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 3fqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.797 174.900 -0.172 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 S N 0.506 116.066 115.700 -0.234 0.000 2.632 2 S HA 0.707 5.176 4.470 -0.002 0.000 0.267 2 S C -0.651 173.634 174.600 -0.525 0.000 1.276 2 S CA -0.314 57.758 58.200 -0.213 0.000 0.998 2 S CB 0.609 63.748 63.200 -0.102 0.000 0.953 2 S HN 0.525 nan 8.310 nan 0.000 0.547 3 H N -0.117 118.962 119.070 0.015 0.000 2.985 3 H HA 0.627 5.181 4.556 -0.002 0.000 0.360 3 H C -0.727 174.604 175.328 0.004 0.000 1.221 3 H CA -0.674 55.367 56.048 -0.011 0.000 1.121 3 H CB 1.912 31.614 29.762 -0.099 0.000 1.854 3 H HN 0.707 nan 8.280 nan 0.000 0.551 4 S N 0.829 116.636 115.700 0.179 0.000 2.564 4 S HA 0.582 5.051 4.470 -0.002 0.000 0.274 4 S C -0.752 173.966 174.600 0.196 0.000 1.124 4 S CA -0.960 57.346 58.200 0.178 0.000 0.869 4 S CB 2.679 66.005 63.200 0.210 0.000 1.105 4 S HN 0.594 nan 8.310 nan 0.000 0.472 5 M N 2.286 122.012 119.600 0.209 0.000 2.311 5 M HA 0.602 5.080 4.480 -0.002 0.000 0.325 5 M C -1.325 175.136 176.300 0.268 0.000 1.061 5 M CA -0.362 55.087 55.300 0.249 0.000 0.957 5 M CB 1.452 34.210 32.600 0.263 0.000 1.646 5 M HN 0.876 nan 8.290 nan 0.000 0.434 6 R N 3.365 124.009 120.500 0.239 0.000 2.621 6 R HA 0.502 4.841 4.340 -0.002 0.000 0.284 6 R C -2.044 174.220 176.300 -0.059 0.000 0.998 6 R CA -0.700 55.499 56.100 0.165 0.000 0.895 6 R CB 2.221 32.663 30.300 0.236 0.000 1.195 6 R HN 0.617 nan 8.270 nan 0.000 0.450 7 Y N 1.367 121.558 120.300 -0.181 0.000 2.429 7 Y HA 0.497 5.046 4.550 -0.002 0.000 0.342 7 Y C -0.503 174.941 175.900 -0.759 0.000 1.004 7 Y CA -0.583 57.266 58.100 -0.419 0.000 1.075 7 Y CB 1.583 39.672 38.460 -0.619 0.000 1.214 7 Y HN 0.395 nan 8.280 nan 0.000 0.455 8 F N 3.081 122.763 119.950 -0.446 0.000 2.529 8 F HA 0.629 5.156 4.527 -0.001 0.000 0.320 8 F C -1.202 174.264 175.800 -0.557 0.000 1.118 8 F CA -0.997 56.838 58.000 -0.275 0.000 0.915 8 F CB 1.372 40.335 39.000 -0.063 0.000 1.161 8 F HN 0.207 nan 8.300 nan 0.000 0.445 9 F N 0.561 120.660 119.950 0.248 0.000 2.561 9 F HA 0.615 5.141 4.527 -0.001 0.000 0.313 9 F C -0.322 175.630 175.800 0.254 0.000 1.126 9 F CA -0.841 57.261 58.000 0.169 0.000 0.918 9 F CB 2.486 41.682 39.000 0.327 0.000 1.199 9 F HN 0.208 nan 8.300 nan 0.000 0.444 10 T N 1.472 116.186 114.554 0.267 0.000 2.848 10 T HA 0.569 4.918 4.350 -0.002 0.000 0.285 10 T C -0.813 174.085 174.700 0.330 0.000 0.995 10 T CA -0.829 61.431 62.100 0.268 0.000 0.970 10 T CB 1.712 70.657 68.868 0.128 0.000 0.976 10 T HN 0.459 nan 8.240 nan 0.000 0.441 11 S N 1.874 117.829 115.700 0.424 0.000 2.502 11 S HA 0.688 5.157 4.470 -0.002 0.000 0.304 11 S C -0.649 174.098 174.600 0.244 0.000 1.097 11 S CA -0.685 57.774 58.200 0.432 0.000 1.045 11 S CB 1.414 64.975 63.200 0.603 0.000 1.019 11 S HN 0.519 nan 8.310 nan 0.000 0.481 12 V N 3.347 123.379 119.914 0.196 0.000 2.443 12 V HA 0.440 4.559 4.120 -0.002 0.000 0.293 12 V C 0.276 176.441 176.094 0.119 0.000 1.021 12 V CA -0.910 61.463 62.300 0.121 0.000 0.848 12 V CB 1.562 33.431 31.823 0.078 0.000 0.998 12 V HN 0.981 nan 8.190 nan 0.000 0.424 13 S N 5.582 121.351 115.700 0.115 0.000 2.579 13 S HA 0.487 4.956 4.470 -0.002 0.000 0.275 13 S C 0.018 174.664 174.600 0.075 0.000 1.345 13 S CA -0.617 57.650 58.200 0.112 0.000 1.031 13 S CB 0.835 64.121 63.200 0.143 0.000 0.892 13 S HN 0.600 nan 8.310 nan 0.000 0.529 14 R N 2.128 122.670 120.500 0.071 0.000 2.564 14 R HA 0.303 4.642 4.340 -0.002 0.000 0.282 14 R C -2.406 173.922 176.300 0.046 0.000 1.573 14 R CA -1.975 54.155 56.100 0.050 0.000 1.588 14 R CB 0.369 30.699 30.300 0.050 0.000 1.154 14 R HN 0.524 nan 8.270 nan 0.000 0.606 15 P HA -0.087 nan 4.420 nan 0.000 0.219 15 P C 1.381 178.700 177.300 0.033 0.000 1.146 15 P CA 1.049 64.176 63.100 0.045 0.000 0.808 15 P CB 0.378 32.107 31.700 0.048 0.000 0.779 16 G N -1.134 107.681 108.800 0.025 0.000 2.422 16 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.218 16 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.218 16 G C 0.673 175.585 174.900 0.021 0.000 1.140 16 G CA 0.177 45.289 45.100 0.020 0.000 0.775 16 G HN 0.330 nan 8.290 nan 0.000 0.545 17 R N -2.042 118.472 120.500 0.024 0.000 2.979 17 R HA 0.464 4.803 4.340 -0.002 0.000 0.245 17 R C 0.030 176.347 176.300 0.029 0.000 1.104 17 R CA 0.240 56.354 56.100 0.024 0.000 1.056 17 R CB 0.112 30.423 30.300 0.019 0.000 1.265 17 R HN 1.026 nan 8.270 nan 0.000 0.470 18 G N 2.381 111.199 108.800 0.030 0.000 2.615 18 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 18 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 18 G C -0.892 174.035 174.900 0.045 0.000 1.339 18 G CA -0.093 45.028 45.100 0.035 0.000 0.884 18 G HN 0.647 nan 8.290 nan 0.000 0.559 19 E N 0.746 120.978 120.200 0.054 0.000 2.254 19 E HA 0.558 4.907 4.350 -0.002 0.000 0.258 19 E C -2.253 174.401 176.600 0.090 0.000 1.033 19 E CA -1.552 54.889 56.400 0.067 0.000 0.893 19 E CB 0.897 30.636 29.700 0.065 0.000 1.204 19 E HN 0.389 nan 8.360 nan 0.000 0.425 20 P HA 0.058 nan 4.420 nan 0.000 0.269 20 P C -0.844 176.564 177.300 0.180 0.000 1.215 20 P CA -0.257 62.931 63.100 0.146 0.000 0.780 20 P CB 0.483 32.292 31.700 0.183 0.000 0.898 21 R N 2.276 122.877 120.500 0.169 0.000 2.442 21 R HA 0.381 4.720 4.340 -0.002 0.000 0.291 21 R C -1.397 175.078 176.300 0.292 0.000 1.069 21 R CA 0.137 56.346 56.100 0.182 0.000 1.022 21 R CB -0.630 29.738 30.300 0.112 0.000 0.976 21 R HN 0.409 nan 8.270 nan 0.000 0.443 22 F N 5.948 125.995 119.950 0.161 0.000 2.536 22 F HA 0.568 5.094 4.527 -0.001 0.000 0.322 22 F C -1.388 174.553 175.800 0.236 0.000 1.144 22 F CA -1.012 57.118 58.000 0.218 0.000 0.924 22 F CB 1.082 40.225 39.000 0.237 0.000 1.181 22 F HN 0.436 nan 8.300 nan 0.000 0.438 23 I N 5.697 126.016 120.570 -0.419 0.000 2.499 23 I HA 0.698 4.867 4.170 -0.002 0.000 0.288 23 I C -0.816 174.984 176.117 -0.528 0.000 1.048 23 I CA -0.850 60.237 61.300 -0.355 0.000 1.062 23 I CB 1.949 39.866 38.000 -0.138 0.000 1.238 23 I HN 0.775 nan 8.210 nan 0.000 0.426 24 A N 6.193 128.762 122.820 -0.417 0.000 2.355 24 A HA 0.920 5.238 4.320 -0.002 0.000 0.317 24 A C -0.837 176.607 177.584 -0.233 0.000 1.094 24 A CA -0.589 51.224 52.037 -0.373 0.000 0.764 24 A CB 1.715 20.590 19.000 -0.208 0.000 1.230 24 A HN 0.610 nan 8.150 nan 0.000 0.448 25 V N -0.495 119.270 119.914 -0.248 0.000 2.841 25 V HA 0.964 5.083 4.120 -0.002 0.000 0.310 25 V C 0.029 176.010 176.094 -0.189 0.000 1.090 25 V CA -0.108 62.066 62.300 -0.210 0.000 0.930 25 V CB 1.426 33.148 31.823 -0.167 0.000 1.014 25 V HN 1.483 nan 8.190 nan 0.000 0.425 26 G N 2.219 110.744 108.800 -0.458 0.000 2.452 26 G HA2 0.717 4.676 3.960 -0.002 0.000 0.324 26 G HA3 0.717 4.676 3.960 -0.002 0.000 0.324 26 G C -1.903 172.679 174.900 -0.530 0.000 1.214 26 G CA -0.677 43.996 45.100 -0.712 0.000 0.947 26 G HN 0.688 nan 8.290 nan 0.000 0.478 27 Y N 0.269 120.614 120.300 0.076 0.000 2.499 27 Y HA 0.521 5.070 4.550 -0.003 0.000 0.347 27 Y C -0.081 176.092 175.900 0.454 0.000 0.987 27 Y CA -0.816 57.503 58.100 0.366 0.000 1.044 27 Y CB 2.883 41.509 38.460 0.277 0.000 1.245 27 Y HN 0.360 nan 8.280 nan 0.000 0.461 28 V N 4.172 124.428 119.914 0.570 0.000 2.384 28 V HA 0.277 4.396 4.120 -0.002 0.000 0.287 28 V C -0.242 176.075 176.094 0.372 0.000 1.020 28 V CA -0.717 61.778 62.300 0.325 0.000 0.850 28 V CB 0.857 32.736 31.823 0.093 0.000 0.987 28 V HN 0.973 nan 8.190 nan 0.000 0.436 29 D N 3.474 124.057 120.400 0.306 0.000 3.574 29 D HA -0.238 4.401 4.640 -0.002 0.000 0.153 29 D C 0.458 176.933 176.300 0.292 0.000 0.965 29 D CA 1.726 55.883 54.000 0.262 0.000 1.047 29 D CB -0.288 40.689 40.800 0.295 0.000 0.492 29 D HN 0.704 nan 8.370 nan 0.000 0.492 30 D N 0.619 121.201 120.400 0.305 0.000 2.460 30 D HA 0.157 4.796 4.640 -0.002 0.000 0.229 30 D C -0.324 176.397 176.300 0.701 0.000 1.170 30 D CA 0.394 54.607 54.000 0.355 0.000 0.827 30 D CB 0.102 40.945 40.800 0.072 0.000 0.973 30 D HN 0.044 nan 8.370 nan 0.000 0.496 31 T N 0.917 115.891 114.554 0.700 0.000 2.772 31 T HA 0.162 4.511 4.350 -0.002 0.000 0.288 31 T C 0.063 175.024 174.700 0.435 0.000 0.994 31 T CA -0.553 61.889 62.100 0.570 0.000 0.951 31 T CB 2.246 71.425 68.868 0.520 0.000 0.933 31 T HN -0.010 nan 8.240 nan 0.000 0.447 32 Q N 2.592 122.451 119.800 0.098 0.000 2.337 32 Q HA 0.229 4.568 4.340 -0.002 0.000 0.270 32 Q C -0.062 175.868 176.000 -0.116 0.000 1.002 32 Q CA 0.042 55.593 55.803 -0.421 0.000 0.888 32 Q CB 0.306 28.707 28.738 -0.563 0.000 1.222 32 Q HN 0.827 nan 8.270 nan 0.000 0.400 33 F N 2.596 122.346 119.950 -0.333 0.000 2.819 33 F HA 0.313 4.839 4.527 -0.002 0.000 0.325 33 F C -0.540 175.084 175.800 -0.292 0.000 1.041 33 F CA -0.323 57.436 58.000 -0.402 0.000 1.184 33 F CB 0.351 39.013 39.000 -0.564 0.000 1.019 33 F HN 0.202 nan 8.300 nan 0.000 0.590 34 V N 0.489 119.911 119.914 -0.819 0.000 3.114 34 V HA 0.867 4.985 4.120 -0.002 0.000 0.308 34 V C -0.955 174.935 176.094 -0.340 0.000 1.168 34 V CA -1.216 60.814 62.300 -0.451 0.000 1.015 34 V CB 1.935 33.524 31.823 -0.390 0.000 1.050 34 V HN 0.575 nan 8.190 nan 0.000 0.433 35 R N 1.558 121.968 120.500 -0.150 0.000 2.710 35 R HA 0.834 5.173 4.340 -0.002 0.000 0.270 35 R C -2.153 174.176 176.300 0.048 0.000 1.021 35 R CA -0.655 55.383 56.100 -0.102 0.000 0.889 35 R CB 2.056 32.269 30.300 -0.146 0.000 1.243 35 R HN 0.856 nan 8.270 nan 0.000 0.464 36 F N 1.412 121.307 119.950 -0.092 0.000 2.561 36 F HA 0.486 5.012 4.527 -0.001 0.000 0.313 36 F C -1.590 174.181 175.800 -0.049 0.000 1.126 36 F CA -0.570 57.419 58.000 -0.018 0.000 0.918 36 F CB 