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 3oam_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFTVVIPAR YQSTRLPGKP LADIGGKPMI QWVYEQAMQA GADRVIIATD DATA SEQUENCE DERVEQAVQA FGGVVCMTSP NHQSGTERLA EVVAKMAIPA DHIVVNVQGD DATA SEQUENCE EPLIPPAIIR QVADNLAACS APMATLAVEI EDEAEVFNPN AVKVITDKSG DATA SEQUENCE YALYFSRATI PWDRDNFAKA DKAIVQPLLR HIGIYAYRAG FINTYLDWQP DATA SEQUENCE SQLEKIECLE QLRVLWHGEK IHVAVALEAP PAGVDTPEDL EVVRRIVAER DATA SEQUENCE AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 S N 4.034 119.819 115.700 0.142 0.000 2.548 2 S HA 0.996 5.465 4.470 -0.000 0.000 0.286 2 S C -1.034 173.664 174.600 0.163 0.000 1.098 2 S CA -0.545 57.754 58.200 0.165 0.000 0.930 2 S CB 2.457 65.762 63.200 0.175 0.000 1.070 2 S HN 0.796 nan 8.310 nan 0.000 0.480 3 F N -1.380 118.545 119.950 -0.043 0.000 2.645 3 F HA 0.835 5.362 4.527 -0.000 0.000 0.310 3 F C -0.987 174.841 175.800 0.046 0.000 1.102 3 F CA -0.792 57.110 58.000 -0.163 0.000 0.952 3 F CB 1.220 40.150 39.000 -0.117 0.000 1.326 3 F HN 0.521 nan 8.300 nan 0.000 0.456 4 T N 2.110 116.763 114.554 0.164 0.000 2.856 4 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 4 T C -1.023 173.792 174.700 0.192 0.000 1.008 4 T CA -0.624 61.564 62.100 0.147 0.000 0.997 4 T CB 1.887 70.935 68.868 0.300 0.000 0.992 4 T HN 0.588 nan 8.240 nan 0.000 0.454 5 V N 3.496 123.468 119.914 0.098 0.000 2.435 5 V HA 0.499 4.618 4.120 -0.000 0.000 0.290 5 V C -0.229 175.927 176.094 0.104 0.000 1.030 5 V CA -0.655 61.730 62.300 0.143 0.000 0.881 5 V CB 1.725 33.612 31.823 0.105 0.000 0.983 5 V HN 0.677 nan 8.190 nan 0.000 0.445 6 V N 6.422 126.420 119.914 0.141 0.000 2.417 6 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 6 V C -0.278 175.898 176.094 0.136 0.000 1.024 6 V CA -0.405 61.971 62.300 0.128 0.000 0.861 6 V CB 1.768 33.667 31.823 0.126 0.000 0.985 6 V HN 0.688 nan 8.190 nan 0.000 0.436 7 I N 6.999 127.651 120.570 0.136 0.000 2.390 7 I HA 0.375 4.545 4.170 -0.000 0.000 0.283 7 I C -2.556 173.645 176.117 0.140 0.000 1.016 7 I CA -1.995 59.392 61.300 0.145 0.000 1.151 7 I CB 2.202 40.302 38.000 0.167 0.000 1.293 7 I HN 0.422 nan 8.210 nan 0.000 0.458 8 P HA 0.207 nan 4.420 nan 0.000 0.276 8 P C -0.806 176.565 177.300 0.119 0.000 1.235 8 P CA -0.256 62.912 63.100 0.113 0.000 0.772 8 P CB 1.044 32.804 31.700 0.100 0.000 0.871 9 A N 4.494 127.387 122.820 0.122 0.000 2.273 9 A HA 0.563 4.883 4.320 -0.000 0.000 0.315 9 A C -0.178 177.482 177.584 0.126 0.000 1.256 9 A CA -0.675 51.439 52.037 0.128 0.000 0.851 9 A CB 0.629 19.717 19.000 0.146 0.000 1.172 9 A HN 0.288 nan 8.150 nan 0.000 0.508 10 R N 2.610 123.177 120.500 0.112 0.000 2.265 10 R HA 0.182 4.522 4.340 -0.000 0.000 0.328 10 R C -0.177 176.198 176.300 0.124 0.000 0.969 10 R CA -0.401 55.767 56.100 0.114 0.000 0.832 10 R CB 0.388 30.739 30.300 0.084 0.000 1.139 10 R HN 0.888 nan 8.270 nan 0.000 0.457 11 Y N 1.778 122.104 120.300 0.043 0.000 2.263 11 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 11 Y C 0.519 176.439 175.900 0.034 0.000 1.130 11 Y CA 1.364 59.487 58.100 0.039 0.000 1.179 11 Y CB 0.703 39.183 38.460 0.032 0.000 0.998 11 Y HN 0.313 nan 8.280 nan 0.000 0.532 12 Q N 1.103 121.002 119.800 0.165 0.000 2.304 12 Q HA 0.264 4.603 4.340 -0.000 0.000 0.260 12 Q C -0.679 175.333 176.000 0.021 0.000 0.965 12 Q CA 0.024 55.890 55.803 0.105 0.000 0.898 12 Q CB 1.497 30.306 28.738 0.118 0.000 1.196 12 Q HN 0.218 nan 8.270 nan 0.000 0.402 13 S N 0.238 115.935 115.700 -0.007 0.000 2.548 13 S HA 0.230 4.700 4.470 -0.000 0.000 0.278 13 S C 0.590 175.186 174.600 -0.008 0.000 1.150 13 S CA -0.064 58.129 58.200 -0.013 0.000 0.907 13 S CB 0.937 64.115 63.200 -0.038 0.000 1.108 13 S HN 0.657 nan 8.310 nan 0.000 0.459 14 T N 2.255 116.811 114.554 0.002 0.000 2.985 14 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 14 T C 1.420 176.119 174.700 -0.002 0.000 1.076 14 T CA 0.498 62.601 62.100 0.004 0.000 1.135 14 T CB -0.174 68.700 68.868 0.010 0.000 0.890 14 T HN 0.608 nan 8.240 nan 0.000 0.480 15 R N 0.037 120.533 120.500 -0.007 0.000 2.206 15 R HA 0.438 4.778 4.340 -0.000 0.000 0.198 15 R C 0.514 176.803 176.300 -0.018 0.000 0.986 15 R CA 0.356 56.451 56.100 -0.009 0.000 1.029 15 R CB 0.298 30.595 30.300 -0.005 0.000 0.966 15 R HN 0.312 nan 8.270 nan 0.000 0.487 16 L N 2.488 123.692 121.223 -0.031 0.000 2.511 16 L HA 0.337 4.677 4.340 -0.000 0.000 0.252 16 L C -2.503 174.310 176.870 -0.094 0.000 1.542 16 L CA -1.888 52.922 54.840 -0.050 0.000 0.822 16 L CB 1.772 43.805 42.059 -0.043 0.000 1.050 16 L HN -0.161 nan 8.230 nan 0.000 0.516 17 P HA 0.036 nan 4.420 nan 0.000 0.265 17 P C 0.886 177.991 177.300 -0.324 0.000 1.193 17 P CA 0.912 63.922 63.100 -0.151 0.000 0.765 17 P CB 0.925 32.592 31.700 -0.055 0.000 0.823 18 G N 2.683 111.013 108.800 -0.784 0.000 2.221 18 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 18 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 18 G C 1.064 175.640 174.900 -0.540 0.000 1.041 18 G CA 0.528 44.826 45.100 -1.337 0.000 0.807 18 G HN 0.658 nan 8.290 nan 0.000 0.502 19 K N 0.398 120.593 120.400 -0.341 0.000 2.077 19 K HA -0.174 4.146 4.320 -0.000 0.000 0.213 19 K C -0.034 176.534 176.600 -0.055 0.000 1.051 19 K CA 2.013 58.219 56.287 -0.136 0.000 0.929 19 K CB -0.479 31.972 32.500 -0.082 0.000 0.715 19 K HN 0.459 nan 8.250 nan 0.000 0.451 20 P HA -0.132 nan 4.420 nan 0.000 0.221 20 P C 0.657 178.011 177.300 0.090 0.000 1.145 20 P CA 1.215 64.356 63.100 0.068 0.000 0.795 20 P CB 0.040 31.812 31.700 0.121 0.000 0.775 21 L N -2.381 118.878 121.223 0.060 0.000 2.728 21 L HA 0.327 4.667 4.340 -0.000 0.000 0.238 21 L C 0.848 177.757 176.870 0.065 0.000 1.143 21 L CA -0.655 54.240 54.840 0.092 0.000 0.937 21 L CB -0.369 41.775 42.059 0.141 0.000 1.225 21 L HN -0.178 nan 8.230 nan 0.000 0.507 22 A N 0.883 123.726 122.820 0.039 0.000 2.548 22 A HA -0.036 4.284 4.320 -0.000 0.000 0.247 22 A C -0.081 177.551 177.584 0.080 0.000 1.067 22 A CA 0.006 52.066 52.037 0.039 0.000 0.757 22 A CB -0.215 18.797 19.000 0.019 0.000 0.996 22 A HN 0.348 nan 8.150 nan 0.000 0.504 23 D N 1.874 122.320 120.400 0.076 0.000 2.371 23 D HA 0.372 5.011 4.640 -0.000 0.000 0.256 23 D C -0.421 175.951 176.300 0.120 0.000 1.193 23 D CA 0.289 54.350 54.000 0.102 0.000 0.881 23 D CB 0.157 41.003 40.800 0.077 0.000 1.143 23 D HN 0.388 nan 8.370 nan 0.000 0.473 24 I N 3.846 124.546 120.570 0.216 0.000 2.466 24 I HA 0.310 4.479 4.170 -0.000 0.000 0.279 24 I C 0.970 177.279 176.117 0.320 0.000 1.033 24 I CA -0.876 60.537 61.300 0.188 0.000 1.123 24 I CB 1.663 39.711 38.000 0.080 0.000 1.237 24 I HN 0.750 nan 8.210 nan 0.000 0.460 25 G N 4.260 113.164 108.800 0.173 0.000 2.305 25 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.287 25 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.287 25 G C 0.956 176.000 174.900 0.241 0.000 1.036 25 G CA 0.649 45.864 45.100 0.192 0.000 0.887 25 G HN 1.436 nan 8.290 nan 0.000 0.505 26 G N -1.943 106.963 108.800 0.175 0.000 2.157 26 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.239 26 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.239 26 G C 0.124 175.052 174.900 0.047 0.000 0.982 26 G CA 0.925 46.085 45.100 0.101 0.000 0.650 26 G HN 1.125 nan 8.290 nan 0.000 0.527 27 K N 0.863 121.312 120.400 0.083 0.000 2.422 27 K HA 0.526 4.845 4.320 -0.000 0.000 0.251 27 K C -2.757 173.853 176.600 0.016 0.000 0.933 27 K CA -2.176 54.030 56.287 -0.136 0.000 0.798 27 K CB 3.212 35.292 32.500 -0.700 0.000 1.238 27 K HN -0.022 nan 8.250 nan 0.000 0.428 28 P HA -0.030 nan 4.420 nan 0.000 0.272 28 P C 0.513 177.896 177.300 0.138 0.000 1.223 28 P CA -0.087 63.059 63.100 0.078 0.000 0.784 28 P CB 0.701 32.456 31.700 0.091 0.000 0.923 29 M N 2.361 122.088 119.600 0.212 0.000 2.108 29 M HA -0.235 4.245 4.480 -0.000 0.000 0.257 29 M C 1.645 178.080 176.300 0.224 0.000 1.071 29 M CA 2.107 57.568 55.300 0.268 0.000 1.093 29 M CB -0.531 32.160 32.600 0.151 0.000 1.345 29 M HN 0.221 nan 8.290 nan 0.000 0.403 30 I N 0.496 121.159 120.570 0.156 0.000 2.361 30 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 30 I C 2.338 178.517 176.117 0.104 0.000 1.133 30 I CA 1.647 63.048 61.300 0.168 0.000 1.413 30 I CB -0.508 37.615 38.000 0.205 0.000 1.073 30 I HN 0.492 nan 8.210 nan 0.000 0.424 31 Q N -0.827 118.880 119.800 -0.155 0.000 2.079 31 Q HA -0.237 4.103 4.340 -0.000 0.000 0.200 31 Q C 2.175 177.931 176.000 -0.406 0.000 0.974 31 Q CA 2.008 57.384 55.803 -0.712 0.000 0.840 31 Q CB -0.324 27.679 28.738 -1.224 0.000 0.898 31 Q HN 0.617 nan 8.270 nan 0.000 0.430 32 W N -0.311 120.914 121.300 -0.124 0.000 2.358 32 W HA -0.196 4.463 4.660 -0.000 0.000 0.303 32 W C 2.117 178.640 176.519 0.007 0.000 1.208 32 W CA 0.826 58.138 57.345 -0.055 0.000 1.274 32 W CB -0.334 29.105 29.460 -0.035 0.000 1.138 32 W HN 0.016 nan 8.180 nan 0.000 0.515 33 V N -0.499 119.570 119.914 0.258 