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 1e28_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRPP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRENLRI ALRYYNQSEA GSHTWQTMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQLRAYL EGLcVEWLRR HLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH 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 0.000 174.682 174.900 -0.363 0.000 0.946 1 G CA 0.000 44.985 45.100 -0.191 0.000 0.502 2 S N 0.798 116.287 115.700 -0.351 0.000 2.593 2 S HA 0.848 5.317 4.470 -0.000 0.000 0.297 2 S C -0.713 173.621 174.600 -0.443 0.000 1.112 2 S CA -0.604 57.384 58.200 -0.353 0.000 1.043 2 S CB 1.993 65.109 63.200 -0.140 0.000 1.054 2 S HN 0.621 nan 8.310 nan 0.000 0.516 3 H N 0.349 119.436 119.070 0.028 0.000 2.864 3 H HA 0.812 5.368 4.556 -0.001 0.000 0.354 3 H C -0.489 174.873 175.328 0.055 0.000 1.208 3 H CA -0.711 55.362 56.048 0.041 0.000 1.191 3 H CB 1.700 31.484 29.762 0.036 0.000 1.889 3 H HN 0.900 nan 8.280 nan 0.000 0.574 4 S N 0.376 116.209 115.700 0.222 0.000 2.543 4 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 4 S C -0.812 173.880 174.600 0.154 0.000 1.148 4 S CA -0.954 57.343 58.200 0.161 0.000 0.914 4 S CB 2.018 65.296 63.200 0.129 0.000 1.096 4 S HN 0.614 nan 8.310 nan 0.000 0.471 5 M N 2.769 122.456 119.600 0.144 0.000 2.300 5 M HA 0.809 5.289 4.480 -0.000 0.000 0.348 5 M C -0.744 175.611 176.300 0.092 0.000 1.151 5 M CA -0.192 55.188 55.300 0.133 0.000 1.046 5 M CB 1.394 34.090 32.600 0.160 0.000 1.647 5 M HN 0.898 nan 8.290 nan 0.000 0.451 6 R N 2.768 123.291 120.500 0.038 0.000 2.698 6 R HA 0.569 4.909 4.340 -0.000 0.000 0.275 6 R C -2.450 173.685 176.300 -0.276 0.000 1.001 6 R CA -0.407 55.638 56.100 -0.092 0.000 0.896 6 R CB 1.513 31.802 30.300 -0.018 0.000 1.218 6 R HN 0.735 nan 8.270 nan 0.000 0.462 7 Y N 2.408 122.446 120.300 -0.435 0.000 2.446 7 Y HA 0.581 5.131 4.550 -0.001 0.000 0.345 7 Y C -1.014 174.448 175.900 -0.730 0.000 0.984 7 Y CA -0.596 57.237 58.100 -0.446 0.000 1.058 7 Y CB 1.759 39.711 38.460 -0.847 0.000 1.220 7 Y HN 0.419 nan 8.280 nan 0.000 0.455 8 F N 3.004 123.049 119.950 0.158 0.000 2.518 8 F HA 0.496 5.024 4.527 0.000 0.000 0.323 8 F C -1.195 174.793 175.800 0.314 0.000 1.129 8 F CA -1.252 56.823 58.000 0.126 0.000 0.920 8 F CB 1.106 40.159 39.000 0.088 0.000 1.160 8 F HN 0.249 nan 8.300 nan 0.000 0.440 9 Y N 0.844 121.190 120.300 0.076 0.000 2.429 9 Y HA 0.703 5.252 4.550 -0.000 0.000 0.342 9 Y C 0.007 175.884 175.900 -0.039 0.000 1.004 9 Y CA -1.953 56.080 58.100 -0.112 0.000 1.075 9 Y CB 2.380 40.792 38.460 -0.081 0.000 1.214 9 Y HN 0.406 nan 8.280 nan 0.000 0.455 10 T N 2.170 116.721 114.554 -0.005 0.000 3.109 10 T HA 0.730 5.080 4.350 -0.000 0.000 0.311 10 T C -1.049 173.724 174.700 0.122 0.000 1.011 10 T CA -0.691 61.476 62.100 0.111 0.000 1.026 10 T CB 1.209 70.117 68.868 0.067 0.000 1.047 10 T HN 0.694 nan 8.240 nan 0.000 0.448 11 A N 4.036 127.040 122.820 0.307 0.000 2.330 11 A HA 0.895 5.215 4.320 -0.000 0.000 0.313 11 A C -0.730 177.028 177.584 0.290 0.000 1.124 11 A CA -0.795 51.457 52.037 0.359 0.000 0.774 11 A CB 0.734 20.071 19.000 0.561 0.000 1.198 11 A HN 0.767 nan 8.150 nan 0.000 0.465 12 M N 2.045 121.763 119.600 0.195 0.000 2.393 12 M HA 0.457 4.937 4.480 -0.000 0.000 0.316 12 M C 0.243 176.611 176.300 0.112 0.000 1.087 12 M CA -0.290 55.083 55.300 0.121 0.000 0.937 12 M CB 2.415 35.052 32.600 0.062 0.000 1.668 12 M HN 0.699 nan 8.290 nan 0.000 0.438 13 S N 2.325 118.073 115.700 0.079 0.000 2.541 13 S HA 0.787 5.257 4.470 -0.000 0.000 0.283 13 S C -0.497 174.109 174.600 0.010 0.000 1.196 13 S CA -1.027 57.214 58.200 0.067 0.000 1.062 13 S CB 0.838 64.089 63.200 0.084 0.000 1.009 13 S HN 0.813 nan 8.310 nan 0.000 0.502 14 R N 0.724 121.234 120.500 0.017 0.000 2.607 14 R HA 0.375 4.714 4.340 -0.000 0.000 0.278 14 R C -3.325 172.976 176.300 0.001 0.000 1.637 14 R CA -1.832 54.266 56.100 -0.004 0.000 1.325 14 R CB 0.151 30.453 30.300 0.003 0.000 1.211 14 R HN 0.325 nan 8.270 nan 0.000 0.565 15 P HA -0.059 nan 4.420 nan 0.000 0.250 15 P C 0.904 178.205 177.300 0.001 0.000 1.161 15 P CA 1.805 64.905 63.100 0.000 0.000 0.863 15 P CB 0.443 32.137 31.700 -0.010 0.000 0.827 16 G N 3.711 112.515 108.800 0.008 0.000 2.279 16 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.223 16 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.223 16 G C 0.880 175.783 174.900 0.006 0.000 1.015 16 G CA -0.479 44.625 45.100 0.006 0.000 0.621 16 G HN 0.507 nan 8.290 nan 0.000 0.506 17 R N 1.376 121.879 120.500 0.005 0.000 2.721 17 R HA 0.480 4.820 4.340 -0.000 0.000 0.296 17 R C 1.113 177.420 176.300 0.012 0.000 1.174 17 R CA 0.646 56.749 56.100 0.005 0.000 1.129 17 R CB -0.056 30.244 30.300 -0.000 0.000 1.316 17 R HN 1.483 nan 8.270 nan 0.000 0.571 18 G N 0.985 109.795 108.800 0.017 0.000 2.661 18 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.685 18 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.685 18 G C -0.758 174.163 174.900 0.035 0.000 1.298 18 G CA -1.043 44.071 45.100 0.023 0.000 0.855 18 G HN 0.128 nan 8.290 nan 0.000 0.560 19 E N 0.559 120.784 120.200 0.042 0.000 2.436 19 E HA 0.267 4.617 4.350 -0.000 0.000 0.262 19 E C -1.885 174.759 176.600 0.074 0.000 1.063 19 E CA -0.898 55.537 56.400 0.058 0.000 0.944 19 E CB 0.010 29.744 29.700 0.058 0.000 0.950 19 E HN 0.281 nan 8.360 nan 0.000 0.444 20 P HA 0.012 nan 4.420 nan 0.000 0.265 20 P C -0.130 177.257 177.300 0.145 0.000 1.193 20 P CA 0.282 63.457 63.100 0.126 0.000 0.765 20 P CB 0.438 32.239 31.700 0.168 0.000 0.823 21 R N 3.286 123.868 120.500 0.137 0.000 2.441 21 R HA 0.460 4.800 4.340 -0.000 0.000 0.284 21 R C -1.291 175.142 176.300 0.222 0.000 1.070 21 R CA -0.355 55.830 56.100 0.142 0.000 1.047 21 R CB 0.176 30.522 30.300 0.076 0.000 1.016 21 R HN 0.365 nan 8.270 nan 0.000 0.477 22 F N 6.079 126.052 119.950 0.039 0.000 2.507 22 F HA 0.505 5.032 4.527 -0.001 0.000 0.328 22 F C -1.392 174.403 175.800 -0.008 0.000 1.136 22 F CA -0.857 57.144 58.000 0.002 0.000 0.930 22 F CB 1.097 40.087 39.000 -0.017 0.000 1.166 22 F HN 0.348 nan 8.300 nan 0.000 0.436 23 I N 5.892 126.083 120.570 -0.632 0.000 2.436 23 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 23 I C -0.697 174.922 176.117 -0.830 0.000 1.010 23 I CA -0.997 59.969 61.300 -0.557 0.000 1.098 23 I CB 1.838 39.681 38.000 -0.261 0.000 1.266 23 I HN 0.751 nan 8.210 nan 0.000 0.434 24 A N 6.313 128.680 122.820 -0.755 0.000 2.343 24 A HA 0.885 5.205 4.320 -0.000 0.000 0.316 24 A C -0.678 176.758 177.584 -0.246 0.000 1.104 24 A CA -0.580 51.099 52.037 -0.597 0.000 0.768 24 A CB 1.611 20.006 19.000 -1.009 0.000 1.213 24 A HN 0.617 nan 8.150 nan 0.000 0.456 25 V N -0.166 119.779 119.914 0.052 0.000 2.789 25 V HA 0.969 5.089 4.120 -0.000 0.000 0.311 25 V C 0.080 176.318 176.094 0.241 0.000 1.073 25 V CA -0.131 62.205 62.300 0.061 0.000 0.921 25 V CB 1.414 33.267 31.823 0.050 0.000 1.009 25 V HN 1.411 nan 8.190 nan 0.000 0.426 26 G N 2.137 110.881 108.800 -0.093 0.000 2.452 26 G HA2 0.728 4.688 3.960 -0.000 0.000 0.324 26 G HA3 0.728 4.688 3.960 -0.000 0.000 0.324 26 G C -1.837 172.948 174.900 -0.191 0.000 1.214 26 G CA -0.606 44.302 45.100 -0.320 0.000 0.947 26 G HN 0.661 nan 8.290 nan 0.000 0.478 27 Y N -0.251 120.139 120.300 0.150 0.000 2.773 27 Y HA 0.705 5.255 4.550 -0.001 0.000 0.323 27 Y C -0.111 176.001 175.900 0.355 0.000 1.183 27 Y CA -0.996 57.319 58.100 0.359 0.000 1.144 27 Y CB 2.715 41.325 38.460 0.251 0.000 1.340 27 Y HN 0.373 nan 8.280 nan 0.000 0.531 28 V N 2.005 122.192 119.914 0.454 0.000 2.674 28 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 28 V C -0.774 175.491 176.094 0.285 0.000 1.051 28 V CA -1.021 61.416 62.300 0.228 0.000 0.912 28 V CB 0.701 32.556 31.823 0.053 0.000 1.044 28 V HN 0.949 nan 8.190 nan 0.000 0.464 29 D N 2.479 123.031 120.400 0.253 0.000 3.396 29 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 29 D C 0.310 176.780 176.300 0.284 0.000 1.347 29 D CA 1.383 55.519 54.000 0.226 0.000 1.106 29 D CB -0.082 40.868 40.800 0.250 0.000 0.619 29 D HN 0.625 nan 8.370 nan 0.000 0.728 30 D N 0.647 121.200 120.400 0.255 0.000 2.323 30 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 30 D C -0.043 176.633 176.300 0.626 0.000 1.129 30 D CA 0.736 54.937 54.000 0.334 0.000 0.865 30 D CB -0.072 40.790 40.800 0.103 0.000 0.913 30 D HN 0.075 nan 8.370 nan 0.000 0.517 31 T N 0.510 115.438 114.554 0.625 0.000 2.823 31 T HA 0.238 4.588 4.350 -0.000 0.000 0.279 31 T C -0.005 174.846 174.700 0.253 0.000 0.998 31 T CA -0.646 61.739 62.100 0.474 0.000 0.994 31 T CB 2.684 71.811 68.868 0.431 0.000 0.960 31 T HN -0.067 nan 8.240 nan 0.000 0.448 32 Q N 1.807 121.535 119.800 -0.120 0.000 2.230 32 Q HA 0.478 4.818 4.340 -0.000 0.000 0.248 32 Q C -0.516 175.418 176.000 -0.110 0.000 0.915 32 Q CA -0.579 54.878 55.803 -0.578 0.000 0.900 32 Q CB 0.528 28.807 28.738 -0.764 0.000 1.229 32 Q HN 0.819 nan 8.270 nan 0.000 0.439 33 F N 1.459 121.217 119.950 -0.319 0.000 2.925 33 F HA 0.333 4.859 4.527 -0.001 0.000 0.355 33 F C -0.927 174.758 175.800 -0.193 0.000 1.073 33 F CA -0.421 57.388 58.000 -0.319 0.000 1.127 33 F CB 0.264 38.982 39.000 -0.471 0.000 1.123 33 F HN 0.195 nan 8.300 nan 0.000 0.551 34 V N -0.541 118.928 119.914 -0.742 0.000 3.188 34 V HA 0.776 4.896 4.120 -0.000 0.000 0.305 34 V C -1.063 174.863 176.094 -0.281 0.000 1.232 34 V CA -1.037 61.006 62.300 -0.427 0.000 1.043 34 V CB 1.983 33.534 31.823 -0.454 0.000 1.068 34 V HN 0.572 nan 8.190 nan 0.000 0.439 35 R N 1.589 122.000 120.500 -0.148 0.000 2.629 35 R HA 0.681 5.021 4.340 -0.000 0.000 0.266 35 R C -2.846 173.378 176.300 -0.127 