2.341 41.395 39.000 0.089 0.000 1.199 36 F HN 0.714 nan 8.300 nan 0.000 0.444 37 D N 2.635 122.699 120.400 -0.559 0.000 2.696 37 D HA 0.186 4.824 4.640 -0.002 0.000 0.251 37 D C 0.509 176.541 176.300 -0.447 0.000 1.188 37 D CA -0.087 53.728 54.000 -0.310 0.000 0.876 37 D CB 2.201 42.876 40.800 -0.209 0.000 1.334 37 D HN 0.536 nan 8.370 nan 0.000 0.540 38 S N 2.533 118.212 115.700 -0.036 0.000 2.419 38 S HA -0.173 4.296 4.470 -0.002 0.000 0.235 38 S C 1.047 175.635 174.600 -0.021 0.000 1.019 38 S CA 0.894 59.148 58.200 0.089 0.000 0.982 38 S CB 0.061 63.460 63.200 0.332 0.000 0.789 38 S HN 0.408 nan 8.310 nan 0.000 0.490 39 D N 2.047 122.420 120.400 -0.046 0.000 2.347 39 D HA 0.393 5.032 4.640 -0.002 0.000 0.213 39 D C 0.937 177.184 176.300 -0.089 0.000 0.985 39 D CA 0.671 54.644 54.000 -0.045 0.000 0.879 39 D CB -0.112 40.670 40.800 -0.031 0.000 0.919 39 D HN 0.614 nan 8.370 nan 0.000 0.526 40 A N 0.085 122.809 122.820 -0.160 0.000 2.296 40 A HA 0.567 4.886 4.320 -0.002 0.000 0.264 40 A C 1.389 178.887 177.584 -0.144 0.000 1.097 40 A CA 0.314 52.252 52.037 -0.165 0.000 0.811 40 A CB 0.656 19.520 19.000 -0.226 0.000 1.072 40 A HN 0.113 nan 8.150 nan 0.000 0.495 41 A N 0.001 122.752 122.820 -0.114 0.000 1.975 41 A HA 0.078 4.397 4.320 -0.002 0.000 0.215 41 A C 2.324 179.862 177.584 -0.077 0.000 1.170 41 A CA 1.736 53.725 52.037 -0.080 0.000 0.656 41 A CB -0.958 18.005 19.000 -0.063 0.000 0.821 41 A HN 1.565 nan 8.150 nan 0.000 0.449 42 S N -1.397 114.242 115.700 -0.101 0.000 2.402 42 S HA -0.177 4.291 4.470 -0.002 0.000 0.229 42 S C 0.920 175.501 174.600 -0.032 0.000 1.021 42 S CA 1.203 59.360 58.200 -0.073 0.000 0.974 42 S CB -0.315 62.829 63.200 -0.093 0.000 0.800 42 S HN 0.506 nan 8.310 nan 0.000 0.484 43 Q N 0.269 120.023 119.800 -0.077 0.000 2.481 43 Q HA -0.150 4.189 4.340 -0.002 0.000 0.272 43 Q C -0.471 175.700 176.000 0.285 0.000 1.157 43 Q CA 1.073 56.911 55.803 0.059 0.000 0.935 43 Q CB -1.662 27.145 28.738 0.115 0.000 1.338 43 Q HN 0.766 nan 8.270 nan 0.000 0.494 44 R N -0.729 119.890 120.500 0.198 0.000 2.837 44 R HA 0.584 4.923 4.340 -0.002 0.000 0.271 44 R C 0.068 176.605 176.300 0.395 0.000 0.993 44 R CA -1.294 54.988 56.100 0.303 0.000 0.931 44 R CB 0.872 31.254 30.300 0.137 0.000 1.206 44 R HN 0.068 nan 8.270 nan 0.000 0.474 45 M N 1.842 121.703 119.600 0.434 0.000 2.248 45 M HA 0.035 4.514 4.480 -0.002 0.000 0.345 45 M C -0.736 175.717 176.300 0.256 0.000 1.243 45 M CA 1.222 56.759 55.300 0.395 0.000 1.090 45 M CB 0.305 33.125 32.600 0.367 0.000 1.683 45 M HN 0.406 nan 8.290 nan 0.000 0.450 46 E N 5.850 126.120 120.200 0.116 0.000 2.256 46 E HA 0.536 4.884 4.350 -0.002 0.000 0.267 46 E C -2.558 173.985 176.600 -0.094 0.000 0.892 46 E CA -2.171 54.148 56.400 -0.135 0.000 0.775 46 E CB 1.265 30.874 29.700 -0.150 0.000 1.207 46 E HN 0.432 nan 8.360 nan 0.000 0.420 47 P HA 0.197 nan 4.420 nan 0.000 0.279 47 P C -0.176 177.031 177.300 -0.154 0.000 1.239 47 P CA -0.398 62.645 63.100 -0.095 0.000 0.789 47 P CB 0.868 32.455 31.700 -0.187 0.000 0.933 48 R N 0.594 120.988 120.500 -0.176 0.000 2.549 48 R HA 0.508 4.847 4.340 -0.002 0.000 0.361 48 R C -0.149 176.012 176.300 -0.232 0.000 0.969 48 R CA -0.234 55.747 56.100 -0.198 0.000 1.158 48 R CB 0.625 30.800 30.300 -0.208 0.000 1.456 48 R HN 0.549 nan 8.270 nan 0.000 0.540 49 A N 0.690 123.298 122.820 -0.353 0.000 2.449 49 A HA 0.634 4.953 4.320 -0.002 0.000 0.302 49 A C -2.233 175.035 177.584 -0.525 0.000 1.048 49 A CA -1.285 50.451 52.037 -0.503 0.000 0.708 49 A CB 1.898 20.370 19.000 -0.880 0.000 1.274 49 A HN -0.191 nan 8.150 nan 0.000 0.410 50 P HA -0.153 nan 4.420 nan 0.000 0.215 50 P C 1.354 178.593 177.300 -0.102 0.000 1.153 50 P CA 1.710 64.725 63.100 -0.141 0.000 0.853 50 P CB -0.086 31.608 31.700 -0.010 0.000 0.788 51 W N -1.332 119.979 121.300 0.019 0.000 2.611 51 W HA 0.068 4.727 4.660 -0.002 0.000 0.251 51 W C 1.151 177.675 176.519 0.009 0.000 1.265 51 W CA -0.045 57.308 57.345 0.012 0.000 1.295 51 W CB -1.258 28.197 29.460 -0.008 0.000 1.129 51 W HN -0.065 nan 8.180 nan 0.000 0.630 52 I N 1.578 121.976 120.570 -0.286 0.000 3.427 52 I HA -0.042 4.127 4.170 -0.002 0.000 0.288 52 I C 2.190 178.391 176.117 0.139 0.000 1.249 52 I CA 0.930 62.156 61.300 -0.124 0.000 1.421 52 I CB -0.270 37.587 38.000 -0.238 0.000 1.086 52 I HN -0.134 nan 8.210 nan 0.000 0.448 53 E N 0.246 120.509 120.200 0.105 0.000 2.333 53 E HA -0.270 4.079 4.350 -0.002 0.000 0.198 53 E C 1.768 178.498 176.600 0.216 0.000 1.007 53 E CA 1.085 57.590 56.400 0.174 0.000 0.845 53 E CB -0.091 29.627 29.700 0.029 0.000 0.766 53 E HN 0.708 nan 8.360 nan 0.000 0.507 54 Q N 0.820 120.720 119.800 0.166 0.000 2.435 54 Q HA -0.003 4.335 4.340 -0.002 0.000 0.207 54 Q C 0.250 176.345 176.000 0.158 0.000 0.956 54 Q CA 0.425 56.319 55.803 0.151 0.000 0.917 54 Q CB 0.037 28.852 28.738 0.128 0.000 0.997 54 Q HN 0.023 nan 8.270 nan 0.000 0.497 55 E N 1.841 122.118 120.200 0.129 0.000 2.413 55 E HA 0.131 4.479 4.350 -0.002 0.000 0.263 55 E C 0.306 177.049 176.600 0.238 0.000 1.015 55 E CA 0.614 57.010 56.400 -0.006 0.000 0.916 55 E CB 0.680 29.979 29.700 -0.669 0.000 0.947 55 E HN 0.367 nan 8.360 nan 0.000 0.440 56 G N 2.389 111.309 108.800 0.199 0.000 2.525 56 G HA2 0.214 4.172 3.960 -0.002 0.000 0.287 56 G HA3 0.214 4.172 3.960 -0.002 0.000 0.287 56 G C -1.676 173.443 174.900 0.365 0.000 1.350 56 G CA -0.917 44.345 45.100 0.271 0.000 1.039 56 G HN 0.279 nan 8.290 nan 0.000 0.513 57 P HA -0.034 nan 4.420 nan 0.000 0.217 57 P C 1.361 178.810 177.300 0.249 0.000 1.150 57 P CA 1.147 64.430 63.100 0.305 0.000 0.832 57 P CB 0.228 32.046 31.700 0.197 0.000 0.787 58 E N -1.588 118.730 120.200 0.197 0.000 2.085 58 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 58 E C 1.960 178.649 176.600 0.149 0.000 0.994 58 E CA 1.118 57.613 56.400 0.158 0.000 0.801 58 E CB -1.066 28.724 29.700 0.150 0.000 0.743 58 E HN 0.348 nan 8.360 nan 0.000 0.453 59 Y N -0.635 119.669 120.300 0.007 0.000 2.114 59 Y HA -0.250 4.299 4.550 -0.002 0.000 0.284 59 Y C 1.691 177.439 175.900 -0.254 0.000 1.143 59 Y CA 1.725 59.722 58.100 -0.172 0.000 1.135 59 Y CB -0.318 37.919 38.460 -0.373 0.000 0.980 59 Y HN 0.068 nan 8.280 nan 0.000 0.499 60 W N 0.598 122.018 121.300 0.200 0.000 2.388 60 W HA -0.138 4.521 4.660 -0.002 0.000 0.294 60 W C 2.294 178.814 176.519 0.001 0.000 1.212 60 W CA 1.357 58.751 57.345 0.081 0.000 1.271 60 W CB -0.655 28.892 29.460 0.145 0.000 1.126 60 W HN 0.197 nan 8.180 nan 0.000 0.535 61 D N -0.420 120.107 120.400 0.212 0.000 2.097 61 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 61 D C 2.463 178.781 176.300 0.031 0.000 0.989 61 D CA 2.183 56.254 54.000 0.118 0.000 0.827 61 D CB -0.691 40.173 40.800 0.107 0.000 0.966 61 D HN 0.023 nan 8.370 nan 0.000 0.456 62 G N -0.179 108.605 108.800 -0.026 0.000 2.418 62 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 62 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 62 G C 1.579 176.384 174.900 -0.157 0.000 1.158 62 G CA 0.545 45.600 45.100 -0.075 0.000 0.771 62 G HN 0.197 nan 8.290 nan 0.000 0.545 63 E N 0.465 120.485 120.200 -0.299 0.000 2.150 63 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 63 E C 2.742 179.258 176.600 -0.139 0.000 0.985 63 E CA 1.075 57.281 56.400 -0.323 0.000 0.814 63 E CB -0.638 28.727 29.700 -0.559 0.000 0.752 63 E HN 0.318 nan 8.360 nan 0.000 0.466 64 T N 1.157 115.693 114.554 -0.031 0.000 2.737 64 T HA -0.149 4.200 4.350 -0.002 0.000 0.265 64 T C 1.956 176.616 174.700 -0.066 0.000 1.038 64 T CA 1.405 63.514 62.100 0.014 0.000 1.144 64 T CB -0.079 68.858 68.868 0.115 0.000 0.866 64 T HN 0.154 nan 8.240 nan 0.000 0.434 65 R N 1.149 121.620 120.500 -0.050 0.000 2.080 65 R HA -0.112 4.227 4.340 -0.002 0.000 0.236 65 R C 2.298 178.545 176.300 -0.090 0.000 1.137 65 R CA 1.633 57.697 56.100 -0.059 0.000 0.943 65 R CB -0.078 30.201 30.300 -0.036 0.000 0.846 65 R HN 0.309 nan 8.270 nan 0.000 0.431 66 K N -0.291 120.055 120.400 -0.090 0.000 2.057 66 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 66 K C 2.022 178.592 176.600 -0.050 0.000 1.050 66 K CA 1.307 57.560 56.287 -0.055 0.000 0.935 66 K CB -0.223 32.236 32.500 -0.067 0.000 0.715 66 K HN 0.060 nan 8.250 nan 0.000 0.439 67 V N 1.917 121.718 119.914 -0.189 0.000 2.515 67 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 67 V C 1.806 177.673 176.094 -0.379 0.000 1.058 67 V CA 1.728 63.872 62.300 -0.259 0.000 1.064 67 V CB -0.198 31.471 31.823 -0.256 0.000 0.675 67 V HN 0.266 nan 8.190 nan 0.000 0.461 68 K N -0.086 120.070 120.400 -0.408 0.000 2.097 68 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 68 K C 2.243 178.657 176.600 -0.310 0.000 1.049 68 K CA 1.353 57.397 56.287 -0.406 0.000 0.933 68 K CB -0.386 31.968 32.500 -0.242 0.000 0.717 68 K HN 0.540 nan 8.250 nan 0.000 0.442 69 A N 1.187 123.892 122.820 -0.192 0.000 1.902 69 A HA -0.206 4.112 4.320 -0.002 0.000 0.217 69 A C 1.710 179.163 177.584 -0.219 0.000 1.181 69 A CA 1.613 53.550 52.037 -0.167 0.000 0.623 69 A CB -0.759 18.170 19.000 -0.119 0.000 0.818 69 A HN 0.275 nan 8.150 nan 0.000 0.443 70 H N -0.521 118.330 119.070 -0.365 0.000 2.319 70 H HA -0.110 4.444 4.556 -0.002 0.000 0.299 70 H C 2.652 177.573 175.328 -0.678 0.000 1.092 70 H CA 1.773 57.547 56.048 -0.458 0.000 1.302 70 H CB -0.373 29.113 29.762 -0.461 0.000 1.373 70 H HN 0.520 nan 8.280 nan 0.000 0.497 71 S N -0.269 114.862 115.700 -0.948 0.000 2.359 71 S HA -0.211 4.258 4.470 -0.002 0.000 0.224 71 S C 2.023 176.338 174.600 -0.474 0.000 1.035 71 S CA 1.306 58.725 58.200 -1.301 0.000 1.018 71 S CB -0.029 62.291 63.200 -1.466 0.000 0.876 71 S HN 0.363 nan 8.310 nan 