0.000 2.295 33 V HA -0.365 3.755 4.120 -0.000 0.000 0.246 33 V C 1.799 178.005 176.094 0.187 0.000 1.049 33 V CA 1.939 64.357 62.300 0.197 0.000 1.024 33 V CB -1.497 30.433 31.823 0.178 0.000 0.648 33 V HN 0.205 nan 8.190 nan 0.000 0.447 34 Y N 1.294 121.629 120.300 0.058 0.000 2.151 34 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 34 Y C 2.590 178.507 175.900 0.028 0.000 1.166 34 Y CA 2.325 60.462 58.100 0.061 0.000 1.163 34 Y CB -0.092 38.415 38.460 0.078 0.000 0.974 34 Y HN 0.350 nan 8.280 nan 0.000 0.511 35 E N -0.923 119.387 120.200 0.183 0.000 2.216 35 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 35 E C 2.127 178.783 176.600 0.094 0.000 0.988 35 E CA 0.737 57.203 56.400 0.110 0.000 0.834 35 E CB -0.013 29.700 29.700 0.021 0.000 0.772 35 E HN 0.527 nan 8.360 nan 0.000 0.479 36 Q N 0.240 120.111 119.800 0.118 0.000 2.079 36 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 36 Q C 2.214 178.255 176.000 0.068 0.000 0.974 36 Q CA 1.323 57.186 55.803 0.100 0.000 0.840 36 Q CB -0.348 28.455 28.738 0.108 0.000 0.898 36 Q HN 0.248 nan 8.270 nan 0.000 0.430 37 A N 0.767 123.611 122.820 0.040 0.000 1.902 37 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 37 A C 2.217 179.781 177.584 -0.033 0.000 1.181 37 A CA 1.558 53.602 52.037 0.011 0.000 0.623 37 A CB -0.525 18.442 19.000 -0.056 0.000 0.818 37 A HN 0.307 nan 8.150 nan 0.000 0.443 38 M N -1.233 118.322 119.600 -0.075 0.000 2.108 38 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 38 M C 2.491 178.788 176.300 -0.005 0.000 1.066 38 M CA 2.097 57.359 55.300 -0.062 0.000 1.107 38 M CB -0.356 32.231 32.600 -0.021 0.000 1.356 38 M HN 0.637 nan 8.290 nan 0.000 0.406 39 Q N 0.267 120.085 119.800 0.031 0.000 2.226 39 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 39 Q C 1.803 177.843 176.000 0.066 0.000 0.975 39 Q CA 1.396 57.228 55.803 0.048 0.000 0.866 39 Q CB -0.025 28.749 28.738 0.060 0.000 0.915 39 Q HN 0.542 nan 8.270 nan 0.000 0.440 40 A N -0.248 122.627 122.820 0.092 0.000 2.168 40 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 40 A C 1.511 179.235 177.584 0.233 0.000 1.152 40 A CA 0.979 53.115 52.037 0.165 0.000 0.716 40 A CB -0.533 18.605 19.000 0.229 0.000 0.794 40 A HN 0.648 nan 8.150 nan 0.000 0.465 41 G N -2.159 106.702 108.800 0.103 0.000 2.131 41 G HA2 0.137 4.097 3.960 -0.000 0.000 0.223 41 G HA3 0.137 4.097 3.960 -0.000 0.000 0.223 41 G C 0.351 175.114 174.900 -0.229 0.000 0.990 41 G CA 0.197 45.320 45.100 0.038 0.000 0.671 41 G HN 1.591 nan 8.290 nan 0.000 0.521 42 A N -0.076 122.462 122.820 -0.469 0.000 2.546 42 A HA 0.485 4.805 4.320 -0.000 0.000 0.243 42 A C 1.205 178.473 177.584 -0.526 0.000 1.063 42 A CA 1.049 52.471 52.037 -1.025 0.000 0.757 42 A CB 0.241 18.863 19.000 -0.629 0.000 0.991 42 A HN 0.226 nan 8.150 nan 0.000 0.503 43 D N 0.165 120.269 120.400 -0.493 0.000 2.264 43 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 43 D C 0.886 177.101 176.300 -0.143 0.000 0.966 43 D CA 1.427 55.301 54.000 -0.209 0.000 0.864 43 D CB 0.128 40.869 40.800 -0.099 0.000 0.933 43 D HN 0.591 nan 8.370 nan 0.000 0.499 44 R N -0.795 119.603 120.500 -0.169 0.000 2.594 44 R HA 0.445 4.785 4.340 -0.000 0.000 0.265 44 R C -2.144 174.074 176.300 -0.135 0.000 1.070 44 R CA -0.531 55.508 56.100 -0.100 0.000 0.909 44 R CB 1.577 31.854 30.300 -0.039 0.000 1.243 44 R HN -0.224 nan 8.270 nan 0.000 0.455 45 V N 5.058 124.877 119.914 -0.159 0.000 2.638 45 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 45 V C -0.491 175.575 176.094 -0.048 0.000 1.052 45 V CA -0.672 61.480 62.300 -0.247 0.000 0.885 45 V CB 2.047 33.429 31.823 -0.735 0.000 0.999 45 V HN 0.603 nan 8.190 nan 0.000 0.424 46 I N 5.159 125.759 120.570 0.051 0.000 2.468 46 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 46 I C -0.821 175.402 176.117 0.177 0.000 1.039 46 I CA -0.602 60.783 61.300 0.143 0.000 1.074 46 I CB 1.947 40.003 38.000 0.094 0.000 1.228 46 I HN 0.348 nan 8.210 nan 0.000 0.436 47 I N 5.040 125.752 120.570 0.236 0.000 2.416 47 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 47 I C 0.763 176.957 176.117 0.127 0.000 1.051 47 I CA -0.024 61.397 61.300 0.200 0.000 1.375 47 I CB 1.031 39.157 38.000 0.210 0.000 1.407 47 I HN 0.567 nan 8.210 nan 0.000 0.516 48 A N 5.232 128.122 122.820 0.117 0.000 2.276 48 A HA 0.706 5.026 4.320 -0.000 0.000 0.316 48 A C 0.090 177.730 177.584 0.093 0.000 1.229 48 A CA -0.362 51.730 52.037 0.091 0.000 0.851 48 A CB 1.121 20.171 19.000 0.083 0.000 1.165 48 A HN 0.733 nan 8.150 nan 0.000 0.513 49 T N 0.262 114.862 114.554 0.077 0.000 2.853 49 T HA 0.482 4.832 4.350 -0.000 0.000 0.311 49 T C -0.871 173.860 174.700 0.052 0.000 1.307 49 T CA 0.019 62.164 62.100 0.075 0.000 1.019 49 T CB 1.413 70.327 68.868 0.077 0.000 1.264 49 T HN 0.674 nan 8.240 nan 0.000 0.497 50 D N 0.832 121.259 120.400 0.046 0.000 2.431 50 D HA 0.229 4.869 4.640 -0.000 0.000 0.213 50 D C -0.019 176.271 176.300 -0.016 0.000 1.130 50 D CA -0.186 53.822 54.000 0.013 0.000 0.834 50 D CB 0.384 41.189 40.800 0.009 0.000 0.985 50 D HN 0.396 nan 8.370 nan 0.000 0.504 51 D N 0.903 121.293 120.400 -0.017 0.000 2.308 51 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 51 D C 0.506 176.756 176.300 -0.083 0.000 1.059 51 D CA -0.239 53.709 54.000 -0.087 0.000 0.830 51 D CB 1.752 42.465 40.800 -0.145 0.000 1.161 51 D HN -0.049 nan 8.370 nan 0.000 0.494 52 E N 2.119 122.256 120.200 -0.105 0.000 2.204 52 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 52 E C 1.590 178.143 176.600 -0.078 0.000 0.989 52 E CA 0.741 57.093 56.400 -0.081 0.000 0.824 52 E CB 0.416 30.070 29.700 -0.076 0.000 0.756 52 E HN 0.384 nan 8.360 nan 0.000 0.477 53 R N 0.261 120.692 120.500 -0.116 0.000 2.092 53 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 53 R C 2.399 178.703 176.300 0.006 0.000 1.119 53 R CA 0.932 56.992 56.100 -0.067 0.000 0.970 53 R CB -0.183 30.050 30.300 -0.112 0.000 0.864 53 R HN 0.023 nan 8.270 nan 0.000 0.440 54 V N 1.002 120.931 119.914 0.026 0.000 2.307 54 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 54 V C 2.286 178.385 176.094 0.009 0.000 1.045 54 V CA 1.839 64.183 62.300 0.075 0.000 1.024 54 V CB -0.501 31.394 31.823 0.121 0.000 0.651 54 V HN 0.373 nan 8.190 nan 0.000 0.449 55 E N 0.080 120.268 120.200 -0.020 0.000 2.049 55 E HA -0.325 4.025 4.350 -0.000 0.000 0.198 55 E C 2.299 178.847 176.600 -0.087 0.000 1.007 55 E CA 2.056 58.424 56.400 -0.054 0.000 0.809 55 E CB -0.117 29.555 29.700 -0.048 0.000 0.749 55 E HN 0.683 nan 8.360 nan 0.000 0.450 56 Q N -0.336 119.424 119.800 -0.066 0.000 2.084 56 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 56 Q C 2.193 178.141 176.000 -0.086 0.000 0.978 56 Q CA 1.359 57.119 55.803 -0.071 0.000 0.844 56 Q CB -0.154 28.556 28.738 -0.045 0.000 0.898 56 Q HN 0.352 nan 8.270 nan 0.000 0.426 57 A N 0.283 123.073 122.820 -0.050 0.000 1.902 57 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 57 A C 2.315 179.807 177.584 -0.153 0.000 1.181 57 A CA 1.311 53.337 52.037 -0.018 0.000 0.623 57 A CB -0.608 18.437 19.000 0.075 0.000 0.818 57 A HN 0.210 nan 8.150 nan 0.000 0.443 58 V N -0.138 119.599 119.914 -0.295 0.000 2.358 58 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 58 V C 2.588 178.123 176.094 -0.933 0.000 1.047 58 V CA 2.171 63.956 62.300 -0.859 0.000 1.035 58 V CB -0.981 30.561 31.823 -0.469 0.000 0.658 58 V HN 0.628 nan 8.190 nan 0.000 0.452 59 Q N -0.032 119.495 119.800 -0.456 0.000 2.135 59 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 59 Q C 2.344 178.162 176.000 -0.303 0.000 0.981 59 Q CA 1.721 57.323 55.803 -0.335 0.000 0.856 59 Q CB -0.407 28.218 28.738 -0.189 0.000 0.902 59 Q HN 0.682 nan 8.270 nan 0.000 0.425 60 A N 0.739 123.409 122.820 -0.251 0.000 2.067 60 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 60 A C 1.505 179.047 177.584 -0.071 0.000 1.158 60 A CA 0.861 52.823 52.037 -0.125 0.000 0.661 60 A CB -0.554 18.415 19.000 -0.051 0.000 0.801 60 A HN 0.562 nan 8.150 nan 0.000 0.452 61 F N -2.379 117.489 119.950 -0.138 0.000 2.693 61 F HA 0.501 5.028 4.527 -0.000 0.000 0.303 61 F C 1.149 176.845 175.800 -0.174 0.000 1.097 61 F CA -0.223 57.676 58.000 -0.168 0.000 1.330 61 F CB -0.588 38.279 39.000 -0.221 0.000 1.067 61 F HN 0.237 nan 8.300 nan 0.000 0.565 62 G N 0.313 108.952 108.800 -0.268 0.000 2.148 62 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.254 62 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.254 62 G C 0.656 175.403 174.900 -0.256 0.000 0.981 62 G CA -0.140 44.849 45.100 -0.186 0.000 0.670 62 G HN 0.961 nan 8.290 nan 0.000 0.528 63 G N -0.990 107.398 108.800 -0.687 0.000 2.503 63 G HA2 0.580 4.540 3.960 -0.000 0.000 0.257 63 G HA3 0.580 4.540 3.960 -0.000 0.000 0.257 63 G C 0.279 175.009 174.900 -0.283 0.000 1.214 63 G CA 0.129 44.820 45.100 -0.682 0.000 0.839 63 G HN 0.927 nan 8.290 nan 0.000 0.559 64 V N 