0.000 1.051 35 R CA -0.439 55.565 56.100 -0.161 0.000 0.895 35 R CB 2.537 32.746 30.300 -0.152 0.000 1.246 35 R HN 1.038 nan 8.270 nan 0.000 0.459 36 F N 2.728 122.440 119.950 -0.397 0.000 2.605 36 F HA 0.388 4.915 4.527 0.000 0.000 0.320 36 F C -1.811 173.787 175.800 -0.338 0.000 1.159 36 F CA -0.646 57.112 58.000 -0.403 0.000 0.999 36 F CB 1.941 40.498 39.000 -0.739 0.000 1.258 36 F HN 0.551 nan 8.300 nan 0.000 0.464 37 D N 3.059 123.051 120.400 -0.680 0.000 2.476 37 D HA 0.162 4.802 4.640 -0.000 0.000 0.251 37 D C 0.628 176.677 176.300 -0.417 0.000 1.291 37 D CA 0.152 53.918 54.000 -0.390 0.000 0.939 37 D CB 1.963 42.606 40.800 -0.263 0.000 1.221 37 D HN 0.536 nan 8.370 nan 0.000 0.567 38 S N 2.332 117.966 115.700 -0.110 0.000 2.528 38 S HA -0.174 4.295 4.470 -0.000 0.000 0.244 38 S C 0.821 175.395 174.600 -0.042 0.000 0.982 38 S CA 0.852 59.061 58.200 0.015 0.000 0.953 38 S CB 0.070 63.413 63.200 0.237 0.000 0.754 38 S HN 0.315 nan 8.310 nan 0.000 0.529 39 D N 1.265 121.618 120.400 -0.077 0.000 2.368 39 D HA 0.523 5.162 4.640 -0.000 0.000 0.218 39 D C 0.345 176.591 176.300 -0.091 0.000 1.112 39 D CA 0.215 54.179 54.000 -0.061 0.000 0.834 39 D CB 0.719 41.493 40.800 -0.042 0.000 0.953 39 D HN 0.585 nan 8.370 nan 0.000 0.505 40 A N 0.273 123.009 122.820 -0.141 0.000 2.295 40 A HA 0.733 5.052 4.320 -0.000 0.000 0.318 40 A C 0.181 177.699 177.584 -0.111 0.000 1.134 40 A CA -0.611 51.342 52.037 -0.139 0.000 0.827 40 A CB 0.817 19.699 19.000 -0.198 0.000 1.136 40 A HN 0.150 nan 8.150 nan 0.000 0.493 41 A N 1.412 124.180 122.820 -0.087 0.000 2.438 41 A HA 0.510 4.830 4.320 -0.000 0.000 0.280 41 A C 0.758 178.299 177.584 -0.073 0.000 1.160 41 A CA 0.838 52.836 52.037 -0.065 0.000 0.821 41 A CB -0.943 18.026 19.000 -0.053 0.000 1.101 41 A HN 2.415 nan 8.150 nan 0.000 0.515 42 S N 2.046 117.707 115.700 -0.065 0.000 3.823 42 S HA -0.074 4.396 4.470 -0.000 0.000 0.560 42 S C -2.490 172.049 174.600 -0.100 0.000 0.724 42 S CA -0.174 57.991 58.200 -0.059 0.000 1.394 42 S CB -1.152 62.021 63.200 -0.046 0.000 0.856 42 S HN 0.672 nan 8.310 nan 0.000 0.768 43 P HA 0.597 nan 4.420 nan 0.000 0.275 43 P C -0.119 177.076 177.300 -0.175 0.000 1.227 43 P CA -0.228 62.690 63.100 -0.304 0.000 0.781 43 P CB 0.616 32.072 31.700 -0.406 0.000 0.906 44 R N -0.609 119.758 120.500 -0.222 0.000 2.728 44 R HA 0.575 4.915 4.340 -0.000 0.000 0.274 44 R C -1.015 175.397 176.300 0.187 0.000 1.032 44 R CA -1.065 55.104 56.100 0.115 0.000 0.866 44 R CB 0.126 30.472 30.300 0.078 0.000 1.263 44 R HN 0.345 nan 8.270 nan 0.000 0.475 45 T N -0.594 114.227 114.554 0.445 0.000 2.814 45 T HA 0.262 4.612 4.350 -0.000 0.000 0.297 45 T C -0.400 174.493 174.700 0.321 0.000 0.956 45 T CA -0.380 61.994 62.100 0.457 0.000 1.123 45 T CB 0.551 69.792 68.868 0.622 0.000 0.902 45 T HN 0.565 nan 8.240 nan 0.000 0.528 46 E N 5.164 125.460 120.200 0.161 0.000 2.195 46 E HA 0.429 4.779 4.350 -0.000 0.000 0.271 46 E C -2.450 174.200 176.600 0.082 0.000 0.923 46 E CA -2.576 53.847 56.400 0.039 0.000 0.790 46 E CB 1.860 31.521 29.700 -0.066 0.000 1.155 46 E HN 0.573 nan 8.360 nan 0.000 0.402 47 P HA 0.141 nan 4.420 nan 0.000 0.274 47 P C -0.245 177.023 177.300 -0.053 0.000 1.231 47 P CA -0.346 62.798 63.100 0.073 0.000 0.790 47 P CB 1.160 32.889 31.700 0.048 0.000 0.951 48 R N 0.350 120.795 120.500 -0.092 0.000 2.531 48 R HA 0.332 4.671 4.340 -0.000 0.000 0.316 48 R C -1.893 174.330 176.300 -0.128 0.000 0.955 48 R CA -0.492 55.535 56.100 -0.121 0.000 1.120 48 R CB -0.029 30.179 30.300 -0.154 0.000 1.361 48 R HN 0.571 nan 8.270 nan 0.000 0.534 49 P HA 0.435 nan 4.420 nan 0.000 0.324 49 P C -2.742 174.374 177.300 -0.307 0.000 1.409 49 P CA -1.711 61.227 63.100 -0.270 0.000 1.240 49 P CB 3.436 34.818 31.700 -0.530 0.000 1.872 50 P HA -0.094 nan 4.420 nan 0.000 0.214 50 P C 1.612 178.905 177.300 -0.013 0.000 1.162 50 P CA 1.425 64.505 63.100 -0.033 0.000 0.879 50 P CB -0.418 31.326 31.700 0.073 0.000 0.786 51 W N 0.051 121.390 121.300 0.066 0.000 2.313 51 W HA -0.180 4.479 4.660 -0.001 0.000 0.293 51 W C 1.539 178.127 176.519 0.114 0.000 1.216 51 W CA 0.360 57.747 57.345 0.070 0.000 1.223 51 W CB -1.885 27.598 29.460 0.038 0.000 1.138 51 W HN -0.068 nan 8.180 nan 0.000 0.535 52 I N 2.216 122.566 120.570 -0.365 0.000 2.361 52 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 52 I C 2.357 178.587 176.117 0.188 0.000 1.133 52 I CA 1.533 62.736 61.300 -0.161 0.000 1.413 52 I CB -0.594 37.216 38.000 -0.316 0.000 1.073 52 I HN -0.010 nan 8.210 nan 0.000 0.424 53 E N 0.112 120.425 120.200 0.187 0.000 2.219 53 E HA -0.323 4.027 4.350 -0.000 0.000 0.198 53 E C 1.919 178.691 176.600 0.288 0.000 0.998 53 E CA 1.399 57.955 56.400 0.261 0.000 0.818 53 E CB -0.272 29.476 29.700 0.079 0.000 0.741 53 E HN 0.756 nan 8.360 nan 0.000 0.477 54 Q N 0.946 120.882 119.800 0.226 0.000 2.437 54 Q HA -0.045 4.295 4.340 -0.000 0.000 0.210 54 Q C 0.204 176.332 176.000 0.215 0.000 0.972 54 Q CA 0.523 56.442 55.803 0.194 0.000 0.903 54 Q CB 0.036 28.869 28.738 0.159 0.000 0.967 54 Q HN 0.040 nan 8.270 nan 0.000 0.486 55 E N 1.616 121.960 120.200 0.240 0.000 2.404 55 E HA 0.185 4.534 4.350 -0.000 0.000 0.261 55 E C 0.310 177.138 176.600 0.380 0.000 1.074 55 E CA 0.529 57.009 56.400 0.134 0.000 0.917 55 E CB 0.576 30.026 29.700 -0.418 0.000 0.965 55 E HN 0.360 nan 8.360 nan 0.000 0.433 56 G N 1.883 110.853 108.800 0.283 0.000 2.563 56 G HA2 0.198 4.158 3.960 -0.000 0.000 0.283 56 G HA3 0.198 4.158 3.960 -0.000 0.000 0.283 56 G C -1.426 173.764 174.900 0.483 0.000 1.309 56 G CA -0.836 44.467 45.100 0.337 0.000 1.022 56 G HN 0.296 nan 8.290 nan 0.000 0.501 57 P HA -0.205 nan 4.420 nan 0.000 0.213 57 P C 1.183 178.692 177.300 0.348 0.000 1.176 57 P CA 1.814 65.138 63.100 0.374 0.000 0.919 57 P CB 0.063 31.893 31.700 0.216 0.000 0.791 58 E N -0.775 119.566 120.200 0.236 0.000 2.119 58 E HA -0.296 4.053 4.350 -0.000 0.000 0.221 58 E C 2.254 178.949 176.600 0.157 0.000 1.062 58 E CA 1.969 58.475 56.400 0.176 0.000 0.894 58 E CB -1.309 28.486 29.700 0.158 0.000 0.785 58 E HN 0.273 nan 8.360 nan 0.000 0.472 59 Y N 0.129 120.439 120.300 0.017 0.000 2.062 59 Y HA -0.328 4.222 4.550 -0.001 0.000 0.276 59 Y C 1.969 177.736 175.900 -0.222 0.000 1.189 59 Y CA 2.264 60.258 58.100 -0.177 0.000 1.130 59 Y CB -0.614 37.620 38.460 -0.378 0.000 0.959 59 Y HN 0.150 nan 8.280 nan 0.000 0.499 60 W N 0.611 122.077 121.300 0.275 0.000 2.363 60 W HA -0.142 4.519 4.660 0.001 0.000 0.296 60 W C 2.192 178.741 176.519 0.051 0.000 1.212 60 W CA 1.036 58.484 57.345 0.171 0.000 1.260 60 W CB -0.568 29.020 29.460 0.214 0.000 1.131 60 W HN 0.091 nan 8.180 nan 0.000 0.530 61 D N -0.070 120.472 120.400 0.237 0.000 2.088 61 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 61 D C 2.196 178.508 176.300 0.021 0.000 0.983 61 D CA 1.138 55.219 54.000 0.135 0.000 0.846 61 D CB -0.792 40.078 40.800 0.116 0.000 0.992 61 D HN -0.177 nan 8.370 nan 0.000 0.448 62 R N 0.826 121.300 120.500 -0.043 0.000 2.159 62 R HA -0.198 4.142 4.340 -0.000 0.000 0.252 62 R C 1.774 177.936 176.300 -0.230 0.000 1.144 62 R CA 1.402 57.429 56.100 -0.123 0.000 0.961 62 R CB -0.606 29.615 30.300 -0.132 0.000 0.877 62 R HN 0.289 nan 8.270 nan 0.000 0.444 63 N N -0.628 117.873 118.700 -0.333 0.000 2.058 63 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 63 N C 1.658 177.002 175.510 -0.277 0.000 1.037 63 N CA 2.047 54.820 53.050 -0.461 0.000 0.848 63 N CB -0.389 37.796 38.487 -0.503 0.000 1.021 63 N HN 0.257 nan 8.380 nan 0.000 0.422 64 T N 1.330 115.915 114.554 0.052 0.000 2.737 64 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 64 T C 1.908 176.645 174.700 0.062 0.000 1.040 64 T CA 1.424 63.662 62.100 0.230 0.000 1.142 64 T CB -0.226 68.817 68.868 0.292 0.000 0.861 64 T HN 0.237 nan 8.240 nan 0.000 0.456 65 Q N 0.955 120.739 119.800 -0.027 0.000 2.020 65 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 65 Q C 2.123 178.033 176.000 -0.149 0.000 0.982 65 Q CA 1.556 57.324 55.803 -0.059 0.000 0.838 65 Q CB -0.726 27.977 28.738 -0.058 0.000 0.899 65 Q HN 0.586 nan 8.270 nan 0.000 0.423 66 I N -0.240 120.169 120.570 -0.268 0.000 2.194 66 I HA -0.272 3.897 4.170 -0.000 0.000 0.246 66 I C 1.671 177.569 176.117 -0.366 0.000 1.093 66 I CA 1.086 62.172 61.300 -0.357 0.000 1.355 66 I CB -0.338 37.338 38.000 -0.540 0.000 1.046 66 I HN 0.169 nan 8.210 nan 0.000 0.413 67 F N 1.133 120.854 119.950 -0.382 0.000 2.234 67 F HA -0.133 4.394 4.527 0.001 0.000 0.299 67 F C 2.407 177.810 175.800 -0.662 0.000 1.087 67 F CA 1.165 58.760 58.000 -0.674 0.000 1.340 67 F CB -0.678 37.576 39.000 -1.244 0.000 1.031 67 F HN -0.053 nan 8.300 nan 0.000 0.500 68 K N -0.592 119.685 120.400 -0.205 0.000 2.103 68 K HA -0.081 4.238 4.320 -0.000 0.000 0.204 68 K C 1.994 178.524 176.600 -0.115 0.000 1.052 68 K CA 1.655 57.903 56.287 -0.064 0.000 0.945 68 K CB -0.382 32.146 32.500 0.047 0.000 0.722 68 K HN 0.161 nan 8.250 nan 0.000 0.443 69 T N 1.112 115.585 114.554 -0.136 0.000 2.701 69 T HA -0.123 4.226 4.350 -0.000 0.000 0.263 69 T C 1.454 176.048 174.700 -0.177 0.000 1.040 69 T CA 1.387 63.412 62.100 -0.124 0.000 1.147 69 T CB -0.444 68.356 68.868 -0.114 0.000 0.865 69 T HN 0.322 nan 8.240 nan 0.000 0.426 70 N N 0.364 118.918 118.700 -0.244 0.000 2.322 70 N HA -0.124 4.615 4.740 -0.000 0.000 0.189 70 N C 1.594 176.706 175.510 -0.664 0.000 1.012 70 N CA 1.224 54.075 53.050 -0.331 0.000 0.880 70 N CB -0.084 38.181 38.487 -0.370 0.000 0.967 70 N HN 0.355 nan 8.380 nan 0.000 0.439 71 T N 0.363 114.532 114.554 -0.642 0.000 2.851 71 T HA -0.052 4.298 4.350 -0.000 0.000 0.262 71 T C 1.776 176.359 174.700 -0.196 0.000 1.043 71 T CA 0.746 62.522 