163 R CB -0.849 29.579 30.300 0.213 0.000 0.863 163 R HN 0.404 nan 8.270 nan 0.000 0.444 164 c N 0.183 118.561 118.600 -0.371 0.000 2.432 164 c HA -0.078 4.492 4.570 0.001 0.000 0.277 164 c C 2.638 176.752 174.090 0.041 0.000 1.249 164 c CA 0.754 56.961 56.329 -0.204 0.000 1.725 164 c CB -0.695 41.605 42.510 -0.351 0.000 2.028 164 c HN 0.303 nan 8.230 nan 0.000 0.477 165 V N 0.991 120.916 119.914 0.018 0.000 2.358 165 V HA -0.190 3.930 4.120 0.001 0.000 0.246 165 V C 2.544 178.628 176.094 -0.017 0.000 1.047 165 V CA 2.362 64.694 62.300 0.054 0.000 1.035 165 V CB -0.855 31.021 31.823 0.089 0.000 0.658 165 V HN 0.685 nan 8.190 nan 0.000 0.452 166 E N -0.924 119.240 120.200 -0.060 0.000 2.072 166 E HA -0.261 4.089 4.350 0.001 0.000 0.191 166 E C 2.076 178.453 176.600 -0.371 0.000 0.985 166 E CA 1.825 58.101 56.400 -0.208 0.000 0.801 166 E CB -0.226 29.329 29.700 -0.241 0.000 0.750 166 E HN 0.710 nan 8.360 nan 0.000 0.452 167 W N 0.622 121.818 121.300 -0.174 0.000 2.418 167 W HA -0.049 4.612 4.660 0.001 0.000 0.292 167 W C 2.272 178.441 176.519 -0.582 0.000 1.213 167 W CA 0.297 57.400 57.345 -0.402 0.000 1.283 167 W CB -0.400 28.906 29.460 -0.257 0.000 1.119 167 W HN 0.204 nan 8.180 nan 0.000 0.542 168 L N 1.297 122.495 121.223 -0.043 0.000 2.012 168 L HA -0.194 4.146 4.340 0.001 0.000 0.210 168 L C 2.316 179.118 176.870 -0.112 0.000 1.073 168 L CA 1.938 56.783 54.840 0.008 0.000 0.748 168 L CB -0.836 41.283 42.059 0.101 0.000 0.891 168 L HN -0.053 nan 8.230 nan 0.000 0.431 169 R N -0.661 119.748 120.500 -0.151 0.000 2.081 169 R HA -0.145 4.195 4.340 0.001 0.000 0.235 169 R C 2.349 178.513 176.300 -0.227 0.000 1.131 169 R CA 1.799 57.795 56.100 -0.174 0.000 0.960 169 R CB -0.386 29.819 30.300 -0.159 0.000 0.856 169 R HN 0.444 nan 8.270 nan 0.000 0.436 170 R N -0.407 119.892 120.500 -0.335 0.000 2.081 170 R HA -0.136 4.204 4.340 0.001 0.000 0.235 170 R C 2.135 178.345 176.300 -0.151 0.000 1.131 170 R CA 1.467 57.376 56.100 -0.319 0.000 0.960 170 R CB -0.325 29.645 30.300 -0.551 0.000 0.856 170 R HN 0.253 nan 8.270 nan 0.000 0.436 171 Y N 0.916 121.166 120.300 -0.084 0.000 2.181 171 Y HA -0.126 4.424 4.550 0.001 0.000 0.288 171 Y C 2.157 177.781 175.900 -0.459 0.000 1.146 171 Y CA 0.592 58.564 58.100 -0.213 0.000 1.164 171 Y CB -0.746 37.576 38.460 -0.230 0.000 0.982 171 Y HN -0.011 nan 8.280 nan 0.000 0.515 172 L N -0.243 120.837 121.223 -0.237 0.000 2.191 172 L HA -0.212 4.129 4.340 0.001 0.000 0.212 172 L C 2.329 179.035 176.870 -0.274 0.000 1.103 172 L CA 1.788 56.425 54.840 -0.339 0.000 0.769 172 L CB -0.313 41.535 42.059 -0.350 0.000 0.908 172 L HN 0.176 nan 8.230 nan 0.000 0.438 173 E N 0.084 120.166 120.200 -0.197 0.000 2.250 173 E HA -0.106 4.244 4.350 0.001 0.000 0.192 173 E C 1.717 178.245 176.600 -0.121 0.000 0.986 173 E CA 0.809 57.122 56.400 -0.146 0.000 0.849 173 E CB 0.068 29.699 29.700 -0.115 0.000 0.797 173 E HN 0.423 nan 8.360 nan 0.000 0.482 174 N N -0.540 118.100 118.700 -0.099 0.000 2.106 174 N HA -0.085 4.655 4.740 0.001 0.000 0.188 174 N C 1.264 176.723 175.510 -0.086 0.000 1.029 174 N CA 1.058 54.100 53.050 -0.014 0.000 0.848 174 N CB -0.134 38.438 38.487 0.140 0.000 1.007 174 N HN 0.200 nan 8.380 nan 0.000 0.423 175 G N 0.631 109.156 108.800 -0.459 0.000 3.609 175 G HA2 0.016 3.977 3.960 0.001 0.000 0.280 175 G HA3 0.016 3.977 3.960 0.001 0.000 0.280 175 G C 0.906 175.508 174.900 -0.497 0.000 1.155 175 G CA -0.353 44.281 45.100 -0.776 0.000 0.876 175 G HN 0.146 nan 8.290 nan 0.000 0.535 176 K N 0.550 120.780 120.400 -0.284 0.000 2.074 176 K HA -0.192 4.128 4.320 0.001 0.000 0.209 176 K C 2.096 178.614 176.600 -0.137 0.000 1.048 176 K CA 1.738 57.906 56.287 -0.200 0.000 0.926 176 K CB 0.016 32.441 32.500 -0.126 0.000 0.713 176 K HN 0.342 nan 8.250 nan 0.000 0.444 177 E N -0.328 119.813 120.200 -0.099 0.000 2.130 177 E HA -0.182 4.169 4.350 0.001 