1.003 120.955 119.914 0.063 0.000 2.530 64 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 64 V C 0.252 176.387 176.094 0.069 0.000 1.048 64 V CA -0.420 61.925 62.300 0.074 0.000 0.997 64 V CB 1.095 33.001 31.823 0.138 0.000 0.987 64 V HN 0.513 nan 8.190 nan 0.000 0.477 65 V N 5.857 125.773 119.914 0.002 0.000 2.686 65 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 65 V C -0.767 175.335 176.094 0.014 0.000 1.065 65 V CA -0.469 61.837 62.300 0.010 0.000 0.894 65 V CB 1.900 33.698 31.823 -0.042 0.000 1.004 65 V HN 1.049 nan 8.190 nan 0.000 0.424 66 C N 8.803 128.123 119.300 0.034 0.000 2.298 66 C HA 0.642 5.102 4.460 -0.000 0.000 0.323 66 C C 0.046 175.053 174.990 0.029 0.000 1.284 66 C CA -0.968 58.067 59.018 0.028 0.000 1.577 66 C CB 0.542 28.304 27.740 0.037 0.000 2.249 66 C HN 0.891 nan 8.230 nan 0.000 0.497 67 M N 5.852 125.461 119.600 0.015 0.000 2.217 67 M HA 0.258 4.738 4.480 -0.000 0.000 0.352 67 M C 0.761 177.077 176.300 0.027 0.000 1.376 67 M CA 0.567 55.875 55.300 0.014 0.000 1.107 67 M CB 0.539 33.137 32.600 -0.004 0.000 1.723 67 M HN 0.882 nan 8.290 nan 0.000 0.461 68 T N -0.285 114.294 114.554 0.042 0.000 2.950 68 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 68 T C 0.206 174.911 174.700 0.009 0.000 1.035 68 T CA -0.952 61.193 62.100 0.075 0.000 1.028 68 T CB 1.623 70.583 68.868 0.153 0.000 1.109 68 T HN 0.562 nan 8.240 nan 0.000 0.514 69 S N 1.869 117.522 115.700 -0.078 0.000 2.549 69 S HA 0.200 4.669 4.470 -0.000 0.000 0.286 69 S C -1.191 173.256 174.600 -0.256 0.000 1.314 69 S CA -1.308 56.726 58.200 -0.278 0.000 1.062 69 S CB 0.156 63.008 63.200 -0.580 0.000 0.865 69 S HN 0.640 nan 8.310 nan 0.000 0.498 70 P HA 0.018 nan 4.420 nan 0.000 0.233 70 P C 0.121 177.353 177.300 -0.112 0.000 1.167 70 P CA 0.606 63.648 63.100 -0.097 0.000 0.770 70 P CB -0.009 31.651 31.700 -0.066 0.000 0.837 71 N N -0.803 117.772 118.700 -0.208 0.000 2.268 71 N HA 0.009 4.749 4.740 -0.000 0.000 0.204 71 N C 0.395 175.836 175.510 -0.114 0.000 1.124 71 N CA 0.129 53.090 53.050 -0.148 0.000 0.838 71 N CB -0.367 38.038 38.487 -0.136 0.000 0.994 71 N HN 0.301 nan 8.380 nan 0.000 0.489 72 H N 0.890 119.950 119.070 -0.016 0.000 2.690 72 H HA 0.167 4.723 4.556 -0.000 0.000 0.365 72 H C 1.252 176.568 175.328 -0.020 0.000 1.142 72 H CA 0.285 56.319 56.048 -0.023 0.000 1.417 72 H CB 1.363 31.110 29.762 -0.026 0.000 1.446 72 H HN 0.086 nan 8.280 nan 0.000 0.599 73 Q N 0.784 120.653 119.800 0.115 0.000 2.423 73 Q HA 0.097 4.436 4.340 -0.000 0.000 0.231 73 Q C 0.322 176.331 176.000 0.016 0.000 0.894 73 Q CA 0.350 56.179 55.803 0.044 0.000 0.938 73 Q CB 0.676 29.426 28.738 0.020 0.000 1.079 73 Q HN 0.616 nan 8.270 nan 0.000 0.552 74 S N -1.725 113.964 115.700 -0.018 0.000 2.599 74 S HA 0.603 5.072 4.470 -0.000 0.000 0.287 74 S C 0.754 175.306 174.600 -0.080 0.000 1.105 74 S CA -0.365 57.802 58.200 -0.055 0.000 0.899 74 S CB 1.614 64.752 63.200 -0.104 0.000 1.100 74 S HN 0.124 nan 8.310 nan 0.000 0.482 75 G N 0.208 108.973 108.800 -0.059 0.000 2.776 75 G HA2 0.129 4.089 3.960 -0.000 0.000 0.209 75 G HA3 0.129 4.089 3.960 -0.000 0.000 0.209 75 G C 0.641 175.468 174.900 -0.122 0.000 1.145 75 G CA 0.757 45.827 45.100 -0.050 0.000 0.791 75 G HN 0.721 nan 8.290 nan 0.000 0.530 76 T N 0.218 114.640 114.554 -0.220 0.000 2.983 76 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 76 T C 2.079 176.567 174.700 -0.353 0.000 1.037 76 T CA 0.689 62.582 62.100 -0.346 0.000 1.142 76 T CB 0.091 68.623 68.868 -0.561 0.000 0.876 76 T HN 0.383 nan 8.240 nan 0.000 0.455 77 E N 1.190 121.179 120.200 -0.352 0.000 2.118 77 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 77 E C 2.320 178.518 176.600 -0.669 0.000 0.992 77 E CA 0.845 56.968 56.400 -0.462 0.000 0.804 77 E CB -0.038 29.407 29.700 -0.426 0.000 0.741 77 E HN 0.271 nan 8.360 nan 0.000 0.458 78 R N 0.481 120.679 120.500 -0.504 0.000 2.073 78 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 78 R C 2.288 178.480 176.300 -0.180 0.000 1.134 78 R CA 1.007 56.922 56.100 -0.308 0.000 0.952 78 R CB -0.217 30.035 30.300 -0.081 0.000 0.850 78 R HN 0.119 nan 8.270 nan 0.000 0.433 79 L N 0.535 121.659 121.223 -0.165 0.000 2.093 79 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 79 L C 2.290 179.078 176.870 -0.137 0.000 1.085 79 L CA 1.937 56.708 54.840 -0.116 0.000 0.755 79 L CB -0.530 41.448 42.059 -0.135 0.000 0.904 79 L HN 0.298 nan 8.230 nan 0.000 0.435 80 A N -1.083 121.613 122.820 -0.206 0.000 1.940 80 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 80 A C 2.328 179.840 177.584 -0.121 0.000 1.176 80 A CA 1.999 53.927 52.037 -0.182 0.000 0.631 80 A CB -0.643 18.220 19.000 -0.228 0.000 0.814 80 A HN 0.571 nan 8.150 nan 0.000 0.446 81 E N -0.342 119.784 120.200 -0.123 0.000 2.106 81 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 81 E C 1.901 178.497 176.600 -0.007 0.000 0.984 81 E CA 1.168 57.548 56.400 -0.032 0.000 0.806 81 E CB -0.074 29.665 29.700 0.065 0.000 0.750 81 E HN 0.363 nan 8.360 nan 0.000 0.458 82 V N 0.572 120.480 119.914 -0.011 0.000 2.295 82 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 82 V C 2.428 178.526 176.094 0.007 0.000 1.049 82 V CA 1.431 63.738 62.300 0.011 0.000 1.024 82 V CB -0.407 31.431 31.823 0.025 0.000 0.648 82 V HN 0.194 nan 8.190 nan 0.000 0.447 83 V N 0.287 120.198 119.914 -0.005 0.000 2.392 83 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 83 V C 2.639 178.729 176.094 -0.007 0.000 1.059 83 V CA 2.150 64.451 62.300 0.001 0.000 1.051 83 V CB -1.102 30.714 31.823 -0.012 0.000 0.658 83 V HN 0.573 nan 8.190 nan 0.000 0.455 84 A N -0.502 122.308 122.820 -0.017 0.000 1.854 84 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 84 A C 2.311 179.891 177.584 -0.007 0.000 1.192 84 A CA 1.634 53.662 52.037 -0.015 0.000 0.611 84 A CB -0.384 18.604 19.000 -0.020 0.000 0.832 84 A HN 0.491 nan 8.150 nan 0.000 0.442 85 K N -0.895 119.505 120.400 -0.001 0.000 2.097 85 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 85 K C 1.419 178.018 176.600 -0.001 0.000 1.050 85 K CA 1.280 57.568 56.287 0.002 0.000 0.938 85 K CB -0.157 32.349 32.500 0.009 0.000 0.718 85 K HN 0.381 nan 8.250 nan 0.000 0.442 86 M N -0.419 119.181 119.600 0.001 0.000 2.495 86 M HA 0.188 4.668 4.480 -0.000 0.000 0.237 86 M C 0.414 176.707 176.300 -0.012 0.000 1.131 86 M CA 0.119 55.417 55.300 -0.002 0.000 1.032 86 M CB -0.029 32.575 32.600 0.007 0.000 1.513 86 M HN 0.109 nan 8.290 nan 0.000 0.488 87 A N 1.711 124.525 122.820 -0.011 0.000 2.687 87 A HA -0.187 4.133 4.320 -0.000 0.000 0.299 87 A C 0.200 177.771 177.584 -0.022 0.000 1.497 87 A CA 0.308 52.336 52.037 -0.015 0.000 0.751 87 A CB -2.662 16.328 19.000 -0.018 0.000 1.048 87 A HN 0.563 nan 8.150 nan 0.000 0.464 88 I N 1.611 122.175 120.570 -0.010 0.000 2.517 88 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 88 I C -1.181 174.947 176.117 0.018 0.000 1.106 88 I CA -1.561 59.734 61.300 -0.008 0.000 1.402 88 I CB 0.449 38.476 38.000 0.046 0.000 1.399 88 I HN 0.283 nan 8.210 nan 0.000 0.535 89 P HA 0.032 nan 4.420 nan 0.000 0.269 89 P C 0.363 177.716 177.300 0.089 0.000 1.215 89 P CA -0.263 62.860 63.100 0.040 0.000 0.780 89 P CB 0.944 32.662 31.700 0.030 0.000 0.898 90 A N 2.493 125.354 122.820 0.068 0.000 2.019 90 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 90 A C 1.513 179.158 177.584 0.101 0.000 1.164 90 A CA 1.683 53.764 52.037 0.075 0.000 0.644 90 A CB -0.868 18.160 19.000 0.048 0.000 0.805 90 A HN 0.683 nan 8.150 nan 0.000 0.449 91 D N -1.752 118.712 120.400 0.107 0.000 2.354 91 D HA -0.029 4.611 4.640 -0.000 0.000 0.209 91 D C 0.456 176.839 176.300 0.139 0.000 1.015 91 D CA -0.108 53.955 54.000 0.106 0.000 0.867 91 D CB -0.568 40.283 40.800 0.085 0.000 0.933 91 D HN 0.536 nan 8.370 nan 0.000 0.520 92 H N 0.977 120.089 119.070 0.070 0.000 2.803 92 H HA 0.246 4.802 4.556 -0.000 0.000 0.330 92 H C 0.161 175.560 175.328 0.117 0.000 1.057 92 H CA -0.193 55.906 56.048 0.085 0.000 1.458 92 H CB 0.488 30.293 29.762 0.072 0.000 1.470 92 H HN -0.084 nan 8.280 nan 0.000 0.560 93 I N 5.977 126.351 120.570 -0.325 0.000 2.471 93 I HA 0.055 4.225 4.170 -0.000 0.000 0.286 93 I C -0.355 175.728 176.117 -0.057 0.000 1.079 93 I CA -0.256 60.968 61.300 -0.126 0.000 1.398 93 I CB 0.595 38.539 38.000 -0.093 0.000 1.403 93 I HN 0.267 nan 8.210 nan 0.000 0.530 94 V N 7.584 127.584 119.914 0.144 0.000 2.459 94 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 94 V C 0.007 176.260 176.094 0.266 0.000 1.029 94 V CA -0.684 61.758 62.300 0.237 0.000 0.874 94 V CB 2.028 34.010 31.823 0.265 0.000 0.985 94 V HN 0.380 nan 8.190 nan 0.000 0.438 95 V N 3.997 124.069 119.914 0.263 0.000 2.459 95 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 95 V C 0.009 176.252 176.094 0.247 0.000 1.029 95 V CA -0.728 61.703 62.300 0.219 0.000 0.874 95 V CB 1.826 33.751 31.823 0.171 0.000 0.985 95 V