62.100 -0.539 0.000 1.140 71 T CB 0.013 68.772 68.868 -0.181 0.000 0.872 71 T HN 0.169 nan 8.240 nan 0.000 0.446 72 Q N 0.823 120.548 119.800 -0.125 0.000 2.123 72 Q HA -0.005 4.334 4.340 -0.000 0.000 0.199 72 Q C 2.592 178.570 176.000 -0.037 0.000 0.966 72 Q CA 1.165 56.938 55.803 -0.050 0.000 0.845 72 Q CB -0.987 27.727 28.738 -0.039 0.000 0.907 72 Q HN 0.492 nan 8.270 nan 0.000 0.439 73 T N 0.663 115.188 114.554 -0.050 0.000 2.607 73 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 73 T C 1.581 176.247 174.700 -0.058 0.000 1.049 73 T CA 1.560 63.637 62.100 -0.040 0.000 1.162 73 T CB -0.510 68.361 68.868 0.006 0.000 0.863 73 T HN 0.255 nan 8.240 nan 0.000 0.424 74 Y N 1.288 121.515 120.300 -0.122 0.000 2.497 74 Y HA 0.039 4.589 4.550 -0.001 0.000 0.292 74 Y C 2.561 178.494 175.900 0.055 0.000 1.137 74 Y CA 0.419 58.498 58.100 -0.036 0.000 1.285 74 Y CB -0.299 38.182 38.460 0.036 0.000 0.991 74 Y HN 0.097 nan 8.280 nan 0.000 0.556 75 R N -0.350 120.232 120.500 0.137 0.000 2.119 75 R HA -0.106 4.233 4.340 -0.000 0.000 0.222 75 R C 1.775 178.124 176.300 0.081 0.000 1.088 75 R CA 1.159 57.336 56.100 0.128 0.000 0.984 75 R CB -0.036 30.316 30.300 0.087 0.000 0.884 75 R HN 0.278 nan 8.270 nan 0.000 0.447 76 E N 0.135 120.346 120.200 0.017 0.000 2.208 76 E HA -0.106 4.243 4.350 -0.000 0.000 0.193 76 E C 1.405 177.980 176.600 -0.041 0.000 0.988 76 E CA 0.852 57.240 56.400 -0.019 0.000 0.828 76 E CB 0.066 29.734 29.700 -0.053 0.000 0.763 76 E HN 0.228 nan 8.360 nan 0.000 0.478 77 N N -0.013 118.653 118.700 -0.057 0.000 2.142 77 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 77 N C 1.561 177.233 175.510 0.270 0.000 1.023 77 N CA 0.774 53.780 53.050 -0.073 0.000 0.852 77 N CB -0.143 38.087 38.487 -0.427 0.000 0.998 77 N HN 0.115 nan 8.380 nan 0.000 0.424 78 L N 0.494 121.941 121.223 0.374 0.000 2.046 78 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 78 L C 2.424 179.414 176.870 0.199 0.000 1.077 78 L CA 1.129 56.207 54.840 0.397 0.000 0.747 78 L CB -0.199 42.069 42.059 0.348 0.000 0.896 78 L HN 0.163 nan 8.230 nan 0.000 0.432 79 R N 0.026 120.594 120.500 0.114 0.000 2.070 79 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 79 R C 2.291 178.576 176.300 -0.024 0.000 1.138 79 R CA 1.658 57.787 56.100 0.048 0.000 0.936 79 R CB -0.558 29.758 30.300 0.027 0.000 0.839 79 R HN 0.270 nan 8.270 nan 0.000 0.429 80 I N 0.913 121.420 120.570 -0.104 0.000 2.087 80 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 80 I C 2.595 178.474 176.117 -0.397 0.000 1.054 80 I CA 1.533 62.663 61.300 -0.283 0.000 1.311 80 I CB -0.645 37.092 38.000 -0.439 0.000 1.024 80 I HN 0.251 nan 8.210 nan 0.000 0.402 81 A N 0.625 123.238 122.820 -0.344 0.000 2.104 81 A HA -0.225 4.094 4.320 -0.000 0.000 0.223 81 A C 2.282 179.791 177.584 -0.126 0.000 1.164 81 A CA 1.692 53.527 52.037 -0.336 0.000 0.659 81 A CB -0.934 17.863 19.000 -0.338 0.000 0.808 81 A HN 0.485 nan 8.150 nan 0.000 0.465 82 L N -1.621 119.574 121.223 -0.045 0.000 2.109 82 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 82 L C 2.801 179.698 176.870 0.045 0.000 1.086 82 L CA 1.296 56.155 54.840 0.032 0.000 0.760 82 L CB -0.429 41.664 42.059 0.057 0.000 0.910 82 L HN 0.394 nan 8.230 nan 0.000 0.437 83 R N -1.253 119.261 120.500 0.024 0.000 2.148 83 R HA -0.115 4.225 4.340 -0.000 0.000 0.223 83 R C 2.127 178.501 176.300 0.123 0.000 1.088 83 R CA 0.888 57.031 56.100 0.072 0.000 0.985 83 R CB -0.236 30.115 30.300 0.085 0.000 0.880 83 R HN 0.258 nan 8.270 nan 0.000 0.451 84 Y N -0.850 119.325 120.300 -0.207 0.000 2.373 84 Y HA -0.107 4.443 4.550 -0.001 0.000 0.293 84 Y C 1.051 176.571 175.900 -0.633 0.000 1.129 84 Y CA 0.433 58.274 58.100 -0.432 0.000 1.226 84 Y CB -0.078 38.049 38.460 -0.554 0.000 1.000 84 Y HN 0.035 nan 8.280 nan 0.000 0.549 85 Y N -0.629 119.709 120.300 0.063 0.000 2.500 85 Y HA 0.210 4.760 4.550 -0.000 0.000 0.246 85 Y C 0.089 175.996 175.900 0.012 0.000 1.146 85 Y CA -0.887 57.221 58.100 0.014 0.000 1.230 85 Y CB -0.172 38.270 38.460 -0.029 0.000 1.214 85 Y HN -0.016 nan 8.280 nan 0.000 0.526 86 N N 1.513 120.279 118.700 0.110 0.000 2.727 86 N HA -0.210 4.529 4.740 -0.000 0.000 0.251 86 N C -0.811 174.756 175.510 0.096 0.000 1.040 86 N CA 0.731 53.830 53.050 0.081 0.000 0.712 86 N CB -1.489 37.035 38.487 0.063 0.000 0.912 86 N HN 0.547 nan 8.380 nan 0.000 0.545 87 Q N -0.279 119.582 119.800 0.101 0.000 2.257 87 Q HA 0.562 4.902 4.340 -0.000 0.000 0.262 87 Q C 0.447 176.510 176.000 0.106 0.000 0.997 87 Q CA -0.779 55.086 55.803 0.103 0.000 0.873 87 Q CB 1.691 30.467 28.738 0.063 0.000 1.312 87 Q HN 0.390 nan 8.270 nan 0.000 0.450 88 S N 0.172 115.944 115.700 0.121 0.000 2.632 88 S HA 0.114 4.584 4.470 -0.000 0.000 0.267 88 S C 0.447 175.116 174.600 0.115 0.000 1.276 88 S CA -0.455 57.804 58.200 0.099 0.000 0.998 88 S CB 0.888 64.134 63.200 0.077 0.000 0.953 88 S HN 0.660 nan 8.310 nan 0.000 0.547 89 E N 0.844 121.094 120.200 0.082 0.000 2.511 89 E HA 0.073 4.423 4.350 -0.000 0.000 0.196 89 E C 1.653 178.289 176.600 0.060 0.000 1.066 89 E CA 0.559 57.005 56.400 0.078 0.000 0.871 89 E CB -0.159 29.575 29.700 0.057 0.000 0.863 89 E HN 0.763 nan 8.360 nan 0.000 0.520 90 A N 1.143 123.993 122.820 0.050 0.000 2.178 90 A HA 0.192 4.512 4.320 -0.000 0.000 0.211 90 A C 1.277 178.856 177.584 -0.009 0.000 1.157 90 A CA 0.507 52.557 52.037 0.022 0.000 0.780 90 A CB 0.128 19.140 19.000 0.020 0.000 0.828 90 A HN 0.217 nan 8.150 nan 0.000 0.476 91 G N -1.000 107.793 108.800 -0.012 0.000 2.522 91 G HA2 0.440 4.400 3.960 -0.000 0.000 0.304 91 G HA3 0.440 4.400 3.960 -0.000 0.000 0.304 91 G C -0.334 174.381 174.900 -0.309 0.000 1.210 91 G CA 0.168 45.179 45.100 -0.148 0.000 0.960 91 G HN 0.259 nan 8.290 nan 0.000 0.497 92 S N -0.555 114.845 115.700 -0.500 0.000 2.449 92 S HA 0.573 5.043 4.470 -0.000 0.000 0.310 92 S C -0.982 173.178 174.600 -0.733 0.000 1.096 92 S CA -0.808 57.131 58.200 -0.435 0.000 1.095 92 S CB 0.371 63.438 63.200 -0.222 0.000 1.007 92 S HN 0.551 nan 8.310 nan 0.000 0.474 93 H N 2.348 121.353 119.070 -0.107 0.000 2.679 93 H HA 0.371 4.927 4.556 -0.000 0.000 0.360 93 H C -0.125 175.065 175.328 -0.230 0.000 1.105 93 H CA -0.541 55.346 56.048 -0.268 0.000 1.196 93 H CB 1.628 31.165 29.762 -0.375 0.000 1.636 93 H HN 0.719 nan 8.280 nan 0.000 0.531 94 T N -0.471 113.971 114.554 -0.186 0.000 2.875 94 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 94 T C -0.229 174.445 174.700 -0.043 0.000 0.995 94 T CA -0.740 61.334 62.100 -0.044 0.000 1.060 94 T CB 1.400 70.260 68.868 -0.013 0.000 0.967 94 T HN 0.510 nan 8.240 nan 0.000 0.476 95 W N 1.359 122.776 121.300 0.195 0.000 2.656 95 W HA 0.475 5.136 4.660 0.001 0.000 0.327 95 W C -0.315 176.409 176.519 0.342 0.000 1.041 95 W CA -0.811 56.734 57.345 0.333 0.000 1.229 95 W CB 2.054 31.803 29.460 0.481 0.000 1.397 95 W HN 0.625 nan 8.180 nan 0.000 0.479 96 Q N 2.743 123.012 119.800 0.782 0.000 2.323 96 Q HA 0.531 4.870 4.340 -0.000 0.000 0.271 96 Q C -0.836 175.413 176.000 0.415 0.000 1.048 96 Q CA -0.664 55.437 55.803 0.497 0.000 0.792 96 Q CB 2.899 31.846 28.738 0.350 0.000 1.280 96 Q HN 0.218 nan 8.270 nan 0.000 0.441 97 T N 2.456 117.167 114.554 0.261 0.000 2.909 97 T HA 0.647 4.997 4.350 -0.000 0.000 0.299 97 T C -1.128 173.513 174.700 -0.099 0.000 1.073 97 T CA -0.593 61.499 62.100 -0.014 0.000 0.999 97 T CB 1.444 70.240 68.868 -0.120 0.000 1.098 97 T HN 0.503 nan 8.240 nan 0.000 0.477 98 M N 3.787 123.281 119.600 -0.177 0.000 2.446 98 M HA 0.684 5.164 4.480 -0.000 0.000 0.294 98 M C -2.179 174.054 176.300 -0.112 0.000 1.158 98 M CA -0.821 54.297 55.300 -0.305 0.000 0.899 98 M CB 2.134 34.548 32.600 -0.311 0.000 1.687 98 M HN 0.886 nan 8.290 nan 0.000 0.455 99 Y N 1.560 121.709 120.300 -0.252 0.000 2.474 99 Y HA 0.818 5.368 4.550 0.000 0.000 0.326 99 Y C -1.004 174.933 175.900 0.061 0.000 1.160 99 Y CA -0.328 57.739 58.100 -0.055 0.000 1.056 99 Y CB 0.745 39.170 38.460 -0.057 0.000 1.330 99 Y HN 0.858 nan 8.280 nan 0.000 0.447 100 G N 0.239 109.221 108.800 0.304 0.000 2.561 100 G HA2 0.559 4.519 3.960 -0.000 0.000 0.310 100 G HA3 0.559 4.519 3.960 -0.000 0.000 0.310 100 G C -1.755 173.318 174.900 0.288 0.000 1.292 100 G CA -0.516 44.741 45.100 0.261 0.000 0.811 100 G HN 1.628 nan 8.290 nan 0.000 0.482 101 c N 0.015 118.749 118.600 0.223 0.000 2.516 101 c HA 0.734 5.304 4.570 -0.000 0.000 0.338 101 c C -1.209 172.975 174.090 0.157 0.000 1.132 101 c CA -1.430 55.001 56.329 0.168 0.000 1.310 101 c CB 0.986 43.553 42.510 0.095 0.000 1.898 101 c HN 0.602 nan 8.230 nan 0.000 0.452 102 D N 2.301 122.795 120.400 0.157 0.000 2.256 102 D HA 0.558 5.198 4.640 -0.000 0.000 0.250 102 D C -0.009 176.338 176.300 0.078 0.000 1.093 102 D CA 0.077 54.154 54.000 0.129 0.000 0.882 102 D CB 2.222 43.107 40.800 0.142 0.000 1.185 102 D HN 0.517 nan 8.370 nan 0.000 0.437 103 V N 0.745 120.705 119.914 0.076 0.000 2.919 103 V HA 0.696 4.815 4.120 -0.000 0.000 0.316 103 V C 0.792 176.895 176.094 0.016 0.000 1.077 103 V CA -0.784 61.546 62.300 0.049 0.000 0.977 103 V CB 2.167 34.033 31.823 0.072 0.000 1.039 103 V HN 0.627 nan 8.190 nan 0.000 0.441 104 G N 1.339 110.137 108.800 -0.003 0.000 2.434 104 G HA2 0.562 4.522 3.960 -0.000 0.000 0.330 104 G HA3 0.562 4.522 3.960 -0.000 0.000 0.330 104 G C -2.467 172.405 174.900 -0.047 0.000 1.155 104 G CA -1.572 43.509 45.100 -0.031 0.000 0.917 104 G HN 0.558 nan 8.290 nan 0.000 0.493 105 P HA 0.054 nan 4.420 nan 0.000 0.238 105 P C -0.529 176.748 177.300 -0.038 0.000 1.679 105 P CA 0.625 63.679 63.100 -0.078 0.000 1.080 105 P CB 0.088 31.735 31.700 -0.089 0.000 1.961 106 D N 0.182 120.569 120.400 -0.021 0.000 1.729 106 