0.000 0.196 177 E C 1.569 178.139 176.600 -0.050 0.000 0.998 177 E CA 2.283 58.654 56.400 -0.048 0.000 0.806 177 E CB 0.048 29.738 29.700 -0.017 0.000 0.738 177 E HN 0.584 nan 8.360 nan 0.000 0.459 178 T N -2.240 112.262 114.554 -0.087 0.000 3.046 178 T HA 0.109 4.459 4.350 0.001 0.000 0.242 178 T C 1.955 176.583 174.700 -0.119 0.000 1.018 178 T CA 0.273 62.317 62.100 -0.093 0.000 1.131 178 T CB -0.376 68.455 68.868 -0.061 0.000 0.904 178 T HN 0.085 nan 8.240 nan 0.000 0.459 179 L N 0.747 121.858 121.223 -0.187 0.000 2.141 179 L HA 0.067 4.408 4.340 0.001 0.000 0.209 179 L C 2.491 179.374 176.870 0.021 0.000 1.094 179 L CA 1.168 55.938 54.840 -0.118 0.000 0.763 179 L CB -0.536 41.324 42.059 -0.333 0.000 0.908 179 L HN 0.314 nan 8.230 nan 0.000 0.437 180 Q N -0.194 119.591 119.800 -0.025 0.000 2.222 180 Q HA 0.108 4.449 4.340 0.001 0.000 0.206 180 Q C 0.293 176.358 176.000 0.109 0.000 0.877 180 Q CA -0.113 55.732 55.803 0.070 0.000 0.958 180 Q CB 0.534 29.266 28.738 -0.011 0.000 1.075 180 Q HN 0.287 nan 8.270 nan 0.000 0.483 181 R N 1.207 121.774 120.500 0.113 0.000 2.474 181 R HA 0.273 4.614 4.340 0.001 0.000 0.295 181 R C -0.607 175.831 176.300 0.230 0.000 0.980 181 R CA -0.089 56.086 56.100 0.125 0.000 0.934 181 R CB 1.059 31.402 30.300 0.071 0.000 1.101 181 R HN -0.031 nan 8.270 nan 0.000 0.469 182 T N 0.055 114.742 114.554 0.221 0.000 2.824 182 T HA 0.351 4.701 4.350 0.001 0.000 0.280 182 T C -0.787 174.085 174.700 0.286 0.000 0.995 182 T CA -1.042 61.240 62.100 0.302 0.000 1.009 182 T CB 1.556 70.561 68.868 0.228 0.000 0.955 182 T HN 0.385 nan 8.240 nan 0.000 0.452 183 D N 4.867 125.488 120.400 0.369 0.000 2.427 183 D HA 0.374 5.014 4.640 0.001 0.000 0.226 183 D C -2.173 174.271 176.300 0.241 0.000 1.076 183 D CA -1.673 52.489 54.000 0.271 0.000 0.849 183 D CB 1.557 42.511 40.800 0.256 0.000 1.052 183 D HN 0.383 nan 8.370 nan 0.000 0.515 184 P HA 0.205 nan 4.420 nan 0.000 0.274 184 P C -2.607 174.696 177.300 0.006 0.000 1.237 184 P CA -1.425 61.708 63.100 0.056 0.000 0.793 184 P CB 0.028 31.785 31.700 0.096 0.000 0.977 185 P HA 0.140 nan 4.420 nan 0.000 0.271 185 P C -0.472 176.883 177.300 0.091 0.000 1.216 185 P CA 0.101 63.224 63.100 0.038 0.000 0.771 185 P CB 0.511 32.110 31.700 -0.168 0.000 0.864 186 K N 1.945 122.443 120.400 0.163 0.000 2.310 186 K HA 0.292 4.612 4.320 0.001 0.000 0.290 186 K C 0.589 177.313 176.600 0.207 0.000 1.077 186 K CA -0.155 56.222 56.287 0.152 0.000 0.922 186 K CB 0.227 32.811 32.500 0.139 0.000 1.057 186 K HN 0.500 nan 8.250 nan 0.000 0.479 187 T N 0.642 115.303 114.554 0.178 0.000 2.885 187 T HA 0.465 4.816 4.350 0.001 0.000 0.285 187 T C -0.486 174.386 174.700 0.287 0.000 1.019 187 T CA -0.910 61.316 62.100 0.209 0.000 1.010 187 T CB 1.420 70.347 68.868 0.099 0.000 1.022 187 T HN 0.759 nan 8.240 nan 0.000 0.466 188 H N 1.357 120.543 119.070 0.193 0.000 3.014 188 H HA 0.554 5.111 4.556 0.001 0.000 0.337 188 H C -1.958 173.554 175.328 0.307 0.000 1.320 188 H CA -1.255 54.908 56.048 0.192 0.000 1.128 188 H CB 1.665 31.507 29.762 0.134 0.000 1.862 188 H HN 0.773 nan 8.280 nan 0.000 0.536 189 M N 2.136 121.916 119.600 0.301 0.000 2.456 189 M HA 0.404 4.884 4.480 0.001 0.000 0.324 189 M C -0.768 175.803 176.300 0.452 0.000 1.124 189 M CA -0.488 55.018 55.300 0.343 0.000 0.959 189 M CB 2.031 34.904 32.600 0.455 0.000 1.692 189 M HN 0.912 nan 8.290 nan 0.000 0.444 190 T N -0.562 114.168 114.554 0.292 0.000 2.942 190 T HA 0.499 4.850 4.350 0.001 0.000 0.289 190 T C -1.031 173.465 174.700 -0.340 0.000 1.044 190 T CA -0.690 61.462 62.100 0.086 0.000 1.023 190 T CB 1.591 70.522 68.868 0.104 0.000 1.123 190 T HN 0.773 nan 8.240 nan 0.000 0.512 191 H N 0.890 119.451 119.070 -0.848 0.000 2.689 191 H HA 0.371 4.928 4.556 0.001 0.000 0.346 191 H C -1.524 173.299 175.328 -0.841 0.000 1.037 191 H CA -0.500 54.949 56.048 -0.999 0.000 1.234 191 H