HN 0.862 nan 8.190 nan 0.000 0.438 96 N N 4.043 122.913 118.700 0.284 0.000 2.426 96 N HA 0.399 5.139 4.740 -0.000 0.000 0.257 96 N C -1.131 174.507 175.510 0.213 0.000 1.002 96 N CA -0.047 53.172 53.050 0.283 0.000 0.942 96 N CB 1.649 40.384 38.487 0.413 0.000 1.112 96 N HN 0.413 nan 8.380 nan 0.000 0.499 97 V N 3.653 123.668 119.914 0.168 0.000 2.495 97 V HA 0.276 4.396 4.120 -0.000 0.000 0.298 97 V C 0.047 176.216 176.094 0.125 0.000 1.031 97 V CA -0.952 61.425 62.300 0.128 0.000 0.871 97 V CB 1.761 33.651 31.823 0.112 0.000 0.988 97 V HN 0.541 nan 8.190 nan 0.000 0.432 98 Q N 2.302 122.167 119.800 0.107 0.000 2.364 98 Q HA 0.174 4.514 4.340 -0.000 0.000 0.267 98 Q C 1.294 177.355 176.000 0.101 0.000 0.999 98 Q CA 0.500 56.364 55.803 0.102 0.000 0.886 98 Q CB 1.103 29.890 28.738 0.082 0.000 1.243 98 Q HN 0.966 nan 8.270 nan 0.000 0.415 99 G N 1.765 110.629 108.800 0.107 0.000 2.848 99 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.208 99 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.208 99 G C 0.276 175.237 174.900 0.101 0.000 1.152 99 G CA 0.285 45.455 45.100 0.117 0.000 0.789 99 G HN 0.612 nan 8.290 nan 0.000 0.531 100 D N -0.613 119.834 120.400 0.078 0.000 2.463 100 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 100 D C 0.407 176.736 176.300 0.050 0.000 1.174 100 D CA -0.316 53.719 54.000 0.059 0.000 0.829 100 D CB 0.024 40.850 40.800 0.042 0.000 0.993 100 D HN 0.262 nan 8.370 nan 0.000 0.497 101 E N 1.341 121.578 120.200 0.063 0.000 3.406 101 E HA 0.135 4.485 4.350 -0.000 0.000 0.210 101 E C -1.835 174.803 176.600 0.063 0.000 1.167 101 E CA -1.575 54.854 56.400 0.048 0.000 1.132 101 E CB 1.376 31.101 29.700 0.041 0.000 1.309 101 E HN 0.135 nan 8.360 nan 0.000 0.424 102 P HA -0.107 nan 4.420 nan 0.000 0.226 102 P C 0.769 178.094 177.300 0.042 0.000 1.153 102 P CA 0.826 63.983 63.100 0.096 0.000 0.777 102 P CB 0.313 32.043 31.700 0.050 0.000 0.794 103 L N -0.733 120.488 121.223 -0.004 0.000 2.818 103 L HA 0.313 4.653 4.340 -0.000 0.000 0.243 103 L C 1.229 178.100 176.870 0.001 0.000 1.185 103 L CA -0.729 54.097 54.840 -0.023 0.000 0.988 103 L CB 0.017 42.038 42.059 -0.062 0.000 1.292 103 L HN -0.100 nan 8.230 nan 0.000 0.519 104 I N 3.009 123.593 120.570 0.023 0.000 2.741 104 I HA 0.041 4.211 4.170 -0.000 0.000 0.288 104 I C -1.876 174.255 176.117 0.023 0.000 1.192 104 I CA -1.338 59.974 61.300 0.020 0.000 1.426 104 I CB 0.939 38.959 38.000 0.033 0.000 1.367 104 I HN -0.086 nan 8.210 nan 0.000 0.563 105 P HA 0.122 nan 4.420 nan 0.000 0.266 105 P C -2.202 175.112 177.300 0.023 0.000 1.215 105 P CA -1.015 62.092 63.100 0.012 0.000 0.763 105 P CB 0.296 31.995 31.700 -0.002 0.000 0.806 106 P HA -0.220 nan 4.420 nan 0.000 0.216 106 P C 1.296 178.621 177.300 0.041 0.000 1.150 106 P CA 1.691 64.823 63.100 0.053 0.000 0.837 106 P CB -0.221 31.514 31.700 0.059 0.000 0.786 107 A N 0.028 122.862 122.820 0.023 0.000 1.978 107 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 107 A C 2.089 179.665 177.584 -0.014 0.000 1.170 107 A CA 1.761 53.802 52.037 0.007 0.000 0.636 107 A CB -1.612 17.389 19.000 0.001 0.000 0.810 107 A HN 0.383 nan 8.150 nan 0.000 0.448 108 I N -3.464 117.096 120.570 -0.016 0.000 2.876 108 I HA -0.013 4.156 4.170 -0.000 0.000 0.264 108 I C 1.968 178.055 176.117 -0.051 0.000 1.204 108 I CA 0.846 62.124 61.300 -0.036 0.000 1.485 108 I CB -0.269 37.708 38.000 -0.037 0.000 1.103 108 I HN 0.193 nan 8.210 nan 0.000 0.446 109 I N 1.370 121.926 120.570 -0.022 0.000 2.202 109 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 109 I C 2.804 178.827 176.117 -0.157 0.000 1.091 109 I CA 1.272 62.559 61.300 -0.022 0.000 1.368 109 I CB -0.390 37.662 38.000 0.087 0.000 1.058 109 I HN 0.228 nan 8.210 nan 0.000 0.410 110 R N 1.194 121.624 120.500 -0.116 0.000 2.092 110 R HA -0.195 4.144 4.340 -0.000 0.000 0.231 110 R C 2.223 178.369 176.300 -0.257 0.000 1.119 110 R CA 1.620 57.575 56.100 -0.242 0.000 0.970 110 R CB -0.620 29.662 30.300 -0.030 0.000 0.864 110 R HN 0.426 nan 8.270 nan 0.000 0.440 111 Q N -0.368 119.344 119.800 -0.147 0.000 2.061 111 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 111 Q C 1.925 177.840 176.000 -0.141 0.000 0.984 111 Q CA 2.104 57.837 55.803 -0.117 0.000 0.846 111 Q CB -0.259 28.436 28.738 -0.071 0.000 0.902 111 Q HN 0.294 nan 8.270 nan 0.000 0.421 112 V N 0.579 120.403 119.914 -0.149 0.000 2.427 112 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 112 V C 2.144 178.124 176.094 -0.191 0.000 1.051 112 V CA 1.888 64.111 62.300 -0.129 0.000 1.048 112 V CB -0.587 31.176 31.823 -0.101 0.000 0.666 112 V HN 0.537 nan 8.190 nan 0.000 0.456 113 A N -0.464 122.152 122.820 -0.340 0.000 1.877 113 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 113 A C 1.982 179.390 177.584 -0.293 0.000 1.186 113 A CA 1.983 53.761 52.037 -0.432 0.000 0.620 113 A CB -0.775 17.592 19.000 -1.055 0.000 0.822 113 A HN 0.585 nan 8.150 nan 0.000 0.443 114 D N 0.191 120.428 120.400 -0.271 0.000 2.123 114 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 114 D C 1.659 177.866 176.300 -0.155 0.000 0.992 114 D CA 1.325 55.223 54.000 -0.170 0.000 0.833 114 D CB -0.409 40.311 40.800 -0.133 0.000 0.954 114 D HN 0.368 nan 8.370 nan 0.000 0.455 115 N N 0.422 119.024 118.700 -0.163 0.000 2.120 115 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 115 N C 1.839 177.197 175.510 -0.254 0.000 1.024 115 N CA 0.301 53.218 53.050 -0.220 0.000 0.852 115 N CB -0.483 37.920 38.487 -0.139 0.000 1.003 115 N HN 0.168 nan 8.380 nan 0.000 0.424 116 L N 0.944 122.070 121.223 -0.162 0.000 2.046 116 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 116 L C 2.020 178.828 176.870 -0.103 0.000 1.077 116 L CA 1.555 56.325 54.840 -0.116 0.000 0.747 116 L CB -0.859 41.149 42.059 -0.085 0.000 0.896 116 L HN 0.139 nan 8.230 nan 0.000 0.432 117 A N -0.677 122.081 122.820 -0.104 0.000 1.972 117 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 117 A C 2.326 179.867 177.584 -0.073 0.000 1.169 117 A CA 1.613 53.607 52.037 -0.072 0.000 0.635 117 A CB -0.972 17.990 19.000 -0.063 0.000 0.810 117 A HN 0.557 nan 8.150 nan 0.000 0.446 118 A N -1.254 121.500 122.820 -0.110 0.000 2.123 118 A HA 0.264 4.583 4.320 -0.000 0.000 0.214 118 A C 1.390 178.910 177.584 -0.106 0.000 1.152 118 A CA 0.908 52.881 52.037 -0.107 0.000 0.728 118 A CB -1.098 17.823 19.000 -0.131 0.000 0.814 118 A HN 1.033 nan 8.150 nan 0.000 0.464 119 C N -3.406 115.823 119.300 -0.119 0.000 2.656 119 C HA 0.788 5.247 4.460 -0.000 0.000 0.404 119 C C 1.189 176.208 174.990 0.048 0.000 1.423 119 C CA 0.180 59.172 59.018 -0.042 0.000 1.784 119 C CB 1.209 28.873 27.740 -0.125 0.000 2.093 119 C HN 0.148 nan 8.230 nan 0.000 0.492 120 S N 0.196 115.992 115.700 0.160 0.000 2.568 120 S HA 0.479 4.949 4.470 -0.000 0.000 0.232 120 S C 0.538 175.125 174.600 -0.022 0.000 0.975 120 S CA 0.280 58.514 58.200 0.058 0.000 0.949 120 S CB -0.224 63.004 63.200 0.047 0.000 0.829 120 S HN 1.136 nan 8.310 nan 0.000 0.479 121 A N 2.888 125.730 122.820 0.035 0.000 2.293 121 A HA 0.606 4.926 4.320 -0.000 0.000 0.302 121 A C -1.623 175.890 177.584 -0.119 0.000 1.119 121 A CA -1.548 50.452 52.037 -0.063 0.000 0.823 121 A CB 0.469 19.531 19.000 0.104 0.000 1.097 121 A HN 0.116 nan 8.150 nan 0.000 0.491 122 P HA 0.090 nan 4.420 nan 0.000 0.249 122 P C -0.093 176.944 177.300 -0.437 0.000 1.229 122 P CA 0.774 63.600 63.100 -0.457 0.000 0.788 122 P CB 0.121 31.232 31.700 -0.982 0.000 1.072 123 M N -0.186 119.245 119.600 -0.281 0.000 2.421 123 M HA 0.644 5.124 4.480 -0.000 0.000 0.287 123 M C -2.080 174.216 176.300 -0.007 0.000 1.183 123 M CA -0.718 54.485 55.300 -0.161 0.000 0.916 123 M CB 2.872 35.383 32.600 -0.148 0.000 1.701 123 M HN -0.200 nan 8.290 nan 0.000 0.470 124 A N 2.131 124.949 122.820 -0.003 0.000 2.475 124 A HA 0.926 5.246 4.320 -0.000 0.000 0.301 124 A C -0.954 176.675 177.584 0.075 0.000 1.059 124 A CA -0.488 51.605 52.037 0.093 0.000 0.710 124 A CB 2.286 21.319 19.000 0.055 0.000 1.288 124 A HN 0.801 nan 8.150 nan 0.000 0.408 125 T N 0.083 114.695 114.554 0.096 0.000 2.671 125 T HA 0.728 5.077 4.350 -0.000 0.000 0.300 125 T C -1.496 173.214 174.700 0.018 0.000 1.238 125 T CA -0.371 61.730 62.100 0.001 0.000 1.020 125 T CB 0.778 69.652 68.868 0.010 0.000 1.503 125 T HN 0.675 nan 8.240 nan 0.000 0.497 126 L N 0.567 121.777 121.223 -0.022 0.000 2.303 126 L HA 0.978 5.318 4.340 -0.000 0.000 0.256 126 L C -0.614 176.257 176.870 0.001 0.000 1.034 126 L CA -1.299 53.524 54.840 -0.028 0.000 0.832 126 L CB 2.075 44.090 42.059 -0.073 0.000 1.403 126 L HN 0.843 nan 8.230 nan 0.000 0.419 127 A N 0.239 123.045 122.820 -0.023 0.000 2.587 127 A HA 0.820 5.140 4.320 -0.000 0.000 0.293 127 A C -1.262 176.299 177.584 -0.039 0.000 1.087 127 A CA -0.574 51.454 52.037 -0.015 0.000 0.692 127 A CB 2.006 21.004 19.000 -0.004 0.000 1.291 127 A HN 0.537 nan 8.150 nan 