D HA -0.053 4.587 4.640 -0.000 0.000 0.797 106 D C 1.055 177.352 176.300 -0.006 0.000 0.500 106 D CA 0.711 54.703 54.000 -0.013 0.000 1.326 106 D CB -0.545 40.245 40.800 -0.017 0.000 1.139 106 D HN 0.323 nan 8.370 nan 0.000 0.378 107 G N 1.150 109.950 108.800 0.000 0.000 2.541 107 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.201 107 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.201 107 G C 0.270 175.170 174.900 0.000 0.000 1.026 107 G CA -0.046 45.057 45.100 0.004 0.000 0.687 107 G HN 0.376 nan 8.290 nan 0.000 0.492 108 R N 0.351 120.848 120.500 -0.006 0.000 2.615 108 R HA 0.507 4.846 4.340 -0.000 0.000 0.270 108 R C 0.190 176.488 176.300 -0.004 0.000 1.081 108 R CA -0.601 55.494 56.100 -0.008 0.000 1.154 108 R CB 0.979 31.272 30.300 -0.013 0.000 1.063 108 R HN 0.388 nan 8.270 nan 0.000 0.519 109 L N 2.667 123.887 121.223 -0.006 0.000 2.562 109 L HA -0.070 4.270 4.340 -0.000 0.000 0.271 109 L C 0.755 177.619 176.870 -0.009 0.000 1.167 109 L CA 0.443 55.281 54.840 -0.004 0.000 0.917 109 L CB 0.276 42.328 42.059 -0.012 0.000 1.187 109 L HN 0.614 nan 8.230 nan 0.000 0.482 110 L N 5.372 126.594 121.223 -0.002 0.000 2.168 110 L HA 0.312 4.652 4.340 -0.000 0.000 0.203 110 L C 0.780 177.635 176.870 -0.024 0.000 1.078 110 L CA 1.223 56.058 54.840 -0.008 0.000 0.780 110 L CB -0.283 41.778 42.059 0.003 0.000 0.939 110 L HN 0.953 nan 8.230 nan 0.000 0.451 111 R N -2.150 118.331 120.500 -0.032 0.000 2.739 111 R HA 0.547 4.887 4.340 -0.000 0.000 0.266 111 R C -0.834 175.374 176.300 -0.154 0.000 1.044 111 R CA -0.295 55.744 56.100 -0.102 0.000 0.885 111 R CB -0.056 30.166 30.300 -0.130 0.000 1.260 111 R HN -0.003 nan 8.270 nan 0.000 0.477 112 G N 0.737 109.395 108.800 -0.236 0.000 2.509 112 G HA2 0.686 4.646 3.960 -0.000 0.000 0.328 112 G HA3 0.686 4.646 3.960 -0.000 0.000 0.328 112 G C -1.146 173.486 174.900 -0.445 0.000 1.194 112 G CA -0.526 44.456 45.100 -0.196 0.000 0.967 112 G HN 0.564 nan 8.290 nan 0.000 0.488 113 H N -0.592 118.518 119.070 0.067 0.000 2.961 113 H HA 0.481 5.037 4.556 0.000 0.000 0.371 113 H C -1.101 174.295 175.328 0.114 0.000 1.190 113 H CA -0.639 55.452 56.048 0.072 0.000 1.138 113 H CB 2.512 32.307 29.762 0.055 0.000 1.816 113 H HN 0.668 nan 8.280 nan 0.000 0.551 114 N N 1.695 120.548 118.700 0.256 0.000 4.389 114 N HA 0.040 4.779 4.740 -0.000 0.000 0.182 114 N C -1.779 173.919 175.510 0.312 0.000 1.101 114 N CA -0.116 53.080 53.050 0.243 0.000 1.036 114 N CB 1.378 40.003 38.487 0.229 0.000 1.596 114 N HN 0.541 nan 8.380 nan 0.000 0.880 115 Q N 1.657 121.603 119.800 0.244 0.000 2.484 115 Q HA 0.528 4.868 4.340 -0.000 0.000 0.285 115 Q C -1.734 174.448 176.000 0.302 0.000 1.097 115 Q CA -0.700 55.324 55.803 0.367 0.000 0.802 115 Q CB 2.507 31.406 28.738 0.269 0.000 1.444 115 Q HN 0.420 nan 8.270 nan 0.000 0.429 116 Y N -0.625 119.916 120.300 0.401 0.000 2.562 116 Y HA 0.744 5.293 4.550 -0.001 0.000 0.345 116 Y C -0.931 175.298 175.900 0.548 0.000 1.045 116 Y CA -0.842 57.534 58.100 0.460 0.000 1.028 116 Y CB 2.592 41.335 38.460 0.473 0.000 1.297 116 Y HN 0.712 nan 8.280 nan 0.000 0.463 117 A N 1.880 125.173 122.820 0.787 0.000 2.437 117 A HA 0.578 4.897 4.320 -0.000 0.000 0.293 117 A C -2.534 175.430 177.584 0.632 0.000 1.038 117 A CA -0.602 51.821 52.037 0.643 0.000 0.708 117 A CB 0.732 19.972 19.000 0.399 0.000 1.251 117 A HN 0.634 nan 8.150 nan 0.000 0.409 118 Y N 2.416 122.797 120.300 0.134 0.000 2.385 118 Y HA 0.421 4.971 4.550 -0.000 0.000 0.341 118 Y C -0.036 175.704 175.900 -0.266 0.000 0.965 118 Y CA -0.368 57.430 58.100 -0.503 0.000 1.180 118 Y CB 0.650 38.575 38.460 -0.891 0.000 1.139 118 Y HN 0.874 nan 8.280 nan 0.000 0.502 119 D N 4.363 124.459 120.400 -0.506 0.000 2.800 119 D HA -0.192 4.448 4.640 -0.000 0.000 0.232 119 D C 1.189 177.419 176.300 -0.118 0.000 1.137 119 D CA 1.684 55.474 54.000 -0.351 0.000 0.718 119 D CB -1.276 39.246 40.800 -0.464 0.000 1.084 119 D HN 1.154 nan 8.370 nan 0.000 0.432 120 G N -0.935 107.857 108.800 -0.012 0.000 2.199 120 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 120 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 120 G C 0.315 175.267 174.900 0.087 0.000 0.982 120 G CA 0.711 45.841 45.100 0.049 0.000 0.632 120 G HN 0.494 nan 8.290 nan 0.000 0.529 121 K N 1.220 121.680 120.400 0.099 0.000 2.130 121 K HA 0.418 4.738 4.320 -0.000 0.000 0.268 121 K C -0.578 176.167 176.600 0.242 0.000 0.983 121 K CA -0.806 55.565 56.287 0.140 0.000 0.893 121 K CB 1.100 33.667 32.500 0.112 0.000 1.066 121 K HN 0.136 nan 8.250 nan 0.000 0.450 122 D N 2.014 122.556 120.400 0.237 0.000 2.383 122 D HA -0.050 4.589 4.640 -0.000 0.000 0.252 122 D C 0.064 176.590 176.300 0.376 0.000 1.166 122 D CA 0.498 54.681 54.000 0.304 0.000 0.879 122 D CB 0.677 41.615 40.800 0.230 0.000 1.164 122 D HN 0.500 nan 8.370 nan 0.000 0.462 123 Y N 3.615 124.128 120.300 0.355 0.000 2.296 123 Y HA 0.299 4.849 4.550 -0.001 0.000 0.271 123 Y C 0.488 176.553 175.900 0.275 0.000 1.102 123 Y CA 0.485 58.797 58.100 0.354 0.000 1.147 123 Y CB 0.474 39.252 38.460 0.529 0.000 1.070 123 Y HN 0.383 nan 8.280 nan 0.000 0.495 124 I N 0.226 121.024 120.570 0.380 0.000 2.969 124 I HA 0.654 4.824 4.170 -0.000 0.000 0.307 124 I C -1.826 174.612 176.117 0.534 0.000 1.149 124 I CA -1.135 60.322 61.300 0.262 0.000 1.008 124 I CB 2.156 40.187 38.000 0.052 0.000 1.232 124 I HN 0.233 nan 8.210 nan 0.000 0.435 125 A N 5.657 128.798 122.820 0.534 0.000 2.513 125 A HA 0.540 4.860 4.320 -0.000 0.000 0.296 125 A C -1.679 176.181 177.584 0.460 0.000 1.052 125 A CA -0.487 51.878 52.037 0.547 0.000 0.714 125 A CB 1.450 20.669 19.000 0.365 0.000 1.279 125 A HN 0.650 nan 8.150 nan 0.000 0.397 126 L N 2.449 123.849 121.223 0.294 0.000 2.416 126 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 126 L C 0.051 176.834 176.870 -0.144 0.000 1.161 126 L CA 0.114 54.760 54.840 -0.322 0.000 0.845 126 L CB 0.163 41.815 42.059 -0.679 0.000 1.119 126 L HN 0.693 nan 8.230 nan 0.000 0.464 127 N N 3.391 121.974 118.700 -0.195 0.000 2.467 127 N HA -0.013 4.727 4.740 -0.000 0.000 0.262 127 N C 0.611 176.044 175.510 -0.129 0.000 1.234 127 N CA -0.059 52.931 53.050 -0.101 0.000 0.952 127 N CB 0.814 39.255 38.487 -0.077 0.000 1.158 127 N HN 0.792 nan 8.380 nan 0.000 0.463 128 E N 0.828 120.974 120.200 -0.090 0.000 2.284 128 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 128 E C 0.710 177.244 176.600 -0.110 0.000 1.008 128 E CA 1.397 57.730 56.400 -0.110 0.000 0.829 128 E CB 0.040 29.691 29.700 -0.081 0.000 0.744 128 E HN 0.599 nan 8.360 nan 0.000 0.491 129 D N 0.725 121.064 120.400 -0.102 0.000 2.371 129 D HA -0.183 4.456 4.640 -0.000 0.000 0.221 129 D C 1.000 177.229 176.300 -0.119 0.000 0.986 129 D CA 0.609 54.553 54.000 -0.093 0.000 0.899 129 D CB -0.233 40.521 40.800 -0.077 0.000 0.902 129 D HN 0.420 nan 8.370 nan 0.000 0.530 130 L N -0.086 121.038 121.223 -0.166 0.000 4.001 130 L HA -0.238 4.101 4.340 -0.000 0.000 0.413 130 L C 0.448 177.183 176.870 -0.225 0.000 1.185 130 L CA 0.490 55.209 54.840 -0.202 0.000 0.963 130 L CB -2.385 39.595 42.059 -0.132 0.000 1.976 130 L HN 0.063 nan 8.230 nan 0.000 0.939 131 S N -2.526 113.026 115.700 -0.247 0.000 2.684 131 S HA 0.173 4.642 4.470 -0.000 0.000 0.268 131 S C 0.406 174.866 174.600 -0.232 0.000 1.075 131 S CA 0.318 58.399 58.200 -0.198 0.000 1.184 131 S CB 1.131 64.274 63.200 -0.096 0.000 1.129 131 S HN 0.611 nan 8.310 nan 0.000 0.630 132 S N 0.067 115.572 115.700 -0.325 0.000 2.667 132 S HA 0.842 5.311 4.470 -0.000 0.000 0.292 132 S C -1.820 172.543 174.600 -0.395 0.000 1.126 132 S CA -0.886 57.182 58.200 -0.221 0.000 0.881 132 S CB 1.214 64.390 63.200 -0.040 0.000 1.132 132 S HN 0.341 nan 8.310 nan 0.000 0.492 133 W N -0.113 121.233 121.300 0.077 0.000 2.781 133 W HA 0.636 5.295 4.660 -0.001 0.000 0.345 133 W C -0.645 175.913 176.519 0.065 0.000 1.085 133 W CA -0.621 56.785 57.345 0.101 0.000 1.198 133 W CB 1.851 31.402 29.460 0.151 0.000 1.423 133 W HN 0.570 nan 8.180 nan 0.000 0.532 134 T N 2.338 117.087 114.554 0.325 0.000 2.809 134 T HA 0.653 5.002 4.350 -0.000 0.000 0.296 134 T C -0.335 174.460 174.700 0.159 0.000 1.015 134 T CA -0.409 61.804 62.100 0.189 0.000 0.954 134 T CB 0.571 69.528 68.868 0.148 0.000 0.950 134 T HN 0.502 nan 8.240 nan 0.000 0.450 135 A N 2.123 124.983 122.820 0.066 0.000 2.312 135 A HA 0.791 5.111 4.320 -0.000 0.000 0.326 135 A C 1.160 178.723 177.584 -0.036 0.000 1.172 135 A CA -0.603 51.405 52.037 -0.048 0.000 0.821 135 A CB 0.703 19.621 19.000 -0.137 0.000 1.166 135 A HN 0.917 nan 8.150 nan 0.000 0.493 136 A N 1.558 124.345 122.820 -0.056 0.000 2.147 136 A HA 0.436 4.755 4.320 -0.000 0.000 0.211 136 A C 0.241 177.826 177.584 0.002 0.000 1.160 136 A CA 1.238 53.280 52.037 0.008 0.000 0.781 136 A CB -0.226 18.819 19.000 0.074 0.000 0.842 136 A HN 0.954 nan 8.150 nan 0.000 0.475 137 D N -4.812 115.557 120.400 -0.052 0.000 2.648 137 D HA 0.253 4.892 4.640 -0.000 0.000 0.244 137 D C 0.595 176.834 176.300 -0.102 0.000 1.244 137 D CA 0.158 54.145 54.000 -0.022 0.000 0.772 137 D CB -0.094 40.758 40.800 0.087 0.000 1.379 137 D HN -0.057 nan 8.370 nan 0.000 0.428 138 T N -1.728 112.770 114.554 -0.093 0.000 2.714 138 T HA -0.286 4.063 4.350 -0.000 0.000 0.268 138 T C 1.902 176.451 174.700 -0.251 0.000 1.036 138 T CA 1.922 63.930 62.100 -0.154 0.000 1.148 138 T CB -0.774 68.014 68.868 -0.133 0.000 0.856 138 T HN 0.643 nan 8.240 nan 0.000 0.462 139 A N 2.321 124.983 122.820 -0.262 0.000 1.845 139 A HA 0.256 4.576 4.320 -0.000 0.000 0.215 139 A C 2.934 180.319 177.584 -0.331 0.000 1.195 139 A CA 2.266 54.077 52.037 -0.378 0.000 0.616 139 A CB -1.566 17.193 19.000 -0.403 0.000 0.832 