CB 1.125 29.890 29.762 -1.662 0.000 1.572 191 H HN 0.902 nan 8.280 nan 0.000 0.524 192 H N 5.187 123.894 119.070 -0.604 0.000 2.970 192 H HA 0.270 4.827 4.556 0.001 0.000 0.315 192 H C -2.520 172.532 175.328 -0.460 0.000 0.992 192 H CA -1.781 54.028 56.048 -0.398 0.000 1.363 192 H CB 1.362 30.975 29.762 -0.248 0.000 1.532 192 H HN 0.479 nan 8.280 nan 0.000 0.514 193 P HA 0.041 nan 4.420 nan 0.000 0.268 193 P C 0.343 177.562 177.300 -0.136 0.000 1.205 193 P CA 0.149 63.116 63.100 -0.223 0.000 0.771 193 P CB 1.403 33.031 31.700 -0.120 0.000 0.858 194 I N -0.041 120.450 120.570 -0.132 0.000 3.300 194 I HA 0.004 4.174 4.170 0.001 0.000 0.279 194 I C 1.152 177.217 176.117 -0.086 0.000 1.172 194 I CA 0.819 62.057 61.300 -0.104 0.000 1.431 194 I CB 0.323 38.257 38.000 -0.109 0.000 1.240 194 I HN 0.459 nan 8.210 nan 0.000 0.453 195 S N -1.548 114.096 115.700 -0.093 0.000 2.790 195 S HA 0.260 4.731 4.470 0.001 0.000 0.292 195 S C -0.193 174.318 174.600 -0.149 0.000 1.197 195 S CA -0.617 57.519 58.200 -0.106 0.000 0.851 195 S CB 1.311 64.460 63.200 -0.086 0.000 1.217 195 S HN -0.015 nan 8.310 nan 0.000 0.526 196 D N -0.041 120.199 120.400 -0.266 0.000 2.310 196 D HA 0.071 4.711 4.640 0.001 0.000 0.212 196 D C 0.801 176.899 176.300 -0.336 0.000 0.965 196 D CA 1.226 55.002 54.000 -0.374 0.000 0.879 196 D CB -0.016 40.424 40.800 -0.599 0.000 0.921 196 D HN 0.543 nan 8.370 nan 0.000 0.510 197 H N -1.225 117.832 119.070 -0.021 0.000 3.170 197 H HA 0.391 4.948 4.556 0.001 0.000 0.264 197 H C -0.062 175.246 175.328 -0.034 0.000 1.113 197 H CA 0.083 56.121 56.048 -0.018 0.000 1.194 197 H CB 0.799 30.553 29.762 -0.015 0.000 1.553 197 H HN 0.052 nan 8.280 nan 0.000 0.538 198 E N 0.244 120.459 120.200 0.025 0.000 2.367 198 E HA 0.742 5.092 4.350 0.001 0.000 0.273 198 E C -1.032 175.499 176.600 -0.115 0.000 0.903 198 E CA -0.777 55.597 56.400 -0.043 0.000 0.764 198 E CB 3.023 32.693 29.700 -0.050 0.000 1.252 198 E HN 0.259 nan 8.360 nan 0.000 0.446 199 A N 0.801 123.512 122.820 -0.182 0.000 2.587 199 A HA 0.749 5.069 4.320 0.001 0.000 0.293 199 A C -1.007 176.377 177.584 -0.334 0.000 1.087 199 A CA -0.762 51.093 52.037 -0.303 0.000 0.692 199 A CB 1.742 20.461 19.000 -0.469 0.000 1.291 199 A HN 0.428 nan 8.150 nan 0.000 0.407 200 T N 1.878 116.224 114.554 -0.346 0.000 2.767 200 T HA 0.543 4.894 4.350 0.001 0.000 0.288 200 T C -0.337 174.164 174.700 -0.332 0.000 0.963 200 T CA 0.012 61.936 62.100 -0.293 0.000 1.019 200 T CB 0.193 68.954 68.868 -0.178 0.000 0.923 200 T HN 0.409 nan 8.240 nan 0.000 0.468 201 L N 3.666 124.685 121.223 -0.339 0.000 2.295 201 L HA 0.601 4.941 4.340 0.001 0.000 0.285 201 L C 0.428 177.287 176.870 -0.019 0.000 1.035 201 L CA -0.730 53.983 54.840 -0.212 0.000 0.806 201 L CB 1.279 43.205 42.059 -0.222 0.000 1.214 201 L HN 0.412 nan 8.230 nan 0.000 0.426 202 R N 2.677 123.233 120.500 0.092 0.000 2.439 202 R HA 0.425 4.765 4.340 0.001 0.000 0.310 202 R C -1.370 175.024 176.300 0.156 0.000 0.955 202 R CA -0.473 55.671 56.100 0.074 0.000 0.853 202 R CB 1.659 31.833 30.300 -0.210 0.000 1.171 202 R HN 0.709 nan 8.270 nan 0.000 0.449 203 c N 6.651 125.364 118.600 0.189 0.000 2.255 203 c HA 0.533 5.104 4.570 0.001 0.000 0.326 203 c C -0.938 173.138 174.090 -0.023 0.000 1.258 203 c CA -0.634 55.730 56.329 0.057 0.000 1.676 203 c CB -0.722 41.685 42.510 -0.172 0.000 2.314 203 c HN 0.873 nan 8.230 nan 0.000 0.509 204 W N 4.397 125.668 121.300 -0.048 0.000 2.469 204 W HA 0.612 5.272 4.660 0.001 0.000 0.320 204 W C 0.021 176.591 176.519 0.084 0.000 1.086 204 W CA -0.390 56.970 57.345 0.025 0.000 1.211 204 W CB 1.435 30.772 29.460 -0.205 0.000 1.298 204 W HN 0.889 nan 8.180 nan 0.000 0.525 205 A N 4.614 127.693 122.820 0.433 0.000 2.335 205 A HA 0.874 5.194 4.320 0.001 0.000 0.304 205 A C -1.396 176.556 177.584 0.612 0.000 1.118 205 A CA -0.575 51.689 52.037 0.378 0.000 0.757 