0.000 0.407 128 V N -1.151 118.741 119.914 -0.036 0.000 2.581 128 V HA 0.669 4.789 4.120 -0.000 0.000 0.303 128 V C -0.274 175.799 176.094 -0.034 0.000 1.041 128 V CA -0.765 61.513 62.300 -0.038 0.000 0.907 128 V CB 1.502 33.302 31.823 -0.039 0.000 0.994 128 V HN 0.861 nan 8.190 nan 0.000 0.442 129 E N 3.896 124.075 120.200 -0.035 0.000 2.290 129 E HA 0.492 4.842 4.350 -0.000 0.000 0.277 129 E C -0.478 176.103 176.600 -0.032 0.000 1.035 129 E CA -0.115 56.264 56.400 -0.035 0.000 0.873 129 E CB 1.447 31.126 29.700 -0.035 0.000 1.029 129 E HN 0.805 nan 8.360 nan 0.000 0.419 130 I N -0.403 120.146 120.570 -0.034 0.000 2.689 130 I HA 0.373 4.543 4.170 -0.000 0.000 0.299 130 I C 0.213 176.309 176.117 -0.034 0.000 1.059 130 I CA -0.635 60.645 61.300 -0.033 0.000 1.055 130 I CB 1.815 39.793 38.000 -0.037 0.000 1.243 130 I HN 0.543 nan 8.210 nan 0.000 0.425 131 E N 2.403 122.587 120.200 -0.026 0.000 2.712 131 E HA 0.074 4.424 4.350 -0.000 0.000 0.221 131 E C -0.790 175.806 176.600 -0.007 0.000 0.943 131 E CA -0.460 55.929 56.400 -0.017 0.000 1.259 131 E CB 0.338 30.033 29.700 -0.009 0.000 1.167 131 E HN 0.762 nan 8.360 nan 0.000 0.569 132 D N 2.050 122.444 120.400 -0.009 0.000 2.264 132 D HA -0.001 4.639 4.640 -0.000 0.000 0.250 132 D C 0.564 176.873 176.300 0.015 0.000 1.113 132 D CA -0.204 53.800 54.000 0.006 0.000 0.871 132 D CB 2.129 42.932 40.800 0.005 0.000 1.167 132 D HN 0.106 nan 8.370 nan 0.000 0.447 133 E N 2.523 122.754 120.200 0.051 0.000 2.114 133 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 133 E C 1.904 178.585 176.600 0.135 0.000 1.008 133 E CA 1.620 58.097 56.400 0.129 0.000 0.810 133 E CB -0.106 29.670 29.700 0.127 0.000 0.739 133 E HN 0.683 nan 8.360 nan 0.000 0.456 134 A N 1.759 124.622 122.820 0.071 0.000 1.882 134 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 134 A C 2.042 179.655 177.584 0.049 0.000 1.253 134 A CA 2.630 54.700 52.037 0.055 0.000 0.664 134 A CB -1.000 18.018 19.000 0.029 0.000 0.838 134 A HN 0.640 nan 8.150 nan 0.000 0.460 135 E N -0.821 119.388 120.200 0.015 0.000 2.230 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 135 E C 1.740 178.306 176.600 -0.056 0.000 0.987 135 E CA 0.981 57.378 56.400 -0.006 0.000 0.841 135 E CB -0.471 29.223 29.700 -0.011 0.000 0.783 135 E HN 0.297 nan 8.360 nan 0.000 0.481 136 V N 0.621 120.460 119.914 -0.124 0.000 2.392 136 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 136 V C 1.253 177.012 176.094 -0.559 0.000 1.059 136 V CA 1.625 63.709 62.300 -0.360 0.000 1.051 136 V CB -0.540 30.984 31.823 -0.497 0.000 0.658 136 V HN 0.257 nan 8.190 nan 0.000 0.455 137 F N -0.596 119.314 119.950 -0.066 0.000 2.647 137 F HA 0.369 4.895 4.527 -0.000 0.000 0.300 137 F C 0.749 176.545 175.800 -0.006 0.000 1.106 137 F CA -0.629 57.341 58.000 -0.051 0.000 1.313 137 F CB -0.136 38.803 39.000 -0.102 0.000 1.007 137 F HN 0.077 nan 8.300 nan 0.000 0.536 138 N N 2.844 121.600 118.700 0.093 0.000 2.414 138 N HA 0.165 4.905 4.740 -0.000 0.000 0.256 138 N C -1.694 173.856 175.510 0.067 0.000 1.029 138 N CA -2.496 50.600 53.050 0.077 0.000 0.948 138 N CB 1.423 39.939 38.487 0.049 0.000 1.102 138 N HN -0.109 nan 8.380 nan 0.000 0.496 139 P HA -0.046 nan 4.420 nan 0.000 0.230 139 P C 0.161 177.499 177.300 0.063 0.000 1.158 139 P CA 0.795 63.939 63.100 0.074 0.000 0.769 139 P CB 0.475 32.220 31.700 0.075 0.000 0.807 140 N N 0.310 119.042 118.700 0.055 0.000 2.446 140 N HA 0.015 4.755 4.740 -0.000 0.000 0.179 140 N C 0.816 176.357 175.510 0.052 0.000 1.054 140 N CA 0.333 53.414 53.050 0.051 0.000 0.905 140 N CB -0.058 38.454 38.487 0.042 0.000 0.973 140 N HN 0.117 nan 8.380 nan 0.000 0.448 141 A N 1.613 124.460 122.820 0.046 0.000 2.391 141 A HA 0.378 4.698 4.320 -0.000 0.000 0.316 141 A C 0.183 177.803 177.584 0.059 0.000 1.381 141 A CA -0.424 51.638 52.037 0.042 0.000 0.998 141 A CB 0.239 19.249 19.000 0.017 0.000 1.147 141 A HN -0.066 nan 8.150 nan 0.000 0.545 142 V N 3.831 123.804 119.914 0.097 0.000 2.479 142 V HA 0.085 4.205 4.120 -0.000 0.000 0.281 142 V C 0.451 176.616 176.094 0.120 0.000 1.031 142 V CA 0.065 62.443 62.300 0.130 0.000 1.038 142 V CB 0.401 32.350 31.823 0.211 0.000 0.981 142 V HN 0.801 nan 8.190 nan 0.000 0.478 143 K N 3.475 123.914 120.400 0.065 0.000 2.144 143 K HA 0.674 4.993 4.320 -0.000 0.000 0.270 143 K C -0.638 175.932 176.600 -0.049 0.000 1.005 143 K CA -0.175 56.122 56.287 0.017 0.000 0.932 143 K CB 1.733 34.241 32.500 0.013 0.000 1.021 143 K HN 0.450 nan 8.250 nan 0.000 0.462 144 V N 4.296 124.131 119.914 -0.132 0.000 2.971 144 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 144 V C -1.617 174.331 176.094 -0.243 0.000 1.130 144 V CA -0.833 61.253 62.300 -0.358 0.000 0.964 144 V CB 1.799 33.216 31.823 -0.677 0.000 1.029 144 V HN 0.693 nan 8.190 nan 0.000 0.427 145 I N 3.228 123.652 120.570 -0.242 0.000 2.828 145 I HA 0.873 5.043 4.170 -0.000 0.000 0.302 145 I C -0.489 175.531 176.117 -0.163 0.000 1.101 145 I CA -0.293 60.919 61.300 -0.147 0.000 1.031 145 I CB 1.662 39.628 38.000 -0.056 0.000 1.231 145 I HN 0.817 nan 8.210 nan 0.000 0.427 146 T N 0.621 115.100 114.554 -0.126 0.000 2.916 146 T HA 0.612 4.962 4.350 -0.000 0.000 0.292 146 T C -0.337 174.325 174.700 -0.063 0.000 1.064 146 T CA -0.613 61.418 62.100 -0.114 0.000 1.011 146 T CB 2.070 70.836 68.868 -0.170 0.000 1.152 146 T HN 0.801 nan 8.240 nan 0.000 0.510 147 D N 0.077 120.460 120.400 -0.028 0.000 2.447 147 D HA 0.181 4.821 4.640 -0.000 0.000 0.265 147 D C 1.372 177.649 176.300 -0.038 0.000 1.250 147 D CA -0.817 53.181 54.000 -0.004 0.000 1.046 147 D CB 0.609 41.444 40.800 0.057 0.000 1.095 147 D HN 0.792 nan 8.370 nan 0.000 0.555 148 K N -0.947 119.442 120.400 -0.018 0.000 2.283 148 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 148 K C 1.232 177.797 176.600 -0.058 0.000 1.048 148 K CA 0.858 57.125 56.287 -0.033 0.000 0.948 148 K CB -0.159 32.334 32.500 -0.013 0.000 0.742 148 K HN 0.155 nan 8.250 nan 0.000 0.458 149 S N -0.041 115.617 115.700 -0.071 0.000 2.548 149 S HA 0.165 4.635 4.470 -0.000 0.000 0.215 149 S C 1.088 175.473 174.600 -0.359 0.000 0.976 149 S CA 0.414 58.512 58.200 -0.169 0.000 0.908 149 S CB 0.491 63.629 63.200 -0.104 0.000 0.781 149 S HN 0.735 nan 8.310 nan 0.000 0.519 150 G N 0.546 109.154 108.800 -0.320 0.000 2.159 150 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 150 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 150 G C -0.249 174.340 174.900 -0.518 0.000 0.986 150 G CA -0.401 44.425 45.100 -0.458 0.000 0.651 150 G HN 0.444 nan 8.290 nan 0.000 0.523 151 Y N 1.216 121.467 120.300 -0.081 0.000 2.319 151 Y HA 0.604 5.153 4.550 -0.001 0.000 0.328 151 Y C 1.057 176.911 175.900 -0.078 0.000 1.133 151 Y CA -0.612 57.459 58.100 -0.048 0.000 1.265 151 Y CB 0.924 39.397 38.460 0.020 0.000 1.218 151 Y HN 0.486 nan 8.280 nan 0.000 0.508 152 A N 4.384 127.254 122.820 0.084 0.000 2.546 152 A HA 0.129 4.449 4.320 -0.000 0.000 0.243 152 A C 0.885 178.489 177.584 0.033 0.000 1.063 152 A CA -0.091 51.909 52.037 -0.061 0.000 0.757 152 A CB -0.014 18.915 19.000 -0.119 0.000 0.991 152 A HN 1.036 nan 8.150 nan 0.000 0.503 153 L N 1.129 122.350 121.223 -0.004 0.000 2.102 153 L HA 0.120 4.460 4.340 -0.000 0.000 0.202 153 L C 0.424 177.409 176.870 0.191 0.000 1.076 153 L CA 0.999 55.883 54.840 0.075 0.000 0.761 153 L CB -0.190 41.900 42.059 0.052 0.000 0.921 153 L HN 0.786 nan 8.230 nan 0.000 0.444 154 Y N -1.444 118.821 120.300 -0.058 0.000 2.604 154 Y HA 0.457 5.007 4.550 -0.000 0.000 0.331 154 Y C -1.566 174.284 175.900 -0.083 0.000 1.158 154 Y CA -1.932 56.188 58.100 0.033 0.000 1.056 154 Y CB 1.302 39.791 38.460 0.048 0.000 1.330 154 Y HN -0.224 nan 8.280 nan 0.000 0.457 155 F N 2.358 121.948 119.950 -0.599 0.000 2.508 155 F HA 0.762 5.289 4.527 -0.000 0.000 0.325 155 F C 0.065 175.371 175.800 -0.823 0.000 1.090 155 F CA -0.600 57.096 58.000 -0.505 0.000 0.945 155 F CB 2.309 41.104 39.000 -0.342 0.000 1.156 155 F HN 0.349 nan 8.300 nan 0.000 0.463 156 S N 1.026 116.599 115.700 -0.211 0.000 2.547 156 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 156 S C 0.219 174.835 174.600 0.027 0.000 1.150 156 S CA -0.796 57.330 58.200 -0.124 0.000 0.850 156 S CB 1.400 64.622 63.200 0.036 0.000 1.118 156 S HN 0.721 nan 8.310 nan 0.000 0.461 157 R N 1.056 121.591 120.500 0.058 0.000 2.299 157 R HA 0.257 4.597 4.340 -0.000 0.000 0.197 157 R C 0.929 177.292 176.300 0.105 0.000 0.971 157 R CA 0.602 56.749 56.100 0.079 0.000 1.030 157 R CB -0.141 30.203 30.300 0.074 0.000 0.932 157 R HN 0.557 nan 8.270 nan 0.000 0.477 158 A N 1.001 123.901 122.820 0.133 0.000 2.332 158 A HA 0.185 4.505 4.320 -0.000 0.000 0.258 158 A C 0.056 177.754 177.584 0.190 0.000 1.087 158 A CA -0.129 52.014 52.037 0.177 0.000 0.802 158 A CB 0.452 19.565 19.000 0.190 0.000 1.042 158 A HN 0.062 nan 8.150 nan 0.000 0.489 159 T N 2.681 117.396 114.554 0.269 