0.000 0.448 72 Q N 0.408 120.017 119.800 -0.319 0.000 2.119 72 Q HA -0.021 4.317 4.340 -0.002 0.000 0.201 72 Q C 2.398 178.349 176.000 -0.081 0.000 0.972 72 Q CA 1.629 57.340 55.803 -0.153 0.000 0.847 72 Q CB -1.395 27.266 28.738 -0.129 0.000 0.903 72 Q HN 0.569 nan 8.270 nan 0.000 0.433 73 T N 0.525 115.023 114.554 -0.093 0.000 2.684 73 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 73 T C 1.640 176.428 174.700 0.147 0.000 1.036 73 T CA 1.311 63.408 62.100 -0.005 0.000 1.148 73 T CB -0.306 68.528 68.868 -0.056 0.000 0.863 73 T HN 0.475 nan 8.240 nan 0.000 0.436 74 H N 0.235 119.312 119.070 0.011 0.000 2.387 74 H HA -0.005 4.549 4.556 -0.002 0.000 0.299 74 H C 2.767 178.150 175.328 0.091 0.000 1.090 74 H CA 1.095 57.224 56.048 0.134 0.000 1.332 74 H CB 0.074 29.971 29.762 0.224 0.000 1.386 74 H HN 0.179 nan 8.280 nan 0.000 0.516 75 R N 1.050 121.645 120.500 0.158 0.000 2.083 75 R HA -0.126 4.213 4.340 -0.002 0.000 0.237 75 R C 2.225 178.557 176.300 0.054 0.000 1.137 75 R CA 1.504 57.659 56.100 0.091 0.000 0.951 75 R CB -0.272 30.051 30.300 0.039 0.000 0.851 75 R HN 0.076 nan 8.270 nan 0.000 0.434 76 V N 1.732 121.664 119.914 0.030 0.000 2.343 76 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 76 V C 1.740 177.822 176.094 -0.021 0.000 1.051 76 V CA 2.119 64.417 62.300 -0.003 0.000 1.036 76 V CB -0.550 31.265 31.823 -0.013 0.000 0.654 76 V HN 0.373 nan 8.190 nan 0.000 0.451 77 D N 0.068 120.478 120.400 0.016 0.000 2.149 77 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 77 D C 2.109 178.361 176.300 -0.079 0.000 0.990 77 D CA 1.142 55.131 54.000 -0.019 0.000 0.839 77 D CB -0.286 40.572 40.800 0.097 0.000 0.948 77 D HN 0.343 nan 8.370 nan 0.000 0.460 78 L N 0.351 121.577 121.223 0.005 0.000 2.046 78 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 78 L C 2.534 179.378 176.870 -0.042 0.000 1.077 78 L CA 1.535 56.394 54.840 0.032 0.000 0.747 78 L CB -0.566 41.561 42.059 0.113 0.000 0.896 78 L HN 0.101 nan 8.230 nan 0.000 0.432 79 G N -1.385 107.382 108.800 -0.055 0.000 2.402 79 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.216 79 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.216 79 G C 1.570 176.358 174.900 -0.188 0.000 1.162 79 G CA 1.120 46.169 45.100 -0.085 0.000 0.777 79 G HN 0.275 nan 8.290 nan 0.000 0.539 80 T N 1.353 115.750 114.554 -0.263 0.000 2.708 80 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 80 T C 2.322 176.560 174.700 -0.771 0.000 1.037 80 T CA 0.969 62.772 62.100 -0.494 0.000 1.146 80 T CB -0.182 68.397 68.868 -0.481 0.000 0.865 80 T HN 0.050 nan 8.240 nan 0.000 0.435 81 L N 0.777 121.631 121.223 -0.615 0.000 2.093 81 L HA 0.120 4.459 4.340 -0.002 0.000 0.208 81 L C 2.538 179.217 176.870 -0.319 0.000 1.085 81 L CA 1.353 55.831 54.840 -0.602 0.000 0.755 81 L CB -0.695 40.821 42.059 -0.905 0.000 0.904 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 R N -0.412 119.942 120.500 -0.242 0.000 2.103 82 R HA -0.190 4.149 4.340 -0.002 0.000 0.242 82 R C 2.160 178.421 176.300 -0.066 0.000 1.142 82 R CA 1.650 57.683 56.100 -0.112 0.000 0.960 82 R CB -0.606 29.637 30.300 -0.095 0.000 0.858 82 R HN 0.447 nan 8.270 nan 0.000 0.439 83 G N -0.551 108.160 108.800 -0.149 0.000 2.402 83 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.216 83 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.216 83 G C 0.938 175.827 174.900 -0.019 0.000 1.162 83 G CA 0.483 45.524 45.100 -0.098 0.000 0.777 83 G HN 0.292 nan 8.290 nan 0.000 0.539 84 Y N -0.053 120.145 120.300 -0.170 0.000 2.207 84 Y HA -0.049 4.500 4.550 -0.002 0.000 0.287 84 Y C 2.100 177.813 175.900 -0.311 0.000 1.156 84 Y CA 0.115 58.042 58.100 -0.288 0.000 1.182 84 Y CB -0.765 37.416 38.460 -0.466 0.000 0.979 84 Y HN 0.299 nan 8.280 nan 0.000 0.521 85 Y N -0.192 120.165 120.300 0.094 0.000 2.461 85 Y HA 0.111 4.660 4.550 -0.002 0.000 0.277 85 Y C 1.021 176.950 175.900 0.048 0.000 1.182 85 Y CA -0.231 57.912 58.100 0.072 0.000 1.276 85 Y CB -0.598 37.912 38.460 0.083 0.000 1.087 85 Y HN 0.091 nan 8.280 nan 0.000 0.519 86 N N 1.370 120.149 118.700 0.130 0.000 2.727 86 N HA -0.248 4.490 4.740 -0.002 0.000 0.249 86 N C -0.694 174.873 175.510 0.095 0.000 1.048 86 N CA 0.617 53.720 53.050 0.089 0.000 0.714 86 N CB -0.885 37.649 38.487 0.078 0.000 0.959 86 N HN 0.502 nan 8.380 nan 0.000 0.544 87 Q N -0.397 119.459 119.800 0.092 0.000 2.205 87 Q HA 0.416 4.755 4.340 -0.002 0.000 0.249 87 Q C 0.214 176.256 176.000 0.070 0.000 0.948 87 Q CA -0.568 55.285 55.803 0.083 0.000 0.895 87 Q CB 1.303 30.064 28.738 0.040 0.000 1.249 87 Q HN 0.362 nan 8.270 nan 0.000 0.458 88 S N 0.224 115.982 115.700 0.097 0.000 2.579 88 S HA -0.060 4.409 4.470 -0.002 0.000 0.275 88 S C 0.742 175.401 174.600 0.099 0.000 1.345 88 S CA -0.075 58.178 58.200 0.087 0.000 1.031 88 S CB 0.784 64.037 63.200 0.088 0.000 0.892 88 S HN 0.746 nan 8.310 nan 0.000 0.529 89 E N 2.194 122.437 120.200 0.072 0.000 2.511 89 E HA 0.093 4.442 4.350 -0.002 0.000 0.196 89 E C 1.569 178.218 176.600 0.081 0.000 1.066 89 E CA 0.614 57.057 56.400 0.071 0.000 0.871 89 E CB -0.229 29.498 29.700 0.045 0.000 0.863 89 E HN 0.755 nan 8.360 nan 0.000 0.520 90 A N 0.283 123.151 122.820 0.080 0.000 2.081 90 A HA 0.215 4.534 4.320 -0.002 0.000 0.214 90 A C 1.258 178.873 177.584 0.052 0.000 1.158 90 A CA 0.645 52.717 52.037 0.058 0.000 0.724 90 A CB 0.078 19.103 19.000 0.042 0.000 0.826 90 A HN 0.245 nan 8.150 nan 0.000 0.463 91 G N -0.658 108.193 108.800 0.085 0.000 2.412 91 G HA2 0.432 4.391 3.960 -0.002 0.000 0.318 91 G HA3 0.432 4.391 3.960 -0.002 0.000 0.318 91 G C -0.190 174.669 174.900 -0.069 0.000 1.146 91 G CA 0.188 45.274 45.100 -0.023 0.000 0.882 91 G HN 0.209 nan 8.290 nan 0.000 0.501 92 S N 0.101 115.678 115.700 -0.205 0.000 2.537 92 S HA 0.486 4.955 4.470 -0.002 0.000 0.275 92 S C -0.336 173.994 174.600 -0.449 0.000 1.272 92 S CA -0.632 57.466 58.200 -0.170 0.000 1.050 92 S CB 0.175 63.313 63.200 -0.104 0.000 0.961 92 S HN 0.579 nan 8.310 nan 0.000 0.496 93 H N 1.545 120.598 119.070 -0.029 0.000 2.949 93 H HA 0.485 5.041 4.556 -0.002 0.000 0.356 93 H C -0.768 174.508 175.328 -0.087 0.000 1.212 93 H CA -0.650 55.329 56.048 -0.115 0.000 1.136 93 H CB 1.943 31.661 29.762 -0.073 0.000 1.869 93 H HN 0.540 nan 8.280 nan 0.000 0.556 94 T N 1.822 116.332 114.554 -0.072 0.000 2.861 94 T HA 0.402 4.751 4.350 -0.002 0.000 0.287 94 T C -0.213 174.463 174.700 -0.040 0.000 1.003 94 T CA -0.801 61.278 62.100 -0.034 0.000 0.977 94 T CB 1.620 70.447 68.868 -0.068 0.000 0.996 94 T HN 0.451 nan 8.240 nan 0.000 0.448 95 V N 1.309 121.230 119.914 0.012 0.000 2.555 95 V HA 0.768 4.887 4.120 -0.002 0.000 0.302 95 V C -0.920 175.110 176.094 -0.107 0.000 1.038 95 V CA -0.935 61.274 62.300 -0.151 0.000 0.887 95 V CB 1.689 33.340 31.823 -0.287 0.000 0.991 95 V HN 0.867 nan 8.190 nan 0.000 0.434 96 Q N 2.666 122.357 119.800 -0.182 0.000 2.375 96 Q HA 0.684 5.023 4.340 -0.002 0.000 0.271 96 Q C -0.951 175.121 176.000 0.121 0.000 1.074 96 Q CA -0.703 55.140 55.803 0.067 0.000 0.808 96 Q CB 3.314 32.109 28.738 0.095 0.000 1.327 96 Q HN 0.841 nan 8.270 nan 0.000 0.441 97 R N 2.394 123.157 120.500 0.439 0.000 2.621 97 R HA 0.606 4.945 4.340 -0.002 0.000 0.284 97 R C -1.719 174.857 176.300 0.460 0.000 0.998 97 R CA -0.575 55.861 56.100 0.559 0.000 0.895 97 R CB 1.650 32.431 30.300 0.801 0.000 1.195 97 R HN 0.600 nan 8.270 nan 0.000 0.450 98 M N 5.275 125.023 119.600 0.247 0.000 2.326 98 M HA 0.341 4.820 4.480 -0.002 0.000 0.292 98 M C -2.101 174.297 176.300 0.163 0.000 1.081 98 M CA -0.622 54.684 55.300 0.011 0.000 0.919 98 M CB 1.827 34.333 32.600 -0.156 0.000 1.634 98 M HN 0.733 nan 8.290 nan 0.000 0.451 99 Y N 1.720 122.151 120.300 0.218 0.000 2.625 99 Y HA 0.954 5.503 4.550 -0.001 0.000 0.338 99 Y C -0.512 175.576 175.900 0.313 0.000 1.123 99 Y CA -0.522 57.770 58.100 0.320 0.000 1.046 99 Y CB 1.137 39.837 38.460 0.400 0.000 1.299 99 Y HN 0.933 nan 8.280 nan 0.000 0.464 100 G N -0.701 108.311 108.800 0.354 0.000 2.327 100 G HA2 0.484 4.442 3.960 -0.002 0.000 0.291 100 G HA3 0.484 4.442 3.960 -0.002 0.000 0.291 100 G C -1.689 172.913 174.900 -0.497 0.000 1.290 100 G CA -0.426 44.757 45.100 0.139 0.000 0.857 100 G HN 1.678 nan 8.290 nan 0.000 0.520 101 c N -0.892 117.591 118.600 -0.196 0.000 2.994 101 c HA 0.898 5.467 4.570 -0.002 0.000 0.305 101 c C -1.370 172.736 174.090 0.026 0.000 1.251 101 c CA -1.233 55.009 56.329 -0.144 0.000 1.478 101 c CB 1.689 44.236 42.510 0.062 0.000 1.922 101 c HN 0.748 nan 8.230 nan 0.000 0.472 102 D N 1.034 121.433 120.400 -0.003 0.000 2.342 102 D HA 0.689 5.328 4.640 -0.002 0.000 0.243 102 D C -0.181 176.068 176.300 -0.086 0.000 1.019 102 D CA -0.093 53.919 54.000 0.020 0.000 0.864 102 D CB 2.161 42.986 40.800 0.042 0.000 1.315 102 D HN 0.944 nan 8.370 nan 0.000 0.468 103 V N -1.626 118.281 119.914 -0.012 0.000 3.001 103 V HA 0.963 5.082 4.120 -0.002 0.000 0.314 103 V C 0.528 176.657 176.094 0.057 0.000 1.099 103 V CA -0.763 61.544 62.300 0.012 0.000 0.989 103 V CB 1.549 33.409 31.823 0.062 0.000 1.040 103 V HN 0.510 nan 8.190 nan 0.000 0.434 104 G N 0.928 109.776 108.800 0.081 0.000 2.510 104 G HA2 0.403 4.362 3.960 -0.002 0.000 0.280 104 G HA3 0.403 4.362 3.960 -0.002 0.000 0.280 104 G C 0.796 175.815 174.900 0.198 0.000 1.386 104 G CA 0.139 45.291 45.100 0.088 0.000 1.047 104 G HN 0.967 nan 8.290 nan 0.000 0.527 105 S N 0.379 116.165 115.700 0.142 0.000 2.419 105 S HA -0.139 4.330 4.470 -0.002 0.000 0.235 105 S C 1.830 176.526 174.600 0.159 0.000 1.019 105 S CA 1.728 60.029 58.200 0.169 0.000 0.982 105 S CB -0.228 63.013 63.200 0.069 0.000 0.789 105 S HN 0.771 nan 8.310 nan 0.000 0.490 106 