205 A CB 0.554 19.627 19.000 0.122 0.000 1.188 205 A HN 0.685 nan 8.150 nan 0.000 0.460 206 L N 1.272 122.804 121.223 0.515 0.000 2.371 206 L HA 0.744 5.085 4.340 0.001 0.000 0.262 206 L C 1.141 178.191 176.870 0.300 0.000 1.006 206 L CA -0.251 54.822 54.840 0.389 0.000 0.818 206 L CB 2.171 44.401 42.059 0.285 0.000 1.354 206 L HN 1.255 nan 8.230 nan 0.000 0.415 207 G N 1.401 110.268 108.800 0.112 0.000 2.160 207 G HA2 -0.291 3.669 3.960 0.001 0.000 0.251 207 G HA3 -0.291 3.669 3.960 0.001 0.000 0.251 207 G C -0.267 174.710 174.900 0.128 0.000 1.008 207 G CA 0.540 45.684 45.100 0.073 0.000 0.724 207 G HN 0.538 nan 8.290 nan 0.000 0.514 208 F N -1.335 118.693 119.950 0.129 0.000 2.403 208 F HA 0.864 5.391 4.527 0.001 0.000 0.326 208 F C -0.201 175.807 175.800 0.346 0.000 1.081 208 F CA -2.659 55.391 58.000 0.082 0.000 1.041 208 F CB 1.147 40.016 39.000 -0.218 0.000 1.234 208 F HN 0.172 nan 8.300 nan 0.000 0.503 209 Y N 2.872 123.440 120.300 0.447 0.000 2.442 209 Y HA 0.483 5.034 4.550 0.001 0.000 0.330 209 Y C -2.916 173.286 175.900 0.504 0.000 1.100 209 Y CA -2.462 55.918 58.100 0.468 0.000 1.034 209 Y CB 2.252 40.901 38.460 0.316 0.000 1.285 209 Y HN 0.516 nan 8.280 nan 0.000 0.440 210 P HA 0.199 nan 4.420 nan 0.000 0.286 210 P C -0.131 177.112 177.300 -0.095 0.000 1.293 210 P CA 0.419 63.116 63.100 -0.670 0.000 0.770 210 P CB 0.916 32.264 31.700 -0.587 0.000 1.206 211 A N -1.105 121.438 122.820 -0.463 0.000 2.014 211 A HA -0.076 4.245 4.320 0.001 0.000 0.218 211 A C 1.138 178.707 177.584 -0.025 0.000 1.163 211 A CA 0.901 52.620 52.037 -0.530 0.000 0.652 211 A CB -1.029 17.201 19.000 -1.284 0.000 0.808 211 A HN 0.577 nan 8.150 nan 0.000 0.449 212 E N -0.023 120.114 120.200 -0.104 0.000 2.415 212 E HA 0.409 4.760 4.350 0.001 0.000 0.263 212 E C -0.567 176.031 176.600 -0.004 0.000 0.995 212 E CA 0.448 56.801 56.400 -0.078 0.000 0.915 212 E CB 0.081 29.694 29.700 -0.145 0.000 0.951 212 E HN 0.406 nan 8.360 nan 0.000 0.449 213 I N 2.698 123.246 120.570 -0.036 0.000 2.908 213 I HA 0.345 4.515 4.170 0.001 0.000 0.300 213 I C -1.395 174.662 176.117 -0.099 0.000 1.385 213 I CA -0.357 60.885 61.300 -0.097 0.000 1.004 213 I CB 2.290 40.073 38.000 -0.361 0.000 1.309 213 I HN 0.479 nan 8.210 nan 0.000 0.449 214 T N 6.462 120.955 114.554 -0.102 0.000 2.848 214 T HA 0.585 4.936 4.350 0.001 0.000 0.285 214 T C -0.911 173.733 174.700 -0.093 0.000 0.995 214 T CA -0.444 61.607 62.100 -0.082 0.000 0.970 214 T CB 1.363 70.195 68.868 -0.060 0.000 0.976 214 T HN 0.280 nan 8.240 nan 0.000 0.441 215 L N 3.750 124.918 121.223 -0.092 0.000 2.333 215 L HA 0.742 5.082 4.340 0.001 0.000 0.280 215 L C 0.236 177.050 176.870 -0.094 0.000 1.004 215 L CA -0.861 53.908 54.840 -0.118 0.000 0.820 215 L CB 1.774 43.755 42.059 -0.132 0.000 1.247 215 L HN 0.765 nan 8.230 nan 0.000 0.416 216 T N -2.168 112.320 114.554 -0.110 0.000 2.912 216 T HA 0.523 4.874 4.350 0.001 0.000 0.299 216 T C -1.182 173.493 174.700 -0.041 0.000 1.052 216 T CA -0.695 61.389 62.100 -0.027 0.000 0.996 216 T CB 1.201 70.073 68.868 0.006 0.000 1.070 216 T HN 0.364 nan 8.240 nan 0.000 0.465 217 W N 1.387 122.768 121.300 0.135 0.000 2.438 217 W HA 0.586 5.247 4.660 0.001 0.000 0.324 217 W C 0.456 177.073 176.519 0.163 0.000 1.119 217 W CA -0.551 56.906 57.345 0.188 0.000 1.221 217 W CB 1.421 30.984 29.460 0.172 0.000 1.253 217 W HN 0.627 nan 8.180 nan 0.000 0.555 218 Q N 2.383 122.478 119.800 0.492 0.000 2.413 218 Q HA 0.505 4.845 4.340 0.001 0.000 0.276 218 Q C -0.637 175.492 176.000 0.215 0.000 1.099 218 Q CA -1.360 54.606 55.803 0.273 0.000 0.814 218 Q CB 2.807 31.646 28.738 0.167 0.000 1.379 218 Q HN 0.197 nan 8.270 nan 0.000 0.436 219 R N 1.872 122.381 120.500 0.016 0.000 2.439 219 R HA 0.136 4.476 4.340 0.001 0.000 0.310 219 R C -1.116 175.091 176.300 -0.155 0.000 0.955 219 R CA -0.088 55.846 56.100 -0.277 0.000 0.853 219 R