139 A HN 0.801 nan 8.150 nan 0.000 0.443 140 A N -0.540 122.018 122.820 -0.436 0.000 1.958 140 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 140 A C 2.067 179.352 177.584 -0.499 0.000 1.178 140 A CA 1.902 53.428 52.037 -0.850 0.000 0.642 140 A CB -0.715 17.730 19.000 -0.925 0.000 0.816 140 A HN 0.715 nan 8.150 nan 0.000 0.453 141 Q N -0.739 118.849 119.800 -0.353 0.000 2.291 141 Q HA -0.086 4.253 4.340 -0.000 0.000 0.205 141 Q C 1.811 177.626 176.000 -0.309 0.000 0.970 141 Q CA 0.938 56.575 55.803 -0.276 0.000 0.876 141 Q CB -0.238 28.380 28.738 -0.199 0.000 0.935 141 Q HN 0.655 nan 8.270 nan 0.000 0.455 142 I N 0.245 120.584 120.570 -0.384 0.000 2.286 142 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 142 I C 2.111 177.995 176.117 -0.388 0.000 1.104 142 I CA 1.312 62.361 61.300 -0.419 0.000 1.397 142 I CB -1.327 36.252 38.000 -0.700 0.000 1.072 142 I HN 0.139 nan 8.210 nan 0.000 0.417 143 T N 0.544 114.855 114.554 -0.404 0.000 2.746 143 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 143 T C 1.901 176.082 174.700 -0.865 0.000 1.039 143 T CA 1.485 63.214 62.100 -0.618 0.000 1.142 143 T CB -0.111 68.403 68.868 -0.589 0.000 0.866 143 T HN 0.355 nan 8.240 nan 0.000 0.444 144 Q N 0.916 120.343 119.800 -0.622 0.000 2.002 144 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 144 Q C 2.451 178.269 176.000 -0.303 0.000 0.988 144 Q CA 1.651 57.163 55.803 -0.484 0.000 0.843 144 Q CB -0.099 28.486 28.738 -0.254 0.000 0.908 144 Q HN 0.587 nan 8.270 nan 0.000 0.420 145 R N 0.023 120.391 120.500 -0.220 0.000 2.193 145 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 145 R C 2.026 178.258 176.300 -0.113 0.000 1.110 145 R CA 1.268 57.293 56.100 -0.125 0.000 0.988 145 R CB -0.210 30.023 30.300 -0.112 0.000 0.871 145 R HN 0.136 nan 8.270 nan 0.000 0.458 146 K N 0.458 120.739 120.400 -0.199 0.000 1.973 146 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 146 K C 1.858 178.460 176.600 0.004 0.000 1.045 146 K CA 1.482 57.686 56.287 -0.137 0.000 0.937 146 K CB -0.139 32.210 32.500 -0.252 0.000 0.721 146 K HN 0.190 nan 8.250 nan 0.000 0.438 147 W N 2.095 123.243 121.300 -0.253 0.000 2.342 147 W HA -0.144 4.515 4.660 -0.000 0.000 0.297 147 W C 1.790 178.262 176.519 -0.078 0.000 1.213 147 W CA 0.901 58.086 57.345 -0.268 0.000 1.251 147 W CB -0.693 28.346 29.460 -0.701 0.000 1.136 147 W HN 0.293 nan 8.180 nan 0.000 0.526 148 E N -0.343 119.945 120.200 0.148 0.000 2.072 148 E HA -0.094 4.255 4.350 -0.000 0.000 0.190 148 E C 2.338 179.008 176.600 0.116 0.000 0.982 148 E CA 1.239 57.747 56.400 0.180 0.000 0.803 148 E CB -0.518 29.264 29.700 0.137 0.000 0.755 148 E HN 0.129 nan 8.360 nan 0.000 0.453 149 A N 1.539 124.399 122.820 0.067 0.000 1.933 149 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 149 A C 2.234 179.851 177.584 0.055 0.000 1.175 149 A CA 1.618 53.681 52.037 0.044 0.000 0.628 149 A CB -0.290 18.717 19.000 0.013 0.000 0.814 149 A HN 0.247 nan 8.150 nan 0.000 0.444 150 A N -1.716 121.151 122.820 0.078 0.000 2.345 150 A HA 0.392 4.711 4.320 -0.000 0.000 0.225 150 A C 0.968 178.594 177.584 0.071 0.000 1.243 150 A CA 0.137 52.215 52.037 0.068 0.000 0.875 150 A CB -0.304 18.741 19.000 0.076 0.000 0.929 150 A HN 0.437 nan 8.150 nan 0.000 0.502 151 R N -0.420 120.138 120.500 0.097 0.000 3.416 151 R HA -0.170 4.170 4.340 -0.000 0.000 0.263 151 R C 0.273 176.629 176.300 0.094 0.000 1.053 151 R CA 0.704 56.863 56.100 0.099 0.000 0.705 151 R CB -1.300 29.036 30.300 0.060 0.000 1.124 151 R HN 0.531 nan 8.270 nan 0.000 0.444 152 E N 0.059 120.330 120.200 0.119 0.000 2.150 152 E HA -0.100 4.249 4.350 -0.000 0.000 0.193 152 E C 2.066 178.735 176.600 0.116 0.000 0.985 152 E CA 1.316 57.735 56.400 0.032 0.000 0.814 152 E CB -0.032 29.568 29.700 -0.167 0.000 0.752 152 E HN 0.583 nan 8.360 nan 0.000 0.466 153 A N 1.273 124.275 122.820 0.304 0.000 1.883 153 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 153 A C 2.071 179.664 177.584 0.014 0.000 1.186 153 A CA 1.895 54.034 52.037 0.171 0.000 0.624 153 A CB -0.488 18.571 19.000 0.099 0.000 0.822 153 A HN 0.154 nan 8.150 nan 0.000 0.444 154 E N -0.273 119.947 120.200 0.034 0.000 2.085 154 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 154 E C 2.384 178.987 176.600 0.005 0.000 0.994 154 E CA 1.461 57.866 56.400 0.009 0.000 0.801 154 E CB -0.158 29.553 29.700 0.020 0.000 0.743 154 E HN 0.566 nan 8.360 nan 0.000 0.453 155 Q N 0.048 119.849 119.800 0.001 0.000 2.014 155 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 155 Q C 2.356 178.354 176.000 -0.004 0.000 0.993 155 Q CA 1.078 56.873 55.803 -0.013 0.000 0.850 155 Q CB -0.710 27.998 28.738 -0.050 0.000 0.916 155 Q HN 0.254 nan 8.270 nan 0.000 0.417 156 L N 1.238 122.441 121.223 -0.032 0.000 2.021 156 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 156 L C 2.622 179.531 176.870 0.064 0.000 1.074 156 L CA 2.228 57.058 54.840 -0.018 0.000 0.760 156 L CB -0.677 41.346 42.059 -0.060 0.000 0.889 156 L HN 0.208 nan 8.230 nan 0.000 0.433 157 R N -0.586 119.922 120.500 0.014 0.000 2.070 157 R HA -0.164 4.175 4.340 -0.000 0.000 0.232 157 R C 2.201 178.530 176.300 0.049 0.000 1.138 157 R CA 1.736 57.844 56.100 0.013 0.000 0.936 157 R CB -0.687 29.599 30.300 -0.024 0.000 0.839 157 R HN 0.408 nan 8.270 nan 0.000 0.429 158 A N -0.044 122.806 122.820 0.051 0.000 2.009 158 A HA -0.264 4.056 4.320 -0.000 0.000 0.222 158 A C 2.010 179.661 177.584 0.113 0.000 1.175 158 A CA 1.778 53.853 52.037 0.062 0.000 0.651 158 A CB -0.935 18.098 19.000 0.055 0.000 0.815 158 A HN 0.704 nan 8.150 nan 0.000 0.459 159 Y N 0.088 120.393 120.300 0.008 0.000 2.144 159 Y HA -0.042 4.507 4.550 -0.001 0.000 0.279 159 Y C 2.020 177.961 175.900 0.068 0.000 1.099 159 Y CA 1.572 59.695 58.100 0.038 0.000 1.087 159 Y CB -0.736 37.731 38.460 0.012 0.000 1.007 159 Y HN 0.162 nan 8.280 nan 0.000 0.482 160 L N 0.377 121.636 121.223 0.060 0.000 2.123 160 L HA -0.321 4.019 4.340 -0.000 0.000 0.217 160 L C 2.117 178.950 176.870 -0.061 0.000 1.081 160 L CA 2.174 56.994 54.840 -0.033 0.000 0.772 160 L CB -0.618 41.483 42.059 0.070 0.000 0.890 160 L HN 0.457 nan 8.230 nan 0.000 0.437 161 E N -1.052 119.130 120.200 -0.029 0.000 2.340 161 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 161 E C 1.770 178.351 176.600 -0.031 0.000 0.996 161 E CA 0.496 56.880 56.400 -0.026 0.000 0.869 161 E CB 0.172 29.864 29.700 -0.013 0.000 0.835 161 E HN 0.556 nan 8.360 nan 0.000 0.493 162 G N 1.003 109.783 108.800 -0.033 0.000 2.754 162 G HA2 0.036 3.996 3.960 -0.000 0.000 0.210 162 G HA3 0.036 3.996 3.960 -0.000 0.000 0.210 162 G C 1.208 176.086 174.900 -0.036 0.000 2.092 162 G CA -0.385 44.704 45.100 -0.018 0.000 0.766 162 G HN -0.001 nan 8.290 nan 0.000 0.745 163 L N 0.103 121.327 121.223 0.002 0.000 1.991 163 L HA -0.279 4.061 4.340 -0.000 0.000 0.221 163 L C 3.025 179.903 176.870 0.013 0.000 1.079 163 L CA 2.009 56.901 54.840 0.086 0.000 0.778 163 L CB -0.416 41.794 42.059 0.253 0.000 0.893 163 L HN 0.513 nan 8.230 nan 0.000 0.437 164 c N -0.687 117.638 118.600 -0.459 0.000 2.367 164 c HA -0.200 4.370 4.570 -0.000 0.000 0.276 164 c C 2.737 176.848 174.090 0.036 0.000 1.195 164 c CA 1.465 57.625 56.329 -0.282 0.000 1.756 164 c CB -0.682 41.558 42.510 -0.450 0.000 2.046 164 c HN 0.456 nan 8.230 nan 0.000 0.453 165 V N 0.907 120.814 119.914 -0.013 0.000 2.358 165 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 165 V C 2.344 178.453 176.094 0.025 0.000 1.047 165 V CA 2.301 64.618 62.300 0.028 0.000 1.035 165 V CB -1.077 30.745 31.823 -0.002 0.000 0.658 165 V HN 0.605 nan 8.190 nan 0.000 0.452 166 E N -0.725 119.467 120.200 -0.013 0.000 2.160 166 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 166 E C 1.995 178.488 176.600 -0.178 0.000 0.991 166 E CA 1.919 58.253 56.400 -0.110 0.000 0.810 166 E CB -0.236 29.370 29.700 -0.157 0.000 0.742 166 E HN 0.744 nan 8.360 nan 0.000 0.466 167 W N 0.404 121.682 121.300 -0.038 0.000 2.481 167 W HA -0.000 4.659 4.660 -0.001 0.000 0.293 167 W C 2.131 178.622 176.519 -0.047 0.000 1.201 167 W CA -0.160 57.128 57.345 -0.096 0.000 1.328 167 W CB -0.366 29.106 29.460 0.021 0.000 1.112 167 W HN 0.067 nan 8.180 nan 0.000 0.546 168 L N 1.333 122.749 121.223 0.322 0.000 2.081 168 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 168 L C 2.195 179.129 176.870 0.105 0.000 1.080 168 L CA 1.933 56.921 54.840 0.247 0.000 0.754 168 L CB -0.746 41.416 42.059 0.172 0.000 0.893 168 L HN -0.033 nan 8.230 nan 0.000 0.433 169 R N -1.042 119.479 120.500 0.034 0.000 2.075 169 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 169 R C 2.429 178.679 176.300 -0.083 0.000 1.126 169 R CA 1.502 57.583 56.100 -0.031 0.000 0.963 169 R CB -0.334 29.935 30.300 -0.051 0.000 0.858 169 R HN 0.413 nan 8.270 nan 0.000 0.435 170 R N 0.150 120.567 120.500 -0.138 0.000 2.061 170 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 170 R C 2.128 178.373 176.300 -0.092 0.000 1.140 170 R CA 1.471 57.459 56.100 -0.185 0.000 0.940 170 R CB -0.283 29.788 30.300 -0.382 0.000 0.839 170 R HN 0.301 nan 8.270 nan 0.000 0.429 171 H N 0.697 119.803 119.070 0.059 0.000 2.400 171 H HA -0.197 4.359 4.556 -0.000 0.000 0.295 171 H C 2.156 177.229 175.328 -0.426 0.000 1.118 171 H CA 1.912 57.942 56.048 -0.029 0.000 1.256 171 H CB -0.265 29.487 29.762 -0.018 0.000 1.365 171 H HN 0.283 nan 8.280 nan 0.000 0.502 172 L N 0.140 121.242 121.223 -0.202 0.000 2.109 172 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 172 L C 2.660 179.360 176.870 -0.283 0.000 1.086 172 L CA 1.062 55.707 54.840 -0.326 0.000 0.760 172 L CB -0.137 41.785 42.059 -0.228 0.000 0.910 172 L HN 0.152 nan 8.230 nan 0.000 0.437 