0.000 2.848 159 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 159 T C 0.292 175.186 174.700 0.324 0.000 0.919 159 T CA 0.444 62.671 62.100 0.213 0.000 1.071 159 T CB -1.286 67.647 68.868 0.107 0.000 0.912 159 T HN 0.492 nan 8.240 nan 0.000 0.570 160 I N 1.116 121.804 120.570 0.197 0.000 2.750 160 I HA 0.662 4.832 4.170 -0.000 0.000 0.308 160 I C -2.317 173.861 176.117 0.101 0.000 1.016 160 I CA -3.414 58.001 61.300 0.191 0.000 1.098 160 I CB 1.352 39.466 38.000 0.190 0.000 1.279 160 I HN 0.187 nan 8.210 nan 0.000 0.454 161 P HA -0.221 nan 4.420 nan 0.000 0.262 161 P C -0.783 176.612 177.300 0.158 0.000 1.151 161 P CA 0.371 63.535 63.100 0.107 0.000 0.757 161 P CB 0.315 32.028 31.700 0.021 0.000 0.754 162 W N 4.618 125.953 121.300 0.059 0.000 2.356 162 W HA 0.066 4.726 4.660 -0.001 0.000 0.311 162 W C -0.161 176.268 176.519 -0.151 0.000 1.328 162 W CA 0.185 57.593 57.345 0.104 0.000 1.251 162 W CB 0.462 30.014 29.460 0.154 0.000 1.280 162 W HN 0.379 nan 8.180 nan 0.000 0.524 163 D N 6.261 126.036 120.400 -1.041 0.000 2.393 163 D HA 0.027 4.667 4.640 -0.000 0.000 0.232 163 D C 1.471 177.381 176.300 -0.651 0.000 1.192 163 D CA 0.085 53.510 54.000 -0.960 0.000 0.882 163 D CB 0.688 40.612 40.800 -1.461 0.000 1.038 163 D HN 0.456 nan 8.370 nan 0.000 0.499 164 R N 3.132 123.558 120.500 -0.123 0.000 2.080 164 R HA -0.151 4.188 4.340 -0.000 0.000 0.236 164 R C 0.609 176.938 176.300 0.049 0.000 1.137 164 R CA 1.374 57.561 56.100 0.144 0.000 0.943 164 R CB 0.216 30.614 30.300 0.163 0.000 0.846 164 R HN 0.446 nan 8.270 nan 0.000 0.431 165 D N 0.052 120.428 120.400 -0.040 0.000 2.097 165 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 165 D C 1.526 177.811 176.300 -0.025 0.000 0.984 165 D CA 1.005 54.994 54.000 -0.018 0.000 0.826 165 D CB -0.346 40.434 40.800 -0.033 0.000 0.973 165 D HN 0.259 nan 8.370 nan 0.000 0.460 166 N N -0.096 118.534 118.700 -0.116 0.000 2.416 166 N HA -0.047 4.693 4.740 -0.000 0.000 0.177 166 N C 1.153 176.757 175.510 0.157 0.000 1.036 166 N CA 0.321 53.347 53.050 -0.041 0.000 0.901 166 N CB -0.001 38.415 38.487 -0.117 0.000 0.976 166 N HN 0.136 nan 8.380 nan 0.000 0.444 167 F N 0.772 120.624 119.950 -0.163 0.000 2.776 167 F HA 0.344 4.871 4.527 0.000 0.000 0.300 167 F C 2.055 177.849 175.800 -0.010 0.000 1.116 167 F CA -0.902 56.965 58.000 -0.222 0.000 1.375 167 F CB -0.842 37.684 39.000 -0.789 0.000 1.109 167 F HN -0.074 nan 8.300 nan 0.000 0.585 168 A N 0.182 123.140 122.820 0.230 0.000 2.016 168 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 168 A C 2.191 179.848 177.584 0.122 0.000 1.162 168 A CA 0.718 52.877 52.037 0.204 0.000 0.662 168 A CB -0.445 18.655 19.000 0.167 0.000 0.812 168 A HN 0.215 nan 8.150 nan 0.000 0.450 169 K N -0.896 119.561 120.400 0.094 0.000 2.360 169 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 169 K C 1.418 178.038 176.600 0.033 0.000 1.046 169 K CA 0.722 57.042 56.287 0.056 0.000 0.940 169 K CB -0.349 32.180 32.500 0.049 0.000 0.748 169 K HN 0.688 nan 8.250 nan 0.000 0.465 170 A N 1.042 123.876 122.820 0.024 0.000 3.275 170 A HA -0.239 4.081 4.320 -0.000 0.000 0.241 170 A C 0.649 178.208 177.584 -0.041 0.000 0.607 170 A CA 1.694 53.723 52.037 -0.014 0.000 1.181 170 A CB -1.524 17.474 19.000 -0.002 0.000 1.304 170 A HN 0.426 nan 8.150 nan 0.000 0.682 171 D N 1.271 121.660 120.400 -0.018 0.000 2.522 171 D HA 0.346 4.986 4.640 -0.000 0.000 0.218 171 D C -0.230 176.067 176.300 -0.005 0.000 1.149 171 D CA -0.049 53.938 54.000 -0.021 0.000 0.981 171 D CB -0.070 40.727 40.800 -0.005 0.000 1.041 171 D HN 0.547 nan 8.370 nan 0.000 0.518 172 K N 1.310 121.684 120.400 -0.042 0.000 2.351 172 K HA 0.276 4.596 4.320 -0.000 0.000 0.287 172 K C 0.173 176.836 176.600 0.104 0.000 1.068 172 K CA -0.204 56.086 56.287 0.004 0.000 0.998 172 K CB 0.872 33.234 32.500 -0.230 0.000 0.968 172 K HN 0.251 nan 8.250 nan 0.000 0.464 173 A N 4.355 127.275 122.820 0.166 0.000 2.363 173 A HA 0.349 4.669 4.320 -0.000 0.000 0.270 173 A C -0.063 177.666 177.584 0.241 0.000 1.121 173 A CA -0.565 51.559 52.037 0.146 0.000 0.800 173 A CB 0.087 19.135 19.000 0.079 0.000 1.052 173 A HN 0.747 nan 8.150 nan 0.000 0.493 174 I N 3.756 124.431 120.570 0.175 0.000 2.371 174 I HA 0.190 4.360 4.170 -0.000 0.000 0.282 174 I C 0.981 177.133 176.117 0.058 0.000 1.031 174 I CA -0.312 61.088 61.300 0.166 0.000 1.180 174 I CB 1.639 39.720 38.000 0.135 0.000 1.336 174 I HN 0.586 nan 8.210 nan 0.000 0.467 175 V N 2.632 122.553 119.914 0.011 0.000 3.565 175 V HA 0.214 4.334 4.120 -0.000 0.000 0.260 175 V C 0.397 176.473 176.094 -0.031 0.000 1.231 175 V CA 0.455 62.745 62.300 -0.018 0.000 1.100 175 V CB -0.176 31.625 31.823 -0.037 0.000 0.807 175 V HN 0.746 nan 8.190 nan 0.000 0.454 176 Q N 0.734 120.510 119.800 -0.041 0.000 2.421 176 Q HA 0.592 4.932 4.340 -0.000 0.000 0.280 176 Q C -3.261 172.719 176.000 -0.035 0.000 1.085 176 Q CA -2.072 53.706 55.803 -0.042 0.000 0.807 176 Q CB 1.660 30.364 28.738 -0.057 0.000 1.405 176 Q HN 0.238 nan 8.270 nan 0.000 0.419 177 P HA 0.263 nan 4.420 nan 0.000 0.272 177 P C -0.672 176.604 177.300 -0.040 0.000 1.230 177 P CA -0.328 62.752 63.100 -0.033 0.000 0.788 177 P CB 0.689 32.369 31.700 -0.033 0.000 0.949 178 L N 0.443 121.640 121.223 -0.042 0.000 2.335 178 L HA 0.460 4.799 4.340 -0.000 0.000 0.268 178 L C 0.325 177.167 176.870 -0.046 0.000 1.016 178 L CA -0.764 54.048 54.840 -0.046 0.000 0.805 178 L CB 0.368 42.395 42.059 -0.053 0.000 1.311 178 L HN 0.203 nan 8.230 nan 0.000 0.456 179 L N 1.316 122.510 121.223 -0.048 0.000 2.305 179 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 179 L C -0.270 176.585 176.870 -0.025 0.000 1.013 179 L CA -0.451 54.362 54.840 -0.046 0.000 0.819 179 L CB 1.428 43.446 42.059 -0.069 0.000 1.227 179 L HN 0.515 nan 8.230 nan 0.000 0.417 180 R N 3.217 123.712 120.500 -0.008 0.000 2.255 180 R HA 0.260 4.600 4.340 -0.000 0.000 0.326 180 R C -0.281 176.058 176.300 0.065 0.000 0.986 180 R CA -0.591 55.524 56.100 0.025 0.000 0.847 180 R CB 0.795 31.097 30.300 0.003 0.000 1.111 180 R HN 0.653 nan 8.270 nan 0.000 0.452 181 H N 6.013 125.098 119.070 0.026 0.000 2.848 181 H HA 0.116 4.672 4.556 -0.000 0.000 0.341 181 H C -0.300 175.036 175.328 0.012 0.000 1.060 181 H CA 0.078 56.162 56.048 0.059 0.000 1.444 181 H CB 0.623 30.514 29.762 0.216 0.000 1.446 181 H HN 0.606 nan 8.280 nan 0.000 0.583 182 I N 1.111 121.362 120.570 -0.533 0.000 2.603 182 I HA 0.402 4.572 4.170 -0.000 0.000 0.300 182 I C 0.666 176.309 176.117 -0.791 0.000 1.017 182 I CA -1.142 59.858 61.300 -0.500 0.000 1.098 182 I CB 1.979 39.834 38.000 -0.242 0.000 1.279 182 I HN 0.590 nan 8.210 nan 0.000 0.437 183 G N 6.526 115.047 108.800 -0.464 0.000 3.316 183 G HA2 0.402 4.361 3.960 -0.000 0.000 0.255 183 G HA3 0.402 4.361 3.960 -0.000 0.000 0.255 183 G C -0.391 174.377 174.900 -0.219 0.000 0.880 183 G CA -0.066 44.839 45.100 -0.325 0.000 1.956 183 G HN 0.658 nan 8.290 nan 0.000 0.634 184 I N 0.013 120.347 120.570 -0.395 0.000 2.533 184 I HA 0.669 4.839 4.170 -0.000 0.000 0.290 184 I C -1.589 174.322 176.117 -0.343 0.000 1.056 184 I CA -1.327 59.853 61.300 -0.200 0.000 1.057 184 I CB 2.004 39.933 38.000 -0.118 0.000 1.240 184 I HN 0.155 nan 8.210 nan 0.000 0.423 185 Y N 5.335 125.632 120.300 -0.005 0.000 2.492 185 Y HA 0.745 5.295 4.550 -0.000 0.000 0.346 185 Y C -0.058 175.705 175.900 -0.228 0.000 0.997 185 Y CA -0.711 57.294 58.100 -0.158 0.000 1.025 185 Y CB 2.250 40.547 38.460 -0.272 0.000 1.263 185 Y HN 0.581 nan 8.280 nan 0.000 0.454 186 A N 2.652 125.380 122.820 -0.153 0.000 2.342 186 A HA 0.870 5.189 4.320 -0.000 0.000 0.323 186 A C -1.988 175.446 177.584 -0.249 0.000 1.125 186 A CA -0.601 51.362 52.037 -0.123 0.000 0.785 186 A CB 0.526 19.475 19.000 -0.084 0.000 1.221 186 A HN 0.693 nan 8.150 nan 0.000 0.463 187 Y N 0.946 121.326 120.300 0.133 0.000 2.524 187 Y HA 0.510 5.059 4.550 -0.000 0.000 0.347 187 Y C 0.422 176.382 175.900 0.100 0.000 1.005 187 Y CA -1.166 57.017 58.100 0.139 0.000 1.025 187 Y CB 1.340 39.944 38.460 0.240 0.000 1.275 187 Y HN 0.571 nan 8.280 nan 0.000 0.460 188 R N 1.195 121.838 120.500 0.239 0.000 2.522 188 R HA 0.184 4.524 4.340 -0.000 0.000 0.284 188 R C 0.912 177.361 176.300 0.247 0.000 1.032 188 R CA 0.461 56.675 56.100 0.190 0.000 1.049 188 R CB 0.628 31.009 30.300 0.135 0.000 0.956 188 R HN 1.042 nan 8.270 nan 0.000 0.422 189 A N 3.729 126.666 122.820 0.194 0.000 1.917 189 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 189 A C 2.146 179.788 177.584 0.097 0.000 1.182 189 A CA 2.062 54.190 52.037 0.152 0.000 0.633 189 A CB -0.783 18.308 19.000 0.152 0.000 0.819 189 A HN 0.817 nan 8.150 nan 0.000 0.448 190 G N -1.773 107.088 108.800 0.101 0.000 2.448 190 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.219 190 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.219 190 G C 1.368 176.291 174.900 0.038 0.000 