CB 0.564 30.625 30.300 -0.399 0.000 1.171 219 R HN 0.731 nan 8.270 nan 0.000 0.449 220 D N 3.375 123.684 120.400 -0.152 0.000 2.737 220 D HA -0.199 4.441 4.640 0.001 0.000 0.233 220 D C 0.734 177.021 176.300 -0.023 0.000 1.155 220 D CA 1.893 55.852 54.000 -0.069 0.000 0.667 220 D CB -0.939 39.816 40.800 -0.076 0.000 1.060 220 D HN 1.046 nan 8.370 nan 0.000 0.427 221 G N -0.157 108.649 108.800 0.010 0.000 2.162 221 G HA2 -0.347 3.613 3.960 0.001 0.000 0.260 221 G HA3 -0.347 3.613 3.960 0.001 0.000 0.260 221 G C 0.094 174.988 174.900 -0.009 0.000 0.976 221 G CA 0.669 45.779 45.100 0.016 0.000 0.655 221 G HN 0.627 nan 8.290 nan 0.000 0.533 222 E N 0.489 120.684 120.200 -0.008 0.000 2.212 222 E HA 0.476 4.826 4.350 0.001 0.000 0.268 222 E C -0.671 175.935 176.600 0.010 0.000 0.902 222 E CA -0.988 55.406 56.400 -0.010 0.000 0.779 222 E CB 0.902 30.596 29.700 -0.009 0.000 1.172 222 E HN 0.074 nan 8.360 nan 0.000 0.409 223 D N 2.612 123.015 120.400 0.004 0.000 2.472 223 D HA -0.020 4.621 4.640 0.001 0.000 0.237 223 D C -0.592 175.751 176.300 0.071 0.000 1.141 223 D CA 0.782 54.804 54.000 0.036 0.000 0.875 223 D CB 0.792 41.600 40.800 0.015 0.000 1.192 223 D HN 0.327 nan 8.370 nan 0.000 0.450 224 Q N 0.551 120.430 119.800 0.132 0.000 2.310 224 Q HA 0.312 4.653 4.340 0.001 0.000 0.270 224 Q C 0.108 176.197 176.000 0.148 0.000 1.025 224 Q CA -0.481 55.405 55.803 0.138 0.000 0.772 224 Q CB 1.138 29.986 28.738 0.183 0.000 1.253 224 Q HN 0.555 nan 8.270 nan 0.000 0.450 225 T N -0.565 114.047 114.554 0.096 0.000 2.978 225 T HA 0.159 4.509 4.350 0.001 0.000 0.248 225 T C 0.463 175.195 174.700 0.052 0.000 1.018 225 T CA -0.201 61.948 62.100 0.082 0.000 1.026 225 T CB 0.329 69.232 68.868 0.058 0.000 1.032 225 T HN 0.459 nan 8.240 nan 0.000 0.485 226 Q N 2.199 122.024 119.800 0.041 0.000 2.349 226 Q HA 0.074 4.414 4.340 0.001 0.000 0.287 226 Q C -0.056 175.944 176.000 -0.001 0.000 1.044 226 Q CA 0.592 56.407 55.803 0.020 0.000 0.918 226 Q CB 0.130 28.880 28.738 0.020 0.000 1.242 226 Q HN 0.467 nan 8.270 nan 0.000 0.405 227 D N 0.249 120.637 120.400 -0.020 0.000 2.837 227 D HA -0.142 4.499 4.640 0.001 0.000 0.230 227 D C -0.115 176.133 176.300 -0.088 0.000 1.152 227 D CA 1.515 55.480 54.000 -0.057 0.000 0.736 227 D CB -1.328 39.425 40.800 -0.079 0.000 1.084 227 D HN 0.728 nan 8.370 nan 0.000 0.429 228 T N -2.603 111.928 114.554 -0.038 0.000 2.932 228 T HA 0.672 5.022 4.350 0.001 0.000 0.289 228 T C -0.355 174.367 174.700 0.036 0.000 1.039 228 T CA -0.784 61.307 62.100 -0.014 0.000 1.024 228 T CB 3.569 72.478 68.868 0.069 0.000 1.090 228 T HN 0.159 nan 8.240 nan 0.000 0.496 229 E N 0.550 120.807 120.200 0.094 0.000 2.356 229 E HA 0.615 4.965 4.350 0.001 0.000 0.275 229 E C -2.186 174.472 176.600 0.097 0.000 0.904 229 E CA -0.974 55.485 56.400 0.097 0.000 0.757 229 E CB 2.254 32.045 29.700 0.151 0.000 1.232 229 E HN 0.568 nan 8.360 nan 0.000 0.442 230 L N 4.053 125.220 121.223 -0.094 0.000 2.455 230 L HA 0.498 4.839 4.340 0.001 0.000 0.264 230 L C -1.237 175.331 176.870 -0.503 0.000 0.968 230 L CA -0.778 53.914 54.840 -0.248 0.000 0.827 230 L CB 1.954 43.946 42.059 -0.112 0.000 1.317 230 L HN 0.444 nan 8.230 nan 0.000 0.407 231 V N 0.270 119.696 119.914 -0.813 0.000 2.834 231 V HA 0.634 4.754 4.120 0.001 0.000 0.313 231 V C 0.095 175.970 176.094 -0.364 0.000 1.060 231 V CA -0.821 61.071 62.300 -0.680 0.000 0.989 231 V CB 1.457 32.727 31.823 -0.922 0.000 1.041 231 V HN 0.758 nan 8.190 nan 0.000 0.459 232 E N 1.441 121.504 120.200 -0.229 0.000 2.392 232 E HA 0.151 4.502 4.350 0.001 0.000 0.264 232 E C 0.144 176.698 176.600 -0.075 0.000 1.024 232 E CA 0.057 56.384 56.400 -0.122 0.000 0.903 232 E CB 0.818 30.468 29.700 -0.082 0.000 0.963 232 E HN 0.846 nan 8.360 nan 0.000 0.432 233 T N 3.873 118.421 114.554 -0.010 0.000 2.934 233 T HA 0.063 4.413 4.350 0.001 0.000 0.306 233 T C 0.566 175.335 