D N -1.256 119.220 120.400 0.126 0.000 2.349 106 D HA -0.096 4.543 4.640 -0.002 0.000 0.224 106 D C -0.125 176.296 176.300 0.203 0.000 1.029 106 D CA -0.030 54.008 54.000 0.063 0.000 0.879 106 D CB -0.453 40.375 40.800 0.046 0.000 0.906 106 D HN 0.389 nan 8.370 nan 0.000 0.528 107 W N 0.572 121.900 121.300 0.047 0.000 3.105 107 W HA -0.225 4.434 4.660 -0.002 0.000 0.308 107 W C -0.268 176.277 176.519 0.043 0.000 1.182 107 W CA -0.611 56.763 57.345 0.048 0.000 0.612 107 W CB -2.487 26.986 29.460 0.022 0.000 2.238 107 W HN 0.079 nan 8.180 nan 0.000 1.307 108 R N 0.205 120.847 120.500 0.238 0.000 2.486 108 R HA 0.425 4.764 4.340 -0.002 0.000 0.286 108 R C 0.349 176.747 176.300 0.164 0.000 0.999 108 R CA -1.164 55.043 56.100 0.179 0.000 0.993 108 R CB 0.576 30.959 30.300 0.137 0.000 1.084 108 R HN -0.145 nan 8.270 nan 0.000 0.487 109 F N 2.352 122.327 119.950 0.042 0.000 2.623 109 F HA -0.158 4.368 4.527 -0.002 0.000 0.386 109 F C 0.519 176.342 175.800 0.038 0.000 1.068 109 F CA 0.428 58.443 58.000 0.025 0.000 1.265 109 F CB 0.461 39.461 39.000 0.000 0.000 1.026 109 F HN 0.381 nan 8.300 nan 0.000 0.568 110 L N 5.214 125.951 121.223 -0.809 0.000 2.526 110 L HA 0.418 4.756 4.340 -0.002 0.000 0.210 110 L C 0.136 176.475 176.870 -0.886 0.000 1.048 110 L CA 0.721 55.209 54.840 -0.586 0.000 0.852 110 L CB -0.178 41.721 42.059 -0.267 0.000 1.128 110 L HN 0.743 nan 8.230 nan 0.000 0.482 111 R N -1.511 118.258 120.500 -1.219 0.000 2.634 111 R HA 0.540 4.879 4.340 -0.002 0.000 0.263 111 R C -1.327 174.827 176.300 -0.244 0.000 1.060 111 R CA -0.150 55.648 56.100 -0.504 0.000 0.898 111 R CB 1.264 31.512 30.300 -0.087 0.000 1.253 111 R HN 0.129 nan 8.270 nan 0.000 0.461 112 G N 1.850 110.765 108.800 0.191 0.000 2.574 112 G HA2 0.716 4.675 3.960 -0.002 0.000 0.299 112 G HA3 0.716 4.675 3.960 -0.002 0.000 0.299 112 G C -1.920 173.057 174.900 0.129 0.000 1.298 112 G CA -0.638 44.518 45.100 0.093 0.000 0.952 112 G HN 0.507 nan 8.290 nan 0.000 0.477 113 Y N -1.106 119.356 120.300 0.271 0.000 2.592 113 Y HA 0.761 5.310 4.550 -0.002 0.000 0.334 113 Y C -1.035 175.097 175.900 0.387 0.000 1.136 113 Y CA -1.488 56.769 58.100 0.262 0.000 1.042 113 Y CB 1.960 40.537 38.460 0.195 0.000 1.325 113 Y HN 0.723 nan 8.280 nan 0.000 0.457 114 H N 1.858 121.188 119.070 0.433 0.000 3.240 114 H HA 0.402 4.957 4.556 -0.002 0.000 0.329 114 H C -2.026 173.592 175.328 0.483 0.000 1.024 114 H CA -0.434 55.894 56.048 0.466 0.000 1.487 114 H CB 1.687 31.663 29.762 0.356 0.000 1.909 114 H HN 1.015 nan 8.280 nan 0.000 0.465 115 Q N 3.589 123.551 119.800 0.270 0.000 2.375 115 Q HA 0.364 4.703 4.340 -0.002 0.000 0.271 115 Q C -1.635 174.599 176.000 0.391 0.000 1.074 115 Q CA -1.031 54.991 55.803 0.366 0.000 0.808 115 Q CB 3.270 32.176 28.738 0.280 0.000 1.327 115 Q HN 0.458 nan 8.270 nan 0.000 0.441 116 Y N 0.324 120.816 120.300 0.319 0.000 2.457 116 Y HA 0.716 5.265 4.550 -0.002 0.000 0.343 116 Y C -1.501 174.589 175.900 0.316 0.000 0.994 116 Y CA -0.787 57.504 58.100 0.318 0.000 1.031 116 Y CB 1.930 40.660 38.460 0.450 0.000 1.246 116 Y HN 0.733 nan 8.280 nan 0.000 0.449 117 A N 4.247 127.019 122.820 -0.080 0.000 2.435 117 A HA 0.688 5.007 4.320 -0.002 0.000 0.304 117 A C -2.551 174.961 177.584 -0.121 0.000 1.064 117 A CA -0.619 51.427 52.037 0.015 0.000 0.727 117 A CB 1.260 20.291 19.000 0.051 0.000 1.284 117 A HN 0.661 nan 8.150 nan 0.000 0.415 118 Y N 1.059 121.285 120.300 -0.123 0.000 2.376 118 Y HA 0.439 4.988 4.550 -0.001 0.000 0.340 118 Y C -0.159 175.689 175.900 -0.087 0.000 0.965 118 Y CA -0.790 57.205 58.100 -0.176 0.000 1.078 118 Y CB 1.300 39.636 38.460 -0.208 0.000 1.193 118 Y HN 0.885 nan 8.280 nan 0.000 0.452 119 D N 4.442 124.501 120.400 -0.568 0.000 2.737 119 D HA -0.197 4.441 4.640 -0.002 0.000 0.233 119 D C 1.157 177.344 176.300 -0.189 0.000 1.155 119 D CA 2.052 55.799 54.000 -0.422 0.000 0.667 119 D CB -1.121 39.356 40.800 -0.539 0.000 1.060 119 D HN 1.260 nan 8.370 nan 0.000 0.427 120 G N -0.933 107.802 108.800 -0.109 0.000 2.159 120 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.256 120 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.256 120 G C 0.242 175.141 174.900 -0.002 0.000 0.977 120 G CA 0.693 45.767 45.100 -0.043 0.000 0.652 120 G HN 0.504 nan 8.290 nan 0.000 0.531 121 K N 0.526 120.937 120.400 0.018 0.000 2.259 121 K HA 0.455 4.774 4.320 -0.002 0.000 0.249 121 K C -0.773 175.906 176.600 0.132 0.000 0.942 121 K CA -1.166 55.160 56.287 0.067 0.000 0.816 121 K CB 1.306 33.843 32.500 0.063 0.000 1.155 121 K HN 0.022 nan 8.250 nan 0.000 0.428 122 D N 1.404 121.886 120.400 0.138 0.000 2.571 122 D HA -0.121 4.518 4.640 -0.002 0.000 0.231 122 D C -0.054 176.403 176.300 0.262 0.000 1.133 122 D CA 0.829 54.940 54.000 0.185 0.000 0.862 122 D CB 0.348 41.235 40.800 0.145 0.000 1.179 122 D HN 0.494 nan 8.370 nan 0.000 0.474 123 Y N 2.485 122.887 120.300 0.171 0.000 2.891 123 Y HA 0.390 4.939 4.550 -0.002 0.000 0.228 123 Y C 0.108 176.111 175.900 0.170 0.000 1.000 123 Y CA -0.042 58.171 58.100 0.187 0.000 1.491 123 Y CB 0.589 39.183 38.460 0.225 0.000 1.394 123 Y HN 0.415 nan 8.280 nan 0.000 0.477 124 I N 0.988 121.759 120.570 0.336 0.000 2.722 124 I HA 0.687 4.855 4.170 -0.002 0.000 0.295 124 I C -1.757 174.656 176.117 0.493 0.000 1.161 124 I CA -0.992 60.442 61.300 0.223 0.000 1.032 124 I CB 2.011 39.982 38.000 -0.048 0.000 1.244 124 I HN 0.242 nan 8.210 nan 0.000 0.421 125 A N 6.395 129.523 122.820 0.512 0.000 2.486 125 A HA 0.638 4.956 4.320 -0.002 0.000 0.300 125 A C -1.623 176.319 177.584 0.597 0.000 1.048 125 A CA -0.553 51.828 52.037 0.573 0.000 0.696 125 A CB 1.631 20.853 19.000 0.370 0.000 1.278 125 A HN 0.657 nan 8.150 nan 0.000 0.405 126 L N 1.919 123.440 121.223 0.496 0.000 2.410 126 L HA 0.287 4.626 4.340 -0.002 0.000 0.273 126 L C 0.517 177.406 176.870 0.032 0.000 1.152 126 L CA 0.485 55.302 54.840 -0.037 0.000 0.855 126 L CB 0.130 42.093 42.059 -0.160 0.000 1.129 126 L HN 0.701 nan 8.230 nan 0.000 0.463 127 K N 3.328 123.686 120.400 -0.070 0.000 2.149 127 K HA 0.009 4.328 4.320 -0.002 0.000 0.245 127 K C 0.734 177.345 176.600 0.019 0.000 1.024 127 K CA -0.090 56.200 56.287 0.005 0.000 0.899 127 K CB 0.539 33.032 32.500 -0.012 0.000 1.038 127 K HN 0.682 nan 8.250 nan 0.000 0.496 128 E N 1.175 121.410 120.200 0.058 0.000 2.265 128 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 128 E C 0.950 177.592 176.600 0.070 0.000 0.996 128 E CA 1.496 57.949 56.400 0.088 0.000 0.832 128 E CB 0.094 29.845 29.700 0.085 0.000 0.756 128 E HN 0.567 nan 8.360 nan 0.000 0.491 129 D N 0.306 120.720 120.400 0.023 0.000 2.371 129 D HA -0.183 4.456 4.640 -0.002 0.000 0.221 129 D C 1.001 177.287 176.300 -0.024 0.000 0.986 129 D CA 0.410 54.415 54.000 0.008 0.000 0.899 129 D CB -0.337 40.457 40.800 -0.011 0.000 0.902 129 D HN 0.388 nan 8.370 nan 0.000 0.530 130 L N -1.594 119.595 121.223 -0.056 0.000 4.040 130 L HA -0.305 4.034 4.340 -0.002 0.000 0.410 130 L C 1.133 177.887 176.870 -0.193 0.000 1.187 130 L CA 0.579 55.348 54.840 -0.118 0.000 0.956 130 L CB -1.610 40.417 42.059 -0.054 0.000 2.022 130 L HN 0.183 nan 8.230 nan 0.000 0.897 131 R N -1.836 118.534 120.500 -0.216 0.000 2.470 131 R HA 0.256 4.594 4.340 -0.002 0.000 0.210 131 R C 0.560 176.688 176.300 -0.286 0.000 0.873 131 R CA 0.486 56.467 56.100 -0.198 0.000 1.015 131 R CB 0.777 31.020 30.300 -0.094 0.000 1.348 131 R HN 0.212 nan 8.270 nan 0.000 0.650 132 S N -0.346 115.165 115.700 -0.314 0.000 2.664 132 S HA 0.484 4.953 4.470 -0.002 0.000 0.304 132 S C -1.316 173.054 174.600 -0.384 0.000 1.099 132 S CA -0.647 57.409 58.200 -0.240 0.000 1.003 132 S CB 1.330 64.487 63.200 -0.073 0.000 1.092 132 S HN 0.122 nan 8.310 nan 0.000 0.525 133 W N 0.385 121.721 121.300 0.060 0.000 2.736 133 W HA 0.462 5.121 4.660 -0.002 0.000 0.335 133 W C -0.467 176.070 176.519 0.030 0.000 1.059 133 W CA -0.622 56.766 57.345 0.072 0.000 1.226 133 W CB 1.460 30.960 29.460 0.067 0.000 1.416 133 W HN 0.346 nan 8.180 nan 0.000 0.505 134 T N 2.878 117.612 114.554 0.301 0.000 2.753 134 T HA 0.595 4.944 4.350 -0.002 0.000 0.297 134 T C -0.200 174.572 174.700 0.119 0.000 0.981 134 T CA -0.370 61.829 62.100 0.166 0.000 0.956 134 T CB 0.514 69.468 68.868 0.144 0.000 0.936 134 T HN 0.464 nan 8.240 nan 0.000 0.463 135 A N 2.291 125.115 122.820 0.007 0.000 2.288 135 A HA 0.752 5.071 4.320 -0.002 0.000 0.320 135 A C 1.245 178.765 177.584 -0.108 0.000 1.217 135 A CA -0.687 51.271 52.037 -0.132 0.000 0.840 135 A CB 0.656 19.511 19.000 -0.242 0.000 1.179 135 A HN 0.904 nan 8.150 nan 0.000 0.504 136 A N 2.225 124.978 122.820 -0.111 0.000 2.016 136 A HA 0.317 4.636 4.320 -0.002 0.000 0.217 136 A C 0.734 178.296 177.584 -0.037 0.000 1.162 136 A CA 1.752 53.770 52.037 -0.032 0.000 0.662 136 A CB -0.286 18.734 19.000 0.034 0.000 0.812 136 A HN 0.933 nan 8.150 nan 0.000 0.450 137 D N -4.343 116.000 120.400 -0.096 0.000 2.825 137 D HA 0.313 4.952 4.640 -0.002 0.000 0.327 137 D C 0.407 176.612 176.300 -0.158 0.000 1.277 137 D CA -0.631 53.331 54.000 -0.063 0.000 0.950 137 D CB -0.175 40.659 40.800 0.055 0.000 1.438 137 D HN -0.172 nan 8.370 nan 0.000 0.526 138 M N -0.042 119.477 119.600 -0.136 0.000 2.349 138 M HA 0.193 4.672 4.480 -0.002 0.000 0.266 138 M C 1.913 178.015 176.300 -0.330 0.000 1.076 138 M CA 1.236 56.416 55.300 -0.199 0.000 1.126 138 M CB -1.389 31.128 32.600 -0.139 0.000 1.392 138 M HN 0.656 nan 8.290 nan 0.000 0.440 139 A N 0.685 123.285 122.820 -0.367 0.000 1.858 139 A HA -0.003 4.316 4.320 -0.002 0.000 0.216 139 A C 2.449 179.698 177.584 -0.559 0.000 1.190 139 A CA 2.165 53.871 52.037 -0.550 0.000 0.617 139 A CB -0.970 17.654 19.000 -0.628 0.000 0.827 139 A HN 0.445 nan 8.150 nan 0.000 0.443 140 A N -1.100 121.320 122.820 -0.667 0.000 1.972 140 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 140 A C 2.123 179.309 177.584 -0.664 0.000 1.169 140 A CA 2.136 53.545 52.037 -1.046 0.000 0.635 140 A CB -0.497 17.819 19.000 -1.140 0.000 0.810 140 A HN 0.560 nan 8.150 nan 0.000 0.446 141 Q N -0.253 119.246 119.800 -0.500 0.000 2.124 141 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 141 Q C 1.946 177.643 176.000 -0.506 0.000 0.977 141 Q CA 2.419 57.943 55.803 -0.466 0.000 0.850 141 Q CB -0.833 27.707 28.738 -0.330 0.000 0.901 141 Q HN 0.579 nan 8.270 nan 0.000 0.429 142 T N -0.435 113.837 114.554 -0.470 0.000 2.708 142 T HA -0.136 4.213 4.350 -0.002 0.000 0.266 142 T C 1.690 176.143 174.700 -0.412 0.000 1.037 142 T CA 1.781 63.631 62.100 -0.417 0.000 1.146 142 T CB -0.604 67.857 68.868 -0.679 0.000 0.865 142 T HN 0.399 nan 8.240 nan 0.000 0.435 143 T N 1.614 115.854 114.554 -0.524 0.000 2.746 143 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 143 T C 1.955 176.122 174.700 -0.890 0.000 1.039 143 T CA 1.323 63.019 62.100 -0.673 0.000 1.142 143 T CB -0.190 68.250 68.868 -0.713 0.000 0.866 143 T HN 0.416 nan 8.240 nan 0.000 0.444 144 K N 0.105 120.050 120.400 -0.758 0.000 2.032 144 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 144 K C 2.240 178.601 176.600 -0.397 0.000 1.048 144 K CA 1.444 57.336 56.287 -0.659 0.000 0.927 144 K CB -0.149 32.048 32.500 -0.504 0.000 0.712 144 K HN 0.386 nan 8.250 nan 0.000 0.441 145 H N 0.736 119.658 119.070 -0.248 0.000 2.353 145 H HA -0.071 4.484 4.556 -0.002 0.000 0.300 145 H C 1.984 177.248 175.328 -0.107 0.000 1.090 145 H CA 1.343 57.305 56.048 -0.142 0.000 1.327 145 H CB 0.048 29.727 29.762 -0.137 0.000 1.383 145 H HN 0.248 nan 8.280 nan 0.000 0.508 146 K N -0.349 120.034 120.400 -0.028 0.000 2.057 146 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 146 K C 2.085 178.780 176.600 0.158 0.000 1.049 146 K CA 1.204 57.510 56.287 0.032 0.000 0.931 146 K CB -0.049 32.452 32.500 0.002 0.000 0.714 146 K HN 0.265 nan 8.250 nan 0.000 0.440 147 W N 1.671 122.843 121.300 -0.212 0.000 2.518 147 W HA -0.004 4.655 4.660 -0.002 0.000 0.273 147 W C 1.720 178.193 176.519 -0.077 0.000 1.247 147 W CA 0.309 57.506 57.345 -0.245 0.000 1.288 147 W CB -0.531 28.549 29.460 -0.634 0.000 1.107 147 W HN 0.200 nan 8.180 nan 0.000 0.586 148 E N 0.222 120.522 120.200 0.167 0.000 2.031 148 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 148 E C 2.344 178.945 176.600 0.003 0.000 0.994 148 E CA 1.582 58.073 56.400 0.152 0.000 0.800 148 E CB -0.552 29.238 29.700 0.149 0.000 0.752 148 E HN 0.077 nan 8.360 nan 0.000 0.447 149 A N 1.062 123.880 122.820 -0.004 0.000 2.024 149 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 149 A C 2.120 179.620 177.584 -0.139 0.000 1.164 149 A CA 1.637 53.627 52.037 -0.078 0.000 0.643 149 A CB -0.347 18.643 19.000 -0.016 0.000 0.806 149 A HN 0.266 nan 8.150 nan 0.000 0.451 150 A N -1.930 120.868 122.820 -0.037 0.000 2.423 150 A HA 0.340 4.659 4.320 -0.002 0.000 0.246 150 A C 0.562 178.238 177.584 0.153 0.000 1.278 150 A CA 0.340 52.418 52.037 0.067 0.000 0.903 150 A CB -0.545 18.498 19.000 0.071 0.000 0.997 150 A HN 0.645 nan 8.150 nan 0.000 0.510 151 H N -1.906 117.199 119.070 0.058 0.000 2.861 151 H HA -0.159 4.396 4.556 -0.002 0.000 0.289 151 H C 1.181 176.528 175.328 0.031 0.000 1.176 151 H CA 0.580 56.656 56.048 0.047 0.000 1.146 151 H CB -2.102 27.666 29.762 0.009 0.000 1.330 151 H HN 0.329 nan 8.280 nan 0.000 0.379 152 V N 0.338 120.326 119.914 0.123 0.000 2.343 152 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 152 V C 2.730 178.889 176.094 0.109 0.000 1.051 152 V CA 2.176 64.481 62.300 0.009 0.000 1.036 152 V CB -0.659 31.020 31.823 -0.241 0.000 0.654 152 V HN 0.696 nan 8.190 nan 0.000 0.451 153 A N -0.431 122.551 122.820 0.270 0.000 1.972 153 A HA -0.239 4.079 4.320 -0.002 0.000 0.219 153 A C 2.155 179.719 177.584 -0.034 0.000 1.169 153 A CA 1.824 53.877 52.037 0.027 0.000 0.635 153 A CB -0.425 18.482 19.000 -0.156 0.000 0.810 153 A HN 0.645 nan 8.150 nan 0.000 0.446 154 E N -0.485 119.729 120.200 0.023 0.000 2.051 154 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 154 E C 2.276 178.860 176.600 -0.027 0.000 0.991 154 E CA 1.460 57.861 56.400 0.002 0.000 0.799 154 E CB -0.191 29.537 29.700 0.047 0.000 0.748 154 E HN 0.742 nan 8.360 nan 0.000 0.449 155 Q N 0.379 120.160 119.800 -0.032 0.000 2.119 155 Q HA -0.098 4.240 4.340 -0.002 0.000 0.201 155 Q C 2.321 178.284 176.000 -0.061 0.000 0.972 155 Q CA 0.833 56.601 55.803 -0.058 0.000 0.847 155 Q CB 0.022 28.703 28.738 -0.095 0.000 0.903 155 Q HN 0.291 nan 8.270 nan 0.000 0.433 156 L N 0.147 121.314 121.223 -0.093 0.000 2.017 156 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 156 L C 2.670 179.527 176.870 -0.021 0.000 1.073 156 L CA 1.225 56.013 54.840 -0.087 0.000 0.745 156 L CB -0.312 41.654 42.059 -0.155 0.000 0.894 156 L HN 0.208 nan 8.230 nan 0.000 0.432 157 R N 0.066 120.526 120.500 -0.067 0.000 2.081 157 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 157 R C 2.280 178.519 176.300 -0.103 0.000 1.131 157 R CA 1.492 57.536 56.100 -0.093 0.000 0.960 157 R CB -0.237 29.998 30.300 -0.108 0.000 0.856 157 R HN 0.350 nan 8.270 nan 0.000 0.436 158 A N 0.108 122.891 122.820 -0.062 0.000 1.908 158 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 158 A C 2.033 179.601 177.584 -0.027 0.000 1.181 158 A CA 1.485 53.487 52.037 -0.059 0.000 0.627 158 A CB -0.917 18.064 19.000 -0.032 0.000 0.818 158 A HN 0.652 nan 8.150 nan 0.000 0.445 159 Y N 0.459 120.708 120.300 -0.085 0.000 2.133 159 Y HA -0.128 4.420 4.550 -0.002 0.000 0.287 159 Y C 1.946 177.838 175.900 -0.013 0.000 1.134 159 Y CA 1.890 59.968 58.100 -0.037 0.000 1.133 159 Y CB -0.373 38.057 38.460 -0.050 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.502 160 L N 0.140 121.317 121.223 -0.077 0.000 2.083 160 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 160 L C 2.199 178.952 176.870 -0.196 0.000 1.083 160 L CA 1.822 56.595 54.840 -0.113 0.000 0.752 160 L CB -0.487 41.607 42.059 0.058 0.000 0.899 160 L HN 0.306 nan 8.230 nan 0.000 0.433 161 E N -0.764 119.196 120.200 -0.400 0.000 2.371 161 E HA -0.010 4.339 4.350 -0.002 0.000 0.194 161 E C 1.646 178.044 176.600 -0.337 0.000 1.012 161 E CA 0.570 56.546 56.400 -0.707 0.000 0.860 161 E CB 0.257 29.492 29.700 -0.776 0.000 0.811 161 E HN 0.552 nan 8.360 nan 0.000 0.502 162 G N 0.229 108.886 108.800 -0.238 0.000 2.446 162 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.202 162 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.202 162 G C 1.339 176.135 174.900 -0.173 0.000 1.842 162 G CA 0.303 45.302 45.100 -0.169 0.000 0.703 162 G HN 0.014 nan 8.290 nan 0.000 0.731 163 T N 0.770 115.224 114.554 -0.165 0.000 2.653 163 T HA -0.280 4.069 4.350 -0.002 0.000 0.268 163 T C 2.293 176.903 174.700 -0.150 0.000 1.035 163 T CA 1.788 63.807 62.100 -0.135 0.000 1.154 163 T CB -0.711 68.212 68.868 0.092 0.000 0.862 163 T HN 0.385 nan 8.240 nan 0.000 0.441 164 c N 1.042 119.372 118.600 -0.450 0.000 2.413 164 c HA -0.066 4.502 4.570 -0.002 0.000 0.276 164 c C 2.788 176.849 174.090 -0.050 0.000 1.236 164 c CA 0.763 56.888 56.329 -0.339 0.000 1.735 164 c CB -1.264 40.890 42.510 -0.593 0.000 2.031 164 c HN 0.414 nan 8.230 nan 0.000 0.474 165 V N 0.736 120.605 119.914 -0.074 0.000 2.343 165 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 165 V C 2.398 178.439 176.094 -0.089 0.000 1.051 165 V CA 2.408 64.693 62.300 -0.025 0.000 1.036 165 V CB -0.803 31.045 31.823 0.042 0.000 0.654 165 V HN 0.610 nan 8.190 nan 0.000 0.451 166 E N -1.091 119.023 120.200 -0.143 0.000 2.077 166 E HA -0.250 4.098 4.350 -0.002 0.000 0.193 166 E C 2.054 178.471 176.600 -0.305 0.000 0.989 166 E CA 1.743 58.002 56.400 -0.234 0.000 0.800 166 E CB -0.231 29.278 29.700 -0.318 0.000 0.746 166 E HN 0.713 nan 8.360 nan 0.000 0.452 167 W N 0.715 121.863 121.300 -0.254 0.000 2.355 167 W HA -0.172 4.487 4.660 -0.001 0.000 0.309 167 W C 2.259 178.318 176.519 -0.767 0.000 1.206 167 W CA 0.036 57.075 57.345 -0.509 0.000 1.284 167 W CB -0.349 28.941 29.460 -0.284 0.000 1.145 167 W HN 0.136 nan 8.180 nan 0.000 0.502 168 L N 1.186 122.306 121.223 -0.171 0.000 2.012 168 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 168 L C 2.290 178.918 176.870 -0.404 0.000 1.073 168 L CA 1.927 56.641 54.840 -0.210 0.000 0.748 168 L CB -0.894 41.097 42.059 -0.113 0.000 0.891 168 L HN -0.055 nan 8.230 nan 0.000 0.431 169 R N -0.908 119.355 120.500 -0.396 0.000 2.096 169 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 169 R C 2.451 178.545 176.300 -0.343 0.000 1.127 169 R CA 1.489 57.287 56.100 -0.502 0.000 0.968 169 R CB -0.412 29.789 30.300 -0.166 0.000 0.861 169 R HN 0.425 nan 8.270 nan 0.000 0.440 170 R N 0.112 120.451 120.500 -0.268 0.000 2.075 170 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 170 R C 1.714 177.968 176.300 -0.076 0.000 1.126 170 R CA 1.465 57.474 56.100 -0.153 0.000 0.963 170 R CB -0.168 30.032 30.300 -0.166 0.000 0.858 170 R HN 0.168 nan 8.270 nan 0.000 0.435 171 Y N 1.025 121.235 120.300 -0.150 0.000 2.181 171 Y HA -0.148 4.401 4.550 -0.001 0.000 0.288 171 Y C 2.203 177.744 175.900 -0.598 0.000 1.146 171 Y CA 0.773 58.674 58.100 -0.332 0.000 1.164 171 Y CB -0.772 37.455 38.460 -0.388 0.000 0.982 171 Y HN 0.043 nan 8.280 nan 0.000 0.515 172 L N -0.304 120.651 121.223 -0.447 0.000 2.083 172 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 172 L C 2.492 179.208 176.870 -0.258 0.000 1.083 172 L CA 1.773 56.287 54.840 -0.542 0.000 0.752 