1.127 190 G CA 1.020 46.151 45.100 0.051 0.000 0.766 190 G HN 0.519 nan 8.290 nan 0.000 0.552 191 F N 1.369 121.299 119.950 -0.034 0.000 2.269 191 F HA 0.044 4.571 4.527 -0.000 0.000 0.301 191 F C 2.290 178.026 175.800 -0.106 0.000 1.082 191 F CA 0.603 58.562 58.000 -0.070 0.000 1.360 191 F CB -0.051 38.962 39.000 0.022 0.000 1.041 191 F HN 0.114 nan 8.300 nan 0.000 0.512 192 I N 0.376 120.851 120.570 -0.159 0.000 2.264 192 I HA -0.363 3.807 4.170 -0.000 0.000 0.248 192 I C 1.992 177.892 176.117 -0.362 0.000 1.111 192 I CA 1.905 63.021 61.300 -0.307 0.000 1.382 192 I CB -0.700 37.130 38.000 -0.283 0.000 1.060 192 I HN 0.173 nan 8.210 nan 0.000 0.418 193 N N -0.411 118.109 118.700 -0.301 0.000 2.244 193 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 193 N C 1.685 176.943 175.510 -0.420 0.000 1.016 193 N CA 1.514 54.386 53.050 -0.297 0.000 0.866 193 N CB 0.040 38.404 38.487 -0.204 0.000 0.980 193 N HN 0.288 nan 8.380 nan 0.000 0.430 194 T N 0.114 114.312 114.554 -0.593 0.000 2.674 194 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 194 T C 1.559 175.543 174.700 -1.194 0.000 1.039 194 T CA 0.907 62.454 62.100 -0.922 0.000 1.150 194 T CB -0.477 67.777 68.868 -1.023 0.000 0.864 194 T HN 0.263 nan 8.240 nan 0.000 0.427 195 Y N 1.819 121.325 120.300 -1.323 0.000 2.081 195 Y HA -0.126 4.424 4.550 0.000 0.000 0.280 195 Y C 2.256 177.933 175.900 -0.372 0.000 1.163 195 Y CA 0.713 58.344 58.100 -0.782 0.000 1.135 195 Y CB -1.105 36.917 38.460 -0.730 0.000 0.970 195 Y HN 0.108 nan 8.280 nan 0.000 0.498 196 L N 0.632 121.655 121.223 -0.333 0.000 2.042 196 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 196 L C 1.706 178.470 176.870 -0.176 0.000 1.076 196 L CA 2.418 57.081 54.840 -0.294 0.000 0.749 196 L CB -0.816 41.065 42.059 -0.296 0.000 0.893 196 L HN 0.082 nan 8.230 nan 0.000 0.432 197 D N -2.073 118.201 120.400 -0.209 0.000 2.348 197 D HA -0.082 4.557 4.640 -0.000 0.000 0.211 197 D C 0.228 176.517 176.300 -0.018 0.000 0.998 197 D CA 0.075 53.999 54.000 -0.127 0.000 0.873 197 D CB -0.103 40.599 40.800 -0.164 0.000 0.925 197 D HN 0.189 nan 8.370 nan 0.000 0.524 198 W N 2.090 123.301 121.300 -0.148 0.000 2.223 198 W HA 0.121 4.781 4.660 -0.001 0.000 0.334 198 W C 1.083 177.582 176.519 -0.033 0.000 1.334 198 W CA -0.674 56.528 57.345 -0.239 0.000 1.246 198 W CB -0.219 28.926 29.460 -0.526 0.000 1.184 198 W HN -0.063 nan 8.180 nan 0.000 0.563 199 Q N 5.001 125.021 119.800 0.366 0.000 2.269 199 Q HA 0.022 4.362 4.340 -0.000 0.000 0.300 199 Q C -2.140 174.100 176.000 0.399 0.000 1.070 199 Q CA -0.615 55.407 55.803 0.365 0.000 0.957 199 Q CB 0.196 29.188 28.738 0.422 0.000 1.131 199 Q HN -0.023 nan 8.270 nan 0.000 0.377 200 P HA -0.001 nan 4.420 nan 0.000 0.266 200 P C -1.107 176.131 177.300 -0.104 0.000 1.195 200 P CA 0.063 63.216 63.100 0.089 0.000 0.768 200 P CB 0.781 32.494 31.700 0.022 0.000 0.838 201 S N 2.259 117.808 115.700 -0.251 0.000 2.632 201 S HA 0.167 4.637 4.470 -0.000 0.000 0.271 201 S C 1.083 175.371 174.600 -0.519 0.000 1.260 201 S CA -0.555 57.160 58.200 -0.809 0.000 1.010 201 S CB 0.891 63.586 63.200 -0.842 0.000 0.965 201 S HN 0.331 nan 8.310 nan 0.000 0.534 202 Q N 0.584 120.025 119.800 -0.599 0.000 2.119 202 Q HA 0.028 4.368 4.340 -0.000 0.000 0.201 202 Q C 2.078 177.946 176.000 -0.219 0.000 0.972 202 Q CA 1.087 56.704 55.803 -0.310 0.000 0.847 202 Q CB -0.703 27.888 28.738 -0.245 0.000 0.903 202 Q HN 0.775 nan 8.270 nan 0.000 0.433 203 L N 1.255 122.317 121.223 -0.268 0.000 1.997 203 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 203 L C 2.601 179.456 176.870 -0.026 0.000 1.074 203 L CA 2.070 56.863 54.840 -0.079 0.000 0.763 203 L CB -0.668 41.393 42.059 0.004 0.000 0.890 203 L HN 0.403 nan 8.230 nan 0.000 0.434 204 E N 0.380 120.545 120.200 -0.058 0.000 2.204 204 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 204 E C 1.919 178.511 176.600 -0.014 0.000 0.990 204 E CA 1.159 57.553 56.400 -0.009 0.000 0.821 204 E CB -0.119 29.589 29.700 0.014 0.000 0.750 204 E HN 0.507 nan 8.360 nan 0.000 0.477 205 K N 0.462 120.837 120.400 -0.041 0.000 2.116 205 K HA 0.048 4.367 4.320 -0.000 0.000 0.203 205 K C 2.231 178.823 176.600 -0.012 0.000 1.052 205 K CA 1.055 57.325 56.287 -0.028 0.000 0.952 205 K CB -0.011 32.461 32.500 -0.046 0.000 0.729 205 K HN 0.161 nan 8.250 nan 0.000 0.446 206 I N 1.466 122.029 120.570 -0.012 0.000 2.202 206 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 206 I C 2.087 178.222 176.117 0.029 0.000 1.091 206 I CA 1.268 62.573 61.300 0.009 0.000 1.368 206 I CB -0.106 37.901 38.000 0.013 0.000 1.058 206 I HN 0.140 nan 8.210 nan 0.000 0.410 207 E N -0.161 120.064 120.200 0.041 0.000 2.371 207 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 207 E C 0.904 177.525 176.600 0.034 0.000 1.012 207 E CA 0.297 56.725 56.400 0.048 0.000 0.860 207 E CB -0.091 29.640 29.700 0.052 0.000 0.811 207 E HN 0.514 nan 8.360 nan 0.000 0.502 208 C N 1.079 120.394 119.300 0.025 0.000 4.056 208 C HA -0.202 4.257 4.460 -0.000 0.000 0.302 208 C C -0.123 174.884 174.990 0.029 0.000 1.356 208 C CA 0.144 59.177 59.018 0.025 0.000 2.074 208 C CB -2.372 25.385 27.740 0.028 0.000 1.328 208 C HN 0.278 nan 8.230 nan 0.000 0.684 209 L N 1.830 123.064 121.223 0.019 0.000 2.471 209 L HA 0.303 4.643 4.340 -0.000 0.000 0.263 209 L C 1.048 177.923 176.870 0.008 0.000 0.985 209 L CA -0.217 54.625 54.840 0.004 0.000 0.868 209 L CB 1.052 43.088 42.059 -0.037 0.000 1.203 209 L HN 0.395 nan 8.230 nan 0.000 0.429 210 E N 1.926 122.148 120.200 0.037 0.000 2.118 210 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 210 E C 1.681 178.376 176.600 0.157 0.000 0.992 210 E CA 1.609 58.062 56.400 0.088 0.000 0.804 210 E CB 0.352 30.096 29.700 0.073 0.000 0.741 210 E HN 0.728 nan 8.360 nan 0.000 0.458 211 Q N 0.453 120.269 119.800 0.025 0.000 2.364 211 Q HA -0.161 4.179 4.340 -0.000 0.000 0.207 211 Q C 2.024 177.987 176.000 -0.062 0.000 0.970 211 Q CA 0.879 56.633 55.803 -0.082 0.000 0.888 211 Q CB -0.415 28.087 28.738 -0.393 0.000 0.951 211 Q HN 0.411 nan 8.270 nan 0.000 0.469 212 L N 0.594 121.808 121.223 -0.015 0.000 2.265 212 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 212 L C 2.856 179.840 176.870 0.189 0.000 1.117 212 L CA 1.016 55.918 54.840 0.103 0.000 0.782 212 L CB -0.507 41.617 42.059 0.108 0.000 0.914 212 L HN 0.228 nan 8.230 nan 0.000 0.441 213 R N 0.151 120.784 120.500 0.222 0.000 2.091 213 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 213 R C 2.164 178.647 176.300 0.306 0.000 1.136 213 R CA 1.649 57.954 56.100 0.343 0.000 0.959 213 R CB -0.139 30.446 30.300 0.474 0.000 0.856 213 R HN 0.182 nan 8.270 nan 0.000 0.437 214 V N 1.240 121.280 119.914 0.211 0.000 2.307 214 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 214 V C 2.407 178.549 176.094 0.081 0.000 1.045 214 V CA 1.626 64.030 62.300 0.174 0.000 1.024 214 V CB -0.419 31.506 31.823 0.171 0.000 0.651 214 V HN 0.343 nan 8.190 nan 0.000 0.449 215 L N -1.534 119.774 121.223 0.142 0.000 2.042 215 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 215 L C 2.364 179.293 176.870 0.098 0.000 1.076 215 L CA 2.227 57.155 54.840 0.147 0.000 0.749 215 L CB -0.621 41.590 42.059 0.252 0.000 0.893 215 L HN 0.514 nan 8.230 nan 0.000 0.432 216 W N 0.486 121.749 121.300 -0.063 0.000 2.363 216 W HA -0.178 4.483 4.660 0.001 0.000 0.296 216 W C 2.516 178.812 176.519 -0.372 0.000 1.212 216 W CA 1.238 58.477 57.345 -0.177 0.000 1.260 216 W CB -0.178 29.178 29.460 -0.173 0.000 1.131 216 W HN 0.169 nan 8.180 nan 0.000 0.530 217 H N -0.654 118.192 119.070 -0.372 0.000 2.543 217 H HA 0.162 4.718 4.556 -0.000 0.000 0.269 217 H C 1.844 176.873 175.328 -0.499 0.000 1.005 217 H CA 1.093 56.701 56.048 -0.734 0.000 1.146 217 H CB -0.325 28.461 29.762 -1.626 0.000 1.353 217 H HN 0.285 nan 8.280 nan 0.000 0.595 218 G N 0.934 109.585 108.800 -0.248 0.000 2.141 218 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 218 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 218 G C 0.181 175.049 174.900 -0.053 0.000 0.982 218 G CA -0.006 45.008 45.100 -0.144 0.000 0.662 218 G HN 0.306 nan 8.290 nan 0.000 0.527 219 E N 0.063 120.260 120.200 -0.005 0.000 2.250 219 E HA 0.524 4.874 4.350 -0.000 0.000 0.265 219 E C 0.162 176.775 176.600 0.022 0.000 1.033 219 E CA -0.555 55.890 56.400 0.074 0.000 0.888 219 E CB 0.874 30.767 29.700 0.322 0.000 1.151 219 E HN 0.115 nan 8.360 nan 0.000 0.412 220 K N 1.307 121.671 120.400 -0.059 0.000 2.110 220 K HA 0.521 4.841 4.320 -0.000 0.000 0.263 220 K C -0.077 176.531 176.600 0.012 0.000 0.975 220 K CA -0.604 55.623 56.287 -0.101 0.000 0.895 220 K CB 1.008 33.237 32.500 -0.451 0.000 1.060 220 K HN 0.405 nan 8.250 nan 0.000 0.448 221 I N 2.052 122.718 120.570 0.160 0.000 2.410 221 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 221 I C 0.304 176.632 176.117 0.353 0.000 1.009 221 I CA -0.738 