174.700 0.115 0.000 1.042 233 T CA 0.377 62.533 62.100 0.094 0.000 1.145 233 T CB 0.136 69.075 68.868 0.118 0.000 0.982 233 T HN 0.395 nan 8.240 nan 0.000 0.544 234 R N 2.826 123.434 120.500 0.179 0.000 2.725 234 R HA 0.568 4.909 4.340 0.001 0.000 0.277 234 R C -3.335 173.077 176.300 0.188 0.000 0.987 234 R CA -2.454 53.743 56.100 0.162 0.000 0.901 234 R CB 1.520 31.874 30.300 0.091 0.000 1.207 234 R HN 0.273 nan 8.270 nan 0.000 0.463 235 P HA 0.109 nan 4.420 nan 0.000 0.280 235 P C -0.027 177.170 177.300 -0.171 0.000 1.244 235 P CA -0.215 62.773 63.100 -0.186 0.000 0.784 235 P CB 1.698 33.331 31.700 -0.111 0.000 0.913 236 A N 3.086 125.744 122.820 -0.270 0.000 2.067 236 A HA 0.282 4.602 4.320 0.001 0.000 0.217 236 A C 1.659 179.173 177.584 -0.117 0.000 1.156 236 A CA 1.362 53.315 52.037 -0.141 0.000 0.683 236 A CB -1.244 17.672 19.000 -0.140 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.455 237 G N -0.137 108.567 108.800 -0.161 0.000 2.179 237 G HA2 -0.242 3.719 3.960 0.001 0.000 0.220 237 G HA3 -0.242 3.719 3.960 0.001 0.000 0.220 237 G C 0.219 175.061 174.900 -0.097 0.000 0.990 237 G CA 0.789 45.825 45.100 -0.107 0.000 0.646 237 G HN 0.859 nan 8.290 nan 0.000 0.517 238 D N -0.644 119.685 120.400 -0.118 0.000 2.501 238 D HA 0.454 5.094 4.640 0.001 0.000 0.224 238 D C 1.607 177.847 176.300 -0.100 0.000 1.202 238 D CA 0.455 54.402 54.000 -0.089 0.000 0.829 238 D CB -0.234 40.526 40.800 -0.068 0.000 1.023 238 D HN 1.516 nan 8.370 nan 0.000 0.499 239 G N 0.023 108.736 108.800 -0.146 0.000 2.194 239 G HA2 -0.241 3.719 3.960 0.001 0.000 0.236 239 G HA3 -0.241 3.719 3.960 0.001 0.000 0.236 239 G C 0.478 175.293 174.900 -0.142 0.000 0.987 239 G CA 0.394 45.426 45.100 -0.113 0.000 0.635 239 G HN 0.842 nan 8.290 nan 0.000 0.520 240 T N -1.583 112.810 114.554 -0.269 0.000 2.938 240 T HA 0.829 5.180 4.350 0.001 0.000 0.285 240 T C -0.288 173.977 174.700 -0.725 0.000 1.028 240 T CA -0.853 61.090 62.100 -0.261 0.000 1.005 240 T CB 2.314 71.118 68.868 -0.106 0.000 1.157 240 T HN 0.433 nan 8.240 nan 0.000 0.550 241 F N -0.298 119.392 119.950 -0.433 0.000 2.611 241 F HA 0.637 5.164 4.527 0.001 0.000 0.324 241 F C 0.319 175.579 175.800 -0.900 0.000 1.061 241 F CA -0.966 56.647 58.000 -0.645 0.000 0.954 241 F CB 2.401 40.984 39.000 -0.696 0.000 1.301 241 F HN 0.575 nan 8.300 nan 0.000 0.482 242 Q N 1.061 120.748 119.800 -0.187 0.000 2.421 242 Q HA 0.653 4.994 4.340 0.001 0.000 0.280 242 Q C -1.432 174.800 176.000 0.387 0.000 1.085 242 Q CA -1.299 54.615 55.803 0.186 0.000 0.807 242 Q CB 3.829 32.714 28.738 0.245 0.000 1.405 242 Q HN 0.536 nan 8.270 nan 0.000 0.419 243 K N 1.308 121.996 120.400 0.479 0.000 2.587 243 K HA 0.503 4.824 4.320 0.001 0.000 0.276 243 K C -1.991 174.710 176.600 0.168 0.000 0.956 243 K CA -0.621 55.804 56.287 0.230 0.000 0.857 243 K CB 1.982 34.615 32.500 0.221 0.000 1.431 243 K HN 0.756 nan 8.250 nan 0.000 0.420 244 W N 0.722 121.935 121.300 -0.146 0.000 3.083 244 W HA 0.819 5.479 4.660 0.000 0.000 0.333 244 W C -1.954 174.447 176.519 -0.197 0.000 1.217 244 W CA -1.064 56.073 57.345 -0.347 0.000 1.170 244 W CB 1.293 30.193 29.460 -0.934 0.000 1.437 244 W HN 0.685 nan 8.180 nan 0.000 0.557 245 A N 1.282 124.296 122.820 0.322 0.000 2.422 245 A HA 0.904 5.224 4.320 0.001 0.000 0.302 245 A C -1.391 176.603 177.584 0.683 0.000 1.041 245 A CA -0.465 51.819 52.037 0.413 0.000 0.708 245 A CB 1.424 20.559 19.000 0.225 0.000 1.257 245 A HN 1.358 nan 8.150 nan 0.000 0.414 246 A N 0.651 123.842 122.820 0.618 0.000 2.469 246 A HA 0.887 5.207 4.320 0.001 0.000 0.299 246 A C -1.182 176.334 177.584 -0.113 0.000 1.098 246 A CA -0.615 51.596 52.037 0.289 0.000 0.737 246 A CB 1.717 20.787 19.000 0.116 0.000 1.312 246 A HN 2.128 nan 8.150 nan 0.000 0.414 247 V N 1.368 120.955 119.914 -0.545 0.000 2.888 247 V HA 0.615 4.736 4.120 0.001 0.000 0.309 247 V C -1.164 174.597 