172 L CB -0.419 41.070 42.059 -0.950 0.000 0.899 172 L HN 0.151 nan 8.230 nan 0.000 0.433 173 E N 0.634 120.769 120.200 -0.108 0.000 2.028 173 E HA -0.188 4.160 4.350 -0.002 0.000 0.191 173 E C 1.918 178.509 176.600 -0.014 0.000 0.988 173 E CA 1.472 57.909 56.400 0.061 0.000 0.799 173 E CB -0.070 29.703 29.700 0.122 0.000 0.755 173 E HN 0.292 nan 8.360 nan 0.000 0.447 174 N N -0.262 118.422 118.700 -0.027 0.000 2.244 174 N HA -0.047 4.692 4.740 -0.002 0.000 0.183 174 N C 1.202 176.696 175.510 -0.026 0.000 1.016 174 N CA 1.412 54.483 53.050 0.035 0.000 0.866 174 N CB -0.336 38.245 38.487 0.158 0.000 0.980 174 N HN 0.281 nan 8.380 nan 0.000 0.430 175 G N 0.823 109.417 108.800 -0.342 0.000 3.707 175 G HA2 0.014 3.973 3.960 -0.002 0.000 0.286 175 G HA3 0.014 3.973 3.960 -0.002 0.000 0.286 175 G C 1.192 175.860 174.900 -0.387 0.000 1.112 175 G CA -0.261 44.470 45.100 -0.616 0.000 0.861 175 G HN 0.359 nan 8.290 nan 0.000 0.534 176 K N 0.440 120.729 120.400 -0.185 0.000 2.113 176 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 176 K C 1.494 178.065 176.600 -0.048 0.000 1.047 176 K CA 1.290 57.523 56.287 -0.089 0.000 0.928 176 K CB -0.075 32.423 32.500 -0.002 0.000 0.716 176 K HN 0.108 nan 8.250 nan 0.000 0.446 177 E N 0.751 120.935 120.200 -0.027 0.000 2.160 177 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 177 E C 2.080 178.680 176.600 -0.000 0.000 0.991 177 E CA 2.038 58.441 56.400 0.006 0.000 0.810 177 E CB -0.138 29.578 29.700 0.026 0.000 0.742 177 E HN 0.781 nan 8.360 nan 0.000 0.466 178 T N -2.133 112.402 114.554 -0.031 0.000 3.071 178 T HA 0.162 4.510 4.350 -0.002 0.000 0.239 178 T C 2.214 176.863 174.700 -0.085 0.000 0.997 178 T CA -0.203 61.866 62.100 -0.052 0.000 1.134 178 T CB -0.481 68.377 68.868 -0.017 0.000 0.928 178 T HN -0.010 nan 8.240 nan 0.000 0.453 179 L N 0.840 121.983 121.223 -0.134 0.000 2.141 179 L HA 0.044 4.383 4.340 -0.002 0.000 0.209 179 L C 2.390 179.300 176.870 0.068 0.000 1.094 179 L CA 1.281 56.069 54.840 -0.088 0.000 0.763 179 L CB -0.562 41.295 42.059 -0.336 0.000 0.908 179 L HN 0.340 nan 8.230 nan 0.000 0.437 180 Q N -0.301 119.527 119.800 0.045 0.000 2.222 180 Q HA 0.123 4.462 4.340 -0.002 0.000 0.206 180 Q C 0.257 176.354 176.000 0.162 0.000 0.877 180 Q CA -0.099 55.796 55.803 0.153 0.000 0.958 180 Q CB 0.501 29.317 28.738 0.129 0.000 1.075 180 Q HN 0.252 nan 8.270 nan 0.000 0.483 181 R N 1.370 121.959 120.500 0.149 0.000 2.445 181 R HA 0.274 4.613 4.340 -0.002 0.000 0.308 181 R C -0.687 175.756 176.300 0.239 0.000 0.961 181 R CA -0.160 56.029 56.100 0.147 0.000 0.862 181 R CB 1.148 31.498 30.300 0.084 0.000 1.144 181 R HN 0.010 nan 8.270 nan 0.000 0.447 182 T N 0.196 114.897 114.554 0.244 0.000 2.875 182 T HA 0.335 4.684 4.350 -0.002 0.000 0.284 182 T C -0.589 174.288 174.700 0.296 0.000 0.995 182 T CA -0.960 61.340 62.100 0.333 0.000 1.060 182 T CB 1.515 70.554 68.868 0.285 0.000 0.967 182 T HN 0.386 nan 8.240 nan 0.000 0.476 183 D N 2.135 122.759 120.400 0.373 0.000 2.427 183 D HA 0.524 5.162 4.640 -0.002 0.000 0.226 183 D C 0.192 176.613 176.300 0.203 0.000 1.076 183 D CA -0.252 53.905 54.000 0.261 0.000 0.849 183 D CB 1.168 42.124 40.800 0.259 0.000 1.052 183 D HN 0.897 nan 8.370 nan 0.000 0.515 184 A N 3.821 126.716 122.820 0.125 0.000 2.445 184 A HA 0.421 4.740 4.320 -0.002 0.000 0.242 184 A C -2.090 175.477 177.584 -0.027 0.000 1.075 184 A CA -0.882 51.158 52.037 0.005 0.000 0.777 184 A CB -0.147 18.889 19.000 0.060 0.000 1.013 184 A HN 0.298 nan 8.150 nan 0.000 0.493 185 P HA 0.149 nan 4.420 nan 0.000 0.271 185 P C -0.849 176.501 177.300 0.084 0.000 1.216 185 P CA 0.074 63.188 63.100 0.023 0.000 0.771 185 P CB 0.399 31.989 31.700 -0.183 0.000 0.864 186 K N 1.825 122.322 120.400 0.161 0.000 2.276 186 K HA 0.337 4.656 4.320 -0.002 0.000 0.285 186 K C 0.510 177.235 176.600 0.208 0.000 1.062 186 K CA -0.257 56.118 56.287 0.148 0.000 0.918 186 K CB 0.379 32.959 32.500 0.133 0.000 1.055 186 K HN 0.492 nan 8.250 nan 0.000 0.477 187 T N 0.538 115.200 114.554 0.180 0.000 2.856 187 T HA 0.467 4.816 4.350 -0.002 0.000 0.283 187 T C -0.448 174.428 174.700 0.293 0.000 1.008 187 T CA -0.876 61.351 62.100 0.212 0.000 0.997 187 T CB 1.409 70.338 68.868 0.103 0.000 0.992 187 T HN 0.791 nan 8.240 nan 0.000 0.454 188 H N 1.321 120.513 119.070 0.203 0.000 2.981 188 H HA 0.558 5.112 4.556 -0.003 0.000 0.327 188 H C -1.978 173.557 175.328 0.346 0.000 1.342 188 H CA -1.306 54.863 56.048 0.201 0.000 1.123 188 H CB 1.695 31.529 29.762 0.120 0.000 1.851 188 H HN 0.762 nan 8.280 nan 0.000 0.531 189 M N 2.336 122.143 119.600 0.344 0.000 2.393 189 M HA 0.366 4.845 4.480 -0.002 0.000 0.316 189 M C -0.853 175.773 176.300 0.544 0.000 1.087 189 M CA -0.473 55.071 55.300 0.407 0.000 0.937 189 M CB 2.001 34.890 32.600 0.481 0.000 1.668 189 M HN 0.909 nan 8.290 nan 0.000 0.438 190 T N -0.284 114.519 114.554 0.416 0.000 2.950 190 T HA 0.532 4.881 4.350 -0.002 0.000 0.288 190 T C -0.922 173.614 174.700 -0.273 0.000 1.035 190 T CA -0.658 61.582 62.100 0.233 0.000 1.028 190 T CB 1.615 70.695 68.868 0.352 0.000 1.109 190 T HN 0.771 nan 8.240 nan 0.000 0.514 191 H N 0.726 119.274 119.070 -0.869 0.000 2.782 191 H HA 0.304 4.859 4.556 -0.002 0.000 0.347 191 H C -1.482 173.261 175.328 -0.975 0.000 1.038 191 H CA -0.588 54.831 56.048 -1.049 0.000 1.255 191 H CB 1.274 30.058 29.762 -1.632 0.000 1.623 191 H HN 0.801 nan 8.280 nan 0.000 0.525 192 H N 3.372 122.045 119.070 -0.661 0.000 2.906 192 H HA 0.307 4.862 4.556 -0.002 0.000 0.324 192 H C -0.138 174.884 175.328 -0.510 0.000 0.973 192 H CA -0.492 55.305 56.048 -0.418 0.000 1.321 192 H CB 1.458 31.056 29.762 -0.273 0.000 1.535 192 H HN 0.713 nan 8.280 nan 0.000 0.518 193 A N 2.423 125.059 122.820 -0.306 0.000 2.540 193 A HA 0.166 4.485 4.320 -0.002 0.000 0.239 193 A C 1.410 178.887 177.584 -0.178 0.000 1.061 193 A CA 0.227 52.121 52.037 -0.237 0.000 0.758 193 A CB 0.098 19.037 19.000 -0.101 0.000 0.991 193 A HN 0.640 nan 8.150 nan 0.000 0.502 194 V N 0.179 119.971 119.914 -0.203 0.000 3.605 194 V HA 0.433 4.552 4.120 -0.002 0.000 0.284 194 V C 0.523 176.513 176.094 -0.173 0.000 1.386 194 V CA 1.040 63.236 62.300 -0.172 0.000 1.053 194 V CB -1.462 30.252 31.823 -0.182 0.000 0.857 194 V HN 1.630 nan 8.190 nan 0.000 0.436 195 S N 0.201 115.777 115.700 -0.208 0.000 2.683 195 S HA 0.269 4.737 4.470 -0.002 0.000 0.269 195 S C -0.099 174.375 174.600 -0.211 0.000 1.165 195 S CA 0.227 58.286 58.200 -0.235 0.000 0.840 195 S CB 0.991 63.943 63.200 -0.412 0.000 1.169 195 S HN 0.384 nan 8.310 nan 0.000 0.490 196 D N 0.040 120.348 120.400 -0.153 0.000 2.349 196 D HA 0.022 4.660 4.640 -0.002 0.000 0.224 196 D C 0.936 177.262 176.300 0.045 0.000 1.029 196 D CA 0.903 54.892 54.000 -0.018 0.000 0.879 196 D CB -0.632 40.205 40.800 0.061 0.000 0.906 196 D HN 0.836 nan 8.370 nan 0.000 0.528 197 H N -2.216 116.844 119.070 -0.016 0.000 3.394 197 H HA 0.462 5.017 4.556 -0.001 0.000 0.256 197 H C -0.725 174.585 175.328 -0.031 0.000 1.180 197 H CA -0.485 55.555 56.048 -0.013 0.000 1.064 197 H CB -0.073 29.683 29.762 -0.009 0.000 1.854 197 H HN 0.011 nan 8.280 nan 0.000 0.731 198 E N 0.978 121.009 120.200 -0.282 0.000 2.383 198 E HA 0.801 5.150 4.350 -0.002 0.000 0.275 198 E C -1.285 175.172 176.600 -0.237 0.000 0.918 198 E CA -0.893 55.380 56.400 -0.211 0.000 0.764 198 E CB 2.871 32.428 29.700 -0.239 0.000 1.252 198 E HN 0.430 nan 8.360 nan 0.000 0.449 199 A N 0.933 123.589 122.820 -0.273 0.000 2.572 199 A HA 0.699 5.018 4.320 -0.002 0.000 0.295 199 A C -0.964 176.358 177.584 -0.436 0.000 1.072 199 A CA -0.736 51.052 52.037 -0.415 0.000 0.691 199 A CB 1.824 20.458 19.000 -0.610 0.000 1.291 199 A HN 0.420 nan 8.150 nan 0.000 0.404 200 T N 2.102 116.394 114.554 -0.437 0.000 2.771 200 T HA 0.523 4.872 4.350 -0.002 0.000 0.291 200 T C -0.251 174.203 174.700 -0.410 0.000 0.954 200 T CA 0.057 61.935 62.100 -0.369 0.000 1.045 200 T CB 0.102 68.824 68.868 -0.244 0.000 0.917 200 T HN 0.405 nan 8.240 nan 0.000 0.484 201 L N 3.786 124.761 121.223 -0.413 0.000 2.282 201 L HA 0.580 4.919 4.340 -0.002 0.000 0.288 201 L C 0.454 177.288 176.870 -0.061 0.000 1.033 201 L CA -0.719 53.956 54.840 -0.274 0.000 0.807 201 L CB 1.225 43.112 42.059 -0.286 0.000 1.209 201 L HN 0.419 nan 8.230 nan 0.000 0.423 202 R N 2.788 123.321 120.500 0.055 0.000 2.393 202 R HA 0.419 4.757 4.340 -0.002 0.000 0.315 202 R C -1.283 175.069 176.300 0.088 0.000 0.952 202 R CA -0.448 55.643 56.100 -0.015 0.000 0.842 202 R CB 1.594 31.676 30.300 -0.363 0.000 1.163 202 R HN 0.714 nan 8.270 nan 0.000 0.450 203 c N 6.750 125.436 118.600 0.144 0.000 2.255 203 c HA 0.567 5.135 4.570 -0.002 0.000 0.326 203 c C -1.016 173.058 174.090 -0.026 0.000 1.258 203 c CA -0.657 55.704 56.329 0.054 0.000 1.676 203 c CB -0.674 41.726 42.510 -0.184 0.000 2.314 203 c HN 0.886 nan 8.230 nan 0.000 0.509 204 W N 4.393 125.660 121.300 -0.055 0.000 2.551 204 W HA 0.627 5.285 4.660 -0.003 0.000 0.330 204 W C -0.008 176.555 176.519 0.073 0.000 1.063 204 W CA -0.432 56.924 57.345 0.019 0.000 1.222 204 W CB 1.477 30.807 29.460 -0.216 0.000 1.349 204 W HN 0.914 nan 8.180 nan 0.000 0.536 205 A N 4.368 127.442 122.820 0.425 0.000 2.319 205 A HA 0.876 5.194 4.320 -0.002 0.000 0.310 205 A C -1.366 176.586 177.584 0.613 0.000 1.152 205 A CA -0.589 51.668 52.037 0.367 0.000 0.783 205 A CB 0.576 19.633 19.000 0.096 0.000 1.184 205 A HN 0.696 nan 8.150 nan 0.000 0.474 206 L N 1.180 122.715 121.223 0.519 0.000 2.354 206 L HA 0.627 4.966 4.340 -0.002 0.000 0.264 206 L C 0.979 178.034 176.870 0.308 0.000 1.008 206 L CA -0.802 54.278 54.840 0.399 0.000 0.819 206 L CB 2.011 44.243 42.059 0.288 0.000 