173 E N 0.519 120.611 120.200 -0.179 0.000 2.047 173 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 173 E C 1.826 178.346 176.600 -0.134 0.000 0.987 173 E CA 1.158 57.478 56.400 -0.134 0.000 0.799 173 E CB -0.027 29.618 29.700 -0.093 0.000 0.752 173 E HN 0.298 nan 8.360 nan 0.000 0.449 174 N N -0.399 118.236 118.700 -0.108 0.000 2.520 174 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 174 N C 0.826 176.261 175.510 -0.125 0.000 1.068 174 N CA 1.175 54.208 53.050 -0.029 0.000 0.911 174 N CB 0.154 38.721 38.487 0.133 0.000 0.961 174 N HN 0.221 nan 8.380 nan 0.000 0.446 175 G N -0.033 108.515 108.800 -0.420 0.000 3.993 175 G HA2 0.096 4.056 3.960 -0.000 0.000 0.294 175 G HA3 0.096 4.056 3.960 -0.000 0.000 0.294 175 G C 1.026 175.678 174.900 -0.415 0.000 1.043 175 G CA -0.360 44.349 45.100 -0.651 0.000 0.839 175 G HN 0.102 nan 8.290 nan 0.000 0.516 176 K N 0.890 121.142 120.400 -0.248 0.000 2.001 176 K HA -0.218 4.102 4.320 -0.000 0.000 0.223 176 K C 1.899 178.418 176.600 -0.135 0.000 1.055 176 K CA 1.821 58.008 56.287 -0.165 0.000 0.965 176 K CB -0.206 32.235 32.500 -0.099 0.000 0.730 176 K HN 0.295 nan 8.250 nan 0.000 0.449 177 E N -0.298 119.845 120.200 -0.096 0.000 2.271 177 E HA -0.289 4.061 4.350 -0.000 0.000 0.209 177 E C 1.874 178.427 176.600 -0.077 0.000 1.046 177 E CA 2.145 58.507 56.400 -0.063 0.000 0.840 177 E CB -0.220 29.458 29.700 -0.036 0.000 0.738 177 E HN 0.669 nan 8.360 nan 0.000 0.470 178 T N -3.021 111.455 114.554 -0.129 0.000 3.176 178 T HA 0.140 4.490 4.350 -0.000 0.000 0.259 178 T C 1.889 176.459 174.700 -0.218 0.000 0.978 178 T CA -0.337 61.666 62.100 -0.161 0.000 1.050 178 T CB -0.430 68.355 68.868 -0.137 0.000 1.136 178 T HN -0.020 nan 8.240 nan 0.000 0.465 179 L N 1.093 122.165 121.223 -0.252 0.000 2.079 179 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 179 L C 2.035 178.837 176.870 -0.113 0.000 1.081 179 L CA 1.429 56.136 54.840 -0.221 0.000 0.752 179 L CB -0.593 41.213 42.059 -0.422 0.000 0.896 179 L HN 0.364 nan 8.230 nan 0.000 0.433 180 Q N 0.010 119.739 119.800 -0.118 0.000 2.286 180 Q HA 0.197 4.537 4.340 -0.000 0.000 0.281 180 Q C -0.115 175.921 176.000 0.060 0.000 0.897 180 Q CA -0.063 55.743 55.803 0.005 0.000 1.023 180 Q CB 0.443 29.166 28.738 -0.026 0.000 1.151 180 Q HN 0.216 nan 8.270 nan 0.000 0.445 181 R N 0.646 121.193 120.500 0.077 0.000 2.514 181 R HA 0.602 4.941 4.340 -0.000 0.000 0.296 181 R C -1.543 174.869 176.300 0.187 0.000 1.012 181 R CA -0.299 55.855 56.100 0.088 0.000 0.897 181 R CB 1.387 31.702 30.300 0.025 0.000 1.184 181 R HN 0.180 nan 8.270 nan 0.000 0.440 182 A N 3.384 126.322 122.820 0.196 0.000 2.310 182 A HA 0.364 4.684 4.320 -0.000 0.000 0.299 182 A C -0.849 176.898 177.584 0.272 0.000 1.147 182 A CA -0.541 51.664 52.037 0.280 0.000 0.818 182 A CB 0.742 19.828 19.000 0.144 0.000 1.096 182 A HN 0.750 nan 8.150 nan 0.000 0.495 183 D N 3.912 124.550 120.400 0.396 0.000 2.464 183 D HA 0.299 4.938 4.640 -0.000 0.000 0.243 183 D C -2.621 173.921 176.300 0.404 0.000 1.104 183 D CA -0.876 53.317 54.000 0.323 0.000 0.883 183 D CB 1.539 42.508 40.800 0.282 0.000 1.050 183 D HN 0.339 nan 8.370 nan 0.000 0.524 184 P HA 0.078 nan 4.420 nan 0.000 0.266 184 P C -2.423 175.025 177.300 0.246 0.000 1.195 184 P CA -0.931 62.380 63.100 0.351 0.000 0.768 184 P CB 0.188 32.017 31.700 0.215 0.000 0.838 185 P HA 0.119 nan 4.420 nan 0.000 0.272 185 P C -0.498 176.902 177.300 0.167 0.000 1.223 185 P CA 0.039 63.249 63.100 0.184 0.000 0.784 185 P CB 0.764 32.440 31.700 -0.041 0.000 0.923 186 K N 1.474 121.998 120.400 0.206 0.000 2.253 186 K HA 0.358 4.677 4.320 -0.000 0.000 0.277 186 K C 0.563 177.300 176.600 0.229 0.000 1.053 186 K CA -0.379 56.009 56.287 0.168 0.000 0.892 186 K CB 0.746 33.325 32.500 0.133 0.000 1.102 186 K HN 0.512 nan 8.250 nan 0.000 0.469 187 T N -0.057 114.619 114.554 0.203 0.000 2.950 187 T HA 0.517 4.866 4.350 -0.000 0.000 0.288 187 T C -0.475 174.426 174.700 0.334 0.000 1.035 187 T CA -0.797 61.455 62.100 0.254 0.000 1.028 187 T CB 1.494 70.438 68.868 0.126 0.000 1.109 187 T HN 0.818 nan 8.240 nan 0.000 0.514 188 H N -1.544 117.621 119.070 0.158 0.000 3.057 188 H HA 0.399 4.955 4.556 -0.000 0.000 0.308 188 H C -2.378 173.105 175.328 0.257 0.000 1.276 188 H CA -0.777 55.362 56.048 0.152 0.000 1.325 188 H CB 0.348 30.168 29.762 0.097 0.000 1.963 188 H HN 0.602 nan 8.280 nan 0.000 0.524 189 V N 2.673 122.666 119.914 0.131 0.000 2.472 189 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 189 V C 0.555 176.823 176.094 0.289 0.000 1.037 189 V CA 0.191 62.617 62.300 0.210 0.000 0.908 189 V CB 1.606 33.628 31.823 0.332 0.000 0.985 189 V HN 1.033 nan 8.190 nan 0.000 0.454 190 T N 0.729 115.428 114.554 0.243 0.000 2.924 190 T HA 0.513 4.863 4.350 -0.000 0.000 0.291 190 T C -0.809 173.843 174.700 -0.079 0.000 1.045 190 T CA -0.658 61.534 62.100 0.154 0.000 1.015 190 T CB 1.805 70.739 68.868 0.109 0.000 1.103 190 T HN 0.708 nan 8.240 nan 0.000 0.496 191 H N 1.182 120.025 119.070 -0.379 0.000 2.489 191 H HA 0.352 4.907 4.556 -0.000 0.000 0.343 191 H C -1.135 173.816 175.328 -0.628 0.000 1.086 191 H CA -0.512 55.160 56.048 -0.626 0.000 1.198 191 H CB 1.014 30.243 29.762 -0.889 0.000 1.490 191 H HN 0.721 nan 8.280 nan 0.000 0.504 192 H N 5.450 124.194 119.070 -0.543 0.000 3.078 192 H HA 0.226 4.781 4.556 -0.000 0.000 0.319 192 H C -2.504 172.566 175.328 -0.430 0.000 0.995 192 H CA -1.624 54.226 56.048 -0.330 0.000 1.417 192 H CB 1.844 31.472 29.762 -0.224 0.000 1.598 192 H HN 0.471 nan 8.280 nan 0.000 0.515 193 P HA -0.043 nan 4.420 nan 0.000 0.271 193 P C 0.857 178.090 177.300 -0.113 0.000 1.238 193 P CA 0.188 63.188 63.100 -0.165 0.000 0.794 193 P CB 1.260 32.944 31.700 -0.026 0.000 0.959 194 V N -3.909 115.945 119.914 -0.100 0.000 3.339 194 V HA 0.274 4.394 4.120 -0.000 0.000 0.201 194 V C 0.207 176.274 176.094 -0.045 0.000 1.489 194 V CA 0.614 62.868 62.300 -0.077 0.000 1.228 194 V CB 0.227 31.988 31.823 -0.104 0.000 1.152 194 V HN 0.594 nan 8.190 nan 0.000 0.519 195 S N -0.309 115.366 115.700 -0.041 0.000 2.595 195 S HA 0.450 4.920 4.470 -0.000 0.000 0.281 195 S C -0.137 174.471 174.600 0.013 0.000 1.117 195 S CA 0.095 58.292 58.200 -0.004 0.000 0.873 195 S CB 1.974 65.182 63.200 0.012 0.000 1.108 195 S HN 0.311 nan 8.310 nan 0.000 0.477 196 D N 0.805 121.229 120.400 0.040 0.000 2.354 196 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 196 D C 1.010 177.369 176.300 0.099 0.000 0.970 196 D CA 1.394 55.427 54.000 0.056 0.000 0.905 196 D CB -0.023 40.809 40.800 0.052 0.000 0.903 196 D HN 0.739 nan 8.370 nan 0.000 0.508 197 H N -0.384 118.678 119.070 -0.013 0.000 2.788 197 H HA 0.243 4.799 4.556 -0.000 0.000 0.262 197 H C 0.323 175.632 175.328 -0.030 0.000 0.968 197 H CA 0.201 56.242 56.048 -0.013 0.000 1.218 197 H CB 0.744 30.500 29.762 -0.010 0.000 1.443 197 H HN -0.059 nan 8.280 nan 0.000 0.478 198 E N -0.263 119.861 120.200 -0.127 0.000 2.264 198 E HA 0.682 5.031 4.350 -0.000 0.000 0.260 198 E C -1.088 175.385 176.600 -0.212 0.000 0.961 198 E CA -0.871 55.396 56.400 -0.221 0.000 0.834 198 E CB 2.266 31.875 29.700 -0.152 0.000 1.230 198 E HN 0.271 nan 8.360 nan 0.000 0.412 199 A N 0.606 123.256 122.820 -0.284 0.000 2.594 199 A HA 0.468 4.788 4.320 -0.000 0.000 0.296 199 A C -1.035 176.288 177.584 -0.435 0.000 1.056 199 A CA -0.708 51.102 52.037 -0.379 0.000 0.693 199 A CB 1.680 20.399 19.000 -0.468 0.000 1.278 199 A HN 0.396 nan 8.150 nan 0.000 0.408 200 T N 1.906 116.196 114.554 -0.440 0.000 2.837 200 T HA 0.617 4.966 4.350 -0.000 0.000 0.285 200 T C -0.447 173.991 174.700 -0.437 0.000 0.984 200 T CA -0.101 61.772 62.100 -0.379 0.000 1.049 200 T CB 0.474 69.207 68.868 -0.224 0.000 0.947 200 T HN 0.438 nan 8.240 nan 0.000 0.472 201 L N 3.323 124.279 121.223 -0.445 0.000 2.319 201 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 201 L C 0.149 176.960 176.870 -0.097 0.000 1.005 201 L CA -0.732 53.903 54.840 -0.341 0.000 0.828 201 L CB 1.590 43.309 42.059 -0.568 0.000 1.227 201 L HN 0.414 nan 8.230 nan 0.000 0.415 202 R N 2.793 123.340 120.500 0.078 0.000 2.310 202 R HA 0.419 4.759 4.340 -0.000 0.000 0.324 202 R C -1.104 175.303 176.300 0.179 0.000 0.955 202 R CA -0.379 55.761 56.100 0.066 0.000 0.830 202 R CB 1.441 31.647 30.300 -0.157 0.000 1.154 202 R HN 0.675 nan 8.270 nan 0.000 0.458 203 c N 6.964 125.704 118.600 0.235 0.000 2.325 203 c HA 0.528 5.097 4.570 -0.000 0.000 0.347 203 c C -0.807 173.267 174.090 -0.027 0.000 1.263 203 c CA -0.646 55.740 56.329 0.094 0.000 1.806 203 c CB -0.755 41.670 42.510 -0.142 0.000 2.405 203 c HN 0.858 nan 8.230 nan 0.000 0.537 204 W N 3.699 124.962 121.300 -0.062 0.000 2.576 204 W HA 0.661 5.321 4.660 -0.000 0.000 0.360 204 W C -0.073 176.524 176.519 0.131 0.000 1.109 204 W CA -0.569 56.817 57.345 0.070 0.000 1.237 204 W CB 1.176 30.648 29.460 0.021 0.000 1.369 204 W HN 0.853 nan 8.180 nan 0.000 0.609 205 A N 2.567 125.686 122.820 0.497 0.000 2.547 205 A HA 0.704 5.024 4.320 -0.000 0.000 0.279 205 A C -1.535 176.408 177.584 0.599 0.000 1.088 205 A CA -0.573 51.703 52.037 0.399 0.000 0.796 205 A CB 0.197 19.296 19.000 0.165 0.000 1.308 205 A HN 0.603 nan 8.150 nan 0.000 0.415 206 L N 0.993 122.520 121.223 0.507 0.000 2.301 206 L HA 0.814 5.154 4.340 -0.000 0.000 0.264 206 L C 1.177 178.238 176.870 0.318 0.000 1.016 206 L CA -0.598 54.483 54.840 0.401 0.000 0.821 206 L CB 1.749 43.983 42.059 0.293 0.000 1.346 206 L HN 1.306 nan 8.230 nan 0.000 0.429 207 G N 1.930 110.806 108.800 0.126 0.000 2.372 207 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.297 207 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.297 207 G C -0.639 