60.703 61.300 0.236 0.000 1.111 221 I CB 1.409 39.586 38.000 0.295 0.000 1.262 221 I HN 0.443 nan 8.210 nan 0.000 0.443 222 H N 6.498 125.729 119.070 0.269 0.000 2.652 222 H HA 0.460 5.016 4.556 -0.000 0.000 0.349 222 H C -1.377 173.996 175.328 0.074 0.000 1.099 222 H CA 0.009 56.158 56.048 0.167 0.000 1.417 222 H CB 1.415 31.220 29.762 0.072 0.000 1.457 222 H HN 0.300 nan 8.280 nan 0.000 0.568 223 V N 3.713 123.288 119.914 -0.565 0.000 2.638 223 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 223 V C -0.326 175.500 176.094 -0.448 0.000 1.052 223 V CA -0.642 61.469 62.300 -0.314 0.000 0.885 223 V CB 1.317 33.018 31.823 -0.204 0.000 0.999 223 V HN 0.961 nan 8.190 nan 0.000 0.424 224 A N 3.434 126.145 122.820 -0.180 0.000 2.469 224 A HA 0.881 5.201 4.320 -0.000 0.000 0.299 224 A C -0.743 176.800 177.584 -0.070 0.000 1.098 224 A CA -0.701 51.270 52.037 -0.109 0.000 0.737 224 A CB 1.850 20.860 19.000 0.018 0.000 1.312 224 A HN 0.682 nan 8.150 nan 0.000 0.414 225 V N 1.843 121.719 119.914 -0.063 0.000 2.529 225 V HA 0.362 4.482 4.120 -0.000 0.000 0.292 225 V C 1.182 177.251 176.094 -0.041 0.000 1.028 225 V CA 0.277 62.547 62.300 -0.051 0.000 1.074 225 V CB 0.365 32.159 31.823 -0.049 0.000 0.958 225 V HN 1.178 nan 8.190 nan 0.000 0.481 226 A N 5.354 128.148 122.820 -0.043 0.000 2.531 226 A HA 0.269 4.589 4.320 -0.000 0.000 0.236 226 A C 1.174 178.737 177.584 -0.035 0.000 1.062 226 A CA -0.157 51.855 52.037 -0.042 0.000 0.760 226 A CB 0.004 18.975 19.000 -0.048 0.000 0.995 226 A HN 0.916 nan 8.150 nan 0.000 0.501 227 L N 0.340 121.544 121.223 -0.032 0.000 2.131 227 L HA -0.029 4.310 4.340 -0.000 0.000 0.210 227 L C 1.204 178.060 176.870 -0.024 0.000 1.092 227 L CA 1.486 56.310 54.840 -0.026 0.000 0.759 227 L CB -0.129 41.916 42.059 -0.023 0.000 0.903 227 L HN 0.871 nan 8.230 nan 0.000 0.435 228 E N -0.313 119.871 120.200 -0.025 0.000 2.291 228 E HA 0.454 4.803 4.350 -0.000 0.000 0.276 228 E C -1.075 175.508 176.600 -0.028 0.000 0.896 228 E CA -0.632 55.754 56.400 -0.024 0.000 0.774 228 E CB 1.748 31.437 29.700 -0.018 0.000 1.227 228 E HN 0.051 nan 8.360 nan 0.000 0.413 229 A N 5.598 128.401 122.820 -0.029 0.000 2.491 229 A HA 0.341 4.661 4.320 -0.000 0.000 0.261 229 A C -2.114 175.451 177.584 -0.031 0.000 1.101 229 A CA -0.845 51.172 52.037 -0.033 0.000 0.772 229 A CB -0.194 18.788 19.000 -0.030 0.000 1.043 229 A HN 0.437 nan 8.150 nan 0.000 0.501 230 P HA 0.403 nan 4.420 nan 0.000 0.282 230 P C -2.648 174.635 177.300 -0.029 0.000 1.249 230 P CA -1.343 61.739 63.100 -0.031 0.000 0.806 230 P CB 0.017 31.696 31.700 -0.035 0.000 0.984 231 P HA 0.172 nan 4.420 nan 0.000 0.270 231 P C -0.293 176.994 177.300 -0.022 0.000 1.223 231 P CA -0.124 62.961 63.100 -0.025 0.000 0.785 231 P CB 0.149 31.832 31.700 -0.029 0.000 0.923 232 A N 1.843 124.651 122.820 -0.020 0.000 2.445 232 A HA 0.483 4.803 4.320 -0.000 0.000 0.242 232 A C 0.978 178.557 177.584 -0.009 0.000 1.075 232 A CA 0.182 52.211 52.037 -0.015 0.000 0.777 232 A CB -0.519 18.474 19.000 -0.012 0.000 1.013 232 A HN 0.651 nan 8.150 nan 0.000 0.493 233 G N 0.191 108.989 108.800 -0.002 0.000 2.414 233 G HA2 0.392 4.352 3.960 -0.000 0.000 0.236 233 G HA3 0.392 4.352 3.960 -0.000 0.000 0.236 233 G C -0.021 174.881 174.900 0.003 0.000 1.293 233 G CA -0.321 44.783 45.100 0.007 0.000 0.869 233 G HN 0.872 nan 8.290 nan 0.000 0.556 234 V N 3.010 122.927 119.914 0.005 0.000 2.439 234 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 234 V C 0.293 176.388 176.094 0.001 0.000 1.040 234 V CA 0.142 62.441 62.300 -0.002 0.000 1.002 234 V CB 1.172 32.993 31.823 -0.003 0.000 1.000 234 V HN 0.797 nan 8.190 nan 0.000 0.477 235 D N 1.745 122.144 120.400 -0.002 0.000 2.469 235 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 235 D C 1.042 177.339 176.300 -0.006 0.000 1.087 235 D CA 0.737 54.736 54.000 -0.001 0.000 0.876 235 D CB 1.026 41.828 40.800 0.003 0.000 1.160 235 D HN 0.710 nan 8.370 nan 0.000 0.497 236 T N -2.568 111.981 114.554 -0.008 0.000 2.907 236 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 236 T C -2.358 172.335 174.700 -0.011 0.000 1.066 236 T CA -1.837 60.258 62.100 -0.008 0.000 1.012 236 T CB 2.559 71.423 68.868 -0.006 0.000 1.184 236 T HN -0.391 nan 8.240 nan 0.000 0.522 237 P HA -0.069 nan 4.420 nan 0.000 0.218 237 P C 1.384 178.676 177.300 -0.012 0.000 1.148 237 P CA 0.857 63.950 63.100 -0.011 0.000 0.822 237 P CB 0.186 31.881 31.700 -0.008 0.000 0.784 238 E N -0.243 119.951 120.200 -0.011 0.000 2.047 238 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 238 E C 1.325 177.915 176.600 -0.017 0.000 0.987 238 E CA 1.170 57.563 56.400 -0.012 0.000 0.799 238 E CB -0.307 29.387 29.700 -0.010 0.000 0.752 238 E HN 0.163 nan 8.360 nan 0.000 0.449 239 D N 0.818 121.208 120.400 -0.016 0.000 2.149 239 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 239 D C 2.023 178.307 176.300 -0.026 0.000 0.990 239 D CA 0.612 54.600 54.000 -0.020 0.000 0.839 239 D CB -0.290 40.501 40.800 -0.016 0.000 0.948 239 D HN 0.196 nan 8.370 nan 0.000 0.460 240 L N 1.236 122.445 121.223 -0.023 0.000 2.093 240 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 240 L C 1.879 178.729 176.870 -0.034 0.000 1.085 240 L CA 1.663 56.487 54.840 -0.027 0.000 0.755 240 L CB -0.328 41.720 42.059 -0.017 0.000 0.904 240 L HN -0.186 nan 8.230 nan 0.000 0.435 241 E N -0.452 119.731 120.200 -0.028 0.000 2.110 241 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 241 E C 2.352 178.928 176.600 -0.040 0.000 0.988 241 E CA 1.414 57.796 56.400 -0.030 0.000 0.804 241 E CB -0.572 29.115 29.700 -0.021 0.000 0.745 241 E HN 0.418 nan 8.360 nan 0.000 0.458 242 V N 0.962 120.853 119.914 -0.040 0.000 2.287 242 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 242 V C 2.554 178.608 176.094 -0.067 0.000 1.053 242 V CA 1.443 63.715 62.300 -0.046 0.000 1.027 242 V CB -0.569 31.231 31.823 -0.039 0.000 0.646 242 V HN 0.070 nan 8.190 nan 0.000 0.447 243 V N -0.278 119.590 119.914 -0.077 0.000 2.358 243 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 243 V C 2.568 178.571 176.094 -0.151 0.000 1.047 243 V CA 1.990 64.219 62.300 -0.119 0.000 1.035 243 V CB -0.805 30.946 31.823 -0.120 0.000 0.658 243 V HN 0.459 nan 8.190 nan 0.000 0.452 244 R N -0.256 120.177 120.500 -0.111 0.000 2.091 244 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 244 R C 2.541 178.782 176.300 -0.098 0.000 1.136 244 R CA 1.849 57.886 56.100 -0.104 0.000 0.959 244 R CB -0.409 29.858 30.300 -0.056 0.000 0.856 244 R HN 0.457 nan 8.270 nan 0.000 0.437 245 R N 1.038 121.491 120.500 -0.078 0.000 2.073 245 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 245 R C 2.134 178.383 176.300 -0.084 0.000 1.134 245 R CA 1.483 57.544 56.100 -0.066 0.000 0.952 245 R CB -0.257 30.013 30.300 -0.050 0.000 0.850 245 R HN 0.164 nan 8.270 nan 0.000 0.433 246 I N 0.378 120.886 120.570 -0.103 0.000 2.226 246 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 246 I C 2.258 178.284 176.117 -0.152 0.000 1.100 246 I CA 1.071 62.303 61.300 -0.114 0.000 1.374 246 I CB -0.112 37.817 38.000 -0.119 0.000 1.057 246 I HN 0.063 nan 8.210 nan 0.000 0.413 247 V N 0.818 120.598 119.914 -0.223 0.000 2.358 247 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 247 V C 2.676 178.666 176.094 -0.174 0.000 1.047 247 V CA 1.903 64.016 62.300 -0.312 0.000 1.035 247 V CB -0.936 30.557 31.823 -0.551 0.000 0.658 247 V HN 0.492 nan 8.190 nan 0.000 0.452 248 A N -0.388 122.362 122.820 -0.116 0.000 1.902 248 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 248 A C 2.150 179.707 177.584 -0.045 0.000 1.181 248 A CA 1.654 53.657 52.037 -0.057 0.000 0.623 248 A CB -0.401 18.574 19.000 -0.041 0.000 0.818 248 A HN 0.511 nan 8.150 nan 0.000 0.443 249 E N -0.028 120.138 120.200 -0.056 0.000 2.268 249 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 249 E C 1.934 178.512 176.600 -0.038 0.000 0.995 249 E CA 0.506 56.882 56.400 -0.041 0.000 0.836 249 E CB -0.338 29.337 29.700 -0.042 0.000 0.763 249 E HN 0.595 nan 8.360 nan 0.000 0.491 250 R N 0.242 120.710 120.500 -0.054 0.000 2.328 250 R HA 0.016 4.356 4.340 -0.000 0.000 0.207 250 R C 1.487 177.782 176.300 -0.008 0.000 1.056 250 R CA 0.822 56.900 56.100 -0.037 0.000 1.016 250 R CB 0.043 30.306 30.300 -0.061 0.000 0.872 250 R HN -0.009 nan 8.270 nan 0.000 0.471 251 A N 0.020 122.837 122.820 -0.005 0.000 2.430 251 A HA 0.128 4.447 4.320 -0.000 0.000 0.243 251 A C 0.271 177.859 177.584 0.007 0.000 1.254 251 A CA -0.108 51.937 52.037 0.013 0.000 0.914 251 A CB 0.399 19.415 19.000 0.026 0.000 0.998 251 A HN 0.009 nan 8.150 nan 0.000 0.515 252 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 252 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 252 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 252 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 252 Q HN 0.000 nan 8.270 nan 0.000 0.481