1.339 206 L HN 0.881 nan 8.230 nan 0.000 0.420 207 S N 1.122 116.888 115.700 0.110 0.000 3.698 207 S HA -0.202 4.267 4.470 -0.002 0.000 0.338 207 S C -0.288 174.392 174.600 0.133 0.000 1.089 207 S CA 0.780 59.016 58.200 0.060 0.000 0.991 207 S CB -1.195 62.054 63.200 0.082 0.000 0.909 207 S HN 0.503 nan 8.310 nan 0.000 0.485 208 F N -0.469 119.569 119.950 0.146 0.000 2.440 208 F HA 0.837 5.364 4.527 -0.001 0.000 0.328 208 F C -0.514 175.517 175.800 0.383 0.000 1.070 208 F CA -1.365 56.705 58.000 0.116 0.000 1.011 208 F CB 0.697 39.599 39.000 -0.163 0.000 1.226 208 F HN 0.131 nan 8.300 nan 0.000 0.491 209 Y N 1.752 122.354 120.300 0.503 0.000 2.436 209 Y HA 0.477 5.025 4.550 -0.003 0.000 0.327 209 Y C -3.042 173.175 175.900 0.529 0.000 1.138 209 Y CA -2.288 56.118 58.100 0.510 0.000 1.042 209 Y CB 2.215 40.879 38.460 0.340 0.000 1.302 209 Y HN 0.433 nan 8.280 nan 0.000 0.439 210 P HA 0.260 nan 4.420 nan 0.000 0.277 210 P C -0.134 177.122 177.300 -0.073 0.000 1.276 210 P CA 0.526 63.264 63.100 -0.603 0.000 0.788 210 P CB 0.812 32.231 31.700 -0.469 0.000 1.114 211 A N -0.951 121.595 122.820 -0.457 0.000 2.014 211 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 211 A C 0.626 178.189 177.584 -0.036 0.000 1.163 211 A CA 1.099 52.819 52.037 -0.528 0.000 0.652 211 A CB -1.157 17.033 19.000 -1.349 0.000 0.808 211 A HN 0.527 nan 8.150 nan 0.000 0.449 212 E N -0.478 119.636 120.200 -0.144 0.000 2.558 212 E HA 0.405 4.754 4.350 -0.002 0.000 0.255 212 E C -0.469 176.083 176.600 -0.080 0.000 0.968 212 E CA 0.758 57.082 56.400 -0.126 0.000 0.939 212 E CB 0.383 29.969 29.700 -0.190 0.000 0.921 212 E HN 0.478 nan 8.360 nan 0.000 0.477 213 I N 1.600 122.125 120.570 -0.075 0.000 2.882 213 I HA 0.279 4.448 4.170 -0.002 0.000 0.298 213 I C -1.363 174.692 176.117 -0.104 0.000 1.462 213 I CA -0.316 60.915 61.300 -0.114 0.000 1.000 213 I CB 2.217 40.030 38.000 -0.312 0.000 1.340 213 I HN 0.343 nan 8.210 nan 0.000 0.462 214 T N 6.595 121.087 114.554 -0.103 0.000 2.879 214 T HA 0.591 4.939 4.350 -0.002 0.000 0.290 214 T C -0.917 173.732 174.700 -0.086 0.000 0.993 214 T CA -0.433 61.619 62.100 -0.080 0.000 0.975 214 T CB 1.328 70.159 68.868 -0.062 0.000 0.981 214 T HN 0.279 nan 8.240 nan 0.000 0.439 215 L N 3.753 124.927 121.223 -0.082 0.000 2.333 215 L HA 0.757 5.096 4.340 -0.002 0.000 0.280 215 L C 0.293 177.108 176.870 -0.090 0.000 1.004 215 L CA -0.837 53.938 54.840 -0.109 0.000 0.820 215 L CB 1.895 43.885 42.059 -0.116 0.000 1.247 215 L HN 0.765 nan 8.230 nan 0.000 0.416 216 T N -2.353 112.136 114.554 -0.108 0.000 2.903 216 T HA 0.561 4.910 4.350 -0.002 0.000 0.299 216 T C -1.269 173.388 174.700 -0.072 0.000 1.093 216 T CA -0.749 61.329 62.100 -0.036 0.000 1.002 216 T CB 1.470 70.338 68.868 -0.001 0.000 1.127 216 T HN 0.382 nan 8.240 nan 0.000 0.488 217 W N 0.981 122.365 121.300 0.139 0.000 2.520 217 W HA 0.598 5.256 4.660 -0.003 0.000 0.323 217 W C 0.203 176.818 176.519 0.161 0.000 1.062 217 W CA -0.577 56.884 57.345 0.193 0.000 1.215 217 W CB 1.781 31.343 29.460 0.171 0.000 1.340 217 W HN 0.636 nan 8.180 nan 0.000 0.516 218 Q N 2.675 122.776 119.800 0.501 0.000 2.377 218 Q HA 0.522 4.861 4.340 -0.002 0.000 0.271 218 Q C -0.605 175.526 176.000 0.218 0.000 1.077 218 Q CA -1.313 54.651 55.803 0.267 0.000 0.820 218 Q CB 2.847 31.675 28.738 0.150 0.000 1.347 218 Q HN 0.196 nan 8.270 nan 0.000 0.444 219 R N 1.853 122.361 120.500 0.013 0.000 2.439 219 R HA 0.141 4.480 4.340 -0.002 0.000 0.310 219 R C -1.102 175.102 176.300 -0.160 0.000 0.955 219 R CA -0.122 55.812 56.100 -0.277 0.000 0.853 219 R CB 0.713 30.768 30.300 -0.408 0.000 1.171 219 R HN 0.741 nan 8.270 nan 0.000 0.449 220 D N 3.235 123.543 120.400 -0.153 0.000 2.737 220 D HA -0.200 4.438 4.640 -0.002 0.000 0.233 220 D C 0.719 177.006 176.300 -0.022 0.000 1.155 220 D CA 1.896 55.855 54.000 -0.068 0.000 0.667 220 D CB -0.939 39.816 40.800 -0.075 0.000 1.060 220 D HN 1.047 nan 8.370 nan 0.000 0.427 221 G N -0.126 108.679 108.800 0.009 0.000 2.159 221 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.256 221 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.256 221 G C 0.063 174.956 174.900 -0.011 0.000 0.977 221 G CA 0.605 45.716 45.100 0.018 0.000 0.652 221 G HN 0.636 nan 8.290 nan 0.000 0.531 222 E N 0.445 120.638 120.200 -0.012 0.000 2.222 222 E HA 0.460 4.809 4.350 -0.002 0.000 0.267 222 E C -0.854 175.748 176.600 0.003 0.000 0.884 222 E CA -0.988 55.403 56.400 -0.015 0.000 0.764 222 E CB 0.966 30.659 29.700 -0.013 0.000 1.169 222 E HN 0.051 nan 8.360 nan 0.000 0.413 223 D N 2.631 123.028 120.400 -0.004 0.000 2.525 223 D HA -0.032 4.607 4.640 -0.002 0.000 0.235 223 D C -0.565 175.776 176.300 0.068 0.000 1.137 223 D CA 0.851 54.868 54.000 0.029 0.000 0.868 223 D CB 0.725 41.529 40.800 0.008 0.000 1.180 223 D HN 0.323 nan 8.370 nan 0.000 0.465 224 Q N 0.636 120.516 119.800 0.132 0.000 2.321 224 Q HA 0.381 4.720 4.340 -0.002 0.000 0.270 224 Q C 0.019 176.108 176.000 0.148 0.000 1.032 224 Q CA -0.534 55.350 55.803 0.135 0.000 0.784 224 Q CB 1.227 30.069 28.738 0.172 0.000 1.264 224 Q HN 0.537 nan 8.270 nan 0.000 0.448 225 T N -0.582 114.029 114.554 0.095 0.000 2.964 225 T HA 0.164 4.513 4.350 -0.002 0.000 0.249 225 T C 0.426 175.158 174.700 0.054 0.000 1.000 225 T CA -0.255 61.896 62.100 0.084 0.000 0.992 225 T CB 0.294 69.197 68.868 0.059 0.000 1.087 225 T HN 0.458 nan 8.240 nan 0.000 0.489 226 Q N 2.357 122.182 119.800 0.041 0.000 2.283 226 Q HA 0.055 4.394 4.340 -0.002 0.000 0.301 226 Q C 0.020 176.020 176.000 -0.000 0.000 1.063 226 Q CA 0.837 56.652 55.803 0.021 0.000 0.952 226 Q CB 0.034 28.785 28.738 0.022 0.000 1.166 226 Q HN 0.486 nan 8.270 nan 0.000 0.381 227 D N 0.269 120.658 120.400 -0.019 0.000 2.981 227 D HA -0.141 4.497 4.640 -0.002 0.000 0.223 227 D C -0.089 176.160 176.300 -0.086 0.000 1.151 227 D CA 1.482 55.448 54.000 -0.057 0.000 0.827 227 D CB -1.325 39.429 40.800 -0.077 0.000 1.101 227 D HN 0.709 nan 8.370 nan 0.000 0.426 228 T N -2.375 112.159 114.554 -0.033 0.000 2.940 228 T HA 0.648 4.997 4.350 -0.002 0.000 0.288 228 T C -0.314 174.414 174.700 0.047 0.000 1.033 228 T CA -0.789 61.307 62.100 -0.007 0.000 1.033 228 T CB 3.411 72.333 68.868 0.090 0.000 1.079 228 T HN 0.153 nan 8.240 nan 0.000 0.496 229 E N 0.795 121.062 120.200 0.112 0.000 2.275 229 E HA 0.553 4.901 4.350 -0.002 0.000 0.270 229 E C -2.056 174.611 176.600 0.112 0.000 0.882 229 E CA -0.991 55.476 56.400 0.111 0.000 0.758 229 E CB 1.845 31.646 29.700 0.169 0.000 1.195 229 E HN 0.590 nan 8.360 nan 0.000 0.419 230 L N 6.108 127.310 121.223 -0.035 0.000 2.372 230 L HA 0.424 4.763 4.340 -0.002 0.000 0.274 230 L C -0.987 175.691 176.870 -0.319 0.000 0.988 230 L CA -0.769 53.992 54.840 -0.132 0.000 0.833 230 L CB 1.547 43.579 42.059 -0.045 0.000 1.236 230 L HN 0.455 nan 8.230 nan 0.000 0.410 231 V N 1.420 120.949 119.914 -0.641 0.000 2.953 231 V HA 0.483 4.602 4.120 -0.002 0.000 0.304 231 V C 0.407 176.294 176.094 -0.345 0.000 1.073 231 V CA -0.758 61.175 62.300 -0.612 0.000 1.064 231 V CB 0.800 32.015 31.823 -1.014 0.000 1.047 231 V HN 0.818 nan 8.190 nan 0.000 0.478 232 E N 1.390 121.451 120.200 -0.232 0.000 2.413 232 E HA 0.125 4.474 4.350 -0.002 0.000 0.263 232 E C 0.106 176.649 176.600 -0.095 0.000 1.015 232 E CA 0.059 56.381 56.400 -0.131 0.000 0.916 232 E CB 0.480 30.124 29.700 -0.093 0.000 0.947 232 E HN 0.851 nan 8.360 nan 0.000 0.440 233 T N 3.997 118.535 114.554 -0.028 0.000 2.934 233 T HA 0.067 4.416 4.350 -0.002 0.000 0.306 233 T C 0.266 175.017 174.700 0.085 0.000 1.042 233 T CA 0.300 62.440 62.100 0.068 0.000 1.145 233 T CB 0.126 69.047 68.868 0.088 0.000 0.982 233 T HN 0.424 nan 8.240 nan 0.000 0.544 234 R N 2.858 123.443 120.500 0.142 0.000 2.744 234 R HA 0.586 4.925 4.340 -0.002 0.000 0.279 234 R C -3.307 173.087 176.300 0.158 0.000 0.977 234 R CA -2.488 53.690 56.100 0.129 0.000 0.906 234 R CB 1.413 31.749 30.300 0.059 0.000 1.197 234 R HN 0.266 nan 8.270 nan 0.000 0.463 235 P HA 0.095 nan 4.420 nan 0.000 0.280 235 P C 0.030 177.231 177.300 -0.164 0.000 1.244 235 P CA -0.180 62.814 63.100 -0.176 0.000 0.784 235 P CB 1.622 33.240 31.700 -0.137 0.000 0.913 236 A N 3.188 125.854 122.820 -0.258 0.000 2.014 236 A HA 0.234 4.553 4.320 -0.002 0.000 0.218 236 A C 1.702 179.214 177.584 -0.120 0.000 1.163 236 A CA 1.603 53.554 52.037 -0.142 0.000 0.652 236 A CB -1.331 17.581 19.000 -0.147 0.000 0.808 236 A HN 0.705 nan 8.150 nan 0.000 0.449 237 G N -0.286 108.415 108.800 -0.167 0.000 2.195 237 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.224 237 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.224 237 G C 0.251 175.084 174.900 -0.112 0.000 0.990 237 G CA 0.797 45.826 45.100 -0.118 0.000 0.639 237 G HN 0.854 nan 8.290 nan 0.000 0.514 238 D N -0.373 119.949 120.400 -0.129 0.000 2.462 238 D HA 0.456 5.095 4.640 -0.002 0.000 0.221 238 D C 1.641 177.874 176.300 -0.112 0.000 1.173 238 D CA 0.420 54.361 54.000 -0.099 0.000 0.831 238 D CB -0.233 40.523 40.800 -0.074 0.000 1.001 238 D HN 1.533 nan 8.370 nan 0.000 0.499 239 G N 0.031 108.730 108.800 -0.168 0.000 2.195 239 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.246 239 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.246 239 G C 0.533 175.311 174.900 -0.204 0.000 0.984 239 G CA 0.446 45.459 45.100 -0.144 0.000 0.633 239 G HN 0.820 nan 8.290 nan 0.000 0.525 240 T N -1.531 112.845 114.554 -0.296 0.000 2.910 240 T HA 0.813 5.162 4.350 -0.002 0.000 0.279 240 T C -0.112 174.127 174.700 -0.769 0.000 0.989 240 T CA -0.752 61.175 62.100 -0.288 0.000 0.968 240 T CB 2.099 70.907 68.868 -0.100 0.000 1.135 240 T HN 0.403 nan 8.240 nan 0.000 0.562 