174.369 174.900 0.180 0.000 1.005 207 G CA 0.528 45.674 45.100 0.077 0.000 1.173 207 G HN 0.575 nan 8.290 nan 0.000 0.511 208 F N -1.020 119.014 119.950 0.140 0.000 2.563 208 F HA 0.858 5.384 4.527 -0.001 0.000 0.316 208 F C -0.699 175.277 175.800 0.293 0.000 1.076 208 F CA -3.115 54.957 58.000 0.120 0.000 0.921 208 F CB 1.491 40.409 39.000 -0.136 0.000 1.209 208 F HN 0.231 nan 8.300 nan 0.000 0.462 209 Y N 3.989 124.558 120.300 0.448 0.000 2.470 209 Y HA 0.643 5.193 4.550 -0.001 0.000 0.341 209 Y C -2.974 173.254 175.900 0.546 0.000 1.021 209 Y CA -2.670 55.710 58.100 0.466 0.000 1.025 209 Y CB 2.622 41.279 38.460 0.329 0.000 1.266 209 Y HN 0.557 nan 8.280 nan 0.000 0.448 210 P HA 0.165 nan 4.420 nan 0.000 0.277 210 P C -0.224 177.067 177.300 -0.014 0.000 1.276 210 P CA 0.314 63.069 63.100 -0.575 0.000 0.788 210 P CB 1.052 32.454 31.700 -0.496 0.000 1.114 211 A N -0.690 121.893 122.820 -0.397 0.000 2.119 211 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 211 A C 1.127 178.669 177.584 -0.070 0.000 1.153 211 A CA 0.849 52.581 52.037 -0.508 0.000 0.692 211 A CB -1.004 17.057 19.000 -1.565 0.000 0.799 211 A HN 0.569 nan 8.150 nan 0.000 0.458 212 E N 0.527 120.698 120.200 -0.048 0.000 2.292 212 E HA 0.411 4.760 4.350 -0.000 0.000 0.265 212 E C -0.454 176.187 176.600 0.069 0.000 1.093 212 E CA 0.268 56.666 56.400 -0.004 0.000 0.922 212 E CB -0.191 29.497 29.700 -0.020 0.000 1.001 212 E HN 0.461 nan 8.360 nan 0.000 0.444 213 I N 2.763 123.325 120.570 -0.013 0.000 3.354 213 I HA 0.514 4.684 4.170 -0.000 0.000 0.316 213 I C -1.104 174.965 176.117 -0.079 0.000 1.182 213 I CA -0.733 60.501 61.300 -0.109 0.000 0.942 213 I CB 2.482 40.219 38.000 -0.438 0.000 1.299 213 I HN 0.395 nan 8.210 nan 0.000 0.473 214 T N 4.109 118.605 114.554 -0.097 0.000 3.355 214 T HA 0.465 4.814 4.350 -0.000 0.000 0.324 214 T C -1.115 173.546 174.700 -0.066 0.000 0.932 214 T CA -0.330 61.734 62.100 -0.061 0.000 1.032 214 T CB 0.794 69.640 68.868 -0.037 0.000 1.027 214 T HN 0.238 nan 8.240 nan 0.000 0.456 215 L N 3.310 124.498 121.223 -0.058 0.000 2.313 215 L HA 0.722 5.062 4.340 -0.000 0.000 0.283 215 L C 0.136 176.982 176.870 -0.040 0.000 1.013 215 L CA -0.641 54.157 54.840 -0.069 0.000 0.816 215 L CB 1.844 43.865 42.059 -0.064 0.000 1.236 215 L HN 0.531 nan 8.230 nan 0.000 0.419 216 T N 0.076 114.600 114.554 -0.050 0.000 2.906 216 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 216 T C -1.277 173.424 174.700 0.003 0.000 1.061 216 T CA -0.579 61.535 62.100 0.022 0.000 1.000 216 T CB 1.736 70.622 68.868 0.030 0.000 1.103 216 T HN 0.355 nan 8.240 nan 0.000 0.486 217 W N 0.939 122.324 121.300 0.142 0.000 2.706 217 W HA 0.645 5.305 4.660 -0.000 0.000 0.346 217 W C -0.210 176.423 176.519 0.191 0.000 1.071 217 W CA -0.524 56.936 57.345 0.190 0.000 1.206 217 W CB 1.739 31.288 29.460 0.148 0.000 1.413 217 W HN 0.441 nan 8.180 nan 0.000 0.542 218 Q N 2.072 122.244 119.800 0.620 0.000 2.309 218 Q HA 0.343 4.683 4.340 -0.000 0.000 0.273 218 Q C -1.019 175.145 176.000 0.272 0.000 1.040 218 Q CA -1.121 54.897 55.803 0.357 0.000 0.834 218 Q CB 2.907 31.795 28.738 0.251 0.000 1.345 218 Q HN 0.363 nan 8.270 nan 0.000 0.414 219 R N 2.511 123.045 120.500 0.055 0.000 2.275 219 R HA 0.177 4.517 4.340 -0.000 0.000 0.326 219 R C -0.977 175.233 176.300 -0.151 0.000 0.973 219 R CA -0.029 55.904 56.100 -0.280 0.000 0.854 219 R CB 0.472 30.587 30.300 -0.309 0.000 1.156 219 R HN 0.707 nan 8.270 nan 0.000 0.487 220 D N 3.594 123.913 120.400 -0.136 0.000 2.870 220 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 220 D C 0.752 177.046 176.300 -0.010 0.000 1.147 220 D CA 1.725 55.689 54.000 -0.060 0.000 0.757 220 D CB -1.036 39.722 40.800 -0.069 0.000 1.091 220 D HN 1.056 nan 8.370 nan 0.000 0.429 221 G N -0.828 107.988 108.800 0.026 0.000 2.253 221 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.251 221 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.251 221 G C 0.190 175.093 174.900 0.005 0.000 0.998 221 G CA 0.567 45.684 45.100 0.030 0.000 0.621 221 G HN 0.427 nan 8.290 nan 0.000 0.524 222 E N 1.761 121.965 120.200 0.006 0.000 2.266 222 E HA 0.493 4.843 4.350 -0.000 0.000 0.277 222 E C 0.028 176.647 176.600 0.031 0.000 1.018 222 E CA -0.569 55.835 56.400 0.007 0.000 0.840 222 E CB 0.603 30.305 29.700 0.004 0.000 1.082 222 E HN 0.274 nan 8.360 nan 0.000 0.395 223 D N 2.225 122.640 120.400 0.025 0.000 2.399 223 D HA 0.009 4.649 4.640 -0.000 0.000 0.241 223 D C 0.028 176.377 176.300 0.082 0.000 1.133 223 D CA 0.378 54.410 54.000 0.052 0.000 0.890 223 D CB 0.754 41.569 40.800 0.025 0.000 1.201 223 D HN 0.279 nan 8.370 nan 0.000 0.432 224 Q N 1.136 121.014 119.800 0.129 0.000 2.233 224 Q HA 0.111 4.450 4.340 -0.000 0.000 0.340 224 Q C 0.981 177.047 176.000 0.110 0.000 0.899 224 Q CA -0.166 55.716 55.803 0.130 0.000 1.139 224 Q CB 0.600 29.455 28.738 0.195 0.000 1.273 224 Q HN 0.381 nan 8.270 nan 0.000 0.431 225 T N 1.035 115.637 114.554 0.080 0.000 2.607 225 T HA -0.213 4.136 4.350 -0.000 0.000 0.267 225 T C 1.526 176.254 174.700 0.047 0.000 1.049 225 T CA 1.625 63.761 62.100 0.061 0.000 1.162 225 T CB 0.140 69.032 68.868 0.039 0.000 0.863 225 T HN 0.441 nan 8.240 nan 0.000 0.424 226 Q N 0.394 120.215 119.800 0.036 0.000 2.488 226 Q HA -0.036 4.304 4.340 -0.000 0.000 0.211 226 Q C 0.976 176.988 176.000 0.021 0.000 0.967 226 Q CA 0.931 56.748 55.803 0.024 0.000 0.926 226 Q CB 0.000 28.749 28.738 0.019 0.000 0.992 226 Q HN 0.616 nan 8.270 nan 0.000 0.506 227 D N -0.901 119.517 120.400 0.030 0.000 2.449 227 D HA 0.025 4.665 4.640 -0.000 0.000 0.210 227 D C -0.149 176.152 176.300 0.002 0.000 1.094 227 D CA 0.187 54.194 54.000 0.012 0.000 0.846 227 D CB 0.673 41.482 40.800 0.015 0.000 1.003 227 D HN -0.078 nan 8.370 nan 0.000 0.504 228 T N 0.785 115.363 114.554 0.040 0.000 2.910 228 T HA 0.144 4.494 4.350 -0.000 0.000 0.293 228 T C -0.136 174.593 174.700 0.050 0.000 1.015 228 T CA -0.187 61.953 62.100 0.067 0.000 1.094 228 T CB 1.388 70.353 68.868 0.162 0.000 0.968 228 T HN -0.073 nan 8.240 nan 0.000 0.521 229 E N 3.197 123.437 120.200 0.066 0.000 2.149 229 E HA 0.305 4.655 4.350 -0.000 0.000 0.255 229 E C -1.126 175.472 176.600 -0.002 0.000 0.888 229 E CA -0.366 56.056 56.400 0.037 0.000 0.742 229 E CB 0.612 30.354 29.700 0.071 0.000 1.164 229 E HN 0.504 nan 8.360 nan 0.000 0.422 230 L N 4.386 125.557 121.223 -0.086 0.000 2.289 230 L HA 0.338 4.678 4.340 -0.000 0.000 0.285 230 L C 0.172 176.820 176.870 -0.370 0.000 1.049 230 L CA -0.824 53.901 54.840 -0.191 0.000 0.804 230 L CB 1.567 43.565 42.059 -0.101 0.000 1.195 230 L HN 0.331 nan 8.230 nan 0.000 0.428 231 V N 0.497 120.023 119.914 -0.645 0.000 2.617 231 V HA 0.417 4.536 4.120 -0.000 0.000 0.298 231 V C 0.141 176.011 176.094 -0.373 0.000 1.048 231 V CA -0.861 61.047 62.300 -0.654 0.000 0.964 231 V CB 1.530 32.669 31.823 -1.140 0.000 1.004 231 V HN 0.838 nan 8.190 nan 0.000 0.466 232 E N 1.920 121.971 120.200 -0.247 0.000 2.436 232 E HA 0.071 4.421 4.350 -0.000 0.000 0.262 232 E C -0.280 176.253 176.600 -0.111 0.000 1.063 232 E CA -0.126 56.189 56.400 -0.142 0.000 0.944 232 E CB 0.589 30.230 29.700 -0.099 0.000 0.950 232 E HN 0.894 nan 8.360 nan 0.000 0.444 233 T N 5.127 119.651 114.554 -0.050 0.000 2.769 233 T HA 0.128 4.478 4.350 -0.000 0.000 0.293 233 T C 0.077 174.814 174.700 0.061 0.000 0.931 233 T CA -0.167 61.945 62.100 0.020 0.000 1.139 233 T CB 0.034 68.913 68.868 0.019 0.000 0.881 233 T HN 0.370 nan 8.240 nan 0.000 0.532 234 R N 3.802 124.358 120.500 0.094 0.000 2.604 234 R HA 0.545 4.885 4.340 -0.000 0.000 0.287 234 R C -3.065 173.330 176.300 0.158 0.000 0.970 234 R CA -2.427 53.739 56.100 0.110 0.000 0.946 234 R CB 0.982 31.317 30.300 0.058 0.000 1.127 234 R HN 0.259 nan 8.270 nan 0.000 0.473 235 P HA 0.078 nan 4.420 nan 0.000 0.276 235 P C -0.063 177.126 177.300 -0.186 0.000 1.230 235 P CA -0.102 62.900 63.100 -0.164 0.000 0.776 235 P CB 1.681 33.309 31.700 -0.121 0.000 0.888 236 A N 3.446 126.083 122.820 -0.305 0.000 1.929 236 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 236 A C 1.719 179.219 177.584 -0.139 0.000 1.176 236 A CA 1.902 53.835 52.037 -0.173 0.000 0.628 236 A CB -1.273 17.617 19.000 -0.183 0.000 0.816 236 A HN 0.685 nan 8.150 nan 0.000 0.444 237 G N -0.481 108.206 108.800 -0.188 0.000 2.316 237 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.203 237 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.203 237 G C 0.430 175.263 174.900 -0.111 0.000 0.999 237 G CA 0.797 45.822 45.100 -0.124 0.000 0.649 237 G HN 0.706 nan 8.290 nan 0.000 0.489 238 D N 0.231 120.559 120.400 -0.120 0.000 2.339 238 D HA 0.321 4.961 4.640 -0.000 0.000 0.217 238 D C 1.491 177.733 176.300 -0.096 0.000 1.050 238 D CA 0.801 54.749 54.000 -0.086 0.000 0.856 238 D CB 0.002 40.764 40.800 -0.065 0.000 0.922 238 D HN 1.158 nan 8.370 nan 0.000 0.518 239 R N -1.937 118.468 120.500 -0.158 0.000 2.532 239 R HA -0.184 4.156 4.340 -0.000 0.000 0.418 239 R C -0.206 175.967 176.300 -0.212 0.000 0.344 239 R CA 1.197 57.215 56.100 -0.137 0.000 1.412 239 R CB -2.768 27.503 30.300 -0.048 0.000 1.938 239 R HN 0.267 nan 8.270 nan 0.000 0.259 240 T N -1.402 112.995 114.554 -0.261 0.000 2.849 240 T HA 0.745 5.095 4.350 -0.000 0.000 0.276 240 T C 0.092 174.347 174.700 -0.741 0.000 0.971 240 T CA -0.311 61.644 62.100 -0.241 0.000 0.949 240 T CB 0.839 69.648 68.868 -0.100 0.000 1.093 240 T HN 0.181 nan 8.240 nan 0.000 0.545 241 F N -0.656 118.986 119.950 -0.514 0.000 2.691 241 F HA 0.633 5.159 4.527 -0.000 0.000 0.334 241 F C 0.319 175.609 175.800 -0.851 0.000 1.107 241 F CA -1.051 56.564 58.000 -0.642 0.000 0.991 241 F CB 2.002 40.610 39.000 -0.653 