176.094 -0.554 0.000 1.114 247 V CA -0.477 61.398 62.300 -0.707 0.000 0.940 247 V CB 2.157 33.212 31.823 -1.279 0.000 1.021 247 V HN 0.863 nan 8.190 nan 0.000 0.426 248 V N 6.636 126.310 119.914 -0.399 0.000 2.439 248 V HA 0.669 4.789 4.120 0.001 0.000 0.282 248 V C -0.032 175.827 176.094 -0.391 0.000 1.039 248 V CA 0.034 62.135 62.300 -0.332 0.000 0.913 248 V CB 1.477 33.178 31.823 -0.203 0.000 0.983 248 V HN 0.966 nan 8.190 nan 0.000 0.460 249 V N 3.359 123.034 119.914 -0.398 0.000 2.962 249 V HA 0.749 4.870 4.120 0.001 0.000 0.313 249 V C -2.945 173.047 176.094 -0.169 0.000 1.099 249 V CA -2.967 59.095 62.300 -0.397 0.000 0.971 249 V CB 2.193 33.582 31.823 -0.723 0.000 1.028 249 V HN 0.645 nan 8.190 nan 0.000 0.430 250 P HA 0.229 nan 4.420 nan 0.000 0.271 250 P C 0.013 177.330 177.300 0.028 0.000 1.220 250 P CA 0.242 63.346 63.100 0.008 0.000 0.768 250 P CB 0.472 32.199 31.700 0.046 0.000 0.848 251 S N 2.087 117.813 115.700 0.043 0.000 2.549 251 S HA 0.377 4.847 4.470 0.001 0.000 0.286 251 S C 1.391 176.047 174.600 0.094 0.000 1.314 251 S CA 0.351 58.595 58.200 0.073 0.000 1.062 251 S CB -0.207 63.039 63.200 0.076 0.000 0.865 251 S HN 0.950 nan 8.310 nan 0.000 0.498 252 G N 1.984 110.850 108.800 0.110 0.000 2.232 252 G HA2 -0.195 3.766 3.960 0.001 0.000 0.226 252 G HA3 -0.195 3.766 3.960 0.001 0.000 0.226 252 G C 0.363 175.337 174.900 0.123 0.000 0.996 252 G CA 0.097 45.261 45.100 0.107 0.000 0.626 252 G HN 0.639 nan 8.290 nan 0.000 0.509 253 E N 0.414 120.701 120.200 0.145 0.000 2.501 253 E HA 0.266 4.616 4.350 0.001 0.000 0.200 253 E C 1.645 178.424 176.600 0.299 0.000 1.016 253 E CA 0.279 56.797 56.400 0.197 0.000 0.921 253 E CB 0.311 30.141 29.700 0.216 0.000 1.034 253 E HN 0.574 nan 8.360 nan 0.000 0.468 254 E N 1.120 121.470 120.200 0.250 0.000 2.130 254 E HA -0.184 4.167 4.350 0.001 0.000 0.196 254 E C 1.600 178.436 176.600 0.393 0.000 0.998 254 E CA 1.139 57.718 56.400 0.299 0.000 0.806 254 E CB -0.067 29.797 29.700 0.274 0.000 0.738 254 E HN 0.303 nan 8.360 nan 0.000 0.459 255 Q N -0.149 119.825 119.800 0.289 0.000 2.436 255 Q HA 0.001 4.341 4.340 0.001 0.000 0.209 255 Q C 1.683 177.792 176.000 0.181 0.000 0.965 255 Q CA 0.376 56.315 55.803 0.226 0.000 0.910 255 Q CB 0.061 28.886 28.738 0.145 0.000 0.980 255 Q HN 0.242 nan 8.270 nan 0.000 0.491 256 R N -0.450 120.146 120.500 0.160 0.000 2.235 256 R HA -0.035 4.305 4.340 0.001 0.000 0.213 256 R C -0.076 176.142 176.300 -0.137 0.000 1.059 256 R CA 0.590 56.657 56.100 -0.055 0.000 0.997 256 R CB 0.166 30.310 30.300 -0.260 0.000 0.884 256 R HN 0.159 nan 8.270 nan 0.000 0.462 257 Y N 0.571 120.981 120.300 0.184 0.000 2.330 257 Y HA 0.205 4.755 4.550 0.001 0.000 0.336 257 Y C 0.492 176.626 175.900 0.390 0.000 1.036 257 Y CA -0.632 57.636 58.100 0.280 0.000 1.125 257 Y CB 1.744 40.319 38.460 0.191 0.000 1.194 257 Y HN -0.113 nan 8.280 nan 0.000 0.469 258 T N -0.620 114.254 114.554 0.534 0.000 2.876 258 T HA 0.458 4.808 4.350 0.001 0.000 0.289 258 T C -1.002 173.757 174.700 0.099 0.000 1.014 258 T CA -0.867 61.401 62.100 0.280 0.000 0.986 258 T CB 1.177 70.106 68.868 0.102 0.000 1.021 258 T HN 0.758 nan 8.240 nan 0.000 0.458 259 c N 4.194 122.564 118.600 -0.383 0.000 2.319 259 c HA 0.576 5.147 4.570 0.001 0.000 0.335 259 c C -0.345 173.422 174.090 -0.539 0.000 1.274 259 c CA -0.381 55.510 56.329 -0.731 0.000 1.806 259 c CB -0.863 41.036 42.510 -1.019 0.000 2.329 259 c HN 0.992 nan 8.230 nan 0.000 0.524 260 H N 4.450 123.359 119.070 -0.268 0.000 2.505 260 H HA 0.503 5.059 4.556 0.001 0.000 0.338 260 H C -0.843 174.395 175.328 -0.151 0.000 1.057 260 H CA -0.336 55.623 56.048 -0.147 0.000 1.202 260 H CB 1.812 31.520 29.762 -0.090 0.000 1.466 260 H HN 0.504 nan 8.280 nan 0.000 0.499 261 V N 4.389 124.279 119.914 -0.040 0.000 2.407 261 V HA 0.198 4.318 4.120 0.001 0.000 0.291 261 V C -0.241 175.833 176.094 -0.033 