241 F N -0.356 119.327 119.950 -0.445 0.000 2.598 241 F HA 0.630 5.157 4.527 -0.001 0.000 0.327 241 F C 0.393 175.619 175.800 -0.958 0.000 1.057 241 F CA -0.989 56.604 58.000 -0.678 0.000 0.957 241 F CB 2.323 40.894 39.000 -0.715 0.000 1.278 241 F HN 0.555 nan 8.300 nan 0.000 0.484 242 Q N 1.036 120.691 119.800 -0.241 0.000 2.421 242 Q HA 0.604 4.943 4.340 -0.002 0.000 0.280 242 Q C -1.440 174.771 176.000 0.353 0.000 1.085 242 Q CA -1.269 54.614 55.803 0.132 0.000 0.807 242 Q CB 3.806 32.669 28.738 0.208 0.000 1.405 242 Q HN 0.527 nan 8.270 nan 0.000 0.419 243 K N 1.523 122.222 120.400 0.499 0.000 2.568 243 K HA 0.508 4.826 4.320 -0.002 0.000 0.273 243 K C -1.936 174.787 176.600 0.206 0.000 0.951 243 K CA -0.609 55.823 56.287 0.241 0.000 0.854 243 K CB 1.960 34.608 32.500 0.247 0.000 1.424 243 K HN 0.736 nan 8.250 nan 0.000 0.427 244 W N 0.953 122.205 121.300 -0.080 0.000 3.031 244 W HA 0.821 5.478 4.660 -0.004 0.000 0.337 244 W C -1.798 174.621 176.519 -0.168 0.000 1.187 244 W CA -1.114 56.070 57.345 -0.269 0.000 1.166 244 W CB 1.316 30.286 29.460 -0.816 0.000 1.437 244 W HN 0.669 nan 8.180 nan 0.000 0.551 245 A N 1.317 124.345 122.820 0.345 0.000 2.386 245 A HA 0.916 5.235 4.320 -0.002 0.000 0.311 245 A C -1.316 176.688 177.584 0.700 0.000 1.068 245 A CA -0.556 51.741 52.037 0.434 0.000 0.743 245 A CB 1.444 20.579 19.000 0.225 0.000 1.258 245 A HN 1.279 nan 8.150 nan 0.000 0.429 246 A N 0.616 123.814 122.820 0.631 0.000 2.469 246 A HA 0.867 5.186 4.320 -0.002 0.000 0.299 246 A C -1.180 176.334 177.584 -0.116 0.000 1.098 246 A CA -0.599 51.605 52.037 0.279 0.000 0.737 246 A CB 1.692 20.713 19.000 0.034 0.000 1.312 246 A HN 2.115 nan 8.150 nan 0.000 0.414 247 V N 1.419 120.989 119.914 -0.572 0.000 2.841 247 V HA 0.624 4.743 4.120 -0.002 0.000 0.310 247 V C -1.161 174.587 176.094 -0.578 0.000 1.090 247 V CA -0.488 61.382 62.300 -0.716 0.000 0.930 247 V CB 2.169 33.219 31.823 -1.288 0.000 1.014 247 V HN 0.861 nan 8.190 nan 0.000 0.425 248 V N 6.698 126.361 119.914 -0.417 0.000 2.407 248 V HA 0.643 4.762 4.120 -0.002 0.000 0.278 248 V C 0.019 175.867 176.094 -0.410 0.000 1.037 248 V CA 0.034 62.117 62.300 -0.361 0.000 0.900 248 V CB 1.401 33.086 31.823 -0.231 0.000 0.983 248 V HN 0.952 nan 8.190 nan 0.000 0.459 249 V N 3.516 123.167 119.914 -0.439 0.000 3.040 249 V HA 0.765 4.884 4.120 -0.002 0.000 0.312 249 V C -2.939 173.035 176.094 -0.200 0.000 1.115 249 V CA -2.973 59.067 62.300 -0.434 0.000 0.998 249 V CB 2.243 33.580 31.823 -0.809 0.000 1.042 249 V HN 0.639 nan 8.190 nan 0.000 0.433 250 P HA 0.285 nan 4.420 nan 0.000 0.271 250 P C -0.122 177.189 177.300 0.018 0.000 1.220 250 P CA 0.334 63.442 63.100 0.013 0.000 0.768 250 P CB 0.641 32.382 31.700 0.069 0.000 0.848 251 S N 2.387 118.104 115.700 0.029 0.000 2.552 251 S HA 0.304 4.773 4.470 -0.002 0.000 0.289 251 S C 1.618 176.265 174.600 0.079 0.000 1.304 251 S CA 1.223 59.457 58.200 0.055 0.000 1.063 251 S CB -0.425 62.814 63.200 0.064 0.000 0.848 251 S HN 0.897 nan 8.310 nan 0.000 0.499 252 G N 2.394 111.247 108.800 0.090 0.000 2.217 252 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.246 252 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.246 252 G C 0.458 175.426 174.900 0.113 0.000 0.990 252 G CA -0.079 45.078 45.100 0.094 0.000 0.627 252 G HN 0.597 nan 8.290 nan 0.000 0.522 253 Q N 0.104 119.982 119.800 0.130 0.000 2.204 253 Q HA 0.313 4.652 4.340 -0.002 0.000 0.209 253 Q C 1.671 177.841 176.000 0.285 0.000 0.861 253 Q CA 0.472 56.387 55.803 0.187 0.000 0.971 253 Q CB 0.561 29.423 28.738 0.207 0.000 1.095 253 Q HN 0.637 nan 8.270 nan 0.000 0.486 254 E N 0.705 121.042 120.200 0.229 0.000 2.160 254 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 254 E C 1.567 178.398 176.600 0.386 0.000 0.991 254 E CA 0.971 57.536 56.400 0.275 0.000 0.810 254 E CB 0.155 30.004 29.700 0.248 0.000 0.742 254 E HN 0.197 nan 8.360 nan 0.000 0.466 255 Q N 0.039 120.013 119.800 0.290 0.000 2.437 255 Q HA -0.028 4.311 4.340 -0.002 0.000 0.210 255 Q C 1.652 177.766 176.000 0.191 0.000 0.972 255 Q CA 0.689 56.631 55.803 0.233 0.000 0.903 255 Q CB -0.018 28.811 28.738 0.153 0.000 0.967 255 Q HN 0.351 nan 8.270 nan 0.000 0.486 256 R N -0.621 119.983 120.500 0.173 0.000 2.235 256 R HA -0.041 4.297 4.340 -0.002 0.000 0.213 256 R C 0.017 176.242 176.300 -0.126 0.000 1.059 256 R CA 0.484 56.558 56.100 -0.044 0.000 0.997 256 R CB 0.098 30.246 30.300 -0.254 0.000 0.884 256 R HN 0.167 nan 8.270 nan 0.000 0.462 257 Y N 0.570 120.979 120.300 0.183 0.000 2.330 257 Y HA 0.210 4.759 4.550 -0.001 0.000 0.336 257 Y C 0.469 176.606 175.900 0.396 0.000 1.036 257 Y CA -0.742 57.528 58.100 0.283 0.000 1.125 257 Y CB 1.786 40.356 38.460 0.185 0.000 1.194 257 Y HN -0.119 nan 8.280 nan 0.000 0.469 258 T N -0.573 114.303 114.554 0.537 0.000 2.876 258 T HA 0.474 4.823 4.350 -0.002 0.000 0.289 258 T C -0.898 173.858 174.700 0.093 0.000 1.014 258 T CA -0.861 61.401 62.100 0.269 0.000 0.986 258 T CB 1.171 70.107 68.868 0.113 0.000 1.021 258 T HN 0.769 nan 8.240 nan 0.000 0.458 259 c N 4.260 122.636 118.600 -0.373 0.000 2.341 259 c HA 0.600 5.169 4.570 -0.002 0.000 0.338 259 c C -0.380 173.366 174.090 -0.574 0.000 1.257 259 c CA -0.372 55.513 56.329 -0.740 0.000 1.883 259 c CB -0.707 41.206 42.510 -0.996 0.000 2.334 259 c HN 1.001 nan 8.230 nan 0.000 0.524 260 H N 4.287 123.189 119.070 -0.280 0.000 2.505 260 H HA 0.516 5.071 4.556 -0.002 0.000 0.338 260 H C -0.888 174.349 175.328 -0.151 0.000 1.057 260 H CA -0.357 55.601 56.048 -0.150 0.000 1.202 260 H CB 1.843 31.549 29.762 -0.093 0.000 1.466 260 H HN 0.508 nan 8.280 nan 0.000 0.499 261 V N 4.300 124.189 119.914 -0.042 0.000 2.444 261 V HA 0.208 4.327 4.120 -0.002 0.000 0.294 261 V C -0.297 175.779 176.094 -0.030 0.000 1.022 261 V CA -0.739 61.521 62.300 -0.066 0.000 0.850 261 V CB 1.814 33.583 31.823 -0.089 0.000 0.992 261 V HN 0.729 nan 8.190 nan 0.000 0.426 262 Q N 4.099 123.878 119.800 -0.035 0.000 2.333 262 Q HA 0.633 4.972 4.340 -0.002 0.000 0.267 262 Q C -1.003 175.000 176.000 0.005 0.000 1.012 262 Q CA -0.578 55.217 55.803 -0.014 0.000 0.824 262 Q CB 2.581 31.302 28.738 -0.028 0.000 1.290 262 Q HN 0.812 nan 8.270 nan 0.000 0.449 263 H N 1.084 120.099 119.070 -0.092 0.000 3.079 263 H HA 0.044 4.599 4.556 -0.002 0.000 0.356 263 H C -0.208 175.094 175.328 -0.043 0.000 1.221 263 H CA -0.239 55.749 56.048 -0.100 0.000 1.185 263 H CB 2.059 31.736 29.762 -0.142 0.000 1.882 263 H HN 0.902 nan 8.280 nan 0.000 0.543 264 E N 2.240 122.171 120.200 -0.448 0.000 2.209 264 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 264 E C 1.380 178.003 176.600 0.039 0.000 0.993 264 E CA 1.411 57.694 56.400 -0.195 0.000 0.819 264 E CB -0.221 29.324 29.700 -0.258 0.000 0.745 264 E HN 0.742 nan 8.360 nan 0.000 0.477 265 G N 0.253 109.244 108.800 0.319 0.000 2.920 265 G HA2 0.066 4.025 3.960 -0.002 0.000 0.208 265 G HA3 0.066 4.025 3.960 -0.002 0.000 0.208 265 G C 0.370 175.386 174.900 0.192 0.000 1.159 265 G CA -0.182 45.107 45.100 0.315 0.000 0.784 265 G HN 0.058 nan 8.290 nan 0.000 0.535 266 L N 0.649 121.967 121.223 0.159 0.000 2.298 266 L HA 0.318 4.656 4.340 -0.002 0.000 0.284 266 L C -1.393 175.512 176.870 0.058 0.000 1.013 266 L CA -1.894 53.000 54.840 0.089 0.000 0.824 266 L CB 2.251 44.354 42.059 0.073 0.000 1.221 266 L HN -0.118 nan 8.230 nan 0.000 0.418 267 P HA -0.150 nan 4.420 nan 0.000 0.215 267 P C 0.198 177.513 177.300 0.025 0.000 1.157 267 P CA 1.411 64.531 63.100 0.033 0.000 0.874 267 P CB 0.138 31.856 31.700 0.030 0.000 0.790 268 K N -0.666 119.750 120.400 0.026 0.000 2.385 268 K HA 0.568 4.887 4.320 -0.002 0.000 0.248 268 K C -2.961 173.654 176.600 0.024 0.000 0.955 268 K CA -2.200 54.100 56.287 0.022 0.000 0.816 268 K CB -0.320 32.192 32.500 0.020 0.000 1.250 268 K HN -0.129 nan 8.250 nan 0.000 0.434 269 P HA 0.256 nan 4.420 nan 0.000 0.269 269 P C -0.624 176.687 177.300 0.019 0.000 1.215 269 P CA -0.403 62.712 63.100 0.025 0.000 0.780 269 P CB 0.357 32.081 31.700 0.040 0.000 0.898 270 L N 1.379 122.600 121.223 -0.002 0.000 2.343 270 L HA 0.446 4.785 4.340 -0.002 0.000 0.275 270 L C 0.457 177.276 176.870 -0.085 0.000 1.056 270 L CA -0.242 54.581 54.840 -0.028 0.000 0.804 270 L CB 1.197 43.238 42.059 -0.030 0.000 1.203 270 L HN 0.284 nan 8.230 nan 0.000 0.440 271 T N 3.265 117.749 114.554 -0.116 0.000 2.812 271 T HA 0.651 5.000 4.350 -0.002 0.000 0.282 271 T C -0.565 174.032 174.700 -0.172 0.000 0.990 271 T CA -0.442 61.501 62.100 -0.262 0.000 0.960 271 T CB 1.500 70.240 68.868 -0.213 0.000 0.948 271 T HN 0.121 nan 8.240 nan 0.000 0.438 272 L N 2.785 123.886 121.223 -0.203 0.000 2.346 272 L HA 0.725 5.064 4.340 -0.002 0.000 0.274 272 L C 0.086 176.959 176.870 0.005 0.000 1.007 272 L CA -0.632 54.168 54.840 -0.067 0.000 0.818 272 L CB 1.877 43.915 42.059 -0.036 0.000 1.284 272 L HN 0.460 nan 8.230 nan 0.000 0.424 273 R N 1.470 122.026 120.500 0.093 0.000 2.725 273 R HA 0.269 4.608 4.340 -0.002 0.000 0.277 273 R C -1.327 175.126 176.300 0.255 0.000 0.987 273 R CA -0.707 55.509 56.100 0.193 0.000 0.901 273 R CB 1.619 32.000 30.300 0.135 0.000 1.207 273 R HN 0.775 nan 8.270 nan 0.000 0.463 274 W N 3.695 125.083 121.300 0.147 0.000 2.231 274 W HA 0.087 4.746 4.660 -0.003 0.000 0.341 274 W C 0.055 176.611 176.519 0.061 0.000 1.298 274 W CA 0.658 58.071 57.345 0.114 0.000 1.266 274 W CB 0.411 29.942 29.460 0.118 0.000 1.172 274 W HN 0.881 nan 8.180 nan 0.000 0.568 275 E N 0.000 119.613 120.200 -0.978 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 55.855 56.400 -0.908 0.000 0.976 275 E CB 0.000 29.214 29.700 -0.811 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440