0.000 1.400 241 F HN 0.596 nan 8.300 nan 0.000 0.503 242 Q N 0.428 120.105 119.800 -0.205 0.000 2.495 242 Q HA 0.675 5.015 4.340 -0.000 0.000 0.287 242 Q C -1.607 174.558 176.000 0.275 0.000 1.078 242 Q CA -1.348 54.513 55.803 0.096 0.000 0.793 242 Q CB 3.859 32.717 28.738 0.200 0.000 1.459 242 Q HN 0.549 nan 8.270 nan 0.000 0.422 243 K N 0.999 121.634 120.400 0.391 0.000 2.622 243 K HA 0.441 4.761 4.320 -0.000 0.000 0.273 243 K C -2.177 174.545 176.600 0.202 0.000 0.957 243 K CA -0.578 55.835 56.287 0.209 0.000 0.861 243 K CB 1.811 34.457 32.500 0.243 0.000 1.405 243 K HN 0.771 nan 8.250 nan 0.000 0.406 244 W N 1.548 122.776 121.300 -0.119 0.000 3.296 244 W HA 0.785 5.445 4.660 -0.000 0.000 0.314 244 W C -1.847 174.558 176.519 -0.190 0.000 1.238 244 W CA -0.949 56.217 57.345 -0.298 0.000 1.193 244 W CB 1.044 30.006 29.460 -0.831 0.000 1.383 244 W HN 0.695 nan 8.180 nan 0.000 0.545 245 A N 1.635 124.678 122.820 0.371 0.000 2.350 245 A HA 1.027 5.347 4.320 -0.000 0.000 0.318 245 A C -1.121 176.810 177.584 0.579 0.000 1.132 245 A CA -0.464 51.825 52.037 0.421 0.000 0.811 245 A CB 1.509 20.716 19.000 0.344 0.000 1.313 245 A HN 1.578 nan 8.150 nan 0.000 0.454 246 A N -0.469 122.609 122.820 0.429 0.000 2.594 246 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 246 A C -1.485 176.005 177.584 -0.157 0.000 1.071 246 A CA -0.311 51.806 52.037 0.133 0.000 0.685 246 A CB 1.398 20.483 19.000 0.143 0.000 1.285 246 A HN 2.179 nan 8.150 nan 0.000 0.405 247 V N 1.570 121.188 119.914 -0.494 0.000 2.969 247 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 247 V C -1.399 174.356 176.094 -0.565 0.000 1.192 247 V CA -0.443 61.520 62.300 -0.563 0.000 0.962 247 V CB 2.186 33.487 31.823 -0.871 0.000 1.045 247 V HN 1.007 nan 8.190 nan 0.000 0.428 248 V N 6.905 126.576 119.914 -0.404 0.000 2.350 248 V HA 0.547 4.666 4.120 -0.000 0.000 0.276 248 V C 0.099 175.948 176.094 -0.407 0.000 1.028 248 V CA -0.062 62.015 62.300 -0.370 0.000 0.860 248 V CB 1.490 33.174 31.823 -0.232 0.000 0.990 248 V HN 0.890 nan 8.190 nan 0.000 0.453 249 V N 4.313 123.931 119.914 -0.494 0.000 2.881 249 V HA 0.778 4.897 4.120 -0.000 0.000 0.316 249 V C -2.783 173.124 176.094 -0.312 0.000 1.070 249 V CA -2.920 59.115 62.300 -0.441 0.000 0.976 249 V CB 1.942 33.361 31.823 -0.673 0.000 1.038 249 V HN 0.637 nan 8.190 nan 0.000 0.446 250 P HA 0.302 nan 4.420 nan 0.000 0.278 250 P C -0.383 176.756 177.300 -0.268 0.000 1.238 250 P CA 0.014 62.855 63.100 -0.433 0.000 0.794 250 P CB 0.729 32.227 31.700 -0.337 0.000 0.955 251 S N 1.915 117.448 115.700 -0.279 0.000 2.506 251 S HA 0.360 4.830 4.470 -0.000 0.000 0.291 251 S C 1.291 175.897 174.600 0.008 0.000 1.230 251 S CA 1.173 59.328 58.200 -0.074 0.000 1.107 251 S CB -0.913 62.280 63.200 -0.012 0.000 0.942 251 S HN 0.861 nan 8.310 nan 0.000 0.502 252 G N 3.862 112.694 108.800 0.053 0.000 3.426 252 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.196 252 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.196 252 G C 0.499 175.468 174.900 0.115 0.000 1.763 252 G CA -0.246 44.908 45.100 0.090 0.000 1.210 252 G HN 0.578 nan 8.290 nan 0.000 0.472 253 E N 2.097 122.363 120.200 0.110 0.000 2.515 253 E HA 0.019 4.369 4.350 -0.000 0.000 0.201 253 E C 2.080 178.840 176.600 0.266 0.000 1.071 253 E CA 0.773 57.268 56.400 0.158 0.000 0.880 253 E CB -0.058 29.738 29.700 0.161 0.000 0.828 253 E HN 0.760 nan 8.360 nan 0.000 0.540 254 E N 0.836 121.174 120.200 0.229 0.000 2.233 254 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 254 E C 1.436 178.274 176.600 0.395 0.000 1.004 254 E CA 0.923 57.486 56.400 0.271 0.000 0.819 254 E CB -0.181 29.622 29.700 0.172 0.000 0.738 254 E HN 0.291 nan 8.360 nan 0.000 0.478 255 Q N 0.325 120.314 119.800 0.315 0.000 2.472 255 Q HA 0.072 4.412 4.340 -0.000 0.000 0.208 255 Q C 1.453 177.575 176.000 0.203 0.000 0.958 255 Q CA 0.299 56.260 55.803 0.264 0.000 0.932 255 Q CB 0.081 28.930 28.738 0.184 0.000 1.007 255 Q HN 0.310 nan 8.270 nan 0.000 0.508 256 R N -0.439 120.163 120.500 0.169 0.000 2.335 256 R HA 0.095 4.435 4.340 -0.000 0.000 0.223 256 R C -0.447 175.740 176.300 -0.187 0.000 0.940 256 R CA 0.072 56.151 56.100 -0.036 0.000 1.086 256 R CB 0.341 30.544 30.300 -0.162 0.000 1.073 256 R HN 0.118 nan 8.270 nan 0.000 0.504 257 Y N -0.381 120.033 120.300 0.191 0.000 2.409 257 Y HA 0.233 4.783 4.550 -0.000 0.000 0.343 257 Y C 0.304 176.467 175.900 0.438 0.000 0.973 257 Y CA -0.848 57.438 58.100 0.310 0.000 1.064 257 Y CB 2.272 40.858 38.460 0.210 0.000 1.207 257 Y HN -0.129 nan 8.280 nan 0.000 0.452 258 T N -0.673 114.237 114.554 0.593 0.000 2.991 258 T HA 0.400 4.750 4.350 -0.000 0.000 0.303 258 T C -0.809 173.856 174.700 -0.058 0.000 1.015 258 T CA -0.736 61.503 62.100 0.232 0.000 1.007 258 T CB 0.590 69.518 68.868 0.100 0.000 1.034 258 T HN 0.801 nan 8.240 nan 0.000 0.446 259 c N 4.039 122.294 118.600 -0.575 0.000 2.534 259 c HA 0.603 5.173 4.570 -0.000 0.000 0.385 259 c C -0.293 173.409 174.090 -0.646 0.000 1.264 259 c CA -0.067 55.740 56.329 -0.870 0.000 2.342 259 c CB -0.486 41.385 42.510 -1.066 0.000 2.564 259 c HN 0.996 nan 8.230 nan 0.000 0.603 260 H N 2.666 121.563 119.070 -0.289 0.000 2.759 260 H HA 0.561 5.116 4.556 -0.000 0.000 0.354 260 H C -1.140 174.103 175.328 -0.141 0.000 1.074 260 H CA -0.341 55.616 56.048 -0.151 0.000 1.226 260 H CB 1.832 31.539 29.762 -0.091 0.000 1.648 260 H HN 0.494 nan 8.280 nan 0.000 0.529 261 V N 3.589 123.486 119.914 -0.028 0.000 2.638 261 V HA 0.285 4.405 4.120 -0.000 0.000 0.306 261 V C -0.553 175.529 176.094 -0.020 0.000 1.052 261 V CA -0.805 61.468 62.300 -0.046 0.000 0.885 261 V CB 2.324 34.102 31.823 -0.075 0.000 0.999 261 V HN 0.708 nan 8.190 nan 0.000 0.424 262 Q N 3.046 122.830 119.800 -0.027 0.000 2.347 262 Q HA 0.750 5.090 4.340 -0.000 0.000 0.271 262 Q C -1.437 174.576 176.000 0.021 0.000 1.064 262 Q CA -0.858 54.941 55.803 -0.006 0.000 0.800 262 Q CB 3.139 31.871 28.738 -0.010 0.000 1.304 262 Q HN 0.878 nan 8.270 nan 0.000 0.438 263 H N 0.007 119.022 119.070 -0.092 0.000 3.121 263 H HA 0.043 4.598 4.556 -0.000 0.000 0.337 263 H C -0.198 175.105 175.328 -0.042 0.000 1.198 263 H CA -0.455 55.532 56.048 -0.101 0.000 1.274 263 H CB 1.275 30.936 29.762 -0.167 0.000 1.954 263 H HN 0.764 nan 8.280 nan 0.000 0.531 264 E N 1.898 121.718 120.200 -0.633 0.000 2.396 264 E HA -0.088 4.262 4.350 -0.000 0.000 0.200 264 E C 1.305 177.731 176.600 -0.291 0.000 1.023 264 E CA 1.054 57.221 56.400 -0.387 0.000 0.857 264 E CB -0.001 29.518 29.700 -0.300 0.000 0.775 264 E HN 0.654 nan 8.360 nan 0.000 0.525 265 G N 1.215 109.808 108.800 -0.346 0.000 2.572 265 G HA2 0.035 3.995 3.960 -0.000 0.000 0.216 265 G HA3 0.035 3.995 3.960 -0.000 0.000 0.216 265 G C 0.636 175.559 174.900 0.039 0.000 1.133 265 G CA -0.149 44.947 45.100 -0.006 0.000 0.791 265 G HN 0.083 nan 8.290 nan 0.000 0.538 266 L N 0.553 121.786 121.223 0.018 0.000 2.292 266 L HA 0.288 4.627 4.340 -0.000 0.000 0.284 266 L C -1.400 175.470 176.870 0.000 0.000 1.065 266 L CA -1.818 53.037 54.840 0.026 0.000 0.806 266 L CB 1.862 43.940 42.059 0.032 0.000 1.175 266 L HN -0.087 nan 8.230 nan 0.000 0.431 267 P HA -0.073 nan 4.420 nan 0.000 0.214 267 P C -0.571 176.728 177.300 -0.002 0.000 1.162 267 P CA 1.208 64.308 63.100 0.000 0.000 0.874 267 P CB 0.242 31.946 31.700 0.007 0.000 0.784 268 K N -1.007 119.396 120.400 0.004 0.000 2.318 268 K HA 0.536 4.856 4.320 -0.000 0.000 0.249 268 K C -2.953 173.652 176.600 0.008 0.000 0.942 268 K CA -2.666 53.623 56.287 0.005 0.000 0.808 268 K CB 0.164 32.668 32.500 0.007 0.000 1.189 268 K HN -0.192 nan 8.250 nan 0.000 0.428 269 P HA 0.089 nan 4.420 nan 0.000 0.270 269 P C -0.348 176.960 177.300 0.013 0.000 1.221 269 P CA -0.083 63.027 63.100 0.016 0.000 0.788 269 P CB 0.448 32.165 31.700 0.030 0.000 0.904 270 L N 0.532 121.755 121.223 0.000 0.000 2.335 270 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 270 L C 0.084 176.904 176.870 -0.083 0.000 1.016 270 L CA -0.368 54.455 54.840 -0.028 0.000 0.805 270 L CB 1.645 43.685 42.059 -0.031 0.000 1.311 270 L HN 0.279 nan 8.230 nan 0.000 0.456 271 T N 1.892 116.370 114.554 -0.127 0.000 3.355 271 T HA 0.512 4.861 4.350 -0.000 0.000 0.324 271 T C -0.886 173.708 174.700 -0.177 0.000 0.932 271 T CA -0.484 61.462 62.100 -0.257 0.000 1.032 271 T CB 1.076 69.818 68.868 -0.210 0.000 1.027 271 T HN 0.085 nan 8.240 nan 0.000 0.456 272 L N 2.864 123.962 121.223 -0.208 0.000 2.313 272 L HA 0.869 5.209 4.340 -0.000 0.000 0.268 272 L C 0.452 177.287 176.870 -0.057 0.000 1.010 272 L CA -0.921 53.860 54.840 -0.098 0.000 0.814 272 L CB 1.317 43.337 42.059 -0.065 0.000 1.304 272 L HN 0.662 nan 8.230 nan 0.000 0.441 273 R N -0.922 119.615 120.500 0.062 0.000 2.810 273 R HA 0.485 4.824 4.340 -0.000 0.000 0.266 273 R C -1.844 174.628 176.300 0.288 0.000 1.061 273 R CA -0.890 55.326 56.100 0.194 0.000 0.943 273 R CB 0.762 31.162 30.300 0.167 0.000 1.237 273 R HN 0.477 nan 8.270 nan 0.000 0.459 274 W N 2.041 123.437 121.300 0.160 0.000 2.311 274 W HA 0.292 4.952 4.660 -0.001 0.000 0.310 274 W C -0.720 175.844 176.519 0.074 0.000 1.274 274 W CA -0.478 56.946 57.345 0.131 0.000 1.215 274 W CB 1.106 30.658 29.460 0.154 0.000 1.227 274 W HN 0.451 nan 8.180 nan 0.000 0.523 275 E N 7.878 127.888 120.200 -0.317 0.000 2.261 275 E HA 0.194 4.544 4.350 -0.000 0.000 0.239 275 E C -1.677 174.495 176.600 -0.714 0.000 0.991 275 E CA -1.454 54.704 56.400 -0.404 0.000 0.847 275 E CB -0.145 29.458 29.700 -0.163 0.000 1.223 275 E HN 0.430 nan 8.360 nan 0.000 0.446 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.455 63.100 -1.075 0.000 0.800 276 P CB 0.000 30.744 31.700 -1.594 0.000 0.726