0.000 1.018 261 V CA -0.762 61.495 62.300 -0.071 0.000 0.842 261 V CB 1.748 33.512 31.823 -0.098 0.000 0.996 261 V HN 0.727 nan 8.190 nan 0.000 0.426 262 Q N 4.035 123.813 119.800 -0.037 0.000 2.316 262 Q HA 0.626 4.966 4.340 0.001 0.000 0.264 262 Q C -0.919 175.085 176.000 0.007 0.000 0.987 262 Q CA -0.518 55.276 55.803 -0.016 0.000 0.852 262 Q CB 2.412 31.133 28.738 -0.029 0.000 1.287 262 Q HN 0.818 nan 8.270 nan 0.000 0.448 263 H N 0.992 120.004 119.070 -0.097 0.000 3.079 263 H HA 0.033 4.590 4.556 0.001 0.000 0.356 263 H C -0.167 175.132 175.328 -0.050 0.000 1.221 263 H CA -0.214 55.774 56.048 -0.100 0.000 1.185 263 H CB 2.054 31.738 29.762 -0.129 0.000 1.882 263 H HN 0.902 nan 8.280 nan 0.000 0.543 264 E N 2.259 122.122 120.200 -0.562 0.000 2.160 264 E HA -0.101 4.249 4.350 0.001 0.000 0.195 264 E C 1.443 177.996 176.600 -0.078 0.000 0.991 264 E CA 1.432 57.660 56.400 -0.286 0.000 0.810 264 E CB -0.277 29.221 29.700 -0.336 0.000 0.742 264 E HN 0.760 nan 8.360 nan 0.000 0.466 265 G N 0.506 109.360 108.800 0.089 0.000 2.679 265 G HA2 0.001 3.962 3.960 0.001 0.000 0.212 265 G HA3 0.001 3.962 3.960 0.001 0.000 0.212 265 G C 0.521 175.524 174.900 0.172 0.000 1.137 265 G CA -0.077 45.161 45.100 0.230 0.000 0.787 265 G HN 0.098 nan 8.290 nan 0.000 0.534 266 L N 0.963 122.270 121.223 0.140 0.000 2.276 266 L HA 0.288 4.629 4.340 0.001 0.000 0.286 266 L C -1.364 175.532 176.870 0.043 0.000 1.024 266 L CA -1.857 53.032 54.840 0.082 0.000 0.826 266 L CB 2.175 44.278 42.059 0.074 0.000 1.211 266 L HN -0.096 nan 8.230 nan 0.000 0.422 267 P HA -0.089 nan 4.420 nan 0.000 0.218 267 P C -0.273 177.036 177.300 0.015 0.000 1.148 267 P CA 1.331 64.444 63.100 0.021 0.000 0.822 267 P CB 0.261 31.974 31.700 0.021 0.000 0.784 268 K N -0.864 119.548 120.400 0.019 0.000 2.426 268 K HA 0.408 4.728 4.320 0.001 0.000 0.251 268 K C -2.754 173.858 176.600 0.021 0.000 0.941 268 K CA -2.353 53.945 56.287 0.017 0.000 0.808 268 K CB 1.739 34.249 32.500 0.017 0.000 1.265 268 K HN -0.179 nan 8.250 nan 0.000 0.432 269 P HA 0.086 nan 4.420 nan 0.000 0.269 269 P C -0.564 176.748 177.300 0.019 0.000 1.215 269 P CA -0.097 63.018 63.100 0.025 0.000 0.780 269 P CB 0.533 32.259 31.700 0.043 0.000 0.898 270 L N 1.248 122.469 121.223 -0.003 0.000 2.343 270 L HA 0.431 4.771 4.340 0.001 0.000 0.275 270 L C 0.621 177.436 176.870 -0.092 0.000 1.056 270 L CA -0.262 54.559 54.840 -0.031 0.000 0.804 270 L CB 1.105 43.144 42.059 -0.032 0.000 1.203 270 L HN 0.294 nan 8.230 nan 0.000 0.440 271 T N 3.228 117.704 114.554 -0.130 0.000 2.824 271 T HA 0.659 5.009 4.350 0.001 0.000 0.282 271 T C -0.518 174.075 174.700 -0.179 0.000 0.993 271 T CA -0.455 61.475 62.100 -0.284 0.000 0.967 271 T CB 1.554 70.268 68.868 -0.257 0.000 0.960 271 T HN 0.141 nan 8.240 nan 0.000 0.441 272 L N 2.678 123.782 121.223 -0.199 0.000 2.342 272 L HA 0.730 5.070 4.340 0.001 0.000 0.271 272 L C 0.108 176.979 176.870 0.001 0.000 1.008 272 L CA -0.659 54.139 54.840 -0.069 0.000 0.818 272 L CB 1.804 43.839 42.059 -0.039 0.000 1.296 272 L HN 0.428 nan 8.230 nan 0.000 0.427 273 R N 1.608 122.161 120.500 0.088 0.000 2.584 273 R HA 0.203 4.543 4.340 0.001 0.000 0.276 273 R C -1.594 174.844 176.300 0.230 0.000 1.046 273 R CA -0.638 55.573 56.100 0.185 0.000 0.906 273 R CB 1.662 32.035 30.300 0.121 0.000 1.215 273 R HN 0.759 nan 8.270 nan 0.000 0.449 274 W N 5.909 127.290 121.300 0.136 0.000 2.251 274 W HA 0.039 4.700 4.660 0.001 0.000 0.327 274 W C -0.202 176.343 176.519 0.043 0.000 1.361 274 W CA 0.389 57.787 57.345 0.087 0.000 1.234 274 W CB 0.681 30.197 29.460 0.092 0.000 1.212 274 W HN 0.744 nan 8.180 nan 0.000 0.557 275 E N 0.000 119.796 120.200 -0.674 0.000 2.725 275 E HA 0.000 4.350 4.350 0.001 0.000 0.291 275 E CA 0.000 56.128 56.400 -0.453 0.000 0.976 275 E CB 0.000 29.463 29.700 -0.395 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440